*HEADER    PEPTIDE BINDING                         01-SEP-14   2MTY              
*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 41-60;                                        
*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 2MTY    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:VALn_1:HG1*   1:VALn_1:HG2*   1:VALn_1:CG1    1:VALn_1:CG2    1:VALn_1:CB    
1:LEU_8:HD1*    1:LEU_8:HD2*    1:LEU_8:CD1     1:LEU_8:CD2     1:LEU_8:CG     
1:LEU_16:HD1*   1:LEU_16:HD2*   1:LEU_16:CD1    1:LEU_16:CD2    1:LEU_16:CG    
!
#chiral
1:VALn_1:CA        S
1:ILE_2:CA         S
1:ILE_2:CB         S
1:LYS_3:CA         S
1:HIS_4:CA         S
1:ASN_5:CA         S
1:ARG_6:CA         S
1:PHE_7:CA         S
1:LEU_8:CA         S
1:SER_9:CA         S
1:GLU_10:CA        S
1:TYR_11:CA        S
1:GLN_12:CA        S
1:SER_13:CA        S
1:ASN_14:CA        S
1:PHE_15:CA        S
1:LEU_16:CA        S
1:TYR_20:CA        S
!
#distance
1:TYR_11:O         1:PHE_15:HN         1.800  2.500 30.00 30.00 1000.000
1:SER_9:O          1:SER_13:HN         1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:ILE_2:HN         1:ILE_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_3:HN         1:LYS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:HIS_4:HN         1:HIS_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:ARG_6:HN         1:ARG_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:PHE_7:HN         1:PHE_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:            
1:LEU_8:HN         1:LEU_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:GLU_10:HN        1:GLU_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_11:HN        1:TYR_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HN        1:GLN_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HN        1:SER_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_14:HN        1:ASN_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_15:HN        1:PHE_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HN        1:LEU_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLY_17:HN        1:GLY_17:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLY_18:HN        1:GLY_18:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLY_19:HN        1:GLY_19:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_20:HN        1:TYR_20:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HN         1:VALn_1:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:LYS_3:HN         1:ILE_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:HIS_4:HN         1:LYS_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:ASN_5:HN         1:HIS_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HN         1:ASN_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_7:HN         1:ARG_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:LEU_8:HN         1:PHE_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:SER_9:HN         1:LEU_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_10:HN        1:SER_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:TYR_11:HN        1:GLU_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:            
1:GLN_12:HN        1:TYR_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:   
1:SER_13:HN        1:GLN_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:           
1:ASN_14:HN        1:SER_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_15:HN        1:ASN_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:PHE_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLY_17:HN        1:LEU_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLY_18:HN        1:GLY_17:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLY_19:HN        1:GLY_18:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_20:HN        1:GLY_19:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VALn_1:HB        1:VALn_1:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VALn_1:HGR*      1:VALn_1:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VALn_1:HGS*      1:VALn_1:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VALn_1:HB        1:VALn_1:HGR*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VALn_1:HB        1:VALn_1:HGS*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VALn_1:HGR*      1:VALn_1:HGS*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HN         1:ILE_2:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ILE_2:HN         1:ILE_2:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HN         1:ILE_2:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HN         1:ILE_2:HD1*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_2:HB         1:ILE_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HG1R       1:ILE_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HG1S       1:ILE_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HD1*       1:ILE_2:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_2:HB         1:ILE_2:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HB         1:ILE_2:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HB         1:ILE_2:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HG1R       1:ILE_2:HG1S        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HG1R       1:ILE_2:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HG1S       1:ILE_2:HD1*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HBR        1:LYS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HBS        1:LYS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HBS        1:LYS_3:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HD*        1:LYS_3:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HGR        1:LYS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HGS        1:LYS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HBR        1:LYS_3:HD*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HBR        1:LYS_3:HGR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HBR        1:LYS_3:HGS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HD*        1:LYS_3:HGR         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HD*        1:LYS_3:HGS         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HGS        1:LYS_3:HGR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_4:HN         1:HIS_4:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:HIS_4:HN         1:HIS_4:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:HIS_4:HN         1:HIS_4:HD2         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_4:HN         1:HIS_4:HE*         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_4:HA         1:HIS_4:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:HIS_4:HA         1:HIS_4:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:HIS_4:HA         1:HIS_4:HD2         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_4:HA         1:HIS_4:HE*         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_5:HD21       1:ASN_5:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_5:HD22       1:ASN_5:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_5:HD21       1:ASN_5:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_5:HD22       1:ASN_5:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:ARG_6:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HN         1:ARG_6:HG*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:ARG_6:HD*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HD*        1:ARG_6:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HB*        1:ARG_6:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HG*        1:ARG_6:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HD*        1:ARG_6:HB*         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HD*        1:ARG_6:HG*         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HB*        1:ARG_6:HG*         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HH*        1:ARG_6:HG*         1.800  6.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HH*        1:ARG_6:HD*         1.800  6.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HN         1:PHE_7:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HN         1:PHE_7:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HBR        1:PHE_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HBS        1:PHE_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HBR        1:PHE_7:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HE*        1:PHE_7:HBR         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_7:HE*        1:PHE_7:HBS         1.800  4.800  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          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HN         1:LEU_8:HDR*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HN         1:LEU_8:HDS*        2.800  4.500  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          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HDR*       1:LEU_8:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HDS*       1:LEU_8:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HB*        1:LEU_8:HG          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HB*        1:LEU_8:HDR*        2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_8:HB*        1:LEU_8:HDS*        1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HG         1:LEU_8:HDR*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HG         1:LEU_8:HDS*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HDS*       1:LEU_8:HDR*        1.800  4.800  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:HBS        1:SER_9:HBR         1.800  2.800  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         2.800  3.800  2.800 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_10:HN        1:GLU_10:HG*        2.800  3.800  2.800 30.00 30.00 1000.000  0.00 !medium:  
1:GLU_10:HN        1:GLU_10:HBR        2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium:   
1:GLU_10:HN        1:GLU_10:HBS        2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_10:HBR       1:GLU_10:HA         2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_10:HBS       1:GLU_10:HA         2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium:  
1:GLU_10:HG*       1:GLU_10:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:TYR_11:HD*       1:TYR_11:HA         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_11:HE*       1:TYR_11:HA         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:TYR_11:HB*       1:TYR_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HN        1:GLN_12:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:GLN_12:HN        1:GLN_12:HBS        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:GLN_12:HN        1:GLN_12:HG*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:GLN_12:HBR       1:GLN_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HBS       1:GLN_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HG*       1:GLN_12:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HBS       1:GLN_12:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HBS       1:GLN_12:HG*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HBR       1:GLN_12:HG*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HN        1:SER_13:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HN        1:SER_13:HBR        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_13:HBS       1:SER_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HBR       1:SER_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_14:HD21      1:ASN_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_14:HD22      1:ASN_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_14:HD21      1:ASN_14:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_14:HD22      1:ASN_14:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_15:HN        1:PHE_15:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_15:HN        1:PHE_15:HBS        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_15:HBR       1:PHE_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_15:HBS       1:PHE_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HN        1:LEU_16:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HN        1:LEU_16:HG         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:LEU_16:HDR*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:LEU_16:HDS*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HB*       1:LEU_16:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HG        1:LEU_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HDR*      1:LEU_16:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HDS*      1:LEU_16:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HB*       1:LEU_16:HG         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HB*       1:LEU_16:HDR*       2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HB*       1:LEU_16:HDS*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HG        1:LEU_16:HDR*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HG        1:LEU_16:HDS*       1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_16:HDS*      1:LEU_16:HDR*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_20:HD*       1:TYR_20:HA         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_20:HE*       1:TYR_20:HA         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:TYR_20:HB*       1:TYR_20:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_2:HN         1:LYS_3:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LYS_3:HN         1:HIS_4:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_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:ARG_6:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:PHE_7:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:PHE_7:HN         1:LEU_8:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HN         1:SER_9:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_9:HN         1:GLU_10:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:               
1:GLU_10:HN        1:TYR_11:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:TYR_11:HN        1:GLN_12:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLN_12:HN        1:SER_13:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HN        1:ASN_14:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_14:HN        1:PHE_15:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_15:HN        1:LEU_16:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:GLY_17:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_17:HN        1:GLY_18:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_18:HN        1:GLY_19:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_19:HN        1:TYR_20:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_3:HN         1:ILE_2:HB          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HN         1:ASN_5:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:PHE_15:HBR        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:PHE_15:HBS        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_17:HN        1:LEU_16:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_7:HN         1:ARG_6:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HN        1:GLN_12:HBR        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HN        1:GLN_12:HBS        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_5:HN         1:HIS_4:HBS         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_5:HN         1:HIS_4:HBR         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_5:HN         1:ILE_2:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLN_12:HN        1:SER_9:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HN        1:GLU_10:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_14:HN        1:TYR_11:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_15:HN        1:GLN_12:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_16:HN        1:SER_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:GLY_17:HN        1:ASN_14:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_9:HA         1:GLN_12:HBR        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_9:HA         1:GLN_12:HBS        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_9:HN         1:PHE_7:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:TYR_11:HN        1:SER_9:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLN_12:HN        1:GLU_10:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_15:HN        1:SER_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_9:HBS        1:GLN_12:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_9:HBR        1:GLN_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_8:HB*        1:TYR_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
!
#mixing_times
3.000000E+02 
!
#NMR_dihedral
1:ILE_2:CA         1:ILE_2:C          1:LYS_3:N          1:LYS_3:CA         178.000 180.000 500.00 500.00 1000.000
1:LYS_3:CA         1:LYS_3:C          1:HIS_4:N          1:HIS_4:CA         178.000 180.000 500.00 500.00 1000.000
1:HIS_4:CA         1:HIS_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:ARG_6:N          1:ARG_6:CA         178.000 180.000 500.00 500.00 1000.000
1:ARG_6:CA         1:ARG_6:C          1:PHE_7:N          1:PHE_7:CA         178.000 180.000 500.00 500.00 1000.000
1:PHE_7:CA         1:PHE_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: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:GLU_10:N         1:GLU_10:CA        178.000 180.000 500.00 500.00 1000.000
1:GLU_10:CA        1:GLU_10:C         1:TYR_11:N         1:TYR_11:CA        178.000 180.000 500.00 500.00 1000.000
1:TYR_11:CA        1:TYR_11:C         1:GLN_12:N         1:GLN_12:CA        178.000 180.000 500.00 500.00 1000.000
1:GLN_12:CA        1:GLN_12:C         1:SER_13:N         1:SER_13:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_13:CA        1:SER_13:C         1:ASN_14:N         1:ASN_14:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_14:CA        1:ASN_14:C         1:PHE_15:N         1:PHE_15:CA        178.000 180.000 500.00 500.00 1000.000
1:PHE_15:CA        1:PHE_15:C         1:LEU_16:N         1:LEU_16:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_16:CA        1:LEU_16:C         1:GLY_17:N         1:GLY_17:CA        178.000 180.000 500.00 500.00 1000.000
1:GLY_17:CA        1:GLY_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:GLY_19:N         1:GLY_19:CA        178.000 180.000 500.00 500.00 1000.000
1:GLY_19:CA        1:GLY_19:C         1:TYR_20:N         1:TYR_20:CA        178.000 180.000 500.00 500.00 1000.000

  Entry H atom name         Submitted Coord H atom name
    1    H1   VAL   1           H1       VAL   1  -9.442   3.337 -10.585
    2    H2   VAL   1           H2       VAL   1 -10.642   2.717  -9.664
    3    HA   VAL   1           HA       VAL   1  -8.639   1.535  -9.311
    4    HB   VAL   1           HB       VAL   1  -6.711   2.538  -8.128
    5   HG11  VAL   1          HG21      VAL   1  -7.180   3.714 -10.935
    6   HG12  VAL   1          HG22      VAL   1  -6.606   2.068 -10.572
    7   HG13  VAL   1          HG23      VAL   1  -5.608   3.468 -10.134
    8   HG21  VAL   1          HG11      VAL   1  -7.870   5.294  -8.867
    9   HG22  VAL   1          HG12      VAL   1  -6.246   4.968  -8.196
   10   HG23  VAL   1          HG13      VAL   1  -7.692   4.642  -7.218
   11    H    ILE   2           H        ILE   2  -9.134   0.205  -7.548
   12    HA   ILE   2           HA       ILE   2 -10.815   0.756  -5.549
   13    HB   ILE   2           HB       ILE   2  -9.020  -1.485  -5.962
   14   HG12  ILE   2          HG12      ILE   2 -11.813  -0.680  -6.729
   15   HG13  ILE   2          HG13      ILE   2 -10.479  -0.893  -7.832
   16   HG21  ILE   2          HG21      ILE   2 -11.426  -1.234  -4.039
   17   HG22  ILE   2          HG22      ILE   2  -9.738  -1.437  -3.517
   18   HG23  ILE   2          HG23      ILE   2 -10.528  -2.730  -4.411
   19   HD11  ILE   2          HD11      ILE   2 -11.804  -2.660  -8.070
   20   HD12  ILE   2          HD12      ILE   2 -10.250  -3.175  -7.239
   21   HD13  ILE   2          HD13      ILE   2 -11.808  -3.013  -6.273
   22    H    LYS   3           H        LYS   3  -7.317   0.509  -5.221
   23    HA   LYS   3           HA       LYS   3  -5.771   1.115  -3.513
   24    HB2  LYS   3           HB2      LYS   3  -7.551   3.453  -3.311
   25    HB3  LYS   3           HB3      LYS   3  -6.121   3.280  -2.285
   26    HG2  LYS   3           HG3      LYS   3  -4.883   2.747  -4.489
   27    HG3  LYS   3           HG2      LYS   3  -6.291   3.322  -5.357
   28    HD2  LYS   3           HD2      LYS   3  -4.623   4.841  -3.255
   29    HD3  LYS   3           HD3      LYS   3  -4.313   4.892  -4.994
   30    HE2  LYS   3           HE2      LYS   3  -6.596   5.960  -5.392
   31    HE3  LYS   3           HE3      LYS   3  -6.918   5.923  -3.652
   32    HZ1  LYS   3           HZ1      LYS   3  -5.026   7.369  -3.305
   33    HZ2  LYS   3           HZ2      LYS   3  -6.106   8.058  -4.321
   34    H    HIS   4           H        HIS   4  -7.569  -0.989  -2.768
   35    HA   HIS   4           HA       HIS   4  -8.634  -2.092  -1.203
   36    HB2  HIS   4           HB3      HIS   4  -5.894  -1.412  -0.339
   37    HB3  HIS   4           HB2      HIS   4  -6.886  -2.525   0.592
   38    HD2  HIS   4           HD2      HIS   4  -8.150  -4.351  -0.822
   39    HE1  HIS   4           HE2      HIS   4  -7.002  -2.998  -4.283
   40    HE2  HIS   4           HE3      HIS   4  -8.661  -4.330  -3.116
   41    H    ASN   5           H        ASN   5  -9.633   0.403  -1.180
   42    HA   ASN   5           HA       ASN   5 -11.193   1.736  -0.040
   43    HB2  ASN   5           HB3      ASN   5 -11.985  -0.950   1.235
   44    HB3  ASN   5           HB2      ASN   5 -12.952   0.500   1.333
   45   HD21  ASN   5          HD21      ASN   5 -13.935   1.340  -0.626
   46   HD22  ASN   5          HD22      ASN   5 -14.230   0.204  -2.037
   47    H    ARG   6           H        ARG   6  -8.725   1.904   1.025
   48    HA   ARG   6           HA       ARG   6  -7.497   2.772   2.806
   49    HB2  ARG   6           HB3      ARG   6 -10.233   3.833   3.826
   50    HB3  ARG   6           HB2      ARG   6  -8.721   4.291   4.490
   51    HG2  ARG   6           HG3      ARG   6  -8.660   6.058   2.927
   52    HG3  ARG   6           HG2      ARG   6  -8.115   4.907   1.780
   53    HD2  ARG   6           HD2      ARG   6 -10.575   4.424   1.067
   54    HD3  ARG   6           HD3      ARG   6 -11.161   5.557   2.244
   55   HH11  ARG   6          HH21      ARG   6 -10.957   7.572   2.698
   56   HH12  ARG   6          HH22      ARG   6 -10.952   9.249   1.954
   57   HH21  ARG   6          HH11      ARG   6  -9.776   8.141  -1.087
   58   HH22  ARG   6          HH12      ARG   6 -10.328   9.547  -0.045
   59    H    PHE   7           H        PHE   7  -8.178   0.026   3.026
   60    HA   PHE   7           HA       PHE   7  -8.105  -0.320   5.995
   61    HB2  PHE   7           HB3      PHE   7 -10.122  -1.220   4.621
   62    HB3  PHE   7           HB2      PHE   7  -8.984  -2.454   4.116
   63    HD1  PHE   7           HD1      PHE   7  -8.113  -4.132   5.878
   64    HD2  PHE   7           HD2      PHE   7 -10.982  -1.096   6.919
   65    HE1  PHE   7           HE1      PHE   7  -8.638  -5.329   7.955
   66    HE2  PHE   7           HE2      PHE   7 -11.489  -2.308   8.998
   67    HZ   PHE   7           HZ       PHE   7 -10.323  -4.424   9.521
   68    H    LEU   8           H        LEU   8  -6.835  -1.997   3.064
   69    HA   LEU   8           HA       LEU   8  -4.750  -3.358   4.480
   70    HB2  LEU   8           HB3      LEU   8  -4.968  -2.711   1.567
   71    HB3  LEU   8           HB2      LEU   8  -3.727  -3.683   2.221
   72    HG   LEU   8           HG       LEU   8  -5.774  -5.083   1.342
   73   HD11  LEU   8          HD11      LEU   8  -5.015  -5.603   4.272
   74   HD12  LEU   8          HD12      LEU   8  -3.981  -6.006   2.876
   75   HD13  LEU   8          HD13      LEU   8  -5.560  -6.803   3.075
   76   HD21  LEU   8          HD21      LEU   8  -7.724  -3.857   2.215
   77   HD22  LEU   8          HD22      LEU   8  -7.319  -4.451   3.845
   78   HD23  LEU   8          HD23      LEU   8  -7.710  -5.594   2.553
   79    H    SER   9           H        SER   9  -4.715  -0.077   3.191
   80    HA   SER   9           HA       SER   9  -3.174   1.628   3.137
   81    HB2  SER   9           HB3      SER   9  -3.087   0.977   5.469
   82    HB3  SER   9           HB2      SER   9  -1.557   0.130   5.132
   83    HG   SER   9           HG       SER   9  -1.226   2.270   5.827
   84    H    GLU  10           H        GLU  10  -3.062   0.338   0.802
   85    HA   GLU  10           HA       GLU  10  -1.950  -0.512  -0.865
   86    HB2  GLU  10           HB2      GLU  10  -0.043   1.763   0.048
   87    HB3  GLU  10           HB3      GLU  10  -0.065   1.111  -1.553
   88    HG2  GLU  10           HG3      GLU  10  -2.373   2.674  -0.292
   89    HG3  GLU  10           HG2      GLU  10  -1.212   3.291  -1.447
   90    HE2  GLU  10           HE2      GLU  10  -2.724   1.977  -4.247
   91    H    TYR  11           H        TYR  11  -1.703  -2.144   0.958
   92    HA   TYR  11           HA       TYR  11  -0.707  -4.235   1.432
   93    HB2  TYR  11           HB2      TYR  11  -0.165  -4.329  -1.069
   94    HB3  TYR  11           HB3      TYR  11   1.405  -3.652  -0.724
   95    HD1  TYR  11           HD2      TYR  11  -0.836  -6.601   0.037
   96    HD2  TYR  11           HD3      TYR  11   3.217  -5.153  -0.034
   97    HE1  TYR  11           HE2      TYR  11  -0.006  -8.876   0.446
   98    HE2  TYR  11           HE3      TYR  11   4.031  -7.429   0.382
   99    HH   TYR  11           HH       TYR  11   1.776 -10.168   0.739
  100    H    GLN  12           H        GLN  12  -0.421  -2.091   3.103
  101    HA   GLN  12           HA       GLN  12   0.828  -1.201   4.850
  102    HB2  GLN  12           HB2      GLN  12   0.744  -3.714   5.200
  103    HB3  GLN  12           HB3      GLN  12   2.477  -3.692   4.855
  104    HG2  GLN  12           HG2      GLN  12   1.077  -2.061   7.071
  105    HG3  GLN  12           HG3      GLN  12   1.707  -3.671   7.326
  106   HE21  GLN  12          HE21      GLN  12   4.096  -3.974   7.009
  107   HE22  GLN  12          HE22      GLN  12   5.182  -2.561   7.445
  108    H    SER  13           H        SER  13   1.443  -0.158   2.378
  109    HA   SER  13           HA       SER  13   3.010   1.065   1.172
  110    HB2  SER  13           HB2      SER  13   3.005   2.178   3.326
  111    HB3  SER  13           HB3      SER  13   4.484   1.295   3.754
  112    HG   SER  13           HG       SER  13   4.924   3.339   2.854
  113    H    ASN  14           H        ASN  14   3.099  -1.665   0.738
  114    HA   ASN  14           HA       ASN  14   4.379  -3.244  -0.410
  115    HB2  ASN  14           HB3      ASN  14   6.379  -0.964  -0.876
  116    HB3  ASN  14           HB2      ASN  14   6.665  -2.597  -1.428
  117   HD21  ASN  14          HD22      ASN  14   5.896  -3.109  -3.469
  118   HD22  ASN  14          HD21      ASN  14   4.223  -2.565  -3.964
  119    H    PHE  15           H        PHE  15   4.281  -3.089   2.433
  120    HA   PHE  15           HA       PHE  15   5.265  -3.858   4.377
  121    HB2  PHE  15           HB2      PHE  15   4.843  -5.849   3.023
  122    HB3  PHE  15           HB3      PHE  15   6.539  -5.876   2.580
  123    HD1  PHE  15           HD2      PHE  15   4.213  -6.002   5.559
  124    HD2  PHE  15           HD1      PHE  15   8.140  -6.976   4.088
  125    HE1  PHE  15           HE2      PHE  15   4.680  -7.270   7.614
  126    HE2  PHE  15           HE1      PHE  15   8.586  -8.240   6.150
  127    HZ   PHE  15           HZ       PHE  15   6.863  -8.390   7.916
  128    H    LEU  16           H        LEU  16   6.309  -1.628   4.065
  129    HA   LEU  16           HA       LEU  16   8.029  -0.111   3.958
  130    HB2  LEU  16           HB3      LEU  16   8.876  -2.184   5.976
  131    HB3  LEU  16           HB2      LEU  16   9.755  -0.738   5.737
  132    HG   LEU  16           HG       LEU  16   7.411  -0.970   7.438
  133   HD11  LEU  16          HD21      LEU  16   9.341   0.694   7.538
  134   HD12  LEU  16          HD22      LEU  16   8.602   1.578   6.167
  135   HD13  LEU  16          HD23      LEU  16   7.754   1.495   7.743
  136   HD21  LEU  16          HD11      LEU  16   5.680  -0.741   5.750
  137   HD22  LEU  16          HD12      LEU  16   6.364   0.822   5.213
  138   HD23  LEU  16          HD13      LEU  16   5.731   0.628   6.854
  139    H    GLY  17           H        GLY  17   8.227  -1.470   1.568
  140    HA2  GLY  17           HA3      GLY  17  11.043  -0.724   0.852
  141    HA3  GLY  17           HA2      GLY  17  10.792  -2.468   0.873
  142    H    GLY  18           H        GLY  18   9.983   0.511  -0.726
  143    HA2  GLY  18           HA2      GLY  18   9.407  -0.898  -3.308
  144    HA3  GLY  18           HA3      GLY  18   7.959  -0.180  -2.604
  145    H    GLY  19           H        GLY  19  10.725   0.422  -4.439
  146    HA2  GLY  19           HA2      GLY  19  10.972   3.378  -4.023
  147    HA3  GLY  19           HA3      GLY  19  11.813   2.418  -5.223
  148    H    TYR  20           H        TYR  20   9.516   4.746  -4.896
  149    HA   TYR  20           HA       TYR  20   8.539   4.426  -7.682
  150    HB2  TYR  20          1HB2      TYR  20   6.504   4.876  -5.402
  151    HB3  TYR  20          2HB3      TYR  20   6.146   5.011  -7.102
  152    HD1  TYR  20           HD2      TYR  20   6.240   2.912  -8.606
  153    HD2  TYR  20           HD3      TYR  20   6.550   2.667  -4.321
  154    HE1  TYR  20           HE2      TYR  20   5.723   0.510  -8.697
  155    HE2  TYR  20           HE3      TYR  20   6.053   0.270  -4.427
  156    HH   TYR  20           HH       TYR  20   5.574  -1.465  -5.729