*HEADER    ANTIBIOTIC                              27-AUG-10   2L2W              
*TITLE     THIOSTREPTON                                                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: THIOSTREPTON;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: ALANINAMIDE, BRYAMYCIN, GARGON, THIACTIN                    
*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 2L2W    0                                                


# Intraresidue NOEs

assign (resid  0 and name HC3 ) (resid  0 and name HC5 ) 4.05 2.05 2.05
assign (resid  0 and name HC3 ) (resid  0 and name HC8 ) 5.25 4.82 1.25
assign (resid  0 and name HC5 ) (resid  0 and name HC6 ) 2.14 0.57 0.57
assign (resid  0 and name HC5 ) (resid  0 and name HC71) 5.65 5.59 0.85
assign (resid  0 and name HC5 ) (resid  0 and name HC8 ) 5.41 5.11 1.09
assign (resid  0 and name HC5 ) (resid  0 and name H13 ) 1.87 0.44 0.44
assign (resid  0 and name HC5 ) (resid  0 and name H14#) 2.56 0.82 0.82
assign (resid  0 and name HC6 ) (resid  0 and name HC71) 2.45 0.75 0.75
assign (resid  0 and name HC6 ) (resid  0 and name HC8 ) 4.19 2.19 2.19
assign (resid  0 and name HC6 ) (resid  0 and name H13 ) 4.41 2.43 2.09
assign (resid  0 and name HC6 ) (resid  0 and name H14#) 3.58 1.60 1.60
assign (resid  0 and name HC71) (resid  0 and name HC8 ) 2.52 0.80 0.80
assign (resid  0 and name H13 ) (resid  0 and name H14#) 2.45 0.75 0.75
assign (resid  1 and name HA  ) (resid  1 and name HB  ) 2.58 0.83 0.83
assign (resid  1 and name HA  ) (resid  1 and name HG2#) 2.59 0.84 0.84
assign (resid  1 and name HB  ) (resid  1 and name HG13) 2.75 0.94 0.94
assign (resid  1 and name HB  ) (resid  1 and name HG2#) 2.40 0.72 0.72
assign (resid  1 and name HG12) (resid  1 and name HD1#) 2.22 0.99 0.99
assign (resid  1 and name HG13) (resid  1 and name HD1#) 2.46 0.91 0.91
assign (resid  2 and name H   ) (resid  2 and name HA  ) 2.49 0.77 0.77
assign (resid  2 and name H   ) (resid  2 and name HB# ) 2.48 0.77 0.77
assign (resid  2 and name HA  ) (resid  2 and name HB# ) 2.49 0.78 0.78
assign (resid  3 and name H   ) (resid  3 and name HB2 ) 4.00 2.40 2.40
assign (resid  3 and name HB1 ) (resid  3 and name HB2 ) 1.56 0.31 0.64
assign (resid  4 and name H   ) (resid  4 and name HA  ) 2.76 0.95 0.95
assign (resid  4 and name H   ) (resid  4 and name HB# ) 2.56 0.82 0.82
assign (resid  4 and name HA  ) (resid  4 and name HB# ) 2.20 0.61 0.61
assign (resid  5 and name H   ) (resid  5 and name HB2 ) 3.60 1.62 1.62
assign (resid  5 and name H   ) (resid  5 and name HB3 ) 4.03 2.03 2.03
assign (resid  5 and name HB2 ) (resid  5 and name HB3 ) 1.79 0.40 0.41
assign (resid  7 and name H   ) (resid  7 and name HA  ) 2.58 0.83 0.83
assign (resid  7 and name H   ) (resid  7 and name HB  ) 3.06 1.17 1.17
assign (resid  7 and name H   ) (resid  7 and name HG2#) 2.54 0.81 0.81
assign (resid  7 and name HA  ) (resid  7 and name HB  ) 2.47 0.76 0.76
assign (resid  7 and name HA  ) (resid  7 and name HG2#) 3.34 1.40 1.40
assign (resid  7 and name HB  ) (resid  7 and name HG2#) 2.21 0.61 0.61
assign (resid  8 and name H1  ) (resid  8 and name HB1 ) 3.86 1.87 1.87
assign (resid  8 and name H1  ) (resid  8 and name HG# ) 2.99 1.12 1.12
assign (resid  8 and name HB1 ) (resid  8 and name HG# ) 2.07 0.54 0.54
assign (resid  9 and name HA  ) (resid  9 and name HB2 ) 2.87 1.03 1.03
assign (resid  9 and name HA  ) (resid  9 and name HB3 ) 3.37 1.42 1.42
assign (resid  9 and name HB2 ) (resid  9 and name HB3 ) 2.49 0.78 0.78
assign (resid 10 and name H   ) (resid 10 and name HA  ) 2.47 0.76 0.76
assign (resid 10 and name H   ) (resid 10 and name HG1 ) 2.53 0.80 0.80
assign (resid 10 and name H   ) (resid 10 and name HG2#) 3.77 1.77 1.77
assign (resid 10 and name HA  ) (resid 10 and name HG1 ) 3.13 1.22 1.22
assign (resid 10 and name HA  ) (resid 10 and name HG2#) 2.57 0.82 0.82
assign (resid 10 and name HG1 ) (resid 10 and name HD1#) 2.19 0.60 0.60
assign (resid 10 and name HG2#) (resid 10 and name HD1#) 1.80 0.65 0.65
assign (resid 12 and name H   ) (resid 12 and name HA  ) 2.72 0.92 0.92
assign (resid 12 and name H   ) (resid 12 and name HB  ) 3.30 1.36 1.36
assign (resid 12 and name H   ) (resid 12 and name HG2#) 2.66 0.89 0.89
assign (resid 12 and name HA  ) (resid 12 and name HB  ) 2.37 0.70 0.70
assign (resid 12 and name HA  ) (resid 12 and name HG2#) 2.36 0.70 0.70
assign (resid 12 and name HB  ) (resid 12 and name HG2#) 2.16 0.58 0.58
assign (resid 13 and name HB  ) (resid 13 and name HC  ) 2.24 0.63 0.63
assign (resid 14 and name HB2 ) (resid 14 and name HB3 ) 2.25 0.64 0.64
assign (resid 16 and name H   ) (resid 16 and name HB1 ) 3.43 1.47 1.47
assign (resid 16 and name H   ) (resid 16 and name HB2 ) 3.59 1.61 1.61
assign (resid 16 and name HB1 ) (resid 16 and name HB2 ) 1.70 0.36 0.50
assign (resid 17 and name H   ) (resid 17 and name HB1 ) 3.96 2.74 2.54
assign (resid 17 and name H   ) (resid 17 and name HB2 ) 4.02 3.23 2.48
assign (resid 17 and name HB1 ) (resid 17 and name HB2 ) 1.78 0.39 0.42
assign (resid 18 and name HN1 ) (resid 18 and name HN2 ) 1.68 0.42 0.52


# Sequential NOEs

assign (resid  0 and name HC6 ) (resid  1 and name HA  ) 4.50 2.53 2.00
assign (resid  0 and name HC71) (resid  1 and name HA  ) 2.48 0.77 0.77
assign (resid  0 and name HC71) (resid  1 and name HG2#) 3.04 1.16 1.16
assign (resid  0 and name HC8 ) (resid  1 and name HA  ) 2.17 0.59 0.59
assign (resid  0 and name HC8 ) (resid  1 and name HB  ) 4.78 2.86 1.72
assign (resid  0 and name HC8 ) (resid  1 and name HG12) 3.76 1.76 1.76
assign (resid  1 and name HA  ) (resid  2 and name H   ) 3.14 1.23 1.23
assign (resid  1 and name HA  ) (resid  2 and name HA  ) 4.46 3.48 2.04
assign (resid  1 and name HA  ) (resid  2 and name HB# ) 2.70 0.91 0.91
assign (resid  1 and name HB  ) (resid  2 and name H   ) 3.23 1.30 1.30
assign (resid  1 and name HB  ) (resid  2 and name HB# ) 3.09 1.19 1.19
assign (resid  1 and name HG13) (resid  2 and name H   ) 2.98 1.11 1.11
assign (resid  2 and name H   ) (resid  3 and name HB1 ) 3.24 1.58 1.58
assign (resid  2 and name HA  ) (resid  3 and name H   ) 2.13 0.57 0.57
assign (resid  2 and name HB# ) (resid  3 and name H   ) 2.72 0.92 0.92
assign (resid  2 and name HB# ) (resid  3 and name HB2 ) 4.71 3.88 1.79
assign (resid  3 and name H   ) (resid  4 and name HA  ) 4.01 2.81 2.49
assign (resid  3 and name H   ) (resid  4 and name HB# ) 2.83 1.40 1.40
assign (resid  3 and name HB1 ) (resid  4 and name H   ) 3.78 1.79 1.79
assign (resid  3 and name HB2 ) (resid  4 and name H   ) 1.79 0.40 0.41
assign (resid  3 and name HB2 ) (resid  4 and name HA  ) 5.26 4.15 1.24
assign (resid  3 and name HB2 ) (resid  4 and name HB# ) 4.27 2.28 2.23
assign (resid  4 and name H   ) (resid  5 and name H   ) 3.53 2.18 2.18
assign (resid  4 and name HA  ) (resid  5 and name H   ) 2.05 0.52 0.52
assign (resid  4 and name HB# ) (resid  5 and name H   ) 3.38 1.43 1.43
assign (resid  5 and name HB2 ) (resid  6 and name HB  ) 3.23 1.83 1.83
assign (resid  5 and name HB3 ) (resid  6 and name HB  ) 3.19 1.78 1.78
assign (resid  6 and name HB  ) (resid  7 and name H   ) 3.84 2.58 2.58
assign (resid  6 and name HB  ) (resid  7 and name HA  ) 4.62 3.73 1.88
assign (resid  6 and name HB  ) (resid  7 and name HG2#) 5.82 5.82 0.68
assign (resid  7 and name H   ) (resid  8 and name H1  ) 3.61 1.62 1.62
assign (resid  7 and name H   ) (resid  8 and name HG# ) 2.65 1.05 1.05
assign (resid  7 and name HA  ) (resid  8 and name H1  ) 2.34 0.68 0.68
assign (resid  7 and name HA  ) (resid  8 and name HB1 ) 6.17 6.17 0.33
assign (resid  7 and name HA  ) (resid  8 and name HG# ) 3.39 1.43 1.43
assign (resid  7 and name HB  ) (resid  8 and name H1  ) 3.61 1.63 1.63
assign (resid  7 and name HG2#) (resid  8 and name H1  ) 2.84 1.01 1.01
assign (resid  8 and name H1  ) (resid  9 and name HA  ) 3.68 1.70 1.70
assign (resid  8 and name HB1 ) (resid  9 and name HA  ) 3.29 1.89 1.89
assign (resid  8 and name HB1 ) (resid  9 and name HB2 ) 5.22 4.76 1.28
assign (resid  9 and name HA  ) (resid 10 and name H   ) 2.82 0.99 0.99
assign (resid  9 and name HA  ) (resid 10 and name HA  ) 4.89 4.18 1.61
assign (resid  9 and name HA  ) (resid 10 and name HG1 ) 3.94 1.94 1.94
assign (resid  9 and name HB2 ) (resid 10 and name H   ) 3.87 1.87 1.87
assign (resid  9 and name HB2 ) (resid 10 and name HA  ) 3.44 2.07 2.07
assign (resid 10 and name HA  ) (resid 11 and name HB  ) 3.23 1.83 1.83
assign (resid 10 and name HG2#) (resid 11 and name HB  ) 2.97 1.10 1.10
assign (resid 11 and name HB  ) (resid 12 and name H   ) 4.41 2.92 2.09
assign (resid 11 and name HB  ) (resid 12 and name HA  ) 4.53 3.58 1.97
assign (resid 11 and name HB  ) (resid 12 and name HG2#) 3.09 1.19 1.19
assign (resid 12 and name HA  ) (resid 13 and name HB  ) 4.18 2.62 2.32
assign (resid 13 and name HC  ) (resid 14 and name HB2 ) 4.70 3.31 1.80
assign (resid 13 and name HC  ) (resid 14 and name HB3 ) 4.06 2.06 2.06
assign (resid 15 and name HB  ) (resid 16 and name H   ) 4.39 3.38 2.11
assign (resid 15 and name HB  ) (resid 16 and name HB1 ) 4.66 3.80 1.84
assign (resid 16 and name H   ) (resid 17 and name H   ) 4.28 3.20 2.22
assign (resid 16 and name H   ) (resid 17 and name HB1 ) 4.36 3.33 2.14
assign (resid 16 and name HB1 ) (resid 17 and name H   ) 4.38 2.40 2.12
assign (resid 16 and name HB2 ) (resid 17 and name H   ) 1.99 0.49 0.49
assign (resid 17 and name HB2 ) (resid 18 and name HN1 ) 3.73 1.74 1.74
assign (resid 17 and name HB2 ) (resid 18 and name HN2 ) 2.44 0.74 0.74
assign (resid  0 and name HC3 ) (resid 12 and name HG2#) 5.03 4.43 1.47
assign (resid  0 and name HC8 ) (resid 12 and name HG2#) 4.17 3.04 2.33
assign (resid  5 and name H   ) (resid 13 and name HB  ) 4.24 2.70 2.26
assign (resid  5 and name H   ) (resid 13 and name HC  ) 3.19 1.27 1.27
assign (resid  5 and name HB2 ) (resid 13 and name HB  ) 6.50 6.50 0.00
assign (resid  5 and name HB2 ) (resid 13 and name HC  ) 3.74 1.74 1.74
assign (resid  5 and name HB3 ) (resid 13 and name HB  ) 4.52 2.56 1.98
assign (resid  5 and name HB3 ) (resid 13 and name HC  ) 2.15 0.58 0.58
assign (resid  5 and name H   ) (resid 14 and name HB2 ) 3.35 1.40 1.40
assign (resid  5 and name H   ) (resid 14 and name HB3 ) 5.17 4.68 1.33
assign (resid  5 and name HB2 ) (resid 14 and name HB2 ) 2.68 0.90 0.90
assign (resid  5 and name HB2 ) (resid 14 and name HB3 ) 2.96 1.10 1.10
assign (resid  5 and name HB3 ) (resid 14 and name HB2 ) 3.38 1.43 1.43
assign (resid  5 and name HB3 ) (resid 14 and name HB3 ) 2.59 0.84 0.84


# Medium and long range NOEs

assign (resid  0 and name HC3 ) (resid  3 and name H   ) 3.97 2.36 2.36
assign (resid  0 and name HC3 ) (resid  3 and name HB1 ) 3.51 1.54 1.54
assign (resid  0 and name HC3 ) (resid  3 and name HB2 ) 3.10 1.45 1.45
assign (resid  0 and name HC3 ) (resid  4 and name HA  ) 3.09 1.67 1.67
assign (resid  0 and name HC3 ) (resid  4 and name HB# ) 3.34 1.95 1.95
assign (resid  0 and name HC3 ) (resid  5 and name H   ) 2.69 1.27 1.27
assign (resid  0 and name HC3 ) (resid  6 and name HB  ) 3.23 1.30 1.30
assign (resid  0 and name HC3 ) (resid  7 and name HA  ) 5.01 4.40 1.49
assign (resid  0 and name HC3 ) (resid  7 and name HG2#) 3.86 1.86 1.86
assign (resid  0 and name HC5 ) (resid  7 and name HA  ) 5.09 4.54 1.41
assign (resid  0 and name HC6 ) (resid  2 and name H   ) 5.10 4.55 1.40
assign (resid  0 and name HC71) (resid 10 and name HD1#) 2.81 0.98 0.98
assign (resid  0 and name HC8 ) (resid  2 and name H   ) 3.11 1.21 1.21
assign (resid  0 and name HC8 ) (resid  2 and name HB# ) 2.88 1.45 1.45
assign (resid  0 and name H13 ) (resid  6 and name HB  ) 4.17 2.17 2.17
assign (resid  0 and name H13 ) (resid  7 and name HA  ) 4.46 2.48 2.04
assign (resid  0 and name H14#) (resid  3 and name HB1 ) 2.59 0.84 0.84
assign (resid  0 and name H14#) (resid  4 and name H   ) 4.57 3.65 1.93
assign (resid  1 and name HA  ) (resid 10 and name HD1#) 2.76 0.95 0.95
assign (resid  2 and name HA  ) (resid 12 and name HG2#) 2.95 1.09 1.09
assign (resid  2 and name HB# ) (resid 12 and name HB  ) 4.89 4.78 1.61
assign (resid  2 and name HB# ) (resid 12 and name HG2#) 3.32 1.38 1.38
assign (resid  3 and name H   ) (resid 12 and name HB  ) 3.57 1.59 1.59
assign (resid  3 and name H   ) (resid 12 and name HG2#) 2.48 0.77 0.77
assign (resid  3 and name HB1 ) (resid  6 and name HB  ) 3.32 2.21 2.21
assign (resid  4 and name H   ) (resid 12 and name HB  ) 4.46 3.49 2.04
assign (resid  4 and name HA  ) (resid 12 and name HA  ) 4.32 2.34 2.18
assign (resid  4 and name HA  ) (resid 12 and name HB  ) 2.27 0.64 0.64
assign (resid  4 and name HA  ) (resid 12 and name HG2#) 3.41 1.46 1.46
assign (resid  4 and name HA  ) (resid 14 and name HB2 ) 4.89 4.19 1.61
assign (resid  4 and name HB# ) (resid 12 and name HA  ) 4.49 3.52 2.01
assign (resid  4 and name HB# ) (resid 12 and name HB  ) 4.09 2.09 2.09
assign (resid  4 and name HB# ) (resid 14 and name HB2 ) 3.70 1.72 1.72
assign (resid  5 and name H   ) (resid 12 and name HA  ) 3.60 1.62 1.62
assign (resid  5 and name H   ) (resid 12 and name HB  ) 2.44 0.75 0.75
assign (resid  5 and name H   ) (resid 12 and name HG2#) 4.25 2.26 2.25
assign (resid  7 and name H   ) (resid 13 and name HB  ) 2.58 0.83 0.83
assign (resid  7 and name H   ) (resid 13 and name HC  ) 3.32 1.38 1.38
assign (resid  7 and name HA  ) (resid 13 and name HB  ) 5.26 4.84 1.24
assign (resid  7 and name HB  ) (resid 12 and name H   ) 5.09 4.54 1.41
assign (resid  7 and name HB  ) (resid 13 and name HB  ) 6.22 6.22 0.28
assign (resid  7 and name HG2#) (resid  9 and name HA  ) 4.15 2.15 2.15
assign (resid  7 and name HG2#) (resid 10 and name H   ) 2.19 0.60 0.60
assign (resid  7 and name HG2#) (resid 10 and name HA  ) 4.78 4.00 1.72
assign (resid  7 and name HG2#) (resid 11 and name HB  ) 5.30 5.30 1.20
assign (resid  7 and name HG2#) (resid 12 and name H   ) 2.57 0.82 0.82
assign (resid  7 and name HG2#) (resid 12 and name HA  ) 3.82 2.18 2.18
assign (resid  7 and name HG2#) (resid 13 and name HB  ) 3.75 1.76 1.76
assign (resid  8 and name H1  ) (resid 10 and name H   ) 3.48 1.51 1.51
assign (resid  8 and name HG# ) (resid 13 and name HB  ) 2.93 1.07 1.07
assign (resid 10 and name H   ) (resid 12 and name H   ) 3.95 2.73 2.55
assign (resid 10 and name HG2#) (resid 12 and name H   ) 2.67 0.89 0.89
assign (resid 14 and name HB2 ) (resid 16 and name H   ) 4.29 2.76 2.21
assign (resid 14 and name HB3 ) (resid 16 and name H   ) 3.75 1.75 1.75


# Ambiguous NOEs

assign (resid  0 and name HC3 ) (resid 12 and name HB  ) 4.45 2.98 2.05
    or (resid  0 and name HC3 ) (resid  0 and name HC6 )               
assign (resid 12 and name HB  ) (resid  2 and name HA  ) 5.61 5.51 0.89
    or (resid  0 and name HC6 ) (resid 10 and name HG1 )               
    or (resid  0 and name HC6 ) (resid  2 and name HA  )               
assign (resid  0 and name HC8 ) (resid  7 and name HG2#) 3.72 1.73 1.73
    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  ) 3.87 1.87 1.87
    or (resid  0 and name HC8 ) (resid 10 and name HG1 )               
assign (resid 10 and name HG2#) (resid  0 and name HC8 ) 3.54 1.88 1.88
    or (resid  1 and name HG12) (resid  0 and name HC8 )               
assign (resid 10 and name HG2#) (resid 10 and name HG1 ) 2.90 1.05 1.05
    or (resid  1 and name HG12) (resid  2 and name HA  )               
assign (resid  7 and name HG2#) (resid  0 and name HC5 ) 4.11 2.54 2.39
    or (resid  1 and name HG2#) (resid  0 and name HC5 )               
assign (resid  7 and name HG2#) (resid  0 and name HC8 ) 3.38 1.43 1.43
    or (resid  1 and name HG2#) (resid  0 and name HC8 )               
assign (resid  2 and name H   ) (resid  1 and name HG2#) 2.41 0.72 0.72
    or (resid  2 and name H   ) (resid  1 and name HD1#)               
    or (resid  2 and name H   ) (resid  7 and name HG2#)               
assign (resid  2 and name HB# ) (resid 12 and name HB  ) 4.53 3.59 1.97
    or (resid  2 and name HB# ) (resid  0 and name HC6 )               
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 H14#) 2.33 0.81 0.81
    or (resid  3 and name HB2 ) (resid  0 and name H14#)               
assign (resid  0 and name H13 ) (resid  0 and name HC3 ) 2.98 1.11 1.11
    or (resid  3 and name HB2 ) (resid  0 and name HC3 )               
assign (resid  4 and name HB# ) (resid  3 and name HB1 ) 4.16 2.17 2.17
    or (resid  4 and name HB# ) (resid 12 and name HA  )               
assign (resid  6 and name HB  ) (resid  0 and name H13 ) 5.25 5.25 1.25
    or (resid  6 and name HB  ) (resid  3 and name HB2 )               
assign (resid  0 and name H14#) (resid  0 and name HC3 ) 2.83 1.00 1.00
    or (resid  7 and name HB  ) (resid  0 and name HC3 )               
assign (resid 10 and name HD1#) (resid  0 and name HC71) 2.94 1.73 1.73
    or (resid  7 and name HB  ) (resid  0 and name HC71)               
assign (resid 10 and name HD1#) (resid  0 and name HC71) 2.98 1.56 1.56
    or (resid  7 and name HB  ) (resid  0 and name HC71)               
    or (resid  0 and name H14#) (resid  0 and name HC71)               
assign (resid 10 and name HD1#) (resid  0 and name HC8 ) 2.68 0.90 0.90
    or (resid  7 and name HB  ) (resid  0 and name HC8 )               
assign (resid  0 and name H14#) (resid  4 and name HA  ) 4.59 3.15 1.91
    or (resid  7 and name HB  ) (resid  4 and name HA  )               
assign (resid  0 and name H14#) (resid  6 and name HB  ) 4.21 2.22 2.22
    or (resid  7 and name HB  ) (resid  6 and name HB  )               
assign (resid 10 and name HD1#) (resid  9 and name HA  ) 3.77 1.78 1.78
    or (resid  7 and name HB  ) (resid  9 and name HA  )               
assign (resid  1 and name HG2#) (resid  0 and name HC71) 3.24 1.83 1.83
    or (resid  7 and name HG2#) (resid  0 and name HC71)               
assign (resid  1 and name HG2#) (resid  2 and name H   ) 2.52 0.96 0.96
    or (resid  7 and name HG2#) (resid  2 and name H   )               
assign (resid  7 and name HG2#) (resid 10 and name HG1 ) 3.56 1.58 1.58
    or (resid  7 and name HG2#) (resid  2 and name HA  )               
assign (resid  1 and name HG2#) (resid  0 and name HC6 ) 3.53 1.56 1.56
    or (resid  7 and name HG2#) (resid 12 and name HB  )               
    or (resid  7 and name HG2#) (resid  0 and name HC6 )               
assign (resid 10 and name H   ) (resid 10 and name HD1#) 3.72 1.73 1.73
    or (resid 10 and name H   ) (resid  7 and name HB  )               
assign (resid  0 and name H14#) (resid  0 and name HC6 ) 3.77 1.78 1.78
    or (resid 10 and name HD1#) (resid  0 and name HC6 )               
    or (resid  7 and name HB  ) (resid  0 and name HC6 )               
assign (resid  7 and name HB  ) (resid  7 and name HG2#) 2.19 0.60 0.60
    or (resid 10 and name HD1#) (resid  1 and name HG2#)               
assign (resid  0 and name H14#) (resid  2 and name H   ) 3.32 1.92 1.92
    or (resid 10 and name HD1#) (resid  2 and name H   )               
    or (resid  7 and name HB  ) (resid  2 and name H   )               
assign (resid  7 and name HB  ) (resid  7 and name HG2#) 2.33 1.09 1.09
    or (resid 10 and name HD1#) (resid  7 and name HG2#)               
assign (resid  2 and name HA  ) (resid 12 and name HB  ) 5.53 5.35 0.97
    or (resid 10 and name HG1 ) (resid  0 and name HC6 )               
assign (resid  2 and name HA  ) (resid  1 and name HA  ) 4.17 2.18 2.18
    or (resid 10 and name HG1 ) (resid  1 and name HA  )               
assign (resid  1 and name HG12) (resid  0 and name HC6 ) 3.74 2.10 2.10
    or (resid 10 and name HG2#) (resid  0 and name HC6 )               
assign (resid  1 and name HG12) (resid  1 and name HA  ) 3.48 1.51 1.51
    or (resid 10 and name HG2#) (resid  1 and name HA  )               
assign (resid  3 and name HB1 ) (resid  3 and name H   ) 3.49 1.52 1.52
    or (resid 12 and name HA  ) (resid  3 and name H   )               
assign (resid  0 and name HC6 ) (resid  1 and name HG2#) 3.52 1.55 1.55
    or (resid 12 and name HB  ) (resid  7 and name HG2#)               
assign (resid  0 and name HC6 ) (resid  1 and name HG2#) 3.84 2.58 2.58
    or (resid 12 and name HB  ) (resid  7 and name HG2#)               
    or (resid  0 and name HC6 ) (resid  1 and name HD1#)               
    or (resid  0 and name HC6 ) (resid  7 and name HG2#)               

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HC3  QUA   0           HC3      QUA   0  -0.514  -2.020  -2.453
    2    HC8  QUA   0           HC8      QUA   0  -5.252  -2.322   0.796
    3    H16  QUA   0           H16      QUA   0  -6.040  -0.594  -1.323
    4   HC71  QUA   0          HC71      QUA   0  -7.327  -2.965  -0.604
    5    H13  QUA   0           H13      QUA   0  -3.166  -2.587  -4.879
    6    H15  QUA   0           H15      QUA   0  -1.152  -2.397  -5.734
    7    HC5  QUA   0           HC5      QUA   0  -5.010  -3.017  -4.063
    8   H141  QUA   0          H141      QUA   0  -3.220  -4.863  -3.965
    9   H142  QUA   0          H142      QUA   0  -1.471  -4.810  -3.745
   10   H143  QUA   0          H143      QUA   0  -2.158  -4.749  -5.368
   11    HC6  QUA   0           HC6      QUA   0  -7.008  -3.581  -2.979
   12    H    ILE   1           H        ILE   1  -5.035  -4.747  -0.479
   13    HA   ILE   1           HA       ILE   1  -6.806  -3.859   1.446
   14    HB   ILE   1           HB       ILE   1  -7.345  -6.177   2.338
   15   HG12  ILE   1          HG12      ILE   1  -6.973  -6.967  -0.559
   16   HG13  ILE   1          HG13      ILE   1  -5.803  -7.336   0.703
   17   HG21  ILE   1          HG21      ILE   1  -9.015  -4.634   1.410
   18   HG22  ILE   1          HG22      ILE   1  -9.411  -6.319   1.070
   19   HG23  ILE   1          HG23      ILE   1  -8.725  -5.302  -0.196
   20   HD11  ILE   1          HD11      ILE   1  -8.643  -8.312   0.534
   21   HD12  ILE   1          HD12      ILE   1  -7.558  -8.609   1.891
   22   HD13  ILE   1          HD13      ILE   1  -7.174  -9.257   0.296
   23    H    ALA   2           H        ALA   2  -3.996  -5.226   0.270
   24    HA   ALA   2           HA       ALA   2  -2.531  -4.832   2.653
   25    HB1  ALA   2           HB1      ALA   2  -3.782  -6.864   3.294
   26    HB2  ALA   2           HB2      ALA   2  -2.034  -7.105   3.274
   27    HB3  ALA   2           HB3      ALA   2  -3.026  -7.719   1.950
   28    H    DHA   3           H        DHA   3  -0.545  -4.436   2.072
   29    HB1  DHA   3           HB1      DHA   3   0.111  -5.863  -1.290
   30    HB2  DHA   3           HB2      DHA   3   1.732  -4.947  -1.409
   31    H    ALA   4           H        ALA   4   2.916  -3.932  -0.546
   32    HA   ALA   4           HA       ALA   4   3.052  -1.779   1.450
   33    HB1  ALA   4           HB1      ALA   4   4.518  -3.616   2.177
   34    HB2  ALA   4           HB2      ALA   4   5.427  -2.161   1.769
   35    HB3  ALA   4           HB3      ALA   4   5.383  -3.517   0.643
   36    H    SER   5           H        SER   5   3.175   0.125   0.448
   37    HB2  SER   5           HB2      SER   5   5.315  -0.248  -2.647
   38    HB3  SER   5           HB3      SER   5   5.170   1.479  -2.954
   39    HB   BB9   6           HB       BB9   6   1.072  -1.234  -5.288
   40    H    THR   7           H        THR   7  -0.545   1.859  -2.381
   41    HA   THR   7           HA       THR   7  -2.841   1.851  -4.212
   42    HB   THR   7           HB       THR   7  -3.419   0.293  -2.421
   43    HG1  THR   7           HG1      THR   7  -5.110   2.085  -1.496
   44   HG21  THR   7          HG21      THR   7  -3.111   2.591  -0.490
   45   HG22  THR   7          HG22      THR   7  -1.907   1.320  -0.697
   46   HG23  THR   7          HG23      THR   7  -3.523   0.918  -0.116
   47    H    DBU   8           H1       DBU   8  -4.426   3.602  -3.490
   48    HB   DBU   8           HB1      DBU   8  -3.669   7.580  -3.586
   49    HG1  DBU   8           HG1      DBU   8  -1.585   5.775  -4.613
   50    HG2  DBU   8           HG2      DBU   8  -2.217   7.182  -5.466
   51    HG3  DBU   8           HG3      DBU   8  -2.980   5.607  -5.678
   52    HA   DCY   9           HA       DCY   9  -7.239   5.674  -0.444
   53    HB2  DCY   9           HB2      DCY   9  -6.622   7.747   0.400
   54    HB3  DCY   9           HB3      DCY   9  -4.956   7.222   0.743
   55    H    TS9  10           HN1      TS9  10  -5.992   3.162   0.454
   56    HA   TS9  10           HA       TS9  10  -7.039   3.382   3.112
   57    HG3  TS9  10           HG3      TS9  10  -5.250   1.348   0.908
   58   HG21  TS9  10          HG21      TS9  10  -7.118  -0.334   3.380
   59   HG22  TS9  10          HG22      TS9  10  -7.767   1.158   4.061
   60   HG23  TS9  10          HG23      TS9  10  -6.052   0.784   4.225
   61    HG1  TS9  10           HG1      TS9  10  -7.663   1.839   0.410
   62    HD2  TS9  10           HD2      TS9  10  -9.556   1.758   2.418
   63   HD11  TS9  10          HD11      TS9  10  -7.797  -0.689   1.031
   64   HD12  TS9  10          HD12      TS9  10  -9.168   0.097   0.250
   65   HD13  TS9  10          HD13      TS9  10  -9.189  -0.186   1.990
   66    HB   BB9  11           HB       BB9  11  -2.702   3.858   5.891
   67    H    THR  12           H        THR  12  -1.937   1.453   2.096
   68    HA   THR  12           HA       THR  12   0.746   1.371   3.306
   69    HB   THR  12           HB       THR  12   1.146  -0.622   1.785
   70   HG21  THR  12          HG21      THR  12  -0.738  -0.606   4.106
   71   HG22  THR  12          HG22      THR  12   0.940  -1.151   4.018
   72   HG23  THR  12          HG23      THR  12  -0.340  -2.114   3.281
   73    HB   BB9  13           HB       BB9  13   1.238   4.125  -1.387
   74    HC   BB9  13           HC       BB9  13   3.493   2.841  -1.894
   75    HB2  MH6  14           HB2      MH6  14   6.337   0.067  -0.592
   76    HB3  MH6  14           HB3      MH6  14   7.034   1.343  -1.582
   77    HB   BB9  15           HB       BB9  15   8.103   4.051   3.603
   78    H    DHA  16           H        DHA  16   9.777   0.954   0.796
   79    HB1  DHA  16           HB1      DHA  16  12.470   1.679   3.236
   80    HB2  DHA  16           HB2      DHA  16  13.633   0.496   2.381
   81    H    DHA  17           HN       DHA  17  13.837  -0.594   1.045
   82    HB1  DHA  17           HB1      DHA  17  11.762  -2.043  -1.657
   83    HB2  DHA  17           HB2      DHA  17  13.199  -3.048  -2.295
   84    HN1  NH2  18           HT1      DHA  17  16.433  -3.325  -1.334
   85    HN2  NH2  18           HT2      DHA  17  14.916  -3.457  -2.105
  Start of MODEL    2
    1    HC3  QUA   0           HC3      QUA   0  -0.468  -1.999  -2.448
    2    HC8  QUA   0           HC8      QUA   0  -5.232  -2.354   0.756
    3    H16  QUA   0           H16      QUA   0  -6.268  -0.734  -1.332
    4   HC71  QUA   0          HC71      QUA   0  -7.295  -2.988  -0.675
    5    H13  QUA   0           H13      QUA   0  -3.093  -2.629  -4.894
    6    H15  QUA   0           H15      QUA   0  -0.581  -3.031  -5.279
    7    HC5  QUA   0           HC5      QUA   0  -4.931  -3.063  -4.098
    8   H141  QUA   0          H141      QUA   0  -1.368  -4.792  -3.690
    9   H142  QUA   0          H142      QUA   0  -1.978  -4.764  -5.345
   10   H143  QUA   0          H143      QUA   0  -3.103  -4.894  -3.993
   11    HC6  QUA   0           HC6      QUA   0  -6.938  -3.630  -3.037
   12    H    ILE   1           H        ILE   1  -5.004  -4.763  -0.493
   13    HA   ILE   1           HA       ILE   1  -6.835  -3.888   1.377
   14    HB   ILE   1           HB       ILE   1  -7.420  -6.199   2.237
   15   HG12  ILE   1          HG12      ILE   1  -6.869  -6.982  -0.637
   16   HG13  ILE   1          HG13      ILE   1  -5.823  -7.396   0.716
   17   HG21  ILE   1          HG21      ILE   1  -9.438  -6.321   0.925
   18   HG22  ILE   1          HG22      ILE   1  -8.696  -5.382  -0.370
   19   HG23  ILE   1          HG23      ILE   1  -9.022  -4.628   1.190
   20   HD11  ILE   1          HD11      ILE   1  -7.727  -8.620   1.733
   21   HD12  ILE   1          HD12      ILE   1  -7.183  -9.282   0.191
   22   HD13  ILE   1          HD13      ILE   1  -8.652  -8.308   0.264
   23    H    ALA   2           H        ALA   2  -4.008  -5.303   0.278
   24    HA   ALA   2           HA       ALA   2  -2.592  -4.867   2.684
   25    HB1  ALA   2           HB1      ALA   2  -2.143  -7.093   3.402
   26    HB2  ALA   2           HB2      ALA   2  -2.997  -7.772   2.016
   27    HB3  ALA   2           HB3      ALA   2  -3.895  -6.919   3.272
   28    H    DHA   3           H        DHA   3  -0.643  -4.382   2.061
   29    HB1  DHA   3           HB1      DHA   3  -0.044  -5.770  -1.320
   30    HB2  DHA   3           HB2      DHA   3   1.584  -4.866  -1.455
   31    H    ALA   4           H        ALA   4   2.791  -3.888  -0.601
   32    HA   ALA   4           HA       ALA   4   3.010  -1.787   1.436
   33    HB1  ALA   4           HB1      ALA   4   5.298  -3.567   0.599
   34    HB2  ALA   4           HB2      ALA   4   4.427  -3.683   2.128
   35    HB3  ALA   4           HB3      ALA   4   5.368  -2.237   1.756
   36    H    SER   5           H        SER   5   3.168   0.124   0.447
   37    HB2  SER   5           HB2      SER   5   5.316  -0.271  -2.638
   38    HB3  SER   5           HB3      SER   5   5.197   1.459  -2.941
   39    HB   BB9   6           HB       BB9   6   1.080  -1.179  -5.322
   40    H    THR   7           H        THR   7  -0.534   1.909  -2.399
   41    HA   THR   7           HA       THR   7  -2.863   1.835  -4.185
   42    HB   THR   7           HB       THR   7  -3.375   0.276  -2.374
   43    HG1  THR   7           HG1      THR   7  -5.338   1.048  -2.417
   44   HG21  THR   7          HG21      THR   7  -1.867   1.358  -0.679
   45   HG22  THR   7          HG22      THR   7  -3.463   0.920  -0.074
   46   HG23  THR   7          HG23      THR   7  -3.102   2.600  -0.467
   47    H    DBU   8           H1       DBU   8  -4.472   3.548  -3.479
   48    HB   DBU   8           HB1      DBU   8  -3.827   7.538  -3.657
   49    HG1  DBU   8           HG1      DBU   8  -2.399   7.136  -5.554
   50    HG2  DBU   8           HG2      DBU   8  -3.116   5.533  -5.714
   51    HG3  DBU   8           HG3      DBU   8  -1.710   5.770  -4.677
   52    HA   DCY   9           HA       DCY   9  -7.299   5.615  -0.427
   53    HB2  DCY   9           HB2      DCY   9  -6.722   7.719   0.365
   54    HB3  DCY   9           HB3      DCY   9  -5.039   7.240   0.697
   55    H    TS9  10           HN1      TS9  10  -5.961   3.156   0.509
   56    HA   TS9  10           HA       TS9  10  -6.995   3.420   3.174
   57    HG3  TS9  10           HG3      TS9  10  -5.411   1.169   0.847
   58   HG21  TS9  10          HG21      TS9  10  -6.009   0.839   4.325
   59   HG22  TS9  10          HG22      TS9  10  -7.105  -0.275   3.512
   60   HG23  TS9  10          HG23      TS9  10  -7.717   1.243   4.167
   61    HG1  TS9  10           HG1      TS9  10  -7.620   1.844   0.499
   62    HD2  TS9  10           HD2      TS9  10  -9.561   2.440   1.493
   63   HD11  TS9  10          HD11      TS9  10  -7.710  -0.683   1.110
   64   HD12  TS9  10          HD12      TS9  10  -9.099   0.078   0.337
   65   HD13  TS9  10          HD13      TS9  10  -9.106  -0.212   2.077
   66    HB   BB9  11           HB       BB9  11  -2.619   3.952   5.884
   67    H    THR  12           H        THR  12  -1.915   1.476   2.127
   68    HA   THR  12           HA       THR  12   0.777   1.380   3.311
   69    HB   THR  12           HB       THR  12   1.150  -0.619   1.803
   70   HG21  THR  12          HG21      THR  12   0.909  -1.144   4.034
   71   HG22  THR  12          HG22      THR  12  -0.374  -2.091   3.280
   72   HG23  THR  12          HG23      THR  12  -0.760  -0.577   4.101
   73    HB   BB9  13           HB       BB9  13   1.257   4.126  -1.390
   74    HC   BB9  13           HC       BB9  13   3.513   2.839  -1.893
   75    HB2  MH6  14           HB2      MH6  14   6.313   0.024  -0.564
   76    HB3  MH6  14           HB3      MH6  14   7.052   1.277  -1.552
   77    HB   BB9  15           HB       BB9  15   8.119   4.041   3.600
   78    H    DHA  16           H        DHA  16   9.790   0.871   0.864
   79    HB1  DHA  16           HB1      DHA  16  12.562   1.889   3.100
   80    HB2  DHA  16           HB2      DHA  16  13.697   0.602   2.368
   81    H    DHA  17           HN       DHA  17  13.852  -0.665   1.191
   82    HB1  DHA  17           HB1      DHA  17  11.662  -2.517  -1.149
   83    HB2  DHA  17           HB2      DHA  17  13.081  -3.596  -1.709
   84    HN1  NH2  18           HT1      DHA  17  16.364  -3.704  -0.893
   85    HN2  NH2  18           HT2      DHA  17  14.810  -3.960  -1.551
  Start of MODEL    3
    1    HC3  QUA   0           HC3      QUA   0  -0.561  -2.028  -2.477
    2    HC8  QUA   0           HC8      QUA   0  -5.282  -2.287   0.801
    3    H16  QUA   0           H16      QUA   0  -5.870  -0.464  -1.279
    4   HC71  QUA   0          HC71      QUA   0  -7.362  -2.944  -0.578
    5    H13  QUA   0           H13      QUA   0  -3.232  -2.584  -4.886
    6    H15  QUA   0           H15      QUA   0  -0.498  -3.043  -4.728
    7    HC5  QUA   0           HC5      QUA   0  -5.076  -2.992  -4.060
    8   H141  QUA   0          H141      QUA   0  -2.264  -4.749  -5.382
    9   H142  QUA   0          H142      QUA   0  -3.269  -4.859  -3.936
   10   H143  QUA   0          H143      QUA   0  -1.512  -4.805  -3.787
   11    HC6  QUA   0           HC6      QUA   0  -7.068  -3.548  -2.957
   12    H    ILE   1           H        ILE   1  -5.057  -4.710  -0.477
   13    HA   ILE   1           HA       ILE   1  -6.836  -3.849   1.458
   14    HB   ILE   1           HB       ILE   1  -7.389  -6.124   2.358
   15   HG12  ILE   1          HG12      ILE   1  -6.726  -7.018  -0.461
   16   HG13  ILE   1          HG13      ILE   1  -5.744  -7.370   0.956
   17   HG21  ILE   1          HG21      ILE   1  -9.009  -4.645   1.188
   18   HG22  ILE   1          HG22      ILE   1  -9.385  -6.361   1.044
   19   HG23  ILE   1          HG23      ILE   1  -8.648  -5.503  -0.309
   20   HD11  ILE   1          HD11      ILE   1  -7.722  -8.554   1.921
   21   HD12  ILE   1          HD12      ILE   1  -7.037  -9.295   0.475
   22   HD13  ILE   1          HD13      ILE   1  -8.520  -8.348   0.361
   23    H    ALA   2           H        ALA   2  -4.019  -5.258   0.274
   24    HA   ALA   2           HA       ALA   2  -2.539  -4.739   2.629
   25    HB1  ALA   2           HB1      ALA   2  -2.971  -7.657   2.026
   26    HB2  ALA   2           HB2      ALA   2  -3.756  -6.777   3.337
   27    HB3  ALA   2           HB3      ALA   2  -2.001  -6.974   3.331
   28    H    DHA   3           H        DHA   3  -0.509  -4.436   2.091
   29    HB1  DHA   3           HB1      DHA   3   0.098  -5.820  -1.298
   30    HB2  DHA   3           HB2      DHA   3   1.727  -4.918  -1.422
   31    H    ALA   4           H        ALA   4   2.928  -3.932  -0.560
   32    HA   ALA   4           HA       ALA   4   3.099  -1.789   1.444
   33    HB1  ALA   4           HB1      ALA   4   5.407  -3.540   0.600
   34    HB2  ALA   4           HB2      ALA   4   4.561  -3.642   2.144
   35    HB3  ALA   4           HB3      ALA   4   5.476  -2.191   1.733
   36    H    SER   5           H        SER   5   3.204   0.117   0.446
   37    HB2  SER   5           HB2      SER   5   5.352  -0.239  -2.643
   38    HB3  SER   5           HB3      SER   5   5.205   1.490  -2.944
   39    HB   BB9   6           HB       BB9   6   1.113  -1.210  -5.305
   40    H    THR   7           H        THR   7  -0.518   1.851  -2.370
   41    HA   THR   7           HA       THR   7  -2.828   1.831  -4.186
   42    HB   THR   7           HB       THR   7  -3.377   0.273  -2.385
   43    HG1  THR   7           HG1      THR   7  -5.341   1.083  -2.272
   44   HG21  THR   7          HG21      THR   7  -1.853   1.323  -0.682
   45   HG22  THR   7          HG22      THR   7  -3.456   0.897  -0.082
   46   HG23  THR   7          HG23      THR   7  -3.074   2.577  -0.461
   47    H    DBU   8           H1       DBU   8  -4.412   3.571  -3.482
   48    HB   DBU   8           HB1      DBU   8  -3.670   7.557  -3.557
   49    HG1  DBU   8           HG1      DBU   8  -2.156   7.178  -5.390
   50    HG2  DBU   8           HG2      DBU   8  -2.897   5.596  -5.632
   51    HG3  DBU   8           HG3      DBU   8  -1.539   5.773  -4.521
   52    HA   DCY   9           HA       DCY   9  -7.311   5.544  -0.508
   53    HB2  DCY   9           HB2      DCY   9  -6.835   7.675   0.265
   54    HB3  DCY   9           HB3      DCY   9  -5.160   7.255   0.696
   55    H    TS9  10           HN1      TS9  10  -5.941   3.133   0.487
   56    HA   TS9  10           HA       TS9  10  -7.018   3.423   3.143
   57    HG3  TS9  10           HG3      TS9  10  -5.167   1.358   1.090
   58   HG21  TS9  10          HG21      TS9  10  -7.728   1.287   4.182
   59   HG22  TS9  10          HG22      TS9  10  -6.040   0.790   4.284
   60   HG23  TS9  10          HG23      TS9  10  -7.221  -0.258   3.505
   61    HG1  TS9  10           HG1      TS9  10  -7.687   1.840   0.485
   62    HD2  TS9  10           HD2      TS9  10  -9.769   2.059   1.834
   63   HD11  TS9  10          HD11      TS9  10  -9.276   0.131   0.408
   64   HD12  TS9  10          HD12      TS9  10  -9.133  -0.207   2.133
   65   HD13  TS9  10          HD13      TS9  10  -7.832  -0.664   1.036
   66    HB   BB9  11           HB       BB9  11  -2.657   3.871   5.882
   67    H    THR  12           H        THR  12  -1.930   1.454   2.086
   68    HA   THR  12           HA       THR  12   0.753   1.349   3.290
   69    HB   THR  12           HB       THR  12   1.134  -0.639   1.755
   70   HG21  THR  12          HG21      THR  12   0.929  -1.171   3.988
   71   HG22  THR  12          HG22      THR  12  -0.360  -2.124   3.250
   72   HG23  THR  12          HG23      THR  12  -0.743  -0.615   4.081
   73    HB   BB9  13           HB       BB9  13   1.274   4.131  -1.383
   74    HC   BB9  13           HC       BB9  13   3.529   2.846  -1.882
   75    HB2  MH6  14           HB2      MH6  14   6.367   0.068  -0.585
   76    HB3  MH6  14           HB3      MH6  14   7.065   1.349  -1.565
   77    HB   BB9  15           HB       BB9  15   8.101   4.012   3.655
   78    H    DHA  16           H        DHA  16   9.844   1.028   0.766
   79    HB1  DHA  16           HB1      DHA  16  12.408   1.534   3.386
   80    HB2  DHA  16           HB2      DHA  16  13.640   0.480   2.461
   81    H    DHA  17           HN       DHA  17  13.923  -0.471   1.039
   82    HB1  DHA  17           HB1      DHA  17  12.136  -1.345  -2.085
   83    HB2  DHA  17           HB2      DHA  17  13.587  -2.348  -2.697
   84    HN1  NH2  18           HT1      DHA  17  16.625  -3.054  -1.390
   85    HN2  NH2  18           HT2      DHA  17  15.227  -2.925  -2.360
  Start of MODEL    4
    1    HC3  QUA   0           HC3      QUA   0  -0.512  -2.019  -2.452
    2    HC8  QUA   0           HC8      QUA   0  -5.253  -2.361   0.786
    3    H16  QUA   0           H16      QUA   0  -5.737  -0.450  -1.217
    4   HC71  QUA   0          HC71      QUA   0  -7.329  -2.985  -0.627
    5    H13  QUA   0           H13      QUA   0  -3.153  -2.581  -4.888
    6    H15  QUA   0           H15      QUA   0  -0.473  -3.088  -4.882
    7    HC5  QUA   0           HC5      QUA   0  -5.001  -3.025  -4.078
    8   H141  QUA   0          H141      QUA   0  -1.540  -4.818  -3.671
    9   H142  QUA   0          H142      QUA   0  -2.034  -4.739  -5.361
   10   H143  QUA   0          H143      QUA   0  -3.253  -4.856  -4.092
   11    HC6  QUA   0           HC6      QUA   0  -7.000  -3.594  -3.002
   12    H    ILE   1           H        ILE   1  -5.040  -4.771  -0.507
   13    HA   ILE   1           HA       ILE   1  -6.802  -3.892   1.425
   14    HB   ILE   1           HB       ILE   1  -7.390  -6.206   2.283
   15   HG12  ILE   1          HG12      ILE   1  -6.911  -6.947  -0.615
   16   HG13  ILE   1          HG13      ILE   1  -5.879  -7.432   0.726
   17   HG21  ILE   1          HG21      ILE   1  -8.754  -5.366  -0.269
   18   HG22  ILE   1          HG22      ILE   1  -8.992  -4.584   1.292
   19   HG23  ILE   1          HG23      ILE   1  -9.459  -6.270   1.071
   20   HD11  ILE   1          HD11      ILE   1  -7.844  -8.601   1.714
   21   HD12  ILE   1          HD12      ILE   1  -7.293  -9.259   0.174
   22   HD13  ILE   1          HD13      ILE   1  -8.732  -8.241   0.232
   23    H    ALA   2           H        ALA   2  -4.009  -5.271   0.235
   24    HA   ALA   2           HA       ALA   2  -2.548  -4.897   2.625
   25    HB1  ALA   2           HB1      ALA   2  -3.802  -6.963   3.206
   26    HB2  ALA   2           HB2      ALA   2  -2.048  -7.156   3.239
   27    HB3  ALA   2           HB3      ALA   2  -2.980  -7.781   1.878
   28    H    DHA   3           H        DHA   3  -0.574  -4.458   2.042
   29    HB1  DHA   3           HB1      DHA   3   0.115  -5.872  -1.317
   30    HB2  DHA   3           HB2      DHA   3   1.735  -4.952  -1.419
   31    H    ALA   4           H        ALA   4   2.901  -3.942  -0.557
   32    HA   ALA   4           HA       ALA   4   3.046  -1.806   1.455
   33    HB1  ALA   4           HB1      ALA   4   5.414  -2.211   1.788
   34    HB2  ALA   4           HB2      ALA   4   5.370  -3.554   0.646
   35    HB3  ALA   4           HB3      ALA   4   4.492  -3.665   2.173
   36    H    SER   5           H        SER   5   3.160   0.098   0.460
   37    HB2  SER   5           HB2      SER   5   5.318  -0.257  -2.628
   38    HB3  SER   5           HB3      SER   5   5.163   1.467  -2.942
   39    HB   BB9   6           HB       BB9   6   1.073  -1.223  -5.286
   40    H    THR   7           H        THR   7  -0.538   1.880  -2.383
   41    HA   THR   7           HA       THR   7  -2.851   1.844  -4.192
   42    HB   THR   7           HB       THR   7  -3.420   0.301  -2.396
   43    HG1  THR   7           HG1      THR   7  -5.020   1.831  -3.218
   44   HG21  THR   7          HG21      THR   7  -1.866   1.300  -0.696
   45   HG22  THR   7          HG22      THR   7  -3.475   0.924  -0.085
   46   HG23  THR   7          HG23      THR   7  -3.047   2.591  -0.464
   47    H    DBU   8           H1       DBU   8  -4.436   3.589  -3.501
   48    HB   DBU   8           HB1      DBU   8  -3.715   7.568  -3.662
   49    HG1  DBU   8           HG1      DBU   8  -1.625   5.761  -4.672
   50    HG2  DBU   8           HG2      DBU   8  -2.277   7.146  -5.547
   51    HG3  DBU   8           HG3      DBU   8  -3.029   5.560  -5.723
   52    HA   DCY   9           HA       DCY   9  -7.249   5.696  -0.461
   53    HB2  DCY   9           HB2      DCY   9  -6.648   7.790   0.333
   54    HB3  DCY   9           HB3      DCY   9  -4.977   7.286   0.686
   55    H    TS9  10           HN1      TS9  10  -5.909   3.221   0.477
   56    HA   TS9  10           HA       TS9  10  -7.001   3.491   3.124
   57    HG3  TS9  10           HG3      TS9  10  -5.518   1.241   0.745
   58   HG21  TS9  10          HG21      TS9  10  -7.236  -0.203   3.419
   59   HG22  TS9  10          HG22      TS9  10  -7.697   1.335   4.152
   60   HG23  TS9  10          HG23      TS9  10  -6.019   0.797   4.207
   61    HG1  TS9  10           HG1      TS9  10  -7.721   2.008   0.480
   62    HD2  TS9  10           HD2      TS9  10  -9.745   1.930   2.156
   63   HD11  TS9  10          HD11      TS9  10  -7.825  -0.529   0.915
   64   HD12  TS9  10          HD12      TS9  10  -9.269   0.280   0.311
   65   HD13  TS9  10          HD13      TS9  10  -9.139  -0.134   2.020
   66    HB   BB9  11           HB       BB9  11  -2.664   3.853   5.917
   67    H    THR  12           H        THR  12  -1.939   1.428   2.127
   68    HA   THR  12           HA       THR  12   0.749   1.328   3.327
   69    HB   THR  12           HB       THR  12   1.133  -0.662   1.804
   70   HG21  THR  12          HG21      THR  12   0.903  -1.204   4.031
   71   HG22  THR  12          HG22      THR  12  -0.384  -2.148   3.279
   72   HG23  THR  12          HG23      THR  12  -0.767  -0.640   4.112
   73    HB   BB9  13           HB       BB9  13   1.231   4.106  -1.351
   74    HC   BB9  13           HC       BB9  13   3.483   2.827  -1.870
   75    HB2  MH6  14           HB2      MH6  14   6.347   0.068  -0.582
   76    HB3  MH6  14           HB3      MH6  14   7.029   1.350  -1.574
   77    HB   BB9  15           HB       BB9  15   8.081   4.024   3.639
   78    H    DHA  16           H        DHA  16   9.837   1.110   0.689
   79    HB1  DHA  16           HB1      DHA  16  12.529   1.836   3.129
   80    HB2  DHA  16           HB2      DHA  16  13.735   0.758   2.196
   81    H    DHA  17           HN       DHA  17  13.965  -0.262   0.811
   82    HB1  DHA  17           HB1      DHA  17  11.969  -1.512  -2.047
   83    HB2  DHA  17           HB2      DHA  17  13.418  -2.496  -2.696
   84    HN1  NH2  18           HT1      DHA  17  16.594  -2.919  -1.616
   85    HN2  NH2  18           HT2      DHA  17  15.110  -2.956  -2.459
  Start of MODEL    5
    1    HC3  QUA   0           HC3      QUA   0  -0.528  -2.032  -2.469
    2    HC8  QUA   0           HC8      QUA   0  -5.275  -2.253   0.773
    3    H16  QUA   0           H16      QUA   0  -5.371  -0.157  -0.820
    4   HC71  QUA   0          HC71      QUA   0  -7.352  -2.892  -0.624
    5    H13  QUA   0           H13      QUA   0  -3.183  -2.582  -4.898
    6    H15  QUA   0           H15      QUA   0  -1.237  -2.237  -5.733
    7    HC5  QUA   0           HC5      QUA   0  -5.034  -2.987  -4.083
    8   H141  QUA   0          H141      QUA   0  -2.243  -4.758  -5.380
    9   H142  QUA   0          H142      QUA   0  -3.245  -4.855  -3.933
   10   H143  QUA   0          H143      QUA   0  -1.487  -4.816  -3.788
   11    HC6  QUA   0           HC6      QUA   0  -7.039  -3.524  -2.994
   12    H    ILE   1           H        ILE   1  -5.075  -4.691  -0.483
   13    HA   ILE   1           HA       ILE   1  -6.850  -3.777   1.430
   14    HB   ILE   1           HB       ILE   1  -7.393  -6.075   2.350
   15   HG12  ILE   1          HG12      ILE   1  -6.998  -6.940  -0.521
   16   HG13  ILE   1          HG13      ILE   1  -5.818  -7.250   0.746
   17   HG21  ILE   1          HG21      ILE   1  -9.070  -4.578   1.381
   18   HG22  ILE   1          HG22      ILE   1  -9.439  -6.267   1.040
   19   HG23  ILE   1          HG23      ILE   1  -8.742  -5.247  -0.217
   20   HD11  ILE   1          HD11      ILE   1  -8.648  -8.267   0.655
   21   HD12  ILE   1          HD12      ILE   1  -7.512  -8.535   1.977
   22   HD13  ILE   1          HD13      ILE   1  -7.178  -9.201   0.378
   23    H    ALA   2           H        ALA   2  -4.040  -5.164   0.273
   24    HA   ALA   2           HA       ALA   2  -2.573  -4.758   2.652
   25    HB1  ALA   2           HB1      ALA   2  -3.114  -7.642   1.968
   26    HB2  ALA   2           HB2      ALA   2  -3.822  -6.769   3.327
   27    HB3  ALA   2           HB3      ALA   2  -2.079  -7.045   3.267
   28    H    DHA   3           H        DHA   3  -0.553  -4.446   2.103
   29    HB1  DHA   3           HB1      DHA   3   0.066  -5.841  -1.278
   30    HB2  DHA   3           HB2      DHA   3   1.695  -4.939  -1.398
   31    H    ALA   4           H        ALA   4   2.886  -3.939  -0.540
   32    HA   ALA   4           HA       ALA   4   3.052  -1.794   1.462
   33    HB1  ALA   4           HB1      ALA   4   5.367  -3.547   0.636
   34    HB2  ALA   4           HB2      ALA   4   4.503  -3.658   2.170
   35    HB3  ALA   4           HB3      ALA   4   5.421  -2.204   1.778
   36    H    SER   5           H        SER   5   3.206   0.119   0.466
   37    HB2  SER   5           HB2      SER   5   5.339  -0.275  -2.623
   38    HB3  SER   5           HB3      SER   5   5.208   1.453  -2.933
   39    HB   BB9   6           HB       BB9   6   1.096  -1.227  -5.280
   40    H    THR   7           H        THR   7  -0.501   1.882  -2.375
   41    HA   THR   7           HA       THR   7  -2.813   1.859  -4.182
   42    HB   THR   7           HB       THR   7  -3.358   0.285  -2.391
   43    HG1  THR   7           HG1      THR   7  -4.781   2.720  -2.000
   44   HG21  THR   7          HG21      THR   7  -3.083   2.591  -0.462
   45   HG22  THR   7          HG22      THR   7  -1.861   1.336  -0.668
   46   HG23  THR   7          HG23      THR   7  -3.471   0.912  -0.085
   47    H    DBU   8           H1       DBU   8  -4.391   3.592  -3.502
   48    HB   DBU   8           HB1      DBU   8  -3.676   7.580  -3.494
   49    HG1  DBU   8           HG1      DBU   8  -2.141   7.241  -5.319
   50    HG2  DBU   8           HG2      DBU   8  -2.872   5.660  -5.596
   51    HG3  DBU   8           HG3      DBU   8  -1.526   5.824  -4.468
   52    HA   DCY   9           HA       DCY   9  -7.323   5.472  -0.501
   53    HB2  DCY   9           HB2      DCY   9  -6.892   7.603   0.287
   54    HB3  DCY   9           HB3      DCY   9  -5.214   7.212   0.730
   55    H    TS9  10           HN1      TS9  10  -5.996   3.066   0.471
   56    HA   TS9  10           HA       TS9  10  -7.035   3.328   3.135
   57    HG3  TS9  10           HG3      TS9  10  -5.091   1.338   1.123
   58   HG21  TS9  10          HG21      TS9  10  -5.977   0.729   4.274
   59   HG22  TS9  10          HG22      TS9  10  -7.119  -0.361   3.494
   60   HG23  TS9  10          HG23      TS9  10  -7.681   1.166   4.172
   61    HG1  TS9  10           HG1      TS9  10  -7.672   1.735   0.483
   62    HD2  TS9  10           HD2      TS9  10  -9.389   1.624   2.709
   63   HD11  TS9  10          HD11      TS9  10  -9.168  -0.037   0.375
   64   HD12  TS9  10          HD12      TS9  10  -9.077  -0.350   2.108
   65   HD13  TS9  10          HD13      TS9  10  -7.727  -0.786   1.062
   66    HB   BB9  11           HB       BB9  11  -2.669   3.907   5.850
   67    H    THR  12           H        THR  12  -1.925   1.445   2.089
   68    HA   THR  12           HA       THR  12   0.754   1.353   3.301
   69    HB   THR  12           HB       THR  12   1.139  -0.636   1.768
   70   HG21  THR  12          HG21      THR  12  -0.738  -0.598   4.092
   71   HG22  THR  12          HG22      THR  12   0.922  -1.190   3.990
   72   HG23  THR  12          HG23      THR  12  -0.390  -2.110   3.255
   73    HB   BB9  13           HB       BB9  13   1.297   4.150  -1.358
   74    HC   BB9  13           HC       BB9  13   3.521   2.827  -1.894
   75    HB2  MH6  14           HB2      MH6  14   6.334   0.039  -0.549
   76    HB3  MH6  14           HB3      MH6  14   7.069   1.283  -1.549
   77    HB   BB9  15           HB       BB9  15   8.166   4.120   3.547
   78    H    DHA  16           H        DHA  16   9.790   0.897   0.852
   79    HB1  DHA  16           HB1      DHA  16  12.589   1.872   3.073
   80    HB2  DHA  16           HB2      DHA  16  13.684   0.536   2.365
   81    H    DHA  17           HN       DHA  17  13.785  -0.788   1.246
   82    HB1  DHA  17           HB1      DHA  17  11.653  -2.372  -1.335
   83    HB2  DHA  17           HB2      DHA  17  12.979  -3.621  -1.738
   84    HN1  NH2  18           HT1      DHA  17  16.079  -4.182  -0.509
   85    HN2  NH2  18           HT2      DHA  17  14.607  -4.216  -1.371
  Start of MODEL    6
    1    HC3  QUA   0           HC3      QUA   0  -0.526  -1.994  -2.455
    2    HC8  QUA   0           HC8      QUA   0  -5.245  -2.348   0.818
    3    H16  QUA   0           H16      QUA   0  -6.339  -0.715  -1.225
    4   HC71  QUA   0          HC71      QUA   0  -7.336  -2.946  -0.587
    5    H13  QUA   0           H13      QUA   0  -3.185  -2.523  -4.876
    6    H15  QUA   0           H15      QUA   0  -0.419  -2.919  -4.537
    7    HC5  QUA   0           HC5      QUA   0  -5.029  -2.986  -4.052
    8   H141  QUA   0          H141      QUA   0  -3.268  -4.811  -4.032
    9   H142  QUA   0          H142      QUA   0  -1.527  -4.780  -3.757
   10   H143  QUA   0          H143      QUA   0  -2.163  -4.684  -5.399
   11    HC6  QUA   0           HC6      QUA   0  -7.023  -3.554  -2.965
   12    H    ILE   1           H        ILE   1  -5.058  -4.745  -0.467
   13    HA   ILE   1           HA       ILE   1  -6.825  -3.865   1.453
   14    HB   ILE   1           HB       ILE   1  -7.446  -6.183   2.290
   15   HG12  ILE   1          HG12      ILE   1  -6.982  -6.892  -0.618
   16   HG13  ILE   1          HG13      ILE   1  -5.953  -7.409   0.713
   17   HG21  ILE   1          HG21      ILE   1  -9.033  -4.535   1.339
   18   HG22  ILE   1          HG22      ILE   1  -9.514  -6.207   1.057
   19   HG23  ILE   1          HG23      ILE   1  -8.790  -5.265  -0.247
   20   HD11  ILE   1          HD11      ILE   1  -7.408  -9.203   0.115
   21   HD12  ILE   1          HD12      ILE   1  -8.826  -8.163   0.241
   22   HD13  ILE   1          HD13      ILE   1  -7.909  -8.582   1.688
   23    H    ALA   2           H        ALA   2  -4.039  -5.231   0.274
   24    HA   ALA   2           HA       ALA   2  -2.587  -4.920   2.672
   25    HB1  ALA   2           HB1      ALA   2  -3.829  -6.952   3.278
   26    HB2  ALA   2           HB2      ALA   2  -2.087  -7.230   3.199
   27    HB3  ALA   2           HB3      ALA   2  -3.130  -7.778   1.887
   28    H    DHA   3           H        DHA   3  -0.619  -4.468   2.069
   29    HB1  DHA   3           HB1      DHA   3  -0.022  -5.785  -1.344
   30    HB2  DHA   3           HB2      DHA   3   1.602  -4.874  -1.462
   31    H    ALA   4           H        ALA   4   2.801  -3.903  -0.602
   32    HA   ALA   4           HA       ALA   4   3.012  -1.810   1.445
   33    HB1  ALA   4           HB1      ALA   4   5.286  -3.613   0.615
   34    HB2  ALA   4           HB2      ALA   4   4.431  -3.682   2.156
   35    HB3  ALA   4           HB3      ALA   4   5.386  -2.258   1.741
   36    H    SER   5           H        SER   5   3.189   0.109   0.468
   37    HB2  SER   5           HB2      SER   5   5.342  -0.266  -2.603
   38    HB3  SER   5           HB3      SER   5   5.202   1.459  -2.922
   39    HB   BB9   6           HB       BB9   6   1.136  -1.191  -5.326
   40    H    THR   7           H        THR   7  -0.522   1.833  -2.372
   41    HA   THR   7           HA       THR   7  -2.808   1.845  -4.218
   42    HB   THR   7           HB       THR   7  -3.384   0.272  -2.437
   43    HG1  THR   7           HG1      THR   7  -4.776   2.726  -2.057
   44   HG21  THR   7          HG21      THR   7  -3.119   2.558  -0.487
   45   HG22  THR   7          HG22      THR   7  -1.881   1.320  -0.704
   46   HG23  THR   7          HG23      THR   7  -3.487   0.870  -0.132
   47    H    DBU   8           H1       DBU   8  -4.388   3.588  -3.528
   48    HB   DBU   8           HB1      DBU   8  -3.635   7.564  -3.583
   49    HG1  DBU   8           HG1      DBU   8  -2.125   7.177  -5.419
   50    HG2  DBU   8           HG2      DBU   8  -2.913   5.622  -5.683
   51    HG3  DBU   8           HG3      DBU   8  -1.542   5.739  -4.579
   52    HA   DCY   9           HA       DCY   9  -7.245   5.585  -0.485
   53    HB2  DCY   9           HB2      DCY   9  -6.727   7.702   0.297
   54    HB3  DCY   9           HB3      DCY   9  -5.051   7.254   0.698
   55    H    TS9  10           HN1      TS9  10  -5.971   3.138   0.465
   56    HA   TS9  10           HA       TS9  10  -7.021   3.414   3.119
   57    HG3  TS9  10           HG3      TS9  10  -5.452   1.023   0.830
   58   HG21  TS9  10          HG21      TS9  10  -7.906   1.268   4.021
   59   HG22  TS9  10          HG22      TS9  10  -6.215   0.871   4.321
   60   HG23  TS9  10          HG23      TS9  10  -7.244  -0.262   3.449
   61    HG1  TS9  10           HG1      TS9  10  -7.521   1.781   0.357
   62    HD2  TS9  10           HD2      TS9  10  -9.045   3.003   1.156
   63   HD11  TS9  10          HD11      TS9  10  -9.213  -0.098   1.954
   64   HD12  TS9  10          HD12      TS9  10  -7.809  -0.692   1.072
   65   HD13  TS9  10          HD13      TS9  10  -9.120   0.109   0.206
   66    HB   BB9  11           HB       BB9  11  -2.684   3.847   5.900
   67    H    THR  12           H        THR  12  -1.928   1.424   2.114
   68    HA   THR  12           HA       THR  12   0.753   1.338   3.329
   69    HB   THR  12           HB       THR  12   1.149  -0.652   1.800
   70   HG21  THR  12          HG21      THR  12   0.945  -1.205   4.022
   71   HG22  THR  12          HG22      THR  12  -0.365  -2.136   3.294
   72   HG23  THR  12          HG23      THR  12  -0.716  -0.622   4.131
   73    HB   BB9  13           HB       BB9  13   1.257   4.119  -1.345
   74    HC   BB9  13           HC       BB9  13   3.495   2.827  -1.874
   75    HB2  MH6  14           HB2      MH6  14   6.335   0.060  -0.535
   76    HB3  MH6  14           HB3      MH6  14   7.058   1.314  -1.534
   77    HB   BB9  15           HB       BB9  15   8.121   4.115   3.588
   78    H    DHA  16           H        DHA  16   9.833   1.077   0.739
   79    HB1  DHA  16           HB1      DHA  16  12.583   1.966   3.057
   80    HB2  DHA  16           HB2      DHA  16  13.757   0.802   2.191
   81    H    DHA  17           HN       DHA  17  13.940  -0.353   0.901
   82    HB1  DHA  17           HB1      DHA  17  11.881  -1.750  -1.844
   83    HB2  DHA  17           HB2      DHA  17  13.297  -2.817  -2.433
   84    HN1  NH2  18           HT1      DHA  17  16.470  -3.255  -1.343
   85    HN2  NH2  18           HT2      DHA  17  14.981  -3.307  -2.176
  Start of MODEL    7
    1    HC3  QUA   0           HC3      QUA   0  -0.468  -2.040  -2.409
    2    HC8  QUA   0           HC8      QUA   0  -5.254  -2.227   0.778
    3    H16  QUA   0           H16      QUA   0  -5.309  -0.067  -0.310
    4   HC71  QUA   0          HC71      QUA   0  -7.315  -2.872  -0.641
    5    H13  QUA   0           H13      QUA   0  -3.102  -2.656  -4.855
    6    H15  QUA   0           H15      QUA   0  -0.521  -3.115  -5.094
    7    HC5  QUA   0           HC5      QUA   0  -4.951  -3.030  -4.063
    8   H141  QUA   0          H141      QUA   0  -3.136  -4.909  -3.935
    9   H142  QUA   0          H142      QUA   0  -1.403  -4.818  -3.613
   10   H143  QUA   0          H143      QUA   0  -1.994  -4.806  -5.274
   11    HC6  QUA   0           HC6      QUA   0  -6.969  -3.547  -2.995
   12    H    ILE   1           H        ILE   1  -5.052  -4.684  -0.452
   13    HA   ILE   1           HA       ILE   1  -6.811  -3.715   1.444
   14    HB   ILE   1           HB       ILE   1  -7.396  -6.002   2.390
   15   HG12  ILE   1          HG12      ILE   1  -7.032  -6.856  -0.490
   16   HG13  ILE   1          HG13      ILE   1  -5.883  -7.232   0.789
   17   HG21  ILE   1          HG21      ILE   1  -9.471  -6.113   1.152
   18   HG22  ILE   1          HG22      ILE   1  -8.767  -5.176  -0.166
   19   HG23  ILE   1          HG23      ILE   1  -9.022  -4.428   1.411
   20   HD11  ILE   1          HD11      ILE   1  -7.655  -8.454   1.981
   21   HD12  ILE   1          HD12      ILE   1  -7.313  -9.121   0.384
   22   HD13  ILE   1          HD13      ILE   1  -8.750  -8.130   0.637
   23    H    ALA   2           H        ALA   2  -4.026  -5.149   0.310
   24    HA   ALA   2           HA       ALA   2  -2.560  -4.735   2.686
   25    HB1  ALA   2           HB1      ALA   2  -3.842  -6.738   3.362
   26    HB2  ALA   2           HB2      ALA   2  -2.096  -7.003   3.348
   27    HB3  ALA   2           HB3      ALA   2  -3.095  -7.626   2.033
   28    H    DHA   3           H        DHA   3  -0.582  -4.342   2.069
   29    HB1  DHA   3           HB1      DHA   3  -0.024  -5.765  -1.311
   30    HB2  DHA   3           HB2      DHA   3   1.616  -4.886  -1.457
   31    H    ALA   4           H        ALA   4   2.828  -3.895  -0.626
   32    HA   ALA   4           HA       ALA   4   3.099  -1.812   1.426
   33    HB1  ALA   4           HB1      ALA   4   5.352  -3.595   0.507
   34    HB2  ALA   4           HB2      ALA   4   4.511  -3.735   2.052
   35    HB3  ALA   4           HB3      ALA   4   5.458  -2.289   1.689
   36    H    SER   5           H        SER   5   3.180   0.099   0.437
   37    HB2  SER   5           HB2      SER   5   5.326  -0.227  -2.660
   38    HB3  SER   5           HB3      SER   5   5.175   1.502  -2.950
   39    HB   BB9   6           HB       BB9   6   1.101  -1.189  -5.322
   40    H    THR   7           H        THR   7  -0.551   1.878  -2.404
   41    HA   THR   7           HA       THR   7  -2.832   1.847  -4.252
   42    HB   THR   7           HB       THR   7  -3.395   0.275  -2.463
   43    HG1  THR   7           HG1      THR   7  -5.381   1.077  -2.286
   44   HG21  THR   7          HG21      THR   7  -1.937   1.356  -0.720
   45   HG22  THR   7          HG22      THR   7  -3.548   0.905  -0.165
   46   HG23  THR   7          HG23      THR   7  -3.186   2.590  -0.537
   47    H    DBU   8           H1       DBU   8  -4.456   3.556  -3.517
   48    HB   DBU   8           HB1      DBU   8  -3.795   7.550  -3.617
   49    HG1  DBU   8           HG1      DBU   8  -2.346   7.185  -5.504
   50    HG2  DBU   8           HG2      DBU   8  -3.064   5.587  -5.708
   51    HG3  DBU   8           HG3      DBU   8  -1.670   5.799  -4.648
   52    HA   DCY   9           HA       DCY   9  -7.292   5.521  -0.438
   53    HB2  DCY   9           HB2      DCY   9  -6.786   7.647   0.339
   54    HB3  DCY   9           HB3      DCY   9  -5.094   7.223   0.695
   55    H    TS9  10           HN1      TS9  10  -6.040   3.088   0.489
   56    HA   TS9  10           HA       TS9  10  -7.029   3.349   3.157
   57    HG3  TS9  10           HG3      TS9  10  -5.460  -0.164   2.002
   58   HG21  TS9  10          HG21      TS9  10  -5.974   0.731   4.276
   59   HG22  TS9  10          HG22      TS9  10  -7.122  -0.346   3.487
   60   HG23  TS9  10          HG23      TS9  10  -7.676   1.176   4.182
   61    HG1  TS9  10           HG1      TS9  10  -7.671   1.783   0.499
   62    HD2  TS9  10           HD2      TS9  10  -9.385   2.652   1.463
   63   HD11  TS9  10          HD11      TS9  10  -9.215   0.029   0.407
   64   HD12  TS9  10          HD12      TS9  10  -9.029  -0.344   2.120
   65   HD13  TS9  10          HD13      TS9  10  -7.735  -0.732   0.990
   66    HB   BB9  11           HB       BB9  11  -2.674   3.904   5.892
   67    H    THR  12           H        THR  12  -1.923   1.434   2.137
   68    HA   THR  12           HA       THR  12   0.768   1.377   3.331
   69    HB   THR  12           HB       THR  12   1.163  -0.624   1.825
   70   HG21  THR  12          HG21      THR  12  -0.300  -2.118   3.317
   71   HG22  THR  12          HG22      THR  12  -0.754  -0.614   4.124
   72   HG23  THR  12          HG23      THR  12   0.939  -1.117   4.072
   73    HB   BB9  13           HB       BB9  13   1.228   4.095  -1.388
   74    HC   BB9  13           HC       BB9  13   3.513   2.853  -1.859
   75    HB2  MH6  14           HB2      MH6  14   6.367   0.068  -0.618
   76    HB3  MH6  14           HB3      MH6  14   7.040   1.373  -1.585
   77    HB   BB9  15           HB       BB9  15   8.082   3.889   3.716
   78    H    DHA  16           H        DHA  16   9.844   1.063   0.683
   79    HB1  DHA  16           HB1      DHA  16  12.531   1.712   3.149
   80    HB2  DHA  16           HB2      DHA  16  13.750   0.698   2.164
   81    H    DHA  17           HN       DHA  17  13.986  -0.278   0.746
   82    HB1  DHA  17           HB1      DHA  17  12.053  -1.272  -2.253
   83    HB2  DHA  17           HB2      DHA  17  13.509  -2.214  -2.945
   84    HN1  NH2  18           HT1      DHA  17  16.653  -2.762  -1.818
   85    HN2  NH2  18           HT2      DHA  17  15.193  -2.713  -2.703
  Start of MODEL    8
    1    HC3  QUA   0           HC3      QUA   0  -0.505  -2.031  -2.472
    2    HC8  QUA   0           HC8      QUA   0  -5.240  -2.332   0.776
    3    H16  QUA   0           H16      QUA   0  -6.128  -0.665  -1.355
    4   HC71  QUA   0          HC71      QUA   0  -7.307  -3.013  -0.610
    5    H13  QUA   0           H13      QUA   0  -3.162  -2.635  -4.896
    6    H15  QUA   0           H15      QUA   0  -0.398  -2.992  -4.631
    7    HC5  QUA   0           HC5      QUA   0  -5.002  -3.045  -4.080
    8   H141  QUA   0          H141      QUA   0  -3.198  -4.901  -4.038
    9   H142  QUA   0          H142      QUA   0  -1.472  -4.820  -3.683
   10   H143  QUA   0          H143      QUA   0  -2.031  -4.779  -5.355
   11    HC6  QUA   0           HC6      QUA   0  -6.995  -3.617  -2.988
   12    H    ILE   1           H        ILE   1  -4.976  -4.744  -0.478
   13    HA   ILE   1           HA       ILE   1  -6.835  -3.935   1.409
   14    HB   ILE   1           HB       ILE   1  -7.314  -6.244   2.289
   15   HG12  ILE   1          HG12      ILE   1  -6.630  -7.081  -0.541
   16   HG13  ILE   1          HG13      ILE   1  -5.607  -7.392   0.856
   17   HG21  ILE   1          HG21      ILE   1  -9.284  -6.535   0.933
   18   HG22  ILE   1          HG22      ILE   1  -8.565  -5.600  -0.378
   19   HG23  ILE   1          HG23      ILE   1  -8.979  -4.811   1.143
   20   HD11  ILE   1          HD11      ILE   1  -7.480  -8.691   1.851
   21   HD12  ILE   1          HD12      ILE   1  -6.830  -9.371   0.360
   22   HD13  ILE   1          HD13      ILE   1  -8.356  -8.488   0.334
   23    H    ALA   2           H        ALA   2  -3.966  -5.358   0.307
   24    HA   ALA   2           HA       ALA   2  -2.531  -4.735   2.666
   25    HB1  ALA   2           HB1      ALA   2  -2.933  -7.678   2.167
   26    HB2  ALA   2           HB2      ALA   2  -3.754  -6.752   3.424
   27    HB3  ALA   2           HB3      ALA   2  -1.997  -6.935   3.467
   28    H    DHA   3           H        DHA   3  -0.516  -4.389   2.112
   29    HB1  DHA   3           HB1      DHA   3   0.071  -5.806  -1.265
   30    HB2  DHA   3           HB2      DHA   3   1.697  -4.902  -1.408
   31    H    ALA   4           H        ALA   4   2.903  -3.905  -0.565
   32    HA   ALA   4           HA       ALA   4   3.107  -1.779   1.451
   33    HB1  ALA   4           HB1      ALA   4   5.392  -3.553   0.593
   34    HB2  ALA   4           HB2      ALA   4   4.558  -3.635   2.144
   35    HB3  ALA   4           HB3      ALA   4   5.487  -2.197   1.718
   36    H    SER   5           H        SER   5   3.191   0.123   0.445
   37    HB2  SER   5           HB2      SER   5   5.310  -0.231  -2.672
   38    HB3  SER   5           HB3      SER   5   5.161   1.498  -2.965
   39    HB   BB9   6           HB       BB9   6   1.053  -1.207  -5.287
   40    H    THR   7           H        THR   7  -0.547   1.862  -2.346
   41    HA   THR   7           HA       THR   7  -2.872   1.842  -4.142
   42    HB   THR   7           HB       THR   7  -3.433   0.293  -2.351
   43    HG1  THR   7           HG1      THR   7  -5.264   1.312  -2.813
   44   HG21  THR   7          HG21      THR   7  -3.440   0.880  -0.039
   45   HG22  THR   7          HG22      THR   7  -3.046   2.560  -0.400
   46   HG23  THR   7          HG23      THR   7  -1.847   1.296  -0.670
   47    H    DBU   8           H1       DBU   8  -4.431   3.603  -3.477
   48    HB   DBU   8           HB1      DBU   8  -3.641   7.576  -3.583
   49    HG1  DBU   8           HG1      DBU   8  -1.538   5.748  -4.525
   50    HG2  DBU   8           HG2      DBU   8  -2.135   7.150  -5.413
   51    HG3  DBU   8           HG3      DBU   8  -2.899   5.576  -5.633
   52    HA   DCY   9           HA       DCY   9  -7.319   5.722  -0.540
   53    HB2  DCY   9           HB2      DCY   9  -6.726   7.806   0.292
   54    HB3  DCY   9           HB3      DCY   9  -5.073   7.283   0.696
   55    H    TS9  10           HN1      TS9  10  -5.809   3.270   0.467
   56    HA   TS9  10           HA       TS9  10  -7.033   3.503   3.085
   57    HG3  TS9  10           HG3      TS9  10  -5.653   1.047   0.669
   58   HG21  TS9  10          HG21      TS9  10  -6.183   0.831   4.187
   59   HG22  TS9  10          HG22      TS9  10  -7.343  -0.179   3.327
   60   HG23  TS9  10          HG23      TS9  10  -7.856   1.359   4.018
   61    HG1  TS9  10           HG1      TS9  10  -7.644   2.025   0.354
   62    HD2  TS9  10           HD2      TS9  10  -8.855   3.326   1.507
   63   HD11  TS9  10          HD11      TS9  10  -9.197  -0.047   1.867
   64   HD12  TS9  10          HD12      TS9  10  -7.867  -0.492   0.802
   65   HD13  TS9  10          HD13      TS9  10  -9.267   0.359   0.151
   66    HB   BB9  11           HB       BB9  11  -2.728   3.770   5.939
   67    H    THR  12           H        THR  12  -1.942   1.496   2.060
   68    HA   THR  12           HA       THR  12   0.731   1.370   3.298
   69    HB   THR  12           HB       THR  12   1.137  -0.615   1.767
   70   HG21  THR  12          HG21      THR  12   0.918  -1.146   4.003
   71   HG22  THR  12          HG22      THR  12  -0.341  -2.123   3.246
   72   HG23  THR  12          HG23      THR  12  -0.765  -0.624   4.075
   73    HB   BB9  13           HB       BB9  13   1.263   4.149  -1.373
   74    HC   BB9  13           HC       BB9  13   3.506   2.850  -1.888
   75    HB2  MH6  14           HB2      MH6  14   6.349   0.067  -0.624
   76    HB3  MH6  14           HB3      MH6  14   7.035   1.353  -1.608
   77    HB   BB9  15           HB       BB9  15   8.140   4.007   3.596
   78    H    DHA  16           H        DHA  16   9.782   0.880   0.796
   79    HB1  DHA  16           HB1      DHA  16  12.554   1.776   3.083
   80    HB2  DHA  16           HB2      DHA  16  13.674   0.495   2.316
   81    H    DHA  17           HN       DHA  17  13.820  -0.728   1.093
   82    HB1  DHA  17           HB1      DHA  17  11.611  -2.477  -1.309
   83    HB2  DHA  17           HB2      DHA  17  13.011  -3.569  -1.884
   84    HN1  NH2  18           HT1      DHA  17  16.285  -3.765  -1.048
   85    HN2  NH2  18           HT2      DHA  17  14.731  -3.973  -1.723
  Start of MODEL    9
    1    HC3  QUA   0           HC3      QUA   0  -0.471  -2.069  -2.458
    2    HC8  QUA   0           HC8      QUA   0  -5.249  -2.282   0.742
    3    H16  QUA   0           H16      QUA   0  -5.947  -0.569  -1.417
    4   HC71  QUA   0          HC71      QUA   0  -7.313  -2.941  -0.673
    5    H13  QUA   0           H13      QUA   0  -3.107  -2.719  -4.895
    6    H15  QUA   0           H15      QUA   0  -0.550  -3.144  -5.190
    7    HC5  QUA   0           HC5      QUA   0  -4.950  -3.103  -4.095
    8   H141  QUA   0          H141      QUA   0  -3.094  -4.967  -3.909
    9   H142  QUA   0          H142      QUA   0  -1.348  -4.853  -3.693
   10   H143  QUA   0          H143      QUA   0  -2.036  -4.862  -5.316
   11    HC6  QUA   0           HC6      QUA   0  -6.963  -3.630  -3.023
   12    H    ILE   1           H        ILE   1  -5.036  -4.734  -0.456
   13    HA   ILE   1           HA       ILE   1  -6.857  -3.794   1.400
   14    HB   ILE   1           HB       ILE   1  -7.450  -6.054   2.344
   15   HG12  ILE   1          HG12      ILE   1  -6.840  -6.997  -0.469
   16   HG13  ILE   1          HG13      ILE   1  -5.812  -7.319   0.922
   17   HG21  ILE   1          HG21      ILE   1  -9.043  -4.560   1.171
   18   HG22  ILE   1          HG22      ILE   1  -9.442  -6.269   1.013
   19   HG23  ILE   1          HG23      ILE   1  -8.685  -5.412  -0.330
   20   HD11  ILE   1          HD11      ILE   1  -7.727  -8.499   1.977
   21   HD12  ILE   1          HD12      ILE   1  -7.141  -9.247   0.492
   22   HD13  ILE   1          HD13      ILE   1  -8.621  -8.290   0.471
   23    H    ALA   2           H        ALA   2  -4.033  -5.261   0.335
   24    HA   ALA   2           HA       ALA   2  -2.606  -4.726   2.718
   25    HB1  ALA   2           HB1      ALA   2  -3.886  -6.740   3.413
   26    HB2  ALA   2           HB2      ALA   2  -2.135  -6.944   3.489
   27    HB3  ALA   2           HB3      ALA   2  -3.050  -7.650   2.156
   28    H    DHA   3           H        DHA   3  -0.625  -4.314   2.105
   29    HB1  DHA   3           HB1      DHA   3  -0.104  -5.719  -1.281
   30    HB2  DHA   3           HB2      DHA   3   1.538  -4.846  -1.442
   31    H    ALA   4           H        ALA   4   2.760  -3.863  -0.627
   32    HA   ALA   4           HA       ALA   4   3.070  -1.795   1.430
   33    HB1  ALA   4           HB1      ALA   4   5.286  -3.631   0.523
   34    HB2  ALA   4           HB2      ALA   4   4.459  -3.717   2.079
   35    HB3  ALA   4           HB3      ALA   4   5.434  -2.302   1.674
   36    H    SER   5           H        SER   5   3.203   0.117   0.440
   37    HB2  SER   5           HB2      SER   5   5.324  -0.249  -2.663
   38    HB3  SER   5           HB3      SER   5   5.186   1.482  -2.959
   39    HB   BB9   6           HB       BB9   6   1.065  -1.178  -5.312
   40    H    THR   7           H        THR   7  -0.530   1.859  -2.337
   41    HA   THR   7           HA       THR   7  -2.882   1.811  -4.098
   42    HB   THR   7           HB       THR   7  -3.412   0.301  -2.270
   43    HG1  THR   7           HG1      THR   7  -4.785   2.664  -1.587
   44   HG21  THR   7          HG21      THR   7  -1.782   1.327  -0.645
   45   HG22  THR   7          HG22      THR   7  -3.359   0.921   0.030
   46   HG23  THR   7          HG23      THR   7  -2.975   2.596  -0.363
   47    H    DBU   8           H1       DBU   8  -4.435   3.577  -3.439
   48    HB   DBU   8           HB1      DBU   8  -3.680   7.557  -3.582
   49    HG1  DBU   8           HG1      DBU   8  -2.230   7.133  -5.458
   50    HG2  DBU   8           HG2      DBU   8  -2.932   5.523  -5.614
   51    HG3  DBU   8           HG3      DBU   8  -1.555   5.784  -4.543
   52    HA   DCY   9           HA       DCY   9  -7.315   5.701  -0.495
   53    HB2  DCY   9           HB2      DCY   9  -6.695   7.766   0.355
   54    HB3  DCY   9           HB3      DCY   9  -5.047   7.220   0.750
   55    H    TS9  10           HN1      TS9  10  -5.849   3.214   0.448
   56    HA   TS9  10           HA       TS9  10  -7.021   3.395   3.083
   57    HG3  TS9  10           HG3      TS9  10  -5.056   0.277   2.159
   58   HG21  TS9  10          HG21      TS9  10  -7.129  -0.319   3.300
   59   HG22  TS9  10          HG22      TS9  10  -7.750   1.171   4.010
   60   HG23  TS9  10          HG23      TS9  10  -6.041   0.766   4.158
   61    HG1  TS9  10           HG1      TS9  10  -7.648   1.899   0.365
   62    HD2  TS9  10           HD2      TS9  10  -8.660   3.237   1.752
   63   HD11  TS9  10          HD11      TS9  10  -9.201   0.182   0.202
   64   HD12  TS9  10          HD12      TS9  10  -9.139  -0.172   1.928
   65   HD13  TS9  10          HD13      TS9  10  -7.793  -0.629   0.887
   66    HB   BB9  11           HB       BB9  11  -2.703   3.814   5.897
   67    H    THR  12           H        THR  12  -1.921   1.442   2.082
   68    HA   THR  12           HA       THR  12   0.755   1.349   3.305
   69    HB   THR  12           HB       THR  12   1.157  -0.636   1.774
   70   HG21  THR  12          HG21      THR  12  -0.730  -0.621   4.090
   71   HG22  THR  12          HG22      THR  12   0.936  -1.198   3.993
   72   HG23  THR  12          HG23      THR  12  -0.365  -2.128   3.248
   73    HB   BB9  13           HB       BB9  13   1.270   4.144  -1.361
   74    HC   BB9  13           HC       BB9  13   3.504   2.841  -1.897
   75    HB2  MH6  14           HB2      MH6  14   6.336   0.051  -0.596
   76    HB3  MH6  14           HB3      MH6  14   7.052   1.318  -1.585
   77    HB   BB9  15           HB       BB9  15   8.119   4.104   3.555
   78    H    DHA  16           H        DHA  16   9.795   0.900   0.866
   79    HB1  DHA  16           HB1      DHA  16  12.554   1.928   3.113
   80    HB2  DHA  16           HB2      DHA  16  13.690   0.630   2.402
   81    H    DHA  17           HN       DHA  17  13.837  -0.667   1.272
   82    HB1  DHA  17           HB1      DHA  17  11.754  -2.364  -1.278
   83    HB2  DHA  17           HB2      DHA  17  13.153  -3.516  -1.726
   84    HN1  NH2  18           HT1      DHA  17  16.323  -3.854  -0.589
   85    HN2  NH2  18           HT2      DHA  17  14.833  -3.993  -1.409
  Start of MODEL   10
    1    HC3  QUA   0           HC3      QUA   0  -0.518  -1.977  -2.478
    2    HC8  QUA   0           HC8      QUA   0  -5.221  -2.413   0.802
    3    H16  QUA   0           H16      QUA   0  -6.752  -0.951  -0.911
    4   HC71  QUA   0          HC71      QUA   0  -7.315  -3.003  -0.612
    5    H13  QUA   0           H13      QUA   0  -3.176  -2.562  -4.891
    6    H15  QUA   0           H15      QUA   0  -1.191  -2.288  -5.754
    7    HC5  QUA   0           HC5      QUA   0  -5.000  -3.043  -4.067
    8   H141  QUA   0          H141      QUA   0  -3.177  -4.851  -3.973
    9   H142  QUA   0          H142      QUA   0  -1.423  -4.770  -3.815
   10   H143  QUA   0          H143      QUA   0  -2.169  -4.706  -5.412
   11    HC6  QUA   0           HC6      QUA   0  -6.989  -3.630  -2.984
   12    H    ILE   1           H        ILE   1  -5.044  -4.811  -0.484
   13    HA   ILE   1           HA       ILE   1  -6.796  -3.904   1.436
   14    HB   ILE   1           HB       ILE   1  -7.490  -6.155   2.304
   15   HG12  ILE   1          HG12      ILE   1  -6.916  -7.054  -0.531
   16   HG13  ILE   1          HG13      ILE   1  -5.912  -7.459   0.856
   17   HG21  ILE   1          HG21      ILE   1  -9.035  -4.583   1.195
   18   HG22  ILE   1          HG22      ILE   1  -9.485  -6.269   0.942
   19   HG23  ILE   1          HG23      ILE   1  -8.691  -5.366  -0.348
   20   HD11  ILE   1          HD11      ILE   1  -7.885  -8.574   1.873
   21   HD12  ILE   1          HD12      ILE   1  -7.327  -9.312   0.372
   22   HD13  ILE   1          HD13      ILE   1  -8.760  -8.286   0.369
   23    H    ALA   2           H        ALA   2  -4.011  -5.255   0.262
   24    HA   ALA   2           HA       ALA   2  -2.569  -5.011   2.676
   25    HB1  ALA   2           HB1      ALA   2  -3.860  -7.064   3.183
   26    HB2  ALA   2           HB2      ALA   2  -2.113  -7.314   3.189
   27    HB3  ALA   2           HB3      ALA   2  -3.079  -7.851   1.814
   28    H    DHA   3           H        DHA   3  -0.642  -4.462   2.032
   29    HB1  DHA   3           HB1      DHA   3   0.013  -5.826  -1.352
   30    HB2  DHA   3           HB2      DHA   3   1.626  -4.895  -1.466
   31    H    ALA   4           H        ALA   4   2.802  -3.894  -0.606
   32    HA   ALA   4           HA       ALA   4   2.981  -1.791   1.434
   33    HB1  ALA   4           HB1      ALA   4   5.271  -3.591   0.641
   34    HB2  ALA   4           HB2      ALA   4   4.399  -3.652   2.173
   35    HB3  ALA   4           HB3      ALA   4   5.354  -2.228   1.758
   36    H    SER   5           H        SER   5   3.206   0.131   0.468
   37    HB2  SER   5           HB2      SER   5   5.336  -0.273  -2.619
   38    HB3  SER   5           HB3      SER   5   5.217   1.456  -2.929
   39    HB   BB9   6           HB       BB9   6   1.094  -1.176  -5.298
   40    H    THR   7           H        THR   7  -0.518   1.855  -2.322
   41    HA   THR   7           HA       THR   7  -2.842   1.834  -4.119
   42    HB   THR   7           HB       THR   7  -3.372   0.285  -2.309
   43    HG1  THR   7           HG1      THR   7  -5.262   1.453  -1.531
   44   HG21  THR   7          HG21      THR   7  -3.056   2.591  -0.389
   45   HG22  THR   7          HG22      THR   7  -1.822   1.354  -0.631
   46   HG23  THR   7          HG23      THR   7  -3.409   0.907  -0.008
   47    H    DBU   8           H1       DBU   8  -4.392   3.584  -3.513
   48    HB   DBU   8           HB1      DBU   8  -3.672   7.568  -3.575
   49    HG1  DBU   8           HG1      DBU   8  -2.114   7.186  -5.370
   50    HG2  DBU   8           HG2      DBU   8  -2.886   5.626  -5.650
   51    HG3  DBU   8           HG3      DBU   8  -1.542   5.752  -4.514
   52    HA   DCY   9           HA       DCY   9  -7.330   5.554  -0.539
   53    HB2  DCY   9           HB2      DCY   9  -6.874   7.694   0.218
   54    HB3  DCY   9           HB3      DCY   9  -5.200   7.288   0.668
   55    H    TS9  10           HN1      TS9  10  -5.929   3.162   0.472
   56    HA   TS9  10           HA       TS9  10  -7.017   3.452   3.124
   57    HG3  TS9  10           HG3      TS9  10  -5.400  -0.018   2.093
   58   HG21  TS9  10          HG21      TS9  10  -7.702   1.278   4.171
   59   HG22  TS9  10          HG22      TS9  10  -6.001   0.821   4.252
   60   HG23  TS9  10          HG23      TS9  10  -7.165  -0.249   3.476
   61    HG1  TS9  10           HG1      TS9  10  -7.737   1.900   0.498
   62    HD2  TS9  10           HD2      TS9  10  -9.702   2.380   1.633
   63   HD11  TS9  10          HD11      TS9  10  -9.091  -0.212   2.149
   64   HD12  TS9  10          HD12      TS9  10  -7.851  -0.608   0.961
   65   HD13  TS9  10          HD13      TS9  10  -9.338   0.187   0.449
   66    HB   BB9  11           HB       BB9  11  -2.654   3.912   5.861
   67    H    THR  12           H        THR  12  -1.922   1.466   2.085
   68    HA   THR  12           HA       THR  12   0.755   1.369   3.306
   69    HB   THR  12           HB       THR  12   1.146  -0.623   1.777
   70   HG21  THR  12          HG21      THR  12  -0.733  -0.584   4.098
   71   HG22  THR  12          HG22      THR  12   0.926  -1.183   3.995
   72   HG23  THR  12          HG23      THR  12  -0.389  -2.098   3.258
   73    HB   BB9  13           HB       BB9  13   1.302   4.156  -1.358
   74    HC   BB9  13           HC       BB9  13   3.531   2.838  -1.884
   75    HB2  MH6  14           HB2      MH6  14   6.332   0.032  -0.547
   76    HB3  MH6  14           HB3      MH6  14   7.073   1.277  -1.544
   77    HB   BB9  15           HB       BB9  15   8.165   4.087   3.569
   78    H    DHA  16           H        DHA  16   9.814   0.892   0.853
   79    HB1  DHA  16           HB1      DHA  16  12.657   2.068   2.911
   80    HB2  DHA  16           HB2      DHA  16  13.786   0.764   2.198
   81    H    DHA  17           HN       DHA  17  13.917  -0.558   1.084
   82    HB1  DHA  17           HB1      DHA  17  11.664  -2.594  -1.032
   83    HB2  DHA  17           HB2      DHA  17  13.078  -3.680  -1.586
   84    HN1  NH2  18           HT1      DHA  17  16.392  -3.684  -0.908
   85    HN2  NH2  18           HT2      DHA  17  14.816  -4.006  -1.480
  Start of MODEL   11
    1    HC3  QUA   0           HC3      QUA   0  -0.485  -2.098  -2.440
    2    HC8  QUA   0           HC8      QUA   0  -5.282  -2.260   0.733
    3    H16  QUA   0           H16      QUA   0  -5.325  -0.128  -0.523
    4   HC71  QUA   0          HC71      QUA   0  -7.332  -2.952  -0.676
    5    H13  QUA   0           H13      QUA   0  -3.115  -2.741  -4.888
    6    H15  QUA   0           H15      QUA   0  -0.471  -3.189  -4.985
    7    HC5  QUA   0           HC5      QUA   0  -4.964  -3.102  -4.100
    8   H141  QUA   0          H141      QUA   0  -1.412  -4.882  -3.616
    9   H142  QUA   0          H142      QUA   0  -1.984  -4.888  -5.285
   10   H143  QUA   0          H143      QUA   0  -3.140  -4.985  -3.956
   11    HC6  QUA   0           HC6      QUA   0  -6.982  -3.626  -3.029
   12    H    ILE   1           H        ILE   1  -5.041  -4.732  -0.479
   13    HA   ILE   1           HA       ILE   1  -6.842  -3.788   1.400
   14    HB   ILE   1           HB       ILE   1  -7.383  -6.039   2.384
   15   HG12  ILE   1          HG12      ILE   1  -6.806  -7.029  -0.418
   16   HG13  ILE   1          HG13      ILE   1  -5.734  -7.292   0.952
   17   HG21  ILE   1          HG21      ILE   1  -9.382  -6.322   1.061
   18   HG22  ILE   1          HG22      ILE   1  -8.653  -5.449  -0.286
   19   HG23  ILE   1          HG23      ILE   1  -9.022  -4.604   1.216
   20   HD11  ILE   1          HD11      ILE   1  -7.584  -8.494   2.088
   21   HD12  ILE   1          HD12      ILE   1  -7.030  -9.261   0.600
   22   HD13  ILE   1          HD13      ILE   1  -8.532  -8.336   0.609
   23    H    ALA   2           H        ALA   2  -4.020  -5.278   0.312
   24    HA   ALA   2           HA       ALA   2  -2.560  -4.631   2.651
   25    HB1  ALA   2           HB1      ALA   2  -2.040  -6.815   3.484
   26    HB2  ALA   2           HB2      ALA   2  -2.960  -7.579   2.188
   27    HB3  ALA   2           HB3      ALA   2  -3.796  -6.643   3.428
   28    H    DHA   3           H        DHA   3  -0.531  -4.342   2.105
   29    HB1  DHA   3           HB1      DHA   3   0.006  -5.757  -1.278
   30    HB2  DHA   3           HB2      DHA   3   1.650  -4.885  -1.430
   31    H    ALA   4           H        ALA   4   2.879  -3.906  -0.590
   32    HA   ALA   4           HA       ALA   4   3.127  -1.797   1.442
   33    HB1  ALA   4           HB1      ALA   4   5.401  -3.553   0.524
   34    HB2  ALA   4           HB2      ALA   4   4.565  -3.704   2.071
   35    HB3  ALA   4           HB3      ALA   4   5.488  -2.245   1.706
   36    H    SER   5           H        SER   5   3.189   0.107   0.444
   37    HB2  SER   5           HB2      SER   5   5.316  -0.217  -2.668
   38    HB3  SER   5           HB3      SER   5   5.155   1.512  -2.959
   39    HB   BB9   6           HB       BB9   6   1.059  -1.183  -5.302
   40    H    THR   7           H        THR   7  -0.557   1.842  -2.323
   41    HA   THR   7           HA       THR   7  -2.893   1.810  -4.107
   42    HB   THR   7           HB       THR   7  -3.439   0.289  -2.291
   43    HG1  THR   7           HG1      THR   7  -5.095   2.015  -1.288
   44   HG21  THR   7          HG21      THR   7  -3.434   0.922   0.017
   45   HG22  THR   7          HG22      THR   7  -3.001   2.583  -0.381
   46   HG23  THR   7          HG23      THR   7  -1.837   1.284  -0.634
   47    H    DBU   8           H1       DBU   8  -4.446   3.582  -3.450
   48    HB   DBU   8           HB1      DBU   8  -3.665   7.551  -3.623
   49    HG1  DBU   8           HG1      DBU   8  -2.220   7.097  -5.496
   50    HG2  DBU   8           HG2      DBU   8  -2.971   5.510  -5.655
   51    HG3  DBU   8           HG3      DBU   8  -1.581   5.724  -4.592
   52    HA   DCY   9           HA       DCY   9  -7.284   5.768  -0.482
   53    HB2  DCY   9           HB2      DCY   9  -6.620   7.824   0.361
   54    HB3  DCY   9           HB3      DCY   9  -4.978   7.249   0.740
   55    H    TS9  10           HN1      TS9  10  -5.865   3.254   0.436
   56    HA   TS9  10           HA       TS9  10  -7.033   3.434   3.069
   57    HG3  TS9  10           HG3      TS9  10  -5.336   0.040   2.031
   58   HG21  TS9  10          HG21      TS9  10  -6.110   0.776   4.135
   59   HG22  TS9  10          HG22      TS9  10  -7.226  -0.267   3.259
   60   HG23  TS9  10          HG23      TS9  10  -7.801   1.241   3.970
   61    HG1  TS9  10           HG1      TS9  10  -7.620   1.974   0.323
   62    HD2  TS9  10           HD2      TS9  10  -9.220   1.913   2.675
   63   HD11  TS9  10          HD11      TS9  10  -9.077   0.229   0.027
   64   HD12  TS9  10          HD12      TS9  10  -9.235  -0.075   1.756
   65   HD13  TS9  10          HD13      TS9  10  -7.781  -0.585   0.902
   66    HB   BB9  11           HB       BB9  11  -2.722   3.807   5.903
   67    H    THR  12           H        THR  12  -1.944   1.438   2.087
   68    HA   THR  12           HA       THR  12   0.731   1.336   3.315
   69    HB   THR  12           HB       THR  12   1.131  -0.648   1.782
   70   HG21  THR  12          HG21      THR  12  -0.780  -0.654   4.083
   71   HG22  THR  12          HG22      THR  12   0.905  -1.178   4.018
   72   HG23  THR  12          HG23      THR  12  -0.351  -2.152   3.256
   73    HB   BB9  13           HB       BB9  13   1.239   4.130  -1.350
   74    HC   BB9  13           HC       BB9  13   3.491   2.853  -1.869
   75    HB2  MH6  14           HB2      MH6  14   6.357   0.085  -0.624
   76    HB3  MH6  14           HB3      MH6  14   7.028   1.384  -1.602
   77    HB   BB9  15           HB       BB9  15   8.111   3.983   3.640
   78    H    DHA  16           H        DHA  16   9.806   0.998   0.723
   79    HB1  DHA  16           HB1      DHA  16  12.591   1.904   2.992
   80    HB2  DHA  16           HB2      DHA  16  13.745   0.713   2.134
   81    H    DHA  17           HN       DHA  17  13.913  -0.438   0.841
   82    HB1  DHA  17           HB1      DHA  17  11.714  -2.156  -1.591
   83    HB2  DHA  17           HB2      DHA  17  13.146  -3.145  -2.269
   84    HN1  NH2  18           HT1      DHA  17  16.450  -3.223  -1.542
   85    HN2  NH2  18           HT2      DHA  17  14.887  -3.470  -2.181
  Start of MODEL   12
    1    HC3  QUA   0           HC3      QUA   0  -0.520  -1.948  -2.459
    2    HC8  QUA   0           HC8      QUA   0  -5.237  -2.375   0.809
    3    H16  QUA   0           H16      QUA   0  -5.363  -0.202  -0.626
    4   HC71  QUA   0          HC71      QUA   0  -7.317  -2.992  -0.600
    5    H13  QUA   0           H13      QUA   0  -3.170  -2.482  -4.886
    6    H15  QUA   0           H15      QUA   0  -1.104  -2.400  -5.732
    7    HC5  QUA   0           HC5      QUA   0  -5.013  -2.965  -4.066
    8   H141  QUA   0          H141      QUA   0  -1.534  -4.748  -3.751
    9   H142  QUA   0          H142      QUA   0  -2.112  -4.640  -5.413
   10   H143  QUA   0          H143      QUA   0  -3.266  -4.774  -4.086
   11    HC6  QUA   0           HC6      QUA   0  -7.002  -3.563  -2.985
   12    H    ILE   1           H        ILE   1  -5.006  -4.745  -0.486
   13    HA   ILE   1           HA       ILE   1  -6.849  -3.954   1.406
   14    HB   ILE   1           HB       ILE   1  -7.418  -6.292   2.194
   15   HG12  ILE   1          HG12      ILE   1  -6.828  -6.992  -0.693
   16   HG13  ILE   1          HG13      ILE   1  -5.798  -7.436   0.663
   17   HG21  ILE   1          HG21      ILE   1  -8.692  -5.458  -0.407
   18   HG22  ILE   1          HG22      ILE   1  -9.021  -4.701   1.151
   19   HG23  ILE   1          HG23      ILE   1  -9.430  -6.396   0.890
   20   HD11  ILE   1          HD11      ILE   1  -7.109  -9.325   0.111
   21   HD12  ILE   1          HD12      ILE   1  -8.593  -8.374   0.095
   22   HD13  ILE   1          HD13      ILE   1  -7.755  -8.672   1.617
   23    H    ALA   2           H        ALA   2  -4.005  -5.311   0.268
   24    HA   ALA   2           HA       ALA   2  -2.593  -4.932   2.683
   25    HB1  ALA   2           HB1      ALA   2  -3.071  -7.814   1.953
   26    HB2  ALA   2           HB2      ALA   2  -3.855  -6.969   3.286
   27    HB3  ALA   2           HB3      ALA   2  -2.107  -7.209   3.300
   28    H    DHA   3           H        DHA   3  -0.649  -4.418   2.060
   29    HB1  DHA   3           HB1      DHA   3  -0.018  -5.796  -1.319
   30    HB2  DHA   3           HB2      DHA   3   1.604  -4.881  -1.442
   31    H    ALA   4           H        ALA   4   2.801  -3.901  -0.579
   32    HA   ALA   4           HA       ALA   4   2.995  -1.794   1.455
   33    HB1  ALA   4           HB1      ALA   4   4.405  -3.672   2.184
   34    HB2  ALA   4           HB2      ALA   4   5.360  -2.242   1.787
   35    HB3  ALA   4           HB3      ALA   4   5.283  -3.593   0.656
   36    H    SER   5           H        SER   5   3.177   0.117   0.470
   37    HB2  SER   5           HB2      SER   5   5.334  -0.279  -2.604
   38    HB3  SER   5           HB3      SER   5   5.208   1.448  -2.917
   39    HB   BB9   6           HB       BB9   6   1.120  -1.205  -5.305
   40    H    THR   7           H        THR   7  -0.510   1.895  -2.408
   41    HA   THR   7           HA       THR   7  -2.799   1.866  -4.245
   42    HB   THR   7           HB       THR   7  -3.357   0.291  -2.458
   43    HG1  THR   7           HG1      THR   7  -5.226   1.660  -1.611
   44   HG21  THR   7          HG21      THR   7  -3.499   0.918  -0.155
   45   HG22  THR   7          HG22      THR   7  -3.126   2.600  -0.528
   46   HG23  THR   7          HG23      THR   7  -1.887   1.359  -0.720
   47    H    DBU   8           H1       DBU   8  -4.415   3.575  -3.516
   48    HB   DBU   8           HB1      DBU   8  -3.740   7.571  -3.579
   49    HG1  DBU   8           HG1      DBU   8  -2.252   7.222  -5.440
   50    HG2  DBU   8           HG2      DBU   8  -2.969   5.628  -5.674
   51    HG3  DBU   8           HG3      DBU   8  -1.597   5.824  -4.584
   52    HA   DCY   9           HA       DCY   9  -7.295   5.496  -0.477
   53    HB2  DCY   9           HB2      DCY   9  -6.838   7.632   0.292
   54    HB3  DCY   9           HB3      DCY   9  -5.149   7.239   0.688
   55    H    TS9  10           HN1      TS9  10  -5.996   3.088   0.498
   56    HA   TS9  10           HA       TS9  10  -7.013   3.390   3.161
   57    HG3  TS9  10           HG3      TS9  10  -5.465   0.981   0.875
   58   HG21  TS9  10          HG21      TS9  10  -7.832   1.240   4.129
   59   HG22  TS9  10          HG22      TS9  10  -6.127   0.876   4.390
   60   HG23  TS9  10          HG23      TS9  10  -7.158  -0.287   3.561
   61    HG1  TS9  10           HG1      TS9  10  -7.557   1.724   0.456
   62    HD2  TS9  10           HD2      TS9  10  -8.901   3.042   1.398
   63   HD11  TS9  10          HD11      TS9  10  -7.751  -0.755   1.160
   64   HD12  TS9  10          HD12      TS9  10  -9.121   0.011   0.358
   65   HD13  TS9  10          HD13      TS9  10  -9.134  -0.212   2.107
   66    HB   BB9  11           HB       BB9  11  -2.644   3.937   5.873
   67    H    THR  12           H        THR  12  -1.920   1.450   2.125
   68    HA   THR  12           HA       THR  12   0.764   1.363   3.327
   69    HB   THR  12           HB       THR  12   1.148  -0.636   1.811
   70   HG21  THR  12          HG21      THR  12   0.921  -1.153   4.048
   71   HG22  THR  12          HG22      THR  12  -0.361  -2.110   3.303
   72   HG23  THR  12          HG23      THR  12  -0.750  -0.594   4.121
   73    HB   BB9  13           HB       BB9  13   1.273   4.126  -1.359
   74    HC   BB9  13           HC       BB9  13   3.511   2.826  -1.877
   75    HB2  MH6  14           HB2      MH6  14   6.321   0.033  -0.529
   76    HB3  MH6  14           HB3      MH6  14   7.063   1.277  -1.527
   77    HB   BB9  15           HB       BB9  15   8.169   4.093   3.567
   78    H    DHA  16           H        DHA  16   9.791   0.923   0.808
   79    HB1  DHA  16           HB1      DHA  16  12.630   1.955   2.944
   80    HB2  DHA  16           HB2      DHA  16  13.726   0.626   2.224
   81    H    DHA  17           HN       DHA  17  13.808  -0.728   1.130
   82    HB1  DHA  17           HB1      DHA  17  11.652  -2.320  -1.425
   83    HB2  DHA  17           HB2      DHA  17  12.972  -3.577  -1.830
   84    HN1  NH2  18           HT1      DHA  17  16.074  -4.148  -0.609
   85    HN2  NH2  18           HT2      DHA  17  14.600  -4.177  -1.468
  Start of MODEL   13
    1    HC3  QUA   0           HC3      QUA   0  -0.469  -2.054  -2.436
    2    HC8  QUA   0           HC8      QUA   0  -5.256  -2.212   0.752
    3    H16  QUA   0           H16      QUA   0  -6.343  -0.662  -1.346
    4   HC71  QUA   0          HC71      QUA   0  -7.330  -2.822  -0.673
    5    H13  QUA   0           H13      QUA   0  -3.106  -2.662  -4.881
    6    H15  QUA   0           H15      QUA   0  -0.330  -2.766  -4.259
    7    HC5  QUA   0           HC5      QUA   0  -4.957  -3.028  -4.086
    8   H141  QUA   0          H141      QUA   0  -2.041  -4.825  -5.295
    9   H142  QUA   0          H142      QUA   0  -3.151  -4.910  -3.926
   10   H143  QUA   0          H143      QUA   0  -1.411  -4.830  -3.647
   11    HC6  QUA   0           HC6      QUA   0  -6.982  -3.522  -3.021
   12    H    ILE   1           H        ILE   1  -5.101  -4.677  -0.473
   13    HA   ILE   1           HA       ILE   1  -6.838  -3.668   1.420
   14    HB   ILE   1           HB       ILE   1  -7.511  -5.902   2.377
   15   HG12  ILE   1          HG12      ILE   1  -7.043  -6.870  -0.454
   16   HG13  ILE   1          HG13      ILE   1  -5.959  -7.223   0.887
   17   HG21  ILE   1          HG21      ILE   1  -8.760  -5.141  -0.261
   18   HG22  ILE   1          HG22      ILE   1  -9.077  -4.351   1.283
   19   HG23  ILE   1          HG23      ILE   1  -9.534  -6.037   1.046
   20   HD11  ILE   1          HD11      ILE   1  -8.829  -8.081   0.614
   21   HD12  ILE   1          HD12      ILE   1  -7.831  -8.350   2.043
   22   HD13  ILE   1          HD13      ILE   1  -7.395  -9.101   0.507
   23    H    ALA   2           H        ALA   2  -4.082  -5.152   0.289
   24    HA   ALA   2           HA       ALA   2  -2.615  -4.741   2.672
   25    HB1  ALA   2           HB1      ALA   2  -3.173  -7.623   1.995
   26    HB2  ALA   2           HB2      ALA   2  -3.897  -6.741   3.338
   27    HB3  ALA   2           HB3      ALA   2  -2.155  -7.025   3.306
   28    H    DHA   3           H        DHA   3  -0.624  -4.375   2.080
   29    HB1  DHA   3           HB1      DHA   3  -0.057  -5.761  -1.312
   30    HB2  DHA   3           HB2      DHA   3   1.586  -4.885  -1.443
   31    H    ALA   4           H        ALA   4   2.810  -3.920  -0.586
   32    HA   ALA   4           HA       ALA   4   3.037  -1.806   1.440
   33    HB1  ALA   4           HB1      ALA   4   5.404  -2.266   1.734
   34    HB2  ALA   4           HB2      ALA   4   5.303  -3.614   0.600
   35    HB3  ALA   4           HB3      ALA   4   4.449  -3.692   2.142
   36    H    SER   5           H        SER   5   3.212   0.106   0.458
   37    HB2  SER   5           HB2      SER   5   5.340  -0.290  -2.630
   38    HB3  SER   5           HB3      SER   5   5.211   1.436  -2.950
   39    HB   BB9   6           HB       BB9   6   1.087  -1.179  -5.311
   40    H    THR   7           H        THR   7  -0.502   1.906  -2.371
   41    HA   THR   7           HA       THR   7  -2.841   1.843  -4.143
   42    HB   THR   7           HB       THR   7  -3.353   0.285  -2.333
   43    HG1  THR   7           HG1      THR   7  -4.776   2.708  -1.890
   44   HG21  THR   7          HG21      THR   7  -3.060   2.597  -0.418
   45   HG22  THR   7          HG22      THR   7  -1.821   1.363  -0.650
   46   HG23  THR   7          HG23      THR   7  -3.410   0.913  -0.031
   47    H    DBU   8           H1       DBU   8  -4.418   3.563  -3.520
   48    HB   DBU   8           HB1      DBU   8  -3.790   7.560  -3.560
   49    HG1  DBU   8           HG1      DBU   8  -2.984   5.618  -5.642
   50    HG2  DBU   8           HG2      DBU   8  -1.622   5.833  -4.544
   51    HG3  DBU   8           HG3      DBU   8  -2.284   7.220  -5.408
   52    HA   DCY   9           HA       DCY   9  -7.362   5.466  -0.494
   53    HB2  DCY   9           HB2      DCY   9  -6.920   7.598   0.287
   54    HB3  DCY   9           HB3      DCY   9  -5.238   7.204   0.713
   55    H    TS9  10           HN1      TS9  10  -5.977   3.067   0.462
   56    HA   TS9  10           HA       TS9  10  -7.037   3.300   3.122
   57    HG3  TS9  10           HG3      TS9  10  -5.067   1.281   1.102
   58   HG21  TS9  10          HG21      TS9  10  -7.081  -0.393   3.452
   59   HG22  TS9  10          HG22      TS9  10  -7.827   1.096   4.030
   60   HG23  TS9  10          HG23      TS9  10  -6.113   0.797   4.317
   61    HG1  TS9  10           HG1      TS9  10  -7.512   1.652   0.373
   62    HD2  TS9  10           HD2      TS9  10  -9.403   1.692   2.443
   63   HD11  TS9  10          HD11      TS9  10  -7.684  -0.837   1.090
   64   HD12  TS9  10          HD12      TS9  10  -9.032  -0.088   0.236
   65   HD13  TS9  10          HD13      TS9  10  -9.105  -0.300   1.985
   66    HB   BB9  11           HB       BB9  11  -2.686   3.907   5.852
   67    H    THR  12           H        THR  12  -1.909   1.455   2.088
   68    HA   THR  12           HA       THR  12   0.766   1.374   3.314
   69    HB   THR  12           HB       THR  12   1.164  -0.623   1.796
   70   HG21  THR  12          HG21      THR  12  -0.729  -0.583   4.106
   71   HG22  THR  12          HG22      THR  12   0.937  -1.158   4.022
   72   HG23  THR  12          HG23      THR  12  -0.358  -2.098   3.281
   73    HB   BB9  13           HB       BB9  13   1.304   4.130  -1.373
   74    HC   BB9  13           HC       BB9  13   3.543   2.821  -1.883
   75    HB2  MH6  14           HB2      MH6  14   6.369   0.028  -0.580
   76    HB3  MH6  14           HB3      MH6  14   7.073   1.295  -1.576
   77    HB   BB9  15           HB       BB9  15   8.140   4.020   3.610
   78    H    DHA  16           H        DHA  16   9.882   0.992   0.760
   79    HB1  DHA  16           HB1      DHA  16  12.628   2.003   3.029
   80    HB2  DHA  16           HB2      DHA  16  13.789   0.754   2.271
   81    H    DHA  17           HN       DHA  17  13.950  -0.523   1.124
   82    HB1  DHA  17           HB1      DHA  17  12.006  -1.983  -1.660
   83    HB2  DHA  17           HB2      DHA  17  13.357  -3.220  -2.026
   84    HN1  NH2  18           HT1      DHA  17  16.342  -3.878  -0.575
   85    HN2  NH2  18           HT2      DHA  17  14.947  -3.850  -1.557
  Start of MODEL   14
    1    HC3  QUA   0           HC3      QUA   0  -0.555  -2.082  -2.479
    2    HC8  QUA   0           HC8      QUA   0  -5.301  -2.179   0.772
    3    H16  QUA   0           H16      QUA   0  -5.374  -0.031  -0.259
    4   HC71  QUA   0          HC71      QUA   0  -7.383  -2.837  -0.604
    5    H13  QUA   0           H13      QUA   0  -3.230  -2.665  -4.889
    6    H15  QUA   0           H15      QUA   0  -1.392  -1.883  -5.545
    7    HC5  QUA   0           HC5      QUA   0  -5.079  -3.006  -4.069
    8   H141  QUA   0          H141      QUA   0  -2.178  -4.840  -5.314
    9   H142  QUA   0          H142      QUA   0  -3.296  -4.913  -3.952
   10   H143  QUA   0          H143      QUA   0  -1.556  -4.855  -3.664
   11    HC6  QUA   0           HC6      QUA   0  -7.087  -3.501  -2.966
   12    H    ILE   1           H        ILE   1  -5.115  -4.651  -0.465
   13    HA   ILE   1           HA       ILE   1  -6.885  -3.716   1.459
   14    HB   ILE   1           HB       ILE   1  -7.321  -6.031   2.427
   15   HG12  ILE   1          HG12      ILE   1  -7.026  -6.897  -0.453
   16   HG13  ILE   1          HG13      ILE   1  -5.768  -7.151   0.751
   17   HG21  ILE   1          HG21      ILE   1  -9.058  -4.560   1.484
   18   HG22  ILE   1          HG22      ILE   1  -9.411  -6.268   1.229
   19   HG23  ILE   1          HG23      ILE   1  -8.790  -5.288  -0.099
   20   HD11  ILE   1          HD11      ILE   1  -7.076  -9.153   0.462
   21   HD12  ILE   1          HD12      ILE   1  -8.559  -8.271   0.825
   22   HD13  ILE   1          HD13      ILE   1  -7.335  -8.491   2.076
   23    H    ALA   2           H        ALA   2  -4.077  -5.212   0.307
   24    HA   ALA   2           HA       ALA   2  -2.578  -4.610   2.641
   25    HB1  ALA   2           HB1      ALA   2  -2.092  -6.792   3.459
   26    HB2  ALA   2           HB2      ALA   2  -2.978  -7.548   2.134
   27    HB3  ALA   2           HB3      ALA   2  -3.847  -6.636   3.368
   28    H    DHA   3           H        DHA   3  -0.570  -4.302   2.065
   29    HB1  DHA   3           HB1      DHA   3  -0.017  -5.752  -1.300
   30    HB2  DHA   3           HB2      DHA   3   1.634  -4.894  -1.446
   31    H    ALA   4           H        ALA   4   2.857  -3.905  -0.615
   32    HA   ALA   4           HA       ALA   4   3.133  -1.816   1.434
   33    HB1  ALA   4           HB1      ALA   4   4.535  -3.713   2.091
   34    HB2  ALA   4           HB2      ALA   4   5.509  -2.306   1.660
   35    HB3  ALA   4           HB3      ALA   4   5.350  -3.650   0.528
   36    H    SER   5           H        SER   5   3.223   0.099   0.445
   37    HB2  SER   5           HB2      SER   5   5.374  -0.238  -2.643
   38    HB3  SER   5           HB3      SER   5   5.221   1.491  -2.942
   39    HB   BB9   6           HB       BB9   6   1.141  -1.201  -5.320
   40    H    THR   7           H        THR   7  -0.498   1.840  -2.369
   41    HA   THR   7           HA       THR   7  -2.813   1.803  -4.177
   42    HB   THR   7           HB       THR   7  -3.345   0.252  -2.365
   43    HG1  THR   7           HG1      THR   7  -5.262   1.390  -1.630
   44   HG21  THR   7          HG21      THR   7  -3.435   0.899  -0.066
   45   HG22  THR   7          HG22      THR   7  -3.066   2.577  -0.462
   46   HG23  THR   7          HG23      THR   7  -1.834   1.331  -0.668
   47    H    DBU   8           H1       DBU   8  -4.408   3.532  -3.456
   48    HB   DBU   8           HB1      DBU   8  -3.691   7.526  -3.540
   49    HG1  DBU   8           HG1      DBU   8  -1.549   5.750  -4.497
   50    HG2  DBU   8           HG2      DBU   8  -2.160   7.158  -5.362
   51    HG3  DBU   8           HG3      DBU   8  -2.899   5.578  -5.619
   52    HA   DCY   9           HA       DCY   9  -7.323   5.477  -0.496
   53    HB2  DCY   9           HB2      DCY   9  -6.879   7.618   0.263
   54    HB3  DCY   9           HB3      DCY   9  -5.199   7.224   0.701
   55    H    TS9  10           HN1      TS9  10  -5.937   3.086   0.508
   56    HA   TS9  10           HA       TS9  10  -7.005   3.380   3.168
   57    HG3  TS9  10           HG3      TS9  10  -4.923   1.352   1.439
   58   HG21  TS9  10          HG21      TS9  10  -7.180  -0.308   3.531
   59   HG22  TS9  10          HG22      TS9  10  -7.686   1.234   4.221
   60   HG23  TS9  10          HG23      TS9  10  -5.996   0.742   4.302
   61    HG1  TS9  10           HG1      TS9  10  -7.699   1.824   0.536
   62    HD2  TS9  10           HD2      TS9  10  -9.694   2.255   1.662
   63   HD11  TS9  10          HD11      TS9  10  -9.289   0.097   0.465
   64   HD12  TS9  10          HD12      TS9  10  -9.042  -0.315   2.161
   65   HD13  TS9  10          HD13      TS9  10  -7.793  -0.685   0.974
   66    HB   BB9  11           HB       BB9  11  -2.633   3.852   5.893
   67    H    THR  12           H        THR  12  -1.916   1.448   2.086
   68    HA   THR  12           HA       THR  12   0.769   1.320   3.287
   69    HB   THR  12           HB       THR  12   1.133  -0.661   1.744
   70   HG21  THR  12          HG21      THR  12  -0.389  -2.138   3.223
   71   HG22  THR  12          HG22      THR  12  -0.750  -0.630   4.064
   72   HG23  THR  12          HG23      THR  12   0.914  -1.214   3.968
   73    HB   BB9  13           HB       BB9  13   1.290   4.125  -1.374
   74    HC   BB9  13           HC       BB9  13   3.539   2.839  -1.879
   75    HB2  MH6  14           HB2      MH6  14   6.387   0.072  -0.583
   76    HB3  MH6  14           HB3      MH6  14   7.082   1.356  -1.562
   77    HB   BB9  15           HB       BB9  15   8.078   4.071   3.645
   78    H    DHA  16           H        DHA  16   9.844   0.981   0.879
   79    HB1  DHA  16           HB1      DHA  16  12.599   2.116   3.073
   80    HB2  DHA  16           HB2      DHA  16  13.768   0.849   2.357
   81    H    DHA  17           HN       DHA  17  13.944  -0.455   1.231
   82    HB1  DHA  17           HB1      DHA  17  11.853  -2.282  -1.222
   83    HB2  DHA  17           HB2      DHA  17  13.277  -3.398  -1.681
   84    HN1  NH2  18           HT1      DHA  17  16.487  -3.605  -0.625
   85    HN2  NH2  18           HT2      DHA  17  14.979  -3.812  -1.398
  Start of MODEL   15
    1    HC3  QUA   0           HC3      QUA   0  -0.440  -2.026  -2.430
    2    HC8  QUA   0           HC8      QUA   0  -5.237  -2.253   0.738
    3    H16  QUA   0           H16      QUA   0  -5.685  -0.397  -1.330
    4   HC71  QUA   0          HC71      QUA   0  -7.295  -2.889  -0.696
    5    H13  QUA   0           H13      QUA   0  -3.064  -2.654  -4.887
    6    H15  QUA   0           H15      QUA   0  -0.368  -3.087  -4.837
    7    HC5  QUA   0           HC5      QUA   0  -4.909  -3.045  -4.102
    8   H141  QUA   0          H141      QUA   0  -1.346  -4.807  -3.658
    9   H142  QUA   0          H142      QUA   0  -1.963  -4.799  -5.310
   10   H143  QUA   0          H143      QUA   0  -3.081  -4.907  -3.950
   11    HC6  QUA   0           HC6      QUA   0  -6.930  -3.568  -3.047
   12    H    ILE   1           H        ILE   1  -5.022  -4.684  -0.468
   13    HA   ILE   1           HA       ILE   1  -6.850  -3.756   1.373
   14    HB   ILE   1           HB       ILE   1  -7.497  -6.037   2.263
   15   HG12  ILE   1          HG12      ILE   1  -6.952  -6.897  -0.589
   16   HG13  ILE   1          HG13      ILE   1  -5.900  -7.284   0.768
   17   HG21  ILE   1          HG21      ILE   1  -9.057  -4.460   1.168
   18   HG22  ILE   1          HG22      ILE   1  -9.499  -6.149   0.923
   19   HG23  ILE   1          HG23      ILE   1  -8.723  -5.243  -0.376
   20   HD11  ILE   1          HD11      ILE   1  -7.814  -8.456   1.834
   21   HD12  ILE   1          HD12      ILE   1  -7.284  -9.170   0.310
   22   HD13  ILE   1          HD13      ILE   1  -8.741  -8.179   0.359
   23    H    ALA   2           H        ALA   2  -4.039  -5.223   0.315
   24    HA   ALA   2           HA       ALA   2  -2.632  -4.749   2.716
   25    HB1  ALA   2           HB1      ALA   2  -3.937  -6.765   3.375
   26    HB2  ALA   2           HB2      ALA   2  -2.187  -6.978   3.469
   27    HB3  ALA   2           HB3      ALA   2  -3.090  -7.666   2.118
   28    H    DHA   3           H        DHA   3  -0.651  -4.325   2.108
   29    HB1  DHA   3           HB1      DHA   3  -0.105  -5.735  -1.272
   30    HB2  DHA   3           HB2      DHA   3   1.536  -4.859  -1.425
   31    H    ALA   4           H        ALA   4   2.767  -3.895  -0.590
   32    HA   ALA   4           HA       ALA   4   3.033  -1.792   1.440
   33    HB1  ALA   4           HB1      ALA   4   5.280  -3.611   0.575
   34    HB2  ALA   4           HB2      ALA   4   4.442  -3.683   2.125
   35    HB3  ALA   4           HB3      ALA   4   5.401  -2.262   1.707
   36    H    SER   5           H        SER   5   3.183   0.114   0.453
   37    HB2  SER   5           HB2      SER   5   5.313  -0.267  -2.642
   38    HB3  SER   5           HB3      SER   5   5.187   1.464  -2.941
   39    HB   BB9   6           HB       BB9   6   1.077  -1.188  -5.308
   40    H    THR   7           H        THR   7  -0.527   1.922  -2.406
   41    HA   THR   7           HA       THR   7  -2.868   1.829  -4.178
   42    HB   THR   7           HB       THR   7  -3.370   0.291  -2.354
   43    HG1  THR   7           HG1      THR   7  -4.915   2.440  -1.548
   44   HG21  THR   7          HG21      THR   7  -3.056   2.609  -0.451
   45   HG22  THR   7          HG22      THR   7  -1.814   1.382  -0.700
   46   HG23  THR   7          HG23      THR   7  -3.391   0.924  -0.057
   47    H    DBU   8           H1       DBU   8  -4.476   3.537  -3.484
   48    HB   DBU   8           HB1      DBU   8  -3.863   7.532  -3.664
   49    HG1  DBU   8           HG1      DBU   8  -1.721   5.804  -4.682
   50    HG2  DBU   8           HG2      DBU   8  -2.449   7.139  -5.575
   51    HG3  DBU   8           HG3      DBU   8  -3.125   5.516  -5.711
   52    HA   DCY   9           HA       DCY   9  -7.324   5.571  -0.433
   53    HB2  DCY   9           HB2      DCY   9  -6.760   7.674   0.367
   54    HB3  DCY   9           HB3      DCY   9  -5.077   7.202   0.708
   55    H    TS9  10           HN1      TS9  10  -5.933   3.117   0.472
   56    HA   TS9  10           HA       TS9  10  -7.015   3.322   3.124
   57    HG3  TS9  10           HG3      TS9  10  -5.363  -0.162   2.108
   58   HG21  TS9  10          HG21      TS9  10  -6.171   0.838   4.317
   59   HG22  TS9  10          HG22      TS9  10  -7.067  -0.375   3.407
   60   HG23  TS9  10          HG23      TS9  10  -7.876   1.094   3.952
   61    HG1  TS9  10           HG1      TS9  10  -7.428   1.693   0.327
   62    HD2  TS9  10           HD2      TS9  10  -9.425   1.754   2.273
   63   HD11  TS9  10          HD11      TS9  10  -9.104  -0.227   1.886
   64   HD12  TS9  10          HD12      TS9  10  -7.654  -0.792   1.060
   65   HD13  TS9  10          HD13      TS9  10  -8.953  -0.033   0.140
   66    HB   BB9  11           HB       BB9  11  -2.688   3.874   5.909
   67    H    THR  12           H        THR  12  -1.905   1.457   2.129
   68    HA   THR  12           HA       THR  12   0.782   1.373   3.333
   69    HB   THR  12           HB       THR  12   1.169  -0.626   1.820
   70   HG21  THR  12          HG21      THR  12  -0.352  -2.108   3.292
   71   HG22  THR  12          HG22      THR  12  -0.744  -0.599   4.118
   72   HG23  THR  12          HG23      THR  12   0.928  -1.162   4.048
   73    HB   BB9  13           HB       BB9  13   1.249   4.115  -1.371
   74    HC   BB9  13           HC       BB9  13   3.506   2.839  -1.881
   75    HB2  MH6  14           HB2      MH6  14   6.319   0.029  -0.575
   76    HB3  MH6  14           HB3      MH6  14   7.048   1.287  -1.563
   77    HB   BB9  15           HB       BB9  15   8.153   4.034   3.579
   78    H    DHA  16           H        DHA  16   9.813   0.912   0.779
   79    HB1  DHA  16           HB1      DHA  16  12.522   1.721   3.174
   80    HB2  DHA  16           HB2      DHA  16  13.672   0.487   2.375
   81    H    DHA  17           HN       DHA  17  13.844  -0.710   1.138
   82    HB1  DHA  17           HB1      DHA  17  11.878  -2.043  -1.707
   83    HB2  DHA  17           HB2      DHA  17  13.265  -3.194  -2.192
   84    HN1  NH2  18           HT1      DHA  17  16.337  -3.792  -0.890
   85    HN2  NH2  18           HT2      DHA  17  14.903  -3.781  -1.817
  Start of MODEL   16
    1    HC3  QUA   0           HC3      QUA   0  -0.542  -1.991  -2.470
    2    HC8  QUA   0           HC8      QUA   0  -5.256  -2.332   0.807
    3    H16  QUA   0           H16      QUA   0  -5.333  -0.156  -0.531
    4   HC71  QUA   0          HC71      QUA   0  -7.351  -2.928  -0.597
    5    H13  QUA   0           H13      QUA   0  -3.200  -2.544  -4.883
    6    H15  QUA   0           H15      QUA   0  -0.978  -2.744  -5.642
    7    HC5  QUA   0           HC5      QUA   0  -5.040  -3.004  -4.058
    8   H141  QUA   0          H141      QUA   0  -1.515  -4.788  -3.779
    9   H142  QUA   0          H142      QUA   0  -2.220  -4.710  -5.394
   10   H143  QUA   0          H143      QUA   0  -3.266  -4.827  -3.979
   11    HC6  QUA   0           HC6      QUA   0  -7.036  -3.563  -2.968
   12    H    ILE   1           H        ILE   1  -5.093  -4.752  -0.484
   13    HA   ILE   1           HA       ILE   1  -6.812  -3.819   1.461
   14    HB   ILE   1           HB       ILE   1  -7.441  -6.087   2.368
   15   HG12  ILE   1          HG12      ILE   1  -7.002  -6.965  -0.496
   16   HG13  ILE   1          HG13      ILE   1  -5.914  -7.359   0.830
   17   HG21  ILE   1          HG21      ILE   1  -8.764  -5.292  -0.221
   18   HG22  ILE   1          HG22      ILE   1  -9.036  -4.510   1.336
   19   HG23  ILE   1          HG23      ILE   1  -9.495  -6.197   1.105
   20   HD11  ILE   1          HD11      ILE   1  -7.345  -9.226   0.394
   21   HD12  ILE   1          HD12      ILE   1  -8.782  -8.214   0.535
   22   HD13  ILE   1          HD13      ILE   1  -7.781  -8.527   1.953
   23    H    ALA   2           H        ALA   2  -4.050  -5.206   0.248
   24    HA   ALA   2           HA       ALA   2  -2.566  -4.908   2.638
   25    HB1  ALA   2           HB1      ALA   2  -3.851  -6.967   3.169
   26    HB2  ALA   2           HB2      ALA   2  -2.101  -7.193   3.186
   27    HB3  ALA   2           HB3      ALA   2  -3.052  -7.763   1.813
   28    H    DHA   3           H        DHA   3  -0.608  -4.442   2.024
   29    HB1  DHA   3           HB1      DHA   3   0.047  -5.823  -1.356
   30    HB2  DHA   3           HB2      DHA   3   1.670  -4.908  -1.463
   31    H    ALA   4           H        ALA   4   2.848  -3.913  -0.600
   32    HA   ALA   4           HA       ALA   4   3.030  -1.799   1.431
   33    HB1  ALA   4           HB1      ALA   4   4.454  -3.707   2.110
   34    HB2  ALA   4           HB2      ALA   4   5.376  -2.239   1.785
   35    HB3  ALA   4           HB3      ALA   4   5.347  -3.542   0.597
   36    H    SER   5           H        SER   5   3.212   0.121   0.458
   37    HB2  SER   5           HB2      SER   5   5.361  -0.254  -2.619
   38    HB3  SER   5           HB3      SER   5   5.219   1.473  -2.935
   39    HB   BB9   6           HB       BB9   6   1.138  -1.200  -5.317
   40    H    THR   7           H        THR   7  -0.521   1.851  -2.386
   41    HA   THR   7           HA       THR   7  -2.811   1.821  -4.226
   42    HB   THR   7           HB       THR   7  -3.366   0.258  -2.423
   43    HG1  THR   7           HG1      THR   7  -4.812   2.678  -2.041
   44   HG21  THR   7          HG21      THR   7  -3.485   0.886  -0.131
   45   HG22  THR   7          HG22      THR   7  -3.159   2.576  -0.506
   46   HG23  THR   7          HG23      THR   7  -1.888   1.369  -0.702
   47    H    DBU   8           H1       DBU   8  -4.419   3.544  -3.513
   48    HB   DBU   8           HB1      DBU   8  -3.732   7.537  -3.582
   49    HG1  DBU   8           HG1      DBU   8  -2.975   5.605  -5.682
   50    HG2  DBU   8           HG2      DBU   8  -1.605   5.757  -4.582
   51    HG3  DBU   8           HG3      DBU   8  -2.220   7.179  -5.423
   52    HA   DCY   9           HA       DCY   9  -7.290   5.464  -0.463
   53    HB2  DCY   9           HB2      DCY   9  -6.857   7.616   0.270
   54    HB3  DCY   9           HB3      DCY   9  -5.163   7.247   0.673
   55    H    TS9  10           HN1      TS9  10  -6.003   3.082   0.534
   56    HA   TS9  10           HA       TS9  10  -6.986   3.409   3.206
   57    HG3  TS9  10           HG3      TS9  10  -5.431  -0.125   2.138
   58   HG21  TS9  10          HG21      TS9  10  -7.666   1.228   4.271
   59   HG22  TS9  10          HG22      TS9  10  -5.949   0.838   4.383
   60   HG23  TS9  10          HG23      TS9  10  -7.062  -0.293   3.617
   61    HG1  TS9  10           HG1      TS9  10  -7.694   1.801   0.604
   62    HD2  TS9  10           HD2      TS9  10  -9.722   2.099   1.851
   63   HD11  TS9  10          HD11      TS9  10  -9.215   0.038   0.542
   64   HD12  TS9  10          HD12      TS9  10  -9.046  -0.295   2.265
   65   HD13  TS9  10          HD13      TS9  10  -7.742  -0.714   1.154
   66    HB   BB9  11           HB       BB9  11  -2.579   3.975   5.858
   67    H    THR  12           H        THR  12  -1.915   1.454   2.124
   68    HA   THR  12           HA       THR  12   0.781   1.358   3.296
   69    HB   THR  12           HB       THR  12   1.144  -0.638   1.777
   70   HG21  THR  12          HG21      THR  12  -0.389  -2.098   3.278
   71   HG22  THR  12          HG22      THR  12  -0.719  -0.576   4.111
   72   HG23  THR  12          HG23      THR  12   0.935  -1.183   3.998
   73    HB   BB9  13           HB       BB9  13   1.265   4.108  -1.401
   74    HC   BB9  13           HC       BB9  13   3.537   2.843  -1.878
   75    HB2  MH6  14           HB2      MH6  14   6.375   0.066  -0.565
   76    HB3  MH6  14           HB3      MH6  14   7.070   1.347  -1.547
   77    HB   BB9  15           HB       BB9  15   8.068   4.013   3.688
   78    H    DHA  16           H        DHA  16   9.871   1.105   0.759
   79    HB1  DHA  16           HB1      DHA  16  12.407   1.575   3.411
   80    HB2  DHA  16           HB2      DHA  16  13.664   0.573   2.462
   81    H    DHA  17           HN       DHA  17  13.971  -0.337   1.007
   82    HB1  DHA  17           HB1      DHA  17  12.233  -1.084  -2.178
   83    HB2  DHA  17           HB2      DHA  17  13.697  -2.054  -2.810
   84    HN1  NH2  18           HT1      DHA  17  16.719  -2.806  -1.488
   85    HN2  NH2  18           HT2      DHA  17  15.336  -2.640  -2.473
  Start of MODEL   17
    1    HC3  QUA   0           HC3      QUA   0  -0.543  -2.001  -2.471
    2    HC8  QUA   0           HC8      QUA   0  -5.272  -2.288   0.792
    3    H16  QUA   0           H16      QUA   0  -6.709  -0.840  -1.058
    4   HC71  QUA   0          HC71      QUA   0  -7.350  -2.934  -0.598
    5    H13  QUA   0           H13      QUA   0  -3.200  -2.543  -4.894
    6    H15  QUA   0           H15      QUA   0  -0.730  -3.018  -5.338
    7    HC5  QUA   0           HC5      QUA   0  -5.052  -2.962  -4.072
    8   H141  QUA   0          H141      QUA   0  -2.156  -4.711  -5.384
    9   H142  QUA   0          H142      QUA   0  -3.293  -4.820  -4.040
   10   H143  QUA   0          H143      QUA   0  -1.558  -4.789  -3.726
   11    HC6  QUA   0           HC6      QUA   0  -7.047  -3.523  -2.980
   12    H    ILE   1           H        ILE   1  -5.035  -4.687  -0.476
   13    HA   ILE   1           HA       ILE   1  -6.899  -3.887   1.410
   14    HB   ILE   1           HB       ILE   1  -7.311  -6.280   2.237
   15   HG12  ILE   1          HG12      ILE   1  -6.933  -6.894  -0.702
   16   HG13  ILE   1          HG13      ILE   1  -5.747  -7.290   0.537
   17   HG21  ILE   1          HG21      ILE   1  -9.042  -4.737   1.382
   18   HG22  ILE   1          HG22      ILE   1  -9.395  -6.428   1.028
   19   HG23  ILE   1          HG23      ILE   1  -8.770  -5.373  -0.241
   20   HD11  ILE   1          HD11      ILE   1  -7.041  -9.236   0.022
   21   HD12  ILE   1          HD12      ILE   1  -8.547  -8.363   0.310
   22   HD13  ILE   1          HD13      ILE   1  -7.448  -8.694   1.650
   23    H    ALA   2           H        ALA   2  -4.037  -5.317   0.301
   24    HA   ALA   2           HA       ALA   2  -2.604  -4.742   2.675
   25    HB1  ALA   2           HB1      ALA   2  -2.970  -7.681   2.137
   26    HB2  ALA   2           HB2      ALA   2  -3.875  -6.787   3.358
   27    HB3  ALA   2           HB3      ALA   2  -2.120  -6.929   3.487
   28    H    DHA   3           H        DHA   3  -0.605  -4.368   2.104
   29    HB1  DHA   3           HB1      DHA   3  -0.001  -5.817  -1.254
   30    HB2  DHA   3           HB2      DHA   3   1.632  -4.923  -1.395
   31    H    ALA   4           H        ALA   4   2.824  -3.907  -0.571
   32    HA   ALA   4           HA       ALA   4   3.064  -1.802   1.462
   33    HB1  ALA   4           HB1      ALA   4   4.473  -3.684   2.159
   34    HB2  ALA   4           HB2      ALA   4   5.438  -2.270   1.733
   35    HB3  ALA   4           HB3      ALA   4   5.313  -3.624   0.610
   36    H    SER   5           H        SER   5   3.208   0.107   0.473
   37    HB2  SER   5           HB2      SER   5   5.348  -0.262  -2.617
   38    HB3  SER   5           HB3      SER   5   5.202   1.465  -2.929
   39    HB   BB9   6           HB       BB9   6   1.112  -1.242  -5.271
   40    H    THR   7           H        THR   7  -0.503   1.907  -2.417
   41    HA   THR   7           HA       THR   7  -2.799   1.852  -4.246
   42    HB   THR   7           HB       THR   7  -3.354   0.292  -2.448
   43    HG1  THR   7           HG1      THR   7  -4.880   2.560  -1.812
   44   HG21  THR   7          HG21      THR   7  -3.129   2.605  -0.524
   45   HG22  THR   7          HG22      THR   7  -1.872   1.385  -0.726
   46   HG23  THR   7          HG23      THR   7  -3.471   0.915  -0.152
   47    H    DBU   8           H1       DBU   8  -4.427   3.561  -3.506
   48    HB   DBU   8           HB1      DBU   8  -3.787   7.557  -3.638
   49    HG1  DBU   8           HG1      DBU   8  -3.065   5.579  -5.720
   50    HG2  DBU   8           HG2      DBU   8  -1.660   5.818  -4.681
   51    HG3  DBU   8           HG3      DBU   8  -2.362   7.186  -5.543
   52    HA   DCY   9           HA       DCY   9  -7.255   5.561  -0.430
   53    HB2  DCY   9           HB2      DCY   9  -6.709   7.670   0.369
   54    HB3  DCY   9           HB3      DCY   9  -5.021   7.214   0.705
   55    H    TS9  10           HN1      TS9  10  -6.003   3.098   0.481
   56    HA   TS9  10           HA       TS9  10  -7.023   3.364   3.143
   57    HG3  TS9  10           HG3      TS9  10  -5.022   0.275   2.415
   58   HG21  TS9  10          HG21      TS9  10  -7.138  -0.333   3.476
   59   HG22  TS9  10          HG22      TS9  10  -7.885   1.161   4.038
   60   HG23  TS9  10          HG23      TS9  10  -6.177   0.857   4.348
   61    HG1  TS9  10           HG1      TS9  10  -7.547   1.741   0.401
   62    HD2  TS9  10           HD2      TS9  10  -9.493   2.477   1.262
   63   HD11  TS9  10          HD11      TS9  10  -9.102   0.034   0.254
   64   HD12  TS9  10          HD12      TS9  10  -9.181  -0.184   2.001
   65   HD13  TS9  10          HD13      TS9  10  -7.772  -0.750   1.107
   66    HB   BB9  11           HB       BB9  11  -2.676   3.838   5.907
   67    H    THR  12           H        THR  12  -1.923   1.447   2.099
   68    HA   THR  12           HA       THR  12   0.756   1.333   3.315
   69    HB   THR  12           HB       THR  12   1.137  -0.655   1.782
   70   HG21  THR  12          HG21      THR  12  -0.744  -0.621   4.104
   71   HG22  THR  12          HG22      THR  12   0.920  -1.205   4.007
   72   HG23  THR  12          HG23      THR  12  -0.386  -2.133   3.269
   73    HB   BB9  13           HB       BB9  13   1.274   4.117  -1.358
   74    HC   BB9  13           HC       BB9  13   3.520   2.828  -1.868
   75    HB2  MH6  14           HB2      MH6  14   6.367   0.060  -0.562
   76    HB3  MH6  14           HB3      MH6  14   7.066   1.330  -1.556
   77    HB   BB9  15           HB       BB9  15   8.129   4.056   3.621
   78    H    DHA  16           H        DHA  16   9.863   1.044   0.756
   79    HB1  DHA  16           HB1      DHA  16  12.638   2.076   2.980
   80    HB2  DHA  16           HB2      DHA  16  13.822   0.907   2.134
   81    H    DHA  17           HN       DHA  17  14.020  -0.246   0.850
   82    HB1  DHA  17           HB1      DHA  17  11.843  -2.168  -1.443
   83    HB2  DHA  17           HB2      DHA  17  13.308  -3.077  -2.162
   84    HN1  NH2  18           HT1      DHA  17  16.641  -2.896  -1.602
   85    HN2  NH2  18           HT2      DHA  17  15.070  -3.274  -2.153
  Start of MODEL   18
    1    HC3  QUA   0           HC3      QUA   0  -0.477  -2.011  -2.453
    2    HC8  QUA   0           HC8      QUA   0  -5.229  -2.398   0.769
    3    H16  QUA   0           H16      QUA   0  -5.984  -0.638  -1.332
    4   HC71  QUA   0          HC71      QUA   0  -7.289  -3.052  -0.652
    5    H13  QUA   0           H13      QUA   0  -3.110  -2.614  -4.894
    6    H15  QUA   0           H15      QUA   0  -0.783  -2.871  -5.544
    7    HC5  QUA   0           HC5      QUA   0  -4.946  -3.070  -4.092
    8   H141  QUA   0          H141      QUA   0  -1.381  -4.803  -3.745
    9   H142  QUA   0          H142      QUA   0  -2.035  -4.751  -5.382
   10   H143  QUA   0          H143      QUA   0  -3.123  -4.893  -4.001
   11    HC6  QUA   0           HC6      QUA   0  -6.943  -3.662  -3.024
   12    H    ILE   1           H        ILE   1  -4.977  -4.804  -0.496
   13    HA   ILE   1           HA       ILE   1  -6.832  -3.966   1.378
   14    HB   ILE   1           HB       ILE   1  -7.363  -6.259   2.261
   15   HG12  ILE   1          HG12      ILE   1  -6.731  -7.145  -0.562
   16   HG13  ILE   1          HG13      ILE   1  -5.652  -7.416   0.801
   17   HG21  ILE   1          HG21      ILE   1  -9.324  -6.527   0.876
   18   HG22  ILE   1          HG22      ILE   1  -8.578  -5.583  -0.414
   19   HG23  ILE   1          HG23      ILE   1  -9.000  -4.810   1.114
   20   HD11  ILE   1          HD11      ILE   1  -7.452  -8.706   1.904
   21   HD12  ILE   1          HD12      ILE   1  -6.904  -9.407   0.381
   22   HD13  ILE   1          HD13      ILE   1  -8.426  -8.521   0.445
   23    H    ALA   2           H        ALA   2  -3.971  -5.375   0.292
   24    HA   ALA   2           HA       ALA   2  -2.556  -4.836   2.681
   25    HB1  ALA   2           HB1      ALA   2  -3.790  -6.849   3.398
   26    HB2  ALA   2           HB2      ALA   2  -2.039  -7.078   3.407
   27    HB3  ALA   2           HB3      ALA   2  -3.013  -7.758   2.103
   28    H    DHA   3           H        DHA   3  -0.604  -4.372   2.066
   29    HB1  DHA   3           HB1      DHA   3   0.000  -5.799  -1.297
   30    HB2  DHA   3           HB2      DHA   3   1.625  -4.893  -1.440
   31    H    ALA   4           H        ALA   4   2.825  -3.893  -0.598
   32    HA   ALA   4           HA       ALA   4   3.033  -1.781   1.428
   33    HB1  ALA   4           HB1      ALA   4   5.324  -3.564   0.604
   34    HB2  ALA   4           HB2      ALA   4   4.462  -3.651   2.141
   35    HB3  ALA   4           HB3      ALA   4   5.401  -2.214   1.737
   36    H    SER   5           H        SER   5   3.157   0.118   0.429
   37    HB2  SER   5           HB2      SER   5   5.302  -0.256  -2.665
   38    HB3  SER   5           HB3      SER   5   5.160   1.473  -2.971
   39    HB   BB9   6           HB       BB9   6   1.045  -1.192  -5.317
   40    H    THR   7           H        THR   7  -0.549   1.805  -2.307
   41    HA   THR   7           HA       THR   7  -2.882   1.843  -4.095
   42    HB   THR   7           HB       THR   7  -3.429   0.284  -2.301
   43    HG1  THR   7           HG1      THR   7  -4.960   2.007  -3.100
   44   HG21  THR   7          HG21      THR   7  -2.997   2.562  -0.367
   45   HG22  THR   7          HG22      THR   7  -1.851   1.247  -0.615
   46   HG23  THR   7          HG23      THR   7  -3.460   0.905   0.018
   47    H    DBU   8           H1       DBU   8  -4.391   3.632  -3.457
   48    HB   DBU   8           HB1      DBU   8  -3.518   7.589  -3.497
   49    HG1  DBU   8           HG1      DBU   8  -1.427   5.739  -4.411
   50    HG2  DBU   8           HG2      DBU   8  -1.984   7.155  -5.302
   51    HG3  DBU   8           HG3      DBU   8  -2.765   5.594  -5.551
   52    HA   DCY   9           HA       DCY   9  -7.304   5.738  -0.551
   53    HB2  DCY   9           HB2      DCY   9  -6.724   7.819   0.286
   54    HB3  DCY   9           HB3      DCY   9  -5.088   7.289   0.746
   55    H    TS9  10           HN1      TS9  10  -5.815   3.279   0.447
   56    HA   TS9  10           HA       TS9  10  -7.020   3.478   3.073
   57    HG3  TS9  10           HG3      TS9  10  -5.370   0.055   1.958
   58   HG21  TS9  10          HG21      TS9  10  -7.710   1.259   4.045
   59   HG22  TS9  10          HG22      TS9  10  -6.006   0.815   4.130
   60   HG23  TS9  10          HG23      TS9  10  -7.151  -0.240   3.305
   61    HG1  TS9  10           HG1      TS9  10  -7.712   2.013   0.401
   62    HD2  TS9  10           HD2      TS9  10  -9.250   1.883   2.785
   63   HD11  TS9  10          HD11      TS9  10  -9.174  -0.103   1.923
   64   HD12  TS9  10          HD12      TS9  10  -7.815  -0.538   0.891
   65   HD13  TS9  10          HD13      TS9  10  -9.220   0.272   0.201
   66    HB   BB9  11           HB       BB9  11  -2.696   3.881   5.880
   67    H    THR  12           H        THR  12  -1.940   1.456   2.094
   68    HA   THR  12           HA       THR  12   0.744   1.377   3.302
   69    HB   THR  12           HB       THR  12   1.144  -0.626   1.800
   70   HG21  THR  12          HG21      THR  12  -0.357  -2.110   3.285
   71   HG22  THR  12          HG22      THR  12  -0.766  -0.599   4.101
   72   HG23  THR  12          HG23      THR  12   0.913  -1.144   4.035
   73    HB   BB9  13           HB       BB9  13   1.225   4.115  -1.403
   74    HC   BB9  13           HC       BB9  13   3.482   2.837  -1.909
   75    HB2  MH6  14           HB2      MH6  14   6.322   0.056  -0.608
   76    HB3  MH6  14           HB3      MH6  14   7.025   1.327  -1.598
   77    HB   BB9  15           HB       BB9  15   8.093   4.061   3.571
   78    H    DHA  16           H        DHA  16   9.783   0.973   0.765
   79    HB1  DHA  16           HB1      DHA  16  12.433   1.653   3.261
   80    HB2  DHA  16           HB2      DHA  16  13.613   0.487   2.403
   81    H    DHA  17           HN       DHA  17  13.852  -0.549   1.032
   82    HB1  DHA  17           HB1      DHA  17  11.776  -2.084  -1.620
   83    HB2  DHA  17           HB2      DHA  17  13.236  -3.041  -2.284
   84    HN1  NH2  18           HT1      DHA  17  16.502  -3.183  -1.397
   85    HN2  NH2  18           HT2      DHA  17  14.972  -3.386  -2.127
  Start of MODEL   19
    1    HC3  QUA   0           HC3      QUA   0  -0.579  -1.991  -2.492
    2    HC8  QUA   0           HC8      QUA   0  -5.272  -2.369   0.819
    3    H16  QUA   0           H16      QUA   0  -6.667  -0.887  -1.073
    4   HC71  QUA   0          HC71      QUA   0  -7.358  -3.019  -0.562
    5    H13  QUA   0           H13      QUA   0  -3.256  -2.549  -4.888
    6    H15  QUA   0           H15      QUA   0  -1.242  -2.371  -5.765
    7    HC5  QUA   0           HC5      QUA   0  -5.087  -3.000  -4.052
    8   H141  QUA   0          H141      QUA   0  -3.330  -4.830  -4.087
    9   H142  QUA   0          H142      QUA   0  -1.604  -4.790  -3.727
   10   H143  QUA   0          H143      QUA   0  -2.159  -4.701  -5.399
   11    HC6  QUA   0           HC6      QUA   0  -7.065  -3.594  -2.949
   12    H    ILE   1           H        ILE   1  -5.040  -4.770  -0.485
   13    HA   ILE   1           HA       ILE   1  -6.851  -3.962   1.448
   14    HB   ILE   1           HB       ILE   1  -7.354  -6.258   2.319
   15   HG12  ILE   1          HG12      ILE   1  -6.648  -7.118  -0.498
   16   HG13  ILE   1          HG13      ILE   1  -5.658  -7.443   0.920
   17   HG21  ILE   1          HG21      ILE   1  -9.015  -4.832   1.165
   18   HG22  ILE   1          HG22      ILE   1  -9.322  -6.556   0.963
   19   HG23  ILE   1          HG23      ILE   1  -8.600  -5.630  -0.352
   20   HD11  ILE   1          HD11      ILE   1  -6.904  -9.403   0.402
   21   HD12  ILE   1          HD12      ILE   1  -8.414  -8.495   0.344
   22   HD13  ILE   1          HD13      ILE   1  -7.573  -8.707   1.879
   23    H    ALA   2           H        ALA   2  -4.004  -5.339   0.268
   24    HA   ALA   2           HA       ALA   2  -2.536  -4.813   2.632
   25    HB1  ALA   2           HB1      ALA   2  -2.963  -7.730   2.016
   26    HB2  ALA   2           HB2      ALA   2  -3.742  -6.854   3.333
   27    HB3  ALA   2           HB3      ALA   2  -1.988  -7.052   3.322
   28    H    DHA   3           H        DHA   3  -0.557  -4.400   2.043
   29    HB1  DHA   3           HB1      DHA   3   0.067  -5.824  -1.319
   30    HB2  DHA   3           HB2      DHA   3   1.693  -4.920  -1.450
   31    H    ALA   4           H        ALA   4   2.896  -3.921  -0.591
   32    HA   ALA   4           HA       ALA   4   3.076  -1.794   1.429
   33    HB1  ALA   4           HB1      ALA   4   5.455  -2.209   1.715
   34    HB2  ALA   4           HB2      ALA   4   5.367  -3.570   0.593
   35    HB3  ALA   4           HB3      ALA   4   4.519  -3.645   2.140
   36    H    SER   5           H        SER   5   3.209   0.118   0.448
   37    HB2  SER   5           HB2      SER   5   5.348  -0.231  -2.644
   38    HB3  SER   5           HB3      SER   5   5.195   1.497  -2.944
   39    HB   BB9   6           HB       BB9   6   1.112  -1.214  -5.308
   40    H    THR   7           H        THR   7  -0.535   1.803  -2.342
   41    HA   THR   7           HA       THR   7  -2.829   1.825  -4.177
   42    HB   THR   7           HB       THR   7  -3.402   0.256  -2.391
   43    HG1  THR   7           HG1      THR   7  -5.367   1.104  -2.151
   44   HG21  THR   7          HG21      THR   7  -1.883   1.289  -0.669
   45   HG22  THR   7          HG22      THR   7  -3.490   0.864  -0.084
   46   HG23  THR   7          HG23      THR   7  -3.102   2.545  -0.448
   47    H    DBU   8           H1       DBU   8  -4.375   3.592  -3.533
   48    HB   DBU   8           HB1      DBU   8  -3.572   7.557  -3.567
   49    HG1  DBU   8           HG1      DBU   8  -2.854   5.606  -5.661
   50    HG2  DBU   8           HG2      DBU   8  -1.495   5.701  -4.540
   51    HG3  DBU   8           HG3      DBU   8  -2.044   7.149  -5.383
   52    HA   DCY   9           HA       DCY   9  -7.243   5.615  -0.506
   53    HB2  DCY   9           HB2      DCY   9  -6.720   7.735   0.266
   54    HB3  DCY   9           HB3      DCY   9  -5.052   7.279   0.687
   55    H    TS9  10           HN1      TS9  10  -5.935   3.176   0.477
   56    HA   TS9  10           HA       TS9  10  -6.995   3.474   3.132
   57    HG3  TS9  10           HG3      TS9  10  -5.067   0.326   2.356
   58   HG21  TS9  10          HG21      TS9  10  -7.802   1.312   4.111
   59   HG22  TS9  10          HG22      TS9  10  -6.100   0.894   4.309
   60   HG23  TS9  10          HG23      TS9  10  -7.189  -0.217   3.485
   61    HG1  TS9  10           HG1      TS9  10  -7.621   1.869   0.437
   62    HD2  TS9  10           HD2      TS9  10  -9.058   2.108   2.885
   63   HD11  TS9  10          HD11      TS9  10  -7.843  -0.619   1.067
   64   HD12  TS9  10          HD12      TS9  10  -9.233   0.195   0.349
   65   HD13  TS9  10          HD13      TS9  10  -9.176  -0.086   2.090
   66    HB   BB9  11           HB       BB9  11  -2.639   3.877   5.890
   67    H    THR  12           H        THR  12  -1.933   1.442   2.103
   68    HA   THR  12           HA       THR  12   0.757   1.330   3.294
   69    HB   THR  12           HB       THR  12   1.125  -0.653   1.751
   70   HG21  THR  12          HG21      THR  12  -0.717  -0.612   4.098
   71   HG22  THR  12          HG22      THR  12   0.931  -1.229   3.963
   72   HG23  THR  12          HG23      THR  12  -0.408  -2.125   3.245
   73    HB   BB9  13           HB       BB9  13   1.253   4.120  -1.378
   74    HC   BB9  13           HC       BB9  13   3.511   2.846  -1.882
   75    HB2  MH6  14           HB2      MH6  14   6.364   0.080  -0.585
   76    HB3  MH6  14           HB3      MH6  14   7.054   1.367  -1.565
   77    HB   BB9  15           HB       BB9  15   8.043   4.033   3.674
   78    H    DHA  16           H        DHA  16   9.868   1.114   0.760
   79    HB1  DHA  16           HB1      DHA  16  12.419   1.719   3.374
   80    HB2  DHA  16           HB2      DHA  16  13.685   0.705   2.450
   81    H    DHA  17           HN       DHA  17  14.024  -0.183   1.000
   82    HB1  DHA  17           HB1      DHA  17  12.144  -1.490  -1.906
   83    HB2  DHA  17           HB2      DHA  17  13.668  -2.329  -2.583
   84    HN1  NH2  18           HT1      DHA  17  16.881  -2.486  -1.525
   85    HN2  NH2  18           HT2      DHA  17  15.401  -2.644  -2.362
  Start of MODEL   20
    1    HC3  QUA   0           HC3      QUA   0  -0.563  -1.943  -2.470
    2    HC8  QUA   0           HC8      QUA   0  -5.220  -2.457   0.871
    3    H16  QUA   0           H16      QUA   0  -5.976  -0.623  -1.156
    4   HC71  QUA   0          HC71      QUA   0  -7.309  -3.110  -0.506
    5    H13  QUA   0           H13      QUA   0  -3.244  -2.524  -4.852
    6    H15  QUA   0           H15      QUA   0  -0.952  -2.759  -5.578
    7    HC5  QUA   0           HC5      QUA   0  -5.061  -3.031  -4.007
    8   H141  QUA   0          H141      QUA   0  -3.265  -4.818  -4.040
    9   H142  QUA   0          H142      QUA   0  -1.526  -4.748  -3.752
   10   H143  QUA   0          H143      QUA   0  -2.152  -4.657  -5.398
   11    HC6  QUA   0           HC6      QUA   0  -7.021  -3.671  -2.897
   12    H    ILE   1           H        ILE   1  -4.969  -4.826  -0.427
   13    HA   ILE   1           HA       ILE   1  -6.782  -4.046   1.495
   14    HB   ILE   1           HB       ILE   1  -7.346  -6.360   2.312
   15   HG12  ILE   1          HG12      ILE   1  -6.685  -7.126  -0.544
   16   HG13  ILE   1          HG13      ILE   1  -5.713  -7.556   0.858
   17   HG21  ILE   1          HG21      ILE   1  -8.602  -5.612  -0.324
   18   HG22  ILE   1          HG22      ILE   1  -8.952  -4.815   1.209
   19   HG23  ILE   1          HG23      ILE   1  -9.344  -6.520   0.994
   20   HD11  ILE   1          HD11      ILE   1  -7.020  -9.444   0.291
   21   HD12  ILE   1          HD12      ILE   1  -8.493  -8.480   0.195
   22   HD13  ILE   1          HD13      ILE   1  -7.721  -8.756   1.756
   23    H    ALA   2           H        ALA   2  -3.941  -5.333   0.311
   24    HA   ALA   2           HA       ALA   2  -2.487  -4.964   2.698
   25    HB1  ALA   2           HB1      ALA   2  -2.945  -7.848   1.957
   26    HB2  ALA   2           HB2      ALA   2  -3.711  -7.024   3.313
   27    HB3  ALA   2           HB3      ALA   2  -1.959  -7.240   3.289
   28    H    DHA   3           H        DHA   3  -0.563  -4.426   2.035
   29    HB1  DHA   3           HB1      DHA   3   0.005  -5.763  -1.373
   30    HB2  DHA   3           HB2      DHA   3   1.619  -4.838  -1.517
   31    H    ALA   4           H        ALA   4   2.815  -3.850  -0.682
   32    HA   ALA   4           HA       ALA   4   3.087  -1.806   1.405
   33    HB1  ALA   4           HB1      ALA   4   4.501  -3.707   2.047
   34    HB2  ALA   4           HB2      ALA   4   5.463  -2.284   1.644
   35    HB3  ALA   4           HB3      ALA   4   5.327  -3.612   0.491
   36    H    SER   5           H        SER   5   3.206   0.119   0.442
   37    HB2  SER   5           HB2      SER   5   5.343  -0.188  -2.660
   38    HB3  SER   5           HB3      SER   5   5.198   1.547  -2.927
   39    HB   BB9   6           HB       BB9   6   1.124  -1.129  -5.335
   40    H    THR   7           H        THR   7  -0.532   1.892  -2.375
   41    HA   THR   7           HA       THR   7  -2.848   1.815  -4.182
   42    HB   THR   7           HB       THR   7  -3.385   0.297  -2.362
   43    HG1  THR   7           HG1      THR   7  -5.287   1.384  -1.650
   44   HG21  THR   7          HG21      THR   7  -3.002   2.612  -0.463
   45   HG22  THR   7          HG22      THR   7  -1.811   1.333  -0.702
   46   HG23  THR   7          HG23      THR   7  -3.406   0.943  -0.058
   47    H    DBU   8           H1       DBU   8  -4.446   3.544  -3.536
   48    HB   DBU   8           HB1      DBU   8  -3.791   7.529  -3.768
   49    HG1  DBU   8           HG1      DBU   8  -2.354   7.090  -5.650
   50    HG2  DBU   8           HG2      DBU   8  -3.065   5.483  -5.781
   51    HG3  DBU   8           HG3      DBU   8  -1.667   5.745  -4.739
   52    HA   DCY   9           HA       DCY   9  -7.291   5.651  -0.528
   53    HB2  DCY   9           HB2      DCY   9  -6.734   7.773   0.222
   54    HB3  DCY   9           HB3      DCY   9  -5.052   7.315   0.581
   55    H    TS9  10           HN1      TS9  10  -5.860   3.227   0.470
   56    HA   TS9  10           HA       TS9  10  -6.990   3.556   3.107
   57    HG3  TS9  10           HG3      TS9  10  -4.915   0.742   2.209
   58   HG21  TS9  10          HG21      TS9  10  -7.749   1.424   4.160
   59   HG22  TS9  10          HG22      TS9  10  -6.075   0.877   4.240
   60   HG23  TS9  10          HG23      TS9  10  -7.293  -0.129   3.461
   61    HG1  TS9  10           HG1      TS9  10  -7.738   2.032   0.477
   62    HD2  TS9  10           HD2      TS9  10  -9.673   2.626   1.565
   63   HD11  TS9  10          HD11      TS9  10  -9.426   0.386   0.435
   64   HD12  TS9  10          HD12      TS9  10  -9.154  -0.049   2.121
   65   HD13  TS9  10          HD13      TS9  10  -7.953  -0.461   0.900
   66    HB   BB9  11           HB       BB9  11  -2.669   3.837   5.927
   67    H    THR  12           H        THR  12  -1.926   1.462   2.108
   68    HA   THR  12           HA       THR  12   0.757   1.355   3.320
   69    HB   THR  12           HB       THR  12   1.146  -0.628   1.776
   70   HG21  THR  12          HG21      THR  12  -0.343  -2.125   3.268
   71   HG22  THR  12          HG22      THR  12  -0.713  -0.621   4.116
   72   HG23  THR  12          HG23      THR  12   0.956  -1.187   3.999
   73    HB   BB9  13           HB       BB9  13   1.252   4.132  -1.358
   74    HC   BB9  13           HC       BB9  13   3.529   2.884  -1.840
   75    HB2  MH6  14           HB2      MH6  14   6.363   0.077  -0.600
   76    HB3  MH6  14           HB3      MH6  14   7.057   1.380  -1.553
   77    HB   BB9  15           HB       BB9  15   8.101   3.889   3.745
   78    H    DHA  16           H        DHA  16   9.824   0.995   0.755
   79    HB1  DHA  16           HB1      DHA  16  12.552   1.724   3.154
   80    HB2  DHA  16           HB2      DHA  16  13.741   0.634   2.213
   81    H    DHA  17           HN       DHA  17  13.940  -0.424   0.847
   82    HB1  DHA  17           HB1      DHA  17  11.947  -1.545  -2.068
   83    HB2  DHA  17           HB2      DHA  17  13.369  -2.569  -2.713
   84    HN1  NH2  18           HT1      DHA  17  16.507  -3.146  -1.572
   85    HN2  NH2  18           HT2      DHA  17  15.044  -3.106  -2.451