*HEADER    VIRUS/VIRAL PROTEIN                     30-DEC-02   1NIZ              
*TITLE     NMR STRUCTURE OF A V3 (MN ISOLATE) PEPTIDE BOUND TO 447-52D,          
*TITLE    2 A HUMAN HIV-1 NEUTRALIZING ANTIBODY                                  
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: EXTERIOR MEMBRANE GLYCOPROTEIN(GP120);                     
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: V3 LOOP (RESIDUES 309-324);                                
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1;            
*SOURCE   3 ORGANISM_COMMON: MN ISOLATE;                                         
*SOURCE   4 GENE: ENV;                                                           
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS;                            
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET11D                                    
*KEYWDS    PEPTIDE-ANTIBODY COMPLEX, B-HAIRPIN                                   
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.SHARON, N.KESSLER, R.LEVY, S.ZOLLA-PAZNER, M.GORLACH,               
*AUTHOR   2 J.ANGLISTER                                                          
*REVDAT   1   25-FEB-03 1NIZ    0                                                


!! 13C-NOESY constrains
  assign (resid  5 and  name HA  )(resid  5 and  name HE1 )  4.15  2.35  1.25
  assign (resid  5 and  name HA  )(resid  5 and  name HE2 )  4.15  2.35  1.25
  assign (resid  5 and  name HA  )(resid  7 and  name HG1#)  4.11  2.31  1.23
  assign (resid  5 and  name HA  )(resid  7 and  name HD# )  4.45  2.65  1.34
  assign (resid  5 and  name HA  )(resid  6 and  name HA  )  3.88  2.08  1.16
  assign (resid  5 and  name HB# )(resid  7 and  name HD# )  4.14  2.34  1.24
  assign (resid  5 and  name HB# )(resid  7 and  name HG11)  4.23  2.43  1.27
  assign (resid  5 and  name HB# )(resid  7 and  name HG12)  4.23  2.43  1.27
  assign (resid  5 and  name HB# )(resid  5 and  name HE# )  4.46  2.66  1.34
  assign (resid  5 and  name HB# )(resid  5 and  name HA  )  3.14  1.34  0.94
  assign (resid  5 and  name HB# )(resid  5 and  name HG1 )  3.22  1.42  0.97
  assign (resid  5 and  name HB# )(resid  5 and  name HG2 )  3.22  1.42  0.97
  assign (resid  5 and  name HB# )(resid  6 and  name HA  )  3.47  1.67  1.04
  assign (resid  5 and  name HB# )(resid 18 and  name HG2#)  5.04  3.24  1.51
  assign (resid  5 and  name HD# )(resid  7 and  name HD# )  3.87  2.07  1.16
  assign (resid  5 and  name HD# )(resid  5 and  name HA  )  3.49  1.69  1.05
  assign (resid  5 and  name HD# )(resid  6 and  name HA  )  4.30  2.50  1.29
  assign (resid  5 and  name HE# )(resid  7 and  name HD# )  4.63  2.83  1.39
  assign (resid  5 and  name HE# )(resid 16 and  name HE# )  4.46  2.66  1.34
  assign (resid  5 and  name HE# )(resid 18 and  name HB  )  3.80  2.00  1.14
  assign (resid  5 and  name HE# )(resid  5 and  name HD# )  3.28  1.48  0.98
  assign (resid  5 and  name HE# )(resid  5 and  name HG1 )  3.17  1.37  0.95
  assign (resid  5 and  name HE# )(resid  5 and  name HG2 )  3.17  1.37  0.95
  assign (resid  5 and  name HE# )(resid  6 and  name HA  )  4.43  2.63  1.33
  assign (resid  5 and  name HG1 )(resid  7 and  name HD# )  4.01  2.21  1.20
  assign (resid  5 and  name HG1 )(resid  7 and  name HG# )  4.48  2.68  1.34
  assign (resid  5 and  name HG1 )(resid  5 and  name HA  )  3.07  1.27  0.92
  assign (resid  5 and  name HG1 )(resid  5 and  name HB# )  3.07  1.27  0.92
  assign (resid  5 and  name HG# )(resid 18 and  name HG2#)  3.77  1.97  1.13
  assign (resid  5 and  name HG# )(resid  7 and  name HG1#)  4.17  2.37  1.25
  assign (resid  5 and  name HG2 )(resid  7 and  name HD# )  4.01  2.21  1.20
  assign (resid  5 and  name HG2 )(resid  7 and  name HG# )  4.48  2.68  1.34
  assign (resid  5 and  name HG2 )(resid  5 and  name HA  )  3.07  1.27  0.92
  assign (resid  5 and  name HG2 )(resid  5 and  name HB# )  3.07  1.27  0.92
  assign (resid  5 and  name HG# )(resid  5 and  name HE# )  3.54  1.74  1.06
  assign (resid  6 and  name HA  )(resid  6 and  name HD1 )  3.82  2.02  1.15
  assign (resid  6 and  name HA  )(resid  6 and  name HD2 )  3.82  2.02  1.15
  assign (resid  6 and  name HB1 )(resid  6 and  name HA  )  3.37  1.57  1.01
  assign (resid  6 and  name HB2 )(resid  6 and  name HB1 )  2.93  1.13  0.88
  assign (resid  6 and  name HB1 )(resid  6 and  name HD1 )  4.10  2.30  1.23
  assign (resid  6 and  name HB1 )(resid  6 and  name HD2 )  4.10  2.30  1.23
  assign (resid  6 and  name HB1 )(resid  6 and  name HG# )  3.29  1.49  0.99
  assign (resid  6 and  name HB2 )(resid  6 and  name HA  )  3.37  1.57  1.01
  assign (resid  6 and  name HB1 )(resid  6 and  name HB2 )  2.93  1.13  0.88
  assign (resid  6 and  name HB2 )(resid  6 and  name HD1 )  4.10  2.30  1.23
  assign (resid  6 and  name HB2 )(resid  6 and  name HD2 )  4.10  2.30  1.23
  assign (resid  6 and  name HB2 )(resid  6 and  name HG# )  3.29  1.49  0.99
  assign (resid  6 and  name HD1 )(resid  6 and  name HG1 )  3.04  1.24  0.91
  assign (resid  6 and  name HD1 )(resid  6 and  name HG2 )  3.04  1.24  0.91
  assign (resid  6 and  name HD2 )(resid  6 and  name HG1 )  3.04  1.24  0.91
  assign (resid  6 and  name HD2 )(resid  6 and  name HG2 )  3.04  1.24  0.91
  assign (resid  6 and  name HG1 )(resid  6 and  name HA  )  3.42  1.62  1.03
  assign (resid  6 and  name HG1 )(resid  6 and  name HB# )  3.19  1.39  0.96
  assign (resid  6 and  name HG1 )(resid  6 and  name HG2 )  2.68  0.88  0.81
  assign (resid  6 and  name HG2 )(resid  6 and  name HA  )  3.42  1.62  1.03
  assign (resid  6 and  name HG2 )(resid  6 and  name HB# )  3.19  1.39  0.96
  assign (resid  7 and  name HA  )(resid 16 and  name HA  )  4.16  2.36  1.25
  assign (resid  7 and  name HA  )(resid 7  and  name HD# )  3.42  1.62  1.03
  assign (resid  7 and  name HA  )(resid 7  and  name HG2#)  3.23  1.43  0.97
  assign (resid  7 and  name HA  )(resid 9  and  name HD# )  4.59  2.79  1.38
  assign (resid  7 and  name HA  )(resid 18 and  name HG2#)  4.11  2.31  1.23
  assign (resid  7 and  name HA  )(resid 16 and  name HE# )  4.43  2.63  1.33
  assign (resid  7 and  name HB  )(resid 16 and  name HB# )  4.27  2.47  1.28
  assign (resid  7 and  name HB  )(resid 7  and  name HA  )  3.40  1.60  1.02
  assign (resid  7 and  name HB  )(resid 7  and  name HD# )  3.71  1.91  1.11
  assign (resid  7 and  name HB  )(resid 7  and  name HG11)  3.28  1.48  0.98
  assign (resid  7 and  name HB  )(resid 7  and  name HG12)  3.28  1.48  0.98
  assign (resid  7 and  name HB  )(resid 16 and  name HE# )  4.10  2.30  1.23
  assign (resid  7 and  name HB  )(resid 9  and  name HD# )  4.52  2.72  1.36
  assign (resid  7 and  name HD# )(resid 16 and  name HE# )  3.65  1.85  1.09
  assign (resid  7 and  name HD# )(resid 16 and  name HD# )  4.06  2.26  1.22
  assign (resid  7 and  name HD# )(resid 16 and  name HA  )  4.57  2.77  1.37
  assign (resid  7 and  name HD# )(resid 18 and  name HG2#)  4.05  2.25  1.22
  assign (resid  7 and  name HG11)(resid 16 and  name HE# )  4.19  2.39  1.26
  assign (resid  7 and  name HG11)(resid 16 and  name HB# )  4.07  2.27  1.22
  assign (resid  7 and  name HG11)(resid 7  and  name HA  )  3.27  1.47  0.98
  assign (resid  7 and  name HG11)(resid 7  and  name HD# )  3.27  1.47  0.98
  assign (resid  7 and  name HG11)(resid 7  and  name HG12)  2.37  0.57  0.71
  assign (resid  7 and  name HG1#)(resid 7  and  name HG2#)  2.96  1.16  0.89
  assign (resid  7 and  name HG1#)(resid 16 and  name HD# )  4.25  2.45  1.28
  assign (resid  7 and  name HG12)(resid 16 and  name HE# )  4.19  2.39  1.26
  assign (resid  7 and  name HG12)(resid 16 and  name HB# )  4.07  2.27  1.22
  assign (resid  7 and  name HG12)(resid  7 and  name HA  )  3.27  1.47  0.98
  assign (resid  7 and  name HG12)(resid  7 and  name HD# )  3.27  1.47  0.98
  assign (resid  7 and  name HG12)(resid  7 and  name HG11)  2.37  0.57  0.71
  assign (resid  7 and  name HG2#)(resid  7 and  name HB  )  3.10  1.30  0.93
  assign (resid  7 and  name HG2#)(resid  7 and  name HD# )  3.51  1.71  1.05
  assign (resid  7 and  name HG2#)(resid  7 and  name HG1#)  3.06  1.26  0.92
  assign (resid  7 and  name HG2#)(resid 16 and  name HA  )  4.32  2.52  1.30
  assign (resid  7 and  name HG2#)(resid 16 and  name HE# )  3.86  2.06  1.16
  assign (resid  8 and  name HB1 )(resid 8  and  name HD2 )  4.11  2.31  1.23
  assign (resid  8 and  name HB1 )(resid 8  and  name HA  )  3.99  2.19  1.20
  assign (resid  8 and  name HB1 )(resid 8  and  name HB2 )  3.36  1.56  1.01
  assign (resid  8 and  name HB2 )(resid 8  and  name HD2 )  4.11  2.31  1.23
  assign (resid  8 and  name HB2 )(resid 8  and  name HA  )  3.99  2.19  1.20
  assign (resid  8 and  name HB2 )(resid 8  and  name HB1 )  3.36  1.56  1.01
  assign (resid  9 and  name HA  )(resid 10 and  name HA# )  4.42  2.62  1.33
  assign (resid  9 and  name HA  )(resid  9 and  name HB  )  3.44  1.64  1.03
  assign (resid  9 and  name HA  )(resid  9 and  name HG1#)  3.12  1.32  0.94
  assign (resid  9 and  name HB  )(resid  9 and  name HD# )  3.97  2.17  1.19
  assign (resid  9 and  name HB  )(resid  9 and  name HG2#)  3.48  1.68  1.04
  assign (resid  9 and  name HD# )(resid 8  and  name HA  )  3.78  1.98  1.13
  assign (resid  9 and  name HD# )(resid 9  and  name HA  )  3.50  1.70  1.05
  assign (resid  9 and  name HD# )(resid 16 and  name HB# )  3.91  2.11  1.17
  assign (resid  9 and  name HD# )(resid 15 and  name HB# )  3.93  2.13  1.18
  assign (resid  9 and  name HD# )(resid 16 and  name HA  )  4.51  2.71  1.35
  assign (resid  9 and  name HD# )(resid 9  and  name HB  )  3.31  1.51  0.99
  assign (resid  9 and  name HG11)(resid 9  and  name HB  )  3.61  1.81  1.08
  assign (resid  9 and  name HG11)(resid 9  and  name HD# )  3.46  1.66  1.04
  assign (resid  9 and  name HG12)(resid 9  and  name HD# )  3.47  1.67  1.04
  assign (resid  9 and  name HG12)(resid 9  and  name HA  )  3.24  1.44  0.97
  assign (resid  9 and  name HG12)(resid 9  and  name HB  )  3.61  1.81  1.08
  assign (resid  9 and  name HG11)(resid 9  and  name HG12)  2.60  0.80  0.78
  assign (resid  9 and  name HG2#)(resid  9 and  name HG1#)  3.37  1.57  1.01
  assign (resid  9 and  name HG2#)(resid 10 and  name HA1 )  4.34  2.54  1.30
  assign (resid  9 and  name HG2#)(resid 10 and  name HA2 )  4.34  2.54  1.30
  assign (resid  9 and  name HG2#)(resid 9  and  name HA  )  3.18  1.38  0.95
  assign (resid  9 and  name HG2#)(resid 9  and  name HD# )  3.53  1.73  1.06
  assign (resid 10 and  name HA# )(resid 15 and  name HE# )  4.60  2.80  1.38
  assign (resid 10 and  name HA1 )(resid 10 and  name HA2 )  3.21  1.41  0.96
  assign (resid 10 and  name HA1 )(resid 11 and  name HD# )  4.15  2.35  1.25
  assign (resid 10 and  name HA2 )(resid 13 and  name HD# )  3.79  1.99  1.14
  assign (resid 10 and  name HA2 )(resid 11 and  name HA  )  4.27  2.47  1.28
  assign (resid 10 and  name HA2 )(resid 11 and  name HD# )  4.15  2.35  1.25
  assign (resid 10 and  name HA1 )(resid 13 and  name HD# )  3.79  1.99  1.14
  assign (resid 10 and  name HA1 )(resid 11 and  name HA  )  4.27  2.47  1.28
  assign (resid 11 and  name HA  )(resid 13 and  name HD# )  2.91  1.11  0.87
  assign (resid 11 and  name HA  )(resid 13 and  name HG# )  3.99  2.19  1.20
  assign (resid 11 and  name HB1 )(resid 11 and  name HD# )  3.81  2.01  1.14
  assign (resid 11 and  name HB1 )(resid 11 and  name HA  )  3.44  1.64  1.03
  assign (resid 11 and  name HB1 )(resid 11 and  name HB2 )  3.37  1.57  1.01
  assign (resid 11 and  name HB1 )(resid 13 and  name HG# )  3.69  1.89  1.11
  assign (resid 11 and  name HB2 )(resid 11 and  name HD# )  3.81  2.01  1.14
  assign (resid 11 and  name HB# )(resid 13 and  name HD# )  3.67  1.87  1.10
  assign (resid 11 and  name HB2 )(resid 11 and  name HA  )  3.44  1.64  1.03
  assign (resid 11 and  name HB2 )(resid 13 and  name HG# )  3.69  1.89  1.11
  assign (resid 13 and  name HA  )(resid 13 and  name HG1 )  3.76  1.96  1.13
  assign (resid 13 and  name HA  )(resid 11 and  name HD# )  4.17  2.37  1.25
  assign (resid 13 and  name HA  )(resid 14 and  name HA  )  4.04  2.24  1.21
  assign (resid 13 and  name HA  )(resid 14 and  name HB# )  3.85  2.05  1.16
  assign (resid 13 and  name HA  )(resid 13 and  name HD# )  4.19  2.39  1.26
  assign (resid 13 and  name HA  )(resid 13 and  name HG2 )  3.76  1.96  1.13
  assign (resid 13 and  name HB1 )(resid 11 and  name HD# )  3.90  2.10  1.17
  assign (resid 13 and  name HB1 )(resid 13 and  name HA  )  4.01  2.21  1.20
  assign (resid 13 and  name HB1 )(resid 13 and  name HB2 )  3.51  1.71  1.05
  assign (resid 13 and  name HB1 )(resid 13 and  name HG# )  3.98  2.18  1.19
  assign (resid 13 and  name HB2 )(resid 11 and  name HD# )  3.90  2.10  1.17
  assign (resid 13 and  name HB2 )(resid 13 and  name HG# )  3.98  2.18  1.19
  assign (resid 13 and  name HB2 )(resid 13 and  name HA  )  4.01  2.21  1.20
  assign (resid 13 and  name HD1 )(resid 10 and  name HA# )  3.81  2.01  1.14
  assign (resid 13 and  name HD1 )(resid 13 and  name HD2 )  3.29  1.49  0.99
  assign (resid 13 and  name HD1 )(resid 13 and  name HG# )  3.73  1.93  1.12
  assign (resid 13 and  name HD2 )(resid 10 and  name HA# )  3.81  2.01  1.14
  assign (resid 13 and  name HD2 )(resid 13 and  name HG# )  3.73  1.93  1.12
  assign (resid 13 and  name HG1 )(resid 10 and  name HA# )  4.17  2.37  1.25
  assign (resid 13 and  name HG1 )(resid 13 and  name HG2 )  4.00  2.20  1.20
  assign (resid 13 and  name HG2 )(resid 10 and  name HA# )  4.17  2.37  1.25
  assign (resid 14 and  name HA  )(resid 14 and  name HB# )  2.68  0.88  0.80
  assign (resid 14 and  name HB# )(resid 16 and  name HD# )  4.31  2.51  1.29
  assign (resid 15 and  name HA  )(resid 15 and  name HD# )  3.71  1.91  1.11
  assign (resid 15 and  name HA  )(resid 15 and  name HE# )  4.37  2.57  1.31
  assign (resid 15 and  name HA  )(resid 14 and  name HA  )  3.66  1.86  1.10
  assign (resid 15 and  name HA  )(resid 14 and  name HB# )  4.19  2.39  1.26
  assign (resid 15 and  name HA  )(resid  9 and  name HG# )  4.54  2.74  1.36
  assign (resid 15 and  name HB# )(resid 14 and  name HB# )  4.76  2.96  1.43
  assign (resid 15 and  name HB# )(resid 15 and  name HA  )  2.99  1.19  0.90
  assign (resid 15 and  name HB# )(resid 15 and  name HD# )  3.93  2.13  1.18
  assign (resid 15 and  name HB# )(resid 15 and  name HE# )  4.60  2.80  1.38
  assign (resid 15 and  name HB# )(resid 15 and  name HZ# )  4.45  2.65  1.33
  assign (resid 15 and  name HB# )(resid  9 and  name HG2#)  4.98  3.18  1.49
  assign (resid 15 and  name HB# )(resid 17 and  name HG2#)  5.10  3.30  1.53
  assign (resid 16 and  name HA  )(resid 16 and  name HE# )  3.90  2.10  1.17
  assign (resid 16 and  name HA  )(resid 16 and  name HD# )  3.45  1.65  1.04
  assign (resid 16 and  name HA  )(resid 17 and  name HG2#)  4.30  2.50  1.29
  assign (resid 16 and  name HA  )(resid 7  and  name HG1#)  4.17  2.37  1.25
  assign (resid 16 and  name HA  )(resid 7  and  name HB  )  4.37  2.57  1.31
  assign (resid 16 and  name HA  )(resid 16 and  name HB1 )  2.69  0.89  0.81
  assign (resid 16 and  name HA  )(resid 16 and  name HB2 )  2.69  0.89  0.81
  assign (resid 16 and  name HB1 )(resid 16 and  name HD# )  3.64  1.84  1.09
  assign (resid 16 and  name HB1 )(resid 16 and  name HE# )  4.06  2.26  1.22
  assign (resid 16 and  name HB1 )(resid 16 and  name HA  )  2.91  1.11  0.87
  assign (resid 16 and  name HB2 )(resid 16 and  name HD# )  3.64  1.84  1.09
  assign (resid 16 and  name HB2 )(resid 16 and  name HE# )  4.06  2.26  1.22
  assign (resid 16 and  name HB2 )(resid 16 and  name HA  )  2.91  1.11  0.87
  assign (resid 17 and  name HA  )(resid 16 and  name HE# )  4.00  2.20  1.20
  assign (resid 17 and  name HA  )(resid 17 and  name HG2#)  2.89  1.09  0.87
  assign (resid 17 and  name HA  )(resid 16 and  name HA  )  4.00  2.20  1.20
  assign (resid 17 and  name HA  )(resid 16 and  name HB1 )  4.56  2.76  1.37
  assign (resid 17 and  name HA  )(resid 16 and  name HB2 )  4.56  2.76  1.37
  assign (resid 17 and  name HB  )(resid 17 and  name HA  )  2.21  0.41  0.66
  assign (resid 17 and  name HB  )(resid 17 and  name HG2#)  2.65  0.85  0.79
  assign (resid 17 and  name HG2#)(resid 17 and  name HB  )  2.52  0.72  0.76
  assign (resid 17 and  name HG2#)(resid 16 and  name HA# )  3.77  1.97  1.13
  assign (resid 18 and  name HA  )(resid 7 and  name HG11  )  4.46  2.66  1.34
  assign (resid 18 and  name HA  )(resid 7 and  name HG1#  )  3.99  2.19  1.20
  assign (resid 18 and  name HA  )(resid 7 and  name HG12  )  4.46  2.66  1.34
  assign (resid 18 and  name HA  )(resid 5 and  name HG2   )  4.14  2.34  1.2
  assign (resid 18 and  name HB  )(resid 5  and  name HG1  )  4.23  2.43  1.27
  assign (resid 18 and  name HB  )(resid 5  and  name HG2  )  4.23  2.43  1.27
  assign (resid 18 and  name HB  )(resid 5  and  name HD#  )  3.97  2.17  1.19
  assign (resid 18 and  name HB  )(resid 5  and  name HB#  )  4.11  2.31  1.23
  assign (resid 18 and  name HB  )(resid 18 and  name HA   )  2.27  0.47  0.68
  assign (resid 18 and  name HG2#)(resid  5 and  name HE1  )  3.92  2.12  1.18
  assign (resid 18 and  name HG2#)(resid  5 and  name HE2  )  3.92  2.12  1.18
  assign (resid 18 and  name HG2#)(resid 16 and  name HD#  )  4.35  2.55  1.30
  assign (resid 18 and  name HG2#)(resid 16 and  name HE#  )  4.00  2.20  1.20

!! 15N NOESY constraints
  assign (resid 5  and  name HN)(resid 5  and  name HD2  ) 4.41  2.61  1.32
  assign (resid 5  and  name HN)(resid 5  and  name HD1  ) 4.41  2.61  1.32
  assign (resid 5  and  name HN)(resid 5  and  name HA   ) 2.32  0.52  0.70
  assign (resid 5  and  name HN)(resid 5  and  name HB#  ) 2.52  0.72  0.75
  assign (resid 5  and  name HN)(resid 5  and  name HG#  ) 2.80  1.00  0.84
  assign (resid 6  and  name HN)(resid 7  and  name HD#  ) 4.87  3.07  1.46
  assign (resid 6  and  name HN)(resid 6  and  name HD#  ) 4.08  2.28  1.22
  assign (resid 6  and  name HN)(resid 5  and  name HA   ) 2.41  0.61  0.72
  assign (resid 6  and  name HN)(resid 18 and  name HA   ) 3.68  1.88  1.10
  assign (resid 6  and  name HN)(resid 7  and  name HN   ) 3.91  2.11  1.17
  assign (resid 6  and  name HN)(resid 6  and  name HA   ) 3.48  1.68  1.04
  assign (resid 6  and  name HN)(resid 6  and  name HB2  ) 3.35  1.55  1.01
  assign (resid 6  and  name HN)(resid 6  and  name HB1  ) 3.35  1.55  1.01
  assign (resid 7  and  name HN)(resid 8  and  name HN  ) 4.35  2.55  1.31
  assign (resid 7  and  name HN)(resid 6  and  name HA  ) 2.51  0.71  0.75
  assign (resid 7  and  name HN)(resid 7  and  name HA  ) 3.39  1.59  1.02
  assign (resid 7  and  name HN)(resid 6  and  name HB#  ) 3.43  1.63  1.03
  assign (resid 7  and  name HN)(resid 7  and  name HB  ) 2.88  1.08  0.86
  assign (resid 7  and  name HN)(resid 7  and  name HG1# ) 3.29  1.49  0.99
  assign (resid 7  and  name HN)(resid 7  and  name HG2# ) 4.07  2.27  1.22
  assign (resid 7  and  name HN)(resid 7  and  name HD#  ) 4.12  2.32  1.24
  assign (resid 8  and  name HN)(resid 8  and  name HD2  ) 3.42  1.62  1.02
  assign (resid 8  and  name HN)(resid 8  and  name HA  ) 3.64  1.84  1.09
  assign (resid 8  and  name HN)(resid 16 and  name HA   ) 3.78  1.98  1.13
  assign (resid 8  and  name HN)(resid 7  and  name HA  ) 2.50  0.70  0.75
  assign (resid 8  and  name HN)(resid 8  and  name HB1  ) 3.18  1.38  0.95
  assign (resid 8  and  name HN)(resid 8  and  name HB2  ) 3.45  1.65  1.40
  assign (resid 8  and  name HN)(resid 7  and  name HG1# ) 3.70  1.90  1.11
  assign (resid 8  and  name HN)(resid 7  and  name HG2# ) 3.55  1.75  1.06
  assign (resid 8  and  name HN)(resid 7  and  name HD#  ) 4.29  2.49  1.29
  assign (resid 8  and  name HN)(resid 9  and  name HA   ) 4.64  2.84  1.39
  assign (resid 9  and  name HN)(resid 8  and  name HA  ) 3.02  1.22  0.91
  assign (resid 9  and  name HN)(resid 9  and  name HB  ) 3.34  1.54  1.00
  assign (resid 9  and  name HN)(resid 8  and  name HB1  ) 4.23  2.43  1.27
  assign (resid 9  and  name HN)(resid 8  and  name HB2  ) 4.23  2.43  1.27
  assign (resid 9  and  name HN)(resid 9  and  name HG1# ) 3.78  1.98  1.13
  assign (resid 9  and  name HN)(resid 9  and  name HD#  ) 4.48  2.68  1.34
  assign (resid 9  and  name HN)(resid 9  and  name HA  ) 3.99  2.19  1.20
  assign (resid 9  and  name HN)(resid 9  and  name HG1# ) 3.61  1.81  1.08
  assign (resid 10 and  name HN)(resid 9  and  name HG1# ) 3.65  1.85  1.10
  assign (resid 10 and  name HN)(resid 9  and  name  HA  ) 2.76  0.96  0.83
  assign (resid 10 and  name HN)(resid 15 and  name  HN  ) 4.38  2.58  1.31
  assign (resid 10 and  name HN)(resid 13 and  name HG2# ) 3.76  1.96  1.13
  assign (resid 10 and  name HN)(resid 9 and  name  HD1# ) 4.37  2.57  1.31
  assign (resid 10 and  name HN)(resid 10 and  name HA2  ) 3.88  2.08  1.16
  assign (resid 10 and  name HN)(resid 10 and  name HA1  ) 3.88  2.08  1.16
  assign (resid 10 and  name HN)(resid 11 and  name HD#  ) 4.36  2.56  1.31
  assign (resid 10 and  name HN)(resid 13 and  name HN   ) 4.23  2.43  1.27
  assign (resid 12 and  name HN)(resid 11 and  name HA  )  2.72  0.92  0.82
  assign (resid 12 and  name HN)(resid 12 and  name HA1 )  3.27  1.47  0.98
  assign (resid 12 and  name HN)(resid 12 and  name HA2 )  3.27  1.47  0.98
  assign (resid 12 and  name HN)(resid 11 and  name HB2 )  3.76  1.96  1.13
  assign (resid 12 and  name HN)(resid 11 and  name HB1 )  3.76  1.96  1.13
  assign (resid 13 and  name HN)(resid 12 and  name HA1 )  3.87  2.07  1.16
  assign (resid 13 and  name HN)(resid 12 and  name HA2 )  3.87  2.07  1.16
  assign (resid 13 and  name HN)(resid 11 and  name HA  )  3.73  1.93  1.12
  assign (resid 13 and  name HN)(resid 13 and  name HB2 )  3.30  1.50  0.99
  assign (resid 13 and  name HN)(resid 13 and  name HB1 )  3.30  1.50  0.99
  assign (resid 13 and  name HN)(resid 13 and  name HA  )  3.34  1.54  1.00
  assign (resid 13 and  name HN)(resid 14 and  name HN  )  3.31  1.51  0.99
  assign (resid 13 and  name HN)(resid 12 and  name HN  )  3.47  1.67  1.04
  assign (resid 13 and  name HN)(resid 14 and  name HA  )  4.35  2.55  1.31
  assign (resid 14 and  name HN)(resid 12 and  name HA# )  4.24  2.44  1.27
  assign (resid 14 and  name HN)(resid 13 and  name HA  )  2.91  1.11  0.87
  assign (resid 14 and  name HN)(resid 14 and  name HA  )  2.74  0.94  0.82
  assign (resid 14 and  name HN)(resid 12 and  name HN  )  4.22  2.42  1.27
  assign (resid 14 and  name HN)(resid 14 and  name HB# )  2.83  1.03  0.85
  assign (resid 14 and  name HN)(resid 13 and  name HB# )  3.25  1.45  0.97
  assign (resid 15 and  name HN)(resid 14 and  name HA  )  2.44  0.64  0.73
  assign (resid 15 and  name HN)(resid 15 and  name HA  )  2.63  0.83  0.79
  assign (resid 15 and  name HN)(resid 15 and  name HD# )  3.93  2.13  1.18
  assign (resid 15 and  name HN)(resid 16 and  name HN  )  4.00  2.20  1.20  
  assign (resid 15 and  name HN)(resid 14 and  name HB* )  3.15  1.35  0.95
  assign (resid 15 and  name HN)(resid 15 and  name HB# )  2.94  1.14  0.88
  assign (resid 16 and  name HN)(resid 7  and  name HG2# ) 4.79  2.99  1.44
  assign (resid 16 and  name HN)(resid 15 and  name HA  ) 2.38  0.58  0.71
  assign (resid 16 and  name HN)(resid 14 and  name HA#  ) 3.59  1.79  1.08
  assign (resid 16 and  name HN)(resid 16 and  name HD#  ) 3.70  1.90  1.11
  assign (resid 16 and  name HN)(resid 15 and  name HD#  ) 4.33  2.53  1.30
  assign (resid 16 and  name HN)(resid 16 and  name HB1  ) 2.68  0.88  0.80
  assign (resid 16 and  name HN)(resid 16 and  name HB2  ) 2.68  0.88  0.80
  assign (resid 16 and  name HN)(resid 14 and  name HB#  ) 3.94  2.14  1.18
  assign (resid 17 and  name HN)(resid  7 and  name HA  ) 2.91  1.11  0.87
  assign (resid 17 and  name HN)(resid 17 and  name HA  ) 3.02  1.22  0.91
  assign (resid 17 and  name HN)(resid 16 and  name HD#  ) 4.27  2.47  1.28
  assign (resid 17 and  name HN)(resid 16 and  name HN  ) 4.00  2.20  1.20
  assign (resid 17 and  name HN)(resid  5 and  name HG#  ) 3.85  2.05  1.16
  assign (resid 17 and  name HN)(resid 16 and  name HB#  ) 3.12  1.32  0.94
  assign (resid 17 and  name HN)(resid 17 and  name HG2# ) 3.40  1.60  1.02
  assign (resid 17 and  name HN)(resid 16 and  name HA  ) 2.20  0.40  0.66
  assign (resid 17 and  name HN)(resid  6 and  name HN  ) 4.00  2.20  1.20      
  assign (resid 18 and  name HN)(resid 5  and  name HG#  ) 3.82  2.02  1.15
  assign (resid 18 and  name HN)(resid 5  and  name HD#  ) 4.39  2.59  1.32
  assign (resid 18 and  name HN)(resid 18 and  name HA   ) 2.45  0.65  0.73
  assign (resid 18 and  name HN)(resid 16 and  name HE#  ) 4.99  3.19  1.50
  assign (resid 18 and  name HN)(resid 16 and  name HD#  ) 5.02  3.22  1.51
  assign (resid 18 and  name HN)(resid 18 and  name HG2# ) 3.18  1.38  0.95
  assign (resid 18 and  name HN)(resid  5 and  name HE#  ) 3.77  1.97  1.13

!!HBONDS
assign (resid  6 and name HN)(resid 17 and name O) 2.05 0.25 0.25 
assign (resid 6  and name  N)(resid 17 and name O)  2.9  0.4  0.4 
assign (resid 17 and name HN)(resid  6 and name O) 2.05 0.25 0.25 
assign (resid 17 and name  N)(resid  6 and name O)  2.9  0.4  0.4
 
!! PHI
assign (resid 6 and name C)(resid 7 and name N)
       (resid 7 and name CA)(resid 7 and name C) 1 -120 30 2
assign (resid 7 and name C)(resid 8 and name N)
       (resid 8 and name CA)(resid 8 and name C) 1 -120 30 2
assign (resid 8 and name C)(resid 9 and name N)
       (resid 9 and name CA)(resid 9 and name C) 1 -120 30 2
assign (resid 13 and name C)(resid 14 and name N)
       (resid 14 and name CA)(resid 14 and name C) 1 -65 25 2
assign (resid 15 and name C)(resid 16 and name N)
       (resid 16 and name CA)(resid 16 and name C) 1 -120 30 2
assign (resid 16 and name C)(resid 17 and name N)
       (resid 17 and name CA)(resid 17 and name C) 1 -120 30 2
assign (resid 17 and name C)(resid 18 and name N)
       (resid 18 and name CA)(resid 18 and name C) 1 -120 30 2

!!Psi according to TALOS
 assign (resid  7 and name n ) (resid  7 and name ca) 
        (resid  7 and name c ) (resid  8 and name n )   1.0  123.0 11.0 2
 assign (resid  8 and name n ) (resid  8 and name ca) 
        (resid  8 and name c ) (resid  9 and name n )   1.0  121.0  7.0 2
 assign (resid  9 and name n ) (resid  9 and name ca) 
        (resid  9 and name c ) (resid 10 and name n )   1.0  123.0 19.0 2



  Entry H atom name         Submitted Coord H atom name
    1    H    LYS   5           HN       LYS   5   7.275  -2.763  -5.484
    2    HA   LYS   5           HA       LYS   5   6.161  -3.119  -2.804
    3   1HB   LYS   5          HB2       LYS   5   7.686  -1.402  -2.652
    4   2HB   LYS   5          HB1       LYS   5   7.416  -0.877  -4.306
    5   1HG   LYS   5          HG2       LYS   5   5.325   0.151  -3.665
    6   2HG   LYS   5          HG1       LYS   5   5.540  -0.407  -2.005
    7   1HD   LYS   5          HD2       LYS   5   7.526   1.364  -3.413
    8   2HD   LYS   5          HD1       LYS   5   6.183   1.996  -2.460
    9   1HE   LYS   5          HE2       LYS   5   7.086   1.314  -0.477
   10   2HE   LYS   5          HE1       LYS   5   7.930  -0.051  -1.207
   11   1HZ   LYS   5          HZ1       LYS   5   9.236   2.034  -0.394
   12   2HZ   LYS   5          HZ2       LYS   5   8.783   2.672  -1.893
   13   3HZ   LYS   5          HZ3       LYS   5   9.691   1.248  -1.822
   14    H    ARG   6           HN       ARG   6   4.212  -1.840  -2.263
   15    HA   ARG   6           HA       ARG   6   2.507  -1.070  -4.454
   16   1HB   ARG   6          HB2       ARG   6   2.164  -3.625  -3.002
   17   2HB   ARG   6          HB1       ARG   6   0.697  -2.663  -3.216
   18   1HG   ARG   6          HG2       ARG   6   1.381  -2.545  -5.688
   19   2HG   ARG   6          HG1       ARG   6   2.473  -3.882  -5.300
   20   1HD   ARG   6          HD2       ARG   6  -0.304  -4.167  -4.351
   21   2HD   ARG   6          HD1       ARG   6  -0.085  -4.205  -6.100
   22    HE   ARG   6           HE       ARG   6   1.796  -5.927  -5.218
   23   1HH1  ARG   6          HH11      ARG   6  -1.627  -5.637  -4.602
   24   2HH1  ARG   6          HH12      ARG   6  -1.851  -7.335  -4.347
   25   1HH2  ARG   6          HH21      ARG   6   1.502  -8.161  -4.884
   26   2HH2  ARG   6          HH22      ARG   6  -0.076  -8.768  -4.507
   27    H    ILE   7           HN       ILE   7   1.705   0.805  -3.804
   28    HA   ILE   7           HA       ILE   7   0.975   1.120  -0.964
   29    HB   ILE   7           HB       ILE   7   1.571   3.431  -2.788
   30   1HG1  ILE   7          HG12      ILE   7   3.820   3.139  -1.196
   31   2HG1  ILE   7          HG11      ILE   7   3.458   1.480  -1.695
   32   1HG2  ILE   7          HG21      ILE   7   0.689   4.377  -0.938
   33   2HG2  ILE   7          HG22      ILE   7   2.335   4.190  -0.334
   34   3HG2  ILE   7          HG23      ILE   7   1.099   3.006   0.093
   35   1HD1  ILE   7          HD11      ILE   7   3.292   3.350  -3.902
   36   2HD1  ILE   7          HD12      ILE   7   4.206   1.849  -3.750
   37   3HD1  ILE   7          HD13      ILE   7   4.876   3.358  -3.128
   38    H    HIS   8           HN       HIS   8  -1.109   1.432  -0.537
   39    HA   HIS   8           HA       HIS   8  -2.821   2.703  -2.541
   40   1HB   HIS   8          HB2       HIS   8  -3.428   0.052  -1.210
   41   2HB   HIS   8          HB1       HIS   8  -4.580   0.985  -2.176
   42    HD1  HIS   8           HD1      HIS   8  -4.713   0.269  -4.532
   43    HD2  HIS   8           HD2      HIS   8  -1.000  -0.590  -2.875
   44    HE1  HIS   8           HE1      HIS   8  -3.435  -0.934  -6.333
   45    HE2  HIS   8           HE2      HIS   8  -1.159  -1.360  -5.339
   46    H    ILE   9           HN       ILE   9  -4.080   4.208  -1.660
   47    HA   ILE   9           HA       ILE   9  -4.845   3.960   1.163
   48    HB   ILE   9           HB       ILE   9  -3.875   6.553  -0.033
   49   1HG1  ILE   9          HG12      ILE   9  -1.942   6.131   1.647
   50   2HG1  ILE   9          HG11      ILE   9  -2.435   4.439   1.550
   51   1HG2  ILE   9          HG21      ILE   9  -4.373   5.797   2.840
   52   2HG2  ILE   9          HG22      ILE   9  -5.519   6.673   1.825
   53   3HG2  ILE   9          HG23      ILE   9  -3.955   7.391   2.214
   54   1HD1  ILE   9          HD11      ILE   9  -1.191   4.224  -0.260
   55   2HD1  ILE   9          HD12      ILE   9  -0.800   5.944  -0.230
   56   3HD1  ILE   9          HD13      ILE   9  -2.231   5.379  -1.093
   57    H    GLY  10           HN       GLY  10  -6.993   3.695   0.947
   58   1HA   GLY  10          HA2       GLY  10  -8.443   5.526  -0.855
   59   2HA   GLY  10          HA1       GLY  10  -9.038   3.959  -0.312
   60    HA   PRO  11           HA       PRO  11 -11.187   6.958   2.382
   61   1HB   PRO  11          HB2       PRO  11 -13.380   5.417   2.793
   62   2HB   PRO  11          HB1       PRO  11 -13.171   6.428   1.355
   63   1HG   PRO  11          HG2       PRO  11 -12.747   3.488   1.681
   64   2HG   PRO  11          HG1       PRO  11 -13.483   4.373   0.334
   65   1HD   PRO  11          HD2       PRO  11 -10.920   3.447   0.293
   66   2HD   PRO  11          HD1       PRO  11 -11.454   4.880  -0.607
   67    H    GLY  12           HN       GLY  12  -9.159   5.989   3.614
   68   1HA   GLY  12          HA2       GLY  12  -8.611   5.537   5.844
   69   2HA   GLY  12          HA1       GLY  12 -10.231   4.896   6.089
   70    H    ARG  13           HN       ARG  13  -8.356   3.857   3.367
   71    HA   ARG  13           HA       ARG  13  -8.113   1.204   4.602
   72   1HB   ARG  13          HB2       ARG  13  -7.580   1.308   1.737
   73   2HB   ARG  13          HB1       ARG  13  -8.704   0.293   2.636
   74   1HG   ARG  13          HG2       ARG  13  -9.221   3.127   1.743
   75   2HG   ARG  13          HG1       ARG  13  -9.847   1.663   0.973
   76   1HD   ARG  13          HD2       ARG  13 -10.355   2.008   3.875
   77   2HD   ARG  13          HD1       ARG  13 -11.238   3.061   2.764
   78    HE   ARG  13           HE       ARG  13 -11.508   0.502   1.771
   79   1HH1  ARG  13          HH11      ARG  13 -12.332   2.180   4.717
   80   2HH1  ARG  13          HH12      ARG  13 -13.714   1.189   5.043
   81   1HH2  ARG  13          HH21      ARG  13 -13.325  -0.803   2.197
   82   2HH2  ARG  13          HH22      ARG  13 -14.277  -0.506   3.612
   83    H    ALA  14           HN       ALA  14  -6.187   1.887   5.742
   84    HA   ALA  14           HA       ALA  14  -3.862   2.815   4.459
   85   1HB   ALA  14          HB1       ALA  14  -3.740   3.132   6.719
   86   2HB   ALA  14          HB2       ALA  14  -2.778   1.661   6.569
   87   3HB   ALA  14          HB3       ALA  14  -4.461   1.565   7.090
   88    H    PHE  15           HN       PHE  15  -3.738   1.502   2.552
   89    HA   PHE  15           HA       PHE  15  -2.821  -1.252   3.016
   90   1HB   PHE  15          HB2       PHE  15  -4.103   0.108   0.664
   91   2HB   PHE  15          HB1       PHE  15  -3.174  -1.371   0.442
   92    HD1  PHE  15           HD1      PHE  15  -6.363  -0.195   0.757
   93    HD2  PHE  15           HD2      PHE  15  -3.822  -3.195   2.385
   94    HE1  PHE  15           HE1      PHE  15  -8.338  -1.521   1.385
   95    HE2  PHE  15           HE2      PHE  15  -5.792  -4.528   3.015
   96    HZ   PHE  15           HZ       PHE  15  -8.054  -3.691   2.515
   97    H    TYR  16           HN       TYR  16  -0.995   0.669   3.644
   98    HA   TYR  16           HA       TYR  16   0.761   1.056   1.356
   99   1HB   TYR  16          HB2       TYR  16   0.528   2.928   2.871
  100   2HB   TYR  16          HB1       TYR  16   0.978   1.925   4.245
  101    HD1  TYR  16           HD1      TYR  16   2.158   4.095   1.664
  102    HD2  TYR  16           HD2      TYR  16   3.348   0.961   4.283
  103    HE1  TYR  16           HE1      TYR  16   4.512   4.729   1.344
  104    HE2  TYR  16           HE2      TYR  16   5.705   1.587   3.971
  105    HH   TYR  16           HH       TYR  16   6.987   3.668   3.319
  106    H    THR  17           HN       THR  17   2.047  -0.560   0.776
  107    HA   THR  17           HA       THR  17   3.534  -1.991   2.855
  108    HB   THR  17           HB       THR  17   3.086  -4.138   1.930
  109    HG1  THR  17           HG1      THR  17   2.616  -4.354  -0.087
  110   1HG2  THR  17          HG21      THR  17   0.340  -3.117   1.604
  111   2HG2  THR  17          HG22      THR  17   1.125  -2.808   3.153
  112   3HG2  THR  17          HG23      THR  17   0.951  -4.463   2.567
  113    H    THR  18           HN       THR  18   5.601  -1.611   2.448
  114    HA   THR  18           HA       THR  18   6.492  -1.075  -0.269
  115    HB   THR  18           HB       THR  18   8.497  -0.247   0.690
  116    HG1  THR  18           HG1      THR  18   7.713  -1.511   3.103
  117   1HG2  THR  18          HG21      THR  18   6.013   0.649   1.733
  118   2HG2  THR  18          HG22      THR  18   7.499   1.560   1.463
  119   3HG2  THR  18          HG23      THR  18   7.231   0.744   3.004