*HEADER    CELL INVASION                           28-JUL-14   2MSA              
*TITLE     STRUCTURAL AND IMMUNOLOGICAL ANALYSIS OF CIRCUMSPOROZOITE PROTEIN     
*TITLE    2 PEPTIDES: A FURTHER STEP IN THE IDENTIFICATION OF POTENTIAL          
*TITLE    3 COMPONENTS OF A MINIMAL SUBUNIT-BASED, CHEMICALLY SYNTHESISED        
*TITLE    4 ANTIMALARIAL VACCINE.                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CIRCUMSPOROZOITE PROTEIN 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    CLASIC TURN TYPE II, CELL INVASION                                    
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    B.ADRIANA, V.MAGNOLIA, P.E.MANUEL                                     
*REVDAT   1   03-SEP-14 2MSA    0                                                


!BIOSYM restraint 1
!
#remote_prochiral_center
1:LEU_6:HD1*    1:LEU_6:HD2*    1:LEU_6:CD1     1:LEU_6:CD2     1:LEU_6:CG     
!
#chiral
1:LYSn_1:CA        S
1:ASN_2:CA         S
1:SER_3:CA         S
1:PHE_4:CA         S
1:SER_5:CA         S
1:LEU_6:CA         S
1:GLU_8:CA         S
1:ASN_9:CA         S
1:PRO_10:CA        S
1:ASN_11:CA        S
1:ALA_12:CA        S
1:ASN_13:CA        S
1:PRO_14:CA        S
!
#distance
1:PRO_10:O         1:ASN_13:HN         1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:ASN_2:HN         1:ASN_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:SER_3:HN         1:SER_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:PHE_4:HN         1:PHE_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:              
1:SER_5:HN         1:SER_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:LEU_6:HN         1:LEU_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:GLY_7:HN         1:GLY_7:HA*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:            
1:GLU_8:HN         1:GLU_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:                                                                        
1:ASN_9:HN         1:ASN_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_11:HN        1:ASN_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_12:HN        1:ALA_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_13:HN        1:ASN_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_3:HN         1:ASN_2:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_4:HN         1:SER_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:SER_5:HN         1:PHE_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HN         1:SER_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:        
1:GLY_7:HN         1:LEU_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:GLU_8:HN         1:GLY_7:HA*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASN_9:HN         1:GLU_8:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:          
1:ASN_11:HN        1:PRO_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_12:HN        1:ASN_11:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_13:HN        1:ALA_12:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_2:HD21       1:ASN_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_2:HD22       1:ASN_2:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_2:HD21       1:ASN_2:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_2:HD22       1:ASN_2:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_3:HBS        1:SER_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_3:HBR        1:SER_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_3:HBR        1:SER_3:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_3:HN         1:SER_3:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:SER_3:HN         1:SER_3:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PHE_4:HN         1:PHE_4:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_4:HN         1:PHE_4:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_4:HBR        1:PHE_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_4:HBS        1:PHE_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_5:HBS        1:SER_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_5:HBR        1:SER_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_5:HBS        1:SER_5:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_5:HN         1:SER_5:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:SER_5:HN         1:SER_5:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HN         1:LEU_6:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HN         1:LEU_6:HG          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HN         1:LEU_6:HDR*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HN         1:LEU_6:HDS*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HB*        1:LEU_6:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HG         1:LEU_6:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HDR*       1:LEU_6:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:LEU_6:HDS*       1:LEU_6:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HB*        1:LEU_6:HG          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HB*        1:LEU_6:HDR*        2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_6:HB*        1:LEU_6:HDS*        1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HG         1:LEU_6:HDR*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HG         1:LEU_6:HDS*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_6:HDS*       1:LEU_6:HDR*        1.800  4.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:GLU_8:HN         1:GLU_8:HG*         2.800  3.800  2.800 30.00 30.00 1000.000  0.00 !medium:  
1:GLU_8:HN         1:GLU_8:HBR         2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium:   
1:GLU_8:HN         1:GLU_8:HBS         2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_8:HBR        1:GLU_8:HA          2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium: 
1:GLU_8:HBS        1:GLU_8:HA          2.800  3.500  2.800 30.00 30.00 1000.000  0.00 !medium:  
1:GLU_8:HG*        1:GLU_8:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak: 
1:ASN_9:HD21       1:ASN_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_9:HD22       1:ASN_9:HA          3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_9:HD21       1:ASN_9:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_9:HD22       1:ASN_9:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PRO_10:HDS       1:PRO_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HDR       1:PRO_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HBR       1:PRO_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HBS       1:PRO_10:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HGS       1:PRO_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PRO_10:HGR       1:PRO_10:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PRO_10:HDR       1:PRO_10:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:PRO_10:HDR       1:PRO_10:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PRO_10:HDR       1:PRO_10:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HDR       1:PRO_10:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HDS       1:PRO_10:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:PRO_10:HDS       1:PRO_10:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:PRO_10:HDS       1:PRO_10:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HDS       1:PRO_10:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PRO_10:HBR       1:PRO_10:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_10:HBR       1:PRO_10:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PRO_10:HBR       1:PRO_10:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_11:HD21      1:ASN_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_11:HD22      1:ASN_11:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_11:HD21      1:ASN_11:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_11:HD22      1:ASN_11:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ALA_12:HB*       1:ALA_12:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ALA_12:HB*       1:ALA_12:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_13:HD21      1:ASN_13:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_13:HD22      1:ASN_13:HA         3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:ASN_13:HD21      1:ASN_13:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_13:HD22      1:ASN_13:HB*        1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PRO_14:HDS       1:PRO_14:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PRO_14:HDR       1:PRO_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HBR       1:PRO_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HBS       1:PRO_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HGS       1:PRO_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PRO_14:HGR       1:PRO_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PRO_14:HDR       1:PRO_14:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:PRO_14:HDR       1:PRO_14:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PRO_14:HDR       1:PRO_14:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HDR       1:PRO_14:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HDS       1:PRO_14:HBR        3.500  5.000  5.000 30.00 30.00 1000.000  0.00 !weak:
1:PRO_14:HDS       1:PRO_14:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:PRO_14:HDS       1:PRO_14:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HDS       1:PRO_14:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:PRO_14:HBR       1:PRO_14:HGS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:PRO_14:HBR       1:PRO_14:HGR        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PRO_14:HBR       1:PRO_14:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
!
#mixing_times
3.000000E+02 
!
#NMR_dihedral
1:ASN_2:CA         1:ASN_2:C          1:SER_3:N          1:SER_3:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_3:CA         1:SER_3:C          1:PHE_4:N          1:PHE_4:CA         178.000 180.000 500.00 500.00 1000.000
1:PHE_4:CA         1:PHE_4:C          1:SER_5:N          1:SER_5:CA         178.000 180.000 500.00 500.00 1000.000
1:SER_5:CA         1:SER_5:C          1:LEU_6:N          1:LEU_6:CA         178.000 180.000 500.00 500.00 1000.000
1:LEU_6:CA         1:LEU_6:C          1:GLY_7:N          1:GLY_7:CA         178.000 180.000 500.00 500.00 1000.000
1:GLY_7:CA         1:GLY_7:C          1:GLU_8:N          1:GLU_8:CA         178.000 180.000 500.00 500.00 1000.000
1:GLU_8:CA         1:GLU_8:C          1:ASN_9:N          1:ASN_9:CA         178.000 180.000 500.00 500.00 1000.000
1:ASN_9:CA         1:ASN_9:C          1:PRO_10:N         1:PRO_10:CA        178.000 180.000 500.00 500.00 1000.000
1:PRO_10:CA        1:PRO_10:C         1:ASN_11:N         1:ASN_11:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_11:CA        1:ASN_11:C         1:ALA_12:N         1:ALA_12:CA        178.000 180.000 500.00 500.00 1000.000
1:ALA_12:CA        1:ALA_12:C         1:ASN_13:N         1:ASN_13:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_13:CA        1:ASN_13:C         1:PRO_14:N         1:PRO_14:CA        178.000 180.000 500.00 500.00 1000.000

  Entry H atom name         Submitted Coord H atom name
    1    H1   LYS   1           H1       LYS   1 -22.016   0.139  -1.206
    2    H2   LYS   1           H2       LYS   1 -21.194   0.920  -0.028
    3    HA   LYS   1           HA       LYS   1 -20.040  -0.890  -2.056
    4    HB2  LYS   1           HB3      LYS   1 -20.883   1.329  -2.910
    5    HB3  LYS   1           HB2      LYS   1 -19.834   2.175  -1.778
    6    HG2  LYS   1           HG2      LYS   1 -17.804   1.126  -2.930
    7    HG3  LYS   1           HG3      LYS   1 -18.884   0.259  -4.008
    8    HD2  LYS   1           HD2      LYS   1 -18.077   2.143  -5.247
    9    HD3  LYS   1           HD3      LYS   1 -19.768   2.436  -4.917
   10    HE2  LYS   1           HE2      LYS   1 -18.597   4.534  -4.639
   11    HE3  LYS   1           HE3      LYS   1 -19.120   4.042  -3.033
   12    HZ2  LYS   1           HZ2      LYS   1 -16.390   3.719  -4.164
   13    HZ3  LYS   1           HZ3      LYS   1 -16.849   4.838  -3.065
   14    H    ASN   2           H        ASN   2 -18.503  -2.001  -1.025
   15    HA   ASN   2           HA       ASN   2 -17.159  -1.106   1.390
   16    HB2  ASN   2           HB2      ASN   2 -16.746  -3.618  -0.330
   17    HB3  ASN   2           HB3      ASN   2 -15.771  -3.279   1.077
   18   HD21  ASN   2          HD21      ASN   2 -19.161  -3.729   0.127
   19   HD22  ASN   2          HD22      ASN   2 -19.666  -4.440   1.743
   20    H    SER   3           H        SER   3 -15.492   0.266   1.440
   21    HA   SER   3           HA       SER   3 -13.821   0.944  -0.825
   22    HB2  SER   3           HB3      SER   3 -14.513   2.593   0.830
   23    HB3  SER   3           HB2      SER   3 -13.498   1.773   2.031
   24    HG   SER   3           HG       SER   3 -12.628   2.887  -0.426
   25    H    PHE   4           H        PHE   4 -12.136  -0.226  -1.550
   26    HA   PHE   4           HA       PHE   4 -10.767  -2.270  -0.034
   27    HB2  PHE   4           HB2      PHE   4 -11.196  -2.455  -2.431
   28    HB3  PHE   4           HB3      PHE   4 -10.098  -1.137  -2.719
   29    HD1  PHE   4           HD2      PHE   4 -10.295  -4.679  -1.476
   30    HD2  PHE   4           HD1      PHE   4  -7.658  -1.547  -2.802
   31    HE1  PHE   4           HE2      PHE   4  -8.419  -6.272  -1.545
   32    HE2  PHE   4           HE1      PHE   4  -5.795  -3.154  -2.860
   33    HZ   PHE   4           HZ       PHE   4  -6.169  -5.513  -2.231
   34    H    SER   5           H        SER   5  -9.068  -2.084   1.302
   35    HA   SER   5           HA       SER   5  -7.547   0.369   1.674
   36    HB2  SER   5           HB3      SER   5  -8.195  -1.024   3.560
   37    HB3  SER   5           HB2      SER   5  -7.127  -2.303   2.950
   38    HG   SER   5           HG       SER   5  -6.358   0.332   3.661
   39    H    LEU   6           H        LEU   6  -5.980   0.952   0.251
   40    HA   LEU   6           HA       LEU   6  -4.464  -0.914  -1.392
   41    HB2  LEU   6           HB2      LEU   6  -4.192   2.099  -1.025
   42    HB3  LEU   6           HB3      LEU   6  -3.182   1.182  -2.109
   43    HG   LEU   6           HG       LEU   6  -6.277   1.294  -2.417
   44   HD11  LEU   6          HD11      LEU   6  -5.806   2.825  -4.286
   45   HD12  LEU   6          HD12      LEU   6  -5.196   3.502  -2.757
   46   HD13  LEU   6          HD13      LEU   6  -4.054   2.784  -3.927
   47   HD21  LEU   6          HD21      LEU   6  -5.856   0.330  -4.667
   48   HD22  LEU   6          HD22      LEU   6  -4.123   0.120  -4.280
   49   HD23  LEU   6          HD23      LEU   6  -5.368  -0.795  -3.395
   50    H    GLY   7           H        GLY   7  -2.664  -1.949  -0.842
   51    HA2  GLY   7           HA3      GLY   7  -1.039  -1.245   1.635
   52    HA3  GLY   7           HA2      GLY   7  -0.910  -2.707   0.679
   53    H    GLU   8           H        GLU   8  -0.253   0.778   0.493
   54    HA   GLU   8           HA       GLU   8   1.601   0.618  -1.661
   55    HB2  GLU   8           HB3      GLU   8   1.430   2.848   0.546
   56    HB3  GLU   8           HB2      GLU   8   2.232   3.056  -0.941
   57    HG2  GLU   8           HG3      GLU   8  -0.804   2.620  -0.643
   58    HG3  GLU   8           HG2      GLU   8   0.016   4.138  -0.936
   59    HE2  GLU   8           HE2      GLU   8  -0.947   1.196  -2.201
   60    H    ASN   9           H        ASN   9   3.636  -0.051  -1.743
   61    HA   ASN   9           HA       ASN   9   5.162  -0.854   0.577
   62    HB2  ASN   9           HB2      ASN   9   5.195  -2.061  -1.595
   63    HB3  ASN   9           HB3      ASN   9   6.027  -0.723  -2.356
   64   HD21  ASN   9          HD21      ASN   9   6.369  -3.316   0.046
   65   HD22  ASN   9          HD22      ASN   9   8.203  -3.320   0.008
   66    HA   PRO  10           HA       PRO  10   6.990   3.010   1.649
   67    HB2  PRO  10           HB3      PRO  10   9.432   1.854   2.794
   68    HB3  PRO  10           HB2      PRO  10   8.046   2.744   3.496
   69    HG2  PRO  10           HG3      PRO  10   8.150  -0.172   2.970
   70    HG3  PRO  10           HG2      PRO  10   7.397   0.716   4.330
   71    HD2  PRO  10           HD2      PRO  10   5.864  -0.108   2.392
   72    HD3  PRO  10           HD3      PRO  10   5.682   1.526   2.811
   73    H    ASN  11           H        ASN  11   8.523   4.668   1.060
   74    HA   ASN  11           HA       ASN  11   9.848   4.536  -1.476
   75    HB2  ASN  11           HB3      ASN  11  10.423   6.716  -1.326
   76    HB3  ASN  11           HB2      ASN  11   8.924   6.588  -0.473
   77   HD21  ASN  11          HD21      ASN  11  12.326   6.799  -0.068
   78   HD22  ASN  11          HD22      ASN  11  12.350   7.698   1.542
   79    H    ALA  12           H        ALA  12  11.599   3.603  -2.104
   80    HA   ALA  12           HA       ALA  12  13.612   2.460  -2.202
   81    HB1  ALA  12           HB1      ALA  12  14.557   4.836  -1.715
   82    HB2  ALA  12           HB2      ALA  12  15.632   3.586  -1.064
   83    HB3  ALA  12           HB3      ALA  12  14.564   4.481   0.016
   84    H    ASN  13           H        ASN  13  11.744   1.120  -0.696
   85    HA   ASN  13           HA       ASN  13  12.893  -0.044   1.667
   86    HB2  ASN  13           HB3      ASN  13  10.450   0.093   1.169
   87    HB3  ASN  13           HB2      ASN  13  10.624  -1.073  -0.122
   88   HD21  ASN  13          HD21      ASN  13  10.785  -0.650   3.397
   89   HD22  ASN  13          HD22      ASN  13  10.514  -2.424   3.779
   90    HA   PRO  14           HA       PRO  14  15.870  -2.858  -0.279
   91    HB2  PRO  14           HB3      PRO  14  16.290  -4.740   1.745
   92    HB3  PRO  14           HB2      PRO  14  17.085  -3.166   1.407
   93    HG2  PRO  14           HG3      PRO  14  14.759  -3.556   3.182
   94    HG3  PRO  14           HG2      PRO  14  16.314  -2.688   3.441
   95    HD2  PRO  14           HD2      PRO  14  14.156  -1.325   2.848
   96    HD3  PRO  14           HD3      PRO  14  15.647  -0.986   1.933
   97    HN1  NH2  15           HN1      NH2  15  14.310  -5.797  -1.763
   98    HN2  NH2  15           HN2      NH2  15  15.533  -4.433  -1.864