*HEADER    DE NOVO PROTEIN                         16-DEC-99   1DNG              
*TITLE     NMR STRUCTURE OF A MODEL HYDROPHILIC AMPHIPATHIC HELICAL              
*TITLE    2 ACIDIC PEPTIDE                                                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: GLN-ALA-PRO-ALA-TYR-GLU-GLU-ALA-ALA-GLU-GLU-LEU-           
*COMPND   3 ALA-LYS-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 (L62A, K64E, K65E, I66A, I67A, K68E, K69E, L71A, E72K)               
*SOURCE   6 CHEMICALLY SYNTHESIZED                                               
*KEYWDS    HYDROPHILIC AMPHIPATHIC ACIDIC HELIX PEPTIDE MODEL, DE NOVO           
*KEYWDS   2 PROTEIN                                                              
*EXPDTA    NMR                                                                   
*AUTHOR    R.MONTSERRET, M.J.MCLEISH, A.BOCKMANN, C.GEOURJON, F.PENIN            
*REVDAT   1   12-JAN-00 1DNG    0                                                

! =======================================================
! ==        Analyse des structures Xplor               ==
! ==           IBCP-CNRS UPR 412, Lyon                 ==
! ==        by C. Geourjon (geourjon@ibcp.fr)          ==
! ==           G. Del?age (deleage@ibcp.fr)            ==
! =======================================================
!                 
assign (resid   5  and  name  C   )(resid   6  and  name  N   )
       (resid   6  and  name  CA  )(resid   6  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid   6  and  name  C   )(resid   7  and  name  N   )
       (resid   7  and  name  CA  )(resid   7  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid   7  and  name  C   )(resid   8  and  name  N   )
       (resid   8  and  name  CA  )(resid   8  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid   8  and  name  C   )(resid   9  and  name  N   )
       (resid   9  and  name  CA  )(resid   9  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid   9  and  name  C   )(resid  10  and  name  N   )
       (resid  10  and  name  CA  )(resid  10  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid  10  and  name  C   )(resid  11  and  name  N   )
       (resid  11  and  name  CA  )(resid  11  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid  11  and  name  C   )(resid  12  and  name  N   )
       (resid  12  and  name  CA  )(resid  12  and  name  C   ) 1.0   -60.0 30.0 2
assign (resid  12  and  name  C   )(resid  13  and  name  N   )
       (resid  13  and  name  CA  )(resid  13  and  name  C   ) 1.0   -60.0 30.0 2
!                                                              
assign (resid    1 and  name HA   )(resid    2 and  name HN   ) 2.8 1.0 0.3
assign (resid    1 and  name HA   )(resid    2 and  name HA   ) 5.0 3.2 0.5
assign (resid    1 and  name HB1  )(resid    2 and  name HN   ) 6.0 4.2 0.4
assign (resid    1 and  name HB2  )(resid    2 and  name HN   ) 6.0 4.2 0.5
assign (resid    1 and  name HG#  )(resid    2 and  name HN   ) 6.0 4.2 1.5                                                         
!                                                                               
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 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 HG#  ) 6.0 4.2 1.4
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 0.3
assign (resid    2 and  name HB#  )(resid    3 and  name HA   ) 6.0 4.2 1.5
assign (resid    2 and  name HB#  )(resid    3 and  name HG#  ) 6.0 4.2 2.4
assign (resid    2 and  name HB#  )(resid    3 and  name HD1  ) 6.0 4.2 1.4
assign (resid    2 and  name HB#  )(resid    3 and  name HD2  ) 6.0 4.2 1.3
assign (resid    2 and  name HA   )(resid    4 and  name HN   ) 5.0 3.2 0.3                                              
assign (resid    2 and  name HA   )(resid    5 and  name HN   ) 3.9 2.1 0.4
assign (resid    2 and  name HA   )(resid    5 and  name HB#  ) 6.0 4.2 1.5
assign (resid    2 and  name HA   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
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 3.5
assign (resid    2 and  name HB#  )(resid    5 and  name HE*  ) 6.0 4.2 3.5
assign (resid    2 and  name HA   )(resid    6 and  name HG#  ) 5.0 3.2 1.5                                                                                                      
!                                                                               
assign (resid    3 and  name HA   )(resid    4 and  name HN   ) 2.8 1.0 0.3
assign (resid    3 and  name HB1  )(resid    4 and  name HN   ) 6.0 4.2 0.4
assign (resid    3 and  name HB2  )(resid    4 and  name HN   ) 6.0 4.2 0.4
assign (resid    3 and  name HG#  )(resid    4 and  name HN   ) 6.0 4.2 1.4
assign (resid    3 and  name HD1  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HD2  )(resid    4 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HB1  )(resid    5 and  name HD*  ) 6.0 4.2 2.5
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 2.5
assign (resid    3 and  name HB2  )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    3 and  name HB2  )(resid    6 and  name HN   ) 6.0 4.2 0.5
!                                                                                                                             
assign (resid    4 and  name HN   )(resid    5 and  name HN   ) 2.8 1.0 0.3
assign (resid    4 and  name HA   )(resid    5 and  name HB#  ) 6.0 4.2 1.4
assign (resid    4 and  name HA   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    4 and  name HB#  )(resid    5 and  name HN   ) 6.0 4.2 1.3                                                  
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   ) 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    4 and  name HA   )(resid    7 and  name HB#  ) 3.9 2.1 1.4
assign (resid    4 and  name HA   )(resid    8 and  name HN   ) 5.0 3.2 0.5
!                                                                                                                           
assign (resid    5 and  name HN   )(resid    6 and  name HN   ) 2.8 1.0 0.3
assign (resid    5 and  name HA   )(resid    6 and  name HN   ) 2.8 1.0 0.3
assign (resid    5 and  name HA   )(resid    6 and  name HB#  ) 5.0 4.2 1.4
assign (resid    5 and  name HB#  )(resid    6 and  name HN   ) 2.8 1.0 1.3
assign (resid    5 and  name HB#  )(resid    6 and  name HA   ) 5.0 3.2 1.5
assign (resid    5 and  name HB#  )(resid    6 and  name HB#  ) 5.0 3.2 2.5
assign (resid    5 and  name HB#  )(resid    6 and  name HG#  ) 5.0 3.2 2.5
assign (resid    5 and  name HD*  )(resid    6 and  name HN   ) 6.0 4.2 2.4
assign (resid    5 and  name HD*  )(resid    6 and  name HA   ) 6.0 4.2 2.4                                                         
assign (resid    5 and  name HE*  )(resid    6 and  name HA   ) 6.0 4.2 2.5                                                               
assign (resid    5 and  name HB#  )(resid    7 and  name HN   ) 5.0 3.2 1.5
assign (resid    5 and  name HD*  )(resid    7 and  name HN   ) 6.0 4.2 2.5
assign (resid    5 and  name HD*  )(resid    7 and  name HB#  ) 6.0 4.2 3.5
assign (resid    5 and  name HE*  )(resid    7 and  name HA   ) 6.0 4.2 2.5
assign (resid    5 and  name HE*  )(resid    7 and  name HB#  ) 6.0 4.2 3.5
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   ) 6.0 4.2 2.5
assign (resid    5 and  name HE*  )(resid    8 and  name HN   ) 6.0 4.2 2.5
!                                                                                                                       
assign (resid    6 and  name HN   )(resid    7 and  name HN   ) 2.8 1.0 0.3                                                               
assign (resid    6 and  name HA   )(resid    7 and  name HN   ) 2.8 1.0 0.3
assign (resid    6 and  name HB#  )(resid    7 and  name HN   ) 3.9 2.1 1.4                                                        
assign (resid    6 and  name HG#  )(resid    7 and  name HN   ) 3.9 2.1 1.4
assign (resid    6 and  name HN   )(resid    8 and  name HN   ) 3.9 2.1 0.4
assign (resid    6 and  name HB#  )(resid    8 and  name HN   ) 5.0 3.2 1.5
assign (resid    6 and  name HA   )(resid    9 and  name HN   ) 3.9 2.1 0.4
assign (resid    6 and  name HA   )(resid    9 and  name HB#  ) 2.8 1.0 1.3
assign (resid    6 and  name HB#  )(resid    9 and  name HN   ) 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   ) 2.8 1.0 0.3
assign (resid    7 and  name HB#  )(resid    8 and  name HN   ) 2.8 1.0 1.3
assign (resid    7 and  name HG#  )(resid    8 and  name HN   ) 3.9 2.1 1.4
assign (resid    7 and  name HB#  )(resid    9 and  name HN   ) 3.9 2.1 1.4
assign (resid    7 and  name HG#  )(resid    9 and  name HN   ) 3.9 2.1 1.4
assign (resid    7 and  name HA   )(resid   10 and  name HN   ) 3.9 2.1 0.4
assign (resid    7 and  name HA   )(resid   10 and  name HB#  ) 3.9 2.1 1.4
assign (resid    7 and  name HA   )(resid   10 and  name HG1  ) 5.0 3.2 0.5
!                                                                                                                           
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 2.8 1.0 0.3
assign (resid    8 and  name HA   )(resid    9 and  name HN   ) 3.9 2.1 0.4
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    8 and  name HA   )(resid   11 and  name HG#  ) 3.9 2.1 1.4
assign (resid    8 and  name HA   )(resid   12 and  name HN   ) 3.9 2.1 0.4
!                                                                                                                                
assign (resid    9 and  name HN   )(resid   10 and  name HN   ) 2.8 1.0 0.3
assign (resid    9 and  name HB#  )(resid   10 and  name HB#  ) 3.9 2.1 2.4
assign (resid    9 and  name HN   )(resid   11 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 HB1  ) 3.9 2.1 0.4
assign (resid    9 and  name HA   )(resid   12 and  name HB2  ) 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*  ) 3.9 2.1 2.8
assign (resid    9 and  name HB#  )(resid   12 and  name HD*  ) 3.9 2.1 3.8
!                                                                                                                              
assign (resid   10 and  name HN   )(resid   11 and  name HN   ) 2.8 1.0 0.3
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   ) 3.9 2.1 0.4
assign (resid   10 and  name HN   )(resid   12 and  name HD*  ) 5.0 3.2 2.9
assign (resid   10 and  name HN   )(resid   13 and  name HB#  ) 5.0 3.2 1.5
assign (resid   10 and  name HA   )(resid   13 and  name HB#  ) 3.9 2.1 1.3
assign (resid   10 and  name HB#  )(resid   13 and  name HB#  ) 5.0 3.2 2.5
!                                                                                                                                          
assign (resid   11 and  name HN   )(resid   12 and  name HN   ) 2.8 1.0 0.3
assign (resid   11 and  name HN   )(resid   12 and  name HB1  ) 5.0 3.2 0.5
assign (resid   11 and  name HN   )(resid   12 and  name HG   ) 5.0 3.2 0.5
assign (resid   11 and  name HN   )(resid   12 and  name HD*  ) 5.0 3.2 2.9
assign (resid   11 and  name HB#  )(resid   12 and  name HN   ) 2.8 1.0 1.3
assign (resid   11 and  name HB#  )(resid   12 and  name HD*  ) 5.0 3.2 3.9
assign (resid   11 and  name HG#  )(resid   12 and  name HN   ) 3.9 2.1 1.4
assign (resid   11 and  name HG#  )(resid   12 and  name HD*  ) 5.0 3.2 3.9
assign (resid   11 and  name HN   )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   11 and  name HN   )(resid   13 and  name HB#  ) 5.0 3.2 1.5
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 HG#  ) 3.9 2.1 1.4
assign (resid   11 and  name HA   )(resid   14 and  name HD#  ) 3.9 2.1 1.4
assign (resid   11 and  name HA   )(resid   14 and  name HE#  ) 3.9 2.1 1.4
assign (resid   11 and  name HB#  )(resid   14 and  name HN   ) 5.0 3.2 1.5                                                               
!                                                                               
assign (resid   12 and  name HN   )(resid   13 and  name HN   ) 2.8 1.0 0.3
assign (resid   12 and  name HN   )(resid   13 and  name HB#  ) 3.9 2.1 1.4
assign (resid   12 and  name HB1  )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   12 and  name HB1  )(resid   13 and  name HB#  ) 5.0 3.2 1.5
assign (resid   12 and  name HB2  )(resid   13 and  name HN   ) 3.9 2.1 0.4
assign (resid   12 and  name HB2  )(resid   13 and  name HB#  ) 5.0 3.2 1.5
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   13 and  name HB#  ) 5.0 3.2 3.9
assign (resid   12 and  name HN   )(resid   14 and  name HN   ) 3.9 2.1 0.4
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#  ) 3.9 2.1 1.4                                                               
!                                                                               
assign (resid   13 and  name HN   )(resid   14 and  name HN   ) 2.8 1.0 0.3
assign (resid   13 and  name HN   )(resid   14 and  name HB#  ) 5.0 3.2 1.5
assign (resid   13 and  name HB#  )(resid   14 and  name HN   ) 2.8 1.0 1.3
assign (resid   13 and  name HB#  )(resid   15 and  name HN   ) 3.9 2.1 1.4
!                                                                                                                              
assign (resid   14 and  name HA   )(resid   15 and  name HN   ) 2.8 1.0 0.3                                                             
assign (resid   14 and  name HB#  )(resid   15 and  name HN   ) 3.9 2.1 1.4                                                            
assign (resid   14 and  name HD#  )(resid   15 and  name HN   ) 3.9 2.1 1.4                                                  
!                                                                               
assign (resid    3 and  name HB1  )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    3 and  name HG#  )(resid    5 and  name HD*  ) 6.0 4.2 3.5
assign (resid    3 and  name HG#  )(resid    5 and  name HE*  ) 6.0 4.2 3.4
assign (resid    4 and  name HA   )(resid    5 and  name HN   ) 2.8 1.0 0.3
assign (resid    4 and  name HB#  )(resid    7 and  name HN   ) 6.0 4.2 1.5
assign (resid    5 and  name HD*  )(resid    7 and  name HG#  ) 6.0 4.2 3.4
assign (resid    5 and  name HE*  )(resid    7 and  name HG#  ) 6.0 4.2 3.5
assign (resid    5 and  name HD*  )(resid    8 and  name HB#  ) 6.0 4.2 3.4
assign (resid    5 and  name HE*  )(resid    8 and  name HB#  ) 6.0 4.2 3.5
assign (resid    5 and  name HA   )(resid    9 and  name HN   ) 5.0 3.2 0.5
assign (resid    5 and  name HB#  )(resid    9 and  name HN   ) 6.0 4.2 1.5
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    6 and  name HN   )(resid    8 and  name HB#  ) 5.0 3.2 1.5
assign (resid    6 and  name HA   )(resid   10 and  name HN   ) 5.0 3.2 0.5
assign (resid    7 and  name HN   )(resid    8 and  name HB#  ) 3.9 2.1 1.4
assign (resid    7 and  name HA   )(resid   11 and  name HN   ) 5.0 3.2 0.5
assign (resid    8 and  name HB#  )(resid   11 and  name HB#  ) 3.9 2.1 2.4
assign (resid    8 and  name HB#  )(resid   11 and  name HG#  ) 3.9 2.1 2.4
assign (resid    8 and  name HB#  )(resid   12 and  name HN   ) 3.9 2.1 1.4
assign (resid   10 and  name HB#  )(resid   11 and  name HN   ) 2.8 1.0 1.3
assign (resid   10 and  name HA   )(resid   14 and  name HN   ) 5.0 3.2 0.5                                                            
assign (resid   11 and  name HG#  )(resid   12 and  name HG   ) 5.0 3.2 1.5                                                       
assign (resid   13 and  name HA   )(resid   14 and  name HN   ) 3.9 2.1 0.4
assign (resid   13 and  name HA   )(resid   15 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
assign (resid   14 and  name HN   )(resid   15 and  name HN   ) 3.9 2.1 0.4                                                
!                                                                               
assign (resid    2 and  name HB#  )(resid    3 and  name HB1  ) 6.0 4.2 1.5
assign (resid    2 and  name HB#  )(resid    3 and  name HB2  ) 6.0 4.2 1.5
assign (resid    2 and  name HB#  )(resid    6 and  name HB#  ) 6.0 4.2 2.5
assign (resid    2 and  name HB#  )(resid    6 and  name HG#  ) 6.0 4.2 2.5
assign (resid    3 and  name HB1  )(resid    4 and  name HA   ) 6.0 4.2 0.5
assign (resid    3 and  name HB2  )(resid    4 and  name HA   ) 6.0 4.2 0.5
assign (resid    3 and  name HG#  )(resid    4 and  name HA   ) 6.0 4.2 1.5
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 HG#  )(resid    5 and  name HB#  ) 6.0 4.2 2.5
assign (resid    3 and  name HA   )(resid    6 and  name HN   ) 5.0 3.2 0.5
assign (resid    3 and  name HB1  )(resid    6 and  name HN   ) 6.0 4.2 0.5
assign (resid    3 and  name HD1  )(resid    6 and  name HG#  ) 6.0 4.2 1.5
assign (resid    3 and  name HD2  )(resid    6 and  name HG#  ) 6.0 4.2 1.5
assign (resid    4 and  name HN   )(resid    5 and  name HD*  ) 6.0 4.2 2.5
assign (resid    4 and  name HN   )(resid    5 and  name HE*  ) 6.0 4.2 2.5
assign (resid    4 and  name HN   )(resid    6 and  name HN   ) 5.0 3.2 0.5
assign (resid    4 and  name HA   )(resid    7 and  name HG#  ) 5.0 3.2 1.5
assign (resid    5 and  name HN   )(resid    6 and  name HB#  ) 5.0 3.2 1.5
assign (resid    5 and  name HN   )(resid    6 and  name HG#  ) 5.0 3.2 1.5
assign (resid    5 and  name HA   )(resid    6 and  name HG#  ) 5.0 3.2 1.5
assign (resid    5 and  name HE*  )(resid    6 and  name HN   ) 6.0 4.2 2.5
assign (resid    5 and  name HB#  )(resid    7 and  name HB#  ) 6.0 4.2 2.5
assign (resid    5 and  name HE*  )(resid    7 and  name HN   ) 6.0 4.2 2.5
assign (resid    5 and  name HA   )(resid   12 and  name HD*  ) 5.0 3.2 2.9
assign (resid    5 and  name HB#  )(resid   12 and  name HD*  ) 6.0 4.2 3.9
assign (resid    5 and  name HD*  )(resid   12 and  name HD*  ) 6.0 4.2 4.9
assign (resid    5 and  name HE*  )(resid   12 and  name HD*  ) 6.0 4.2 4.9
assign (resid    7 and  name HA   )(resid   10 and  name HG2  ) 5.0 3.2 0.5
assign (resid    9 and  name HB#  )(resid   10 and  name HG1  ) 5.0 3.2 1.5
assign (resid    9 and  name HB#  )(resid   10 and  name HG2  ) 5.0 3.2 1.5
assign (resid    9 and  name HN   )(resid   12 and  name HD*  ) 5.0 3.2 2.9
assign (resid    9 and  name HB#  )(resid   12 and  name HB1  ) 5.0 3.2 1.5
assign (resid    9 and  name HB#  )(resid   12 and  name HB2  ) 5.0 3.2 1.5
assign (resid   10 and  name HG1  )(resid   11 and  name HN   ) 5.0 3.2 0.5
assign (resid   10 and  name HG2  )(resid   11 and  name HN   ) 5.0 3.2 0.5
assign (resid   10 and  name HN   )(resid   12 and  name HB1  ) 6.0 4.2 0.5
assign (resid   10 and  name HN   )(resid   12 and  name HB2  ) 5.0 3.2 0.5
assign (resid   10 and  name HN   )(resid   12 and  name HG   ) 5.0 3.2 0.5
assign (resid   10 and  name HG1  )(resid   13 and  name HB#  ) 5.0 3.2 1.5
assign (resid   10 and  name HG2  )(resid   13 and  name HB#  ) 5.0 3.2 1.5
assign (resid   10 and  name HA   )(resid   14 and  name HB#  ) 5.0 3.2 1.5
assign (resid   10 and  name HA   )(resid   14 and  name HE#  ) 5.0 3.2 1.5
assign (resid   10 and  name HB#  )(resid   14 and  name HB#  ) 5.0 3.2 2.5
assign (resid   10 and  name HB#  )(resid   14 and  name HE#  ) 5.0 3.2 2.5
assign (resid   10 and  name HG1  )(resid   14 and  name HB#  ) 5.0 3.2 1.5
assign (resid   10 and  name HG1  )(resid   14 and  name HE#  ) 5.0 3.2 1.5
assign (resid   10 and  name HG2  )(resid   14 and  name HB#  ) 5.0 3.2 1.5
assign (resid   10 and  name HG2  )(resid   14 and  name HE#  ) 5.0 3.2 1.5
assign (resid   11 and  name HN   )(resid   12 and  name HB2  ) 5.0 3.2 0.5
assign (resid   11 and  name HN   )(resid   14 and  name HB#  ) 5.0 3.2 1.5
assign (resid   11 and  name HG#  )(resid   14 and  name HN   ) 5.0 3.2 1.5
assign (resid   12 and  name HB1  )(resid   14 and  name HN   ) 5.0 3.2 0.5
assign (resid   12 and  name HB2  )(resid   14 and  name HN   ) 5.0 3.2 0.5
assign (resid   12 and  name HD*  )(resid   15 and  name HN   ) 5.0 3.2 2.9




  Entry H atom name         Submitted Coord H atom name
    1   1H    GLN   1           HT1      GLN   1 -11.343  -1.203  -4.371
    2   2H    GLN   1           HT2      GLN   1 -12.928  -0.785  -3.926
    3   3H    GLN   1           HT3      GLN   1 -11.879  -1.489  -2.788
    4    HA   GLN   1           HA       GLN   1 -11.428   1.171  -4.052
    5   1HB   GLN   1           HB2      GLN   1 -12.981   0.187  -1.706
    6   2HB   GLN   1           HB1      GLN   1 -12.026   1.648  -1.455
    7   1HG   GLN   1           HG2      GLN   1 -13.156   2.815  -3.194
    8   2HG   GLN   1           HG1      GLN   1 -13.869   1.332  -3.830
    9   1HE2  GLN   1          HE21      GLN   1 -15.732   0.434  -2.701
   10   2HE2  GLN   1          HE22      GLN   1 -16.558   1.313  -1.507
   11    H    ALA   2           HN       ALA   2  -9.848   2.400  -2.578
   12    HA   ALA   2           HA       ALA   2  -7.864   0.546  -1.300
   13   1HB   ALA   2           HB1      ALA   2  -6.356   1.140  -2.877
   14   2HB   ALA   2           HB2      ALA   2  -6.658   2.852  -2.580
   15   3HB   ALA   2           HB3      ALA   2  -7.656   1.967  -3.733
   16    HA   PRO   3           HA       PRO   3  -8.773   4.017   1.544
   17   1HB   PRO   3           HB2      PRO   3  -9.200   2.493   3.767
   18   2HB   PRO   3           HB1      PRO   3 -10.454   2.823   2.561
   19   1HG   PRO   3           HG2      PRO   3  -8.940   0.354   3.059
   20   2HG   PRO   3           HG1      PRO   3 -10.540   0.575   2.342
   21   1HD   PRO   3           HD2      PRO   3  -8.110   0.082   0.983
   22   2HD   PRO   3           HD1      PRO   3  -9.682   0.483   0.262
   23    H    ALA   4           HN       ALA   4  -6.372   4.345   1.144
   24    HA   ALA   4           HA       ALA   4  -4.163   4.572   1.936
   25   1HB   ALA   4           HB1      ALA   4  -5.303   3.885   4.642
   26   2HB   ALA   4           HB2      ALA   4  -5.761   5.381   3.828
   27   3HB   ALA   4           HB3      ALA   4  -4.072   5.081   4.236
   28    H    TYR   5           HN       TYR   5  -5.327   1.728   1.373
   29    HA   TYR   5           HA       TYR   5  -3.371   0.158   2.997
   30   1HB   TYR   5           HB2      TYR   5  -4.999  -1.430   3.098
   31   2HB   TYR   5           HB1      TYR   5  -6.081  -0.169   2.522
   32    HD1  TYR   5           HD1      TYR   5  -4.488  -3.323   1.762
   33    HD2  TYR   5           HD2      TYR   5  -6.465   0.065   0.011
   34    HE1  TYR   5           HE1      TYR   5  -4.906  -4.632  -0.301
   35    HE2  TYR   5           HE2      TYR   5  -6.882  -1.245  -2.053
   36    HH   TYR   5           HH       TYR   5  -5.323  -3.844  -2.928
   37    H    GLU   6           HN       GLU   6  -4.330   1.031  -0.272
   38    HA   GLU   6           HA       GLU   6  -2.675  -0.861  -1.680
   39   1HB   GLU   6           HB2      GLU   6  -2.950   0.841  -3.549
   40   2HB   GLU   6           HB1      GLU   6  -4.455   0.285  -2.824
   41   1HG   GLU   6           HG2      GLU   6  -4.919   2.329  -1.901
   42   2HG   GLU   6           HG1      GLU   6  -3.226   2.679  -1.567
   43    H    GLU   7           HN       GLU   7  -2.024   2.294  -0.252
   44    HA   GLU   7           HA       GLU   7   0.580   2.680  -1.456
   45   1HB   GLU   7           HB2      GLU   7   0.768   4.431   0.286
   46   2HB   GLU   7           HB1      GLU   7  -0.813   4.489  -0.490
   47   1HG   GLU   7           HG2      GLU   7  -1.624   2.978   1.437
   48   2HG   GLU   7           HG1      GLU   7  -0.112   3.391   2.240
   49    H    ALA   8           HN       ALA   8  -0.588   1.166   1.516
   50    HA   ALA   8           HA       ALA   8   2.012   0.674   2.690
   51   1HB   ALA   8           HB1      ALA   8   0.702  -0.782   4.181
   52   2HB   ALA   8           HB2      ALA   8  -0.655  -0.733   3.056
   53   3HB   ALA   8           HB3      ALA   8  -0.161   0.731   3.907
   54    H    ALA   9           HN       ALA   9   0.021  -0.990   0.300
   55    HA   ALA   9           HA       ALA   9   1.191  -3.595   0.398
   56   1HB   ALA   9           HB1      ALA   9   0.283  -2.090  -2.074
   57   2HB   ALA   9           HB2      ALA   9  -0.852  -2.726  -0.883
   58   3HB   ALA   9           HB3      ALA   9   0.195  -3.827  -1.780
   59    H    GLU  10           HN       GLU  10   2.160  -0.623  -1.315
   60    HA   GLU  10           HA       GLU  10   4.452  -1.793  -2.669
   61   1HB   GLU  10           HB2      GLU  10   3.400   0.970  -2.059
   62   2HB   GLU  10           HB1      GLU  10   4.991   0.772  -2.793
   63   1HG   GLU  10           HG2      GLU  10   4.130  -0.100  -4.762
   64   2HG   GLU  10           HG1      GLU  10   2.675  -0.711  -3.977
   65    H    GLU  11           HN       GLU  11   3.932  -0.072   0.397
   66    HA   GLU  11           HA       GLU  11   6.727   0.220   1.100
   67   1HB   GLU  11           HB2      GLU  11   4.547   1.394   1.948
   68   2HB   GLU  11           HB1      GLU  11   4.416   0.009   3.033
   69   1HG   GLU  11           HG2      GLU  11   5.660   1.442   4.360
   70   2HG   GLU  11           HG1      GLU  11   6.960   0.587   3.532
   71    H    LEU  12           HN       LEU  12   4.266  -2.267   1.613
   72    HA   LEU  12           HA       LEU  12   5.654  -3.876   3.543
   73   1HB   LEU  12           HB2      LEU  12   3.486  -4.250   1.485
   74   2HB   LEU  12           HB1      LEU  12   4.093  -5.644   2.371
   75    HG   LEU  12           HG       LEU  12   2.979  -3.119   3.619
   76   1HD1  LEU  12          HD11      LEU  12   1.822  -5.920   3.593
   77   2HD1  LEU  12          HD12      LEU  12   1.320  -4.647   2.480
   78   3HD1  LEU  12          HD13      LEU  12   1.058  -4.456   4.214
   79   1HD2  LEU  12          HD21      LEU  12   4.258  -5.610   4.718
   80   2HD2  LEU  12          HD22      LEU  12   3.014  -4.787   5.659
   81   3HD2  LEU  12          HD23      LEU  12   4.490  -3.933   5.211
   82    H    ALA  13           HN       ALA  13   5.438  -4.121  -0.023
   83    HA   ALA  13           HA       ALA  13   7.337  -6.316  -0.229
   84   1HB   ALA  13           HB1      ALA  13   6.356  -4.272  -2.251
   85   2HB   ALA  13           HB2      ALA  13   5.546  -5.791  -1.867
   86   3HB   ALA  13           HB3      ALA  13   7.132  -5.808  -2.638
   87    H    LYS  14           HN       LYS  14   7.558  -2.795  -0.302
   88    HA   LYS  14           HA       LYS  14  10.454  -2.891  -0.996
   89   1HB   LYS  14           HB2      LYS  14   8.926  -1.383  -2.211
   90   2HB   LYS  14           HB1      LYS  14   8.418  -0.655  -0.690
   91   1HG   LYS  14           HG2      LYS  14  11.271  -0.543  -0.795
   92   2HG   LYS  14           HG1      LYS  14  10.645   0.062  -2.331
   93   1HD   LYS  14           HD2      LYS  14   9.708   0.984   0.403
   94   2HD   LYS  14           HD1      LYS  14  10.840   1.865  -0.622
   95   1HE   LYS  14           HE2      LYS  14   8.281   1.061  -1.922
   96   2HE   LYS  14           HE1      LYS  14   8.166   2.326  -0.684
   97   1HZ   LYS  14           HZ1      LYS  14  10.324   2.421  -2.695
   98   2HZ   LYS  14           HZ2      LYS  14   9.627   3.693  -1.807
   99   3HZ   LYS  14           HZ3      LYS  14   8.776   2.987  -3.097
  100    H    SER  15           HN       SER  15  10.161  -4.002   1.456
  101    HA   SER  15           HA       SER  15  10.839  -1.809   3.396
  102   1HB   SER  15           HB2      SER  15   8.879  -3.949   3.426
  103   2HB   SER  15           HB1      SER  15   9.978  -4.104   4.792
  104    HG   SER  15           HG       SER  15   8.286  -1.961   4.073