*HEADER    IMMUNE SYSTEM                           05-SEP-14   2MUA              
*TITLE     SHIFTING THE POLARITY OF SOME CRITICAL RESIDUES IN MALARIAL PEPTIDES  
*TITLE    2 BINDING TO HOST CELLS IS A KEY FACTOR IN BREAKING CONSERVED ANTIGENS 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RING-INFECTED ERYTHROCYTE SURFACE ANTIGEN;                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 180-200;                                      
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
*SOURCE   4 ORGANISM_TAXID: 5837                                                 
*KEYWDS    IMMUNE SYSTEM                                                         
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    G.CIFUENTES, A.BERMUDEZ, R.RODRIGUEZ, M.PATARROYO                     
*REVDAT   1   16-SEP-15 2MUA    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:LEU_16:HD2*   1:LEU_16:HD1*   1:LEU_16:CD2    1:LEU_16:CD1    1:LEU_16:CG    
1:LEU_2:HD2*    1:LEU_2:HD1*    1:LEU_2:CD2     1:LEU_2:CD1     1:LEU_2:CG     
!
#chiral
1:TYR_1:CA         S
1:LEU_2:CA         S
1:ARG_4:CA         S
1:SER_5:CA         S
1:ASP_8:CA         S
1:ILE_9:CA         S
1:ILE_9:CB         S
1:ILE_10:CA        S
1:ILE_10:CB        S
1:LYS_11:CA        S
1:LYS_12:CA        S
1:MET_13:CA        S
1:GLN_14:CA        S
1:THR_15:CA        S
1:THR_15:CB        R
1:LEU_16:CA        S
1:TRP_17:CA        S
1:ASP_18:CA        S
1:GLU_19:CA        S
1:ILE_20:CA        S
1:ILE_20:CB        S
1:MET_21:CA        S
!
#distance
1:TRP_17:O         1:MET_21:HN         1.800  2.500 30.00 30.00 1000.000
1:LEU_16:O         1:ILE_20:HN         1.800  2.500 30.00 30.00 1000.000
1:SER_5:O          1:ILE_9:HN          1.800  2.500 30.00 30.00 1000.000
1:GLY_7:O          1:LYS_11:HN         1.800  2.500 30.00 30.00 1000.000
1:ASP_8:O          1:LYS_12:HN         1.800  2.500 30.00 30.00 1000.000
1:THR_15:O         1:GLU_19:HN         1.800  2.500 30.00 30.00 1000.000
1:LYS_11:O         1:THR_15:HN         1.800  2.500 30.00 30.00 1000.000
1:GLN_14:O         1:ASP_18:HN         1.800  2.500 30.00 30.00 1000.000
1:LYS_12:O         1:LEU_16:HN         1.800  2.500 30.00 30.00 1000.000
1:ILE_10:O         1:GLN_14:HN         1.800  2.500 30.00 30.00 1000.000
1:MET_13:O         1:TRP_17:HN         1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:LEU_2:HN         1:TYR_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_8:HN         1:ASP_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ILE_9:HN         1:ASP_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LYS_11:HN        1:ASP_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:TYR_1:HN         1:TYR_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:THR_15:HN        1:THR_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_16:HN        1:THR_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:TRP_17:HE3       1:ASP_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:TYR_1:HD*        1:TYR_1:HA          2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:               
1:NH2_22:HN1       1:ASP_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:NH2_22:HN2       1:ASP_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:NH2_22:HN2       1:MET_21:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:NH2_22:HN1       1:MET_21:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TRP_17:HD1       1:TRP_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:               
1:TRP_17:HE3       1:GLN_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TRP_17:HE3       1:TRP_17:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:GLY_3:HN         1:LEU_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_11:HN        1:LYS_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:GLY_3:HN         1:GLY_3:HAR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLY_3:HN         1:GLY_3:HAS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_10:HN        1:ILE_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_10:HN        1:ILE_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ILE_10:HN        1:GLY_7:HA*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:ILE_9:HN         1:ILE_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_9:HN         1:GLY_6:HA*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:MET_21:HN        1:MET_21:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:LEU_16:HN        1:MET_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_2:HN         1:LEU_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:SER_5:HN         1:SER_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:GLN_14:HN        1:MET_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_13:HN        1:ILE_10:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:MET_13:HN        1:ILE_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLN_14:HN        1:ILE_10:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:LYS_12:HN        1:ILE_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASP_18:HN        1:ASP_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_13:HN        1:MET_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:SER_5:HN         1:ARG_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_4:HN         1:ARG_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_20:HN        1:TRP_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_20:HN        1:GLU_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_19:HN        1:GLU_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_19:HN        1:LEU_16:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ILE_20:HN        1:ILE_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:MET_21:HN        1:ILE_20:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:GLY_6:HN         1:GLY_6:HA*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_7:HN         1:GLY_7:HA*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_7:HN         1:GLY_6:HA*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_12:HN        1:LYS_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_14:HN        1:GLN_14: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:TRP_17:HN        1:TRP_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:                                                                        
1:ASP_18:HN        1:TRP_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:                      
1:LYS_12:HN        1:LYS_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASP_8:HN         1:GLY_7:HA*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_13:HN        1:LYS_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_10:HN        1:GLY_6:HA*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ASP_18:HN        1:THR_15:HB         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASP_18:HN        1:GLN_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:SER_5:HN         1:SER_5:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_14:HN        1:LYS_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:LEU_16:HN        1:THR_15:HB         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLU_19:HN        1:THR_15:HB         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:THR_15:HN        1:THR_15:HB         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_16:HN        1:LYS_12:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:TRP_17:HN        1:TRP_17:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ASP_18:HN        1:TRP_17:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:GLU_19:HN        1:ASP_18:HBS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TRP_17:HE3       1:TRP_17:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TRP_17:HD1       1:TRP_17:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_1:HD*        1:TYR_1:HB*         1.800  5.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_1:HE*        1:TYR_1:HB*         3.500  8.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TYR_1:HN         1:TYR_1:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_2:HN         1:TYR_1:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:                                   
1:MET_13:HN        1:MET_13:HGS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASP_18:HN        1:ASP_18:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_4:HH1*       1:ARG_4:HD*         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASP_18:HN        1:ASP_18:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_19:HN        1:ASP_18:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:GLU_19:HN        1:GLU_19:HGS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:GLU_19:HN        1:GLU_19:HGR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU_19:HN        1:GLU_19:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_13:HN        1:MET_13:HGR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_14:HN        1:GLN_14:HGS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_14:HN        1:GLN_14:HGR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLN_14:HN        1:GLN_14:HBS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:GLN_14:HN        1:GLN_14:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_13:HN        1:MET_13:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_20:HN        1:GLU_19:HBS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:GLU_19:HN        1:GLU_19:HBS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak: 
1:THR_15:HN        1:GLN_14:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:THR_15:HN        1:GLN_14:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_13:HN        1:LYS_12:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_12:HN        1:LYS_12:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_20:HN        1:GLU_19:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_1:HN         1:ACE_1B:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_9:HN         1:ILE_9:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_10:HN        1:ILE_9:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:         
1:LYS_11:HN        1:LYS_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_4:HN         1:ARG_4:HB2         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TRP_17:HN        1:LEU_16:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ASP_18:HN        1:LEU_16:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ILE_20:HN        1:ILE_20:HG1R       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:MET_21:HN        1:MET_21:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_21:HN        1:MET_21:HGR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:MET_21:HN        1:MET_21:HGS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ARG_4:HN         1:ARG_4:HG*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ILE_9:HN         1:ILE_9:HG1R        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:LEU_2:HN         1:LEU_2:HB*         1.800  3.800  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:ILE_20:HN        1:ILE_20:HB         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:SER_5:HN         1:ARG_4:HB2         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:MET_21:HN        1:MET_21:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:ILE_10:HN        1:ILE_10:HG1R       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:                   
1:TRP_17:HZ2       1:LEU_16:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:TRP_17:HD1       1:LEU_16:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:               
1:ILE_10:HN        1:ILE_10:HD1*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_10:HN        1:ILE_10:HG2*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_10:HN        1:ILE_9:HG2*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_9:HN         1:ILE_9:HD1*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:ILE_9:HN         1:ILE_9:HG2*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:         
1:LEU_16:HN        1:LEU_16:HDS*       3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:LEU_16:HN        1:LEU_16:HDR*       3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:ILE_20:HN        1:ILE_20:HD1*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ILE_20:HN        1:ILE_20:HG2*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_21:HN        1:ILE_20:HG2*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_20:HN        1:ILE_20:HG1S       1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:THR_15:HN        1:THR_15:HG2*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:LEU_16:HN        1:THR_15:HG2*       3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ILE_9:HN         1:ILE_9:HG1S        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:     
1:ILE_10:HN        1:ILE_10:HG1S       2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:              
1:LEU_2:HN         1:LEU_2:HDS*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:      
1:LEU_2:HN         1:LEU_2:HDR*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TRP_17:HE1       1:TRP_17:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TRP_17:HE1       1:LEU_16:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:TRP_17:HE1       1:TRP_17:HD1        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TRP_17:HE1       1:TRP_17:HZ2        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:MET_21:HN        1:NH2_22:HN2        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_21:HN        1:NH2_22:HN1        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_20:HN        1:NH2_22:HN2        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:ILE_20:HN        1:NH2_22:HN1        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLN_14:HE21      1:GLN_14:HE22       1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_1:HD*        1:TYR_1:HE*         1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:NH2_22:HN1       1:NH2_22:HN2        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_4:HH1*       1:ARG_4:HH2*        2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:              
1:TRP_17:HZ2       1:TRP_17:HZ3        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:           
1:TRP_17:HE3       1:TRP_17:HZ3        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TRP_17:HE3       1:TRP_17:HD1        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:             
1:TRP_17:HN        1:TRP_17:HD1        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASP_18:HN        1:TRP_17:HD1        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TRP_17:HN        1:TRP_17:HE3        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:ASP_18:HN        1:TRP_17:HE3        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:ARG_4:HN         1:GLY_3:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:LEU_2:HN         1:GLY_3:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:LYS_12:HN        1:LYS_11:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_9:HN         1:ILE_10:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASP_8:HN         1:ILE_10:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak: 
1:ASP_8:HN         1:ILE_9:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:GLY_7:HN         1:ASP_8:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:                        
1:GLY_7:HN         1:ILE_9:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:MET_13:HN        1:LYS_12:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_14:HN        1:THR_15:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TRP_17:HN        1:LEU_16:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:ASP_18:HN        1:LEU_16:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASP_18:HN        1:GLU_19:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:SER_5:HN         1:ARG_4:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ILE_20:HN        1:GLU_19:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:               
1:GLY_6:HN         1:SER_5:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:GLN_14:HN        1:MET_13:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TRP_17:HN        1:ASP_18:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:ASP_18:HN        1:ILE_20:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:TRP_17:HN        1:GLU_19:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:MET_13:HN        1:LYS_11:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:THR_15:HB        1:THR_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASP_18:HBS       1:ASP_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:TRP_17:HB*       1:TRP_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:       
1:TRP_17:HB*       1:GLN_14:HA         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:ASP_18:HBS       1:THR_15:HB         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASP_18:HBR       1:THR_15:HB         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:ASP_18:HBR       1:ASP_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_1:HB*        1:TYR_1:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LYS_11:HB*       1:ASP_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:               
1:GLN_14:HBR       1:LYS_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:         
1:GLN_14:HBS       1:LYS_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:MET_13:HB*       1:ILE_10:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ILE_9:HB         1:GLY_6:HA*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak: 
1:ILE_10:HB        1:GLY_7:HA*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:       
1:THR_15:HG2*      1:THR_15:HB         1.800  3.800  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:ASP_18:HBR       1:ASP_18:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_15:HN        1:LYS_12:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:  
1:TRP_17:HN        1:GLN_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LYS_11:HN        1:GLY_7:HA*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:   
1:THR_15:HN        1:LYS_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:TRP_17:HN        1:MET_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:GLU_19:HN        1:THR_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ILE_20:HN        1:LEU_16:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LEU_16:HN        1:GLN_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:LYS_11:HN        1:ILE_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_15:HN        1:GLN_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:TRP_17:HN        1:LEU_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLU_19:HN        1:ASP_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:GLY_6:HN         1:SER_5:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
!
#mixing_times
4.000000E+02 
!
#NMR_dihedral
1:TYR_1:CA         1:TYR_1:C          1:LEU_2:N          1:LEU_2:CA         178.000 180.000 500.00 500.00 1000.000
1:LEU_2:CA         1:LEU_2:C          1:GLY_3:N          1:GLY_3:CA         178.000 180.000 500.00 500.00 1000.000
1:GLY_3:CA         1:GLY_3:C          1:ARG_4:N          1:ARG_4:CA         178.000 180.000 500.00 500.00 1000.000
1:ARG_4:CA         1:ARG_4:C          1:SER_5:N          1:SER_5:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_5:CA         1:SER_5:C          1:GLY_6:N          1:GLY_6:CA         178.000 180.000 500.00 500.00 1000.000
1:GLY_6:CA         1:GLY_6:C          1:GLY_7:N          1:GLY_7:CA         178.000 180.000 500.00 500.00 1000.000
1:GLY_7:CA         1:GLY_7:C          1:ASP_8:N          1:ASP_8:CA         178.000 180.000 500.00 500.00 1000.000
1:ASP_8:CA         1:ASP_8:C          1:ILE_9:N          1:ILE_9:CA         178.000 180.000 500.00 500.00 1000.000
1:ILE_9:CA         1:ILE_9:C          1:ILE_10:N         1:ILE_10:CA        178.000 180.000 500.00 500.00 1000.000
1:ILE_10:CA        1:ILE_10:C         1:LYS_11:N         1:LYS_11:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_11:CA        1:LYS_11:C         1:LYS_12:N         1:LYS_12:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_12:CA        1:LYS_12:C         1:MET_13:N         1:MET_13:CA        178.000 180.000 500.00 500.00 1000.000
1:MET_13:CA        1:MET_13:C         1:GLN_14:N         1:GLN_14:CA        178.000 180.000 500.00 500.00 1000.000
1:GLN_14:CA        1:GLN_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: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:TRP_17:N         1:TRP_17:CA        178.000 180.000 500.00 500.00 1000.000
1:TRP_17:CA        1:TRP_17:C         1:ASP_18:N         1:ASP_18:CA        178.000 180.000 500.00 500.00 1000.000
1:ASP_18:CA        1:ASP_18:C         1:GLU_19:N         1:GLU_19:CA        178.000 180.000 500.00 500.00 1000.000
1:GLU_19:CA        1:GLU_19:C         1:ILE_20:N         1:ILE_20:CA        178.000 180.000 500.00 500.00 1000.000
1:ILE_20:CA        1:ILE_20:C         1:MET_21:N         1:MET_21:CA        178.000 180.000 500.00 500.00 1000.000
!
#3J_dihedral
1:GLN_14:HN        1:GLN_14:N         1:GLN_14:CA        1:GLN_14:HA         5.50  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:ASP_18:HN        1:ASP_18:N         1:ASP_18:CA        1:ASP_18:HA         4.95  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:ILE_10:HN        1:ILE_10:N         1:ILE_10:CA        1:ILE_10:HA         6.05  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:LEU_16:HN        1:LEU_16:N         1:LEU_16:CA        1:LEU_16:HA         6.05  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500

  Entry H atom name         Submitted Coord H atom name
    1    H1   TYR   1           H        TYR   1 -11.993   2.347  -1.885
    2    HA   TYR   1           HA       TYR   1 -15.020   2.474  -1.605
    3    HB2  TYR   1           HB2      TYR   1 -13.246   2.317  -4.113
    4    HB3  TYR   1           HB3      TYR   1 -14.986   2.256  -4.146
    5    HD1  TYR   1           HD1      TYR   1 -16.387   4.255  -3.398
    6    HD2  TYR   1           HD2      TYR   1 -12.107   4.507  -3.793
    7    HE1  TYR   1           HE1      TYR   1 -16.526   6.706  -3.446
    8    HE2  TYR   1           HE2      TYR   1 -12.263   6.957  -3.839
    9    HH   TYR   1           HH       TYR   1 -13.604   8.725  -3.763
   10    H    LEU   2           H        LEU   2 -16.026   0.689  -1.134
   11    HA   LEU   2           HA       LEU   2 -16.799  -1.482  -1.030
   12    HB2  LEU   2           HB3      LEU   2 -16.661  -1.279  -3.581
   13    HB3  LEU   2           HB2      LEU   2 -15.188  -2.204  -3.537
   14    HG   LEU   2           HG       LEU   2 -17.117  -3.520  -4.205
   15   HD11  LEU   2          HD11      LEU   2 -16.208  -4.598  -1.469
   16   HD12  LEU   2          HD12      LEU   2 -16.871  -5.531  -2.829
   17   HD13  LEU   2          HD13      LEU   2 -15.289  -4.742  -2.988
   18   HD21  LEU   2          HD21      LEU   2 -18.409  -3.101  -1.438
   19   HD22  LEU   2          HD22      LEU   2 -18.937  -2.328  -2.954
   20   HD23  LEU   2          HD23      LEU   2 -19.039  -4.091  -2.774
   21    H    GLY   3           H        GLY   3 -15.911  -1.853   0.851
   22    HA2  GLY   3           HA2      GLY   3 -14.504  -3.099   2.597
   23    HA3  GLY   3           HA3      GLY   3 -14.094  -4.077   1.221
   24    H    ARG   4           H        ARG   4 -13.396  -0.708   2.201
   25    HA   ARG   4           HA       ARG   4 -11.460   0.578   2.135
   26    HB2  ARG   4           HB2      ARG   4  -9.725  -0.042   3.686
   27    HB3  ARG   4           HB3      ARG   4 -11.327  -0.306   4.332
   28    HG2  ARG   4           HG2      ARG   4 -11.105  -2.778   4.046
   29    HG3  ARG   4           HG3      ARG   4  -9.553  -2.574   3.239
   30    HD2  ARG   4           HD2      ARG   4  -8.645  -1.467   5.377
   31    HD3  ARG   4           HD3      ARG   4 -10.176  -1.844   6.183
   32   HH11  ARG   4          HH12      ARG   4  -7.672  -1.973   7.169
   33   HH12  ARG   4          HH11      ARG   4  -6.685  -3.312   7.943
   34   HH21  ARG   4          HH22      ARG   4  -8.232  -5.804   6.138
   35   HH22  ARG   4          HH21      ARG   4  -6.982  -5.334   7.397
   36    H    SER   5           H        SER   5 -11.498   0.117  -0.247
   37    HA   SER   5           HA       SER   5  -9.133  -1.266  -1.344
   38    HB2  SER   5           HB2      SER   5 -11.197  -1.219  -2.734
   39    HB3  SER   5           HB3      SER   5 -11.008   0.522  -2.988
   40    HG   SER   5           HG       SER   5  -8.949   0.064  -3.868
   41    H    GLY   6           H        GLY   6 -10.027   2.236  -1.317
   42    HA2  GLY   6           HA3      GLY   6  -7.591   3.351  -2.339
   43    HA3  GLY   6           HA2      GLY   6  -8.692   4.196  -1.274
   44    H    GLY   7           H        GLY   7  -8.406   2.910   1.148
   45    HA2  GLY   7           HA2      GLY   7  -5.983   4.100   2.279
   46    HA3  GLY   7           HA3      GLY   7  -7.065   3.005   3.117
   47    H    ASP   8           H        ASP   8  -6.803   0.641   1.702
   48    HA   ASP   8           HA       ASP   8  -4.273  -0.397   2.690
   49    HB2  ASP   8           HB2      ASP   8  -6.373  -1.759   0.901
   50    HB3  ASP   8           HB3      ASP   8  -4.936  -2.575   1.486
   51    HD2  ASP   8           HD2      ASP   8  -7.487  -3.651   3.655
   52    H    ILE   9           H        ILE   9  -5.238   0.534  -0.651
   53    HA   ILE   9           HA       ILE   9  -2.915  -0.624  -1.938
   54    HB   ILE   9           HB       ILE   9  -4.998   1.437  -2.757
   55   HG12  ILE   9          HG11      ILE   9  -5.502  -1.107  -2.764
   56   HG13  ILE   9          HG12      ILE   9  -5.900  -0.155  -4.145
   57   HG21  ILE   9          HG21      ILE   9  -3.062   2.368  -3.916
   58   HG22  ILE   9          HG22      ILE   9  -2.613   0.780  -4.573
   59   HG23  ILE   9          HG23      ILE   9  -4.122   1.576  -5.093
   60   HD11  ILE   9          HD11      ILE   9  -3.414  -2.005  -3.906
   61   HD12  ILE   9          HD12      ILE   9  -4.940  -2.423  -4.720
   62   HD13  ILE   9          HD13      ILE   9  -3.906  -1.145  -5.391
   63    H    ILE  10           H        ILE  10  -3.323   2.834  -1.055
   64    HA   ILE  10           HA       ILE  10  -0.640   3.562  -1.395
   65    HB   ILE  10           HB       ILE  10  -2.768   4.706   0.489
   66   HG12  ILE  10          HG12      ILE  10  -2.342   6.754  -1.163
   67   HG13  ILE  10          HG11      ILE  10  -1.490   5.610  -2.178
   68   HG21  ILE  10          HG21      ILE  10  -0.670   5.265   1.653
   69   HG22  ILE  10          HG22      ILE  10   0.035   5.921   0.152
   70   HG23  ILE  10          HG23      ILE  10  -1.369   6.714   0.923
   71   HD11  ILE  10          HD11      ILE  10  -3.831   6.001  -2.924
   72   HD12  ILE  10          HD12      ILE  10  -4.469   5.489  -1.350
   73   HD13  ILE  10          HD13      ILE  10  -3.684   4.303  -2.434
   74    H    LYS  11           H        LYS  11  -1.901   1.934   1.513
   75    HA   LYS  11           HA       LYS  11   0.531   2.067   3.073
   76    HB2  LYS  11           HB3      LYS  11  -1.786   0.059   3.202
   77    HB3  LYS  11           HB2      LYS  11  -0.462  -0.001   4.334
   78    HG2  LYS  11           HG3      LYS  11  -2.083   2.604   4.052
   79    HG3  LYS  11           HG2      LYS  11  -2.728   1.232   4.917
   80    HD2  LYS  11           HD3      LYS  11  -1.786   2.667   6.543
   81    HD3  LYS  11           HD2      LYS  11  -0.797   1.215   6.502
   82    HE2  LYS  11           HE3      LYS  11   0.998   2.433   5.222
   83    HE3  LYS  11           HE2      LYS  11  -0.026   3.875   5.105
   84    HZ2  LYS  11           HZ2      LYS  11   1.009   2.662   7.609
   85    HZ3  LYS  11           HZ3      LYS  11   1.579   4.016   6.892
   86    H    LYS  12           H        LYS  12  -0.589  -0.446   0.785
   87    HA   LYS  12           HA       LYS  12   1.814  -2.089   1.176
   88    HB2  LYS  12           HB2      LYS  12  -0.475  -2.295  -0.883
   89    HB3  LYS  12           HB3      LYS  12   0.981  -3.237  -1.076
   90    HG2  LYS  12           HG3      LYS  12  -0.415  -4.738  -0.035
   91    HG3  LYS  12           HG2      LYS  12   0.674  -4.241   1.246
   92    HD2  LYS  12           HD2      LYS  12  -1.146  -2.666   2.118
   93    HD3  LYS  12           HD3      LYS  12  -2.220  -3.216   0.838
   94    HE2  LYS  12           HE2      LYS  12  -1.021  -5.051   3.025
   95    HE3  LYS  12           HE3      LYS  12  -2.597  -4.271   3.129
   96    HZ2  LYS  12           HZ2      LYS  12  -2.766  -6.531   2.349
   97    HZ3  LYS  12           HZ3      LYS  12  -1.799  -6.240   1.063
   98    H    MET  13           H        MET  13   0.995   0.409  -1.218
   99    HA   MET  13           HA       MET  13   3.323  -0.007  -2.902
  100    HB2  MET  13           HB2      MET  13   1.698   2.580  -2.506
  101    HB3  MET  13           HB3      MET  13   3.031   2.412  -3.637
  102    HG2  MET  13           HG3      MET  13   1.764   0.391  -4.681
  103    HG3  MET  13           HG2      MET  13   0.332   0.968  -3.818
  104    HE1  MET  13           HE1      MET  13   0.643   0.774  -7.069
  105    HE2  MET  13           HE2      MET  13  -0.865   1.271  -6.241
  106    HE3  MET  13           HE3      MET  13  -0.182   2.288  -7.542
  107    H    GLN  14           H        GLN  14   2.824   2.242  -0.194
  108    HA   GLN  14           HA       GLN  14   5.325   3.419   0.149
  109    HB2  GLN  14           HB3      GLN  14   3.108   2.596   2.076
  110    HB3  GLN  14           HB2      GLN  14   4.608   3.031   2.790
  111    HG2  GLN  14           HG2      GLN  14   2.977   4.810   0.865
  112    HG3  GLN  14           HG3      GLN  14   2.964   4.924   2.613
  113   HE21  GLN  14          HE21      GLN  14   3.716   6.920   0.582
  114   HE22  GLN  14          HE22      GLN  14   5.394   7.475   1.077
  115    H    THR  15           H        THR  15   4.443   0.345   1.733
  116    HA   THR  15           HA       THR  15   7.269  -0.171   2.500
  117    HB   THR  15           HB       THR  15   5.616  -0.793   3.995
  118    HG1  THR  15           HG1      THR  15   6.420  -2.832   4.487
  119   HG21  THR  15          HG21      THR  15   3.790  -1.700   2.459
  120   HG22  THR  15          HG22      THR  15   4.831  -3.087   2.061
  121   HG23  THR  15          HG23      THR  15   4.212  -2.886   3.728
  122    H    LEU  16           H        LEU  16   5.464  -1.171  -0.352
  123    HA   LEU  16           HA       LEU  16   6.950  -3.389  -1.258
  124    HB2  LEU  16           HB2      LEU  16   5.391  -1.193  -2.589
  125    HB3  LEU  16           HB3      LEU  16   6.615  -1.783  -3.632
  126    HG   LEU  16           HG       LEU  16   4.630  -3.674  -2.215
  127   HD11  LEU  16          HD11      LEU  16   3.338  -2.132  -3.663
  128   HD12  LEU  16          HD12      LEU  16   3.365  -3.747  -4.384
  129   HD13  LEU  16          HD13      LEU  16   4.408  -2.463  -5.048
  130   HD21  LEU  16          HD21      LEU  16   6.716  -4.835  -3.041
  131   HD22  LEU  16          HD22      LEU  16   5.299  -5.332  -3.982
  132   HD23  LEU  16          HD23      LEU  16   6.459  -4.168  -4.669
  133    H    TRP  17           H        TRP  17   7.608  -0.004  -1.933
  134    HA   TRP  17           HA       TRP  17  10.388  -0.433  -2.789
  135    HB2  TRP  17           HB3      TRP  17  10.106   2.405  -2.348
  136    HB3  TRP  17           HB2      TRP  17  10.289   1.527  -3.816
  137    HD1  TRP  17           HD1      TRP  17   7.661   0.470  -4.722
  138    HE1  TRP  17           HE1      TRP  17   5.483   1.946  -5.222
  139    HE3  TRP  17           HE3      TRP  17   8.537   3.753  -1.161
  140    HZ2  TRP  17           HZ2      TRP  17   4.466   4.275  -3.991
  141    HZ3  TRP  17           HZ3      TRP  17   6.890   5.587  -0.686
  142    HH2  TRP  17           HH2      TRP  17   4.870   5.822  -2.081
  143    H    ASP  18           H        ASP  18   8.941   0.553   0.289
  144    HA   ASP  18           HA       ASP  18  11.309   1.586   1.531
  145    HB2  ASP  18           HB3      ASP  18   9.116   1.803   2.667
  146    HB3  ASP  18           HB2      ASP  18   9.227   0.099   3.151
  147    HD2  ASP  18           HD2      ASP  18  11.444   3.015   4.886
  148    H    GLU  19           H        GLU  19  10.052  -1.727   1.730
  149    HA   GLU  19           HA       GLU  19  12.344  -2.953   3.010
  150    HB2  GLU  19           HB3      GLU  19   9.879  -4.150   1.605
  151    HB3  GLU  19           HB2      GLU  19  11.131  -5.125   2.325
  152    HG2  GLU  19           HG3      GLU  19  10.746  -3.834   4.548
  153    HG3  GLU  19           HG2      GLU  19   9.279  -3.196   3.863
  154    HE2  GLU  19           HE2      GLU  19   7.758  -4.567   3.128
  155    H    ILE  20           H        ILE  20  11.503  -2.830  -0.470
  156    HA   ILE  20           HA       ILE  20  13.596  -4.727  -1.224
  157    HB   ILE  20           HB       ILE  20  11.816  -2.938  -2.933
  158   HG12  ILE  20          HG12      ILE  20  11.805  -6.014  -2.568
  159   HG13  ILE  20          HG11      ILE  20  10.758  -4.929  -1.676
  160   HG21  ILE  20          HG21      ILE  20  13.924  -3.306  -4.213
  161   HG22  ILE  20          HG22      ILE  20  12.599  -4.206  -4.947
  162   HG23  ILE  20          HG23      ILE  20  13.808  -5.065  -3.951
  163   HD11  ILE  20          HD11      ILE  20   9.705  -4.134  -3.868
  164   HD12  ILE  20          HD12      ILE  20  10.649  -5.385  -4.716
  165   HD13  ILE  20          HD13      ILE  20   9.452  -5.853  -3.491
  166    H    MET  21           H        MET  21  13.385  -1.164  -1.710
  167    HA   MET  21           HA       MET  21  16.311  -1.047  -2.271
  168    HB2  MET  21           HB3      MET  21  14.001   0.889  -2.888
  169    HB3  MET  21           HB2      MET  21  15.669   1.390  -2.893
  170    HG2  MET  21           HG2      MET  21  16.225  -0.349  -4.653
  171    HG3  MET  21           HG3      MET  21  14.515  -0.834  -4.683
  172    HE1  MET  21           HE1      MET  21  14.902   1.238  -8.041
  173    HE2  MET  21           HE2      MET  21  16.120   0.160  -7.296
  174    HE3  MET  21           HE3      MET  21  14.393  -0.317  -7.318