*HEADER    PROTEIN BINDING                         01-SEP-14   2MTX              
*TITLE     PROTECTION AGAINST EXPERIMENTAL P. FALCIPARUM MALARIA IS ASSOCIATED   
*TITLE    2 WITH SHORT AMA-1 PEPTIDE ANALOGUE ALPHA-HELICAL STRUCTURES           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: APICAL MEMBRANE ANTIGEN-1;                                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 374-393;                                      
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
*SOURCE   4 ORGANISM_TAXID: 5833                                                 
*KEYWDS    DOMAIN II OF AMA-1, PROTEIN BINDING                                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    M.CUBILLOS, L.SALAZAR, L.TORRES, M.SANDOVAL, M.PATARROYO              
*REVDAT   1   04-FEB-15 2MTX    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
!
#chiral
1:MET_1:CA         S
1:ILE_2:CA         S
1:ILE_2:CB         S
1:LYS_3:CA         S
1:SER_4:CA         S
1:ALA_5:CA         S
1:PHE_6:CA         S
1:LEU_7:CA         S
1:PRO_8:CA         S
1:THR_9:CA         S
1:THR_9:CB         R
1:ALA_11:CA        S
1:PHE_12:CA        S
1:LYS_13:CA        S
1:ALA_14:CA        S
1:ASP_15:CA        S
1:ARG_16:CA        S
1:TYR_17:CA        S
1:LYS_18:CA        S
1:SER_19:CA        S
1:HIS_20:CA        S
!
#distance
1:PHE_12:O         1:ARG_16:HN         1.800  2.500 30.00 30.00 1000.000
1:LYS_13:O         1:TYR_17:HN         1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:THR_9:HN         1:PRO_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HN        1:PHE_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_12:HN        1:PHE_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_16:HN        1:ASP_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HN        1:TYR_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_18:HN        1:TYR_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HN        1:ASP_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:LEU_7:HN         1:PHE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HN         1:PHE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ASP_15:HN        1:ASP_15:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_2:HN         1:MET_1:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_2:HN         1:ILE_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_3:HN         1:ILE_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:HIS_20:HN        1:SER_19:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_10:HN        1:THR_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ASP_15:HN        1:ALA_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ALA_5:HN         1:ALA_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_5:HN         1:SER_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:SER_19:HN        1:LYS_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:SER_4:HN         1:LYS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_18:HN        1:LYS_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HN        1:ARG_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_16:HN        1:ARG_16:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_11:HN        1:ALA_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HN        1:LYS_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:THR_9:HN         1:THR_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HN         1:ALA_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_14:HN        1:LYS_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:HIS_20:HN        1:HIS_20:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLY_10:HN        1:GLY_10:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_11:HN        1:GLY_10:HA*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ASP_15:HN        1:ASP_15:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_16:HN        1:ASP_15:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_6:HN         1:PHE_6:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HN        1:TYR_17:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HN        1:TYR_17:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_16:HN        1:ARG_16:HD*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:PHE_6:HN         1:PHE_6:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_12:HN        1:PHE_12:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HD*        1:PHE_6:HBS         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HD*        1:PHE_6:HBR         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HD*       1:TYR_17:HBS        1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HD*       1:TYR_17:HBR        1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_12:HN        1:PHE_12:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_3:HN         1:LYS_3:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_3:HN         1:LYS_3:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_2:HN         1:ILE_2:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_5:HN         1:ALA_5:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_11:HN        1:ALA_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_14:HN        1:ALA_14:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HN        1:LYS_13:HG*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:LYS_18:HN        1:LYS_18:HG*        3.500  6.000  5.000 30.00 30.00 1000.000  0.00 !weak:        
1:LEU_7:HN         1:LEU_7:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_18:HN        1:LYS_18:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_18:HN        1:LYS_18:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HN        1:LYS_13:HBR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HN        1:LYS_13:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_16:HN        1:ARG_16:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:THR_9:HN         1:THR_9:HG*         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_7:HN         1:LEU_7:HD*         1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_12:HD*       1:PHE_12:HA         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HD*        1:PHE_6:HA          2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:TYR_17:HD*       1:TYR_17:HA         1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_12:HBR       1:PHE_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HBR        1:PHE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_6:HBS        1:PHE_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HBS       1:TYR_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ASP_15:HB*       1:ASP_15:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PHE_12:HBS       1:PHE_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HBR       1:TYR_17:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HBR        1:PRO_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HG*        1:PRO_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_7:HB*        1:LEU_7:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_7:HG         1:LEU_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_3:HBR        1:LYS_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_3:HBS        1:LYS_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_18:HBR       1:LYS_18:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_18:HBS       1:LYS_18:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:ILE_2:HB         1:ILE_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HBR       1:LYS_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HBS       1:LYS_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:LYS_13:HD*       1:LYS_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HBS        1:PRO_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HG*       1:LYS_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_14:HB*       1:ALA_14:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_11:HB*       1:ALA_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ALA_5:HB*        1:ALA_5:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ILE_2:HD1*       1:ILE_2:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LEU_7:HD*        1:LEU_7:HA          1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HG*        1:PRO_8:HDR         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HG*        1:PRO_8:HDS         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HDR        1:PRO_8:HDS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HDS        1:LEU_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HDR        1:LEU_7:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HG*        1:PRO_8:HBR         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:PRO_8:HBS        1:PRO_8:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:ARG_16:HN        1:ASP_15:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:LYS_13:HN        1:ALA_14:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:       
1:ASP_15:HN        1:ALA_14:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:TYR_17:HD*       1:TYR_17:HE*        1.800  6.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
!
#mixing_times
1.500000E+02 
!
#NMR_dihedral
1:MET_1:CA         1:MET_1:C          1:ILE_2:N          1:ILE_2:CA         178.000 180.000 500.00 500.00 1000.000
1:ILE_2:CA         1:ILE_2:C          1:LYS_3:N          1:LYS_3:CA         178.000 180.000 500.00 500.00 1000.000
1:LYS_3:CA         1:LYS_3:C          1:SER_4:N          1:SER_4:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_4:CA         1:SER_4:C          1:ALA_5:N          1:ALA_5:CA         178.000 180.000 500.00 500.00 1000.000
1:ALA_5:CA         1:ALA_5:C          1:PHE_6:N          1:PHE_6:CA         178.000 180.000 500.00 500.00 1000.000
1:PHE_6:CA         1:PHE_6:C          1:LEU_7:N          1:LEU_7:CA         178.000 180.000 500.00 500.00 1000.000
1:LEU_7:CA         1:LEU_7:C          1:PRO_8:N          1:PRO_8:CA         178.000 180.000 500.00 500.00 1000.000
1:PRO_8:CA         1:PRO_8:C          1:THR_9:N          1:THR_9:CA         178.000 180.000 500.00 500.00 1000.000
1:THR_9:CA         1:THR_9:C          1: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:ALA_11:N         1:ALA_11:CA        178.000 180.000 500.00 500.00 1000.000
1:ALA_11:CA        1:ALA_11:C         1:PHE_12:N         1:PHE_12:CA        178.000 180.000 500.00 500.00 1000.000
1:PHE_12:CA        1:PHE_12:C         1:LYS_13:N         1:LYS_13:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_13:CA        1:LYS_13:C         1:ALA_14:N         1:ALA_14:CA        178.000 180.000 500.00 500.00 1000.000
1:ALA_14:CA        1:ALA_14:C         1:ASP_15:N         1:ASP_15:CA        178.000 180.000 500.00 500.00 1000.000
1:ASP_15:CA        1:ASP_15:C         1:ARG_16:N         1:ARG_16:CA        178.000 180.000 500.00 500.00 1000.000
1:ARG_16:CA        1:ARG_16:C         1:TYR_17:N         1:TYR_17:CA        178.000 180.000 500.00 500.00 1000.000
1:TYR_17:CA        1:TYR_17:C         1:LYS_18:N         1:LYS_18:CA        178.000 180.000 500.00 500.00 1000.000
1:LYS_18:CA        1:LYS_18:C         1:SER_19:N         1:SER_19:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_19:CA        1:SER_19:C         1:HIS_20:N         1:HIS_20:CA        178.000 180.000 500.00 500.00 1000.000

  Entry H atom name         Submitted Coord H atom name
    1    H1   MET   1           H        MET   1 -23.965  -0.502   2.855
    2    HA   MET   1           HA       MET   1 -21.025  -0.537   3.672
    3    HB2  MET   1           HB2      MET   1 -22.906  -2.831   2.863
    4    HB3  MET   1           HB3      MET   1 -21.194  -3.018   3.190
    5    HG2  MET   1           HG2      MET   1 -23.278  -2.049   5.237
    6    HG3  MET   1           HG3      MET   1 -22.541  -3.651   5.175
    7    HE1  MET   1           HE1      MET   1 -18.925  -3.128   6.500
    8    HE2  MET   1           HE2      MET   1 -20.271  -4.278   6.246
    9    HE3  MET   1           HE3      MET   1 -19.469  -3.510   4.841
   10    H    ILE   2           H        ILE   2 -19.633   0.028   2.177
   11    HA   ILE   2           HA       ILE   2 -20.267  -0.067  -0.745
   12    HB   ILE   2           HB       ILE   2 -19.241   1.942   0.165
   13   HG12  ILE   2          HG13      ILE   2 -17.396   2.314  -1.502
   14   HG13  ILE   2          HG12      ILE   2 -17.369   0.602  -1.881
   15   HG21  ILE   2          HG21      ILE   2 -17.711   1.008   1.931
   16   HG22  ILE   2          HG22      ILE   2 -16.884   2.150   0.861
   17   HG23  ILE   2          HG23      ILE   2 -16.614   0.403   0.667
   18   HD11  ILE   2          HD11      ILE   2 -19.719   0.770  -2.810
   19   HD12  ILE   2          HD12      ILE   2 -18.639   1.954  -3.574
   20   HD13  ILE   2          HD13      ILE   2 -19.790   2.487  -2.325
   21    H    LYS   3           H        LYS   3 -19.703  -1.598  -2.093
   22    HA   LYS   3           HA       LYS   3 -17.874  -3.889  -1.224
   23    HB2  LYS   3           HB3      LYS   3 -20.325  -4.252  -2.240
   24    HB3  LYS   3           HB2      LYS   3 -19.660  -3.698  -3.757
   25    HG2  LYS   3           HG2      LYS   3 -17.952  -5.584  -3.699
   26    HG3  LYS   3           HG3      LYS   3 -18.610  -6.119  -2.151
   27    HD2  LYS   3           HD3      LYS   3 -20.865  -6.507  -3.246
   28    HD3  LYS   3           HD2      LYS   3 -20.200  -5.974  -4.795
   29    HE2  LYS   3           HE2      LYS   3 -18.522  -7.886  -4.736
   30    HE3  LYS   3           HE3      LYS   3 -19.183  -8.418  -3.183
   31    HZ2  LYS   3           HZ2      LYS   3 -21.311  -8.777  -4.252
   32    HZ3  LYS   3           HZ3      LYS   3 -20.138  -9.653  -4.977
   33    H    SER   4           H        SER   4 -15.875  -3.117  -1.468
   34    HA   SER   4           HA       SER   4 -14.799  -2.701  -4.243
   35    HB2  SER   4           HB2      SER   4 -13.648  -0.540  -3.756
   36    HB3  SER   4           HB3      SER   4 -15.400  -0.379  -3.735
   37    HG   SER   4           HG       SER   4 -15.309  -0.543  -1.447
   38    H    ALA   5           H        ALA   5 -12.941  -3.736  -4.402
   39    HA   ALA   5           HA       ALA   5 -11.637  -5.035  -2.182
   40    HB1  ALA   5           HB1      ALA   5 -11.680  -6.031  -4.442
   41    HB2  ALA   5           HB2      ALA   5 -10.006  -5.874  -3.881
   42    HB3  ALA   5           HB3      ALA   5 -10.646  -4.730  -5.085
   43    H    PHE   6           H        PHE   6 -10.220  -4.204  -0.781
   44    HA   PHE   6           HA       PHE   6  -8.928  -1.643  -1.060
   45    HB2  PHE   6           HB2      PHE   6  -9.704  -2.457   1.079
   46    HB3  PHE   6           HB3      PHE   6  -8.551  -3.759   1.013
   47    HD1  PHE   6           HD1      PHE   6  -8.723   0.029   1.016
   48    HD2  PHE   6           HD2      PHE   6  -6.350  -3.428   1.993
   49    HE1  PHE   6           HE1      PHE   6  -7.021   1.474   2.052
   50    HE2  PHE   6           HE2      PHE   6  -4.675  -1.968   3.043
   51    HZ   PHE   6           HZ       PHE   6  -4.992   0.482   3.057
   52    H    LEU   7           H        LEU   7  -7.006  -1.067  -1.757
   53    HA   LEU   7           HA       LEU   7  -4.873  -3.145  -2.502
   54    HB2  LEU   7           HB3      LEU   7  -5.487  -0.439  -3.779
   55    HB3  LEU   7           HB2      LEU   7  -3.995  -1.301  -4.074
   56    HG   LEU   7           HG       LEU   7  -6.722  -2.610  -4.593
   57   HD11  LEU   7          HD11      LEU   7  -6.582  -0.524  -5.970
   58   HD12  LEU   7          HD12      LEU   7  -5.004  -1.031  -6.622
   59   HD13  LEU   7          HD13      LEU   7  -6.475  -1.963  -7.001
   60   HD21  LEU   7          HD21      LEU   7  -4.827  -4.242  -4.481
   61   HD22  LEU   7          HD22      LEU   7  -3.912  -3.302  -5.685
   62   HD23  LEU   7          HD23      LEU   7  -5.431  -4.113  -6.139
   63    HA   PRO   8           HA       PRO   8  -2.970  -0.701   1.002
   64    HB2  PRO   8           HB2      PRO   8  -0.928  -2.407   1.701
   65    HB3  PRO   8           HB3      PRO   8  -2.637  -2.640   2.130
   66    HG2  PRO   8           HG3      PRO   8  -1.104  -3.902  -0.178
   67    HG3  PRO   8           HG2      PRO   8  -2.180  -4.703   1.003
   68    HD2  PRO   8           HD2      PRO   8  -3.028  -3.979  -1.535
   69    HD3  PRO   8           HD3      PRO   8  -4.152  -3.941  -0.137
   70    H    THR   9           H        THR   9  -2.241   1.090  -0.106
   71    HA   THR   9           HA       THR   9   0.097   1.087  -1.845
   72    HB   THR   9           HB       THR   9  -0.151   3.572  -1.914
   73    HG1  THR   9           HG1      THR   9  -0.984   3.787   0.198
   74   HG21  THR   9          HG21      THR   9  -1.459   2.179  -3.535
   75   HG22  THR   9          HG22      THR   9  -2.323   3.667  -3.081
   76   HG23  THR   9          HG23      THR   9  -2.820   2.107  -2.386
   77    H    GLY  10           H        GLY  10   2.169   1.478  -1.389
   78    HA2  GLY  10           HA2      GLY  10   3.111   1.824   1.470
   79    HA3  GLY  10           HA3      GLY  10   4.101   1.439   0.081
   80    H    ALA  11           H        ALA  11   2.621   4.040   1.871
   81    HA   ALA  11           HA       ALA  11   3.450   6.247   0.224
   82    HB1  ALA  11           HB1      ALA  11   2.777   6.276   3.225
   83    HB2  ALA  11           HB2      ALA  11   2.870   7.699   2.160
   84    HB3  ALA  11           HB3      ALA  11   1.632   6.463   1.873
   85    H    PHE  12           H        PHE  12   4.985   5.384   3.423
   86    HA   PHE  12           HA       PHE  12   7.377   6.896   2.856
   87    HB2  PHE  12           HB3      PHE  12   8.099   6.231   5.003
   88    HB3  PHE  12           HB2      PHE  12   6.439   6.703   5.090
   89    HD1  PHE  12           HD2      PHE  12   4.626   4.667   5.119
   90    HD2  PHE  12           HD1      PHE  12   8.793   4.230   6.121
   91    HE1  PHE  12           HE2      PHE  12   4.124   2.610   6.358
   92    HE2  PHE  12           HE1      PHE  12   8.257   2.201   7.394
   93    HZ   PHE  12           HZ       PHE  12   5.932   1.368   7.496
   94    H    LYS  13           H        LYS  13   8.575   6.197   1.159
   95    HA   LYS  13           HA       LYS  13   9.353   4.733  -0.597
   96    HB2  LYS  13           HB3      LYS  13  11.134   5.613   0.622
   97    HB3  LYS  13           HB2      LYS  13  10.870   4.594   2.010
   98    HG2  LYS  13           HG3      LYS  13  12.952   4.032   0.838
   99    HG3  LYS  13           HG2      LYS  13  11.876   2.655   0.880
  100    HD2  LYS  13           HD3      LYS  13  11.194   3.142  -1.539
  101    HD3  LYS  13           HD2      LYS  13  12.324   4.500  -1.558
  102    HE2  LYS  13           HE3      LYS  13  14.246   2.906  -1.087
  103    HE3  LYS  13           HE2      LYS  13  13.119   1.547  -1.037
  104    HZ2  LYS  13           HZ2      LYS  13  12.543   1.976  -3.331
  105    HZ3  LYS  13           HZ3      LYS  13  14.148   1.713  -3.172
  106    H    ALA  14           H        ALA  14   7.250   3.532  -0.619
  107    HA   ALA  14           HA       ALA  14   6.059   1.565  -0.965
  108    HB1  ALA  14           HB1      ALA  14   8.824   0.347  -1.546
  109    HB2  ALA  14           HB2      ALA  14   7.258  -0.340  -2.035
  110    HB3  ALA  14           HB3      ALA  14   7.784   1.218  -2.694
  111    H    ASP  15           H        ASP  15   6.756   2.088   1.781
  112    HA   ASP  15           HA       ASP  15   6.256   1.298   3.805
  113    HB2  ASP  15           HB2      ASP  15   4.185   0.279   2.772
  114    HB3  ASP  15           HB3      ASP  15   5.045  -1.222   2.500
  115    HD2  ASP  15           HD2      ASP  15   4.471  -2.449   5.632
  116    H    ARG  16           H        ARG  16   8.271   1.499   4.152
  117    HA   ARG  16           HA       ARG  16  10.375   0.974   4.959
  118    HB2  ARG  16           HB2      ARG  16  10.741  -0.750   6.629
  119    HB3  ARG  16           HB3      ARG  16   9.427   0.304   6.992
  120    HG2  ARG  16           HG3      ARG  16   8.794  -2.425   5.734
  121    HG3  ARG  16           HG2      ARG  16   9.358  -2.357   7.393
  122    HD2  ARG  16           HD2      ARG  16   7.513  -0.796   8.049
  123    HD3  ARG  16           HD3      ARG  16   6.887  -0.800   6.396
  124   HH11  ARG  16          HH22      ARG  16   5.255  -0.651   8.227
  125   HH12  ARG  16          HH21      ARG  16   3.854  -1.682   8.810
  126   HH21  ARG  16          HH11      ARG  16   5.354  -4.642   7.891
  127   HH22  ARG  16          HH12      ARG  16   3.908  -3.788   8.631
  128    H    TYR  17           H        TYR  17   9.653  -0.016   2.420
  129    HA   TYR  17           HA       TYR  17  11.239  -2.303   1.728
  130    HB2  TYR  17           HB2      TYR  17   9.495  -1.259   0.282
  131    HB3  TYR  17           HB3      TYR  17  10.675  -0.053  -0.152
  132    HD1  TYR  17           HD1      TYR  17   9.945  -3.736  -0.325
  133    HD2  TYR  17           HD2      TYR  17  12.316  -0.516  -1.917
  134    HE1  TYR  17           HE1      TYR  17  10.736  -5.200  -2.133
  135    HE2  TYR  17           HE2      TYR  17  13.102  -1.991  -3.715
  136    HH   TYR  17           HH       TYR  17  12.012  -5.379  -3.942
  137    H    LYS  18           H        LYS  18  13.363  -2.705   1.531
  138    HA   LYS  18           HA       LYS  18  15.400  -0.687   1.979
  139    HB2  LYS  18           HB2      LYS  18  15.491  -3.049   2.806
  140    HB3  LYS  18           HB3      LYS  18  15.734  -3.633   1.163
  141    HG2  LYS  18           HG2      LYS  18  17.916  -2.368   1.037
  142    HG3  LYS  18           HG3      LYS  18  17.638  -1.698   2.647
  143    HD2  LYS  18           HD3      LYS  18  17.676  -4.014   3.640
  144    HD3  LYS  18           HD2      LYS  18  17.891  -4.714   2.033
  145    HE2  LYS  18           HE2      LYS  18  20.100  -3.463   1.787
  146    HE3  LYS  18           HE3      LYS  18  19.888  -2.783   3.408
  147    HZ2  LYS  18           HZ2      LYS  18  20.113  -5.668   2.744
  148    HZ3  LYS  18           HZ3      LYS  18  21.284  -4.741   3.409
  149    H    SER  19           H        SER  19  16.555   0.456   0.562
  150    HA   SER  19           HA       SER  19  16.003   0.427  -2.337
  151    HB2  SER  19           HB2      SER  19  17.565   2.324  -2.503
  152    HB3  SER  19           HB3      SER  19  16.418   2.555  -1.192
  153    HG   SER  19           HG       SER  19  18.036   1.829   0.255
  154    H    HIS  20           H        HIS  20  17.083  -0.477  -3.954
  155    HA   HIS  20           HA       HIS  20  19.906  -1.611  -3.578
  156    HB2  HIS  20           HB3      HIS  20  17.583  -3.228  -4.806
  157    HB3  HIS  20           HB2      HIS  20  19.269  -3.697  -4.820
  158    HD2  HIS  20           HD2      HIS  20  16.181  -4.190  -2.810
  159    HE1  HIS  20           HE2      HIS  20  19.220  -5.060  -0.108
  160    HE2  HIS  20           HE3      HIS  20  16.679  -5.273  -0.440
  161    HN1  NH2  21           HN1      NH2  21  20.515  -0.151  -6.772
  162    HN2  NH2  21           HN2      NH2  21  21.075  -0.548  -5.070