*HEADER    TOXIN                                   08-DEC-99   1DL0              
*TITLE     SOLUTION STRUCTURE OF THE INSECTICIDAL NEUROTOXIN J-                  
*TITLE    2 ATRACOTOXIN-HV1C                                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: J-ATRACOTOXIN-HV1C;                                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN THE                 
*SOURCE   4 SPIDER, HADRONYCHE VERSUTA. THE PEPTIDE WAS CHEMICALLY               
*SOURCE   5 SYNTHESIZED FOR NMR STUDIES USING STANDARD T-BOC CHEMISTRY           
*SOURCE   6 AND OXIDIZED/FOLDED IN A GLUTATHIONE REDOX BUFFER.                   
*KEYWDS    NEUROTOXIN, ATRACOTOXIN, INSECTICIDAL, CYSTINE KNOT,                  
*KEYWDS   2 VICINAL DISULFIDE                                                    
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    X.H.WANG, G.F.KING                                                    
*REVDAT   1   15-SEP-00 1DL0    0                                                





!! Distance restraints
!
! range |i-j| =     0
assign (resid   2 and name HN    )(resid   2 and name HB    )  0.00  0.00  3.79
assign (resid   2 and name HN    )(resid   2 and name HG1*  )  0.00  0.00  6.39
assign (resid   2 and name HA    )(resid   2 and name HG1*  )  0.00  0.00  3.94
assign (resid   3 and name HN    )(resid   3 and name HB2   )  0.00  0.00  3.61
assign (resid   3 and name HN    )(resid   3 and name HB1   )  0.00  0.00  3.24
assign (resid   3 and name HA    )(resid   3 and name HB2   )  0.00  0.00  2.62
assign (resid   3 and name HA    )(resid   3 and name HB1   )  0.00  0.00  2.71
assign (resid   4 and name HN    )(resid   4 and name HB    )  0.00  0.00  2.65
assign (resid   5 and name HN    )(resid   5 and name HA2   )  0.00  0.00  2.93
assign (resid   5 and name HN    )(resid   5 and name HA1   )  0.00  0.00  2.93
assign (resid   5 and name HN    )(resid   5 and name HA*   )  0.00  0.00  2.65
assign (resid   6 and name HN    )(resid   6 and name HB*   )  0.00  0.00  3.52
assign (resid   6 and name HB*   )(resid   6 and name HN    )  0.00  0.00  5.50
assign (resid   7 and name HN    )(resid   7 and name HA    )  0.00  0.00  2.59
assign (resid   7 and name HN    )(resid   7 and name HB2   )  0.00  0.00  4.03
assign (resid   7 and name HN    )(resid   7 and name HB1   )  0.00  0.00  4.57
assign (resid   7 and name HA    )(resid   7 and name HB2   )  0.00  0.00  2.93
assign (resid   7 and name HA    )(resid   7 and name HB1   )  0.00  0.00  2.80
assign (resid   8 and name HN    )(resid   8 and name HB2   )  0.00  0.00  3.36
assign (resid   8 and name HN    )(resid   8 and name HB1   )  0.00  0.00  3.36
assign (resid   8 and name HN    )(resid   8 and name HB*   )  0.00  0.00  2.92
assign (resid   8 and name HN    )(resid   8 and name HG*   )  0.00  0.00  5.00
assign (resid   8 and name HN    )(resid   8 and name HD*   )  0.00  0.00  6.39
assign (resid   8 and name HA    )(resid   8 and name HD*   )  0.00  0.00  4.56
assign (resid   8 and name HB*   )(resid   8 and name HE    )  0.00  0.00  6.39
assign (resid  10 and name HN    )(resid  10 and name HB2   )  0.00  0.00  3.02
assign (resid  10 and name HN    )(resid  10 and name HB1   )  0.00  0.00  3.83
assign (resid  10 and name HA    )(resid  10 and name HB1   )  0.00  0.00  2.74
assign (resid  13 and name HN    )(resid  13 and name HB2   )  0.00  0.00  3.80
assign (resid  13 and name HN    )(resid  13 and name HB1   )  0.00  0.00  2.80
assign (resid  13 and name HA    )(resid  13 and name HB2   )  0.00  0.00  2.62
assign (resid  13 and name HA    )(resid  13 and name HB1   )  0.00  0.00  2.59
assign (resid  14 and name HN    )(resid  14 and name HB2   )  0.00  0.00  3.14
assign (resid  14 and name HN    )(resid  14 and name HB1   )  0.00  0.00  4.04
assign (resid  14 and name HA    )(resid  14 and name HB2   )  0.00  0.00  2.96
assign (resid  14 and name HA    )(resid  14 and name HB1   )  0.00  0.00  2.80
assign (resid  16 and name HN    )(resid  16 and name HB2   )  0.00  0.00  4.05
assign (resid  16 and name HN    )(resid  16 and name HB1   )  0.00  0.00  4.67
assign (resid  16 and name HA    )(resid  16 and name HB2   )  0.00  0.00  2.99
assign (resid  16 and name HA    )(resid  16 and name HB1   )  0.00  0.00  2.77
assign (resid  17 and name HN    )(resid  17 and name HB2   )  0.00  0.00  2.77
assign (resid  17 and name HN    )(resid  17 and name HB1   )  0.00  0.00  3.48
assign (resid  17 and name HA    )(resid  17 and name HB1   )  0.00  0.00  2.96
assign (resid  20 and name HN    )(resid  20 and name HB    )  0.00  0.00  3.92
assign (resid  20 and name HA    )(resid  20 and name HB    )  0.00  0.00  2.49
assign (resid  21 and name HN    )(resid  21 and name HB2   )  0.00  0.00  3.83
assign (resid  21 and name HN    )(resid  21 and name HB1   )  0.00  0.00  3.83
assign (resid  21 and name HN    )(resid  21 and name HB*   )  0.00  0.00  3.56
assign (resid  21 and name HA    )(resid  21 and name HB2   )  0.00  0.00  2.93
assign (resid  21 and name HA    )(resid  21 and name HB1   )  0.00  0.00  2.93
assign (resid  21 and name HA    )(resid  21 and name HB*   )  0.00  0.00  2.71
assign (resid  22 and name HN    )(resid  22 and name HA    )  0.00  0.00  3.36
assign (resid  22 and name HN    )(resid  22 and name HB2   )  0.00  0.00  2.77
assign (resid  22 and name HN    )(resid  22 and name HB1   )  0.00  0.00  2.83
assign (resid  22 and name HA    )(resid  22 and name HB2   )  0.00  0.00  3.27
assign (resid  23 and name HN    )(resid  23 and name HA    )  0.00  0.00  4.62
assign (resid  23 and name HN    )(resid  23 and name HG2   )  0.00  0.00  5.50
assign (resid  23 and name HN    )(resid  23 and name HG1   )  0.00  0.00  5.50
assign (resid  23 and name HN    )(resid  23 and name HG*   )  0.00  0.00  5.24
assign (resid  23 and name HB*   )(resid  23 and name HE*   )  0.00  0.00  7.28
assign (resid  25 and name HN    )(resid  25 and name HA    )  0.00  0.00  2.80
assign (resid  25 and name HN    )(resid  25 and name HB2   )  0.00  0.00  3.45
assign (resid  25 and name HN    )(resid  25 and name HB1   )  0.00  0.00  3.45
assign (resid  25 and name HN    )(resid  25 and name HB*   )  0.00  0.00  3.27
assign (resid  25 and name HN    )(resid  25 and name HG*   )  0.00  0.00  6.23
assign (resid  26 and name HN    )(resid  26 and name HB2   )  0.00  0.00  3.14
assign (resid  26 and name HN    )(resid  26 and name HB1   )  0.00  0.00  3.14
assign (resid  26 and name HN    )(resid  26 and name HB*   )  0.00  0.00  2.87
assign (resid  27 and name HN    )(resid  27 and name HA    )  0.00  0.00  2.93
assign (resid  27 and name HN    )(resid  27 and name HB2   )  0.00  0.00  3.58
assign (resid  27 and name HN    )(resid  27 and name HB1   )  0.00  0.00  3.30
assign (resid  27 and name HN    )(resid  27 and name HD2*  )  0.00  0.00  5.91
assign (resid  27 and name HA    )(resid  27 and name HB2   )  0.00  0.00  2.71
assign (resid  27 and name HA    )(resid  27 and name HB1   )  0.00  0.00  2.74
assign (resid  29 and name HN    )(resid  29 and name HB    )  0.00  0.00  2.80
assign (resid  30 and name HN    )(resid  30 and name HB2   )  0.00  0.00  2.90
assign (resid  30 and name HN    )(resid  30 and name HB1   )  0.00  0.00  3.92
assign (resid  30 and name HA    )(resid  30 and name HB2   )  0.00  0.00  2.99
assign (resid  30 and name HA    )(resid  30 and name HB1   )  0.00  0.00  2.77
assign (resid  31 and name HN    )(resid  31 and name HB2   )  0.00  0.00  3.08
assign (resid  31 and name HN    )(resid  31 and name HB1   )  0.00  0.00  3.73
assign (resid  31 and name HA    )(resid  31 and name HB1   )  0.00  0.00  2.83
assign (resid  32 and name HN    )(resid  32 and name HB2   )  0.00  0.00  4.11
assign (resid  32 and name HN    )(resid  32 and name HB1   )  0.00  0.00  4.89
assign (resid  32 and name HA    )(resid  32 and name HB2   )  0.00  0.00  2.87
assign (resid  32 and name HA    )(resid  32 and name HB1   )  0.00  0.00  2.83
assign (resid  33 and name HN    )(resid  33 and name HG*   )  0.00  0.00  4.72
assign (resid  33 and name HN    )(resid  33 and name HB*   )  0.00  0.00  5.20
assign (resid  33 and name HA    )(resid  33 and name HD2   )  0.00  0.00  2.87
assign (resid  33 and name HA    )(resid  33 and name HD1   )  0.00  0.00  2.87
assign (resid  33 and name HB*   )(resid  33 and name HE    )  0.00  0.00  6.39
assign (resid  34 and name HN    )(resid  34 and name HG2   )  0.00  0.00  4.60
assign (resid  34 and name HN    )(resid  34 and name HG1   )  0.00  0.00  4.60
assign (resid  34 and name HN    )(resid  34 and name HG*   )  0.00  0.00  4.45
assign (resid  34 and name HN    )(resid  34 and name HD*   )  0.00  0.00  4.65
assign (resid  34 and name HA    )(resid  34 and name HG2   )  0.00  0.00  4.23
assign (resid  34 and name HA    )(resid  34 and name HG1   )  0.00  0.00  4.23
assign (resid  34 and name HA    )(resid  34 and name HG*   )  0.00  0.00  3.79
assign (resid  35 and name HN    )(resid  35 and name HB1   )  0.00  0.00  4.26
assign (resid  35 and name HA    )(resid  35 and name HB1   )  0.00  0.00  3.50
assign (resid  36 and name HN    )(resid  36 and name HB2   )  0.00  0.00  3.30
assign (resid  36 and name HN    )(resid  36 and name HB1   )  0.00  0.00  4.01
! total in this range:    102
!
! range |i-j| =     1
assign (resid   1 and name HA    )(resid   2 and name HN    )  0.00  0.00  3.48
assign (resid   1 and name HB*   )(resid   2 and name HA    )  0.00  0.00  6.53
assign (resid   2 and name HA    )(resid   3 and name HN    )  0.00  0.00  2.52
assign (resid   2 and name HB    )(resid   3 and name HN    )  0.00  0.00  4.00
assign (resid   2 and name HG2*  )(resid   3 and name HN    )  0.00  0.00  5.38
assign (resid   2 and name HG2*  )(resid   3 and name HA    )  0.00  0.00  6.53
assign (resid   2 and name HG2*  )(resid   3 and name HB1   )  0.00  0.00  6.53
assign (resid   3 and name HN    )(resid   4 and name HN    )  0.00  0.00  4.85
assign (resid   3 and name HA    )(resid   4 and name HN    )  0.00  0.00  2.59
assign (resid   3 and name HB2   )(resid   4 and name HN    )  0.00  0.00  2.99
assign (resid   3 and name HB1   )(resid   4 and name HN    )  0.00  0.00  3.76
assign (resid   4 and name HB    )(resid   5 and name HN    )  0.00  0.00  2.49
assign (resid   4 and name HG2*  )(resid   5 and name HN    )  0.00  0.00  4.70
assign (resid   5 and name HN    )(resid   6 and name HN    )  0.00  0.00  4.26
assign (resid   5 and name HA2   )(resid   6 and name HN    )  0.00  0.00  2.68
assign (resid   5 and name HA1   )(resid   6 and name HN    )  0.00  0.00  3.18
assign (resid   5 and name HA*   )(resid   6 and name HN    )  0.00  0.00  2.45
assign (resid   5 and name HA*   )(resid   6 and name HB*   )  0.00  0.00  7.42
assign (resid   6 and name HN    )(resid   7 and name HN    )  0.00  0.00  4.64
assign (resid   6 and name HA    )(resid   7 and name HN    )  0.00  0.00  2.40
assign (resid   6 and name HB*   )(resid   7 and name HB2   )  0.00  0.00  5.66
assign (resid   6 and name HB*   )(resid   7 and name HB1   )  0.00  0.00  5.69
assign (resid   7 and name HN    )(resid   8 and name HN    )  0.00  0.00  2.93
assign (resid   7 and name HA    )(resid   8 and name HN    )  0.00  0.00  3.36
assign (resid   7 and name HB2   )(resid   8 and name HN    )  0.00  0.00  4.33
assign (resid   7 and name HB1   )(resid   8 and name HN    )  0.00  0.00  5.02
assign (resid   8 and name HA    )(resid   9 and name HG*   )  0.00  0.00  5.81
assign (resid   8 and name HA    )(resid   9 and name HD2   )  0.00  0.00  2.68
assign (resid   8 and name HA    )(resid   9 and name HD1   )  0.00  0.00  2.68
assign (resid   8 and name HA    )(resid   9 and name HD*   )  0.00  0.00  2.40
assign (resid   8 and name HB2   )(resid   9 and name HD2   )  0.00  0.00  5.50
assign (resid   8 and name HB2   )(resid   9 and name HD1   )  0.00  0.00  5.50
assign (resid   8 and name HB1   )(resid   9 and name HD2   )  0.00  0.00  5.50
assign (resid   8 and name HB1   )(resid   9 and name HD1   )  0.00  0.00  5.50
assign (resid   8 and name HB*   )(resid   9 and name HD*   )  0.00  0.00  4.13
assign (resid   8 and name HG*   )(resid   9 and name HD2   )  0.00  0.00  6.39
assign (resid   8 and name HG*   )(resid   9 and name HD1   )  0.00  0.00  6.39
assign (resid   8 and name HD*   )(resid   9 and name HD*   )  0.00  0.00  7.28
assign (resid   9 and name HA    )(resid  10 and name HN    )  0.00  0.00  2.52
assign (resid  10 and name HA    )(resid  11 and name HN    )  0.00  0.00  2.52
assign (resid  10 and name HA    )(resid  11 and name HB*   )  0.00  0.00  6.53
assign (resid  10 and name HB2   )(resid  11 and name HN    )  0.00  0.00  3.52
assign (resid  10 and name HB1   )(resid  11 and name HN    )  0.00  0.00  3.24
assign (resid  11 and name HA    )(resid  12 and name HN    )  0.00  0.00  2.40
assign (resid  12 and name HN    )(resid  13 and name HN    )  0.00  0.00  3.24
assign (resid  13 and name HN    )(resid  14 and name HN    )  0.00  0.00  3.52
assign (resid  13 and name HA    )(resid  14 and name HA    )  0.00  0.00  4.50
assign (resid  13 and name HB2   )(resid  14 and name HA    )  0.00  0.00  5.50
assign (resid  13 and name HB1   )(resid  14 and name HN    )  0.00  0.00  4.48
assign (resid  14 and name HN    )(resid  15 and name HD*   )  0.00  0.00  6.39
assign (resid  14 and name HA    )(resid  15 and name HA    )  0.00  0.00  4.42
assign (resid  14 and name HA    )(resid  15 and name HG2   )  0.00  0.00  5.50
assign (resid  14 and name HA    )(resid  15 and name HG1   )  0.00  0.00  5.50
assign (resid  14 and name HA    )(resid  15 and name HG*   )  0.00  0.00  4.96
assign (resid  14 and name HA    )(resid  15 and name HD*   )  0.00  0.00  3.60
assign (resid  14 and name HB2   )(resid  15 and name HD*   )  0.00  0.00  6.39
assign (resid  14 and name HB1   )(resid  15 and name HD*   )  0.00  0.00  5.43
assign (resid  15 and name HA    )(resid  16 and name HN    )  0.00  0.00  2.46
assign (resid  15 and name HG2   )(resid  16 and name HN    )  0.00  0.00  5.50
assign (resid  15 and name HG1   )(resid  16 and name HN    )  0.00  0.00  5.50
assign (resid  15 and name HG*   )(resid  16 and name HN    )  0.00  0.00  4.72
assign (resid  16 and name HA    )(resid  17 and name HN    )  0.00  0.00  2.46
assign (resid  16 and name HA    )(resid  17 and name HA    )  0.00  0.00  5.04
assign (resid  16 and name HB2   )(resid  17 and name HN    )  0.00  0.00  3.89
assign (resid  16 and name HB1   )(resid  17 and name HN    )  0.00  0.00  3.30
assign (resid  17 and name HN    )(resid  18 and name HD*   )  0.00  0.00  6.30
assign (resid  17 and name HA    )(resid  18 and name HG*   )  0.00  0.00  5.65
assign (resid  17 and name HA    )(resid  18 and name HD2   )  0.00  0.00  2.62
assign (resid  17 and name HA    )(resid  18 and name HD1   )  0.00  0.00  2.62
assign (resid  17 and name HB2   )(resid  18 and name HD2   )  0.00  0.00  4.48
assign (resid  17 and name HB2   )(resid  18 and name HD1   )  0.00  0.00  4.48
assign (resid  17 and name HB2   )(resid  18 and name HD*   )  0.00  0.00  3.90
assign (resid  17 and name HB1   )(resid  18 and name HD2   )  0.00  0.00  3.61
assign (resid  17 and name HB1   )(resid  18 and name HD1   )  0.00  0.00  3.61
assign (resid  17 and name HB1   )(resid  18 and name HD*   )  0.00  0.00  3.08
assign (resid  18 and name HA    )(resid  19 and name HN    )  0.00  0.00  2.49
assign (resid  18 and name HB1   )(resid  19 and name HN    )  0.00  0.00  4.33
assign (resid  19 and name HN    )(resid  20 and name HN    )  0.00  0.00  2.83
assign (resid  19 and name HA2   )(resid  20 and name HN    )  0.00  0.00  3.48
assign (resid  19 and name HA1   )(resid  20 and name HN    )  0.00  0.00  3.48
assign (resid  19 and name HA*   )(resid  20 and name HA    )  0.00  0.00  5.12
assign (resid  20 and name HN    )(resid  21 and name HN    )  0.00  0.00  4.72
assign (resid  20 and name HA    )(resid  21 and name HN    )  0.00  0.00  2.62
assign (resid  20 and name HB    )(resid  21 and name HN    )  0.00  0.00  2.77
assign (resid  20 and name HG2*  )(resid  21 and name HN    )  0.00  0.00  5.44
assign (resid  21 and name HN    )(resid  22 and name HN    )  0.00  0.00  4.76
assign (resid  21 and name HA    )(resid  22 and name HN    )  0.00  0.00  2.56
assign (resid  21 and name HA    )(resid  22 and name HB2   )  0.00  0.00  6.00
assign (resid  21 and name HB2   )(resid  22 and name HN    )  0.00  0.00  3.36
assign (resid  21 and name HB1   )(resid  22 and name HN    )  0.00  0.00  3.36
assign (resid  22 and name HN    )(resid  23 and name HN    )  0.00  0.00  4.45
assign (resid  22 and name HA    )(resid  23 and name HN    )  0.00  0.00  2.46
assign (resid  22 and name HB2   )(resid  23 and name HN    )  0.00  0.00  4.14
assign (resid  22 and name HB1   )(resid  23 and name HN    )  0.00  0.00  4.82
assign (resid  23 and name HN    )(resid  24 and name HN    )  0.00  0.00  4.54
assign (resid  23 and name HA    )(resid  24 and name HN    )  0.00  0.00  2.62
assign (resid  23 and name HB*   )(resid  24 and name HN    )  0.00  0.00  4.50
assign (resid  23 and name HG*   )(resid  24 and name HN    )  0.00  0.00  6.39
assign (resid  24 and name HA    )(resid  25 and name HN    )  0.00  0.00  2.43
assign (resid  24 and name HB*   )(resid  25 and name HA    )  0.00  0.00  6.53
assign (resid  25 and name HN    )(resid  26 and name HN    )  0.00  0.00  4.29
assign (resid  25 and name HA    )(resid  26 and name HN    )  0.00  0.00  3.12
assign (resid  25 and name HA    )(resid  26 and name HB*   )  0.00  0.00  5.12
assign (resid  25 and name HB2   )(resid  26 and name HN    )  0.00  0.00  3.73
assign (resid  25 and name HB1   )(resid  26 and name HN    )  0.00  0.00  3.73
assign (resid  25 and name HB*   )(resid  26 and name HN    )  0.00  0.00  3.22
assign (resid  25 and name HG*   )(resid  26 and name HN    )  0.00  0.00  6.39
assign (resid  26 and name HN    )(resid  27 and name HN    )  0.00  0.00  3.58
assign (resid  26 and name HA    )(resid  27 and name HN    )  0.00  0.00  3.74
assign (resid  26 and name HB2   )(resid  27 and name HN    )  0.00  0.00  3.42
assign (resid  26 and name HB1   )(resid  27 and name HN    )  0.00  0.00  3.42
assign (resid  26 and name HB*   )(resid  27 and name HN    )  0.00  0.00  3.21
assign (resid  26 and name HB*   )(resid  27 and name HA    )  0.00  0.00  5.31
assign (resid  27 and name HN    )(resid  28 and name HN    )  0.00  0.00  3.52
assign (resid  27 and name HA    )(resid  28 and name HN    )  0.00  0.00  3.30
assign (resid  28 and name HN    )(resid  29 and name HN    )  0.00  0.00  2.93
assign (resid  28 and name HA2   )(resid  29 and name HN    )  0.00  0.00  3.45
assign (resid  28 and name HA1   )(resid  29 and name HN    )  0.00  0.00  3.45
assign (resid  29 and name HA    )(resid  30 and name HN    )  0.00  0.00  2.43
assign (resid  29 and name HA    )(resid  30 and name HA    )  0.00  0.00  4.29
assign (resid  29 and name HB    )(resid  30 and name HN    )  0.00  0.00  3.83
assign (resid  30 and name HA    )(resid  31 and name HN    )  0.00  0.00  2.52
assign (resid  30 and name HA    )(resid  31 and name HD*   )  0.00  0.00  7.59
assign (resid  30 and name HB2   )(resid  31 and name HN    )  0.00  0.00  4.01
assign (resid  30 and name HB1   )(resid  31 and name HN    )  0.00  0.00  3.33
assign (resid  31 and name HA    )(resid  32 and name HN    )  0.00  0.00  2.89
assign (resid  31 and name HB2   )(resid  32 and name HN    )  0.00  0.00  3.61
assign (resid  31 and name HB1   )(resid  32 and name HN    )  0.00  0.00  3.08
assign (resid  31 and name HD*   )(resid  32 and name HN    )  0.00  0.00  7.65
assign (resid  32 and name HN    )(resid  33 and name HN    )  0.00  0.00  4.76
assign (resid  32 and name HA    )(resid  33 and name HN    )  0.00  0.00  2.65
assign (resid  32 and name HB2   )(resid  33 and name HN    )  0.00  0.00  4.23
assign (resid  32 and name HB1   )(resid  33 and name HN    )  0.00  0.00  3.76
assign (resid  33 and name HA    )(resid  34 and name HN    )  0.00  0.00  2.56
assign (resid  33 and name HB*   )(resid  34 and name HN    )  0.00  0.00  4.47
assign (resid  33 and name HD2   )(resid  34 and name HN    )  0.00  0.00  4.88
assign (resid  33 and name HD1   )(resid  34 and name HN    )  0.00  0.00  4.88
assign (resid  33 and name HD*   )(resid  34 and name HN    )  0.00  0.00  4.70
assign (resid  34 and name HN    )(resid  35 and name HN    )  0.00  0.00  4.64
assign (resid  34 and name HA    )(resid  35 and name HN    )  0.00  0.00  2.46
assign (resid  34 and name HA    )(resid  35 and name HA    )  0.00  0.00  4.66
assign (resid  34 and name HG2   )(resid  35 and name HN    )  0.00  0.00  5.44
assign (resid  34 and name HG1   )(resid  35 and name HN    )  0.00  0.00  5.44
assign (resid  34 and name HD*   )(resid  35 and name HN    )  0.00  0.00  6.39
assign (resid  35 and name HA    )(resid  36 and name HN    )  0.00  0.00  2.71
assign (resid  35 and name HB2   )(resid  36 and name HN    )  0.00  0.00  3.89
assign (resid  35 and name HB1   )(resid  36 and name HN    )  0.00  0.00  3.55
! total in this range:    147
!
! range |i-j| =     2
assign (resid   6 and name HA    )(resid   8 and name HN    )  0.00  0.00  3.52
assign (resid  11 and name HB*   )(resid  13 and name HN    )  0.00  0.00  4.79
assign (resid  11 and name HB*   )(resid  13 and name HB2   )  0.00  0.00  6.53
assign (resid  12 and name HN    )(resid  14 and name HN    )  0.00  0.00  6.39
assign (resid  25 and name HB*   )(resid  27 and name HN    )  0.00  0.00  5.27
assign (resid  27 and name HD2*  )(resid  29 and name HB    )  0.00  0.00  5.91
assign (resid  29 and name HB    )(resid  31 and name HD*   )  0.00  0.00  6.04
assign (resid  31 and name HB2   )(resid  33 and name HD2   )  0.00  0.00  4.91
assign (resid  31 and name HB2   )(resid  33 and name HD1   )  0.00  0.00  4.91
assign (resid  31 and name HB2   )(resid  33 and name HD*   )  0.00  0.00  4.77
assign (resid  31 and name HB2   )(resid  33 and name HE    )  0.00  0.00  5.45
assign (resid  31 and name HB1   )(resid  33 and name HD2   )  0.00  0.00  4.63
assign (resid  31 and name HB1   )(resid  33 and name HD1   )  0.00  0.00  4.63
assign (resid  31 and name HB1   )(resid  33 and name HE    )  0.00  0.00  5.54
assign (resid  31 and name HD*   )(resid  33 and name HE    )  0.00  0.00  7.65
! hydrogen bond
assign (resid  28 and name HN    )(resid  26 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  28 and name N     )(resid  26 and name O     )  3.20  0.30  0.00
! total in this range:     15
!
! range |i-j| =     3
assign (resid   5 and name HN    )(resid   8 and name HB*   )  0.00  0.00  5.27
assign (resid   5 and name HN    )(resid   8 and name HG*   )  0.00  0.00  6.39
assign (resid   5 and name HN    )(resid   8 and name HD*   )  0.00  0.00  6.39
assign (resid  11 and name HB*   )(resid  14 and name HN    )  0.00  0.00  5.50
assign (resid  11 and name HB*   )(resid  14 and name HB2   )  0.00  0.00  5.50
assign (resid  11 and name HB*   )(resid  14 and name HB1   )  0.00  0.00  5.00
assign (resid  17 and name HN    )(resid  20 and name HG2*  )  0.00  0.00  6.53
! hydrogen bond
assign (resid   8 and name HN    )(resid   5 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid   8 and name N     )(resid   5 and name O     )  3.20  0.30  0.00
! hydrogen bond
assign (resid  14 and name HN    )(resid  11 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  14 and name N     )(resid  11 and name O     )  3.20  0.30  0.00
! hydrogen bond
assign (resid  17 and name HN    )(resid  20 and name OG1   )  2.70  0.20  0.00
! hydrogen bond
assign (resid  17 and name N     )(resid  20 and name OG1   )  3.20  0.30  0.00
! hydrogen bond
assign (resid  20 and name HN    )(resid  17 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  20 and name N     )(resid  17 and name O     )  3.20  0.30  0.00
! hydrogen bond
assign (resid  28 and name HN    )(resid  25 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  28 and name N     )(resid  25 and name O     )  3.20  0.30  0.00
! total in this range:     17
!
! range |i-j| =     4
assign (resid   4 and name HG2*  )(resid   8 and name HN    )  0.00  0.00  5.81
assign (resid  16 and name HB1   )(resid  20 and name HB    )  0.00  0.00  5.50
assign (resid  25 and name HN    )(resid  29 and name HN    )  0.00  0.00  4.32
assign (resid  27 and name HD2*  )(resid  31 and name HD*   )  0.00  0.00  8.52
! hydrogen bond
assign (resid  25 and name HN    )(resid  29 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  25 and name N     )(resid  29 and name O     )  3.20  0.30  0.00
! total in this range:      6
!
! range |i-j| =     5
assign (resid  16 and name HB2   )(resid  21 and name HA    )  0.00  0.00  4.61
assign (resid  16 and name HB1   )(resid  21 and name HA    )  0.00  0.00  6.38
assign (resid  25 and name HN    )(resid  30 and name HA    )  0.00  0.00  3.08
assign (resid  25 and name HB2   )(resid  30 and name HA    )  0.00  0.00  5.50
assign (resid  25 and name HB1   )(resid  30 and name HA    )  0.00  0.00  5.50
assign (resid  25 and name HB*   )(resid  30 and name HA    )  0.00  0.00  5.35
assign (resid  25 and name HG*   )(resid  30 and name HA    )  0.00  0.00  6.39
! total in this range:      7
!
! range |i-j| =     6
assign (resid  16 and name HN    )(resid  22 and name HB2   )  0.00  0.00  6.00
assign (resid  16 and name HB2   )(resid  22 and name HN    )  0.00  0.00  5.91
assign (resid  24 and name HN    )(resid  30 and name HA    )  0.00  0.00  4.63
assign (resid  24 and name HA    )(resid  30 and name HA    )  0.00  0.00  2.43
assign (resid  24 and name HA    )(resid  30 and name HB2   )  0.00  0.00  4.35
assign (resid  24 and name HA    )(resid  30 and name HB1   )  0.00  0.00  3.64
assign (resid  24 and name HB*   )(resid  30 and name HA    )  0.00  0.00  4.79
assign (resid  24 and name HB*   )(resid  30 and name HB2   )  0.00  0.00  6.53
assign (resid  24 and name HB*   )(resid  30 and name HB1   )  0.00  0.00  5.78
assign (resid  25 and name HN    )(resid  31 and name HD*   )  0.00  0.00  7.65
assign (resid  25 and name HB2   )(resid  31 and name HD*   )  0.00  0.00  7.52
assign (resid  25 and name HB1   )(resid  31 and name HD*   )  0.00  0.00  7.52
assign (resid  25 and name HB*   )(resid  31 and name HD*   )  0.00  0.00  7.12
! total in this range:     13
!
! range |i-j| =     7
assign (resid   4 and name HB    )(resid  11 and name HB*   )  0.00  0.00  6.40
assign (resid   4 and name HG2*  )(resid  11 and name HN    )  0.00  0.00  6.53
assign (resid  23 and name HB*   )(resid  30 and name HA    )  0.00  0.00  6.39
assign (resid  24 and name HA    )(resid  31 and name HN    )  0.00  0.00  3.61
! total in this range:      4
!
! range |i-j| =     8
assign (resid  23 and name HN    )(resid  31 and name HN    )  0.00  0.00  3.30
assign (resid  23 and name HB*   )(resid  31 and name HN    )  0.00  0.00  6.39
! hydrogen bond
assign (resid  23 and name HN    )(resid  31 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  23 and name N     )(resid  31 and name O     )  3.20  0.30  0.00
! hydrogen bond
assign (resid  31 and name HN    )(resid  23 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  31 and name N     )(resid  23 and name O     )  3.20  0.30  0.00
! total in this range:      6
!
! range |i-j| =     9
assign (resid  23 and name HN    )(resid  32 and name HA    )  0.00  0.00  3.48
! total in this range:      1
!
! range |i-j| =    10
assign (resid   4 and name HB    )(resid  14 and name HB2   )  0.00  0.00  5.50
assign (resid   4 and name HB    )(resid  14 and name HB1   )  0.00  0.00  5.50
assign (resid  22 and name HA    )(resid  32 and name HA    )  0.00  0.00  2.82
assign (resid  23 and name HG*   )(resid  33 and name HD1   )  0.00  0.00  4.54
! total in this range:      4
!
! range |i-j| =    11
assign (resid   3 and name HA    )(resid  14 and name HA    )  0.00  0.00  6.53
assign (resid   3 and name HA    )(resid  14 and name HB2   )  0.00  0.00  4.76
assign (resid   3 and name HA    )(resid  14 and name HB1   )  0.00  0.00  3.89
assign (resid   6 and name HN    )(resid  17 and name HB2   )  0.00  0.00  5.50
assign (resid  21 and name HN    )(resid  32 and name HA    )  0.00  0.00  4.14
assign (resid  21 and name HN    )(resid  32 and name HB1   )  0.00  0.00  5.50
assign (resid  22 and name HA    )(resid  33 and name HN    )  0.00  0.00  4.20
! total in this range:      7
!
! range |i-j| =    12
assign (resid   2 and name HG2*  )(resid  14 and name HA    )  0.00  0.00  6.53
assign (resid   2 and name HG2*  )(resid  14 and name HB2   )  0.00  0.00  6.53
assign (resid   2 and name HG2*  )(resid  14 and name HB1   )  0.00  0.00  6.03
assign (resid   3 and name HA    )(resid  15 and name HD*   )  0.00  0.00  5.37
assign (resid   4 and name HN    )(resid  16 and name HA    )  0.00  0.00  3.14
assign (resid   4 and name HB    )(resid  16 and name HN    )  0.00  0.00  5.50
assign (resid   4 and name HB    )(resid  16 and name HA    )  0.00  0.00  2.56
assign (resid   5 and name HA*   )(resid  17 and name HN    )  0.00  0.00  4.96
assign (resid   5 and name HA*   )(resid  17 and name HB2   )  0.00  0.00  5.65
assign (resid   5 and name HA*   )(resid  17 and name HB1   )  0.00  0.00  6.30
assign (resid  20 and name HA    )(resid  32 and name HB1   )  0.00  0.00  5.50
assign (resid  20 and name HB    )(resid  32 and name HB2   )  0.00  0.00  3.83
assign (resid  20 and name HB    )(resid  32 and name HB1   )  0.00  0.00  3.39
assign (resid  21 and name HN    )(resid  33 and name HN    )  0.00  0.00  2.93
! hydrogen bond
assign (resid  21 and name HN    )(resid  33 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  21 and name N     )(resid  33 and name O     )  3.20  0.30  0.00
! hydrogen bond
assign (resid  33 and name HN    )(resid  21 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  33 and name N     )(resid  21 and name O     )  3.20  0.30  0.00
! total in this range:     18
!
! range |i-j| =    13
assign (resid   1 and name HB*   )(resid  14 and name HA    )  0.00  0.00  6.53
assign (resid   2 and name HG2*  )(resid  15 and name HD*   )  0.00  0.00  7.42
assign (resid   4 and name HN    )(resid  17 and name HN    )  0.00  0.00  3.39
assign (resid   4 and name HN    )(resid  17 and name HA    )  0.00  0.00  4.42
assign (resid   4 and name HB    )(resid  17 and name HN    )  0.00  0.00  4.35
assign (resid   4 and name HG2*  )(resid  17 and name HN    )  0.00  0.00  6.53
assign (resid   7 and name HN    )(resid  20 and name HG2*  )  0.00  0.00  6.53
assign (resid  20 and name HA    )(resid  33 and name HN    )  0.00  0.00  4.14
assign (resid  20 and name HB    )(resid  33 and name HN    )  0.00  0.00  4.11
assign (resid  21 and name HN    )(resid  34 and name HA    )  0.00  0.00  3.64
! total in this range:     10
!
! range |i-j| =    14
assign (resid   1 and name HB*   )(resid  15 and name HD*   )  0.00  0.00  7.42
assign (resid   3 and name HB2   )(resid  17 and name HN    )  0.00  0.00  4.52
assign (resid   3 and name HB2   )(resid  17 and name HA    )  0.00  0.00  2.87
assign (resid   3 and name HB1   )(resid  17 and name HA    )  0.00  0.00  3.08
assign (resid   6 and name HN    )(resid  20 and name HG2*  )  0.00  0.00  5.04
assign (resid   6 and name HB*   )(resid  20 and name HA    )  0.00  0.00  6.53
assign (resid   6 and name HB*   )(resid  20 and name HB    )  0.00  0.00  6.53
assign (resid  20 and name HA    )(resid  34 and name HA    )  0.00  0.00  2.62
assign (resid  20 and name HB    )(resid  34 and name HA    )  0.00  0.00  3.86
assign (resid  20 and name HG2*  )(resid  34 and name HN    )  0.00  0.00  5.88
assign (resid  21 and name HN    )(resid  35 and name HN    )  0.00  0.00  4.51
! total in this range:     11
!
! range |i-j| =    15
assign (resid   3 and name HB2   )(resid  18 and name HD*   )  0.00  0.00  4.94
assign (resid   3 and name HB1   )(resid  18 and name HD*   )  0.00  0.00  5.50
assign (resid  17 and name HN    )(resid  32 and name HB1   )  0.00  0.00  5.50
assign (resid  20 and name HA    )(resid  35 and name HN    )  0.00  0.00  3.05
assign (resid  20 and name HA    )(resid  35 and name HA    )  0.00  0.00  4.60
assign (resid  20 and name HG2*  )(resid  35 and name HN    )  0.00  0.00  4.85
! total in this range:      6
!
! range |i-j| =    16
assign (resid  16 and name HA    )(resid  32 and name HB2   )  0.00  0.00  5.50
assign (resid  16 and name HA    )(resid  32 and name HB1   )  0.00  0.00  5.50
assign (resid  16 and name HB2   )(resid  32 and name HB2   )  0.00  0.00  5.22
assign (resid  16 and name HB2   )(resid  32 and name HB1   )  0.00  0.00  4.48
assign (resid  16 and name HB1   )(resid  32 and name HB2   )  0.00  0.00  4.72
assign (resid  16 and name HB1   )(resid  32 and name HB1   )  0.00  0.00  3.73
! hydrogen bond
assign (resid  35 and name HN    )(resid  19 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  35 and name N     )(resid  19 and name O     )  3.20  0.30  0.00
! total in this range:      8
!
! range |i-j| =    17
assign (resid   6 and name HB*   )(resid  23 and name HE*   )  0.00  0.00  7.42
! total in this range:      1
!
! range |i-j| =    20
assign (resid  10 and name HB2   )(resid  30 and name HB1   )  0.00  0.00  3.98
assign (resid  10 and name HB1   )(resid  30 and name HB1   )  0.00  0.00  5.38
! hydrogen bond
assign (resid  10 and name HN    )(resid  30 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  10 and name N     )(resid  30 and name O     )  3.20  0.30  0.00
! total in this range:      4
!
! range |i-j| =    21
assign (resid  10 and name HN    )(resid  31 and name HN    )  0.00  0.00  4.36
assign (resid  10 and name HN    )(resid  31 and name HA    )  0.00  0.00  2.71
assign (resid  10 and name HN    )(resid  31 and name HB1   )  0.00  0.00  5.50
assign (resid  10 and name HN    )(resid  31 and name HD*   )  0.00  0.00  7.65
! total in this range:      4
!
! range |i-j| =    22
assign (resid   9 and name HA    )(resid  31 and name HA    )  0.00  0.00  2.43
assign (resid   9 and name HA    )(resid  31 and name HB2   )  0.00  0.00  5.50
assign (resid   9 and name HA    )(resid  31 and name HB1   )  0.00  0.00  4.94
assign (resid   9 and name HA    )(resid  31 and name HD*   )  0.00  0.00  6.69
assign (resid   9 and name HB2   )(resid  31 and name HA    )  0.00  0.00  5.10
assign (resid   9 and name HB1   )(resid  31 and name HA    )  0.00  0.00  4.66
assign (resid   9 and name HB1   )(resid  31 and name HD*   )  0.00  0.00  7.65
assign (resid   9 and name HG*   )(resid  31 and name HD*   )  0.00  0.00  8.11
assign (resid   9 and name HD2   )(resid  31 and name HD*   )  0.00  0.00  7.28
assign (resid   9 and name HD1   )(resid  31 and name HD*   )  0.00  0.00  7.28
assign (resid   9 and name HD*   )(resid  31 and name HD*   )  0.00  0.00  6.74
assign (resid  10 and name HN    )(resid  32 and name HN    )  0.00  0.00  3.67
! total in this range:     12
!
! range |i-j| =    23
assign (resid   8 and name HN    )(resid  31 and name HD*   )  0.00  0.00  7.65
assign (resid   8 and name HB2   )(resid  31 and name HD*   )  0.00  0.00  7.65
assign (resid   8 and name HB1   )(resid  31 and name HD*   )  0.00  0.00  7.65
assign (resid   9 and name HA    )(resid  32 and name HN    )  0.00  0.00  3.42
! total in this range:      4
!
! range |i-j| =    24
assign (resid   7 and name HA    )(resid  31 and name HB2   )  0.00  0.00  5.50
assign (resid   7 and name HA    )(resid  31 and name HB1   )  0.00  0.00  4.32
assign (resid   8 and name HN    )(resid  32 and name HN    )  0.00  0.00  3.64
! hydrogen bond
!assign (resid  32 and name HN    )(resid   8 and name O     )  2.70  0.20  0.00
! hydrogen bond
!assign (resid  32 and name N     )(resid   8 and name O     )  3.20  0.30  0.00
! total in this range:      5
!
! range |i-j| =    25
assign (resid   7 and name HN    )(resid  32 and name HN    )  0.00  0.00  4.60
assign (resid   7 and name HA    )(resid  32 and name HN    )  0.00  0.00  5.41
! hydrogen bond
assign (resid   7 and name HN    )(resid  32 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid   7 and name N     )(resid  32 and name O     )  3.20  0.30  0.00
! total in this range:      4
!
! range |i-j| =    26
assign (resid   6 and name HA    )(resid  32 and name HB2   )  0.00  0.00  3.70
assign (resid   6 and name HA    )(resid  32 and name HB1   )  0.00  0.00  3.89
assign (resid   7 and name HN    )(resid  33 and name HA    )  0.00  0.00  3.39
assign (resid   7 and name HN    )(resid  33 and name HD*   )  0.00  0.00  6.26
assign (resid   7 and name HA    )(resid  33 and name HA    )  0.00  0.00  3.67
! total in this range:      5
!
! range |i-j| =    27
assign (resid   6 and name HB*   )(resid  33 and name HA    )  0.00  0.00  5.85
assign (resid   6 and name HB*   )(resid  33 and name HD*   )  0.00  0.00  7.42
assign (resid   7 and name HN    )(resid  34 and name HN    )  0.00  0.00  5.00
! total in this range:      3
!
! range |i-j| =    28
assign (resid   4 and name HG2*  )(resid  32 and name HN    )  0.00  0.00  6.53
assign (resid   6 and name HA    )(resid  34 and name HN    )  0.00  0.00  5.50
assign (resid   6 and name HA    )(resid  34 and name HD*   )  0.00  0.00  6.39
assign (resid   6 and name HB*   )(resid  34 and name HN    )  0.00  0.00  5.97
assign (resid   6 and name HB*   )(resid  34 and name HA    )  0.00  0.00  5.63
assign (resid   6 and name HB*   )(resid  34 and name HG*   )  0.00  0.00  6.12
assign (resid   6 and name HB*   )(resid  34 and name HD*   )  0.00  0.00  6.67
! total in this range:      7
!
! total restraints (including H-bonds): 431


!! Dihedral angle restraints
!
!!phi restraints: -100 +/- 80 (aN weaker than a(i-1)N)
!! 2 ILE
 assign (resid   1 and name c )   (resid   2 and name n ) 
        (resid   2 and name ca)   (resid   2 and name c )  1.0 -100.0 80.0 2
!! 3 CYSS
 assign (resid   2 and name c )   (resid   3 and name n ) 
        (resid   3 and name ca)   (resid   3 and name c )  1.0 -100.0 80.0 2
!! 4 THR
 assign (resid   3 and name c )   (resid   4 and name n ) 
        (resid   4 and name ca)   (resid   4 and name c )  1.0 -100.0 80.0 2
!! 10 CYSS
 assign (resid   9 and name c )   (resid   10 and name n ) 
        (resid  10 and name ca)   (resid   10 and name c )  1.0 -100.0 80.0 2
!! 24 ALA
 assign (resid  23 and name c )   (resid   24 and name n ) 
        (resid  24 and name ca)   (resid   24 and name c )  1.0 -100.0 80.0 2
!! 35 ASP-
 assign (resid  34 and name c )   (resid   35 and name n ) 
        (resid  35 and name ca)   (resid   35 and name c )  1.0 -100.0 80.0 2
!! 36 GLU-
 assign (resid  35 and name c )   (resid   36 and name n ) 
        (resid  36 and name ca)   (resid   36 and name c )  1.0 -100.0 80.0 2
!! 22 CYSS
 assign (resid  21 and name c )   (resid   22 and name n ) 
        (resid  22 and name ca)   (resid   22 and name c )  1.0 -100.0 80.0 2

!!Phi restraints: J>9 Hz 
!! 8 ARG+
 assign (resid  7 and name c )   (resid   8 and name n ) 
        (resid  8 and name ca)   (resid   8 and name c )    1.0 -120.0 20.0 2
!! 14 CYSS
 assign (resid  13 and name c )   (resid   14 and name n ) 
        (resid  14 and name ca)   (resid   14 and name c )  1.0 -120.0 20.0 2
!! 20 THR
 assign (resid  19 and name c )   (resid   20 and name n ) 
        (resid  20 and name ca)   (resid   20 and name c )  1.0 -120.0 20.0 2
!! 23 LYS+
 assign (resid  22 and name c )   (resid   23 and name n ) 
        (resid  23 and name ca)   (resid   23 and name c )  1.0 -120.0 20.0 2
!! 25 GLU-
 assign (resid  24 and name c )   (resid   25 and name n ) 
        (resid  25 and name ca)   (resid   25 and name c )  1.0 -120.0 20.0 2
!! 29 VAL
 assign (resid  28 and name c )   (resid   29 and name n ) 
        (resid  29 and name ca)   (resid   29 and name c )  1.0 -120.0 20.0 2
!! 30 SER
 assign (resid  29 and name c )   (resid   30 and name n ) 
        (resid  30 and name ca)   (resid   30 and name c )  1.0 -120.0 20.0 2
!! 31 TYR
 assign (resid  30 and name c )   (resid   31 and name n ) 
        (resid  31 and name ca)   (resid   31 and name c )  1.0 -120.0 20.0 2
!! 33 ARG+
 assign (resid  32 and name c )   (resid   33 and name n ) 
        (resid  33 and name ca)   (resid   33 and name c )  1.0 -120.0 30.0 2

!! phi restraints: 8