*HEADER    CELL INVASION                           08-SEP-14   2MUE              
*TITLE     STRUCTURE IMMUNOGENICITY AND PROTECTIVITY RELATIONSHIP FOR THE 1585   
*TITLE    2 MALARIAL PEPTIDE AND ITS SUBSTITUTION ANALOGUES                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MEROZOITE SURFACE PROTEIN 1;                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: 1585 MALARIAL PEPTIDE (UNP RESIDUES 1282-1301);            
*COMPND   5 SYNONYM: MEROZOITE SURFACE ANTIGENS, PMMSA, P195;                    
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1                                                             
*KEYWDS    MALARIA, IMMUNOGENICITY, CELL INVASION                                
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    F.ESPEJO, M.CUBILLOS, L.SALAZAR, F.GUZMAN, M.URQUIZA, M.OCAMPO,       
*AUTHOR   2 Y.SILVA, R.RODRIGUEZ, E.LIOY, M.PATARROYO                            
*REVDAT   1   08-OCT-14 2MUE    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:VAL_11:HG2*   1:VAL_11:HG1*   1:VAL_11:CG2    1:VAL_11:CG1    1:VAL_11:CB    
1:VAL_2:HG1*    1:VAL_2:HG2*    1:VAL_2:CG1     1:VAL_2:CG2     1:VAL_2:CB     
1:LEU_8:HD1*    1:LEU_8:HD2*    1:LEU_8:CD1     1:LEU_8:CD2     1:LEU_8:CG     
!
#chiral
1:GLU_1:CA         S
1:VAL_2:CA         S
1:LEU_3:CA         S
1:TYR_4:CA         S
1:LEU_5:CA         S
1:LYS_6:CA         S
1:PRO_7:CA         S
1:LEU_8:CA         S
1:ALA_9:CA         S
1:VAL_11:CA        S
1:TYR_12:CA        S
1:ARG_13:CA        S
1:SER_14:CA        S
1:LEU_15:CA        S
1:LYS_16:CA        S
1:LYS_17:CA        S
1:GLN_18:CA        S
1:LEU_19:CA        S
1:GLU_20:CA        S
!
#distance
1:GLU_1:O          1:LEU_5:HN          1.800  2.500 100.00 100.00 1000.000
1:TYR_4:O          1:LEU_8:HN          1.800  2.500 100.00 100.00 1000.000
1:LEU_5:O          1:ALA_9:HN          1.800  2.500 100.00 100.00 1000.000
1:LYS_6:O          1:GLY_10:HN         1.800  2.500 100.00 100.00 1000.000
1:PRO_7:O          1:VAL_11:HN         1.800  2.500 100.00 100.00 1000.000
1:GLY_10:O         1:SER_14:HN         1.800  2.500 100.00 100.00 1000.000
1:ARG_13:O         1:LYS_17:HN         1.800  2.500 100.00 100.00 1000.000
1:SER_14:O         1:GLN_18:HN         1.800  2.500 100.00 100.00 1000.000
1:LYS_16:O         1:GLU_20:HN         1.800  2.500 100.00 100.00 1000.000
!
#NOE_distance
1:GLU_1:HN         1:GLU_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_19:HN        1:LEU_19:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:TYR_12:HN        1:TYR_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_15:HN        1:SER_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_15:HN        1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLY_10:HN        1:ALA_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:ALA_9:HN         1:ALA_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:ALA_9:HN         1:LEU_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:GLY_10:HN        1:LEU_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_15:HN        1:SER_14:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_2:HN         1:GLU_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_2:HN         1:VAL_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_3:HN         1:VAL_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:SER_14:HN        1:SER_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_3:HN         1:LEU_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HN         1:TYR_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong          
1:TYR_4:HN         1:LEU_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:LEU_5:HN         1:TYR_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_5:HN         1:LEU_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_6:HN         1:LEU_5:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:LYS_6:HN         1:LYS_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_8:HN         1:LEU_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_8:HN         1:PRO_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLY_10:HN        1:GLY_10:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong                  
1:TYR_12:HN        1:VAL_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_16:HN        1:LYS_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:ARG_13:HN        1:ARG_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_12:HN        1:ALA_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:ALA_9:HN         1:LYS_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLY_10:HN        1:PRO_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:ALA_9:HN         1:PRO_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_11:HN        1:LEU_8:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_17:HN        1:SER_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_5:HN         1:LEU_3:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_11:HN        1:ALA_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_17:HN        1:LYS_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:SER_14:HN        1:ARG_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:VAL_11:HN        1:GLY_10:HA*        1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong         
1:LEU_5:HN         1:VAL_2:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HN         1:VAL_2:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_17:HN        1:LYS_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium       
1:VAL_11:HN        1:VAL_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:SER_14:HN        1:VAL_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLU_20:HN        1:LYS_16:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_6:HN         1:PRO_7:HDS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_6:HN         1:PRO_7:HDR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_8:HN         1:PRO_7:HDR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:ARG_13:HN        1:TYR_12:HA         1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_19:HD*       1:LEU_19:HA         1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_19:HN        1:GLN_18:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLU_20:HGS       1:GLU_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium                
1:LEU_8:HN         1:PRO_7:HDS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:PRO_7:HDR        1:LYS_6:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak       
1:PRO_7:HDS        1:LYS_6:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:PRO_7:HDS        1:PRO_7:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:PRO_7:HDR        1:PRO_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:ALA_9:HN         1:ALA_9:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:ALA_9:HB*        1:ALA_9:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLU_20:HN        1:GLU_20:HGS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_3:HN         1:VAL_2:HB          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak       
1:GLN_18:HGS       1:GLN_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:GLN_18:HGR       1:GLN_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLN_18:HB*       1:GLN_18:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong          
1:GLN_18:HN        1:GLN_18:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong          
1:GLN_18:HN        1:GLN_18:HGR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:GLN_18:HN        1:GLN_18:HGS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:LYS_16:HN        1:ARG_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_12:HN        1:TYR_12:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLY_10:HN        1:TYR_12:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HN         1:TYR_4:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_5:HN         1:TYR_4:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_5:HN         1:TYR_4:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HN         1:TYR_4:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak       
1:ARG_13:HH1*      1:ARG_13:HD*        2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:TYR_12:HD*       1:TYR_12:HB*        1.800  5.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HD*        1:TYR_4:HBR         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HD*        1:TYR_4:HBS         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HE*        1:TYR_4:HBR         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:TYR_12:HE*       1:TYR_12:HB*        2.800  6.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_16:HN        1:LEU_15:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:SER_14:HN        1:LEU_15:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_17:HN        1:LEU_15:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_11:HN        1:TYR_12:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:LYS_17:HN        1:LYS_16:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:VAL_11:HN        1:GLY_10:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_8:HN         1:ALA_9:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLN_18:HN        1:LEU_19:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:SER_14:HN        1:ARG_13:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLU_20:HN        1:LEU_19:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_5:HN         1:LYS_6:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:TYR_4:HN         1:LEU_3:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HN         1:LYS_6:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HN         1:GLU_1:HG*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLU_1:HN         1:GLU_1:HG*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:TYR_12:HN        1:VAL_11:HB         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:VAL_11:HN        1:VAL_11:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_17:HN        1:GLN_18:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_2:HN         1:VAL_2:HB          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLN_18:HN        1:LYS_17:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_17:HN        1:LYS_17:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:VAL_2:HN         1:GLU_1:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLY_10:HN        1:ARG_13:HBS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_19:HN        1:LYS_17:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak          
1:ALA_9:HN         1:LEU_8:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium                  
1:LEU_5:HN         1:LEU_5:HG          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:TYR_4:HN         1:LEU_3:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_8:HN         1:ALA_9:HB*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_11:HN        1:ALA_9:HB*         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLY_10:HN        1:ALA_9:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:GLU_20:HN        1:LEU_19:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak                
1:TYR_4:HN         1:LEU_3:HG          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_3:HN         1:LEU_3:HG          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:LEU_3:HN         1:LEU_3:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:ALA_9:HB*        1:LYS_6:HA          3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak          
1:TYR_12:HN        1:VAL_11:HGS*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:TYR_12:HN        1:VAL_11:HGR*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLY_10:HN        1:VAL_11:HGS*       3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak                            
1:LYS_17:HN        1:LEU_15:HD*        3.500  7.400  5.000 30.00 30.00 1000.000  0.00 !weak         
1:ARG_13:HN        1:ARG_13:HD*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak          
1:LEU_19:HN        1:LEU_19:HD*        1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong          
1:LEU_15:HN        1:LEU_15:HD*        1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong          
1:GLU_1:HN         1:GLU_1:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong          
1:GLU_1:HN         1:GLU_1:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_2:HN         1:VAL_2:HGR*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_2:HN         1:VAL_2:HGS*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium       
1:LEU_3:HN         1:LEU_3:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LEU_5:HN         1:LEU_5:HD*         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_5:HN         1:LEU_5:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_6:HN         1:LYS_6:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_6:HN         1:LYS_6:HD*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_6:HN         1:LYS_6:HG*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:TYR_4:HBR        1:TYR_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:TYR_4:HBS        1:TYR_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLU_20:HN        1:GLU_20:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:GLU_20:HN        1:GLU_20:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_15:HN        1:LEU_15:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:ARG_13:HN        1:ARG_13:HG*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_16:HN        1:LYS_16:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_16:HN        1:LYS_16:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
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:LYS_17:HN        1:LYS_17:HDS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong                  
1:LYS_17:HN        1:LYS_17:HGR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_17:HN        1:LYS_17:HGS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_16:HN        1:LYS_16:HGS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_16:HN        1:LYS_16:HGR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak                    
1:VAL_11:HN        1:VAL_11:HGR*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_11:HN        1:VAL_11:HGS*       2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_8:HN         1:LEU_8:HDR*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:LYS_17:HN        1:GLN_18:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:TYR_12:HE*       1:TYR_12:HD*        1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HE*        1:TYR_4:HD*         1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:SER_14:HBR       1:SER_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:SER_14:HBS       1:SER_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:SER_14:HBR       1:SER_14:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:TYR_12:HB*       1:ALA_9:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:TYR_12:HB*       1:TYR_12:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:PRO_7:HBR        1:PRO_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:PRO_7:HBS        1:PRO_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_17:HB*       1:LYS_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_6:HB*        1:LYS_6:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLU_20:HN        1:LYS_17:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak          
1:VAL_11:HN        1:TYR_12:HB*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HD*        1:TYR_4:HA          1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HD*        1:LEU_5:HA          3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HD*        1:LEU_8:HA          3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_12:HD*       1:TYR_12:HA         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:ARG_13:HH1*      1:ARG_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLN_18:HE21      1:GLU_20:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:GLN_18:HE21      1:GLN_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_12:HE*       1:TYR_12:HA         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong                  
1:TYR_12:HD*       1:ARG_13:HA         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:GLN_18:HE21      1:GLU_20:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:ARG_13:HH1*      1:ARG_13:HBS        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:ARG_13:HH1*      1:ARG_13:HBR        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium                           
1:TYR_12:HD*       1:LEU_8:HB*         2.800  6.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:TYR_12:HD*       1:ARG_13:HG*        3.500  8.000  5.000 30.00 30.00 1000.000  0.00 !weak                    
1:ARG_13:HH1*      1:ARG_13:HG*        2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium                  
1:LEU_15:HN        1:LEU_15:HG         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong                  
1:TYR_12:HD*       1:ALA_9:HB*         3.500  8.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:TYR_4:HE*        1:LEU_3:HBS         3.500  7.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:LEU_8:HN         1:LEU_8:HDS*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak                                                            
1:LYS_17:HN        1:LYS_16:HGS        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak         
1:VAL_2:HN         1:GLU_1:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:TYR_12:HD*       1:TYR_12:HN         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong                  
1:GLN_18:HE22      1:GLU_20:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:ARG_13:HH2*      1:ARG_13:HH1*       1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLN_18:HE22      1:GLN_18:HE21       1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:TYR_4:HD*        1:TYR_4:HN          1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_17:HE*       1:LYS_17:HA         1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong         
1:ARG_13:HD*       1:ARG_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:PRO_7:HGS        1:PRO_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:PRO_7:HGR        1:PRO_7:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_6:HG*        1:LYS_6:HA          1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong         
1:LEU_5:HB*        1:LEU_5:HA          1.800  3.500  2.500 30.00 30.00 1000.000  0.00 !strong         
1:LEU_5:HG         1:LEU_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_3:HG         1:LEU_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LEU_19:HG        1:LEU_19:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium       
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_3:HBR        1:LEU_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LEU_15:HG        1:LEU_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_17:HGS       1:LYS_17:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:LEU_19:HB*       1:LEU_19:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong        
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_3:HD*        1:LEU_3:HA          1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLU_20:HN        1:GLU_20:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:LEU_3:HN         1:LEU_3:HD*         1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLU_20:HGR       1:GLU_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLU_20:HB*       1:GLU_20:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLU_1:HG*        1:GLU_1:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:GLU_1:HBS        1:GLU_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:GLU_1:HBR        1:GLU_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:VAL_2:HB         1:VAL_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:VAL_2:HGR*       1:VAL_2:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_2:HGS*       1:VAL_2:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:ARG_13:HBR       1:ARG_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong        
1:ARG_13:HBS       1:ARG_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:ARG_13:HG*       1:ARG_13:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_16:HBR       1:LYS_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:LYS_16:HBS       1:LYS_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_16:HD*       1:LYS_16:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:LYS_16:HGR       1:LYS_16:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak        
1:LYS_16:HGS       1:LYS_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_11:HB        1:VAL_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:VAL_11:HGR*      1:VAL_11:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium        
1:VAL_11:HGS*      1:VAL_11:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:PRO_7:HDR        1:PRO_7:HDS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:PRO_7:HBR        1:PRO_7:HDS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium          
1:PRO_7:HGS        1:PRO_7:HDS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:PRO_7:HGR        1:PRO_7:HDS         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium         
1:PRO_7:HBS        1:PRO_7:HDS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak       
1:PRO_7:HBS        1:PRO_7:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong         
1:GLY_10:HN        1:VAL_11:HGR*       3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LYS_16:HN        1:LEU_15:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LYS_6:HN         1:TYR_4:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:TYR_12:HN        1:GLY_10:HA*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium
1:ARG_13:HN        1:VAL_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LEU_15:HN        1:ARG_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:GLU_20:HN        1:GLN_18:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:GLY_10:HN        1:ARG_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:ARG_13:HN        1:ALA_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:SER_14:HN        1:GLY_10:HA*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LEU_15:HN        1:VAL_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LYS_6:HN         1:LEU_8:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:VAL_11:HN        1:ALA_9:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:GLY_10:HN        1:LEU_8:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:TYR_12:HN        1:GLY_10:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium
1:SER_14:HN        1:TYR_12:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LYS_16:HN        1:SER_14:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LEU_19:HN        1:LYS_17:HN         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:TYR_12:HN        1:ALA_9:HN          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:VAL_11:HB        1:LEU_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong
1:ARG_13:HBS       1:GLY_10:HA*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium
1:ARG_13:HBR       1:GLY_10:HA*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium
1:LEU_15:HB*       1:TYR_12:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium
1:LYS_17:HB*       1:SER_14:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:LEU_19:HB*       1:LYS_16:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak
1:GLU_20:HB*       1:LYS_17:HA         3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak
!
#mixing_times
3.000000E+02 
!
#NMR_dihedral
1:GLU_1:CA         1:GLU_1:C          1:VAL_2:N          1:VAL_2:CA         178.000 180.000 500.00 500.00 1000.000
1:VAL_2:CA         1:VAL_2:C          1:LEU_3:N          1:LEU_3:CA         178.000 180.000 500.00 500.00 1000.000
1:LEU_3:CA         1:LEU_3:C          1:TYR_4:N          1:TYR_4:CA         178.000 180.000 500.00 500.00 1000.000
1:TYR_4:CA         1:TYR_4:C          1:LEU_5:N          1:LEU_5:CA         178.000 180.000 500.00 500.00 1000.000
1:LEU_5:CA         1:LEU_5:C          1:LYS_6:N          1:LYS_6:CA         178.000 180.000 500.00 500.00 1000.000
1:LYS_6:CA         1:LYS_6:C          1:PRO_7:N          1:PRO_7:CA         178.000 180.000 500.00 500.00 1000.000
1:PRO_7:CA         1:PRO_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:ALA_9:N          1:ALA_9:CA         178.000 180.000 500.00 500.00 1000.000
1:ALA_9:CA         1:ALA_9:C          1:GLY_10:N         1:GLY_10:CA        178.000 180.000 500.00 500.00 1000.000
1:GLY_10:CA        1:GLY_10:C         1:VAL_11:N         1:VAL_11:CA        178.000 180.000 500.00 500.00 1000.000
1:VAL_11:CA        1:VAL_11:C         1:TYR_12:N         1:TYR_12:CA        178.000 180.000 500.00 500.00 1000.000
1:TYR_12:CA        1:TYR_12:C         1:ARG_13:N         1:ARG_13:CA        178.000 180.000 500.00 500.00 1000.000
1:ARG_13:CA        1:ARG_13:C         1:SER_14:N         1:SER_14:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_14:CA        1:SER_14:C         1:LEU_15:N         1:LEU_15:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_15:CA        1:LEU_15:C         1:LYS_16:N         1:LYS_16:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_16:CA        1:LYS_16:C         1:LYS_17:N         1:LYS_17:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_17:CA        1:LYS_17:C         1:GLN_18:N         1:GLN_18:CA        178.000 180.000 500.00 500.00 1000.000
1:GLN_18:CA        1:GLN_18:C         1:LEU_19:N         1:LEU_19:CA        178.000 180.000 500.00 500.00 1000.000
1:LEU_19:CA        1:LEU_19:C         1:GLU_20:N         1:GLU_20:CA        178.000 180.000 500.00 500.00 1000.000
!
#3J_dihedral
1:GLU_1:HN         1:GLU_1:N          1:GLU_1:CA         1:GLU_1:HA          5.70  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500 
1:LEU_3:HN         1:LEU_3:N          1:LEU_3:CA         1:LEU_3:HA          5.70  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:LYS_6:HN         1:LYS_6:N          1:LYS_6:CA         1:LYS_6:HA          5.70  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:ALA_9:HN         1:ALA_9:N          1:ALA_9:CA         1:ALA_9:HA          4.83  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:VAL_11:HN        1:VAL_11:N         1:VAL_11:CA        1:VAL_11:HA         5.26  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:TYR_12:HN        1:TYR_12:N         1:TYR_12:CA        1:TYR_12:HA         5.26  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:ARG_13:HN        1:ARG_13:N         1:ARG_13:CA        1:ARG_13:HA         3.95  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:SER_14:HN        1:SER_14:N         1:SER_14:CA        1:SER_14:HA         6.14  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:LYS_16:HN        1:LYS_16:N         1:LYS_16:CA        1:LYS_16:HA         5.70  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500            
1:LYS_17:HN        1:LYS_17:N         1:LYS_17:CA        1:LYS_17:HA         4.80  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500            
1:GLN_18:HN        1:GLN_18:N         1:GLN_18:CA        1:GLN_18:HA         5.70  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500 
1:LEU_19:HN        1:LEU_19:N         1:LEU_19:CA        1:LEU_19:HA         5.70  1.00 30.00 30.00 1000.000 -100.0  -40.0 !A=6.700, B=-1.300, C=1.500
1:GLU_20:HN        1:GLU_20:N         1:GLU_20:CA        1:GLU_20:HA         4.83  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   GLU   1           H        GLU   1 -12.013   2.004  -4.373
    2    HA   GLU   1           HA       GLU   1  -9.764   0.790  -3.120
    3    HB2  GLU   1           HB3      GLU   1 -10.164   2.261  -1.335
    4    HB3  GLU   1           HB2      GLU   1 -10.829   3.167  -2.669
    5    HG2  GLU   1           HG3      GLU   1 -12.462   1.664  -0.529
    6    HG3  GLU   1           HG2      GLU   1 -12.143   3.380  -0.590
    7    HE2  GLU   1           HE2      GLU   1 -14.396   4.115  -3.141
    8    H    VAL   2           H        VAL   2 -13.061  -0.418  -2.872
    9    HA   VAL   2           HA       VAL   2 -14.085  -2.025  -1.586
   10    HB   VAL   2           HB       VAL   2 -11.546  -3.473  -1.993
   11   HG11  VAL   2          HG11      VAL   2 -14.487  -4.406  -1.948
   12   HG12  VAL   2          HG12      VAL   2 -13.079  -5.466  -2.246
   13   HG13  VAL   2          HG13      VAL   2 -13.299  -4.701  -0.656
   14   HG21  VAL   2          HG21      VAL   2 -13.778  -3.048  -4.085
   15   HG22  VAL   2          HG22      VAL   2 -12.451  -4.230  -4.243
   16   HG23  VAL   2          HG23      VAL   2 -12.092  -2.502  -4.217
   17    H    LEU   3           H        LEU   3 -14.052  -0.530   0.561
   18    HA   LEU   3           HA       LEU   3 -13.626  -0.039   2.612
   19    HB2  LEU   3           HB2      LEU   3 -14.254  -2.731   2.442
   20    HB3  LEU   3           HB3      LEU   3 -12.879  -2.804   3.537
   21    HG   LEU   3           HG       LEU   3 -15.370  -1.017   3.838
   22   HD11  LEU   3          HD21      LEU   3 -14.739  -3.678   5.285
   23   HD12  LEU   3          HD22      LEU   3 -15.974  -3.436   4.025
   24   HD13  LEU   3          HD23      LEU   3 -16.150  -2.635   5.597
   25   HD21  LEU   3          HD11      LEU   3 -13.218  -1.615   5.986
   26   HD22  LEU   3          HD12      LEU   3 -14.680  -0.627   6.213
   27   HD23  LEU   3          HD13      LEU   3 -13.402  -0.072   5.116
   28    H    TYR   4           H        TYR   4 -10.847  -2.199   2.085
   29    HA   TYR   4           HA       TYR   4  -8.993  -0.053   2.514
   30    HB2  TYR   4           HB3      TYR   4  -7.841  -0.775   4.637
   31    HB3  TYR   4           HB2      TYR   4  -9.491  -0.420   5.049
   32    HD1  TYR   4           HD2      TYR   4  -7.069  -3.261   4.611
   33    HD2  TYR   4           HD3      TYR   4 -11.008  -2.099   5.853
   34    HE1  TYR   4           HE2      TYR   4  -7.372  -5.446   5.689
   35    HE2  TYR   4           HE3      TYR   4 -11.317  -4.297   6.925
   36    HH   TYR   4           HH       TYR   4 -10.405  -6.273   7.375
   37    H    LEU   5           H        LEU   5  -9.500  -2.149   0.582
   38    HA   LEU   5           HA       LEU   5  -7.066  -3.769   0.550
   39    HB2  LEU   5           HB3      LEU   5  -8.983  -3.274  -1.743
   40    HB3  LEU   5           HB2      LEU   5  -7.499  -4.181  -1.956
   41    HG   LEU   5           HG       LEU   5  -9.674  -4.910   0.063
   42   HD11  LEU   5          HD21      LEU   5  -8.989  -6.292  -2.635
   43   HD12  LEU   5          HD22      LEU   5 -10.385  -5.229  -2.391
   44   HD13  LEU   5          HD23      LEU   5 -10.289  -6.764  -1.513
   45   HD21  LEU   5          HD11      LEU   5  -7.533  -5.864   0.868
   46   HD22  LEU   5          HD12      LEU   5  -8.516  -7.173   0.213
   47   HD23  LEU   5          HD13      LEU   5  -7.162  -6.523  -0.745
   48    H    LYS   6           H        LYS   6  -7.832  -1.194  -1.794
   49    HA   LYS   6           HA       LYS   6  -5.115  -0.548  -2.362
   50    HB2  LYS   6           HB2      LYS   6  -7.560   1.280  -2.727
   51    HB3  LYS   6           HB3      LYS   6  -5.946   1.697  -3.280
   52    HG2  LYS   6           HG2      LYS   6  -5.878  -0.353  -4.736
   53    HG3  LYS   6           HG3      LYS   6  -7.498  -0.805  -4.196
   54    HD2  LYS   6           HD2      LYS   6  -8.436   1.327  -5.121
   55    HD3  LYS   6           HD3      LYS   6  -6.823   1.843  -5.624
   56    HE2  LYS   6           HE3      LYS   6  -6.655  -0.131  -7.198
   57    HE3  LYS   6           HE2      LYS   6  -8.247  -0.700  -6.679
   58    HZ1  LYS   6           HZ1      LYS   6  -7.681   1.888  -8.016
   59    HZ2  LYS   6           HZ2      LYS   6  -8.348   0.571  -8.718
   60    HA   PRO   7           HA       PRO   7  -5.247   3.214   0.990
   61    HB2  PRO   7           HB3      PRO   7  -6.885   1.620   2.999
   62    HB3  PRO   7           HB2      PRO   7  -6.561   3.378   2.952
   63    HG2  PRO   7           HG3      PRO   7  -8.796   2.417   1.859
   64    HG3  PRO   7           HG2      PRO   7  -7.949   3.664   0.965
   65    HD2  PRO   7           HD3      PRO   7  -8.096   0.681   0.388
   66    HD3  PRO   7           HD2      PRO   7  -7.916   2.080  -0.733
   67    H    LEU   8           H        LEU   8  -5.299  -0.142   2.371
   68    HA   LEU   8           HA       LEU   8  -2.783   0.318   3.883
   69    HB2  LEU   8           HB2      LEU   8  -4.113  -2.388   3.363
   70    HB3  LEU   8           HB3      LEU   8  -2.697  -2.130   4.360
   71    HG   LEU   8           HG       LEU   8  -5.543  -1.170   4.949
   72   HD11  LEU   8          HD11      LEU   8  -4.963  -3.604   5.419
   73   HD12  LEU   8          HD12      LEU   8  -3.672  -3.073   6.514
   74   HD13  LEU   8          HD13      LEU   8  -5.372  -2.701   6.891
   75   HD21  LEU   8          HD21      LEU   8  -4.699  -0.252   7.138
   76   HD22  LEU   8          HD22      LEU   8  -3.016  -0.518   6.612
   77   HD23  LEU   8          HD23      LEU   8  -4.053   0.658   5.766
   78    H    ALA   9           H        ALA   9  -3.451  -1.214   0.726
   79    HA   ALA   9           HA       ALA   9  -0.758  -2.244   0.343
   80    HB1  ALA   9           HB1      ALA   9  -2.693  -3.188  -0.891
   81    HB2  ALA   9           HB2      ALA   9  -1.442  -2.647  -2.020
   82    HB3  ALA   9           HB3      ALA   9  -2.905  -1.659  -1.786
   83    H    GLY  10           H        GLY  10  -1.771   1.072   0.090
   84    HA2  GLY  10           HA3      GLY  10   0.301   1.814  -2.023
   85    HA3  GLY  10           HA2      GLY  10  -1.018   2.865  -1.466
   86    H    VAL  11           H        VAL  11  -1.031   2.736   1.067
   87    HA   VAL  11           HA       VAL  11   1.015   4.377   2.179
   88    HB   VAL  11           HB       VAL  11  -0.915   2.440   3.687
   89   HG11  VAL  11          HG21      VAL  11   0.746   4.675   4.898
   90   HG12  VAL  11          HG22      VAL  11   0.853   2.916   5.225
   91   HG13  VAL  11          HG23      VAL  11  -0.620   3.796   5.679
   92   HG21  VAL  11          HG11      VAL  11  -1.975   4.342   2.273
   93   HG22  VAL  11          HG12      VAL  11  -2.309   4.446   4.012
   94   HG23  VAL  11          HG13      VAL  11  -1.077   5.510   3.260
   95    H    TYR  12           H        TYR  12   0.700   0.909   2.533
   96    HA   TYR  12           HA       TYR  12   3.176   0.439   4.040
   97    HB2  TYR  12           HB3      TYR  12   1.196  -1.121   4.100
   98    HB3  TYR  12           HB2      TYR  12   1.551  -1.638   2.469
   99    HD1  TYR  12           HD3      TYR  12   2.891  -1.554   5.990
  100    HD2  TYR  12           HD2      TYR  12   3.310  -3.316   2.088
  101    HE1  TYR  12           HE3      TYR  12   4.491  -3.178   6.892
  102    HE2  TYR  12           HE2      TYR  12   4.906  -4.941   2.999
  103    HH   TYR  12           HH       TYR  12   5.825  -4.909   6.448
  104    H    ARG  13           H        ARG  13   2.435   0.098   0.547
  105    HA   ARG  13           HA       ARG  13   4.956  -0.882  -0.361
  106    HB2  ARG  13           HB3      ARG  13   2.799  -0.889  -1.577
  107    HB3  ARG  13           HB2      ARG  13   2.875   0.841  -1.847
  108    HG2  ARG  13           HG3      ARG  13   4.873   0.566  -3.324
  109    HG3  ARG  13           HG2      ARG  13   5.073  -1.095  -2.776
  110    HD2  ARG  13           HD2      ARG  13   2.736  -1.619  -3.853
  111    HD3  ARG  13           HD3      ARG  13   2.820  -0.021  -4.576
  112   HH11  ARG  13          HH11      ARG  13   4.302  -3.125  -3.465
  113   HH12  ARG  13          HH12      ARG  13   5.332  -4.324  -4.394
  114   HH21  ARG  13          HH21      ARG  13   5.570  -2.271  -7.166
  115   HH22  ARG  13          HH22      ARG  13   5.987  -3.872  -6.373
  116    H    SER  14           H        SER  14   3.897   2.454  -0.926
  117    HA   SER  14           HA       SER  14   6.344   3.656  -1.566
  118    HB2  SER  14           HB2      SER  14   4.096   4.962  -0.023
  119    HB3  SER  14           HB3      SER  14   5.357   5.962  -0.761
  120    HG   SER  14           HG       SER  14   3.623   4.136  -2.087
  121    H    LEU  15           H        LEU  15   5.130   3.688   1.790
  122    HA   LEU  15           HA       LEU  15   7.453   4.535   3.149
  123    HB2  LEU  15           HB3      LEU  15   5.482   2.412   4.148
  124    HB3  LEU  15           HB2      LEU  15   6.744   3.061   5.169
  125    HG   LEU  15           HG       LEU  15   4.570   4.817   3.886
  126   HD11  LEU  15          HD11      LEU  15   3.576   3.175   5.512
  127   HD12  LEU  15          HD12      LEU  15   4.708   3.718   6.772
  128   HD13  LEU  15          HD13      LEU  15   3.480   4.835   6.127
  129   HD21  LEU  15          HD21      LEU  15   5.284   6.547   5.563
  130   HD22  LEU  15          HD22      LEU  15   6.600   5.486   6.125
  131   HD23  LEU  15          HD23      LEU  15   6.616   6.142   4.469
  132    H    LYS  16           H        LYS  16   6.915   1.008   2.531
  133    HA   LYS  16           HA       LYS  16   9.657   0.281   3.238
  134    HB2  LYS  16           HB3      LYS  16   7.804  -1.304   3.532
  135    HB3  LYS  16           HB2      LYS  16   7.603  -1.385   1.786
  136    HG2  LYS  16           HG2      LYS  16   8.679  -3.346   2.663
  137    HG3  LYS  16           HG3      LYS  16   9.847  -2.557   1.636
  138    HD2  LYS  16           HD3      LYS  16   9.857  -2.152   4.698
  139    HD3  LYS  16           HD2      LYS  16  10.523  -3.603   3.967
  140    HE2  LYS  16           HE3      LYS  16  12.155  -2.236   2.606
  141    HE3  LYS  16           HE2      LYS  16  11.542  -0.752   3.343
  142    HZ1  LYS  16           HZ1      LYS  16  13.478  -1.517   4.480
  143    HZ2  LYS  16           HZ2      LYS  16  12.202  -1.581   5.500
  144    H    LYS  17           H        LYS  17   8.799   2.124   0.775
  145    HA   LYS  17           HA       LYS  17   9.890   3.117  -1.010
  146    HB2  LYS  17           HB3      LYS  17  12.288   1.330  -0.656
  147    HB3  LYS  17           HB2      LYS  17  12.138   2.787  -1.649
  148    HG2  LYS  17           HG3      LYS  17  12.230   2.565   1.407
  149    HG3  LYS  17           HG2      LYS  17  13.431   3.316   0.376
  150    HD2  LYS  17           HD3      LYS  17  10.573   4.360   0.918
  151    HD3  LYS  17           HD2      LYS  17  12.044   4.941   1.692
  152    HE2  LYS  17           HE2      LYS  17  12.940   5.750  -0.544
  153    HE3  LYS  17           HE3      LYS  17  11.462   5.190  -1.339
  154    HZ1  LYS  17           HZ1      LYS  17  11.608   7.248   0.791
  155    HZ2  LYS  17           HZ2      LYS  17  11.379   7.530  -0.802
  156    H    GLN  18           H        GLN  18   8.051   2.287  -1.831
  157    HA   GLN  18           HA       GLN  18   6.690   0.843  -3.106
  158    HB2  GLN  18           HB2      GLN  18   6.965   1.296  -5.209
  159    HB3  GLN  18           HB3      GLN  18   8.330   2.234  -4.705
  160    HG2  GLN  18           HG3      GLN  18   8.293  -0.514  -6.044
  161    HG3  GLN  18           HG2      GLN  18   8.807   1.027  -6.702
  162   HE21  GLN  18          HE22      GLN  18   9.773  -1.643  -4.732
  163   HE22  GLN  18          HE21      GLN  18  11.370  -0.972  -4.266
  164    H    LEU  19           H        LEU  19   7.957  -0.524  -1.085
  165    HA   LEU  19           HA       LEU  19   8.436  -2.492  -0.129
  166    HB2  LEU  19           HB3      LEU  19   6.253  -2.643  -0.021
  167    HB3  LEU  19           HB2      LEU  19   5.991  -2.985  -1.719
  168    HG   LEU  19           HG       LEU  19   6.908  -5.341  -1.354
  169   HD11  LEU  19          HD11      LEU  19   6.921  -4.544   1.637
  170   HD12  LEU  19          HD12      LEU  19   8.356  -4.926   0.658
  171   HD13  LEU  19          HD13      LEU  19   7.164  -6.193   1.002
  172   HD21  LEU  19          HD21      LEU  19   4.457  -4.870  -1.311
  173   HD22  LEU  19          HD22      LEU  19   4.872  -6.178  -0.183
  174   HD23  LEU  19          HD23      LEU  19   4.526  -4.542   0.435
  175    H    GLU  20           H        GLU  20  10.396  -2.012  -1.234
  176    HA   GLU  20           HA       GLU  20  11.670  -3.537  -3.182
  177    HB2  GLU  20           HB3      GLU  20  13.041  -3.086  -0.447
  178    HB3  GLU  20           HB2      GLU  20  13.855  -3.435  -1.963
  179    HG2  GLU  20           HG3      GLU  20  13.052  -1.178  -2.892
  180    HG3  GLU  20           HG2      GLU  20  12.289  -0.879  -1.330
  181    HE2  GLU  20           HE2      GLU  20  15.186  -1.354  -2.977