*HEADER    TOXIN                                   27-NOV-00   1G9P              
*TITLE     SOLUTION STRUCTURE OF THE INSECTICIDAL CALCIUM CHANNEL                
*TITLE    2 BLOCKER OMEGA-ATRACOTOXIN-HV2A                                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: OMEGA-ATRACOTOXIN-HV2A;                                    
*COMPND   3 CHAIN: A                                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HADRONYCHE VERSUTA;                             
*SOURCE   3 ORGANISM_COMMON: FUNNEL-WEB SPIDER                                   
*KEYWDS    CYSTINE KNOT                                                          
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    X.-H.WANG, G.F.KING                                                   
*REVDAT   1   21-FEB-02 1G9P    0                                                


remark input file: temp.upl                                          
remark output file: f34.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 HB1   )  3.85  1.95  0.00
assign (resid   6 and name HN    )(resid   6 and name HB2   )  3.36  1.46  0.00
assign (resid   6 and name HN    )(resid   6 and name HD*   )  5.50  3.60  0.00
assign (resid   6 and name HN    )(resid   6 and name HE*   )  7.65  5.75  0.00
assign (resid   8 and name HN    )(resid   8 and name HB*   )  4.50  2.60  0.00
assign (resid   8 and name HB*   )(resid   8 and name HD21  )  5.06  3.16  0.00
assign (resid   8 and name HB*   )(resid   8 and name HD22  )  5.87  3.97  0.00
assign (resid   9 and name HN    )(resid   9 and name HA2   )  3.02  1.12  0.00
assign (resid   9 and name HN    )(resid   9 and name HA1   )  2.82  0.92  0.00
assign (resid  10 and name HN    )(resid  10 and name HA    )  3.27  1.37  0.00
assign (resid  10 and name HN    )(resid  10 and name HB2   )  3.93  2.03  0.00
assign (resid  10 and name HN    )(resid  10 and name HB1   )  3.93  2.03  0.00
assign (resid  10 and name HN    )(resid  10 and name HG2   )  2.80  0.90  0.00
assign (resid  10 and name HN    )(resid  10 and name HG1   )  2.86  0.96  0.00
assign (resid  10 and name HN    )(resid  10 and name HD*   )  5.46  3.56  0.00
assign (resid  10 and name HN    )(resid  10 and name HE    )  5.50  3.60  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 HB2   )(resid  10 and name HD*   )  5.80  3.90  0.00
assign (resid  10 and name HB2   )(resid  10 and name HE    )  6.00  4.10  0.00
assign (resid  10 and name HB1   )(resid  10 and name HD*   )  6.02  4.12  0.00
assign (resid  10 and name HG2   )(resid  10 and name HD*   )  4.50  2.60  0.00
assign (resid  10 and name HG1   )(resid  10 and name HD*   )  4.40  2.50  0.00
assign (resid  11 and name HN    )(resid  11 and name HA    )  3.00  1.10  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   )  4.02  2.12  0.00
assign (resid  12 and name HN    )(resid  12 and name HA    )  3.14  1.24  0.00
assign (resid  12 and name HN    )(resid  12 and name HB*   )  4.57  2.67  0.00
assign (resid  13 and name HN    )(resid  13 and name HA    )  3.08  1.18  0.00
assign (resid  14 and name HN    )(resid  14 and name HB1   )  4.14  2.24  0.00
assign (resid  14 and name HN    )(resid  14 and name HB2   )  3.98  2.08  0.00
assign (resid  14 and name HN    )(resid  14 and name HD21  )  5.50  3.60  0.00
assign (resid  14 and name HA    )(resid  14 and name HD21  )  4.76  2.86  0.00
assign (resid  14 and name HA    )(resid  14 and name HD22  )  5.50  3.60  0.00
assign (resid  14 and name HB1   )(resid  14 and name HD21  )  3.77  1.87  0.00
assign (resid  14 and name HB1   )(resid  14 and name HD22  )  3.86  1.96  0.00
assign (resid  14 and name HB2   )(resid  14 and name HD21  )  3.61  1.71  0.00
assign (resid  14 and name HB2   )(resid  14 and name HD22  )  3.95  2.05  0.00
assign (resid  15 and name HN    )(resid  15 and name HA    )  3.04  1.14  0.00
assign (resid  15 and name HN    )(resid  15 and name HB*   )  4.07  2.17  0.00
assign (resid  15 and name HN    )(resid  15 and name HD*   )  6.39  4.49  0.00
assign (resid  15 and name HA    )(resid  15 and name HG2   )  2.93  1.03  0.00
assign (resid  15 and name HA    )(resid  15 and name HG1   )  3.05  1.15  0.00
assign (resid  15 and name HA    )(resid  15 and name HD*   )  5.21  3.31  0.00
assign (resid  15 and name HG*   )(resid  15 and name HD*   )  7.78  5.88  0.00
assign (resid  15 and name HB2   )(resid  15 and name HD*   )  5.21  3.31  0.00
assign (resid  15 and name HB1   )(resid  15 and name HD*   )  4.19  2.29  0.00
assign (resid  16 and name HN    )(resid  16 and name HB1   )  3.52  1.62  0.00
assign (resid  16 and name HN    )(resid  16 and name HB2   )  3.36  1.46  0.00
assign (resid  17 and name HN    )(resid  17 and name HB1   )  4.00  2.10  0.00
assign (resid  17 and name HN    )(resid  17 and name HB2   )  3.30  1.40  0.00
assign (resid  18 and name HN    )(resid  18 and name HB2   )  3.92  2.02  0.00
assign (resid  18 and name HN    )(resid  18 and name HB1   )  3.89  1.99  0.00
assign (resid  19 and name HN    )(resid  19 and name HA    )  3.07  1.17  0.00
assign (resid  19 and name HN    )(resid  19 and name HB2   )  3.33  1.43  0.00
assign (resid  19 and name HN    )(resid  19 and name HB1   )  3.43  1.53  0.00
assign (resid  19 and name HA    )(resid  19 and name HG2   )  4.63  2.73  0.00
assign (resid  19 and name HA    )(resid  19 and name HG1   )  4.45  2.55  0.00
assign (resid  19 and name HB1   )(resid  19 and name HG2   )  4.26  2.36  0.00
assign (resid  19 and name HB1   )(resid  19 and name HG1   )  2.90  1.00  0.00
assign (resid  20 and name HN    )(resid  20 and name HA    )  3.02  1.12  0.00
assign (resid  20 and name HN    )(resid  20 and name HB*   )  4.57  2.67  0.00
assign (resid  20 and name HN    )(resid  20 and name HD1*  )  5.29  3.39  0.00
assign (resid  20 and name HN    )(resid  20 and name HD2*  )  5.54  3.64  0.00
assign (resid  20 and name HA    )(resid  20 and name HD1*  )  4.51  2.61  0.00
assign (resid  20 and name HA    )(resid  20 and name HD2*  )  4.73  2.83  0.00
assign (resid  20 and name HB*   )(resid  20 and name HD1*  )  5.00  3.10  0.00
assign (resid  20 and name HB*   )(resid  20 and name HD2*  )  5.44  3.54  0.00
assign (resid  23 and name HN    )(resid  23 and name HB    )  3.12  1.22  0.00
assign (resid  23 and name HN    )(resid  23 and name HG1*  )  3.80  1.90  0.00
assign (resid  23 and name HN    )(resid  23 and name HG2*  )  4.92  3.02  0.00
assign (resid  25 and name HB2   )(resid  25 and name HD*   )  3.91  2.01  0.00
assign (resid  25 and name HB2   )(resid  25 and name HE*   )  6.89  4.99  0.00
assign (resid  25 and name HB1   )(resid  25 and name HD*   )  4.47  2.57  0.00
assign (resid  25 and name HB1   )(resid  25 and name HE*   )  6.89  4.99  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   )  4.14  1.87  0.00
assign (resid  28 and name HN    )(resid  28 and name HB1   )  3.80  1.90  0.00
assign (resid  28 and name HN    )(resid  28 and name HB2   )  3.43  1.53  0.00
assign (resid  29 and name HN    )(resid  29 and name HB1   )  4.50  2.60  0.00
assign (resid  29 and name HN    )(resid  29 and name HB2   )  3.33  1.43  0.00
assign (resid  30 and name HN    )(resid  30 and name HB    )  4.20  2.30  0.00
assign (resid  30 and name HN    )(resid  30 and name HG1*  )  4.67  2.77  0.00
assign (resid  30 and name HN    )(resid  30 and name HG2*  )  4.20  2.30  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  32 and name HN    )(resid  32 and name HB2   )  3.83  1.93  0.00
assign (resid  32 and name HN    )(resid  32 and name HB1   )  3.86  1.96  0.00
assign (resid  36 and name HN    )(resid  36 and name HB2   )  3.55  1.65  0.00
assign (resid  36 and name HN    )(resid  36 and name HB1   )  3.52  1.62  0.00
assign (resid  36 and name HN    )(resid  36 and name HG    )  4.69  2.79  0.00
assign (resid  36 and name HA    )(resid  36 and name HG    )  3.02  1.12  0.00
assign (resid  36 and name HA    )(resid  36 and name HD*   )  4.50  2.60  0.00
assign (resid  37 and name HN    )(resid  37 and name HB    )  3.71  1.81  0.00
assign (resid  38 and name HN    )(resid  38 and name HA*   )  3.14  1.24  0.00
assign (resid  40 and name HN    )(resid  40 and name HB    )  3.24  1.34  0.00
assign (resid  40 and name HN    )(resid  40 and name HG2*  )  5.26  3.36  0.00
assign (resid  40 and name HN    )(resid  40 and name HG1*  )  5.71  3.81  0.00
assign (resid  40 and name HN    )(resid  40 and name HD*   )  5.63  3.73  0.00
assign (resid  41 and name HN    )(resid  41 and name HB*   )  4.97  3.07  0.00
assign (resid  41 and name HN    )(resid  41 and name HG    )  3.61  1.71  0.00
assign (resid  41 and name HN    )(resid  41 and name HD1*  )  6.53  4.63  0.00
assign (resid  41 and name HN    )(resid  41 and name HD2*  )  6.53  4.63  0.00
assign (resid  42 and name HN    )(resid  42 and name HA*   )  4.00  2.10  0.00
assign (resid  43 and name HN    )(resid  43 and name HA2   )  2.93  1.03  0.00
assign (resid  43 and name HN    )(resid  43 and name HA1   )  3.02  1.12  0.00
assign (resid  44 and name HN    )(resid  44 and name HA    )  3.52  1.62  0.00
assign (resid  44 and name HN    )(resid  44 and name HB    )  3.61  1.71  0.00
assign (resid  44 and name HN    )(resid  44 and name HG2*  )  6.09  4.19  0.00
assign (resid  44 and name HN    )(resid  44 and name HG1*  )  6.39  4.49  0.00
assign (resid  44 and name HN    )(resid  44 and name HD*   )  6.53  4.63  0.00
assign (resid  44 and name HA    )(resid  44 and name HG2*  )  5.19  3.29  0.00
assign (resid  45 and name HN    )(resid  45 and name HB*   )  5.74  3.84  0.00
assign (resid  45 and name HN    )(resid  45 and name HG    )  5.50  3.60  0.00
assign (resid  45 and name HA    )(resid  45 and name HG    )  3.05  1.15  0.00
assign (resid  45 and name HA    )(resid  45 and name HD1*  )  4.61  2.71  0.00
assign (resid  45 and name HA    )(resid  45 and name HD2*  )  5.66  3.76  0.00
! total in this range:    134
! 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 HA    )(resid   7 and name HN    )  3.50  1.60  0.00
assign (resid   6 and name HB1   )(resid   7 and name HN    )  4.10  2.20  0.00
assign (resid   6 and name HB2   )(resid   7 and name HN    )  4.20  2.30  0.00
assign (resid   6 and name HD*   )(resid   7 and name HA*   )  7.54  5.64  0.00
assign (resid   6 and name HD*   )(resid   7 and name HN    )  5.00  3.10  0.00
assign (resid   7 and name HA2   )(resid   8 and name HN    )  4.00  2.10  0.00
assign (resid   7 and name HA1   )(resid   8 and name HN    )  4.00  2.10  0.00
assign (resid   8 and name HA    )(resid   9 and name HN    )  3.20  1.30  0.00
assign (resid   8 and name HD21  )(resid   9 and name HN    )  6.50  4.60  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    )  3.36  1.46  0.00
assign (resid   9 and name HA1   )(resid  10 and name HN    )  3.53  1.63  0.00
assign (resid  10 and name HG2   )(resid  11 and name HN    )  4.85  2.95  0.00
assign (resid  10 and name HG1   )(resid  11 and name HN    )  4.88  2.98  0.00
assign (resid  10 and name HD*   )(resid  11 and name HN    )  6.39  4.49  0.00
assign (resid  11 and name HN    )(resid  12 and name HN    )  4.63  2.73  0.00
assign (resid  11 and name HB2   )(resid  12 and name HN    )  3.61  1.71  0.00
assign (resid  11 and name HB1   )(resid  12 and name HN    )  3.77  1.87  0.00
assign (resid  12 and name HN    )(resid  13 and name HN    )  2.83  0.93  0.00
assign (resid  12 and name HA    )(resid  13 and name HN    )  3.33  1.43  0.00
assign (resid  13 and name HN    )(resid  14 and name HN    )  5.53  3.63  0.00
assign (resid  13 and name HA    )(resid  14 and name HN    )  3.02  1.12  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    )  3.79  1.89  0.00
assign (resid  14 and name HB2   )(resid  15 and name HN    )  3.83  1.93  0.00
assign (resid  15 and name HN    )(resid  16 and name HN    )  3.02  1.12  0.00
assign (resid  15 and name HA    )(resid  16 and name HN    )  3.37  1.47  0.00
assign (resid  15 and name HG*   )(resid  16 and name HN    )  5.74  3.84  0.00
assign (resid  15 and name HB2   )(resid  16 and name HN    )  4.94  3.04  0.00
assign (resid  15 and name HB1   )(resid  16 and name HN    )  4.60  2.70  0.00
assign (resid  16 and name HN    )(resid  17 and name HN    )  2.80  0.90  0.00
assign (resid  16 and name HN    )(resid  17 and name HA    )  7.50  5.60  0.00
assign (resid  16 and name HN    )(resid  17 and name HB1   )  6.50  4.60  0.00
assign (resid  16 and name HN    )(resid  17 and name HB2   )  5.50  3.60  0.00
assign (resid  16 and name HA    )(resid  17 and name HN    )  3.24  1.34  0.00
assign (resid  16 and name HB1   )(resid  17 and name HN    )  4.26  2.36  0.00
assign (resid  16 and name HB2   )(resid  17 and name HN    )  3.92  2.02  0.00
assign (resid  17 and name HN    )(resid  18 and name HN    )  4.50  2.60  0.00
assign (resid  17 and name HA    )(resid  18 and name HN    )  3.00  1.10  0.00
assign (resid  17 and name HA    )(resid  18 and name HB*   )  6.30  4.40  0.00
assign (resid  17 and name HB1   )(resid  18 and name HN    )  3.15  1.25  0.00
assign (resid  17 and name HB2   )(resid  18 and name HN    )  3.52  1.62  0.00
assign (resid  18 and name HN    )(resid  19 and name HN    )  4.50  2.60  0.00
assign (resid  18 and name HA    )(resid  19 and name HN    )  3.00  1.10  0.00
assign (resid  18 and name HB2   )(resid  19 and name HN    )  3.90  2.00  0.00
assign (resid  18 and name HB1   )(resid  19 and name HN    )  3.30  1.40  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    )  4.00  2.10  0.00
assign (resid  19 and name HB2   )(resid  20 and name HN    )  3.89  1.99  0.00
assign (resid  19 and name HB1   )(resid  20 and name HN    )  3.74  1.84  0.00
assign (resid  20 and name HN    )(resid  21 and name HN    )  3.04  1.14  0.00
assign (resid  20 and name HA    )(resid  21 and name HN    )  3.86  1.96  0.00
assign (resid  20 and name HB*   )(resid  21 and name HN    )  4.97  3.07  0.00
assign (resid  20 and name HD2*  )(resid  21 and name HN    )  6.53  4.63  0.00
assign (resid  21 and name HN    )(resid  22 and name HG*   )  6.40  4.50  0.00
assign (resid  21 and name HN    )(resid  22 and name HD2   )  4.57  2.67  0.00
assign (resid  21 and name HN    )(resid  22 and name HD1   )  4.26  2.36  0.00
assign (resid  21 and name HA    )(resid  22 and name HD2   )  3.17  1.27  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 HD2   )(resid  23 and name HN    )  3.76  1.86  0.00
assign (resid  22 and name HD1   )(resid  23 and name HN    )  4.56  2.66  0.00
assign (resid  23 and name HN    )(resid  24 and name HN    )  4.57  2.67  0.00
assign (resid  23 and name HA    )(resid  24 and name HN    )  2.80  0.90  0.00
assign (resid  23 and name HA    )(resid  24 and name HB1   )  5.00  3.10  0.00
assign (resid  23 and name HA    )(resid  24 and name HB2   )  4.80  2.90  0.00
assign (resid  23 and name HB    )(resid  24 and name HN    )  5.04  3.14  0.00
assign (resid  23 and name HG1*  )(resid  24 and name HN    )  4.95  3.05  0.00
assign (resid  23 and name HG1*  )(resid  24 and name HA    )  6.31  4.41  0.00
assign (resid  23 and name HG2*  )(resid  24 and name HN    )  4.05  2.15  0.00
assign (resid  23 and name HG2*  )(resid  24 and name HA    )  6.53  4.63  0.00
assign (resid  24 and name HN    )(resid  25 and name HN    )  4.11  2.21  0.00
assign (resid  24 and name HA    )(resid  25 and name HN    )  3.02  1.12  0.00
assign (resid  24 and name HA    )(resid  25 and name HE*   )  6.39  4.49  0.00
assign (resid  24 and name HB1   )(resid  25 and name HN    )  4.82  2.92  0.00
assign (resid  24 and name HB2   )(resid  25 and name HN    )  4.51  2.61  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 HB1   )(resid  26 and name HN    )  4.14  2.24  0.00
assign (resid  26 and name HN    )(resid  27 and name HN    )  3.28  1.38  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  26 and name HG*   )(resid  27 and name HN    )  6.39  4.49  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    )  4.57  2.67  0.00
assign (resid  28 and name HA    )(resid  29 and name HN    )  2.89  0.99  0.00
assign (resid  28 and name HB1   )(resid  29 and name HN    )  3.70  1.80  0.00
assign (resid  28 and name HB2   )(resid  29 and name HN    )  4.49  2.59  0.00
assign (resid  29 and name HN    )(resid  30 and name HN    )  4.52  2.62  0.00
assign (resid  29 and name HN    )(resid  30 and name HG1*  )  6.53  4.63  0.00
assign (resid  29 and name HN    )(resid  30 and name HG2*  )  6.53  4.63  0.00
assign (resid  29 and name HA    )(resid  30 and name HN    )  2.83  0.93  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 HB1   )(resid  30 and name HN    )  3.92  2.02  0.00
assign (resid  29 and name HB1   )(resid  30 and name HA    )  4.33  2.43  0.00
assign (resid  29 and name HB1   )(resid  30 and name HG1*  )  5.88  3.98  0.00
assign (resid  29 and name HB2   )(resid  30 and name HN    )  4.17  2.27  0.00
assign (resid  30 and name HN    )(resid  31 and name HN    )  4.26  2.36  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    )  2.96  1.06  0.00
assign (resid  30 and name HB    )(resid  31 and name HA    )  5.57  3.67  0.00
assign (resid  30 and name HG1*  )(resid  31 and name HN    )  4.67  2.77  0.00
assign (resid  30 and name HG2*  )(resid  31 and name HN    )  4.36  2.46  0.00
assign (resid  30 and name HG2*  )(resid  31 and name HA    )  5.07  3.17  0.00
assign (resid  31 and name HA    )(resid  32 and name HN    )  2.89  0.99  0.00
assign (resid  31 and name HB2   )(resid  32 and name HN    )  4.50  2.60  0.00
assign (resid  31 and name HB1   )(resid  32 and name HN    )  4.50  2.60  0.00
assign (resid  32 and name HN    )(resid  33 and name HN    )  3.24  1.34  0.00
assign (resid  32 and name HA    )(resid  33 and name HN    )  4.30  2.40  0.00
assign (resid  32 and name HB2   )(resid  33 and name HN    )  4.11  2.21  0.00
assign (resid  32 and name HB1   )(resid  33 and name HN    )  4.66  2.76  0.00
assign (resid  33 and name HN    )(resid  34 and name HD2   )  5.50  3.60  0.00
assign (resid  33 and name HN    )(resid  34 and name HD1   )  5.50  3.60  0.00
assign (resid  34 and name HA    )(resid  35 and name HN    )  3.07  1.17  0.00
assign (resid  34 and name HB1   )(resid  35 and name HN    )  4.85  2.95  0.00
assign (resid  34 and name HB2   )(resid  35 and name HN    )  4.76  2.86  0.00
assign (resid  34 and name HG*   )(resid  35 and name HN    )  6.40  4.50  0.00
assign (resid  34 and name HD2   )(resid  35 and name HN    )  5.50  3.60  0.00
assign (resid  35 and name HN    )(resid  36 and name HN    )  3.52  1.62  0.00
assign (resid  35 and name HA*   )(resid  36 and name HN    )  3.91  2.01  0.00
assign (resid  36 and name HA    )(resid  37 and name HN    )  3.05  1.15  0.00
assign (resid  37 and name HB    )(resid  38 and name HN    )  4.73  2.83  0.00
assign (resid  37 and name HB    )(resid  38 and name HA*   )  4.33  2.43  0.00
assign (resid  39 and name HA*   )(resid  40 and name HN    )  3.91  2.01  0.00
assign (resid  40 and name HN    )(resid  41 and name HN    )  3.61  1.71  0.00
assign (resid  40 and name HA    )(resid  41 and name HN    )  3.34  1.44  0.00
assign (resid  40 and name HB    )(resid  41 and name HN    )  4.33  2.43  0.00
assign (resid  40 and name HG2*  )(resid  41 and name HN    )  5.57  3.67  0.00
assign (resid  41 and name HA    )(resid  42 and name HN    )  3.01  1.11  0.00
assign (resid  42 and name HN    )(resid  43 and name HN    )  3.79  1.89  0.00
assign (resid  43 and name HN    )(resid  44 and name HN    )  4.01  2.11  0.00
assign (resid  43 and name HA2   )(resid  44 and name HN    )  3.30  1.40  0.00
assign (resid  43 and name HA1   )(resid  44 and name HN    )  3.45  1.55  0.00
assign (resid  44 and name HB    )(resid  45 and name HN    )  5.32  3.42  0.00
! total in this range:    173
! 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 HB1   )(resid   8 and name HN    )  4.50  2.60  0.00
assign (resid   6 and name HB2   )(resid   8 and name HN    )  4.50  2.60  0.00
assign (resid   8 and name HD21  )(resid  10 and name HG2   )  7.25  5.35  0.00
assign (resid   8 and name HD21  )(resid  10 and name HG1   )  7.25  5.35  0.00
assign (resid   8 and name HD22  )(resid  10 and name HG2   )  7.25  5.35  0.00
assign (resid   8 and name HD22  )(resid  10 and name HG1   )  7.25  5.35  0.00
assign (resid   8 and name HD22  )(resid  10 and name HD*   )  8.50  6.60  0.00
assign (resid  11 and name HB2   )(resid  13 and name HN    )  4.14  2.24  0.00
assign (resid  11 and name HB1   )(resid  13 and name HN    )  4.30  2.40  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    )  3.30  1.40  0.00
assign (resid  18 and name HB2   )(resid  20 and name HN    )  4.54  2.64  0.00
assign (resid  18 and name HB1   )(resid  20 and name HN    )  4.57  2.67  0.00
assign (resid  19 and name HN    )(resid  21 and name HN    )  4.45  2.55  0.00
assign (resid  19 and name HA    )(resid  21 and name HN    )  4.26  2.36  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    )  6.37  4.47  0.00
assign (resid  23 and name HG2*  )(resid  25 and name HN    )  5.78  3.88  0.00
assign (resid  23 and name HG2*  )(resid  25 and name HA    )  6.22  4.32  0.00
assign (resid  23 and name HG2*  )(resid  25 and name HD*   )  7.42  5.52  0.00
assign (resid  25 and name HN    )(resid  27 and name HN    )  5.50  3.60  0.00
assign (resid  25 and name HN    )(resid  27 and name HA*   )  6.33  4.43  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    )  5.50  3.60  0.00
assign (resid  26 and name HA    )(resid  28 and name HN    )  5.07  3.17  0.00
assign (resid  28 and name HB1   )(resid  30 and name HG1*  )  6.00  4.10  0.00
assign (resid  28 and name HB2   )(resid  30 and name HG1*  )  5.50  3.60  0.00
assign (resid  30 and name HG2*  )(resid  32 and name HN    )  5.54  3.64  0.00

! total in this range:     31
! range |i-j| =     3
assign (resid  13 and name HN    )(resid  16 and name HN    )  3.76  1.86  0.00
assign (resid  13 and name HN    )(resid  16 and name HB2   )  3.77  1.87  0.00
assign (resid  13 and name HN    )(resid  16 and name HB1   )  4.50  2.60  0.00
assign (resid  18 and name HN    )(resid  21 and name HN    )  4.69  2.79  0.00
assign (resid  18 and name HB2   )(resid  21 and name HN    )  4.98  3.08  0.00
assign (resid  18 and name HB1   )(resid  21 and name HN    )  5.07  3.17  0.00
assign (resid  25 and name HN    )(resid  28 and name HN    )  3.28  1.38  0.00
assign (resid  25 and name HN    )(resid  28 and name HB2   )  5.50  3.60  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:     21
! range |i-j| =     4
assign (resid   6 and name HB2   )(resid  10 and name HN    )  5.50  3.60  0.00
assign (resid  12 and name HN    )(resid  16 and name HN    )  4.38  2.48  0.00
assign (resid  12 and name HN    )(resid  16 and name HA    )  4.69  2.79  0.00
assign (resid  12 and name HN    )(resid  16 and name HB1   )  4.05  2.15  0.00
assign (resid  12 and name HN    )(resid  16 and name HB2   )  3.83  1.93  0.00
assign (resid  25 and name HN    )(resid  29 and name HA    )  3.36  1.46  0.00
! total in this range:      6
! range |i-j| =     5
assign (resid  11 and name HB2   )(resid  16 and name HN    )  5.50  3.60  0.00
assign (resid  11 and name HB1   )(resid  16 and name HN    )  5.50  3.60  0.00
assign (resid  11 and name HB1   )(resid  16 and name HB2   )  4.50  2.60  0.00
assign (resid  24 and name HA    )(resid  29 and name HA    )  4.50  2.60  0.00
assign (resid  24 and name HA    )(resid  29 and name HB1   )  6.00  4.10  0.00
assign (resid  24 and name HA    )(resid  29 and name HB2   )  6.39  4.49  0.00
assign (resid  25 and name HN    )(resid  30 and name HN    )  4.33  2.43  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*  )  6.00  4.10  0.00
! total in this range:      9
! range |i-j| =     6
assign (resid  23 and name HN    )(resid  29 and name HA    )  4.57  2.67  0.00
assign (resid  23 and name HG2*  )(resid  29 and name HA    )  6.53  4.63  0.00

assign (resid  24 and name HA    )(resid  30 and name HN    )  3.76  1.86  0.00
! total in this range:      3
! range |i-j| =     7
assign (resid  23 and name HN    )(resid  30 and name HN    )  3.27  1.37  0.00
assign (resid  23 and name HB    )(resid  30 and name HN    )  4.80  2.60  0.00
assign (resid  23 and name HG1*  )(resid  30 and name HN    )  5.50  2.55  0.00
assign (resid  23 and name HG2*  )(resid  30 and name HN    )  6.03  4.13  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:      8
! range |i-j| =     8
assign (resid  23 and name HN    )(resid  31 and name HA    )  4.23  2.33  0.00
! hydrogen bond
!assign (resid  14 and name HD22  )(resid  22 and name O     )  2.30  0.20  0.00
! hydrogen bond
!assign (resid  14 and name ND2   )(resid  22 and name O     )  3.30  0.30  0.00
! total in this range:      3
! range |i-j| =     9
assign (resid  14 and name HB1   )(resid  23 and name HA    )  6.00  4.10  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 HG2*  )(resid  30 and name HA    )  4.54  2.64  0.00
assign (resid  22 and name HD2   )(resid  31 and name HA    )  3.55  1.65  0.00
assign (resid  22 and name HD1   )(resid  31 and name HA    )  3.92  2.02  0.00
assign (resid  23 and name HG2*  )(resid  32 and name HA    )  6.53  4.63  0.00
assign (resid  30 and name HA    )(resid  21 and name HG2*  )  3.50  1.60  0.00
assign (resid  30 and name HB    )(resid  21 and name HG2*  )  5.50  3.60  0.00
! total in this range:     14
! range |i-j| =    10
assign (resid  14 and name HN    )(resid  24 and name HB1   )  6.00  4.10  0.00
assign (resid  14 and name HN    )(resid  24 and name HB2   )  6.00  4.10  0.00
assign (resid  14 and name HA    )(resid  24 and name HN    )  3.60  1.70  0.00
assign (resid  14 and name HA    )(resid  24 and name HB1   )  4.05  2.15  0.00
assign (resid  14 and name HA    )(resid  24 and name HB2   )  3.58  1.68  0.00
assign (resid  14 and name HB1   )(resid  24 and name HN    )  6.00  4.10  0.00
assign (resid  14 and name HD22  )(resid  24 and name HN    )  5.50  3.60  0.00
assign (resid  21 and name HN    )(resid  31 and name HA    )  5.85  3.95  0.00
assign (resid  21 and name HA    )(resid  31 and name HA    )  3.05  1.15  0.00
assign (resid  21 and name HA    )(resid  31 and name HB2   )  6.00  4.10  0.00
assign (resid  21 and name HB    )(resid  31 and name HN    )  6.19  4.29  0.00
assign (resid  21 and name HB    )(resid  31 and name HA    )  5.01  3.11  0.00
assign (resid  21 and name HG2*  )(resid  31 and name HN    )  7.00  5.10  0.00
assign (resid  22 and name HG2   )(resid  32 and name HN    )  5.50  3.60  0.00
assign (resid  22 and name HG1   )(resid  32 and name HN    )  6.00  4.10  0.00
assign (resid  22 and name HD2   )(resid  32 and name HN    )  3.54  1.64  0.00
assign (resid  22 and name HD1   )(resid  32 and name HN    )  4.86  2.96  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 HB1   )  4.17  2.27  0.00
assign (resid  13 and name HA    )(resid  24 and name HB2   )  4.85  2.95  0.00
assign (resid  21 and name HA    )(resid  32 and name HN    )  3.73  1.83  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 HA    )(resid  29 and name HB2   )  5.50  3.60  0.00
assign (resid  17 and name HB1   )(resid  29 and name HB1   )  5.32  3.42  0.00
assign (resid  17 and name HB1   )(resid  29 and name HB2   )  4.50  2.60  0.00
assign (resid  17 and name HB2   )(resid  29 and name HA    )  5.50  3.60  0.00
! total in this range:      5
! 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   )  4.54  2.64  0.00
assign (resid  11 and name HB1   )(resid  24 and name HB2   )  5.00  3.10  0.00
! total in this range:      4
! 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   3 and name HB*   )(resid  18 and name HB2   )  5.50  3.60  0.00
!assign (resid   3 and name HB*   )(resid  18 and name HB1   )  6.50  4.60  0.00
assign (resid   4 and name HB1   )(resid  19 and name HN    )  5.50  3.60  0.00
! total in this range:      3
! range |i-j| =    16
assign (resid  11 and name HN    )(resid  27 and name HA*   )  4.50  2.60  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    )  3.28  1.38  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  10 and name HA    )(resid  28 and name HN    )  6.04  4.14  0.00
assign (resid  11 and name HN    )(resid  29 and name HN    )  4.60  2.70  0.00
! total in this range:      3
! range |i-j| =    19
assign (resid  10 and name HA    )(resid  29 and name HN    )  4.00  2.10  0.00
assign (resid  10 and name HA    )(resid  29 and name HN    )  4.20  2.30  0.00
! total in this range:      2
! range |i-j| =    20
assign (resid   9 and name HA*   )(resid  29 and name HN    )  5.00  3.10  0.00
assign (resid   9 and name HA1   )(resid  29 and name HB2   )  5.50  3.60  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:      4

! total constraints:      451
set echo=true end
set wrnlev=5 end
!!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
!! 13 SER
!! assign (resid   12 and name c )   (resid  13 and name n ) 
!!        (resid   13 and name ca)   (resid  13 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
!! 31 SER
 assign (resid  30 and name c )   (resid   31 and name n ) 
        (resid  31 and name ca)   (resid   31 and name c )  1.0 -100.0 80.0 2
!! 32 SER
 assign (resid  31 and name c )   (resid   32 and name n ) 
        (resid  32 and name ca)   (resid   32 and name c )  1.0 -100.0 80.0 2
!! 41 LEU
 assign (resid  40 and name c )   (resid   41 and name n ) 
        (resid  41 and name ca)   (resid   41 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

!! phi restraints: 8