*HEADER    CELL INVASION                           04-SEP-14   2MU7              
*TITLE     SHORTENING AND MODIFYING THE 1513 MSP-1 PEPTIDE'S ALPHA-HELICAL REGION
*TITLE    2 INDUCES PROTECTION AGAINST MALARIA                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 1513 MSP-1 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                                                 
*KEYWDS    MSP-1 PROTEIN, CELL INVASION                                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    F.ESPEJO, A.BERMUDEZ, E.TORRES, M.URQUIZA, R.RODRIGUEZ, Y.LOPEZ,      
*AUTHOR   2 M.PATARROYO                                                          
*REVDAT   1   12-NOV-14 2MU7    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
!
#chiral
1:TYR_2:CA         S
1:SER_3:CA         S
1:LEU_4:CA         S
1:PHE_5:CA         S
1:GLN_6:CA         S
1:LYS+_7:CA        S
1:GLU-_8:CA        S
1:LYS+_9:CA        S
1:MET_10:CA        S
1:VAL_11:CA        S
1:LEU_12:CA        S
1:ASN_13:CA        S
1:GLU-_14:CA       S
1:THR_16:CA        S
1:THR_16:CB        R
1:SER_17:CA        S
1:THR_19:CA        S
1:THR_19:CB        R
1:ALA_20:CA        S
!
#distance
1:TYR_2:O          1:GLN_6:HN          1.800  2.500 30.00 30.00 1000.000
1:GLN_6:O          1:MET_10:HN         1.800  2.500 30.00 30.00 1000.000
1:LYS+_9:O         1:ASN_13:HN         1.800  2.500 30.00 30.00 1000.000
1:MET_10:O         1:GLU-_14:HN        1.800  2.500 30.00 30.00 1000.000
1:VAL_11:O         1:GLY_15:HN         1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:PHE_5:HN         1:PHE_5:HA          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_1:HN         1:GLY_1:HAS         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_2:HN         1:GLY_1:HAS         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:VAL_11:HN        1:VAL_11:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_4:HN         1:SER_3:HA          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:THR_19:HN        1:THR_19:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:SER_3:HN         1:SER_3:HA          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_18:HN        1:GLY_18:HA*        1.800  3.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:SER_3:HN         1:SER_3:HB*         2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_8:HN        1:GLU-_8:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_8:HN        1:GLU-_8:HBR        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_15:HN        1:GLU-_14:HA        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_17:HN        1:ASN_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:SER_17:HN        1:SER_17:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_17:HN        1:THR_16:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_14:HN       1:ASN_13:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_13:HN        1:ASN_13:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLU-_14:HN       1:GLU-_14:HA        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:THR_16:HN        1:THR_16:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_10:HN        1:MET_10:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_4:HN         1:LEU_4:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_4:HN         1:LYS+_7:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_10:HN        1:LYS+_9:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HN         1:LEU_4:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HN        1:LYS+_7:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLY_1:HN         1:GLY_1:HAR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:VAL_11:HN        1:LYS+_9:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:VAL_11:HN        1:GLU-_8:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_2:HN         1:GLY_1:HAR         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_6:HN         1:GLN_6:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_9:HN        1:LYS+_9:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_12:HN        1:LEU_12:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_20:HN        1:ALA_20:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_9:HN        1:GLU-_8:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:THR_16:HN        1:GLY_15:HA*        2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:THR_19:HN        1:GLY_18:HA*        2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_17:HN        1:SER_17:HB*        2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_2:HN         1:TYR_2:HA          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_5:HN         1:TYR_2:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:LYS+_7:HN        1:LEU_4:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_12:HN        1:VAL_11:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HN        1:GLN_6:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_4:HN         1:SER_3:HB*         2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_8:HN        1:LEU_4:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLY_15:HN        1:LEU_12:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLU-_8:HN        1:PHE_5:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:          
1:SER_3:HN         1:TYR_2:HBS         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:SER_3:HN         1:TYR_2:HBR         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:PHE_5:HN         1:PHE_5:HBS         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HN         1:PHE_5:HBR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_6:HN         1:PHE_5:HBR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_2:HN         1:TYR_2:HBR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_2:HN         1:TYR_2:HBS         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_13:HN        1:ASN_13:HBR        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLU-_14:HN       1:ASN_13:HBR        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_13:HN        1:ASN_13:HBS        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_14:HN       1:GLU_14:HB*        1.800  3.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLU-_8:HN        1:GLU-_8:HGS        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_8:HN        1:GLU-_8:HGR        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_14:HN       1:GLU-_14:HGR       3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLU-_14:HN       1:GLU-_14:HGS       2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_6:HN         1:GLN_6:HG*         2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:VAL_11:HN        1:VAL_11:HB         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_6:HN         1:GLN_6:HBR         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LYS+_9:HN        1:MET_10:HB*        2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HN        1:GLN_6:HBR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_10:HN        1:MET_10:HB*        1.800  3.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLU-_8:HN        1:GLU-_8:HBS        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLU-_8:HN        1:LYS+_7:HBS        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_6:HN         1:GLN_6:HBS         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LYS+_9:HN        1:LYS+_9:HBR        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LYS+_7:HN        1:LYS+_7:HBR        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HN        1:LYS+_7:HBS        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_12:HN        1:LEU_12:HBR        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_13:HN        1:LEU_12:HBR        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:LYS+_9:HN        1:LYS+_9:HBS        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:MET_10:HN        1:LYS+_9:HBS        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_12:HN        1:LEU_12:HBS        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_13:HN        1:LEU_12:HBS        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_4:HN         1:LEU_4:HBS         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_4:HN         1:LEU_4:HBR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HN         1:LEU_4:HBR         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HN         1:LEU_4:HBS         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HN        1:LYS_7:HG*         2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:THR_16:HN        1:THR_16:HG*        2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:                
1:LEU_12:HN        1:VAL_11:HGR*       2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:                        
1:TYR_2:HD*        1:TYR_2:HBR         1.800  4.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_2:HD*        1:TYR_2:HBS         1.800  4.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_5:HD*        1:PHE_5:HBS         1.800  4.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_5:HD*        1:PHE_5:HBR         1.800  4.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_5:HN         1:GLN_6:HN          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:MET_10:HN        1:LYS+_9:HN         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_10:HN        1:VAL_11:HN         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LYS+_7:HN        1:GLN_6:HN          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_4:HN         1:SER_3:HN          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LYS+_7:HN        1:GLU-_8:HN         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:THR_16:HN        1:GLY_15:HN         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:THR_16:HN        1:SER_17:HN         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:THR_19:HN        1:GLY_18:HN         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_2:HN         1:SER_3:HN          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:GLU-_14:HN       1:GLY_15:HN         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:SER_17:HN        1:GLY_18:HN         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HD*        1:PHE_5:HE*         1.800  6.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_2:HD*        1:TYR_2:HE*         1.800  6.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:ASN_13:HD21      1:ASN_13:HD22       1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:GLN_6:HE21       1:GLN_6:HE22        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_5:HBS        1:PHE_5:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:SER_3:HB*        1:SER_3:HA          2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HBR        1:PHE_5:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_5:HBR        1:TYR_2:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:TYR_2:HBS        1:TYR_2:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_2:HBR        1:TYR_2:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_13:HBR       1:ASN_13:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ASN_13:HBR       1:MET_10:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLU-_8:HBR       1:PHE_5:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:GLU_14:HB*       1:GLU-_14:HA        2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:MET_10:HB*       1:MET_10:HA         2.700  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_8:HBR       1:GLU-_8:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_6:HBR        1:GLN_6:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLN_6:HBS        1:GLN_6:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:VAL_11:HB        1:VAL_11:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HBS       1:LEU_4:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS+_7:HBS       1:LYS+_7:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LYS+_9:HBS       1:LYS+_9:HA         1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_12:HBR       1:LEU_12:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_4:HBR        1:LEU_4:HA          2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LEU_4:HBS        1:LEU_4:HA          1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_12:HBS       1:LEU_12:HA         2.700  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLU-_8:HGR       1:GLU-_8:HGS        1.800  2.700  2.700 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_12:HN        1:GLU-_8:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
!
#mixing_times
2.000000E+02 
!
#NMR_dihedral
1:GLY_1:CA         1:GLY_1:C          1:TYR_2:N          1:TYR_2:CA         178.000 180.000 50.00 50.00 1000.000
1:TYR_2:CA         1:TYR_2:C          1:SER_3:N          1:SER_3:CA         178.000 180.000 50.00 50.00 1000.000
1:SER_3:CA         1:SER_3:C          1:LEU_4:N          1:LEU_4:CA         178.000 180.000 50.00 50.00 1000.000
1:LEU_4:CA         1:LEU_4:C          1:PHE_5:N          1:PHE_5:CA         178.000 180.000 50.00 50.00 1000.000
1:PHE_5:CA         1:PHE_5:C          1:GLN_6:N          1:GLN_6:CA         178.000 180.000 50.00 50.00 1000.000
1:GLN_6:CA         1:GLN_6:C          1:LYS+_7:N         1:LYS+_7:CA        178.000 180.000 50.00 50.00 1000.000
1:LYS+_7:CA        1:LYS+_7:C         1:GLU-_8:N         1:GLU-_8:CA        178.000 180.000 50.00 50.00 1000.000
1:GLU-_8:CA        1:GLU-_8:C         1:LYS+_9:N         1:LYS+_9:CA        178.000 180.000 50.00 50.00 1000.000
1:LYS+_9:CA        1:LYS+_9:C         1:MET_10:N         1:MET_10:CA        178.000 180.000 50.00 50.00 1000.000
1:MET_10:CA        1:MET_10:C         1:VAL_11:N         1:VAL_11:CA        178.000 180.000 50.00 50.00 1000.000
1:VAL_11:CA        1:VAL_11:C         1:LEU_12:N         1:LEU_12:CA        178.000 180.000 50.00 50.00 1000.000
1:LEU_12:CA        1:LEU_12:C         1:ASN_13:N         1:ASN_13:CA        178.000 180.000 50.00 50.00 1000.000
1:ASN_13:CA        1:ASN_13:C         1:GLU-_14:N        1:GLU-_14:CA       178.000 180.000 50.00 50.00 1000.000
1:GLU-_14:CA       1:GLU-_14:C        1:GLY_15:N         1:GLY_15:CA        178.000 180.000 50.00 50.00 1000.000
1:GLY_15:CA        1:GLY_15:C         1:THR_16:N         1:THR_16:CA        178.000 180.000 50.00 50.00 1000.000
1:THR_16:CA        1:THR_16:C         1:SER_17:N         1:SER_17:CA        178.000 180.000 50.00 50.00 1000.000
1:SER_17:CA        1:SER_17:C         1:GLY_18:N         1:GLY_18:CA        178.000 180.000 50.00 50.00 1000.000
1:GLY_18:CA        1:GLY_18:C         1:THR_19:N         1:THR_19:CA        178.000 180.000 50.00 50.00 1000.000
1:THR_19:CA        1:THR_19:C         1:ALA_20:N         1:ALA_20:CA        178.000 180.000 50.00 50.00 1000.000

  Entry H atom name         Submitted Coord H atom name
    1    H1   GLY   1           H        GLY   1  14.436  -3.275  -1.932
    2    HA2  GLY   1           HA3      GLY   1  14.187  -4.815   0.639
    3    HA3  GLY   1           HA2      GLY   1  14.087  -3.076   0.452
    4    H    TYR   2           H        TYR   2  12.313  -5.399   1.581
    5    HA   TYR   2           HA       TYR   2   9.764  -5.059   0.274
    6    HB2  TYR   2           HB2      TYR   2  10.383  -7.163   1.665
    7    HB3  TYR   2           HB3      TYR   2  10.205  -6.221   3.105
    8    HD1  TYR   2           HD2      TYR   2   8.431  -7.755   0.215
    9    HD2  TYR   2           HD3      TYR   2   7.887  -5.601   3.902
   10    HE1  TYR   2           HE2      TYR   2   6.048  -8.350   0.220
   11    HE2  TYR   2           HE3      TYR   2   5.502  -6.194   3.886
   12    HH   TYR   2           HH       TYR   2   4.102  -8.172   1.270
   13    H    SER   3           H        SER   3  11.126  -2.941   2.745
   14    HA   SER   3           HA       SER   3   8.576  -1.710   3.331
   15    HB2  SER   3           HB2      SER   3   9.294  -2.752   5.516
   16    HB3  SER   3           HB3      SER   3  10.845  -1.909   5.412
   17    HG   SER   3           HG       SER   3   9.656   0.056   5.332
   18    H    LEU   4           H        LEU   4   9.402  -1.168   1.306
   19    HA   LEU   4           HA       LEU   4  10.610   1.475   1.071
   20    HB2  LEU   4           HB3      LEU   4  12.742   0.219   1.382
   21    HB3  LEU   4           HB2      LEU   4  12.193  -0.994   0.432
   22    HG   LEU   4           HG       LEU   4  12.473   0.577  -1.656
   23   HD11  LEU   4          HD21      LEU   4  12.226   2.774  -0.466
   24   HD12  LEU   4          HD22      LEU   4  13.744   2.485   0.420
   25   HD13  LEU   4          HD23      LEU   4  13.762   2.698  -1.350
   26   HD21  LEU   4          HD11      LEU   4  14.989   0.111   0.060
   27   HD22  LEU   4          HD12      LEU   4  14.962   0.457  -1.688
   28   HD23  LEU   4          HD13      LEU   4  14.253  -1.048  -1.073
   29    H    PHE   5           H        PHE   5  10.658  -1.078  -1.420
   30    HA   PHE   5           HA       PHE   5   9.110   0.469  -3.229
   31    HB2  PHE   5           HB2      PHE   5   9.702  -2.595  -3.322
   32    HB3  PHE   5           HB3      PHE   5   9.021  -1.717  -4.616
   33    HD1  PHE   5           HD1      PHE   5  10.379   0.266  -5.699
   34    HD2  PHE   5           HD2      PHE   5  12.146  -2.617  -3.036
   35    HE1  PHE   5           HE1      PHE   5  12.622   0.875  -6.508
   36    HE2  PHE   5           HE2      PHE   5  14.378  -1.988  -3.850
   37    HZ   PHE   5           HZ       PHE   5  14.623  -0.244  -5.584
   38    H    GLN   6           H        GLN   6   8.208  -2.374  -1.105
   39    HA   GLN   6           HA       GLN   6   5.312  -2.102  -1.705
   40    HB2  GLN   6           HB2      GLN   6   7.147  -4.061  -0.670
   41    HB3  GLN   6           HB3      GLN   6   6.290  -3.629   0.697
   42    HG2  GLN   6           HG3      GLN   6   4.959  -4.604  -1.913
   43    HG3  GLN   6           HG2      GLN   6   5.289  -5.611  -0.526
   44   HE21  GLN   6          HE22      GLN   6   4.073  -5.159   1.486
   45   HE22  GLN   6          HE21      GLN   6   2.417  -4.380   1.350
   46    H    LYS   7           H        LYS   7   7.522  -0.415   0.441
   47    HA   LYS   7           HA       LYS   7   5.996  -0.124   2.789
   48    HB2  LYS   7           HB3      LYS   7   8.102   0.488   3.008
   49    HB3  LYS   7           HB2      LYS   7   8.025   1.693   1.736
   50    HG2  LYS   7           HG3      LYS   7   6.618   3.131   3.245
   51    HG3  LYS   7           HG2      LYS   7   6.610   1.840   4.458
   52    HD2  LYS   7           HD3      LYS   7   9.139   2.016   4.645
   53    HD3  LYS   7           HD2      LYS   7   9.136   3.307   3.439
   54    HE2  LYS   7           HE2      LYS   7   7.702   4.742   4.977
   55    HE3  LYS   7           HE3      LYS   7   7.703   3.446   6.184
   56    HZ2  LYS   7           HZ2      LYS   7  10.098   4.877   5.171
   57    HZ3  LYS   7           HZ3      LYS   7   9.384   5.109   6.623
   58    H    GLU   8           H        GLU   8   6.173   2.042  -0.158
   59    HA   GLU   8           HA       GLU   8   3.934   3.768   0.495
   60    HB2  GLU   8           HB3      GLU   8   6.289   3.334  -1.420
   61    HB3  GLU   8           HB2      GLU   8   4.919   3.763  -2.262
   62    HG2  GLU   8           HG3      GLU   8   5.787   5.342   0.265
   63    HG3  GLU   8           HG2      GLU   8   6.630   5.494  -1.272
   64    HE2  GLU   8           HE2      GLU   8   2.926   7.078  -0.694
   65    H    LYS   9           H        LYS   9   4.219   0.760  -1.450
   66    HA   LYS   9           HA       LYS   9   1.723   1.139  -2.826
   67    HB2  LYS   9           HB3      LYS   9   3.581  -0.304  -3.708
   68    HB3  LYS   9           HB2      LYS   9   3.205  -1.387  -2.378
   69    HG2  LYS   9           HG3      LYS   9   2.298  -2.290  -4.459
   70    HG3  LYS   9           HG2      LYS   9   0.975  -1.919  -3.366
   71    HD2  LYS   9           HD2      LYS   9   0.556   0.255  -4.624
   72    HD3  LYS   9           HD3      LYS   9   1.897  -0.124  -5.711
   73    HE2  LYS   9           HE3      LYS   9   0.678  -2.224  -6.475
   74    HE3  LYS   9           HE2      LYS   9  -0.655  -1.852  -5.371
   75    HZ2  LYS   9           HZ2      LYS   9  -1.088  -1.103  -7.614
   76    HZ3  LYS   9           HZ3      LYS   9   0.247  -0.159  -7.635
   77    H    MET  10           H        MET  10   2.526  -0.518   0.139
   78    HA   MET  10           HA       MET  10   0.045  -1.640   0.898
   79    HB2  MET  10           HB3      MET  10   2.316  -1.934   1.969
   80    HB3  MET  10           HB2      MET  10   2.255  -0.294   2.581
   81    HG2  MET  10           HG2      MET  10   1.709  -1.930   4.357
   82    HG3  MET  10           HG3      MET  10   0.284  -0.923   4.053
   83    HE1  MET  10           HE1      MET  10   0.118  -3.712   5.596
   84    HE2  MET  10           HE2      MET  10  -1.313  -4.459   4.826
   85    HE3  MET  10           HE3      MET  10  -1.325  -2.716   5.226
   86    H    VAL  11           H        VAL  11   1.016   1.742   0.746
   87    HA   VAL  11           HA       VAL  11  -1.030   2.786   2.578
   88    HB   VAL  11           HB       VAL  11   0.761   4.432   0.727
   89   HG11  VAL  11          HG11      VAL  11   0.190   6.384   2.201
   90   HG12  VAL  11          HG12      VAL  11  -1.258   5.741   1.416
   91   HG13  VAL  11          HG13      VAL  11  -0.947   5.369   3.128
   92   HG21  VAL  11          HG21      VAL  11   2.146   4.980   2.729
   93   HG22  VAL  11          HG22      VAL  11   1.171   3.881   3.743
   94   HG23  VAL  11          HG23      VAL  11   2.175   3.243   2.422
   95    H    LEU  12           H        LEU  12  -0.450   3.040  -0.933
   96    HA   LEU  12           HA       LEU  12  -2.889   4.176  -1.704
   97    HB2  LEU  12           HB3      LEU  12  -0.703   3.545  -3.122
   98    HB3  LEU  12           HB2      LEU  12  -1.535   2.106  -3.542
   99    HG   LEU  12           HG       LEU  12  -3.519   3.564  -4.387
  100   HD11  LEU  12          HD11      LEU  12  -1.397   5.815  -4.235
  101   HD12  LEU  12          HD12      LEU  12  -2.919   5.759  -3.316
  102   HD13  LEU  12          HD13      LEU  12  -2.962   5.916  -5.078
  103   HD21  LEU  12          HD21      LEU  12  -1.940   2.381  -5.914
  104   HD22  LEU  12          HD22      LEU  12  -2.418   3.948  -6.592
  105   HD23  LEU  12          HD23      LEU  12  -0.808   3.754  -5.854
  106    H    ASN  13           H        ASN  13  -2.278   0.686  -1.499
  107    HA   ASN  13           HA       ASN  13  -4.874  -0.124  -2.439
  108    HB2  ASN  13           HB3      ASN  13  -2.880  -1.631  -2.583
  109    HB3  ASN  13           HB2      ASN  13  -2.933  -1.860  -0.845
  110   HD21  ASN  13          HD21      ASN  13  -4.340  -3.471  -0.103
  111   HD22  ASN  13          HD22      ASN  13  -5.426  -4.447  -1.214
  112    H    GLU  14           H        GLU  14  -3.699   0.169   0.920
  113    HA   GLU  14           HA       GLU  14  -6.152  -0.769   2.091
  114    HB2  GLU  14           HB3      GLU  14  -5.184  -0.192   4.323
  115    HB3  GLU  14           HB2      GLU  14  -3.829  -0.694   3.360
  116    HG2  GLU  14           HG2      GLU  14  -3.242   1.784   2.990
  117    HG3  GLU  14           HG3      GLU  14  -4.590   2.215   4.020
  118    HE2  GLU  14           HE2      GLU  14  -1.554   0.828   3.819
  119    H    GLY  15           H        GLY  15  -5.253   2.456   1.130
  120    HA2  GLY  15           HA3      GLY  15  -7.677   3.744   2.453
  121    HA3  GLY  15           HA2      GLY  15  -6.398   4.585   1.619
  122    H    THR  16           H        THR  16  -6.530   4.868  -0.600
  123    HA   THR  16           HA       THR  16  -9.230   5.054  -1.684
  124    HB   THR  16           HB       THR  16  -7.548   6.777  -2.063
  125    HG1  THR  16           HG1      THR  16  -8.515   5.582  -4.428
  126   HG21  THR  16          HG21      THR  16  -6.180   4.961  -4.154
  127   HG22  THR  16          HG22      THR  16  -5.820   6.667  -3.813
  128   HG23  THR  16          HG23      THR  16  -5.462   5.427  -2.592
  129    H    SER  17           H        SER  17  -6.635   2.864  -2.702
  130    HA   SER  17           HA       SER  17  -8.470   1.594  -4.793
  131    HB2  SER  17           HB3      SER  17  -5.463   1.157  -4.305
  132    HB3  SER  17           HB2      SER  17  -6.421   0.440  -5.602
  133    HG   SER  17           HG       SER  17  -6.060   3.211  -5.130
  134    H    GLY  18           H        GLY  18  -9.623   1.003  -2.585
  135    HA2  GLY  18           HA3      GLY  18  -9.696  -1.946  -2.493
  136    HA3  GLY  18           HA2      GLY  18  -8.833  -1.334  -1.080
  137    H    THR  19           H        THR  19  -9.968   0.463   0.075
  138    HA   THR  19           HA       THR  19 -11.657   1.111   1.525
  139    HB   THR  19           HB       THR  19 -13.802   1.878   0.619
  140    HG1  THR  19           HG1      THR  19 -14.103   0.255  -0.916
  141   HG21  THR  19          HG21      THR  19 -11.447   2.670  -1.205
  142   HG22  THR  19          HG22      THR  19 -12.959   3.578  -0.970
  143   HG23  THR  19          HG23      THR  19 -11.824   3.386   0.385
  144    H    ALA  20           H        ALA  20 -11.851  -0.428   3.011
  145    HA   ALA  20           HA       ALA  20 -13.719  -2.800   2.609
  146    HB1  ALA  20           HB1      ALA  20 -11.479  -3.280   3.541
  147    HB2  ALA  20           HB2      ALA  20 -12.743  -3.665   4.723
  148    HB3  ALA  20           HB3      ALA  20 -11.769  -2.188   4.918