*HEADER    PEPTIDE BINDING                         04-SEP-14   2MU6              
*TITLE     3D STRUCTURE DETERMINATION OF STARP PEPTIDES IMPLICATED IN P.         
*TITLE    2 FALCIPARUM INVASION OF HEPATIC CELLS                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: STARP ANTIGEN;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 476-495;                                      
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
*SOURCE   4 ORGANISM_TAXID: 5833                                                 
*KEYWDS    STARP, SPOROZOITE, MALARIA VACCINE, PEPTIDE BINDING                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    A.BERMUDEZ, M.P.ALBA, M.VANEGAS, M.E.PATARROYO                        
*REVDAT   1   17-DEC-14 2MU6    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:LEU_13:HD1*   1:LEU_13:HD2*   1:LEU_13:CD1    1:LEU_13:CD2    1:LEU_13:CG    
!
#chiral
1:LYS_1:CA         S
1:SER_2:CA         S
1:MET_3:CA         S
1:ILE_4:CA         S
1:ILE_4:CB         S
1:ASN_5:CA         S
1:ALA_6:CA         S
1:TYR_7:CA         S
1:LEU_8:CA         S
1:ASP_9:CA         S
1:LYS_10:CA        S
1:LEU_11:CA        S
1:ASP_12:CA        S
1:LEU_13:CA        S
1:GLU_14:CA        S
1:THR_15:CA        S
1:THR_15:CB        R
1:VAL_16:CA        S
1:ARG_17:CA        S
1:LYS_18:CA        S
1:ILE_19:CA        S
1:ILE_19:CB        S
1:HIS_20:CA        S
!
#NOE_distance
1:LYS_1:HN         1:LYS_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:SER_2:HN         1:SER_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_3:HN         1:MET_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:ILE_4:HN         1:ILE_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:ALA_6:HN         1:ALA_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:TYR_7:HN         1:TYR_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:             
1:LEU_8:HN         1:LEU_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:                 
1:ASP_9:HN         1:ASP_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_10:HN        1:LYS_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_11:HN        1:LEU_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_12:HN        1:ASP_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_13:HN        1:LEU_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_14:HN        1:GLU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:THR_15:HN        1:THR_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_16:HN        1:VAL_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HN        1:ARG_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_18:HN        1:LYS_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_19:HN        1:ILE_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         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_2:HN         1:LYS_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:MET_3:HN         1:SER_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ILE_4:HN         1:MET_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_5:HN         1:ILE_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ALA_6:HN         1:ASN_5:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:TYR_7:HN         1:ALA_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:     
1:LEU_8:HN         1:TYR_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:     
1:ASP_9:HN         1:LEU_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_10:HN        1:ASP_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:           
1:LEU_11:HN        1:LYS_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:                
1:ASP_12:HN        1:LEU_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LEU_13:HN        1:ASP_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:GLU_14:HN        1:LEU_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:THR_15:HN        1:GLU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:VAL_16:HN        1:THR_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ARG_17:HN        1:VAL_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_18:HN        1:ARG_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ILE_19:HN        1:LYS_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:HIS_20:HN        1:ILE_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_1:HN         1:LYS_1:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_1:HN         1:LYS_1:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_1:HN         1:LYS_1:HD*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_1:HN         1:LYS_1:HGR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_1:HN         1:LYS_1:HGS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_1:HBR        1:LYS_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_1:HBS        1:LYS_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_1:HD*        1:LYS_1:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_1:HGR        1:LYS_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LYS_1:HGS        1:LYS_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:SER_2:HN         1:SER_2:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:SER_2:HB*        1:SER_2:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:     
1:MET_3:HN         1:MET_3:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:MET_3:HN         1:MET_3:HGS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:MET_3:HN         1:MET_3:HGR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:   
1:MET_3:HB*        1:MET_3:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:MET_3:HGS        1:MET_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:MET_3:HGR        1:MET_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ILE_4:HN         1:ILE_4:HB          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ILE_4:HN         1:ILE_4:HG2*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_4:HB         1:ILE_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_4:HG2*       1:ILE_4:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HN         1:ASN_5:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_5:HN         1:ASN_5:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HBS        1:ASN_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HBR        1:ASN_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_6:HN         1:ALA_6:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_6:HB*        1:ALA_6:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_7:HN         1:TYR_7:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_7:HB*        1:TYR_7:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HN         1:LEU_8:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HN         1:LEU_8:HG          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HN         1:LEU_8:HD*         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HB*        1:LEU_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HG         1:LEU_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HD*        1:LEU_8:HA          2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_9:HN         1:ASP_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_9:HN         1:ASP_9:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_9:HBS        1:ASP_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_9:HBR        1:ASP_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_10:HN        1:LYS_10:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_10:HN        1:LYS_10:HG*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_10:HN        1:LYS_10:HD*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_10:HB*       1:LYS_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_10:HG*       1:LYS_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_10:HD*       1:LYS_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_11:HN        1:LEU_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_11:HN        1:LEU_11:HG         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_11:HN        1:LEU_11:HD*        2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_11:HB*       1:LEU_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_11:HG        1:LEU_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_11:HD*       1:LEU_11:HA         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_12:HN        1:ASP_12:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_12:HN        1:ASP_12:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_12:HBS       1:ASP_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_12:HBR       1:ASP_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LEU_13:HN        1:LEU_13:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_13:HN        1:LEU_13:HDR*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_13:HN        1:LEU_13:HDS*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_13:HB*       1:LEU_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_13:HDR*      1:LEU_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LEU_13:HDS*      1:LEU_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_14:HN        1:GLU_14:HG*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_14:HN        1:GLU_14:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_14:HN        1:GLU_14:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_14:HBR       1:GLU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_14:HBS       1:GLU_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_14:HG*       1:GLU_14:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:THR_15:HN        1:THR_15:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:THR_15:HN        1:THR_15:HG2*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_15:HB        1:THR_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_15:HG2*      1:THR_15:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:VAL_16:HN        1:VAL_16:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:VAL_16:HN        1:VAL_16:HG*        1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_16:HB        1:VAL_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_16:HG*       1:VAL_16:HA         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_17:HN        1:ARG_17:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_17:HN        1:ARG_17:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_17:HN        1:ARG_17:HG*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HBR       1:ARG_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HBS       1:ARG_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HG*       1:ARG_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HD*       1:ARG_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_18:HN        1:LYS_18:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_18:HN        1:LYS_18:HD*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_18:HN        1:LYS_18:HGR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LYS_18:HN        1:LYS_18:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_18:HB*       1:LYS_18:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_18:HD*       1:LYS_18:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LYS_18:HGR       1:LYS_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LYS_18:HGS       1:LYS_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_19:HN        1:ILE_19:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_19:HN        1:ILE_19:HG2*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_19:HB        1:ILE_19:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_19:HG2*      1:ILE_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:LYS_1:HN         1:SER_2:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_2:HN         1:MET_3:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:MET_3:HN         1:ILE_4:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_4:HN         1:ASN_5:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HN         1:ALA_6:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_6:HN         1:TYR_7:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:TYR_7:HN         1:LEU_8:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_9:HN         1:LEU_8:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:LYS_10:HN        1:ASP_9:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:                      
1:LEU_11:HN        1:LYS_10:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LEU_11:HN        1:ASP_12:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASP_12:HN        1:LEU_13:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_13:HN        1:GLU_14:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:GLU_14:HN        1:THR_15:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:THR_15:HN        1:VAL_16:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_16:HN        1:ARG_17:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HN        1:LYS_18:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_18:HN        1:ILE_19:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_19:HN        1:HIS_20:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_6:HN         1:ASN_5:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ALA_6:HN         1:ASN_5:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_10:HN        1:ASP_9:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_10:HN        1:ASP_9:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_4:HN         1:MET_3:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_9:HN         1:LEU_8:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_7:HN         1:ALA_6:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_4:HN         1:LYS_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_5:HN         1:SER_2:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ALA_6:HN         1:MET_3:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:TYR_7:HN         1:ILE_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_11:HN        1:LEU_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_12:HN        1:LEU_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_13:HN        1:LYS_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_15:HN        1:ASP_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_17:HN        1:GLU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_5:HN         1:LYS_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_11:HN        1:TYR_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:GLU_14:HN        1:LYS_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_15:HN        1:LEU_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:VAL_16:HN        1:ASP_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_17:HN        1:LEU_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LYS_18:HN        1:GLU_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_2:HN         1:ILE_4:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:VAL_16:HN        1:GLU_14:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ARG_17:HN        1:THR_15:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_18:HN        1:VAL_16:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
!
#mixing_times
4.000000E+02 
!
#NMR_dihedral
1:LYS_1:CA         1:LYS_1:C          1:SER_2:N          1:SER_2:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_2:CA         1:SER_2:C          1:MET_3:N          1:MET_3:CA         178.000 180.000 500.00 500.00 1000.000
1:MET_3:CA         1:MET_3:C          1:ILE_4:N          1:ILE_4:CA         178.000 180.000 500.00 500.00 1000.000
1:ILE_4:CA         1:ILE_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:ALA_6:N          1:ALA_6:CA         178.000 180.000 500.00 500.00 1000.000
1:ALA_6:CA         1:ALA_6:C          1:TYR_7:N          1:TYR_7:CA         178.000 180.000 500.00 500.00 1000.000
1:TYR_7:CA         1:TYR_7:C          1:LEU_8:N          1:LEU_8:CA         178.000 180.000 500.00 500.00 1000.000
1:LEU_8:CA         1:LEU_8:C          1:ASP_9:N          1:ASP_9:CA         178.000 180.000 500.00 500.00 1000.000
1:ASP_9:CA         1:ASP_9:C          1:LYS_10:N         1:LYS_10:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_10:CA        1:LYS_10:C         1:LEU_11:N         1:LEU_11:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_11:CA        1:LEU_11:C         1:ASP_12:N         1:ASP_12:CA        178.000 180.000 500.00 500.00 1000.000
1:ASP_12:CA        1:ASP_12:C         1:LEU_13:N         1:LEU_13:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_13:CA        1:LEU_13:C         1:GLU_14:N         1:GLU_14:CA        178.000 180.000 500.00 500.00 1000.000
1:GLU_14:CA        1:GLU_14:C         1:THR_15:N         1:THR_15:CA        178.000 180.000 500.00 500.00 1000.000
1:THR_15:CA        1:THR_15:C         1:VAL_16:N         1:VAL_16:CA        178.000 180.000 500.00 500.00 1000.000
1:VAL_16:CA        1:VAL_16:C         1:ARG_17:N         1:ARG_17:CA        178.000 180.000 500.00 500.00 1000.000
1:ARG_17:CA        1:ARG_17:C         1:LYS_18:N         1:LYS_18:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_18:CA        1:LYS_18:C         1:ILE_19:N         1:ILE_19:CA        178.000 180.000 500.00 500.00 1000.000
1:ILE_19:CA        1:ILE_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   LYS   1           H        LYS   1 -14.529  -1.546  -4.762
    2    HA   LYS   1           HA       LYS   1 -12.653  -1.622  -2.651
    3    HB2  LYS   1           HB2      LYS   1 -13.231  -0.579  -5.543
    4    HB3  LYS   1           HB3      LYS   1 -11.868  -0.001  -4.726
    5    HG2  LYS   1           HG3      LYS   1 -10.938  -2.233  -4.375
    6    HG3  LYS   1           HG2      LYS   1 -12.316  -3.052  -5.039
    7    HD2  LYS   1           HD3      LYS   1 -12.018  -1.964  -7.251
    8    HD3  LYS   1           HD2      LYS   1 -10.629  -1.048  -6.650
    9    HE2  LYS   1           HE3      LYS   1  -9.381  -3.230  -6.215
   10    HE3  LYS   1           HE2      LYS   1 -10.771  -4.144  -6.821
   11    HZ1  LYS   1           HZ1      LYS   1 -10.505  -3.003  -8.953
   12    HZ2  LYS   1           HZ2      LYS   1  -9.221  -2.159  -8.394
   13    H    SER   2           H        SER   2 -14.531  -0.618  -1.289
   14    HA   SER   2           HA       SER   2 -14.322   2.335  -1.097
   15    HB2  SER   2           HB2      SER   2 -15.964   0.387   0.609
   16    HB3  SER   2           HB3      SER   2 -15.983   2.146   0.776
   17    HG   SER   2           HG       SER   2 -16.618   2.278  -1.413
   18    H    MET   3           H        MET   3 -13.972  -0.154   1.419
   19    HA   MET   3           HA       MET   3 -11.841   1.348   2.777
   20    HB2  MET   3           HB3      MET   3 -13.074  -1.356   3.555
   21    HB3  MET   3           HB2      MET   3 -11.962  -0.411   4.531
   22    HG2  MET   3           HG2      MET   3 -13.656   1.522   4.511
   23    HG3  MET   3           HG3      MET   3 -14.817   0.408   3.764
   24    HE1  MET   3           HE1      MET   3 -15.990   0.533   7.562
   25    HE2  MET   3           HE2      MET   3 -16.483   0.771   5.859
   26    HE3  MET   3           HE3      MET   3 -15.295   1.881   6.613
   27    H    ILE   4           H        ILE   4 -11.911  -1.607   0.829
   28    HA   ILE   4           HA       ILE   4  -9.299  -2.592   1.676
   29    HB   ILE   4           HB       ILE   4 -10.982  -4.189   1.023
   30   HG12  ILE   4          HG12      ILE   4  -8.602  -4.486  -0.880
   31   HG13  ILE   4          HG13      ILE   4  -8.482  -4.694   0.858
   32   HG21  ILE   4          HG21      ILE   4 -10.675  -3.222  -1.896
   33   HG22  ILE   4          HG22      ILE   4 -11.663  -4.598  -1.335
   34   HG23  ILE   4          HG23      ILE   4 -12.096  -2.950  -0.855
   35   HD11  ILE   4          HD11      ILE   4 -10.173  -6.577   0.784
   36   HD12  ILE   4          HD12      ILE   4 -10.241  -6.424  -0.993
   37   HD13  ILE   4          HD13      ILE   4  -8.723  -6.894  -0.198
   38    H    ASN   5           H        ASN   5 -10.221  -0.542  -1.078
   39    HA   ASN   5           HA       ASN   5  -7.801  -0.716  -2.583
   40    HB2  ASN   5           HB2      ASN   5  -8.544   1.163  -3.771
   41    HB3  ASN   5           HB3      ASN   5  -9.943   0.211  -3.367
   42   HD21  ASN   5          HD21      ASN   5  -9.342   3.199  -3.984
   43   HD22  ASN   5          HD22      ASN   5 -10.445   4.028  -2.774
   44    H    ALA   6           H        ALA   6  -8.696   1.702  -0.274
   45    HA   ALA   6           HA       ALA   6  -6.192   3.115  -0.054
   46    HB1  ALA   6           HB1      ALA   6  -8.339   4.100   0.732
   47    HB2  ALA   6           HB2      ALA   6  -7.118   4.177   2.016
   48    HB3  ALA   6           HB3      ALA   6  -8.405   2.948   2.091
   49    H    TYR   7           H        TYR   7  -7.244   0.261   1.724
   50    HA   TYR   7           HA       TYR   7  -5.099   0.276   3.781
   51    HB2  TYR   7           HB3      TYR   7  -6.730  -2.133   2.823
   52    HB3  TYR   7           HB2      TYR   7  -5.673  -2.121   4.212
   53    HD1  TYR   7           HD2      TYR   7  -6.812   0.829   5.211
   54    HD2  TYR   7           HD3      TYR   7  -8.526  -2.995   4.194
   55    HE1  TYR   7           HE2      TYR   7  -8.704   1.270   6.697
   56    HE2  TYR   7           HE3      TYR   7 -10.405  -2.537   5.697
   57    HH   TYR   7           HH       TYR   7 -11.339  -1.098   7.103
   58    H    LEU   8           H        LEU   8  -5.466  -1.902   0.972
   59    HA   LEU   8           HA       LEU   8  -2.714  -2.768   1.003
   60    HB2  LEU   8           HB3      LEU   8  -4.814  -2.887  -1.241
   61    HB3  LEU   8           HB2      LEU   8  -3.239  -3.610  -1.452
   62    HG   LEU   8           HG       LEU   8  -5.034  -4.406   0.903
   63   HD11  LEU   8          HD21      LEU   8  -4.886  -5.780  -1.863
   64   HD12  LEU   8          HD22      LEU   8  -5.797  -6.362  -0.446
   65   HD13  LEU   8          HD23      LEU   8  -6.268  -4.849  -1.241
   66   HD21  LEU   8          HD11      LEU   8  -2.617  -5.059   1.160
   67   HD22  LEU   8          HD12      LEU   8  -3.641  -6.488   0.942
   68   HD23  LEU   8          HD13      LEU   8  -2.657  -5.885  -0.415
   69    H    ASP   9           H        ASP   9  -3.826   0.206  -0.407
   70    HA   ASP   9           HA       ASP   9  -1.752   0.639  -2.332
   71    HB2  ASP   9           HB3      ASP   9  -3.802   2.104  -1.972
   72    HB3  ASP   9           HB2      ASP   9  -3.083   2.767  -0.530
   73    HD2  ASP   9           HD2      ASP   9  -2.712   2.334  -3.885
   74    H    LYS  10           H        LYS  10  -1.777   1.969   0.958
   75    HA   LYS  10           HA       LYS  10   1.099   2.240   1.164
   76    HB2  LYS  10           HB3      LYS  10  -1.047   2.326   3.392
   77    HB3  LYS  10           HB2      LYS  10   0.645   2.623   3.687
   78    HG2  LYS  10           HG2      LYS  10  -0.241   4.751   3.557
   79    HG3  LYS  10           HG3      LYS  10   0.636   4.557   2.048
   80    HD2  LYS  10           HD2      LYS  10  -1.544   4.166   0.831
   81    HD3  LYS  10           HD3      LYS  10  -2.429   4.249   2.358
   82    HE2  LYS  10           HE3      LYS  10  -1.680   6.661   2.645
   83    HE3  LYS  10           HE2      LYS  10  -0.762   6.559   1.135
   84    HZ1  LYS  10           HZ1      LYS  10  -2.814   6.127  -0.046
   85    HZ2  LYS  10           HZ2      LYS  10  -2.898   7.543   0.766
   86    H    LEU  11           H        LEU  11  -0.750  -0.727   1.850
   87    HA   LEU  11           HA       LEU  11   1.251  -1.834   3.650
   88    HB2  LEU  11           HB3      LEU  11  -0.879  -3.230   1.982
   89    HB3  LEU  11           HB2      LEU  11   0.247  -4.137   2.953
   90    HG   LEU  11           HG       LEU  11  -1.513  -1.955   4.204
   91   HD11  LEU  11          HD21      LEU  11  -2.149  -4.973   3.993
   92   HD12  LEU  11          HD22      LEU  11  -3.023  -3.658   3.172
   93   HD13  LEU  11          HD23      LEU  11  -3.073  -3.775   4.937
   94   HD21  LEU  11          HD11      LEU  11  -1.065  -3.174   6.351
   95   HD22  LEU  11          HD12      LEU  11  -0.013  -4.330   5.497
   96   HD23  LEU  11          HD13      LEU  11   0.447  -2.616   5.619
   97    H    ASP  12           H        ASP  12   0.699  -2.448   0.170
   98    HA   ASP  12           HA       ASP  12   3.321  -3.705  -0.130
   99    HB2  ASP  12           HB2      ASP  12   1.243  -4.272  -1.560
  100    HB3  ASP  12           HB3      ASP  12   1.458  -2.751  -2.410
  101    HD2  ASP  12           HD2      ASP  12   3.985  -3.910  -4.450
  102    H    LEU  13           H        LEU  13   2.281  -0.375  -0.912
  103    HA   LEU  13           HA       LEU  13   4.739   0.410  -2.155
  104    HB2  LEU  13           HB2      LEU  13   2.813   2.118  -0.530
  105    HB3  LEU  13           HB3      LEU  13   4.228   2.802  -1.299
  106    HG   LEU  13           HG       LEU  13   2.053   1.291  -2.869
  107   HD11  LEU  13          HD11      LEU  13   1.259   3.526  -3.583
  108   HD12  LEU  13          HD12      LEU  13   2.486   4.326  -2.557
  109   HD13  LEU  13          HD13      LEU  13   1.169   3.380  -1.814
  110   HD21  LEU  13          HD21      LEU  13   4.418   3.005  -3.874
  111   HD22  LEU  13          HD22      LEU  13   4.202   1.252  -4.110
  112   HD23  LEU  13          HD23      LEU  13   3.089   2.381  -4.890
  113    H    GLU  14           H        GLU  14   4.061   0.263   1.348
  114    HA   GLU  14           HA       GLU  14   6.786   1.049   2.017
  115    HB2  GLU  14           HB2      GLU  14   4.475   0.153   3.714
  116    HB3  GLU  14           HB3      GLU  14   6.002   0.645   4.384
  117    HG2  GLU  14           HG2      GLU  14   5.740   2.953   3.376
  118    HG3  GLU  14           HG3      GLU  14   4.165   2.496   2.736
  119    HE2  GLU  14           HE2      GLU  14   2.507   2.530   5.801
  120    H    THR  15           H        THR  15   5.410  -2.217   1.460
  121    HA   THR  15           HA       THR  15   7.425  -3.471   3.199
  122    HB   THR  15           HB       THR  15   6.645  -5.606   2.092
  123    HG1  THR  15           HG1      THR  15   4.646  -5.525   1.115
  124   HG21  THR  15          HG21      THR  15   4.532  -5.787   3.412
  125   HG22  THR  15          HG22      THR  15   5.846  -5.054   4.359
  126   HG23  THR  15          HG23      THR  15   4.553  -4.030   3.699
  127    H    VAL  16           H        VAL  16   6.831  -3.555  -0.331
  128    HA   VAL  16           HA       VAL  16   9.674  -4.107  -0.856
  129    HB   VAL  16           HB       VAL  16   8.922  -4.401  -3.194
  130   HG11  VAL  16          HG21      VAL  16   9.080  -6.357  -1.680
  131   HG12  VAL  16          HG22      VAL  16   7.367  -6.166  -1.234
  132   HG13  VAL  16          HG23      VAL  16   7.817  -6.574  -2.908
  133   HG21  VAL  16          HG11      VAL  16   6.012  -4.105  -2.294
  134   HG22  VAL  16          HG12      VAL  16   6.601  -4.550  -3.911
  135   HG23  VAL  16          HG13      VAL  16   6.894  -2.915  -3.283
  136    H    ARG  17           H        ARG  17   8.003  -1.021  -0.671
  137    HA   ARG  17           HA       ARG  17  10.392   0.157  -1.990
  138    HB2  ARG  17           HB3      ARG  17   9.373   0.444  -3.823
  139    HB3  ARG  17           HB2      ARG  17   7.988  -0.391  -3.336
  140    HG2  ARG  17           HG3      ARG  17   6.852   1.367  -3.969
  141    HG3  ARG  17           HG2      ARG  17   7.199   2.021  -2.382
  142    HD2  ARG  17           HD2      ARG  17   9.192   3.312  -3.416
  143    HD3  ARG  17           HD3      ARG  17   8.812   2.592  -4.967
  144   HH11  ARG  17          HH12      ARG  17   8.157   4.417  -1.934
  145   HH12  ARG  17          HH11      ARG  17   7.113   5.907  -1.698
  146   HH21  ARG  17          HH23      ARG  17   5.785   5.754  -4.872
  147   HH22  ARG  17          HH22      ARG  17   5.861   6.611  -3.251
  148    H    LYS  18           H        LYS  18   9.975   0.187   0.832
  149    HA   LYS  18           HA       LYS  18   9.120   2.851   1.563
  150    HB2  LYS  18           HB2      LYS  18   9.907   2.539   3.838
  151    HB3  LYS  18           HB3      LYS  18   8.816   1.339   3.238
  152    HG2  LYS  18           HG3      LYS  18  10.222  -0.115   4.270
  153    HG3  LYS  18           HG2      LYS  18  11.030  -0.045   2.699
  154    HD2  LYS  18           HD3      LYS  18  12.593   1.761   3.727
  155    HD3  LYS  18           HD2      LYS  18  11.791   1.529   5.262
  156    HE2  LYS  18           HE2      LYS  18  13.317  -0.684   3.713
  157    HE3  LYS  18           HE3      LYS  18  14.022   0.317   4.979
  158    HZ1  LYS  18           HZ1      LYS  18  13.318  -1.768   5.865
  159    HZ2  LYS  18           HZ2      LYS  18  12.443  -0.572   6.554
  160    H    ILE  19           H        ILE  19  12.432   1.579   1.289
  161    HA   ILE  19           HA       ILE  19  13.576   4.278   1.519
  162    HB   ILE  19           HB       ILE  19  14.718   2.562   2.680
  163   HG12  ILE  19          HG12      ILE  19  17.089   2.919   1.923
  164   HG13  ILE  19          HG13      ILE  19  16.518   3.658   0.437
  165   HG21  ILE  19          HG21      ILE  19  15.529   1.213   0.038
  166   HG22  ILE  19          HG22      ILE  19  14.320   0.586   1.189
  167   HG23  ILE  19          HG23      ILE  19  16.014   0.747   1.687
  168   HD11  ILE  19          HD11      ILE  19  15.493   5.551   1.772
  169   HD12  ILE  19          HD12      ILE  19  15.982   4.748   3.290
  170   HD13  ILE  19          HD13      ILE  19  17.216   5.351   2.157
  171    H    HIS  20           H        HIS  20  13.936   1.854  -1.070
  172    HA   HIS  20           HA       HIS  20  14.451   3.922  -3.101
  173    HB2  HIS  20           HB2      HIS  20  15.679   1.779  -3.052
  174    HB3  HIS  20           HB3      HIS  20  14.190   0.982  -3.523
  175    HD2  HIS  20           HD2      HIS  20  14.271   0.483  -6.116
  176    HE1  HIS  20           HE2      HIS  20  16.149   3.940  -7.469
  177    HE2  HIS  20           HE3      HIS  20  15.121   1.733  -8.299