*HEADER    PROTEIN BINDING                         01-SEP-14   2MTW              
*TITLE     EVIDENCE SUPPORTING THE HYPOTHESIS THAT SPECIFICALLY MODIFYING A      
*TITLE    2 MALARIA PEPTIDE TO FIT INTO HLA-DR 1*03 MOLECULES INDUCES ANTIBODY   
*TITLE    3 PRODUCTION AND PROTECTION                                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ERYTHROCYTE-BINDING ANTIGEN 175;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 1221-1239;                                    
*COMPND   5 SYNONYM: EBA-175;                                                    
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM CAMP/MALAYSIA;            
*SOURCE   4 ORGANISM_TAXID: 5835                                                 
*KEYWDS    EBA-175, PROTEIN BINDING                                              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    G.CIFUENTES, L.SALAZAR, L.VARGAS, C.PARRA, M.VANEGAS, J.CORTES,       
*AUTHOR   2 M.SANDOVAL, M.PATARROYO                                              
*REVDAT   1   04-FEB-15 2MTW    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:LEU_14:HD1*   1:LEU_14:HD2*   1:LEU_14:CD1    1:LEU_14:CD2    1:LEU_14:CG    
!
#chiral
1:TYR_1:CA         S
1:THR_2:CA         S
1:THR_2:CB         R
1:ASN_3:CA         S
1:GLN_4:CA         S
1:ASN_5:CA         S
1:ILE_6:CA         S
1:ILE_6:CB         S
1:ASN_7:CA         S
1:ILE_8:CA         S
1:ILE_8:CB         S
1:SER_9:CA         S
1:GLN_10:CA        S
1:GLU_11:CA        S
1:ARG_12:CA        S
1:ASP_13:CA        S
1:LEU_14:CA        S
1:GLN_15:CA        S
1:LYS_16:CA        S
1:HIS_17:CA        S
1:PHE_19:CA        S
1:HIS_20:CA        S
!
#NOE_distance
1:TYR_1:HN         1:TYR_1:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:                                 
1:THR_2:HN         1:THR_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_3:HN         1:ASN_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:GLN_4:HN         1:GLN_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASN_5:HN         1:ASN_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_6:HN         1:ILE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:          
1:ASN_7:HN         1:ASN_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_8:HN         1:ILE_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:SER_9:HN         1:SER_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:              
1:GLN_10:HN        1:GLN_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:GLU_11:HN        1:GLU_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_12:HN        1:ARG_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:          
1:ASP_13:HN        1:ASP_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:          
1:LEU_14:HN        1:LEU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:GLN_15:HN        1:GLN_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:                                                                        
1:LYS_16:HN        1:LYS_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:         
1:HIS_17:HN        1:HIS_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:     
1:PHE_19:HN        1:PHE_19:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:HIS_20:HN        1:HIS_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:THR_2:HN         1:TYR_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASN_3:HN         1:THR_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_4:HN         1:ASN_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:          
1:ASN_5:HN         1:GLN_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ILE_6:HN         1:ASN_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:         
1:ASN_7:HN         1:ILE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:   
1:ILE_8:HN         1:ASN_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:SER_9:HN         1:ILE_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_10:HN        1:SER_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:GLU_11:HN        1:GLN_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ARG_12:HN        1:GLU_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ASP_13:HN        1:ARG_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:LEU_14:HN        1:ASP_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:          
1:GLN_15:HN        1:LEU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_16:HN        1:GLN_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:    
1:HIS_17:HN        1:LYS_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:           
1:GLY_18:HN        1:HIS_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:     
1:HIS_20:HN        1:PHE_19:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASN_3:HN         1:TYR_1:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:ASN_7:HN         1:ASN_5:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ILE_8:HN         1:ILE_6:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:    
1:SER_9:HN         1:ASN_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:           
1:PHE_19:HN        1:HIS_17:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:SER_9:HN         1:ILE_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:           
1:GLN_10:HN        1:ASN_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_11:HN        1:ILE_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_12:HN        1:SER_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASP_13:HN        1:GLN_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LEU_14:HN        1:GLU_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:LYS_16:HN        1:ASP_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:HIS_17:HN        1:LEU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:ILE_8:HN         1:GLN_4:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:GLN_10:HN        1:ILE_6:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:ARG_12:HN        1:ILE_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:THR_2:HN         1:ASN_3:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HN         1:GLN_4:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HN         1:ILE_6:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_7:HN         1:ILE_8:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HN         1:ASN_7:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_8:HN         1:SER_9:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HN        1:GLU_11:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HN        1:ARG_12:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_12:HN        1:ASP_13:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_13:HN        1:LEU_14:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HN        1:GLN_15:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HN        1:HIS_17:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_17:HN        1:GLY_18:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong  
1:GLN_10:HN        1:ARG_12:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:GLU_11:HN        1:ASP_13:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:ASN_7:HB*        1:GLN_4:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLN_10:HB*       1:ASN_7:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_11:HB*       1:ILE_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HB*       1:SER_9:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_13:HBR       1:GLN_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_13:HBS       1:GLN_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HB*       1:GLU_11:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLN_15:HB*       1:ARG_12:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_16:HB*       1:ASP_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_17:HBS       1:LEU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_17:HBR       1:LEU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_1:HN         1:TYR_1:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:TYR_1:HN         1:TYR_1:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:TYR_1:HN         1:ACE_1B:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:THR_2:HN         1:THR_2:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:THR_2:HN         1:THR_2:HG2*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HN         1:ASN_3:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HN         1:ASN_3:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HN         1:GLN_4:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:GLN_4:HN         1:GLN_4:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HN         1:GLN_4:HG*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_5:HN         1:ASN_5:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HN         1:ILE_6:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HN         1:ILE_6:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HN         1:ILE_6:HG1S        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ILE_6:HN         1:ILE_6:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_7:HN         1:ASN_7:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HN         1:ILE_8:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_8:HN         1:ILE_8:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HN         1:ILE_8:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HN         1:ILE_8:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:SER_9:HN         1:SER_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:SER_9:HN         1:SER_9:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:GLN_10:HN        1:GLN_10:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HN        1:GLN_10:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HN        1:GLN_10:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HN        1:GLU_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HN        1:GLU_11:HGS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_11:HN        1:GLU_11:HGR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ARG_12:HN        1:ARG_12:HD*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_12:HN        1:ARG_12:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HN        1:ARG_12:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HN        1:ARG_12:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_13:HN        1:ASP_13:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_13:HN        1:ASP_13:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HN        1:LEU_14:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HN        1:LEU_14:HDR*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HN        1:LEU_14:HDS*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HN        1:GLN_15:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HN        1:GLN_15:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HN        1:GLN_15:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HN        1:LYS_16:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HN        1:LYS_16:HD*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HN        1:LYS_16:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HN        1:LYS_16:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_17:HN        1:HIS_17:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:HIS_17:HN        1:HIS_17:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_19:HN        1:PHE_19:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:HIS_20:HN        1:HIS_20:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_20:HN        1:HIS_20:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_18:HN        1:HIS_17:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_18:HN        1:HIS_17:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_2:HN         1:TYR_1:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_2:HN         1:TYR_1:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HN        1:ASP_13:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HN        1:ASP_13:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_20:HN        1:PHE_19:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_9:HN         1:ASN_7:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:     
1:ILE_8:HN         1:ASN_7:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ILE_6:HN         1:ASN_5:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:GLN_4:HN         1:ASN_3:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLN_4:HN         1:ASN_3:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_5:HN         1:GLN_4:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_5:HN         1:GLN_4:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ARG_12:HN        1:GLU_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HN         1:GLN_4:HG*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_7:HN         1:ILE_6:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HN        1:GLN_10:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_9:HN         1:ILE_8:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_7:HN         1:ILE_6:HG1S        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_9:HN         1:ILE_8:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_7:HN         1:ILE_6:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:TYR_1:HBR        1:TYR_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:TYR_1:HBS        1:TYR_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:TYR_1:HBS        1:TYR_1:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_2:HB         1:THR_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_2:HG2*       1:THR_2:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_2:HB         1:THR_2:HG2*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HBS        1:ASN_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HBR        1:ASN_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HBR        1:ASN_3:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HBR        1:GLN_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HBS        1:GLN_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HG*        1:GLN_4:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HBS        1:GLN_4:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HBS        1:GLN_4:HG*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HBR        1:GLN_4:HG*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HB*        1:ASN_5:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HB         1:ILE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HG1R       1:ILE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HG1S       1:ILE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HD1*       1:ILE_6:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HB         1:ILE_6:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HB         1:ILE_6:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HB         1:ILE_6:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HG1R       1:ILE_6:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HG1R       1:ILE_6:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_6:HG1S       1:ILE_6:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_7:HB*        1:ASN_7:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HB         1:ILE_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HG1R       1:ILE_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HG1S       1:ILE_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HD1*       1:ILE_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HB         1:ILE_8:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HB         1:ILE_8:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HB         1:ILE_8:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HG1R       1:ILE_8:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HG1R       1:ILE_8:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_8:HG1S       1:ILE_8:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_9:HBS        1:SER_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_9:HBR        1:SER_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_9:HBR        1:SER_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HB*       1:GLN_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HGS       1:GLN_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HGR       1:GLN_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HB*       1:GLN_10:HGS        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HB*       1:GLN_10:HGR        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HGS       1:GLN_10:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HB*       1:GLU_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HGS       1:GLU_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HGR       1:GLU_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HB*       1:GLU_11:HGS        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HB*       1:GLU_11:HGR        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_11:HGS       1:GLU_11:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HD*       1:ARG_12:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HB*       1:ARG_12:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HGS       1:ARG_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HGR       1:ARG_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HB*       1:ARG_12:HGS        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HB*       1:ARG_12:HGR        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_12:HGR       1:ARG_12:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_13:HBR       1:ASP_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_13:HBS       1:ASP_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_13:HBR       1:ASP_13:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HB*       1:LEU_14:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HDR*      1:LEU_14:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HDS*      1:LEU_14:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HB*       1:LEU_14:HDR*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HB*       1:LEU_14:HDS*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_14:HDS*      1:LEU_14:HDR*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HB*       1:GLN_15:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HGS       1:GLN_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HGR       1:GLN_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HB*       1:GLN_15:HGS        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HB*       1:GLN_15:HGR        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HGS       1:GLN_15:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HB*       1:LYS_16:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HD*       1:LYS_16:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HGR       1:LYS_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HGS       1:LYS_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HB*       1:LYS_16:HD*        1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HB*       1:LYS_16:HGR        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HB*       1:LYS_16:HGS        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HD*       1:LYS_16:HGR        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HD*       1:LYS_16:HGS        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_16:HGS       1:LYS_16:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_17:HBR       1:HIS_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_17:HBS       1:HIS_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_17:HBR       1:HIS_17:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_19:HB*       1:PHE_19:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_20:HBR       1:HIS_20:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_20:HBS       1:HIS_20:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_20:HBR       1:HIS_20:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_1:HD*        1:TYR_1:HE*         1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_3:HD21       1:ASN_3:HD22        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_4:HE21       1:GLN_4:HE22        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HD21       1:ASN_5:HD22        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_7:HD21       1:ASN_7:HD22        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_10:HE21      1:GLN_10:HE22       1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_15:HE21      1:GLN_15:HE22       1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HN         1:ASN_5:HD21        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:ASN_5:HN         1:ASN_5:HD22        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:ASN_7:HN         1:ASN_7:HD21        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:ASN_7:HN         1:ASN_7:HD22        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
!
#mixing_times
3.000000E+02 
!
#NMR_dihedral
1:TYR_1:CA         1:TYR_1:C          1:THR_2:N          1:THR_2:CA         178.000 180.000 500.00 500.00 1000.000
1:THR_2:CA         1:THR_2:C          1:ASN_3:N          1:ASN_3:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_3:CA         1:ASN_3:C          1:GLN_4:N          1:GLN_4:CA         178.000 180.000 500.00 500.00 1000.000
1:GLN_4:CA         1:GLN_4:C          1:ASN_5:N          1:ASN_5:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_5:CA         1:ASN_5:C          1:ILE_6:N          1:ILE_6:CA         178.000 180.000 500.00 500.00 1000.000
1:ILE_6:CA         1:ILE_6:C          1:ASN_7:N          1:ASN_7:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_7:CA         1:ASN_7:C          1:ILE_8:N          1:ILE_8:CA         178.000 180.000 500.00 500.00 1000.000
1:ILE_8:CA         1:ILE_8:C          1:SER_9:N          1:SER_9:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_9:CA         1:SER_9:C          1:GLN_10:N         1:GLN_10:CA        178.000 180.000 500.00 500.00 1000.000
1:GLN_10:CA        1:GLN_10:C         1:GLU_11:N         1:GLU_11:CA        178.000 180.000 500.00 500.00 1000.000
1:GLU_11:CA        1:GLU_11:C         1:ARG_12:N         1:ARG_12:CA        178.000 180.000 500.00 500.00 1000.000
1:ARG_12:CA        1:ARG_12:C         1:ASP_13:N         1:ASP_13:CA        178.000 180.000 500.00 500.00 1000.000
1:ASP_13:CA        1:ASP_13:C         1:LEU_14:N         1:LEU_14:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_14:CA        1:LEU_14:C         1:GLN_15:N         1:GLN_15:CA        178.000 180.000 500.00 500.00 1000.000
1:GLN_15:CA        1:GLN_15:C         1:LYS_16:N         1:LYS_16:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_16:CA        1:LYS_16:C         1:HIS_17:N         1:HIS_17:CA        178.000 180.000 500.00 500.00 1000.000
1:HIS_17:CA        1:HIS_17:C         1:GLY_18:N         1:GLY_18:CA        178.000 180.000 500.00 500.00 1000.000
1:GLY_18:CA        1:GLY_18:C         1:PHE_19:N         1:PHE_19:CA        178.000 180.000 500.00 500.00 1000.000
1:PHE_19:CA        1:PHE_19:C         1:HIS_20:N         1:HIS_20:CA        178.000 180.000 500.00 500.00 1000.000

  Entry H atom name         Submitted Coord H atom name
    1    H1   TYR   1           H        TYR   1 -16.209  -2.352  -2.084
    2    HA   TYR   1           HA       TYR   1 -17.483   0.242  -1.221
    3    HB2  TYR   1           HB2      TYR   1 -18.865  -1.763  -1.409
    4    HB3  TYR   1           HB3      TYR   1 -17.884  -2.520  -0.165
    5    HD1  TYR   1           HD2      TYR   1 -20.196   0.393  -0.811
    6    HD2  TYR   1           HD3      TYR   1 -18.429  -2.135   2.190
    7    HE1  TYR   1           HE2      TYR   1 -21.681   1.362   0.890
    8    HE2  TYR   1           HE3      TYR   1 -19.916  -1.156   3.881
    9    HH   TYR   1           HH       TYR   1 -22.287   1.367   3.026
   10    H    THR   2           H        THR   2 -15.894  -2.262   0.746
   11    HA   THR   2           HA       THR   2 -14.928  -0.284   2.727
   12    HB   THR   2           HB       THR   2 -14.614  -3.248   2.556
   13    HG1  THR   2           HG1      THR   2 -16.172  -1.538   4.176
   14   HG21  THR   2          HG21      THR   2 -13.844  -1.441   4.925
   15   HG22  THR   2          HG22      THR   2 -12.728  -2.451   3.967
   16   HG23  THR   2          HG23      THR   2 -13.967  -3.223   4.973
   17    H    ASN   3           H        ASN   3 -12.994  -2.737   1.059
   18    HA   ASN   3           HA       ASN   3 -10.842  -2.757   0.146
   19    HB2  ASN   3           HB3      ASN   3 -11.032   0.275  -0.263
   20    HB3  ASN   3           HB2      ASN   3  -9.816  -0.778  -0.938
   21   HD21  ASN   3          HD21      ASN   3 -10.486  -2.332  -2.595
   22   HD22  ASN   3          HD22      ASN   3 -12.000  -1.986  -3.573
   23    H    GLN   4           H        GLN   4 -10.463  -3.363   2.441
   24    HA   GLN   4           HA       GLN   4  -8.766  -1.530   4.012
   25    HB2  GLN   4           HB3      GLN   4 -10.443  -2.795   5.177
   26    HB3  GLN   4           HB2      GLN   4  -9.685  -4.291   4.638
   27    HG2  GLN   4           HG2      GLN   4  -9.141  -3.821   7.003
   28    HG3  GLN   4           HG3      GLN   4  -7.696  -3.892   6.024
   29   HE21  GLN   4          HE21      GLN   4 -10.027  -1.477   7.296
   30   HE22  GLN   4          HE22      GLN   4  -8.745  -0.214   7.652
   31    H    ASN   5           H        ASN   5  -8.301  -4.852   2.857
   32    HA   ASN   5           HA       ASN   5  -5.354  -4.727   2.989
   33    HB2  ASN   5           HB3      ASN   5  -7.068  -6.818   3.080
   34    HB3  ASN   5           HB2      ASN   5  -6.916  -6.826   1.348
   35   HD21  ASN   5          HD21      ASN   5  -4.689  -7.153   0.512
   36   HD22  ASN   5          HD22      ASN   5  -3.501  -8.144   1.505
   37    H    ILE   6           H        ILE   6  -7.571  -4.599   0.256
   38    HA   ILE   6           HA       ILE   6  -5.783  -4.328  -1.903
   39    HB   ILE   6           HB       ILE   6  -8.448  -3.080  -1.652
   40   HG12  ILE   6          HG11      ILE   6  -8.565  -5.510  -1.345
   41   HG13  ILE   6          HG12      ILE   6  -9.269  -4.997  -2.857
   42   HG21  ILE   6          HG21      ILE   6  -6.805  -3.479  -4.224
   43   HG22  ILE   6          HG22      ILE   6  -7.359  -1.939  -3.531
   44   HG23  ILE   6          HG23      ILE   6  -8.543  -3.081  -4.177
   45   HD11  ILE   6          HD11      ILE   6  -7.247  -5.865  -4.129
   46   HD12  ILE   6          HD12      ILE   6  -6.534  -6.397  -2.582
   47   HD13  ILE   6          HD13      ILE   6  -8.045  -7.126  -3.165
   48    H    ASN   7           H        ASN   7  -6.975  -1.755   0.194
   49    HA   ASN   7           HA       ASN   7  -5.534   0.412  -1.151
   50    HB2  ASN   7           HB2      ASN   7  -7.794   0.706   0.040
   51    HB3  ASN   7           HB3      ASN   7  -6.956   0.545   1.568
   52   HD21  ASN   7          HD21      ASN   7  -7.267   2.585  -1.339
   53   HD22  ASN   7          HD22      ASN   7  -6.680   4.113  -0.512
   54    H    ILE   8           H        ILE   8  -4.809  -1.279   1.979
   55    HA   ILE   8           HA       ILE   8  -2.529   0.254   2.559
   56    HB   ILE   8           HB       ILE   8  -1.682  -1.562   3.927
   57   HG12  ILE   8          HG12      ILE   8  -3.483  -3.512   4.359
   58   HG13  ILE   8          HG11      ILE   8  -3.839  -3.244   2.658
   59   HG21  ILE   8          HG21      ILE   8  -3.285   0.088   4.803
   60   HG22  ILE   8          HG22      ILE   8  -3.485  -1.482   5.598
   61   HG23  ILE   8          HG23      ILE   8  -4.650  -0.962   4.358
   62   HD11  ILE   8          HD11      ILE   8  -1.457  -3.873   2.064
   63   HD12  ILE   8          HD12      ILE   8  -2.233  -5.132   3.032
   64   HD13  ILE   8          HD13      ILE   8  -1.068  -4.017   3.793
   65    H    SER   9           H        SER   9  -2.627  -2.401   0.248
   66    HA   SER   9           HA       SER   9   0.288  -2.497  -0.257
   67    HB2  SER   9           HB3      SER   9  -1.515  -4.330  -0.860
   68    HB3  SER   9           HB2      SER   9  -1.910  -3.359  -2.277
   69    HG   SER   9           HG       SER   9  -0.331  -4.926  -2.694
   70    H    GLN  10           H        GLN  10  -2.393  -1.023  -2.032
   71    HA   GLN  10           HA       GLN  10  -0.977   0.456  -4.034
   72    HB2  GLN  10           HB3      GLN  10  -3.508   1.395  -2.564
   73    HB3  GLN  10           HB2      GLN  10  -2.842   2.179  -3.988
   74    HG2  GLN  10           HG2      GLN  10  -3.083   0.053  -5.317
   75    HG3  GLN  10           HG3      GLN  10  -3.809  -0.750  -3.929
   76   HE21  GLN  10          HE21      GLN  10  -5.910   0.077  -3.163
   77   HE22  GLN  10          HE22      GLN  10  -6.996   0.972  -4.341
   78    H    GLU  11           H        GLU  11  -1.462   1.330  -0.656
   79    HA   GLU  11           HA       GLU  11  -0.276   4.066  -0.787
   80    HB2  GLU  11           HB2      GLU  11  -1.019   2.254   1.601
   81    HB3  GLU  11           HB3      GLU  11  -0.252   3.819   1.828
   82    HG2  GLU  11           HG3      GLU  11  -2.060   5.022   0.749
   83    HG3  GLU  11           HG2      GLU  11  -2.887   3.541   0.269
   84    HE2  GLU  11           HE2      GLU  11  -3.944   2.735   3.566
   85    H    ARG  12           H        ARG  12   0.949   0.955   0.476
   86    HA   ARG  12           HA       ARG  12   3.573   1.790   1.138
   87    HB2  ARG  12           HB3      ARG  12   2.657  -0.426   1.728
   88    HB3  ARG  12           HB2      ARG  12   2.689  -0.941   0.039
   89    HG2  ARG  12           HG3      ARG  12   4.517  -2.002   1.226
   90    HG3  ARG  12           HG2      ARG  12   5.163  -0.922   0.016
   91    HD2  ARG  12           HD2      ARG  12   6.567  -0.681   1.938
   92    HD3  ARG  12           HD3      ARG  12   5.663   0.807   1.816
   93   HH11  ARG  12          HH11      ARG  12   6.496  -2.473   2.961
   94   HH12  ARG  12          HH12      ARG  12   6.266  -3.199   4.631
   95   HH21  ARG  12          HH21      ARG  12   4.274  -0.613   5.727
   96   HH22  ARG  12          HH22      ARG  12   5.093  -2.215   6.089
   97    H    ASP  13           H        ASP  13   2.453   0.663  -2.007
   98    HA   ASP  13           HA       ASP  13   4.963   0.894  -3.452
   99    HB2  ASP  13           HB2      ASP  13   2.668  -0.285  -4.155
  100    HB3  ASP  13           HB3      ASP  13   2.162   1.288  -4.732
  101    HD2  ASP  13           HD2      ASP  13   4.235  -1.317  -5.104
  102    H    LEU  14           H        LEU  14   2.281   3.165  -3.139
  103    HA   LEU  14           HA       LEU  14   3.258   5.379  -4.591
  104    HB2  LEU  14           HB2      LEU  14   0.971   5.183  -3.547
  105    HB3  LEU  14           HB3      LEU  14   1.672   5.605  -1.981
  106    HG   LEU  14           HG       LEU  14   2.381   7.853  -2.935
  107   HD11  LEU  14          HD11      LEU  14   1.299   8.672  -5.055
  108   HD12  LEU  14          HD12      LEU  14   2.432   7.354  -5.389
  109   HD13  LEU  14          HD13      LEU  14   0.679   7.035  -5.389
  110   HD21  LEU  14          HD21      LEU  14  -0.640   7.232  -3.047
  111   HD22  LEU  14          HD22      LEU  14   0.094   8.841  -2.830
  112   HD23  LEU  14          HD23      LEU  14   0.302   7.599  -1.580
  113    H    GLN  15           H        GLN  15   4.106   4.470  -1.264
  114    HA   GLN  15           HA       GLN  15   6.411   6.526  -1.285
  115    HB2  GLN  15           HB3      GLN  15   4.589   6.014   1.146
  116    HB3  GLN  15           HB2      GLN  15   6.108   6.903   1.188
  117    HG2  GLN  15           HG2      GLN  15   5.233   8.506  -0.555
  118    HG3  GLN  15           HG3      GLN  15   3.664   7.700  -0.504
  119   HE21  GLN  15          HE22      GLN  15   2.304   8.072   1.304
  120   HE22  GLN  15          HE21      GLN  15   2.686   9.348   2.566
  121    H    LYS  16           H        LYS  16   6.512   3.809  -1.995
  122    HA   LYS  16           HA       LYS  16   7.965   2.294  -0.143
  123    HB2  LYS  16           HB3      LYS  16   7.214   1.122  -1.817
  124    HB3  LYS  16           HB2      LYS  16   7.846   2.180  -3.090
  125    HG2  LYS  16           HG2      LYS  16  10.137   1.178  -2.714
  126    HG3  LYS  16           HG3      LYS  16   9.511   0.260  -1.355
  127    HD2  LYS  16           HD2      LYS  16   9.694  -1.260  -3.145
  128    HD3  LYS  16           HD3      LYS  16   7.979  -1.038  -2.904
  129    HE2  LYS  16           HE3      LYS  16   9.607   0.425  -5.112
  130    HE3  LYS  16           HE2      LYS  16   8.884  -1.163  -5.341
  131    HZ2  LYS  16           HZ2      LYS  16   7.453   0.520  -6.187
  132    HZ3  LYS  16           HZ3      LYS  16   6.713  -0.239  -4.943
  133    H    HIS  17           H        HIS  17   9.944   1.962   0.440
  134    HA   HIS  17           HA       HIS  17  12.121   4.036  -0.075
  135    HB2  HIS  17           HB3      HIS  17  11.543   2.116   2.262
  136    HB3  HIS  17           HB2      HIS  17  13.083   2.909   2.054
  137    HD2  HIS  17           HD2      HIS  17  10.214   3.364   4.072
  138    HE1  HIS  17           HE2      HIS  17  11.348   7.307   3.371
  139    HE2  HIS  17           HE3      HIS  17   9.883   5.866   4.921
  140    H    GLY  18           H        GLY  18  12.164   0.566   0.730
  141    HA2  GLY  18           HA2      GLY  18  13.227  -0.398  -1.814
  142    HA3  GLY  18           HA3      GLY  18  14.619  -0.033  -0.787
  143    H    PHE  19           H        PHE  19  15.200  -1.603   0.615
  144    HA   PHE  19           HA       PHE  19  13.587  -4.051   0.923
  145    HB2  PHE  19           HB2      PHE  19  16.098  -4.103   0.566
  146    HB3  PHE  19           HB3      PHE  19  16.331  -3.528   2.215
  147    HD1  PHE  19           HD1      PHE  19  15.212  -6.410   0.127
  148    HD2  PHE  19           HD2      PHE  19  15.828  -5.031   4.159
  149    HE1  PHE  19           HE1      PHE  19  15.031  -8.719   0.958
  150    HE2  PHE  19           HE2      PHE  19  15.637  -7.344   4.969
  151    HZ   PHE  19           HZ       PHE  19  15.239  -9.192   3.375
  152    H    HIS  20           H        HIS  20  11.868  -3.848   2.349
  153    HA   HIS  20           HA       HIS  20  12.070  -2.402   4.879
  154    HB2  HIS  20           HB3      HIS  20   9.796  -3.818   3.548
  155    HB3  HIS  20           HB2      HIS  20   9.687  -3.127   5.125
  156    HD2  HIS  20           HD2      HIS  20   8.876  -0.585   5.054
  157    HE1  HIS  20           HE2      HIS  20   9.505   0.281   1.046
  158    HE2  HIS  20           HE3      HIS  20   8.532   1.285   3.204