*HEADER    DE NOVO PROTEIN                         16-DEC-99   1DN3              
*TITLE     NMR STRUCTURE OF A MODEL HYDROPHILIC AMPHIPATHIC HELICAL              
*TITLE    2 BASIC PEPTIDE                                                        
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: GLN-ALA-PRO-ALA-TYR-LYS-LYS-ALA-ALA-LYS-LYS-LEU-           
*COMPND   3 ALA-GLU-SER;                                                         
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 FRAGMENT: HUMAN PLATELET FACTOR 4, SEGMENT 59-73;                    
*COMPND   6 MUTATION: YES;                                                       
*COMPND   7 OTHER_DETAILS: CHEMICALLY SYNTHESIZED                                
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 OTHER_DETAILS: HUMAN PLATELET FACTOR 4 WITH MUTATIONS                
*SOURCE   5 (L59A I63A, I64A, L68A) CHEMICALLY SYNTHESIZED                       
*KEYWDS    HYDROPHILIC AMPHIPATHIC BASIC HELIX MODEL, DE NOVO PROTEIN            
*EXPDTA    NMR                                                                   
*AUTHOR    R.MONTSERRET, M.J.MCLEISH, A.BOCKMANN, C.GEOURJON, F.PENIN            
*REVDAT   1   12-JAN-00 1DN3    0                                                


! =======================================================
! ==        Analyse des structures Xplor               ==
! ==           IBCP-CNRS UPR 412, Lyon                 ==
! ==        by C. Geourjon (geourjon@ibcp.fr)          ==
! ==           G. Del?age (deleage@ibcp.fr)            ==
! =======================================================                            
assign (resid    1 and  name HA   )(resid    1 and  name HB1  ) 3.9 2.1 0.4
assign (resid    1 and  name HA   )(resid    1 and  name HB2  ) 3.9 2.1 0.4
assign (resid    1 and  name HA   )(resid    1 and  name HG#  ) 3.9 2.1 1.4
!                                                                               
assign (resid    1 and  name HA   )(resid    2 and  name HN   ) 3.9 2.1 0.4
assign (resid    1 and  name HA   )(resid    2 and  name HB#  ) 6.0 4.2 1.4
assign (resid    1 and  name HB1  )(resid    2 and  name HN   ) 6.0 4.2 0.5
assign (resid    1 and  name HB1  )(resid    2 and  name HB#  ) 6.0 4.2 1.4
assign (resid    1 and  name HB2  )(resid    2 and  name HN   ) 6.0 4.2 0.5
assign (resid    1 and  name HB2  )(resid    2 and  name HB#  ) 6.0 4.2 1.4
assign (resid    1 and  name HG#  )(resid    2 and  name HN   ) 6.0 4.2 1.5
assign (resid    1 and  name HG#  )(resid    2 and  name HB#  ) 6.0 4.2 2.4
assign (resid    1 and  name HA   )(resid    4 and  name HB#  ) 6.0 4.2 1.4
assign (resid    1 and  name HB1  )(resid    4 and  name HB#  ) 6.0 4.2 1.4
assign (resid    1 and  name HG#  )(resid    4 and  name HB#  ) 6.0 4.2 2.4
!                                                                                                                                                           
assign (resid    2 and  name HN   )(resid    2 and  name HA   ) 3.9 2.1 0.4
assign (resid    2 and  name HN   )(resid    2 and  name HB#  ) 2.8 1.0 1.3
assign (resid    2 and  name HA   )(resid    2 and  name HB#  ) 2.8 1.0 1.3
!                                                                               
assign (resid    2 and  name HN   )(resid    3 and  name HD1  ) 6.0 4.2 0.5
assign (resid    2 and  name HN   )(resid    3 and  name HD2  ) 6.0 4.2 0.5
assign (resid    2 and  name HA   )(resid    3 and  name HD1  ) 6.0 4.2 0.3
assign (resid    2 and  name HA   )(resid    3 and  name HD2  ) 6.0 4.2 0.4
assign (resid    2 and  name HB#  )(resid    3 and  name HD1  ) 6.0 4.2 1.3
assign (resid    2 and  name HB#  )(resid    3 and  name HD2  ) 6.0 4.2 1.3
assign (resid    2 and  name HB#  )(resid    4 and  name HN   ) 6.0 4.2 1.5
assign (resid    2 and  name HB#  )(resid    5 and  name HB#  ) 6.0 4.2 2.4
assign (resid    2 and  name HB#  )(resid    5 and  name HD*  ) 6.0 4.2 3.4
assign (resid    2 and  name HB#  )(resid    5 and  name HE*  ) 6.0 4.2 3.5
assign (resid    2 and  name HB#  )(resid    6 and  name HN   ) 5.0 3.2 1.5
!                                                                                                                                                            
assign (resid    3 and  name HA   )(resid    3 and  name HB1  ) 2.8 1.0 0.3
assign (resid    3 and  name HA   )(resid    3 and  name HB2  ) 2.8 1.0 0.3
assign (resid    3 and  name HA   )(resid    3 and  name HG1  ) 3.9 2.1 0.4
assign (resid    3 and  name HA   )(resid    3 and  name HG2  ) 5.0 3.2 0.5
assign (resid    3 and  name HA   )(resid    3 and  name HD1  ) 5.0 3.2 0.5
assign (resid    3 and  name HA   )(resid    3 and  name HD2  ) 5.0 3.2 0.5
assign (resid    3 and  name HB1  )(resid    3 and  name HD1  ) 5.0 3.2 0.5
assign (resid    3 and  name HB1  )(resid    3 and  name HD2  ) 5.0 3.2 0.5
assign (resid    3 and  name HB2  )(resid    3 and  name HD1  ) 5.0 3.2 0.5
assign (resid    3 and  name HB2  )(resid    3 and  name HD2  ) 3.9 2.1 0.4
assign (resid    3 and  name HG1  )(resid    3 and  name HD1  ) 3.9 2.1 0.4
assign (resid    3 and  name HG1  )(resid    3 and  name HD2  ) 3.9 2.1 0.4
assign (resid    3 and  name HG2  )(resid    3 and  name HD1  ) 3.9 2.1 0.4
assign (resid    3 and  name HG2  )(resid    3 and  name HD2  ) 3.9 2.1 0.4
assign (resid    3 and  name HD1  )(resid    3 and  name HD2  ) 2.8 1.0 0.3
!                                                                               
assign (resid    3 and  name HA   )(resid    4 and  name HN   ) 2.8 1.0 0.3
assign (resid    3 and  name HA   )(resid    4 and  name HB#  ) 6.0 4.2 1.4
assign (resid    3 and  name HB1  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HB2  )(resid    4 and  name HN   ) 6.0 4.2 0.4
assign (resid    3 and  name HG1  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HG2  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HD1  )(resid    4 and  name HB#  ) 6.0 4.2 1.5
assign (resid    3 and  name HD2  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HD2  )(resid    4 and  name HB#  ) 6.0 4.2 1.5
assign (resid    3 and  name HA   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    3 and  name HA   )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    3 and  name HB1  )(resid    5 and  name HD*  ) 6.0 4.2 2.4
assign (resid    3 and  name HB1  )(resid    5 and  name HE*  ) 6.0 4.2 2.4
assign (resid    3 and  name HG1  )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    3 and  name HG1  )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    3 and  name HG2  )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    3 and  name HG2  )(resid    5 and  name HE*  ) 6.0 4.2 2.4
assign (resid    3 and  name HA   )(resid    6 and  name HN   ) 5.0 4.2 0.5
assign (resid    3 and  name HA   )(resid    6 and  name HG#  ) 5.0 3.2 1.5
assign (resid    3 and  name HA   )(resid    6 and  name HD#  ) 5.0 3.2 1.5
assign (resid    3 and  name HA   )(resid    6 and  name HE#  ) 5.0 3.2 1.5
assign (resid    3 and  name HB1  )(resid    6 and  name HN   ) 5.0 3.2 0.5
assign (resid    3 and  name HA   )(resid    7 and  name HN   ) 5.0 3.2 0.5
!                                                                                                                                                          
assign (resid    4 and  name HN   )(resid    4 and  name HA   ) 3.9 2.1 0.4
assign (resid    4 and  name HN   )(resid    4 and  name HB#  ) 2.8 1.0 1.3
assign (resid    4 and  name HA   )(resid    4 and  name HB#  ) 2.8 1.0 1.3
!                                                                               
assign (resid    4 and  name HN   )(resid    5 and  name HN   ) 3.9 2.1 0.4
assign (resid    4 and  name HN   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    4 and  name HA   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    4 and  name HA   )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    4 and  name HB#  )(resid    5 and  name HB#  ) 6.0 4.2 2.4
assign (resid    4 and  name HB#  )(resid    5 and  name HD*  ) 6.0 4.2 3.3
assign (resid    4 and  name HB#  )(resid    5 and  name HE*  ) 6.0 4.2 3.4
assign (resid    4 and  name HN   )(resid    6 and  name HN   ) 5.0 3.2 0.5
assign (resid    4 and  name HA   )(resid    6 and  name HN   ) 5.0 3.2 0.5
assign (resid    4 and  name HB#  )(resid    6 and  name HN   ) 3.9 2.1 1.4
assign (resid    4 and  name HA   )(resid    7 and  name HB#  ) 2.8 1.0 1.3
assign (resid    4 and  name HA   )(resid    8 and  name HN   ) 3.9 2.1 0.4
!                                                                                                                                                        
assign (resid    5 and  name HN   )(resid    5 and  name HA   ) 3.9 2.1 0.4
assign (resid    5 and  name HN   )(resid    5 and  name HB#  ) 2.8 1.0 1.3
assign (resid    5 and  name HN   )(resid    5 and  name HD*  ) 3.9 2.1 2.4
assign (resid    5 and  name HN   )(resid    5 and  name HE*  ) 5.0 3.2 2.5
assign (resid    5 and  name HA   )(resid    5 and  name HB#  ) 2.8 1.0 1.3
assign (resid    5 and  name HA   )(resid    5 and  name HD*  ) 2.8 1.0 2.3
assign (resid    5 and  name HA   )(resid    5 and  name HE*  ) 5.0 3.2 2.5
assign (resid    5 and  name HB#  )(resid    5 and  name HD*  ) 2.8 1.0 3.3
assign (resid    5 and  name HB#  )(resid    5 and  name HE*  ) 3.9 2.1 3.4
!                                                                               
assign (resid    5 and  name HN   )(resid    6 and  name HN   ) 3.9 2.1 0.4
assign (resid    5 and  name HA   )(resid    6 and  name HN   ) 3.9 2.1 0.4
assign (resid    5 and  name HA   )(resid    6 and  name HA   ) 3.9 2.1 0.4
assign (resid    5 and  name HB#  )(resid    6 and  name HN   ) 3.9 2.1 1.4
assign (resid    5 and  name HB#  )(resid    6 and  name HG#  ) 3.9 2.1 2.4
assign (resid    5 and  name HD*  )(resid    6 and  name HN   ) 3.9 2.1 2.4
assign (resid    5 and  name HD*  )(resid    6 and  name HA   ) 3.9 2.1 2.4
assign (resid    5 and  name HD*  )(resid    6 and  name HD#  ) 5.0 3.2 3.5
assign (resid    5 and  name HD*  )(resid    6 and  name HG#  ) 5.0 3.2 3.5
assign (resid    5 and  name HD*  )(resid    6 and  name HE#  ) 3.9 2.1 3.4
assign (resid    5 and  name HE*  )(resid    6 and  name HA   ) 5.0 3.2 2.5
assign (resid    5 and  name HE*  )(resid    6 and  name HG#  ) 5.0 3.2 3.5
assign (resid    5 and  name HE*  )(resid    6 and  name HD#  ) 5.0 3.2 3.5
assign (resid    5 and  name HE*  )(resid    6 and  name HE#  ) 3.9 2.1 3.4
assign (resid    5 and  name HA   )(resid    7 and  name HN   ) 5.0 3.2 0.5
assign (resid    5 and  name HD*  )(resid    7 and  name HN   ) 5.0 3.2 2.5
assign (resid    5 and  name HA   )(resid    8 and  name HN   ) 3.9 2.1 0.4
assign (resid    5 and  name HA   )(resid    8 and  name HB#  ) 2.8 1.0 1.3
assign (resid    5 and  name HB#  )(resid    8 and  name HN   ) 5.0 3.2 1.5
assign (resid    5 and  name HD*  )(resid    8 and  name HN   ) 5.0 3.2 2.5
!                                                                                                                                                             
assign (resid    6 and  name HN   )(resid    6 and  name HA   ) 3.9 2.1 0.4
assign (resid    6 and  name HN   )(resid    6 and  name HB#  ) 3.9 2.1 1.4
assign (resid    6 and  name HN   )(resid    6 and  name HG#  ) 3.9 2.1 1.4
assign (resid    6 and  name HN   )(resid    6 and  name HD#  ) 3.9 2.1 1.4
assign (resid    6 and  name HN   )(resid    6 and  name HE#  ) 5.0 3.2 1.5
assign (resid    6 and  name HA   )(resid    6 and  name HB#  ) 3.9 2.1 1.4
assign (resid    6 and  name HA   )(resid    6 and  name HG#  ) 3.9 2.1 1.4
assign (resid    6 and  name HA   )(resid    6 and  name HD#  ) 3.9 2.1 1.4
assign (resid    6 and  name HA   )(resid    6 and  name HE#  ) 5.0 3.2 1.5
!                                                                               
assign (resid    6 and  name HN   )(resid    7 and  name HN   ) 3.9 2.1 0.4
assign (resid    6 and  name HA   )(resid    7 and  name HN   ) 3.9 2.1 0.4
assign (resid    6 and  name HG#  )(resid    7 and  name HN   ) 5.0 3.2 1.5
assign (resid    6 and  name HN   )(resid    8 and  name HN   ) 5.0 3.2 0.5
assign (resid    6 and  name HA   )(resid    8 and  name HN   ) 5.0 3.2 0.5
assign (resid    6 and  name HA   )(resid    9 and  name HB#  ) 2.8 1.0 1.3
!                                                                                                                                                             
assign (resid    7 and  name HN   )(resid    7 and  name HA   ) 2.8 1.0 0.3
assign (resid    7 and  name HN   )(resid    7 and  name HB#  ) 2.8 1.0 1.3
assign (resid    7 and  name HN   )(resid    7 and  name HG1  ) 3.9 2.1 0.4
assign (resid    7 and  name HN   )(resid    7 and  name HG2  ) 3.9 2.1 0.4
assign (resid    7 and  name HN   )(resid    7 and  name HD#  ) 3.9 2.1 1.4
assign (resid    7 and  name HN   )(resid    7 and  name HE#  ) 3.9 2.1 1.4
!                                                                               
assign (resid    7 and  name HN   )(resid    8 and  name HN   ) 2.8 1.0 0.3
assign (resid    7 and  name HA   )(resid    8 and  name HN   ) 3.9 2.1 0.4
assign (resid    7 and  name HB#  )(resid    8 and  name HN   ) 3.9 2.1 1.4
assign (resid    7 and  name HN   )(resid    9 and  name HN   ) 3.9 2.1 0.4
!                                                                                                                                                             
assign (resid    8 and  name HN   )(resid    8 and  name HA   ) 2.8 1.0 0.3
assign (resid    8 and  name HN   )(resid    8 and  name HB#  ) 2.8 1.0 1.3
assign (resid    8 and  name HA   )(resid    8 and  name HB#  ) 2.8 1.0 1.3
!                                                                               
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 2.8 1.0 0.3
assign (resid    8 and  name HB#  )(resid    9 and  name HN   ) 2.8 1.0 1.3
assign (resid    8 and  name HN   )(resid   10 and  name HN   ) 5.0 3.2 0.5
assign (resid    8 and  name HA   )(resid   11 and  name HN   ) 3.9 2.1 0.4
assign (resid    8 and  name HA   )(resid   11 and  name HB#  ) 2.8 1.0 1.3
!                                                                                                                                                           
assign (resid    9 and  name HN   )(resid    9 and  name HA   ) 2.8 1.0 0.3
assign (resid    9 and  name HN   )(resid    9 and  name HB#  ) 2.8 1.0 1.3
assign (resid    9 and  name HA   )(resid    9 and  name HB#  ) 2.8 1.0 1.3
!                                                                               
assign (resid    9 and  name HN   )(resid   10 and  name HN   ) 3.9 2.1 0.4
assign (resid    9 and  name HA   )(resid   10 and  name HN   ) 3.9 2.1 0.4
assign (resid    9 and  name HA   )(resid   12 and  name HN   ) 3.9 2.1 0.4
assign (resid    9 and  name HA   )(resid   12 and  name HG   ) 3.9 2.1 0.4
assign (resid    9 and  name HA   )(resid   12 and  name HD*  ) 2.8 1.0 2.7
assign (resid    9 and  name HB#  )(resid   12 and  name HD*  ) 2.8 1.0 3.7
!                                                                                                                                                             
assign (resid   10 and  name HN   )(resid   10 and  name HA   ) 2.8 1.0 0.3
assign (resid   10 and  name HN   )(resid   10 and  name HB#  ) 2.8 1.0 1.3
assign (resid   10 and  name HN   )(resid   10 and  name HD#  ) 3.9 2.1 1.4
assign (resid   10 and  name HN   )(resid   10 and  name HE#  ) 3.9 2.1 1.4
!                                                                               
assign (resid   10 and  name HN   )(resid   11 and  name HN   ) 2.8 1.0 0.3
assign (resid   10 and  name HA   )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   10 and  name HA   )(resid   13 and  name HB#  ) 2.8 1.0 1.3
assign (resid   10 and  name HA   )(resid   14 and  name HN   ) 3.9 2.1 0.4
!                                                                                                                                                            
assign (resid   11 and  name HN   )(resid   11 and  name HA   ) 2.8 1.0 0.3
assign (resid   11 and  name HN   )(resid   11 and  name HB#  ) 2.8 1.0 1.3
assign (resid   11 and  name HA   )(resid   11 and  name HB#  ) 2.8 1.0 1.3
assign (resid   11 and  name HA   )(resid   11 and  name HD#  ) 2.8 1.0 1.3
assign (resid   11 and  name HA   )(resid   11 and  name HE#  ) 3.9 2.1 1.4
!                                                                               
assign (resid   11 and  name HN   )(resid   12 and  name HN   ) 3.9 2.1 0.4
assign (resid   11 and  name HN   )(resid   12 and  name HD*  ) 5.0 3.2 2.9
assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 3.9 2.1 0.4
assign (resid   11 and  name HB#  )(resid   12 and  name HN   ) 3.9 2.1 1.4
assign (resid   11 and  name HB#  )(resid   12 and  name HD*  ) 5.0 3.2 3.9
assign (resid   11 and  name HA   )(resid   14 and  name HB#  ) 3.9 2.1 1.4
assign (resid   11 and  name HA   )(resid   14 and  name HG1  ) 5.0 3.2 0.5
assign (resid   11 and  name HA   )(resid   14 and  name HG2  ) 3.9 2.1 0.4
assign (resid   11 and  name HB#  )(resid   14 and  name HG1  ) 5.0 3.2 1.5
assign (resid   11 and  name HG#  )(resid   14 and  name HG1  ) 5.0 3.2 1.5
assign (resid   11 and  name HD#  )(resid   14 and  name HG1  ) 5.0 3.2 1.5
assign (resid   11 and  name HD#  )(resid   14 and  name HG2  ) 5.0 3.2 1.5
!                                                                                                                                                            
assign (resid   12 and  name HN   )(resid   12 and  name HA   ) 2.8 1.0 0.3
assign (resid   12 and  name HN   )(resid   12 and  name HB#  ) 2.8 1.0 1.3
assign (resid   12 and  name HN   )(resid   12 and  name HG   ) 3.9 2.1 0.4
assign (resid   12 and  name HN   )(resid   12 and  name HD*  ) 3.9 2.1 2.8
assign (resid   12 and  name HA   )(resid   12 and  name HB#  ) 2.8 1.0 1.3
assign (resid   12 and  name HA   )(resid   12 and  name HG   ) 2.8 1.0 0.3
assign (resid   12 and  name HA   )(resid   12 and  name HD*  ) 2.8 1.0 2.7
assign (resid   12 and  name HB#  )(resid   12 and  name HD*  ) 2.8 1.0 3.7
assign (resid   12 and  name HG   )(resid   12 and  name HD*  ) 2.8 1.0 2.7
!                                                                               
assign (resid   12 and  name HA   )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   12 and  name HB#  )(resid   13 and  name HN   ) 3.9 2.1 1.4
assign (resid   12 and  name HG   )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   12 and  name HD*  )(resid   13 and  name HN   ) 3.9 2.1 2.8
assign (resid   12 and  name HD*  )(resid   14 and  name HN   ) 5.0 3.2 2.9
assign (resid   12 and  name HA   )(resid   15 and  name HB#  ) 2.8 1.0 1.3
assign (resid   12 and  name HD*  )(resid   15 and  name HA   ) 5.0 3.2 2.9
!                                                                                                                                                           
assign (resid   13 and  name HN   )(resid   13 and  name HA   ) 2.8 1.0 0.3
assign (resid   13 and  name HN   )(resid   13 and  name HB#  ) 2.8 1.0 1.3
assign (resid   13 and  name HA   )(resid   13 and  name HB#  ) 2.8 1.0 1.3
!                                                                               
assign (resid   13 and  name HN   )(resid   14 and  name HN   ) 5.0 3.2 0.5
assign (resid   13 and  name HB#  )(resid   14 and  name HN   ) 2.8 1.0 1.3
assign (resid   13 and  name HB#  )(resid   14 and  name HB#  ) 3.9 2.1 2.4
assign (resid   13 and  name HB#  )(resid   14 and  name HG1  ) 3.9 2.1 1.4
assign (resid   13 and  name HB#  )(resid   14 and  name HG2  ) 3.9 2.1 1.4
!                                                                                                                                                         
assign (resid   14 and  name HN   )(resid   14 and  name HA   ) 3.9 2.1 0.4
assign (resid   14 and  name HN   )(resid   14 and  name HB#  ) 2.8 1.0 1.3
assign (resid   14 and  name HN   )(resid   14 and  name HG1  ) 3.9 2.1 0.4
assign (resid   14 and  name HN   )(resid   14 and  name HG2  ) 3.9 2.1 0.4
assign (resid   14 and  name HA   )(resid   14 and  name HB#  ) 2.8 1.0 1.3
assign (resid   14 and  name HA   )(resid   14 and  name HG1  ) 3.9 2.1 0.4
assign (resid   14 and  name HA   )(resid   14 and  name HG2  ) 2.8 1.0 0.3
!                                                                               
assign (resid   14 and  name HN   )(resid   15 and  name HN   ) 5.0 3.2 0.5
assign (resid   14 and  name HA   )(resid   15 and  name HN   ) 5.0 3.2 0.5
assign (resid   14 and  name HB#  )(resid   15 and  name HN   ) 5.0 3.2 1.5
assign (resid   14 and  name HB#  )(resid   15 and  name HA   ) 5.0 3.2 1.5
assign (resid   14 and  name HG1  )(resid   15 and  name HN   ) 5.0 3.2 0.5
assign (resid   14 and  name HG2  )(resid   15 and  name HN   ) 5.0 3.2 0.5
!                                                                                                                                                       
assign (resid   15 and  name HN   )(resid   15 and  name HA   ) 5.0 3.2 0.5
assign (resid   15 and  name HN   )(resid   15 and  name HB#  ) 3.9 2.1 1.4
assign (resid   15 and  name HA   )(resid   15 and  name HB#  ) 2.8 1.0 1.3
!                                                                                                                                                         
assign (resid    2 and  name HA   )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    2 and  name HN   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    2 and  name HA   )(resid    5 and  name HD*  ) 6.0 4.2 2.4
assign (resid    2 and  name HA   )(resid    5 and  name HE*  ) 6.0 4.2 2.4
assign (resid    3 and  name HD1  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HD1  )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    3 and  name HD1  )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    3 and  name HD2  )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    3 and  name HD2  )(resid    5 and  name HE*  ) 6.0 4.2 2.4
assign (resid    3 and  name HG1  )(resid    6 and  name HN   ) 6.0 4.2 0.5
assign (resid    4 and  name HN   )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    5 and  name HE*  )(resid    6 and  name HN   ) 3.9 3.1 2.4
assign (resid    5 and  name HE*  )(resid    7 and  name HN   ) 6.0 4.2 2.5
assign (resid    5 and  name HA   )(resid    8 and  name HA   ) 6.0 4.2 0.5
assign (resid    5 and  name HE*  )(resid    8 and  name HN   ) 6.0 4.2 2.5
assign (resid    5 and  name HD*  )(resid    9 and  name HN   ) 6.0 4.2 2.5
assign (resid    5 and  name HE*  )(resid    9 and  name HN   ) 6.0 4.2 2.5                                                       
!                                                                               
assign (resid    2 and  name HA   )(resid    3 and  name HB1  ) 6.0 4.2 0.5
assign (resid    2 and  name HA   )(resid    3 and  name HB2  ) 6.0 4.2 0.5
assign (resid    2 and  name HA   )(resid    3 and  name HG1  ) 6.0 4.2 0.4
assign (resid    2 and  name HA   )(resid    3 and  name HG2  ) 6.0 4.2 0.4
assign (resid    2 and  name HB#  )(resid    3 and  name HA   ) 6.0 4.2 1.4
assign (resid    2 and  name HB#  )(resid    4 and  name HA   ) 6.0 4.2 1.4
assign (resid    2 and  name HB#  )(resid    5 and  name HN   ) 6.0 4.2 1.4
assign (resid    2 and  name HB#  )(resid    5 and  name HA   ) 6.0 4.2 1.4
assign (resid    3 and  name HA   )(resid    5 and  name HN   ) 5.0 3.2 0.5
assign (resid    3 and  name HB1  )(resid    5 and  name HB#  ) 6.0 4.2 1.5
assign (resid    3 and  name HB2  )(resid    5 and  name HB#  ) 6.0 4.2 1.5
assign (resid    3 and  name HB2  )(resid    5 and  name HD*  ) 6.0 4.2 2.4
assign (resid    3 and  name HB2  )(resid    5 and  name HE*  ) 6.0 4.2 2.4
assign (resid    3 and  name HD1  )(resid    6 and  name HG#  ) 5.0 3.2 1.5
assign (resid    3 and  name HD2  )(resid    6 and  name HG#  ) 5.0 3.2 1.5
assign (resid    3 and  name HD1  )(resid    6 and  name HD#  ) 5.0 3.2 1.5
assign (resid    3 and  name HD2  )(resid    6 and  name HD#  ) 5.0 3.2 1.5
assign (resid    3 and  name HD1  )(resid    6 and  name HE#  ) 5.0 3.2 1.5
assign (resid    3 and  name HD2  )(resid    6 and  name HE#  ) 5.0 3.2 1.5
assign (resid    4 and  name HA   )(resid    5 and  name HN   ) 3.9 2.1 0.4
assign (resid    4 and  name HB#  )(resid    5 and  name HN   ) 6.0 4.2 1.4
assign (resid    4 and  name HA   )(resid    7 and  name HN   ) 3.9 2.1 0.4
assign (resid    5 and  name HB#  )(resid    6 and  name HB#  ) 3.9 2.1 2.4
assign (resid    5 and  name HB#  )(resid    6 and  name HD#  ) 5.0 3.2 2.5
assign (resid    5 and  name HB#  )(resid    6 and  name HE#  ) 3.9 2.1 2.4
assign (resid    5 and  name HB#  )(resid    7 and  name HN   ) 5.0 3.2 1.5
assign (resid    5 and  name HA   )(resid    9 and  name HN   ) 5.0 3.2 0.5
assign (resid    6 and  name HD#  )(resid    7 and  name HN   ) 3.9 2.1 1.4
assign (resid    6 and  name HA   )(resid    9 and  name HN   ) 3.9 2.1 0.4
assign (resid    6 and  name HA   )(resid   10 and  name HN   ) 5.0 3.2 0.5
assign (resid    7 and  name HD#  )(resid    8 and  name HN   ) 3.9 2.1 1.4
assign (resid    7 and  name HG2  )(resid    8 and  name HN   ) 5.0 3.2 0.5
assign (resid    8 and  name HA   )(resid    9 and  name HN   ) 3.9 2.1 0.4
assign (resid    8 and  name HA   )(resid   10 and  name HN   ) 5.0 3.2 0.5
assign (resid    8 and  name HA   )(resid   12 and  name HD*  ) 3.9 2.1 2.8
assign (resid    8 and  name HN   )(resid   12 and  name HD*  ) 5.0 3.2 2.9
assign (resid    9 and  name HN   )(resid   11 and  name HN   ) 5.0 3.2 0.5
assign (resid   10 and  name HA   )(resid   11 and  name HN   ) 3.9 2.1 0.4
assign (resid   10 and  name HN   )(resid   12 and  name HN   ) 5.0 3.2 0.5
assign (resid   10 and  name HN   )(resid   12 and  name HD*  ) 3.9 2.1 2.8
assign (resid   11 and  name HN   )(resid   13 and  name HN   ) 5.0 3.2 0.5
assign (resid   11 and  name HB#  )(resid   14 and  name HG2  ) 5.0 3.2 1.5
assign (resid   11 and  name HG#  )(resid   14 and  name HG2  ) 5.0 3.2 1.5
assign (resid   12 and  name HN   )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   12 and  name HD*  )(resid   13 and  name HA   ) 3.9 2.1 2.8
assign (resid   12 and  name HN   )(resid   14 and  name HN   ) 5.0 3.2 0.5
assign (resid   13 and  name HB#  )(resid   14 and  name HA   ) 3.9 2.1 1.4





  Entry H atom name         Submitted Coord H atom name
    1   1H    GLN   1           HT1      GLN   1  10.619  -6.265   3.775
    2   2H    GLN   1           HT2      GLN   1   9.428  -6.628   4.931
    3   3H    GLN   1           HT3      GLN   1  10.191  -5.111   4.941
    4    HA   GLN   1           HA       GLN   1   9.150  -4.481   2.884
    5   1HB   GLN   1           HB2      GLN   1   9.400  -7.026   2.240
    6   2HB   GLN   1           HB1      GLN   1   7.759  -7.153   2.875
    7   1HG   GLN   1           HG2      GLN   1   7.254  -5.104   1.351
    8   2HG   GLN   1           HG1      GLN   1   8.751  -5.543   0.528
    9   1HE2  GLN   1          HE21      GLN   1   8.345  -6.870  -1.247
   10   2HE2  GLN   1          HE22      GLN   1   7.113  -8.035  -1.333
   11    H    ALA   2           HN       ALA   2   8.572  -3.903   5.532
   12    HA   ALA   2           HA       ALA   2   5.909  -4.676   6.362
   13   1HB   ALA   2           HB1      ALA   2   6.386  -3.378   8.199
   14   2HB   ALA   2           HB2      ALA   2   7.178  -2.127   7.242
   15   3HB   ALA   2           HB3      ALA   2   8.023  -3.635   7.596
   16    HA   PRO   3           HA       PRO   3   4.765  -0.215   4.832
   17   1HB   PRO   3           HB2      PRO   3   6.221   0.687   2.677
   18   2HB   PRO   3           HB1      PRO   3   6.563   1.125   4.364
   19   1HG   PRO   3           HG2      PRO   3   7.811  -1.001   2.679
   20   2HG   PRO   3           HG1      PRO   3   8.583   0.183   3.748
   21   1HD   PRO   3           HD2      PRO   3   8.230  -2.321   4.550
   22   2HD   PRO   3           HD1      PRO   3   7.984  -0.975   5.683
   23    H    ALA   4           HN       ALA   4   5.505  -3.055   3.086
   24    HA   ALA   4           HA       ALA   4   4.098  -2.592   0.633
   25   1HB   ALA   4           HB1      ALA   4   5.495  -4.544   0.940
   26   2HB   ALA   4           HB2      ALA   4   3.840  -5.129   0.774
   27   3HB   ALA   4           HB3      ALA   4   4.586  -5.034   2.369
   28    H    TYR   5           HN       TYR   5   3.112  -3.269   3.946
   29    HA   TYR   5           HA       TYR   5   0.369  -3.966   3.450
   30   1HB   TYR   5           HB2      TYR   5   0.372  -4.207   5.726
   31   2HB   TYR   5           HB1      TYR   5   2.106  -3.967   5.573
   32    HD1  TYR   5           HD1      TYR   5  -1.100  -2.076   6.054
   33    HD2  TYR   5           HD2      TYR   5   3.146  -2.166   6.678
   34    HE1  TYR   5           HE1      TYR   5  -1.254  -0.032   7.445
   35    HE2  TYR   5           HE2      TYR   5   2.995  -0.123   8.059
   36    HH   TYR   5           HH       TYR   5   0.352   0.957   9.452
   37    H    LYS   6           HN       LYS   6   2.026  -0.888   4.076
   38    HA   LYS   6           HA       LYS   6  -0.493   0.628   3.993
   39   1HB   LYS   6           HB2      LYS   6   1.079   2.570   4.272
   40   2HB   LYS   6           HB1      LYS   6   1.304   1.319   5.491
   41   1HG   LYS   6           HG2      LYS   6   3.229   0.436   4.306
   42   2HG   LYS   6           HG1      LYS   6   2.957   1.535   2.958
   43   1HD   LYS   6           HD2      LYS   6   4.717   2.474   4.297
   44   2HD   LYS   6           HD1      LYS   6   3.275   3.447   4.582
   45   1HE   LYS   6           HE2      LYS   6   2.868   2.377   6.706
   46   2HE   LYS   6           HE1      LYS   6   4.103   1.144   6.381
   47   1HZ   LYS   6           HZ1      LYS   6   4.797   3.154   7.780
   48   2HZ   LYS   6           HZ2      LYS   6   4.760   4.032   6.326
   49   3HZ   LYS   6           HZ3      LYS   6   5.812   2.709   6.496
   50    H    LYS   7           HN       LYS   7   2.084  -0.235   1.758
   51    HA   LYS   7           HA       LYS   7   1.550   1.767  -0.256
   52   1HB   LYS   7           HB2      LYS   7   3.188  -0.595   0.174
   53   2HB   LYS   7           HB1      LYS   7   2.525  -0.597  -1.459
   54   1HG   LYS   7           HG2      LYS   7   3.467   2.051  -0.665
   55   2HG   LYS   7           HG1      LYS   7   4.750   0.844  -0.601
   56   1HD   LYS   7           HD2      LYS   7   2.914   0.990  -2.984
   57   2HD   LYS   7           HD1      LYS   7   4.307   2.065  -2.861
   58   1HE   LYS   7           HE2      LYS   7   5.632  -0.148  -2.327
   59   2HE   LYS   7           HE1      LYS   7   4.257  -0.933  -3.129
   60   1HZ   LYS   7           HZ1      LYS   7   5.953  -0.307  -4.743
   61   2HZ   LYS   7           HZ2      LYS   7   5.865   1.313  -4.241
   62   3HZ   LYS   7           HZ3      LYS   7   4.532   0.581  -5.000
   63    H    ALA   8           HN       ALA   8   0.481  -1.626   0.149
   64    HA   ALA   8           HA       ALA   8  -1.173  -1.804  -2.175
   65   1HB   ALA   8           HB1      ALA   8  -0.604  -3.798  -1.034
   66   2HB   ALA   8           HB2      ALA   8  -2.309  -3.583  -0.639
   67   3HB   ALA   8           HB3      ALA   8  -1.069  -3.137   0.534
   68    H    ALA   9           HN       ALA   9  -1.989  -0.893   1.196
   69    HA   ALA   9           HA       ALA   9  -4.780  -0.453   0.838
   70   1HB   ALA   9           HB1      ALA   9  -3.685  -0.598   3.014
   71   2HB   ALA   9           HB2      ALA   9  -4.468   0.977   2.882
   72   3HB   ALA   9           HB3      ALA   9  -2.724   0.838   2.661
   73    H    LYS  10           HN       LYS  10  -2.006   1.761   0.424
   74    HA   LYS  10           HA       LYS  10  -3.494   4.143  -0.128
   75   1HB   LYS  10           HB2      LYS  10  -0.740   3.080  -0.506
   76   2HB   LYS  10           HB1      LYS  10  -1.180   4.466  -1.505
   77   1HG   LYS  10           HG2      LYS  10  -1.765   5.771   0.440
   78   2HG   LYS  10           HG1      LYS  10  -1.578   4.370   1.496
   79   1HD   LYS  10           HD2      LYS  10   0.800   4.281   1.072
   80   2HD   LYS  10           HD1      LYS  10   0.674   5.529  -0.169
   81   1HE   LYS  10           HE2      LYS  10  -0.345   6.189   2.571
   82   2HE   LYS  10           HE1      LYS  10   1.410   6.164   2.314
   83   1HZ   LYS  10           HZ1      LYS  10   1.122   7.597   0.388
   84   2HZ   LYS  10           HZ2      LYS  10   0.475   8.342   1.771
   85   3HZ   LYS  10           HZ3      LYS  10  -0.558   7.628   0.625
   86    H    LYS  11           HN       LYS  11  -2.114   1.682  -2.347
   87    HA   LYS  11           HA       LYS  11  -2.922   2.850  -4.808
   88   1HB   LYS  11           HB2      LYS  11  -2.350   0.085  -3.781
   89   2HB   LYS  11           HB1      LYS  11  -2.987   0.267  -5.415
   90   1HG   LYS  11           HG2      LYS  11  -0.598   1.838  -4.425
   91   2HG   LYS  11           HG1      LYS  11  -0.438   0.264  -5.205
   92   1HD   LYS  11           HD2      LYS  11  -1.961   1.346  -7.061
   93   2HD   LYS  11           HD1      LYS  11  -1.388   2.865  -6.371
   94   1HE   LYS  11           HE2      LYS  11   0.983   1.990  -6.639
   95   2HE   LYS  11           HE1      LYS  11   0.299   0.640  -7.566
   96   1HZ   LYS  11           HZ1      LYS  11   0.922   2.550  -8.983
   97   2HZ   LYS  11           HZ2      LYS  11  -0.203   3.515  -8.152
   98   3HZ   LYS  11           HZ3      LYS  11  -0.732   2.186  -9.070
   99    H    LEU  12           HN       LEU  12  -4.728   0.791  -2.527
  100    HA   LEU  12           HA       LEU  12  -7.061   0.369  -4.157
  101   1HB   LEU  12           HB2      LEU  12  -6.550   0.473  -1.169
  102   2HB   LEU  12           HB1      LEU  12  -8.094  -0.027  -1.858
  103    HG   LEU  12           HG       LEU  12  -5.496  -1.309  -2.705
  104   1HD1  LEU  12          HD11      LEU  12  -5.833  -1.486  -0.214
  105   2HD1  LEU  12          HD12      LEU  12  -5.849  -3.037  -1.052
  106   3HD1  LEU  12          HD13      LEU  12  -7.365  -2.298  -0.535
  107   1HD2  LEU  12          HD21      LEU  12  -7.132  -3.189  -3.201
  108   2HD2  LEU  12          HD22      LEU  12  -7.342  -1.742  -4.187
  109   3HD2  LEU  12          HD23      LEU  12  -8.431  -2.054  -2.834
  110    H    ALA  13           HN       ALA  13  -6.101   2.949  -1.910
  111    HA   ALA  13           HA       ALA  13  -8.638   4.388  -2.095
  112   1HB   ALA  13           HB1      ALA  13  -5.871   4.906  -0.995
  113   2HB   ALA  13           HB2      ALA  13  -7.376   4.672  -0.106
  114   3HB   ALA  13           HB3      ALA  13  -7.098   6.173  -0.990
  115    H    GLU  14           HN       GLU  14  -5.600   4.337  -3.866
  116    HA   GLU  14           HA       GLU  14  -6.254   6.836  -5.344
  117   1HB   GLU  14           HB2      GLU  14  -3.887   4.936  -5.507
  118   2HB   GLU  14           HB1      GLU  14  -3.975   6.546  -6.218
  119   1HG   GLU  14           HG2      GLU  14  -4.385   6.162  -3.257
  120   2HG   GLU  14           HG1      GLU  14  -2.761   6.258  -3.930
  121    H    SER  15           HN       SER  15  -7.743   4.145  -5.639
  122    HA   SER  15           HA       SER  15  -7.055   2.966  -8.172
  123   1HB   SER  15           HB2      SER  15  -8.473   2.015  -6.302
  124   2HB   SER  15           HB1      SER  15  -9.758   3.112  -6.800
  125    HG   SER  15           HG       SER  15  -9.746   2.107  -8.831