*HEADER    IMMUNE SYSTEM                           09-SEP-14   2MUF              
*TITLE     BINDING ACTIVITY, STRUCTURE, AND IMMUNOGENICITY OF SYNTHETIC PEPTIDES 
*TITLE    2 DERIVED FROM PLASMODIUM FALCIPARUM CELTOS AND TRSP PROTEINS          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: TRSP;                                                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 3-22;                                         
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
*SOURCE   4 ORGANISM_TAXID: 5833                                                 
*KEYWDS    TRSP, VACCINE, IMMUNE SYSTEM                                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    H.CURTIDOR, G.AREVALO-PINZON, A.BERMUDEZ, D.CALDERON, M.VANEGAS,      
*AUTHOR   2 L.PATINO, M.PATARROYO                                                
*REVDAT   1   23-SEP-15 2MUF    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:VAL_3:HG1*    1:VAL_3:HG2*    1:VAL_3:CG1     1:VAL_3:CG2     1:VAL_3:CB     
1:LEU_14:HD1*   1:LEU_14:HD2*   1:LEU_14:CD1    1:LEU_14:CD2    1:LEU_14:CG    
1:LEU_15:HD1*   1:LEU_15:HD2*   1:LEU_15:CD1    1:LEU_15:CD2    1:LEU_15:CG    
!
#chiral
1:SER_1:CA         S
1:ASP_2:CA         S
1:VAL_3:CA         S
1:ARG_4:CA         S
1:TYR_5:CA         S
1:ASN_6:CA         S
1:LYS_7:CA         S
1:SER_8:CA         S
1:PHE_9:CA         S
1:ILE_10:CA        S
1:ILE_10:CB        S
1:ASN_11:CA        S
1:ASN_12:CA        S
1:ARG_13:CA        S
1:LEU_14:CA        S
1:LEU_15:CA        S
1:ASN_16:CA        S
1:GLU_17:CA        S
1:HIS_18:CA        S
1:ALA_19:CA        S
1:HIS_20:CA        S
!
#NOE_distance
1:SER_1:HN         1:SER_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASP_2:HN         1:ASP_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:VAL_3:HN         1:VAL_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:ARG_4:HN         1:ARG_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:              
1:TYR_5:HN         1:TYR_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_6:HN         1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:    
1:LYS_7:HN         1:LYS_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:            
1:SER_8:HN         1:SER_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:                 
1:PHE_9:HN         1:PHE_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_10:HN        1:ILE_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_11:HN        1:ASN_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_12:HN        1:ASN_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_13:HN        1:ARG_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:LEU_15:HN        1:LEU_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_16:HN        1:ASN_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_17:HN        1:GLU_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_18:HN        1:HIS_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ALA_19:HN        1:ALA_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_20:HN        1:HIS_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_2:HN         1:SER_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_3:HN         1:ASP_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_4:HN         1:VAL_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:TYR_5:HN         1:ARG_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HN         1:TYR_5:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:LYS_7:HN         1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:SER_8:HN         1:LYS_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_9:HN         1:SER_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_10:HN        1:PHE_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:ASN_11:HN        1:ILE_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:                
1:ASN_12:HN        1:ASN_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_13:HN        1:ASN_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_14:HN        1:ARG_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_15:HN        1:LEU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HN        1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_17:HN        1:ASN_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_18:HN        1:GLU_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ALA_19:HN        1:HIS_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_20:HN        1:ALA_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_2:HN         1:ASP_2:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASP_2:HN         1:ASP_2:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_2:HBS        1:ASP_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_2:HBR        1:ASP_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_3:HN         1:VAL_3:HB          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:VAL_3:HN         1:VAL_3:HGR*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:VAL_3:HN         1:VAL_3:HGS*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:VAL_3:HB         1:VAL_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:VAL_3:HGR*       1:VAL_3:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:VAL_3:HGS*       1:VAL_3:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_4:HN         1:ARG_4:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_4:HN         1:ARG_4:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ARG_4:HN         1:ARG_4:HG*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:ARG_4:HBR        1:ARG_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_4:HBS        1:ARG_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_4:HG*        1:ARG_4:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_4:HD*        1:ARG_4:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:TYR_5:HN         1:TYR_5:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:TYR_5:HN         1:TYR_5:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:TYR_5:HBR        1:TYR_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_5:HBS        1:TYR_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_5:HD*        1:TYR_5:HA          1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:TYR_5:HD*        1:TYR_5:HBR         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_5:HD*        1:TYR_5:HBS         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_5:HD*        1:TYR_5:HE*         1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_6:HN         1:ASN_6:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HN         1:ASN_6:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HBS        1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HBR        1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HD22       1:ASN_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_6:HD22       1:ASN_6:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HD22       1:ASN_6:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LYS_7:HN         1:LYS_7:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:     
1:LYS_7:HN         1:LYS_7:HGR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LYS_7:HN         1:LYS_7:HGS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_7:HN         1:LYS_7:HD*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_7:HB*        1:LYS_7:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_7:HGR        1:LYS_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_7:HGS        1:LYS_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LYS_7:HD*        1:LYS_7:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_7:HE*        1:LYS_7:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_8:HN         1:SER_8:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_8:HB*        1:SER_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_9:HN         1:PHE_9:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:PHE_9:HN         1:PHE_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_9:HBR        1:PHE_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_9:HBS        1:PHE_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:PHE_9:HD*        1:PHE_9:HBS         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_9:HD*        1:PHE_9:HBR         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_9:HD*        1:PHE_9:HA          1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_9:HD*        1:PHE_9:HE*         1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_10:HN        1:ILE_10:HB         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_10:HN        1:ILE_10:HG1R       1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_10:HN        1:ILE_10:HG1S       2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_10:HN        1:ILE_10:HG2*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_10:HB        1:ILE_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ILE_10:HG1S      1:ILE_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_10:HG1R      1:ILE_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_10:HG2*      1:ILE_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASN_11:HN        1:ASN_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASN_11:HB*       1:ASN_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_11:HD22      1:ASN_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_11:HD22      1:ASN_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_12:HN        1:ASN_12:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASN_12:HB*       1:ASN_12:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_12:HD22      1:ASN_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_12:HD22      1:ASN_12:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_13:HN        1:ARG_13:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:   
1:ARG_13:HN        1:ARG_13:HG*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_13:HB*       1:ARG_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_13:HG*       1:ARG_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_13:HD*       1:ARG_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
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*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HN        1:LEU_14:HDS*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
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         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:LEU_14:HDS*      1:LEU_14:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:LEU_15:HN        1:LEU_15:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:LEU_15:HN        1:LEU_15:HDR*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LEU_15:HN        1:LEU_15:HDS*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_15:HB*       1:LEU_15:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LEU_15:HDR*      1:LEU_15:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_15:HDS*      1:LEU_15:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HN        1:ASN_16:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASN_16:HN        1:ASN_16:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HBS       1:ASN_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_16:HBR       1:ASN_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:   
1:ASN_16:HD22      1:ASN_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_16:HD22      1:ASN_16:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HD22      1:ASN_16:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:GLU_17:HN        1:GLU_17:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:GLU_17:HN        1:GLU_17:HGS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_17:HN        1:GLU_17:HGR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:GLU_17:HB*       1:GLU_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:GLU_17:HGS       1:GLU_17:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:HIS_18:HN        1:HIS_18:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:     
1:HIS_18:HN        1:HIS_18:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_18:HBS       1:HIS_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_18:HBR       1:HIS_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_19:HN        1:ALA_19:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ALA_19:HB*       1:ALA_19:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_20:HN        1:HIS_20:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:     
1:HIS_20:HN        1:HIS_20:HBR        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:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_1:HN         1:ASP_2:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_2:HN         1:VAL_3:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_3:HN         1:ARG_4:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_4:HN         1:TYR_5:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_5:HN         1:ASN_6:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_6:HN         1:LYS_7:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:LYS_7:HN         1:SER_8:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_9:HN         1:SER_8:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ILE_10:HN        1:PHE_9:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:                   
1:ASN_11:HN        1:ILE_10:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_11:HN        1:ASN_12:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_12:HN        1:ARG_13:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_13:HN        1:LEU_14:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:LEU_15:HN        1:LEU_14:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_15:HN        1:ASN_16:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_16:HN        1:GLU_17:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_17:HN        1:HIS_18:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_18:HN        1:ALA_19:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_19:HN        1:HIS_20:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_19:HN        1:HIS_18:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_19:HN        1:HIS_18:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_10:HN        1:PHE_9:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_10:HN        1:PHE_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_6:HN         1:TYR_5:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_6:HN         1:TYR_5:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_7:HN         1:ASN_6:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_7:HN         1:ASN_6:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_17:HN        1:ASN_16:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_17:HN        1:ASN_16:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HN        1:ARG_13:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_11:HN        1:ILE_10:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_8:HN         1:LYS_7:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_15:HN        1:LEU_14:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_20:HN        1:ALA_19:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_12:HN        1:ILE_10:HB         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ARG_13:HN        1:ASN_12:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_8:HN         1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_9:HN         1:LYS_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ILE_10:HN        1:SER_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_11:HN        1:PHE_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LEU_14:HN        1:ASN_12:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LEU_15:HN        1:ARG_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_16:HN        1:LEU_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:GLU_17:HN        1:LEU_15:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:HIS_18:HN        1:ASN_16:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:PHE_9:HN         1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_11:HN        1:SER_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_12:HN        1:PHE_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ARG_13:HN        1:ILE_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HN        1:ARG_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_17:HN        1:LEU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_18:HN        1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ALA_19:HN        1:ASN_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_10:HN        1:ASN_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_12:HN        1:SER_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_13:HN        1:PHE_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_16:HN        1:ASN_12:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:GLU_17:HN        1:ARG_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:HIS_18:HN        1:LEU_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ALA_19:HN        1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_20:HN        1:ASN_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_13:HB*       1:ILE_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_13:HG*       1:ILE_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_17:HB*       1:LEU_14:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_17:HGS       1:LEU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_17:HGR       1:LEU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_14:HB*       1:ASN_11:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HBS       1:ARG_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_16:HBR       1:ARG_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_19:HB*       1:ASN_16:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_18:HBS       1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_18:HBR       1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
!
#mixing_times
4.000000E+02 
!
#NMR_dihedral
1:SER_1:CA         1:SER_1:C          1:ASP_2:N          1:ASP_2:CA         178.000 180.000 500.00 500.00 1000.000
1:ASP_2:CA         1:ASP_2:C          1:VAL_3:N          1:VAL_3:CA         178.000 180.000 500.00 500.00 1000.000
1:VAL_3:CA         1:VAL_3:C          1:ARG_4:N          1:ARG_4:CA         178.000 180.000 500.00 500.00 1000.000
1:ARG_4:CA         1:ARG_4:C          1:TYR_5:N          1:TYR_5:CA         178.000 180.000 500.00 500.00 1000.000
1:TYR_5:CA         1:TYR_5:C          1:ASN_6:N          1:ASN_6:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_6:CA         1:ASN_6:C          1:LYS_7:N          1:LYS_7:CA         178.000 180.000 500.00 500.00 1000.000
1:LYS_7:CA         1:LYS_7:C          1:SER_8:N          1:SER_8:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_8:CA         1:SER_8:C          1:PHE_9:N          1:PHE_9:CA         178.000 180.000 500.00 500.00 1000.000
1:PHE_9:CA         1:PHE_9:C          1:ILE_10:N         1:ILE_10:CA        178.000 180.000 500.00 500.00 1000.000
1:ILE_10:CA        1:ILE_10:C         1:ASN_11:N         1:ASN_11:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_11:CA        1:ASN_11:C         1:ASN_12:N         1:ASN_12:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_12:CA        1:ASN_12:C         1:ARG_13:N         1:ARG_13:CA        178.000 180.000 500.00 500.00 1000.000
1:ARG_13:CA        1:ARG_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:LEU_15:N         1:LEU_15:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_15:CA        1:LEU_15:C         1:ASN_16:N         1:ASN_16:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_16:CA        1:ASN_16:C         1:GLU_17:N         1:GLU_17:CA        178.000 180.000 500.00 500.00 1000.000
1:GLU_17:CA        1:GLU_17:C         1:HIS_18:N         1:HIS_18:CA        178.000 180.000 500.00 500.00 1000.000
1:HIS_18:CA        1:HIS_18:C         1:ALA_19:N         1:ALA_19:CA        178.000 180.000 500.00 500.00 1000.000
1:ALA_19:CA        1:ALA_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   SER   1           H        SER   1 -16.664   1.132  -0.771
    2    HA   SER   1           HA       SER   1 -15.772   0.083   1.756
    3    HB2  SER   1           HB3      SER   1 -17.231  -2.019   0.017
    4    HB3  SER   1           HB2      SER   1 -16.107  -2.408   1.323
    5    HG   SER   1           HG       SER   1 -18.252  -2.402   1.998
    6    H    ASP   2           H        ASP   2 -14.160   1.334   0.576
    7    HA   ASP   2           HA       ASP   2 -12.436  -0.395  -1.159
    8    HB2  ASP   2           HB2      ASP   2 -13.780   1.553  -2.252
    9    HB3  ASP   2           HB3      ASP   2 -12.664   2.581  -1.396
   10    HD2  ASP   2           HD2      ASP   2 -11.581   0.507  -4.690
   11    H    VAL   3           H        VAL   3 -12.152  -0.376   1.653
   12    HA   VAL   3           HA       VAL   3 -10.001   1.262   2.516
   13    HB   VAL   3           HB       VAL   3  -9.818  -0.239   4.447
   14   HG11  VAL   3          HG11      VAL   3 -12.699   0.639   3.848
   15   HG12  VAL   3          HG12      VAL   3 -11.993   0.341   5.456
   16   HG13  VAL   3          HG13      VAL   3 -11.396   1.684   4.464
   17   HG21  VAL   3          HG21      VAL   3 -12.075  -1.913   3.213
   18   HG22  VAL   3          HG22      VAL   3 -10.404  -2.459   3.508
   19   HG23  VAL   3          HG23      VAL   3 -11.451  -2.048   4.880
   20    H    ARG   4           H        ARG   4  -9.724  -2.062   1.285
   21    HA   ARG   4           HA       ARG   4  -6.775  -1.999   1.516
   22    HB2  ARG   4           HB3      ARG   4  -7.986  -3.974   2.250
   23    HB3  ARG   4           HB2      ARG   4  -8.610  -4.171   0.625
   24    HG2  ARG   4           HG2      ARG   4  -6.841  -5.788   1.081
   25    HG3  ARG   4           HG3      ARG   4  -6.375  -4.730  -0.234
   26    HD2  ARG   4           HD2      ARG   4  -4.423  -5.111   1.165
   27    HD3  ARG   4           HD3      ARG   4  -4.878  -3.415   1.299
   28   HH11  ARG   4          HH12      ARG   4  -2.950  -3.678   2.487
   29   HH12  ARG   4          HH11      ARG   4  -2.404  -3.608   4.237
   30   HH21  ARG   4          HH21      ARG   4  -5.390  -4.815   5.454
   31   HH22  ARG   4          HH22      ARG   4  -3.694  -4.208   5.802
   32    H    TYR   5           H        TYR   5  -9.134  -1.742  -1.095
   33    HA   TYR   5           HA       TYR   5  -7.464  -2.295  -3.352
   34    HB2  TYR   5           HB2      TYR   5 -10.092  -2.027  -3.051
   35    HB3  TYR   5           HB3      TYR   5  -9.788  -0.423  -3.512
   36    HD1  TYR   5           HD3      TYR   5  -9.511  -3.943  -4.715
   37    HD2  TYR   5           HD2      TYR   5  -9.288   0.205  -5.841
   38    HE1  TYR   5           HE3      TYR   5  -9.555  -4.577  -7.090
   39    HE2  TYR   5           HE2      TYR   5  -9.331  -0.443  -8.211
   40    HH   TYR   5           HH       TYR   5  -9.428  -2.117  -9.668
   41    H    ASN   6           H        ASN   6  -8.067   0.775  -1.784
   42    HA   ASN   6           HA       ASN   6  -5.646   1.956  -3.181
   43    HB2  ASN   6           HB2      ASN   6  -8.257   2.698  -4.113
   44    HB3  ASN   6           HB3      ASN   6  -7.885   4.005  -3.043
   45   HD21  ASN   6          HD22      ASN   6  -5.479   4.777  -3.400
   46   HD22  ASN   6          HD21      ASN   6  -5.055   5.115  -5.159
   47    H    LYS   7           H        LYS   7  -7.942   2.673  -0.578
   48    HA   LYS   7           HA       LYS   7  -6.217   4.562   0.725
   49    HB2  LYS   7           HB3      LYS   7  -8.470   2.781   1.845
   50    HB3  LYS   7           HB2      LYS   7  -7.499   3.761   2.905
   51    HG2  LYS   7           HG3      LYS   7  -9.006   5.345   2.615
   52    HG3  LYS   7           HG2      LYS   7  -8.101   5.763   1.182
   53    HD2  LYS   7           HD3      LYS   7 -10.579   3.914   1.140
   54    HD3  LYS   7           HD2      LYS   7 -10.670   5.665   1.092
   55    HE2  LYS   7           HE2      LYS   7  -9.177   5.624  -1.042
   56    HE3  LYS   7           HE3      LYS   7  -9.408   3.870  -1.068
   57    HZ1  LYS   7           HZ1      LYS   7 -11.802   4.248  -1.131
   58    HZ2  LYS   7           HZ2      LYS   7 -11.592   5.869  -1.110
   59    H    SER   8           H        SER   8  -5.596   1.293   0.375
   60    HA   SER   8           HA       SER   8  -3.171   1.450   1.896
   61    HB2  SER   8           HB2      SER   8  -4.747   0.889   3.882
   62    HB3  SER   8           HB3      SER   8  -5.135  -0.655   3.110
   63    HG   SER   8           HG       SER   8  -3.469  -0.804   4.637
   64    H    PHE   9           H        PHE   9  -3.488   1.239  -0.467
   65    HA   PHE   9           HA       PHE   9  -2.224  -1.316  -1.328
   66    HB2  PHE   9           HB2      PHE   9  -4.552  -0.550  -2.364
   67    HB3  PHE   9           HB3      PHE   9  -3.670   0.688  -3.187
   68    HD1  PHE   9           HD1      PHE   9  -1.884   0.029  -4.925
   69    HD2  PHE   9           HD2      PHE   9  -4.463  -2.898  -3.103
   70    HE1  PHE   9           HE1      PHE   9  -1.380  -1.560  -6.737
   71    HE2  PHE   9           HE2      PHE   9  -3.948  -4.470  -4.925
   72    HZ   PHE   9           HZ       PHE   9  -2.413  -3.805  -6.745
   73    H    ILE  10           H        ILE  10  -2.445   2.212  -1.640
   74    HA   ILE  10           HA       ILE  10   0.173   2.629  -2.887
   75    HB   ILE  10           HB       ILE  10  -1.858   4.492  -1.816
   76   HG12  ILE  10          HG13      ILE  10  -2.382   3.220  -3.949
   77   HG13  ILE  10          HG12      ILE  10  -2.461   4.934  -4.019
   78   HG21  ILE  10          HG21      ILE  10   0.217   5.738  -1.486
   79   HG22  ILE  10          HG22      ILE  10   0.779   5.358  -3.131
   80   HG23  ILE  10          HG23      ILE  10  -0.632   6.423  -2.883
   81   HD11  ILE  10          HD11      ILE  10  -0.139   3.232  -5.154
   82   HD12  ILE  10          HD12      ILE  10  -0.272   5.004  -5.322
   83   HD13  ILE  10          HD13      ILE  10  -1.465   3.943  -6.102
   84    H    ASN  11           H        ASN  11  -1.189   2.937   0.402
   85    HA   ASN  11           HA       ASN  11   1.277   3.990   1.724
   86    HB2  ASN  11           HB3      ASN  11  -1.188   2.578   2.941
   87    HB3  ASN  11           HB2      ASN  11   0.133   3.211   3.892
   88   HD21  ASN  11          HD22      ASN  11   0.480   5.539   3.922
   89   HD22  ASN  11          HD21      ASN  11  -0.935   6.655   3.572
   90    H    ASN  12           H        ASN  12   0.001   0.782   1.042
   91    HA   ASN  12           HA       ASN  12   1.973  -0.768   2.623
   92    HB2  ASN  12           HB3      ASN  12  -0.402  -1.500   1.686
   93    HB3  ASN  12           HB2      ASN  12   0.428  -1.858   0.197
   94   HD21  ASN  12          HD22      ASN  12   2.771  -3.097   1.183
   95   HD22  ASN  12          HD21      ASN  12   2.260  -4.647   2.026
   96    H    ARG  13           H        ARG  13   1.886   0.303  -0.792
   97    HA   ARG  13           HA       ARG  13   4.350  -1.027  -1.555
   98    HB2  ARG  13           HB2      ARG  13   2.935   1.388  -2.868
   99    HB3  ARG  13           HB3      ARG  13   4.318   0.599  -3.590
  100    HG2  ARG  13           HG3      ARG  13   1.594  -0.717  -3.080
  101    HG3  ARG  13           HG2      ARG  13   2.190  -0.116  -4.617
  102    HD2  ARG  13           HD2      ARG  13   4.031  -1.833  -4.620
  103    HD3  ARG  13           HD3      ARG  13   3.518  -2.450  -3.059
  104   HH11  ARG  13          HH22      ARG  13   1.591  -2.976  -2.195
  105   HH12  ARG  13          HH21      ARG  13   0.249  -4.207  -2.423
  106   HH21  ARG  13          HH11      ARG  13   0.708  -4.412  -5.830
  107   HH22  ARG  13          HH12      ARG  13  -0.215  -4.963  -4.342
  108    H    LEU  14           H        LEU  14   4.098   2.085   0.093
  109    HA   LEU  14           HA       LEU  14   6.780   2.910  -0.561
  110    HB2  LEU  14           HB2      LEU  14   5.004   3.569   1.891
  111    HB3  LEU  14           HB3      LEU  14   6.633   4.169   1.787
  112    HG   LEU  14           HG       LEU  14   5.246   5.932   1.167
  113   HD11  LEU  14          HD11      LEU  14   6.399   4.941  -1.512
  114   HD12  LEU  14          HD12      LEU  14   6.059   6.622  -1.043
  115   HD13  LEU  14          HD13      LEU  14   7.351   5.714  -0.219
  116   HD21  LEU  14          HD21      LEU  14   3.569   5.991  -0.625
  117   HD22  LEU  14          HD22      LEU  14   3.172   4.692   0.516
  118   HD23  LEU  14          HD23      LEU  14   3.901   4.301  -1.065
  119    H    LEU  15           H        LEU  15   5.651   0.913   2.155
  120    HA   LEU  15           HA       LEU  15   8.296   0.312   3.185
  121    HB2  LEU  15           HB3      LEU  15   5.842  -1.541   3.474
  122    HB3  LEU  15           HB2      LEU  15   7.296  -1.569   4.432
  123    HG   LEU  15           HG       LEU  15   5.731  -0.665   5.853
  124   HD11  LEU  15          HD11      LEU  15   7.095   1.881   4.772
  125   HD12  LEU  15          HD12      LEU  15   7.839   0.709   5.887
  126   HD13  LEU  15          HD13      LEU  15   6.416   1.648   6.400
  127   HD21  LEU  15          HD21      LEU  15   3.911  -0.176   4.182
  128   HD22  LEU  15          HD22      LEU  15   4.069   1.075   5.430
  129   HD23  LEU  15          HD23      LEU  15   4.697   1.376   3.798
  130    H    ASN  16           H        ASN  16   6.483  -1.232   0.511
  131    HA   ASN  16           HA       ASN  16   8.389  -3.465   0.309
  132    HB2  ASN  16           HB2      ASN  16   5.838  -3.138  -0.622
  133    HB3  ASN  16           HB3      ASN  16   6.618  -2.603  -2.071
  134   HD21  ASN  16          HD22      ASN  16   8.657  -4.298  -2.411
  135   HD22  ASN  16          HD21      ASN  16   8.044  -6.022  -2.600
  136    H    GLU  17           H        GLU  17   8.065  -0.365  -1.334
  137    HA   GLU  17           HA       GLU  17  10.327  -0.719  -3.099
  138    HB2  GLU  17           HB3      GLU  17  10.479   1.501  -3.734
  139    HB3  GLU  17           HB2      GLU  17   8.799   0.986  -3.711
  140    HG2  GLU  17           HG2      GLU  17   8.365   2.198  -1.719
  141    HG3  GLU  17           HG3      GLU  17  10.025   2.626  -1.417
  142    HE2  GLU  17           HE2      GLU  17  10.945   4.092  -2.644
  143    H    HIS  18           H        HIS  18  10.170   0.470   0.194
  144    HA   HIS  18           HA       HIS  18  13.016   1.216   0.520
  145    HB2  HIS  18           HB2      HIS  18  10.564   1.386   2.098
  146    HB3  HIS  18           HB3      HIS  18  11.849   0.912   3.104
  147    HD2  HIS  18           HD2      HIS  18  14.157   2.569   3.106
  148    HE1  HIS  18           HE2      HIS  18  12.086   5.977   1.918
  149    HE2  HIS  18           HE3      HIS  18  14.314   5.215   2.952
  150    H    ALA  19           H        ALA  19  11.028  -1.463   1.770
  151    HA   ALA  19           HA       ALA  19  13.367  -2.857   3.001
  152    HB1  ALA  19           HB1      ALA  19  11.129  -3.050   4.058
  153    HB2  ALA  19           HB2      ALA  19  11.815  -4.640   3.673
  154    HB3  ALA  19           HB3      ALA  19  10.524  -3.967   2.654
  155    H    HIS  20           H        HIS  20  11.226  -3.893   0.340
  156    HA   HIS  20           HA       HIS  20  13.248  -5.939  -0.591
  157    HB2  HIS  20           HB3      HIS  20  10.787  -6.415  -0.547
  158    HB3  HIS  20           HB2      HIS  20  10.655  -5.312  -1.908
  159    HD2  HIS  20           HD2      HIS  20  13.480  -7.967  -1.219
  160    HE1  HIS  20           HE2      HIS  20  11.690  -9.035  -4.821
  161    HE2  HIS  20           HE3      HIS  20  13.611  -9.687  -3.238