*HEADER    CELL INVASION                           04-SEP-14   2MU8              
*TITLE     DISTORTING MALARIA PEPTIDE BACKBONE STRUCTURE TO ENABLE FITTING INTO  
*TITLE    2 MHC CLASS II MOLECULES RENDERS MODIFIED PEPTIDES IMMUNOGENIC AND     
*TITLE    3 PROTECTIVE.                                                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MSP-2 PEPTIDE;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
*SOURCE   4 ORGANISM_TAXID: 5833;                                                
*SOURCE   5 OTHER_DETAILS: SYNTHETIC PEPTIDE OF 20 RESIDUES LENGTH FROM MSP-2    
*SOURCE   6 PROTEIN OF PLASMODIUM FALCIPARUM                                     
*KEYWDS    MEROZOITE SURFACE PROTEIN 2, CLASSIC BETA-TURN, CELL INVASION         
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    G.CIFUENTES, M.E.PATARROYO, M.URQUIZA, L.E.RAMIREZ, C.REYES,          
*AUTHOR   2 R.RODRIGUEZ                                                          
*REVDAT   1   12-NOV-14 2MU8    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
!
#chiral
1:LYS_1:CA         S
1:ASN_2:CA         S
1:GLU_3:CA         S
1:SER_4:CA         S
1:LYS_5:CA         S
1:TYR_6:CA         S
1:SER_7:CA         S
1:ASN_8:CA         S
1:THR_9:CA         S
1:THR_9:CB         R
1:PHE_10:CA        S
1:ILE_11:CA        S
1:ILE_11:CB        S
1:ASN_12:CA        S
1:ASN_13:CA        S
1:ALA_14:CA        S
1:TYR_15:CA        S
1:ASN_16:CA        S
1:MET_17:CA        S
1:SER_18:CA        S
1:ILE_19:CA        S
1:ILE_19:CB        S
1:ARG_20:CA        S
!
#distance
1:SER_7:O          1:PHE_10:HN         1.800  2.500 30.00 30.00 1000.000
1:TYR_6:O          1:THR_9:HN          1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:LYS_1:HN         1:LYS_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_2:HN         1:ASN_2:HA          1.800  2.800  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:GLU_3:HN         1:GLU_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:SER_4:HN         1:SER_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:LYS_5:HN         1:LYS_5:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_18:HN        1:MET_17:HBS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:           
1:SER_18:HN        1:MET_17:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:LYS_1:HN         1:ACE_1B:HA*        1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_2:HN         1:ASN_2:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:ASN_2:HN         1:ASN_2:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_4:HN         1:SER_4:HB*         1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_1:HN         1:LYS_1:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:LYS_5:HN         1:LYS_5:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_5:HN         1:LYS_5:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_6:HN         1:TYR_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_6:HN         1:TYR_6:HB*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_6:HN         1:SER_4:HB*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_7:HN         1:SER_7:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_7:HN         1:TYR_6:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_8:HN         1:ASN_8:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:THR_9:HN         1:THR_9:HB          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:THR_9:HN         1:THR_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:PHE_10:HN        1:PHE_10:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_11:HN        1:PHE_10:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_11:HN        1:PHE_10:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:ILE_11:HN        1:ILE_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         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:         
1:ASN_13:HN        1:ASN_13:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:         
1:TYR_15:HN        1:TYR_15:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:          
1:ALA_14:HN        1:ALA_14:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HN        1:TYR_15:HBR        1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HN        1:TYR_15:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:MET_17:HN        1:MET_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:SER_18:HN        1:SER_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:SER_18:HN        1:SER_18:HB*        1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_19:HN        1:ILE_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_19:HN        1:SER_18:HB*        2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ASN_2:HN         1:LYS_1:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:GLU_3:HN         1:ASN_2:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_5:HN         1:SER_4:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_6:HN         1:LYS_5:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_8:HN         1:SER_7:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:THR_9:HN         1:ASN_8:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_10:HN        1:THR_9:HB          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:PHE_10:HN        1:THR_9:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_11:HN        1:PHE_10:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_12:HN        1:ILE_11:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HN        1:ALA_14:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_19:HN        1:SER_18:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_1:HN         1:LYS_1:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:THR_9:HN         1:SER_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:ASN_13:HD21      1:ASN_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ASN_8:HD21       1:ASN_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:PHE_10:HD*       1:PHE_10:HA         1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_6:HD*        1:TYR_6:HA          1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_16:HD22      1:ASN_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:ASN_8:HD22       1:ASN_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:TYR_15:HD*       1:TYR_15:HA         1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_10:HD*       1:THR_9:HA          1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_6:HD*        1:LYS_5:HA          3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:TYR_15:HD*       1:ALA_14:HA         3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:PHE_10:HD*       1:THR_9:HB          3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:            
1:TYR_15:HE*       1:TYR_15:HA         3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:TYR_6:HE*        1:TYR_6:HA          3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:ASN_16:HD21      1:ASN_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:ASN_8:HN         1:SER_7:HB*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_7:HN         1:SER_7:HB*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:LYS_5:HN         1:SER_4:HB*         1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:          
1:TYR_6:HD*        1:SER_4:HB*         3.500  8.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ASN_8:HN         1:ASN_8:HBR         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_8:HN         1:ASN_8:HBS         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:         
1:ASN_13:HN        1:ASN_13:HBR        1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:         
1:ASN_13:HN        1:ASN_13:HBS        1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_7:HN         1:TYR_6:HB*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:SER_18:HN        1:MET_17:HG*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ASN_16:HN        1:ASN_16:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:MET_17:HN        1:MET_17:HG*        2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_3:HN         1:ASN_2:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASN_16:HN        1:ASN_16:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:PHE_10:HN        1:PHE_10:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:PHE_10:HN        1:PHE_10:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:PHE_10:HD*       1:PHE_10:HBR        1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HD*       1:TYR_15:HBR        1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_10:HD*       1:ASN_8:HBR         3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:PHE_10:HD*       1:ASN_8:HBS         3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:THR_9:HN         1:ASN_8:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:THR_9:HN         1:ASN_8:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_3:HN         1:ASN_2:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:MET_17:HN        1:ASN_16:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:PHE_10:HD*       1:PHE_10:HBS        1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HD*       1:TYR_15:HBS        1.800  4.500  2.500 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:SER_4:HN         1:GLU_3:HG*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:GLU_3:HN         1:GLU_3:HG*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:SER_4:HN         1:GLU_3:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:MET_17:HN        1:MET_17:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_3:HN         1:GLU_3:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:ILE_19:HN        1:ILE_19:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:ASN_2:HN         1:ACE_1B:HA*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASN_12:HN        1:ILE_11:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_2:HN         1:LYS_1:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ASN_2:HN         1:LYS_1:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ASN_2:HN         1:LYS_1:HG*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:ASN_12:HN        1:ILE_11:HG1R       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:LYS_1:HN         1:LYS_1:HG*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:ILE_19:HN        1:ILE_19:HG1R       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:ILE_11:HN        1:ILE_11:HG1R       2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_6:HN         1:LYS_5:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:TYR_6:HN         1:LYS_5:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ILE_11:HN        1:ILE_11:HB         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_4:HN         1:GLU_3:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_3:HN         1:GLU_3:HBS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:MET_17:HN        1:MET_17:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_5:HN         1:LYS_5:HG*         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:           
1:ASN_12:HN        1:ILE_11:HD1*       2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:ILE_11:HN        1:ILE_11:HD1*       2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:ILE_19:HN        1:ILE_19:HD1*       3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:THR_9:HN         1:THR_9:HG2*        1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_14:HN        1:ALA_14:HB*        1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_16:HN        1:ALA_14:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TYR_15:HN        1:ALA_14:HB*        1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_11:HN        1:ILE_11:HG1S       2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_12:HN        1:ILE_11:HG1S       2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_19:HN        1:ILE_19:HG1S       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:PHE_10:HN        1:THR_9:HG2*        2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_11:HD1*      1:PHE_10:HA         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ALA_14:HB*       1:ASN_13:HA         2.500  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:THR_9:HG2*       1:ASN_8:HA          3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ILE_11:HD1*      1:ILE_11:HA         1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:THR_9:HG2*       1:THR_9:HA          1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_14:HB*       1:ALA_14:HA         1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_11:HG1S      1:ILE_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:LYS_1:HG*        1:LYS_1:HA          3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLU_3:HBS        1:GLU_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_17:HBR       1:MET_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:GLU_3:HBR        1:GLU_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:MET_17:HBS       1:MET_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_3:HG*        1:GLU_3:HA          3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:     
1:TYR_15:HBS       1:TYR_15:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:PHE_10:HBS       1:PHE_10:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:ASN_8:HBS        1:ASN_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:ASN_8:HBR        1:ASN_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ILE_11:HB        1:PHE_10:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASN_2:HN         1:GLU_3:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_12:HN        1:ILE_11:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ASN_8:HN         1:THR_9:HN          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_18:HN        1:ILE_19:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_10:HN        1:THR_9:HN          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_7:HN         1:ASN_8:HN          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:      
1:ALA_14:HN        1:TYR_15:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_18:HN        1:MET_17:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_5:HN         1:TYR_6:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:SER_7:HN         1:TYR_6:HN          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_16:HN        1:TYR_15:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_10:HN        1:PHE_10:HD*        2.500  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_15:HN        1:TYR_15:HD*        1.800  4.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:SER_7:HN         1:TYR_6:HD*         2.500  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:           
1:TYR_6:HD*        1:TYR_6:HE*         1.800  6.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HD*       1:TYR_15:HE*        1.800  6.500  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HN        1:TYR_15:HE*        2.500  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_6:HN         1:TYR_6:HE*         2.500  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_8:HD21       1:ASN_8:HD22        1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_13:HD21      1:ASN_13:HD22       1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_8:HN         1:ASN_8:HD22        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_12:HN        1:ASN_12:HD22       2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ASN_13:HN        1:ASN_13:HD21       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:PHE_10:HBS       1:PHE_10:HBR        1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_15:HBS       1:TYR_15:HBR        1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_16:HN        1:ALA_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_16:HN        1:ASN_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_20:HN        1:ARG_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_4:HN         1:GLU_3:HA          1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_13:HN        1:ASN_12:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:ALA_14:HN        1:ASN_13:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:ASN_16:HN        1:TYR_15:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:MET_17:HN        1:ASN_16:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:SER_18:HN        1:MET_17:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:ARG_20:HN        1:ILE_19:HA         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:ASN_12:HN        1:ASN_13:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:LYS_1:HN         1:ASN_2:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak: 
1:LYS_5:HN         1:SER_4:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak: 
1:ASN_16:HN        1:MET_17:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:ILE_11:HN        1:PHE_10:HN         1.800  2.800  2.500 30.00 30.00 1000.000  0.00 !strong:
1:GLU_3:HN         1:SER_4:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak: 
!
#mixing_times
3.000000E+02 
!
#NMR_dihedral
1:LYS_1:CA         1:LYS_1:C          1:ASN_2:N          1:ASN_2:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_2:CA         1:ASN_2:C          1:GLU_3:N          1:GLU_3:CA         178.000 180.000 500.00 500.00 1000.000
1:GLU_3:CA         1:GLU_3:C          1:SER_4:N          1:SER_4:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_4:CA         1:SER_4:C          1:LYS_5:N          1:LYS_5:CA         178.000 180.000 500.00 500.00 1000.000
1:LYS_5:CA         1:LYS_5:C          1:TYR_6:N          1:TYR_6:CA         178.000 180.000 500.00 500.00 1000.000
1:TYR_6:CA         1:TYR_6:C          1:SER_7:N          1:SER_7:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_7:CA         1:SER_7:C          1:ASN_8:N          1:ASN_8:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_8:CA         1:ASN_8:C          1:THR_9:N          1:THR_9:CA         178.000 180.000 500.00 500.00 1000.000
1:THR_9:CA         1:THR_9:C          1:PHE_10:N         1:PHE_10:CA        178.000 180.000 500.00 500.00 1000.000
1:PHE_10:CA        1:PHE_10:C         1:ILE_11:N         1:ILE_11:CA        178.000 180.000 500.00 500.00 1000.000
1:ILE_11:CA        1:ILE_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:ASN_13:N         1:ASN_13:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_13:CA        1:ASN_13:C         1:ALA_14:N         1:ALA_14:CA        178.000 180.000 500.00 500.00 1000.000
1:ALA_14:CA        1:ALA_14:C         1:TYR_15:N         1:TYR_15:CA        178.000 180.000 500.00 500.00 1000.000
1:TYR_15:CA        1:TYR_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:MET_17:N         1:MET_17:CA        178.000 180.000 500.00 500.00 1000.000
1:MET_17:CA        1:MET_17:C         1:SER_18:N         1:SER_18:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_18:CA        1:SER_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:ARG_20:N         1:ARG_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 -13.840   0.613 -10.831
    2    HA   LYS   1           HA       LYS   1 -13.251  -2.301 -11.256
    3    HB2  LYS   1           HB3      LYS   1 -12.893  -1.804 -13.599
    4    HB3  LYS   1           HB2      LYS   1 -14.449  -1.260 -13.009
    5    HG2  LYS   1           HG2      LYS   1 -13.580   1.138 -12.956
    6    HG3  LYS   1           HG3      LYS   1 -12.039   0.575 -13.604
    7    HD2  LYS   1           HD2      LYS   1 -13.235  -0.309 -15.671
    8    HD3  LYS   1           HD3      LYS   1 -14.764   0.239 -15.001
    9    HE2  LYS   1           HE3      LYS   1 -14.112   1.900 -16.603
   10    HE3  LYS   1           HE2      LYS   1 -13.910   2.648 -15.021
   11    HZ2  LYS   1           HZ2      LYS   1 -11.746   1.477 -16.690
   12    HZ3  LYS   1           HZ3      LYS   1 -12.056   3.072 -16.507
   13    H    ASN   2           H        ASN   2 -11.393  -3.138 -10.737
   14    HA   ASN   2           HA       ASN   2  -9.200  -3.464 -10.041
   15    HB2  ASN   2           HB2      ASN   2  -9.037  -3.433 -12.516
   16    HB3  ASN   2           HB3      ASN   2  -8.638  -1.732 -12.499
   17   HD21  ASN   2          HD22      ASN   2  -6.446  -1.228 -12.215
   18   HD22  ASN   2          HD21      ASN   2  -5.149  -2.481 -11.877
   19    H    GLU   3           H        GLU   3  -9.634  -2.353  -8.041
   20    HA   GLU   3           HA       GLU   3  -8.479   0.388  -7.642
   21    HB2  GLU   3           HB3      GLU   3  -9.915  -1.562  -5.728
   22    HB3  GLU   3           HB2      GLU   3  -9.274  -0.002  -5.293
   23    HG2  GLU   3           HG3      GLU   3 -10.770   1.171  -6.926
   24    HG3  GLU   3           HG2      GLU   3 -11.417  -0.369  -7.474
   25    HE2  GLU   3           HE2      GLU   3 -12.633  -1.522  -6.191
   26    H    SER   4           H        SER   4  -6.427   0.627  -7.246
   27    HA   SER   4           HA       SER   4  -4.629  -1.616  -6.305
   28    HB2  SER   4           HB2      SER   4  -3.950   1.252  -7.205
   29    HB3  SER   4           HB3      SER   4  -2.765   0.052  -6.683
   30    HG   SER   4           HG       SER   4  -3.540  -1.338  -8.309
   31    H    LYS   5           H1       LYS   5  -4.005  -1.857  -4.178
   32    HA   LYS   5           HA       LYS   5  -4.362   0.353  -2.183
   33    HB2  LYS   5           HB3      LYS   5  -5.242  -2.598  -1.919
   34    HB3  LYS   5           HB2      LYS   5  -4.916  -1.499  -0.606
   35    HG2  LYS   5           HG3      LYS   5  -7.111  -1.156  -2.738
   36    HG3  LYS   5           HG2      LYS   5  -7.373  -1.770  -1.121
   37    HD2  LYS   5           HD3      LYS   5  -6.513   1.107  -1.830
   38    HD3  LYS   5           HD2      LYS   5  -8.134   0.578  -1.415
   39    HE2  LYS   5           HE2      LYS   5  -7.349  -0.094   0.908
   40    HE3  LYS   5           HE3      LYS   5  -5.714   0.455   0.512
   41    HZ2  LYS   5           HZ2      LYS   5  -6.900   2.150   1.668
   42    HZ3  LYS   5           HZ3      LYS   5  -6.583   2.673   0.152
   43    H    TYR   6           H        TYR   6  -2.432   0.694  -2.048
   44    HA   TYR   6           HA       TYR   6  -0.335  -1.239  -1.132
   45    HB2  TYR   6           HB3      TYR   6   0.328   0.348  -3.695
   46    HB3  TYR   6           HB2      TYR   6   1.478  -0.541  -2.737
   47    HD1  TYR   6           HD1      TYR   6   1.381  -3.097  -2.629
   48    HD2  TYR   6           HD2      TYR   6  -1.144  -0.844  -5.285
   49    HE1  TYR   6           HE1      TYR   6   0.919  -5.131  -3.926
   50    HE2  TYR   6           HE2      TYR   6  -1.599  -2.885  -6.574
   51    HH   TYR   6           HH       TYR   6  -0.140  -6.011  -5.670
   52    H    SER   7           H        SER   7  -1.446   0.505   0.340
   53    HA   SER   7           HA       SER   7  -0.919   1.809   2.172
   54    HB2  SER   7           HB3      SER   7   1.356   2.303   2.904
   55    HB3  SER   7           HB2      SER   7   1.203   0.606   2.475
   56    HG   SER   7           HG       SER   7   3.084   1.574   1.663
   57    H    ASN   8           H        ASN   8  -2.253   3.012   0.423
   58    HA   ASN   8           HA       ASN   8  -2.825   4.883  -0.741
   59    HB2  ASN   8           HB2      ASN   8  -2.864   5.225   1.827
   60    HB3  ASN   8           HB3      ASN   8  -1.474   6.282   1.634
   61   HD21  ASN   8          HD22      ASN   8  -4.694   5.672   0.385
   62   HD22  ASN   8          HD21      ASN   8  -5.230   7.433   0.206
   63    H    THR   9           H        THR   9  -0.860   3.835  -1.781
   64    HA   THR   9           HA       THR   9   0.375   4.063  -3.739
   65    HB   THR   9           HB       THR   9  -0.852   6.862  -3.783
   66    HG1  THR   9           HG1      THR   9  -1.638   4.435  -5.004
   67   HG21  THR   9          HG21      THR   9   0.288   5.217  -6.123
   68   HG22  THR   9          HG22      THR   9   0.934   6.782  -5.527
   69   HG23  THR   9          HG23      THR   9  -0.678   6.716  -6.279
   70    H    PHE  10           H        PHE  10   1.655   4.124  -1.480
   71    HA   PHE  10           HA       PHE  10   4.227   5.548  -2.205
   72    HB2  PHE  10           HB3      PHE  10   3.093   4.655   0.488
   73    HB3  PHE  10           HB2      PHE  10   4.608   5.513   0.306
   74    HD1  PHE  10           HD2      PHE  10   3.987   7.853  -1.450
   75    HD2  PHE  10           HD1      PHE  10   1.743   6.181   1.821
   76    HE1  PHE  10           HE2      PHE  10   2.837   9.998  -1.123
   77    HE2  PHE  10           HE1      PHE  10   0.595   8.324   2.120
   78    HZ   PHE  10           HZ       PHE  10   1.133  10.238   0.650
   79    H    ILE  11           H        ILE  11   3.466   2.977  -2.791
   80    HA   ILE  11           HA       ILE  11   3.686   0.540  -2.426
   81    HB   ILE  11           HB       ILE  11   5.814   2.199  -3.726
   82   HG12  ILE  11          HG13      ILE  11   4.782   1.394  -5.820
   83   HG13  ILE  11          HG12      ILE  11   3.676   0.337  -4.943
   84   HG21  ILE  11          HG21      ILE  11   5.825  -0.843  -4.088
   85   HG22  ILE  11          HG22      ILE  11   6.728   0.336  -5.070
   86   HG23  ILE  11          HG23      ILE  11   7.117   0.148  -3.363
   87   HD11  ILE  11          HD11      ILE  11   3.654   3.435  -4.890
   88   HD12  ILE  11          HD12      ILE  11   2.664   2.422  -5.967
   89   HD13  ILE  11          HD13      ILE  11   2.393   2.359  -4.217
   90    H    ASN  12           H        ASN  12   5.354  -1.072  -2.212
   91    HA   ASN  12           HA       ASN  12   6.355  -2.672  -0.841
   92    HB2  ASN  12           HB3      ASN  12   7.521  -0.355   0.836
   93    HB3  ASN  12           HB2      ASN  12   7.952  -2.034   1.010
   94   HD21  ASN  12          HD22      ASN  12   8.225   0.704  -1.157
   95   HD22  ASN  12          HD21      ASN  12   9.671   0.033  -2.066
   96    H    ASN  13           H        ASN  13   3.812  -2.235  -0.490
   97    HA   ASN  13           HA       ASN  13   3.041  -2.411   2.236
   98    HB2  ASN  13           HB3      ASN  13   1.687  -1.368   0.462
   99    HB3  ASN  13           HB2      ASN  13   1.408  -2.921  -0.292
  100   HD21  ASN  13          HD21      ASN  13  -0.381  -4.049   0.437
  101   HD22  ASN  13          HD22      ASN  13  -1.396  -3.548   1.880
  102    H    ALA  14           H        ALA  14   3.757  -4.202   3.363
  103    HA   ALA  14           HA       ALA  14   2.647  -6.625   3.347
  104    HB1  ALA  14           HB1      ALA  14   5.244  -7.031   1.698
  105    HB2  ALA  14           HB2      ALA  14   3.587  -7.400   1.160
  106    HB3  ALA  14           HB3      ALA  14   4.320  -8.351   2.456
  107    H    TYR  15           H        TYR  15   3.046  -5.372   5.457
  108    HA   TYR  15           HA       TYR  15   3.892  -5.099   7.467
  109    HB2  TYR  15           HB2      TYR  15   3.154  -7.414   7.291
  110    HB3  TYR  15           HB3      TYR  15   4.819  -7.981   7.077
  111    HD1  TYR  15           HD3      TYR  15   2.436  -6.322   9.475
  112    HD2  TYR  15           HD2      TYR  15   6.305  -8.165   9.073
  113    HE1  TYR  15           HE3      TYR  15   2.659  -6.403  11.920
  114    HE2  TYR  15           HE2      TYR  15   6.515  -8.239  11.520
  115    HH   TYR  15           HH       TYR  15   3.926  -7.004  13.640
  116    H    ASN  16           H        ASN  16   5.093  -3.659   6.206
  117    HA   ASN  16           HA       ASN  16   8.123  -3.855   6.577
  118    HB2  ASN  16           HB3      ASN  16   6.831  -3.346   4.261
  119    HB3  ASN  16           HB2      ASN  16   6.705  -1.726   4.872
  120   HD21  ASN  16          HD22      ASN  16   9.135  -4.284   4.308
  121   HD22  ASN  16          HD21      ASN  16  10.519  -3.124   4.038
  122    H    MET  17           H        MET  17   6.456  -3.376   8.574
  123    HA   MET  17           HA       MET  17   6.667  -2.508  10.791
  124    HB2  MET  17           HB2      MET  17   9.111  -2.638  10.435
  125    HB3  MET  17           HB3      MET  17   9.092  -1.075   9.657
  126    HG2  MET  17           HG2      MET  17   9.946  -0.975  12.024
  127    HG3  MET  17           HG3      MET  17   8.488   0.016  11.869
  128    HE1  MET  17           HE1      MET  17   8.024  -1.482  15.485
  129    HE2  MET  17           HE2      MET  17   8.014   0.002  14.486
  130    HE3  MET  17           HE3      MET  17   9.536  -0.916  14.715
  131    H    SER  18           H        SER  18   4.716  -1.741   9.611
  132    HA   SER  18           HA       SER  18   2.851  -0.226   9.928
  133    HB2  SER  18           HB2      SER  18   4.747   1.645  11.446
  134    HB3  SER  18           HB3      SER  18   3.025   1.916  11.178
  135    HG   SER  18           HG       SER  18   3.467   0.893  13.143
  136    H    ILE  19           H        ILE  19   3.538  -0.544   7.662
  137    HA   ILE  19           HA       ILE  19   4.349   1.966   6.215
  138    HB   ILE  19           HB       ILE  19   5.310  -0.136   5.543
  139   HG12  ILE  19          HG13      ILE  19   4.948   0.001   3.036
  140   HG13  ILE  19          HG12      ILE  19   3.629   1.118   3.305
  141   HG21  ILE  19          HG21      ILE  19   4.178  -1.933   4.320
  142   HG22  ILE  19          HG22      ILE  19   3.392  -1.747   5.889
  143   HG23  ILE  19          HG23      ILE  19   2.605  -1.113   4.424
  144   HD11  ILE  19          HD11      ILE  19   5.249   2.795   4.280
  145   HD12  ILE  19          HD12      ILE  19   6.574   1.606   4.131
  146   HD13  ILE  19          HD13      ILE  19   5.782   2.253   2.674
  147    H    ARG  20           H        ARG  20   2.860   3.464   6.343
  148    HA   ARG  20           HA       ARG  20  -0.033   2.911   5.439
  149    HB2  ARG  20           HB3      ARG  20   0.993   5.018   7.458
  150    HB3  ARG  20           HB2      ARG  20  -0.593   5.043   6.731
  151    HG2  ARG  20           HG2      ARG  20  -0.957   4.162   8.833
  152    HG3  ARG  20           HG3      ARG  20  -1.150   2.795   7.749
  153    HD2  ARG  20           HD3      ARG  20   1.029   1.854   8.434
  154    HD3  ARG  20           HD2      ARG  20   1.492   3.313   9.291
  155   HH11  ARG  20          HH22      ARG  20   0.908   4.383  10.934
  156   HH12  ARG  20          HH21      ARG  20   0.374   4.232  12.683
  157   HH21  ARG  20          HH11      ARG  20  -0.997   1.106  12.229
  158   HH22  ARG  20          HH12      ARG  20  -0.631   2.502  13.362