*HEADER    TOXIN                                   12-DEC-00   1HP3              
*TITLE     C-TERMINAL TRUNCATION OF OMEGA-ATRACOTOXIN-HV2A (CT-HV2A)             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: OMEGA-ATRACOTOXIN-HV2A;                                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: N-TERMINAL (RESIDUES 1-32);                                
*COMPND   5 SYNONYM: CT-HV2A;                                                    
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE DOES NOT OCCUR NATURALLY. THE           
*SOURCE   4 PEPTIDE WAS CHEMICALLY SYNTHESIZED USING STANDARD T-BOC              
*SOURCE   5 CHEMISTRY, AND OXIDIZED/FOLDED IN A GLUTATHIONE REDOX                
*SOURCE   6 BUFFER.                                                              
*KEYWDS    CYSTINE KNOT                                                          
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    X.-H.WANG, G.F.KING                                                   
*REVDAT   1   11-DEC-02 1HP3    0                                                


!! distance restraints
remark input file: temp.upl                                          
remark output file: t34.xnoe                                          
set echo=false end
set wrnlev=0 end
! range |i-j| =     0
assign (resid   2 and name HN    )(resid   2 and name HD1*  )  6.53  5.58  0.00
assign (resid   2 and name HN    )(resid   2 and name HD2*  )  6.53  5.58  0.00
assign (resid   2 and name HA    )(resid   2 and name HD1*  )  5.38  4.43  0.00
assign (resid   2 and name HA    )(resid   2 and name HD2*  )  5.19  4.24  0.00
assign (resid   4 and name HN    )(resid   4 and name HB2   )  3.96  2.06  0.00
assign (resid   4 and name HN    )(resid   4 and name HB1   )  3.73  1.83  0.00
assign (resid   5 and name HN    )(resid   5 and name HB2   )  3.94  2.04  0.00
assign (resid   5 and name HN    )(resid   5 and name HB1   )  4.52  2.62  0.00
assign (resid   5 and name HN    )(resid   5 and name HG    )  3.30  1.40  0.00
assign (resid   5 and name HA    )(resid   5 and name HN    )  3.00  1.10  0.00
assign (resid   5 and name HA    )(resid   5 and name HG    )  4.50  2.60  0.00
assign (resid   5 and name HA    )(resid   5 and name HD*   )  5.63  3.73  0.00
assign (resid   5 and name HB2   )(resid   5 and name HG    )  2.90  1.00  0.00
assign (resid   5 and name HB1   )(resid   5 and name HG    )  3.40  1.50  0.00
assign (resid   5 and name HB1   )(resid   5 and name HD*   )  5.91  4.01  0.00
assign (resid   5 and name HG    )(resid   5 and name HD*   )  6.16  4.26  0.00
assign (resid   6 and name HN    )(resid   6 and name HB2   )  3.08  1.18  0.00
assign (resid   6 and name HN    )(resid   6 and name HB1   )  3.88  1.98  0.00
assign (resid   6 and name HN    )(resid   6 and name HB*   )  2.84  0.94  0.00
assign (resid   7 and name HN    )(resid   7 and name HA2   )  2.93  1.03  0.00
assign (resid   7 and name HN    )(resid   7 and name HA1   )  2.93  1.03  0.00
assign (resid   8 and name HB*   )(resid   8 and name HD21  )  4.56  2.66  0.00
assign (resid   8 and name HB*   )(resid   8 and name HD22  )  5.27  3.37  0.00
assign (resid  10 and name HN    )(resid  10 and name HB2   )  3.96  2.06  0.00
assign (resid  10 and name HN    )(resid  10 and name HB1   )  3.96  2.06  0.00
assign (resid  10 and name HN    )(resid  10 and name HG2   )  3.55  1.65  0.00
assign (resid  10 and name HN    )(resid  10 and name HG1   )  3.55  1.65  0.00
assign (resid  10 and name HN    )(resid  10 and name HG*   )  3.07  1.17  0.00
assign (resid  10 and name HA    )(resid  10 and name HG2   )  3.83  1.93  0.00
assign (resid  10 and name HA    )(resid  10 and name HG1   )  4.82  2.92  0.00
assign (resid  10 and name HA    )(resid  10 and name HD*   )  5.64  3.74  0.00
assign (resid  10 and name HB*   )(resid  10 and name HE    )  6.39  4.49  0.00
assign (resid  11 and name HN    )(resid  11 and name HB2   )  4.51  2.61  0.00
assign (resid  11 and name HN    )(resid  11 and name HB1   )  4.01  2.11  0.00
assign (resid  11 and name HN    )(resid  11 and name HB*   )  3.54  1.64  0.00
assign (resid  13 and name HN    )(resid  13 and name HB*   )  3.60  1.70  0.00
assign (resid  14 and name HN    )(resid  14 and name HB2   )  3.73  1.83  0.00
assign (resid  14 and name HN    )(resid  14 and name HB1   )  4.13  2.23  0.00
assign (resid  14 and name HA    )(resid  14 and name HB2   )  2.97  1.07  0.00
assign (resid  14 and name HA    )(resid  14 and name HB1   )  2.97  1.07  0.00
assign (resid  14 and name HA    )(resid  14 and name HB*   )  2.94  1.04  0.00
assign (resid  15 and name HN    )(resid  15 and name HA    )  2.90  1.00  0.00
assign (resid  15 and name HA    )(resid  15 and name HB2   )  2.87  0.97  0.00
assign (resid  15 and name HA    )(resid  15 and name HB1   )  2.87  0.97  0.00
assign (resid  15 and name HA    )(resid  15 and name HB*   )  2.63  0.73  0.00
assign (resid  15 and name HA    )(resid  15 and name HD*   )  6.39  4.49  0.00
assign (resid  16 and name HN    )(resid  16 and name HB2   )  3.36  1.46  0.00
assign (resid  16 and name HN    )(resid  16 and name HB1   )  3.36  1.46  0.00
assign (resid  16 and name HN    )(resid  16 and name HB*   )  2.96  1.06  0.00
assign (resid  17 and name HN    )(resid  17 and name HB2   )  3.64  1.74  0.00
assign (resid  17 and name HN    )(resid  17 and name HB1   )  3.64  1.74  0.00
assign (resid  17 and name HN    )(resid  17 and name HB*   )  3.18  1.28  0.00
assign (resid  18 and name HN    )(resid  18 and name HB2   )  3.30  1.40  0.00
assign (resid  18 and name HN    )(resid  18 and name HB1   )  3.30  1.40  0.00
assign (resid  19 and name HN    )(resid  19 and name HA    )  2.83  0.93  0.00
assign (resid  19 and name HN    )(resid  19 and name HB2   )  2.96  1.06  0.00
assign (resid  19 and name HN    )(resid  19 and name HB1   )  2.96  1.06  0.00
assign (resid  19 and name HN    )(resid  19 and name HG*   )  5.24  3.34  0.00
assign (resid  19 and name HA    )(resid  19 and name HB2   )  3.29  1.39  0.00
assign (resid  19 and name HA    )(resid  19 and name HB1   )  3.29  1.39  0.00
assign (resid  20 and name HN    )(resid  20 and name HB*   )  3.60  1.70  0.00
assign (resid  20 and name HN    )(resid  20 and name HG    )  3.08  1.18  0.00
assign (resid  20 and name HN    )(resid  20 and name HD1*  )  5.57  3.67  0.00
assign (resid  20 and name HN    )(resid  20 and name HD2*  )  5.57  3.67  0.00
assign (resid  20 and name HN    )(resid  20 and name HD*   )  5.07  3.17  0.00
assign (resid  20 and name HA    )(resid  20 and name HG    )  3.87  1.97  0.00
assign (resid  21 and name HN    )(resid  21 and name HB    )  4.04  2.14  0.00
assign (resid  21 and name HA    )(resid  21 and name HB    )  2.68  0.78  0.00
assign (resid  21 and name HA    )(resid  21 and name HG2*  )  3.74  1.84  0.00
assign (resid  23 and name HN    )(resid  23 and name HB    )  2.99  1.09  0.00
assign (resid  23 and name HN    )(resid  23 and name HG1*  )  4.82  2.92  0.00
assign (resid  23 and name HN    )(resid  23 and name HG2*  )  4.82  2.92  0.00
assign (resid  23 and name HN    )(resid  23 and name HG*   )  4.09  2.19  0.00
assign (resid  23 and name HA    )(resid  23 and name HG1*  )  3.74  1.84  0.00
assign (resid  23 and name HA    )(resid  23 and name HG2*  )  3.74  1.84  0.00
assign (resid  24 and name HN    )(resid  24 and name HB*   )  3.06  1.16  0.00
assign (resid  25 and name HN    )(resid  25 and name HB2   )  3.08  1.18  0.00
assign (resid  25 and name HN    )(resid  25 and name HB1   )  3.08  1.18  0.00
assign (resid  25 and name HN    )(resid  25 and name HG2   )  5.50  3.60  0.00
assign (resid  25 and name HN    )(resid  25 and name HG1   )  5.50  3.60  0.00
assign (resid  25 and name HN    )(resid  25 and name HD*   )  6.39  4.49  0.00
assign (resid  25 and name HB*   )(resid  25 and name HE*   )  7.28  5.38  0.00
assign (resid  26 and name HN    )(resid  26 and name HA    )  2.49  0.59  0.00
assign (resid  26 and name HN    )(resid  26 and name HB2   )  4.14  2.24  0.00
assign (resid  26 and name HN    )(resid  26 and name HB1   )  3.77  1.87  0.00
assign (resid  26 and name HN    )(resid  26 and name HG*   )  4.65  2.75  0.00
assign (resid  26 and name HN    )(resid  26 and name HD*   )  6.39  4.49  0.00
assign (resid  28 and name HN    )(resid  28 and name HB2   )  3.48  1.58  0.00
assign (resid  28 and name HN    )(resid  28 and name HB1   )  3.88  1.98  0.00
assign (resid  29 and name HN    )(resid  29 and name HB2   )  3.30  1.40  0.00
assign (resid  29 and name HN    )(resid  29 and name HB1   )  4.30  2.40  0.00
assign (resid  29 and name HN    )(resid  29 and name HB*   )  3.54  1.64  0.00
assign (resid  30 and name HN    )(resid  30 and name HB    )  4.01  2.11  0.00
assign (resid  30 and name HN    )(resid  30 and name HG*   )  4.23  2.33  0.00
assign (resid  30 and name HA    )(resid  30 and name HB    )  3.60  1.70  0.00
assign (resid  30 and name HA    )(resid  30 and name HG1*  )  3.92  2.02  0.00
assign (resid  30 and name HA    )(resid  30 and name HG2*  )  4.88  2.98  0.00
assign (resid  31 and name HA    )(resid  31 and name HB*   )  3.42  1.52  0.00
assign (resid  32 and name HN    )(resid  32 and name HB2   )  3.92  2.02  0.00
assign (resid  32 and name HN    )(resid  32 and name HB1   )  3.92  2.02  0.00
! total in this range:    100
! range |i-j| =     1
assign (resid   1 and name HA    )(resid   2 and name HN    )  3.05  1.15  0.00
assign (resid   1 and name HB*   )(resid   2 and name HN    )  6.18  4.28  0.00
assign (resid   1 and name HD*   )(resid   2 and name HN    )  7.59  5.69  0.00
assign (resid   2 and name HN    )(resid   3 and name HN    )  4.26  2.36  0.00
assign (resid   2 and name HA    )(resid   3 and name HN    )  2.92  1.02  0.00
assign (resid   2 and name HA    )(resid   3 and name HB*   )  6.00  4.10  0.00
assign (resid   2 and name HB*   )(resid   3 and name HN    )  4.72  2.82  0.00
assign (resid   2 and name HD1*  )(resid   3 and name HN    )  6.53  4.63  0.00
assign (resid   2 and name HD2*  )(resid   3 and name HN    )  6.53  4.63  0.00
assign (resid   2 and name HD*   )(resid   3 and name HN    )  5.90  4.00  0.00
assign (resid   3 and name HN    )(resid   4 and name HN    )  3.36  1.46  0.00
assign (resid   3 and name HA    )(resid   4 and name HN    )  2.92  1.02  0.00
assign (resid   3 and name HB*   )(resid   4 and name HN    )  4.73  2.83  0.00
assign (resid   3 and name HB*   )(resid   4 and name HB2   )  6.44  4.54  0.00
assign (resid   3 and name HB*   )(resid   4 and name HB1   )  6.00  4.10  0.00
assign (resid   4 and name HN    )(resid   5 and name HN    )  3.36  1.46  0.00
assign (resid   4 and name HN    )(resid   5 and name HD*   )  7.59  5.69  0.00
assign (resid   4 and name HA    )(resid   5 and name HN    )  3.00  1.10  0.00
assign (resid   4 and name HB2   )(resid   5 and name HN    )  4.76  2.86  0.00
assign (resid   4 and name HB1   )(resid   5 and name HN    )  4.76  2.86  0.00
assign (resid   5 and name HN    )(resid   6 and name HN    )  3.28  1.38  0.00
assign (resid   5 and name HN    )(resid   6 and name HD*   )  7.65  5.75  0.00
assign (resid   5 and name HA    )(resid   6 and name HN    )  3.50  1.60  0.00
assign (resid   5 and name HA    )(resid   6 and name HD*   )  7.00  5.10  0.00
assign (resid   5 and name HB2   )(resid   6 and name HN    )  5.00  3.10  0.00
assign (resid   5 and name HB1   )(resid   6 and name HN    )  5.50  3.60  0.00
assign (resid   5 and name HG    )(resid   6 and name HN    )  4.00  2.10  0.00
assign (resid   5 and name HG    )(resid   6 and name HD*   )  7.00  5.10  0.00
assign (resid   5 and name HD*   )(resid   6 and name HN    )  7.00  5.10  0.00
assign (resid   5 and name HD*   )(resid   6 and name HD*   )  7.00  5.10  0.00
assign (resid   5 and name HD*   )(resid   6 and name HE*   )  7.00  5.10  0.00
assign (resid   6 and name HN    )(resid   7 and name HN    )  3.30  1.40  0.00
assign (resid   6 and name HB2   )(resid   7 and name HN    )  3.30  1.40  0.00
assign (resid   6 and name HB1   )(resid   7 and name HN    )  3.30  1.40  0.00
assign (resid   6 and name HD*   )(resid   7 and name HA*   )  7.04  5.14  0.00
assign (resid   6 and name HD*   )(resid   7 and name HN    )  7.65  5.75  0.00
assign (resid   7 and name HA2   )(resid   8 and name HN    )  3.64  1.74  0.00
assign (resid   7 and name HA1   )(resid   8 and name HN    )  3.64  1.74  0.00
assign (resid   7 and name HA*   )(resid   8 and name HN    )  3.14  1.24  0.00
assign (resid   8 and name HB*   )(resid   7 and name HN    )  5.50  3.60  0.00
assign (resid   9 and name HN    )(resid  10 and name HN    )  3.05  1.15  0.00
assign (resid   9 and name HA2   )(resid  10 and name HN    )  3.05  1.15  0.00
assign (resid   9 and name HA1   )(resid  10 and name HN    )  3.55  1.65  0.00
assign (resid  11 and name HN    )(resid  12 and name HN    )  4.63  2.73  0.00
assign (resid  11 and name HA    )(resid  12 and name HN    )  3.08  1.18  0.00
assign (resid  11 and name HB2   )(resid  12 and name HN    )  3.36  1.46  0.00
assign (resid  11 and name HB1   )(resid  12 and name HN    )  3.36  1.46  0.00
assign (resid  12 and name HN    )(resid  13 and name HN    )  2.52  0.62  0.00
assign (resid  12 and name HA    )(resid  13 and name HB*   )  4.87  2.97  0.00
assign (resid  13 and name HB2   )(resid  14 and name HN    )  3.64  1.74  0.00
assign (resid  13 and name HB1   )(resid  14 and name HN    )  3.92  2.02  0.00
assign (resid  14 and name HN    )(resid  15 and name HN    )  3.36  1.46  0.00
assign (resid  14 and name HB*   )(resid  15 and name HN    )  4.13  2.23  0.00
assign (resid  15 and name HN    )(resid  16 and name HN    )  2.99  1.09  0.00
assign (resid  15 and name HA    )(resid  16 and name HN    )  3.27  1.37  0.00
assign (resid  15 and name HB2   )(resid  16 and name HN    )  3.67  1.77  0.00
assign (resid  15 and name HB1   )(resid  16 and name HN    )  3.67  1.77  0.00
assign (resid  15 and name HG*   )(resid  16 and name HN    )  5.96  4.06  0.00
assign (resid  16 and name HN    )(resid  17 and name HN    )  2.80  0.90  0.00
assign (resid  16 and name HB2   )(resid  17 and name HN    )  3.89  1.99  0.00
assign (resid  16 and name HB1   )(resid  17 and name HN    )  3.89  1.99  0.00
assign (resid  16 and name HB*   )(resid  17 and name HN    )  3.66  1.76  0.00
assign (resid  17 and name HA    )(resid  18 and name HN    )  3.21  1.31  0.00
assign (resid  17 and name HB2   )(resid  18 and name HN    )  3.55  1.65  0.00
assign (resid  17 and name HB1   )(resid  18 and name HN    )  3.55  1.65  0.00
assign (resid  17 and name HB*   )(resid  18 and name HN    )  3.26  1.36  0.00
assign (resid  18 and name HB2   )(resid  19 and name HN    )  3.61  1.71  0.00
assign (resid  18 and name HB1   )(resid  19 and name HN    )  3.11  1.21  0.00
assign (resid  18 and name HB*   )(resid  19 and name HN    )  2.89  0.99  0.00
assign (resid  19 and name HN    )(resid  20 and name HN    )  3.27  1.37  0.00
assign (resid  19 and name HA    )(resid  20 and name HN    )  3.45  1.55  0.00
assign (resid  19 and name HB2   )(resid  20 and name HN    )  3.30  1.40  0.00
assign (resid  19 and name HB1   )(resid  20 and name HN    )  3.30  1.40  0.00
assign (resid  19 and name HB*   )(resid  20 and name HN    )  3.07  1.17  0.00
assign (resid  19 and name HG*   )(resid  20 and name HN    )  6.39  4.49  0.00
assign (resid  20 and name HN    )(resid  21 and name HN    )  2.71  0.81  0.00
assign (resid  20 and name HA    )(resid  21 and name HN    )  3.39  1.49  0.00
assign (resid  20 and name HB*   )(resid  21 and name HN    )  4.50  2.60  0.00
assign (resid  20 and name HG    )(resid  21 and name HN    )  3.79  1.89  0.00
assign (resid  21 and name HN    )(resid  22 and name HG*   )  6.09  4.19  0.00
assign (resid  21 and name HN    )(resid  22 and name HD2   )  5.50  3.60  0.00
assign (resid  21 and name HN    )(resid  22 and name HD1   )  5.20  3.30  0.00
assign (resid  21 and name HA    )(resid  22 and name HD2   )  3.47  1.57  0.00
assign (resid  21 and name HA    )(resid  22 and name HD1   )  2.96  1.06  0.00
assign (resid  22 and name HA    )(resid  23 and name HN    )  3.21  1.31  0.00
assign (resid  22 and name HB*   )(resid  23 and name HN    )  6.12  4.22  0.00
assign (resid  22 and name HB*   )(resid  23 and name HG1*  )  7.92  6.02  0.00
assign (resid  22 and name HB*   )(resid  21 and name HN    )  5.80  3.90  0.00
assign (resid  22 and name HG*   )(resid  23 and name HN    )  5.14  3.24  0.00
assign (resid  22 and name HD2   )(resid  23 and name HN    )  3.94  2.04  0.00
assign (resid  22 and name HD1   )(resid  23 and name HN    )  4.54  2.64  0.00
assign (resid  23 and name HN    )(resid  24 and name HN    )  4.58  2.68  0.00
assign (resid  23 and name HA    )(resid  24 and name HN    )  2.40  0.50  0.00
assign (resid  23 and name HA    )(resid  24 and name HB2   )  4.83  2.93  0.00
assign (resid  23 and name HA    )(resid  24 and name HB1   )  4.33  2.43  0.00
assign (resid  23 and name HB    )(resid  24 and name HN    )  3.83  1.93  0.00
assign (resid  23 and name HG1*  )(resid  24 and name HN    )  4.95  3.05  0.00
assign (resid  23 and name HG2*  )(resid  24 and name HN    )  4.95  3.05  0.00
assign (resid  23 and name HG*   )(resid  24 and name HN    )  4.29  2.39  0.00
assign (resid  24 and name HN    )(resid  25 and name HN    )  4.26  2.36  0.00
assign (resid  24 and name HB2   )(resid  25 and name HN    )  4.54  2.64  0.00
assign (resid  24 and name HB1   )(resid  25 and name HN    )  4.84  2.94  0.00
assign (resid  25 and name HA    )(resid  26 and name HN    )  2.80  0.90  0.00
assign (resid  25 and name HA    )(resid  26 and name HG*   )  6.39  4.49  0.00
assign (resid  25 and name HB2   )(resid  26 and name HN    )  3.79  1.89  0.00
assign (resid  25 and name HB1   )(resid  26 and name HN    )  3.79  1.89  0.00
assign (resid  25 and name HG2   )(resid  26 and name HN    )  5.50  3.60  0.00
assign (resid  25 and name HG1   )(resid  26 and name HN    )  5.50  3.60  0.00
assign (resid  26 and name HN    )(resid  27 and name HN    )  3.30  1.40  0.00
assign (resid  26 and name HN    )(resid  27 and name HA*   )  5.80  3.90  0.00
assign (resid  26 and name HA    )(resid  27 and name HN    )  3.07  1.17  0.00
assign (resid  26 and name HA    )(resid  27 and name HA*   )  5.34  3.44  0.00
assign (resid  26 and name HB2   )(resid  27 and name HN    )  4.76  2.86  0.00
assign (resid  26 and name HB1   )(resid  27 and name HN    )  4.39  2.49  0.00
assign (resid  27 and name HN    )(resid  28 and name HN    )  4.00  2.10  0.00
assign (resid  27 and name HA*   )(resid  28 and name HN    )  4.34  2.44  0.00
assign (resid  28 and name HN    )(resid  29 and name HN    )  4.07  2.17  0.00
assign (resid  28 and name HA    )(resid  29 and name HN    )  2.71  0.81  0.00
assign (resid  28 and name HB2   )(resid  29 and name HN    )  4.40  2.50  0.00
assign (resid  28 and name HB1   )(resid  29 and name HN    )  3.79  1.89  0.00
assign (resid  29 and name HA    )(resid  30 and name HN    )  2.95  1.05  0.00
assign (resid  29 and name HA    )(resid  30 and name HG1*  )  6.31  4.41  0.00
assign (resid  29 and name HA    )(resid  30 and name HG2*  )  5.23  3.33  0.00
assign (resid  29 and name HB2   )(resid  30 and name HN    )  4.29  2.39  0.00
assign (resid  29 and name HB1   )(resid  30 and name HN    )  3.89  1.99  0.00
assign (resid  29 and name HB*   )(resid  30 and name HN    )  4.06  2.16  0.00
assign (resid  30 and name HN    )(resid  31 and name HN    )  5.26  3.36  0.00
assign (resid  30 and name HA    )(resid  31 and name HN    )  2.90  1.00  0.00
assign (resid  30 and name HB    )(resid  31 and name HN    )  2.89  0.99  0.00
assign (resid  30 and name HG1*  )(resid  31 and name HN    )  5.19  3.29  0.00
assign (resid  30 and name HG2*  )(resid  31 and name HN    )  5.19  3.29  0.00
assign (resid  30 and name HG*   )(resid  31 and name HN    )  4.77  2.87  0.00
assign (resid  31 and name HN    )(resid  32 and name HN    )  3.24  1.34  0.00
assign (resid  31 and name HA    )(resid  32 and name HN    )  3.42  1.52  0.00
! total in this range:    134
! range |i-j| =     2
assign (resid   1 and name HB*   )(resid   3 and name HN    )  6.20  4.30  0.00
assign (resid   4 and name HB*   )(resid   6 and name HN    )  4.90  3.00  0.00
assign (resid   6 and name HB2   )(resid   8 and name HN    )  3.92  2.02  0.00
assign (resid   6 and name HB1   )(resid   8 and name HN    )  3.92  2.02  0.00
assign (resid   6 and name HB*   )(resid   8 and name HN    )  3.75  1.85  0.00
assign (resid   6 and name HD*   )(resid   8 and name HN    )  7.65  5.75  0.00
assign (resid  11 and name HB2   )(resid  13 and name HN    )  3.98  2.08  0.00
assign (resid  11 and name HB1   )(resid  13 and name HN    )  4.48  2.58  0.00
assign (resid  11 and name HB*   )(resid  13 and name HN    )  3.17  1.27  0.00
assign (resid  13 and name HA    )(resid  15 and name HN    )  6.00  4.10  0.00
assign (resid  15 and name HA    )(resid  17 and name HN    )  3.33  1.43  0.00
assign (resid  18 and name HB2   )(resid  20 and name HN    )  5.80  3.90  0.00
assign (resid  18 and name HB1   )(resid  20 and name HN    )  5.00  3.10  0.00
assign (resid  19 and name HN    )(resid  21 and name HN    )  4.85  2.95  0.00
assign (resid  19 and name HA    )(resid  21 and name HN    )  4.11  2.21  0.00
assign (resid  21 and name HB    )(resid  23 and name HN    )  3.95  2.05  0.00
assign (resid  23 and name HG1*  )(resid  25 and name HN    )  6.53  4.63  0.00
assign (resid  23 and name HG1*  )(resid  25 and name HE*   )  7.42  5.52  0.00
assign (resid  23 and name HG2*  )(resid  25 and name HN    )  6.53  4.63  0.00
assign (resid  23 and name HG2*  )(resid  25 and name HE*   )  7.42  5.52  0.00
assign (resid  25 and name HN    )(resid  27 and name HN    )  4.60  2.70  0.00
assign (resid  25 and name HA    )(resid  27 and name HN    )  4.23  2.33  0.00
assign (resid  26 and name HN    )(resid  28 and name HN    )  5.35  3.45  0.00
assign (resid  26 and name HA    )(resid  28 and name HN    )  5.07  3.17  0.00
assign (resid  30 and name HB    )(resid  32 and name HN    )  3.33  1.43  0.00
assign (resid  30 and name HG*   )(resid  32 and name HN    )  6.06  4.16  0.00
! total in this range:     26
! range |i-j| =     3
assign (resid  13 and name HN    )(resid  16 and name HN    )  3.67  1.77  0.00
assign (resid  13 and name HN    )(resid  16 and name HB2   )  3.74  1.84  0.00
assign (resid  13 and name HN    )(resid  16 and name HB1   )  4.54  2.64  0.00
assign (resid  13 and name HN    )(resid  16 and name HB*   )  3.52  1.62  0.00
assign (resid  25 and name HN    )(resid  28 and name HN    )  3.17  1.27  0.00
assign (resid  25 and name HA    )(resid  28 and name HN    )  5.23  3.33  0.00
! hydrogen bond
assign (resid  21 and name HN    )(resid  18 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  21 and name N     )(resid  18 and name O     )  3.30  0.30  0.00
! hydrogen bond
assign (resid  25 and name HN    )(resid  28 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  25 and name N     )(resid  28 and name O     )  3.30  0.30  0.00
! hydrogen bond
assign (resid  28 and name HN    )(resid  25 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  28 and name N     )(resid  25 and name O     )  3.30  0.30  0.00
! hydrogen bond
assign (resid  18 and name HN    )(resid  21 and name OG1   )  2.30  0.20  0.00
! hydrogen bond
assign (resid  18 and name N     )(resid  21 and name OG1   )  3.30  0.30  0.00
! hydrogen bond
assign (resid  16 and name HN    )(resid  13 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  16 and name N     )(resid  13 and name O     )  3.30  0.30  0.00
! hydrogen bond
assign (resid  17 and name HN    )(resid  14 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  17 and name N     )(resid  14 and name O     )  3.30  0.30  0.00
! total in this range:     18
! range |i-j| =     4
assign (resid   6 and name HB1   )(resid  10 and name HN    )  5.50  3.60  0.00
assign (resid  12 and name HN    )(resid  16 and name HN    )  4.66  2.76  0.00
assign (resid  12 and name HN    )(resid  16 and name HB*   )  4.34  2.44  0.00
assign (resid  25 and name HN    )(resid  29 and name HA    )  3.79  1.89  0.00
! total in this range:      4
! range |i-j| =     5
assign (resid  11 and name HA    )(resid  16 and name HB2   )  5.00  3.10  0.00
assign (resid  11 and name HA    )(resid  16 and name HB1   )  4.50  2.60  0.00
assign (resid  11 and name HB2   )(resid  16 and name HN    )  4.97  3.07  0.00
assign (resid  11 and name HB1   )(resid  16 and name HN    )  4.97  3.07  0.00
assign (resid  11 and name HB*   )(resid  16 and name HN    )  4.77  2.87  0.00
assign (resid  24 and name HA    )(resid  29 and name HA    )  4.26  2.36  0.00
assign (resid  24 and name HA    )(resid  29 and name HB2   )  6.00  4.10  0.00
assign (resid  24 and name HA    )(resid  29 and name HB1   )  6.39  4.49  0.00
assign (resid  25 and name HN    )(resid  30 and name HN    )  4.32  2.42  0.00
assign (resid  25 and name HN    )(resid  30 and name HG1*  )  5.75  3.85  0.00
assign (resid  25 and name HN    )(resid  30 and name HG2*  )  5.75  3.85  0.00
assign (resid  25 and name HN    )(resid  30 and name HG*   )  5.37  3.47  0.00
! total in this range:     12
! range |i-j| =     6
assign (resid  23 and name HN    )(resid  29 and name HA    )  5.57  3.67  0.00
assign (resid  24 and name HA    )(resid  30 and name HN    )  4.26  2.36  0.00
! total in this range:      2
! range |i-j| =     7
assign (resid  23 and name HN    )(resid  30 and name HN    )  3.21  1.31  0.00
assign (resid  23 and name HB    )(resid  30 and name HN    )  4.48  2.58  0.00
assign (resid  23 and name HG1*  )(resid  30 and name HN    )  6.53  4.63  0.00
assign (resid  23 and name HG2*  )(resid  30 and name HN    )  6.53  4.63  0.00
assign (resid  23 and name HG*   )(resid  30 and name HN    )  5.88  3.98  0.00
! hydrogen bond
assign (resid  23 and name HN    )(resid  30 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  23 and name N     )(resid  30 and name O     )  3.30  0.30  0.00
! hydrogen bond
assign (resid  30 and name HN    )(resid  23 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  30 and name N     )(resid  23 and name O     )  3.30  0.30  0.00
! total in this range:      9
! range |i-j| =     8
assign (resid  21 and name HB    )(resid  29 and name HB2   )  5.00  3.10  0.00
assign (resid  23 and name HN    )(resid  31 and name HA    )  4.11  2.21  0.00
! total in this range:      2
! range |i-j| =     9
assign (resid  14 and name HB*   )(resid  23 and name HA    )  5.43  3.53  0.00
assign (resid  14 and name HD21  )(resid  23 and name HA    )  5.41  3.51  0.00
assign (resid  14 and name HD21  )(resid  23 and name HG1*  )  6.53  4.63  0.00
assign (resid  14 and name HD21  )(resid  23 and name HG2*  )  6.53  4.63  0.00
assign (resid  14 and name HD22  )(resid  23 and name HA    )  4.72  2.82  0.00
assign (resid  14 and name HD22  )(resid  23 and name HG1*  )  6.53  4.63  0.00
assign (resid  14 and name HD22  )(resid  23 and name HG2*  )  6.53  4.63  0.00
assign (resid  21 and name HB    )(resid  30 and name HN    )  5.19  3.29  0.00
assign (resid  21 and name HB    )(resid  30 and name HA    )  4.50  2.60  0.00
assign (resid  22 and name HD2   )(resid  31 and name HA    )  3.92  2.02  0.00
assign (resid  22 and name HD1   )(resid  31 and name HA    )  4.52  2.62  0.00
assign (resid  23 and name HG1*  )(resid  32 and name HA    )  5.47  3.57  0.00
assign (resid  23 and name HG2*  )(resid  32 and name HA    )  5.47  3.57  0.00
assign (resid  23 and name HG*   )(resid  32 and name HA    )  4.57  2.67  0.00
assign (resid  30 and name HA    )(resid  21 and name HG2*  )  3.50  1.60  0.00
! total in this range:     15
! range |i-j| =    10
assign (resid  14 and name HN    )(resid  24 and name HN    )  4.51  2.61  0.00
assign (resid  14 and name HN    )(resid  24 and name HB2   )  5.50  3.60  0.00
assign (resid  14 and name HN    )(resid  24 and name HB1   )  5.50  3.60  0.00
assign (resid  14 and name HN    )(resid  24 and name HB*   )  5.32  3.42  0.00
assign (resid  14 and name HA    )(resid  24 and name HN    )  3.67  1.77  0.00
assign (resid  14 and name HA    )(resid  24 and name HB2   )  4.05  2.15  0.00
assign (resid  14 and name HA    )(resid  24 and name HB1   )  3.58  1.68  0.00
assign (resid  14 and name HA    )(resid  24 and name HB*   )  2.98  1.08  0.00
assign (resid  14 and name HB2   )(resid  24 and name HN    )  5.50  3.60  0.00
assign (resid  14 and name HB1   )(resid  24 and name HN    )  5.50  3.60  0.00
assign (resid  14 and name HD22  )(resid  24 and name HN    )  5.50  3.60  0.00
assign (resid  21 and name HA    )(resid  31 and name HN    )  6.05  4.15  0.00
assign (resid  21 and name HA    )(resid  31 and name HA    )  3.05  1.15  0.00
assign (resid  21 and name HB    )(resid  31 and name HN    )  6.19  4.29  0.00
assign (resid  22 and name HD2   )(resid  32 and name HN    )  4.26  2.36  0.00
assign (resid  22 and name HD1   )(resid  32 and name HN    )  4.66  2.76  0.00
! hydrogen bond
assign (resid  24 and name HN    )(resid  14 and name OD1   )  2.30  0.20  0.00
! hydrogen bond
assign (resid  24 and name N     )(resid  14 and name OD1   )  3.30  0.30  0.00
! total in this range:     18
! range |i-j| =    11
assign (resid  13 and name HA    )(resid  24 and name HB2   )  4.85  2.95  0.00
assign (resid  13 and name HA    )(resid  24 and name HB1   )  4.17  2.27  0.00
assign (resid  21 and name HA    )(resid  32 and name HN    )  5.00  3.10  0.00
! total in this range:      3
! range |i-j| =    12
assign (resid   5 and name HN    )(resid  17 and name HA    )  5.50  3.60  0.00
assign (resid  17 and name HB1   )(resid  29 and name HB2   )  5.73  3.83  0.00
assign (resid  17 and name HB1   )(resid  29 and name HB1   )  5.03  3.13  0.00
assign (resid  17 and name HB*   )(resid  29 and name HA    )  5.73  3.83  0.00
! total in this range:      4
! range |i-j| =    13
assign (resid   5 and name HN    )(resid  18 and name HB2   )  5.50  3.60  0.00
assign (resid   5 and name HN    )(resid  18 and name HB1   )  5.50  3.60  0.00
assign (resid  11 and name HB2   )(resid  24 and name HB2   )  5.57  3.67  0.00
assign (resid  11 and name HB2   )(resid  24 and name HB1   )  5.07  3.17  0.00
assign (resid  11 and name HB*   )(resid  24 and name HB*   )  4.09  2.19  0.00
! total in this range:      5
! range |i-j| =    14
assign (resid   4 and name HA    )(resid  18 and name HB2   )  4.00  2.10  0.00
assign (resid   4 and name HA    )(resid  18 and name HB1   )  4.50  2.60  0.00
! total in this range:      2
! range |i-j| =    15
assign (resid   4 and name HB1   )(resid  19 and name HN    )  5.50  3.60  0.00
! total in this range:      1
! range |i-j| =    16
assign (resid  11 and name HN    )(resid  27 and name HA*   )  3.92  2.02  0.00
! hydrogen bond
assign (resid  11 and name HN    )(resid  27 and name O     )  2.30  0.20  0.00
! hydrogen bond
assign (resid  11 and name N     )(resid  27 and name O     )  3.30  0.30  0.00
! total in this range:      3
! range |i-j| =    17
assign (resid  11 and name HN    )(resid  28 and name HA    )  3.92  2.02  0.00
! total in this range:      1
! range |i-j| =    18
assign (resid  10 and name HA    )(resid  28 and name HA    )  4.00  2.10  0.00
assign (resid  11 and name HN    )(resid  29 and name HN    )  4.22  2.32  0.00
! total in this range:      2
! range |i-j| =    19
assign (resid  10 and name HA    )(resid  29 and name HN    )  4.00  2.10  0.00
! total in this range:      1
! range |i-j| =    20
assign (resid   9 and name HA*   )(resid  29 and name HB2   )  6.50  4.60  0.00
! hydrogen bond
assign (resid  29 and name HN    )(resid   9 and name O     )  2.70  0.20  0.00
! hydrogen bond
assign (resid  29 and name N     )(resid   9 and name O     )  3.20  0.30  0.00
! total in this range:      3
! total constraints:      365
set echo=true end
set wrnlev=5 end





!!dihedral angle restraints
!!set message=norm echo=on  end
!!restraints dihedral reset

!!phi restraints: -100 +/- 80 (aN weaker than a(i-1)N)
!! 2 LEU
 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 ALA
 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 CYSS
 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

!! 29 CYSS
 assign (resid  28 and name c )   (resid   29 and name n ) 
        (resid  29 and name ca)   (resid   29 and name c )  1.0 -100.0 80.0 2



!!Phi restraints: J>9 

!! 12 SER
 assign (resid  11 and name c )   (resid   12 and name n ) 
        (resid  12 and name ca)   (resid   12 and name c )  1.0 -120.0 20.0 2
!! 21 THR
 assign (resid  20 and name c )   (resid   21 and name n ) 
        (resid  21 and name ca)   (resid   21 and name c )  1.0 -120.0 20.0 2
!! 25 LYS+
 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
!! 28 SER
 assign (resid  27 and name c )   (resid   28 and name n ) 
        (resid  28 and name ca)   (resid   28 and name c )  1.0 -120.0 20.0 2

!! phi restraints: 8