*HEADER    CELL INVASION                           25-APR-17   5VL6              
*TITLE     PEPTIDE 38138 MODIFIED FROM FRAGMENT 21-37 OF PLASMODIUM FALCIPARUM   
*TITLE    2 CELL-TRAVERSAL PROTEIN FOR OOKINETES AND SPOROZOITE (PF-CELTOS)      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDE 38138;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: PEPTIDE 38138 MODIFIED FROM FRAGMENT 21-37 OF         
*COMPND   6 PLASMODIUM FALCIPARUM CELL-TRAVERSAL PROTEIN FOR OOKINETES AND       
*COMPND   7 SPOROZOITE (PF-CELTOS)                                               
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
*SOURCE   4 ORGANISM_TAXID: 5833                                                 
*KEYWDS    MODIFIED PEPTIDE, CHEMICALLY SYNTHESIZED, PF-CELTOS, ALPHA HELIX      
*KEYWDS   2 RESIDUES 8-14, CELL INVASION                                         
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    9                                                                     
*AUTHOR    A.BERMUDEZ,M.E.PATARROYO                                              
*REVDAT   1   19-SEP-18 5VL6    0                                                
# Restraints file 1: pep38137.rstrnt
!BIOSYM restraint 1
!
#remote_prochiral_center
!
#chiral
1:ASN_1:CA         S
1:VAL_2:CA         S
1:HIS_3:CA         S
1:THR_4:CA         S
1:THR_4:CB         R
1:PHE_5:CA         S
1:ARG_6:CA         S
1:ASP_8:CA         S
1:ASN_9:CA         S
1:VAL_10:CA        S
1:HIS_11:CA        S
1:ASN_12:CA        S
1:SER_13:CA        S
1:SER_14:CA        S
1:SER_15:CA        S
1:SER_16:CA        S
1:LEU_17:CA        S
!
#distance
1:VAL_10:O         1:SER_14:HN         1.800  2.500 30.00 30.00 1000.000
1:SER_13:O         1:LEU_17:HN         1.800  2.500 30.00 30.00 1000.000
!
#NOE_distance
1:ASN_1:HN         1:ASN_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:HIS_3:HN         1:HIS_3:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:THR_4:HN         1:THR_4:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:              
1:PHE_5:HN         1:PHE_5:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ARG_6:HN         1:ARG_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:ASP_8:HN         1:ASP_8:HA          1.800  3.800  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:VAL_10:HN        1:VAL_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_11:HN        1:HIS_11:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_12:HN        1:ASN_12:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HN        1:SER_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_14:HN        1:SER_14:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_15:HN        1:SER_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_16:HN        1:SER_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HN        1:LEU_17:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_1:HN         1:ASN_1:HB*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:ASN_1:HB*        1:ASN_1:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:VAL_2:HN         1:VAL_2:HB          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:VAL_2:HN         1:VAL_2:HG*         1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_2:HB         1:VAL_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:VAL_2:HG*        1:VAL_2:HA          2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:HIS_3:HN         1:HIS_3:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_3:HN         1:HIS_3:HBR         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_3:HBS        1:HIS_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:HIS_3:HBR        1:HIS_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_4:HN         1:THR_4:HB          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_4:HN         1:THR_4:HG2*        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_4:HB         1:THR_4:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:THR_4:HG2*       1:THR_4:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_4:HG2*       1:THR_4:HB          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_5:HB*        1:PHE_5:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_5:HN         1:PHE_5:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:ARG_6:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:ARG_6:HG*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:ARG_6:HD*         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ARG_6:HD*        1:ARG_6:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ARG_6:HB*        1:ARG_6:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ARG_6:HG*        1:ARG_6:HA          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HD*        1:ARG_6:HB*         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HD*        1:ARG_6:HG*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HB*        1:ARG_6:HG*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HH*        1:ARG_6:HD*         1.800  6.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_8:HN         1:ASP_8:HB*         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_8:HB*        1:ASP_8:HA          1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_9:HN         1:ASN_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASN_9:HN         1:ASN_9:HBR         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_9:HBS        1:ASN_9:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_9:HBR        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          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_9:HD22       1:ASN_9:HBS         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:ASN_9:HD22       1:ASN_9:HBR         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:VAL_10:HN        1:VAL_10:HB         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:VAL_10:HN        1:VAL_10:HG*        1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_10:HB        1:VAL_10:HA         1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_10:HG*       1:VAL_10:HA         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:HIS_11:HN        1:HIS_11:HBS        2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:HIS_11:HN        1:HIS_11:HBR        2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_11:HBS       1:HIS_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_11:HBR       1:HIS_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_11:HBS       1:HIS_11:HD2        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:HIS_11:HBR       1:HIS_11:HD2        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_12:HN        1:ASN_12:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_12:HB*       1:ASN_12:HA         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_12:HD22      1:ASN_12:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HBS       1:SER_13:HA         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_13:HBR       1:SER_13:HA         2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HN        1:SER_13:HBS        2.800  5.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HN        1:SER_13:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_14:HBS       1:SER_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
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:HBR       1:SER_14:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_14:HN        1:SER_14:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:SER_14:HN        1:SER_14:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_15:HBS       1:SER_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_15:HBR       1:SER_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_15:HBR       1:SER_15:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_15:HN        1:SER_15:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:SER_15:HN        1:SER_15:HBR        3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_16:HBS       1:SER_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_16:HBR       1:SER_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_16:HBR       1:SER_16:HBS        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_16:HN        1:SER_16:HBS        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_16:HN        1:SER_16:HBR        2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:LEU_17:HN        1:LEU_17:HB*        2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HN        1:LEU_17:HG         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HN        1:LEU_17:HD*        2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HB*       1:LEU_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_17:HG        1:LEU_17:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:LEU_17:HD*       1:LEU_17:HA         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HB*       1:LEU_17:HG         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HB*       1:LEU_17:HD*        2.800  6.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:LEU_17:HG        1:LEU_17:HD*        1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASN_1:HN         1:VAL_2:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_2:HN         1:HIS_3:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_3:HN         1:THR_4:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:THR_4:HN         1:PHE_5:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:PHE_5:HN         1:ARG_6:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ARG_6:HN         1:GLY_7:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:   
1:GLY_7:HN         1:ASP_8:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:ASP_8:HN         1:ASN_9:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:  
1:ASN_9:HN         1:VAL_10:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:VAL_10:HN        1:HIS_11:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:   
1:HIS_11:HN        1:ASN_12:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_12:HN        1:SER_13:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:SER_13:HN        1:SER_14:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:SER_14:HN        1:SER_15:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:SER_15:HN        1:SER_16:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:SER_16:HN        1:LEU_17:HN         1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_2:HN         1:ASN_1:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:HIS_3:HN         1:VAL_2:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_4:HN         1:HIS_3:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:PHE_5:HN         1:THR_4:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HN         1:PHE_5:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:        
1:GLY_7:HN         1:ARG_6:HA          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:      
1:ASP_8:HN         1:GLY_7:HA*         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:      
1:ASN_9:HN         1:ASP_8:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:     
1:VAL_10:HN        1:ASN_9:HA          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:          
1:HIS_11:HN        1:VAL_10:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong:             
1:ASN_12:HN        1:HIS_11:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:         
1:SER_14:HN        1:SER_13:HA         1.800  3.800  2.800 30.00 30.00 1000.000  0.00 !strong: 
1:SER_15:HN        1:SER_14:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:SER_16:HN        1:SER_15:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:  
1:LEU_17:HN        1:SER_16:HA         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium: 
1:ASN_1:HB*        1:VAL_2:HN          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:VAL_2:HB         1:HIS_3:HN          1.800  2.800  2.800 30.00 30.00 1000.000  0.00 !strong:
1:VAL_2:HG*        1:HIS_3:HN          1.800  5.200  2.800 30.00 30.00 1000.000  0.00 !strong:
1:HIS_3:HBS        1:THR_4:HN          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_3:HBR        1:THR_4:HN          2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:THR_4:HB         1:PHE_5:HN          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:THR_4:HG*        1:PHE_5:HN          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:PHE_5:HB*        1:ARG_6:HN          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HB*        1:GLY_7:HN          2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:ARG_6:HG*        1:GLY_7:HN          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ASP_8:HB*        1:ASN_9:HN          2.800  5.500  5.500 30.00 30.00 1000.000  0.00 !medium:
1:ASN_9:HBS        1:VAL_10:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_9:HBR        1:VAL_10:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:VAL_10:HB        1:HIS_11:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:VAL_10:HG*       1:HIS_11:HN         2.800  5.900  3.500 30.00 30.00 1000.000  0.00 !medium:
1:HIS_11:HBS       1:ASN_12:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_11:HBR       1:ASN_12:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_12:HB*       1:SER_13:HN         2.800  4.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_13:HBS       1:SER_14:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_13:HBR       1:SER_14:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_14:HBS       1:SER_15:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_14:HBR       1:SER_15:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_15:HBS       1:SER_16:HN         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_15:HBR       1:SER_16:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_16:HBS       1:LEU_17:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:SER_16:HBR       1:LEU_17:HN         2.800  3.500  3.500 30.00 30.00 1000.000  0.00 !medium:
1:PHE_5:HA         1:ARG_6:HG*         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_3:HA         1:VAL_2:HG*         3.500  5.900  3.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_3:HN         1:ASN_1:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:THR_4:HN         1:VAL_2:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:PHE_5:HN         1:HIS_3:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ARG_6:HN         1:THR_4:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:GLY_7:HN         1:PHE_5:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ASP_8:HN         1:ARG_6:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_9:HN         1:GLY_7:HA*         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:VAL_10:HN        1:ASP_8:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_11:HN        1:ASN_9:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_12:HN        1:VAL_10:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_13:HN        1:HIS_11:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_14:HN        1:ASN_12:HA         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_15:HN        1:SER_13:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_16:HN        1:SER_14:HA         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:LEU_17:HN        1:SER_15:HA         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:THR_4:HN         1:ASN_1:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:PHE_5:HN         1:VAL_2:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ARG_6:HN         1:HIS_3:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:GLY_7:HN         1:THR_4:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASP_8:HN         1:PHE_5:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_9:HN         1:ARG_6:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:VAL_10:HN        1:GLY_7:HA*         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_11:HN        1:ASP_8:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_12:HN        1:ASN_9:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_13:HN        1:VAL_10:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_14:HN        1:HIS_11:HA         3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_15:HN        1:ASN_12:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_16:HN        1:SER_13:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:LEU_17:HN        1:SER_14:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:GLY_7:HN         1:HIS_3:HA          3.500  5.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASP_8:HN         1:THR_4:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:ASN_12:HN        1:ASP_8:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_13:HN        1:ASN_9:HA          3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_14:HN        1:VAL_10:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_15:HN        1:HIS_11:HA         3.500  4.500  3.500 30.00 30.00 1000.000  0.00 !weak:
1:PHE_5:HA         1:VAL_2:HB          3.500  6.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:ASP_8:HA         1:PHE_5:HB*         3.500  6.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:HIS_11:HA        1:ASP_8:HB*         3.500  6.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_13:HA        1:VAL_10:HB         3.500  6.500  5.500 30.00 30.00 1000.000  0.00 !weak:
1:SER_15:HA        1:ASN_12:HB*        3.500  6.500  5.500 30.00 30.00 1000.000  0.00 !weak:
!
#mixing_times
3.000000E+02 
!
#NMR_dihedral
1:ASN_1:CA         1:ASN_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:HIS_3:N          1:HIS_3:CA         178.000 180.000 500.00 500.00 1000.000
1:HIS_3:CA         1:HIS_3:C          1:THR_4:N          1:THR_4:CA         178.000 180.000 500.00 500.00 1000.000
1:THR_4:CA         1:THR_4:C          1:PHE_5:N          1:PHE_5:CA         178.000 180.000 500.00 500.00 1000.000
1:PHE_5:CA         1:PHE_5:C          1:ARG_6:N          1:ARG_6:CA         178.000 180.000 500.00 500.00 1000.000
1:ARG_6:CA         1:ARG_6:C          1:GLY_7:N          1:GLY_7:CA         178.000 180.000 500.00 500.00 1000.000
1:GLY_7:CA         1:GLY_7:C          1:ASP_8:N          1:ASP_8:CA         178.000 180.000 500.00 500.00 1000.000
1:ASP_8:CA         1:ASP_8:C          1: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:VAL_10:N         1:VAL_10:CA        178.000 180.000 500.00 500.00 1000.000
1:VAL_10:CA        1:VAL_10:C         1:HIS_11:N         1:HIS_11:CA        178.000 180.000 500.00 500.00 1000.000
1:HIS_11:CA        1:HIS_11:C         1:ASN_12:N         1:ASN_12:CA        178.000 180.000 500.00 500.00 1000.000
1:ASN_12:CA        1:ASN_12:C         1:SER_13:N         1:SER_13:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_13:CA        1:SER_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:SER_15:N         1:SER_15:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_15:CA        1:SER_15:C         1:SER_16:N         1:SER_16:CA        178.000 180.000 500.00 500.00 1000.000
1:SER_16:CA        1:SER_16:C         1:LEU_17:N         1:LEU_17:CA        178.000 180.000 500.00 500.00 1000.000
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ASN   1           H1       ASN   1  -8.370  -3.331   1.605
    2    H2   ASN   1           H2       ASN   1  -9.499  -4.527   1.487
    3    H3   ASN   1           H3       ASN   1  -9.925  -3.046   2.074
    4    HA   ASN   1           HA       ASN   1  -9.075  -3.690  -0.651
    5    HB2  ASN   1           HB2      ASN   1 -11.350  -3.072  -1.374
    6    HB3  ASN   1           HB3      ASN   1 -11.360  -4.449  -0.269
    7   HD21  ASN   1          HD21      ASN   1 -12.818  -1.432  -0.992
    8   HD22  ASN   1          HD22      ASN   1 -13.694  -1.219   0.508
    9    H    VAL   2           H        VAL   2 -10.004  -0.963   1.525
   10    HA   VAL   2           HA       VAL   2  -9.487   1.075  -0.490
   11    HB   VAL   2           HB       VAL   2  -9.465   1.818   2.376
   12   HG11  VAL   2          HG21      VAL   2  -9.427   3.504   0.546
   13   HG12  VAL   2          HG22      VAL   2 -10.729   3.729   1.738
   14   HG13  VAL   2          HG23      VAL   2 -11.095   3.034   0.141
   15   HG21  VAL   2          HG11      VAL   2 -11.300   0.130   2.443
   16   HG22  VAL   2          HG12      VAL   2 -11.806   1.792   2.828
   17   HG23  VAL   2          HG13      VAL   2 -12.172   1.097   1.231
   18    H    HIS   3           H        HIS   3  -7.360  -0.520   1.878
   19    HA   HIS   3           HA       HIS   3  -5.395   1.353   2.455
   20    HB2  HIS   3           HB3      HIS   3  -5.666  -1.072   3.224
   21    HB3  HIS   3           HB2      HIS   3  -4.745  -1.524   1.778
   22    HD2  HIS   3           HD2      HIS   3  -2.951  -2.509   3.739
   23    HE1  HIS   3           HE1      HIS   3  -1.269   1.218   4.499
   24    HE2  HIS   3           HE2      HIS   3  -0.867  -1.290   4.831
   25    H    THR   4           H        THR   4  -5.602  -0.535  -0.587
   26    HA   THR   4           HA       THR   4  -3.305   0.530  -1.914
   27    HB   THR   4           HB       THR   4  -4.490  -0.272  -3.983
   28    HG1  THR   4           HG1      THR   4  -6.638   0.109  -3.200
   29   HG21  THR   4          HG21      THR   4  -4.532  -2.677  -3.479
   30   HG22  THR   4          HG22      THR   4  -4.448  -2.315  -1.738
   31   HG23  THR   4          HG23      THR   4  -3.088  -1.885  -2.803
   32    H    PHE   5           H        PHE   5  -6.475   1.884  -1.438
   33    HA   PHE   5           HA       PHE   5  -6.268   4.009  -3.416
   34    HB2  PHE   5           HB3      PHE   5  -8.297   2.665  -3.116
   35    HB3  PHE   5           HB2      PHE   5  -8.466   3.296  -1.476
   36    HD1  PHE   5           HD1      PHE   5  -8.360   4.458  -5.056
   37    HD2  PHE   5           HD2      PHE   5  -9.796   5.194  -1.081
   38    HE1  PHE   5           HE1      PHE   5  -9.713   6.348  -5.890
   39    HE2  PHE   5           HE2      PHE   5 -11.140   7.088  -1.920
   40    HZ   PHE   5           HZ       PHE   5 -11.102   7.663  -4.325
   41    H    ARG   6           H        ARG   6  -5.524   3.811   0.030
   42    HA   ARG   6           HA       ARG   6  -5.186   6.766   0.018
   43    HB2  ARG   6           HB3      ARG   6  -6.396   5.153   2.292
   44    HB3  ARG   6           HB2      ARG   6  -6.051   6.893   2.318
   45    HG2  ARG   6           HG2      ARG   6  -7.671   7.306   0.542
   46    HG3  ARG   6           HG3      ARG   6  -7.936   5.572   0.310
   47    HD2  ARG   6           HD2      ARG   6  -9.042   5.396   2.457
   48    HD3  ARG   6           HD3      ARG   6  -8.628   7.077   2.857
   49    HE   ARG   6           HE       ARG   6 -10.065   7.200   0.448
   50   HH11  ARG   6          HH11      ARG   6 -10.811   6.088   3.784
   51   HH12  ARG   6          HH12      ARG   6 -12.514   6.439   3.589
   52   HH21  ARG   6          HH21      ARG   6 -12.232   7.594   0.314
   53   HH22  ARG   6          HH22      ARG   6 -13.299   7.274   1.662
   54    H    GLY   7           H        GLY   7  -3.230   6.050  -0.644
   55    HA2  GLY   7           HA2      GLY   7  -0.988   6.666   0.172
   56    HA3  GLY   7           HA3      GLY   7  -1.244   5.577   1.545
   57    H    ASP   8           H        ASP   8  -2.269   4.516  -1.675
   58    HA   ASP   8           HA       ASP   8  -1.773   2.655  -2.810
   59    HB2  ASP   8           HB2      ASP   8   0.174   2.686  -4.120
   60    HB3  ASP   8           HB3      ASP   8  -0.470   4.313  -3.927
   61    H    ASN   9           H        ASN   9  -1.975   1.875  -0.198
   62    HA   ASN   9           HA       ASN   9  -1.618   0.120   1.174
   63    HB2  ASN   9           HB2      ASN   9  -1.998  -1.016  -1.005
   64    HB3  ASN   9           HB3      ASN   9  -0.255  -1.282  -1.115
   65   HD21  ASN   9          HD21      ASN   9  -3.253  -2.231   0.502
   66   HD22  ASN   9          HD22      ASN   9  -2.614  -3.677   1.250
   67    H    VAL  10           H        VAL  10   0.028   2.119   1.727
   68    HA   VAL  10           HA       VAL  10   1.797   2.765   2.846
   69    HB   VAL  10           HB       VAL  10   1.094   1.171   4.468
   70   HG11  VAL  10          HG21      VAL  10   1.668  -1.003   3.421
   71   HG12  VAL  10          HG22      VAL  10   3.387  -0.655   3.723
   72   HG13  VAL  10          HG23      VAL  10   2.259  -0.821   5.090
   73   HG21  VAL  10          HG11      VAL  10   2.864   2.864   4.879
   74   HG22  VAL  10          HG12      VAL  10   2.959   1.440   5.943
   75   HG23  VAL  10          HG13      VAL  10   4.087   1.606   4.576
   76    H    HIS  11           H        HIS  11   2.229   3.183   0.563
   77    HA   HIS  11           HA       HIS  11   3.724   3.661  -1.071
   78    HB2  HIS  11           HB2      HIS  11   5.724   3.073   1.111
   79    HB3  HIS  11           HB3      HIS  11   6.234   3.573  -0.503
   80    HD2  HIS  11           HD2      HIS  11   7.296   5.388   1.520
   81    HE1  HIS  11           HE1      HIS  11   4.112   8.009   0.981
   82    HE2  HIS  11           HE2      HIS  11   6.496   7.881   1.912
   83    H    ASN  12           H        ASN  12   2.480   1.335  -1.571
   84    HA   ASN  12           HA       ASN  12   2.516  -0.494  -2.878
   85    HB2  ASN  12           HB2      ASN  12   4.078   0.912  -4.308
   86    HB3  ASN  12           HB3      ASN  12   5.403  -0.067  -3.655
   87   HD21  ASN  12          HD21      ASN  12   2.263  -0.311  -5.409
   88   HD22  ASN  12          HD22      ASN  12   2.677  -1.760  -6.299
   89    H    SER  13           H        SER  13   2.549  -0.955  -0.252
   90    HA   SER  13           HA       SER  13   2.964  -2.465   1.400
   91    HB2  SER  13           HB3      SER  13   2.028  -3.991  -0.199
   92    HB3  SER  13           HB2      SER  13   3.619  -4.260  -0.941
   93    HG   SER  13           HG       SER  13   3.042  -5.925   0.549
   94    H    SER  14           H        SER  14   4.559  -0.813   1.973
   95    HA   SER  14           HA       SER  14   6.619  -0.102   2.686
   96    HB2  SER  14           HB2      SER  14   6.207  -2.034   4.185
   97    HB3  SER  14           HB3      SER  14   7.115  -3.083   3.074
   98    HG   SER  14           HG       SER  14   8.418  -2.289   4.813
   99    H    SER  15           H        SER  15   6.359  -0.118  -0.192
  100    HA   SER  15           HA       SER  15   7.690   0.124  -2.094
  101    HB2  SER  15           HB3      SER  15   9.384   1.107  -0.417
  102    HB3  SER  15           HB2      SER  15  10.206  -0.466  -0.505
  103    HG   SER  15           HG       SER  15  11.034   1.057  -2.039
  104    H    SER  16           H        SER  16   7.738  -2.862  -0.300
  105    HA   SER  16           HA       SER  16   7.771  -4.607  -2.570
  106    HB2  SER  16           HB3      SER  16  10.312  -3.808  -2.252
  107    HB3  SER  16           HB2      SER  16  10.287  -4.970  -0.909
  108    HG   SER  16           HG       SER  16  10.974  -5.927  -2.898
  109    H    LEU  17           H        LEU  17   8.583  -4.297   0.962
  110    HA   LEU  17           HA       LEU  17   8.013  -7.112   1.523
  111    HB2  LEU  17           HB2      LEU  17   8.573  -4.789   3.386
  112    HB3  LEU  17           HB3      LEU  17   8.372  -6.459   3.918
  113    HG   LEU  17           HG       LEU  17  10.564  -5.509   2.027
  114   HD11  LEU  17          HD11      LEU  17  10.776  -4.463   4.272
  115   HD12  LEU  17          HD12      LEU  17  10.786  -6.084   5.008
  116   HD13  LEU  17          HD13      LEU  17  12.106  -5.592   3.920
  117   HD21  LEU  17          HD21      LEU  17  10.065  -7.938   1.841
  118   HD22  LEU  17          HD22      LEU  17  11.690  -7.626   2.496
  119   HD23  LEU  17          HD23      LEU  17  10.371  -8.118   3.585
  120    HXT  LEU  17           HXT      LEU  17   4.572  -6.986   2.181
  Start of MODEL    2
    1    H1   ASN   1           H1       ASN   1  -7.901   6.835  -8.131
    2    H2   ASN   1           H2       ASN   1  -9.446   6.259  -8.099
    3    H3   ASN   1           H3       ASN   1  -9.129   7.797  -7.596
    4    HA   ASN   1           HA       ASN   1  -7.860   7.022  -5.745
    5    HB2  ASN   1           HB2      ASN   1 -10.677   5.924  -6.050
    6    HB3  ASN   1           HB3      ASN   1  -9.769   5.731  -4.545
    7   HD21  ASN   1          HD21      ASN   1  -9.190   7.717  -3.322
    8   HD22  ASN   1          HD22      ASN   1 -10.167   9.156  -3.516
    9    H    VAL   2           H        VAL   2  -6.196   5.731  -7.041
   10    HA   VAL   2           HA       VAL   2  -6.361   2.830  -6.333
   11    HB   VAL   2           HB       VAL   2  -5.284   4.061  -8.886
   12   HG11  VAL   2          HG11      VAL   2  -3.698   2.309  -8.100
   13   HG12  VAL   2          HG12      VAL   2  -4.482   1.918  -9.650
   14   HG13  VAL   2          HG13      VAL   2  -5.028   1.127  -8.151
   15   HG21  VAL   2          HG21      VAL   2  -7.729   3.575  -8.901
   16   HG22  VAL   2          HG22      VAL   2  -7.357   1.858  -8.614
   17   HG23  VAL   2          HG23      VAL   2  -6.811   2.649 -10.112
   18    H    HIS   3           H        HIS   3  -3.868   5.201  -7.512
   19    HA   HIS   3           HA       HIS   3  -1.912   4.396  -5.525
   20    HB2  HIS   3           HB3      HIS   3  -1.480   5.367  -7.882
   21    HB3  HIS   3           HB2      HIS   3  -1.789   6.953  -7.148
   22    HD2  HIS   3           HD2      HIS   3  -0.109   7.648  -4.996
   23    HE1  HIS   3           HE1      HIS   3   3.029   5.221  -6.255
   24    HE2  HIS   3           HE2      HIS   3   2.473   7.151  -4.664
   25    H    THR   4           H        THR   4  -4.196   7.173  -5.820
   26    HA   THR   4           HA       THR   4  -3.554   7.981  -3.043
   27    HB   THR   4           HB       THR   4  -3.418   9.733  -4.735
   28    HG1  THR   4           HG1      THR   4  -4.628  11.227  -3.534
   29   HG21  THR   4          HG21      THR   4  -5.406  10.786  -5.727
   30   HG22  THR   4          HG22      THR   4  -5.196   9.126  -6.335
   31   HG23  THR   4          HG23      THR   4  -6.430   9.472  -5.099
   32    H    PHE   5           H        PHE   5  -4.822   5.478  -3.333
   33    HA   PHE   5           HA       PHE   5  -7.677   5.733  -2.749
   34    HB2  PHE   5           HB2      PHE   5  -6.868   3.821  -4.042
   35    HB3  PHE   5           HB3      PHE   5  -5.822   3.318  -2.714
   36    HD1  PHE   5           HD1      PHE   5  -9.508   4.243  -2.804
   37    HD2  PHE   5           HD2      PHE   5  -6.551   1.249  -1.964
   38    HE1  PHE   5           HE1      PHE   5 -11.273   2.719  -1.995
   39    HE2  PHE   5           HE2      PHE   5  -8.327  -0.281  -1.191
   40    HZ   PHE   5           HZ       PHE   5 -10.686   0.452  -1.207
   41    H    ARG   6           H        ARG   6  -5.109   4.097  -0.928
   42    HA   ARG   6           HA       ARG   6  -5.725   5.630   1.562
   43    HB2  ARG   6           HB2      ARG   6  -5.424   2.600   1.332
   44    HB3  ARG   6           HB3      ARG   6  -5.620   3.505   2.846
   45    HG2  ARG   6           HG2      ARG   6  -7.866   4.123   2.306
   46    HG3  ARG   6           HG3      ARG   6  -7.682   3.642   0.612
   47    HD2  ARG   6           HD3      ARG   6  -7.677   1.301   1.213
   48    HD3  ARG   6           HD2      ARG   6  -7.616   1.699   2.943
   49    HE   ARG   6           HE       ARG   6  -9.928   2.950   1.982
   50   HH11  ARG   6          HH11      ARG   6  -8.801  -0.460   2.159
   51   HH12  ARG   6          HH12      ARG   6 -10.439  -1.066   2.242
   52   HH21  ARG   6          HH21      ARG   6 -11.952   2.068   2.086
   53   HH22  ARG   6          HH22      ARG   6 -12.186   0.339   2.201
   54    H    GLY   7           H        GLY   7  -3.685   6.176  -0.202
   55    HA2  GLY   7           HA2      GLY   7  -1.446   6.785  -0.077
   56    HA3  GLY   7           HA3      GLY   7  -1.292   5.893   1.444
   57    H    ASP   8           H        ASP   8  -2.398   4.396  -1.607
   58    HA   ASP   8           HA       ASP   8  -1.637   2.658  -2.831
   59    HB2  ASP   8           HB2      ASP   8  -0.105   4.554  -3.488
   60    HB3  ASP   8           HB3      ASP   8   1.157   3.757  -2.539
   61    H    ASN   9           H        ASN   9  -2.013   1.895  -0.115
   62    HA   ASN   9           HA       ASN   9  -1.625   0.239   1.353
   63    HB2  ASN   9           HB3      ASN   9  -2.153  -0.968  -0.752
   64    HB3  ASN   9           HB2      ASN   9  -0.426  -1.296  -0.936
   65   HD21  ASN   9          HD21      ASN   9  -3.304  -1.991   1.068
   66   HD22  ASN   9          HD22      ASN   9  -2.666  -3.459   1.776
   67    H    VAL  10           H        VAL  10   0.065   2.174   1.800
   68    HA   VAL  10           HA       VAL  10   1.835   2.822   2.890
   69    HB   VAL  10           HB       VAL  10   1.146   1.215   4.525
   70   HG11  VAL  10          HG11      VAL  10   1.816  -0.951   3.515
   71   HG12  VAL  10          HG12      VAL  10   2.394  -0.717   5.182
   72   HG13  VAL  10          HG13      VAL  10   3.517  -0.524   3.815
   73   HG21  VAL  10          HG21      VAL  10   2.849   2.981   4.920
   74   HG22  VAL  10          HG22      VAL  10   2.997   1.576   6.002
   75   HG23  VAL  10          HG23      VAL  10   4.121   1.769   4.635
   76    H    HIS  11           H        HIS  11   2.261   3.262   0.640
   77    HA   HIS  11           HA       HIS  11   3.750   3.771  -0.989
   78    HB2  HIS  11           HB2      HIS  11   5.765   3.118   1.158
   79    HB3  HIS  11           HB3      HIS  11   6.261   3.661  -0.446
   80    HD2  HIS  11           HD2      HIS  11   7.347   5.413   1.619
   81    HE1  HIS  11           HE1      HIS  11   4.168   8.059   1.179
   82    HE2  HIS  11           HE2      HIS  11   6.558   7.898   2.088
   83    H    ASN  12           H        ASN  12   2.509   1.506  -1.567
   84    HA   ASN  12           HA       ASN  12   2.493  -0.252  -2.956
   85    HB2  ASN  12           HB2      ASN  12   4.261   1.204  -4.214
   86    HB3  ASN  12           HB3      ASN  12   5.385  -0.074  -3.728
   87   HD21  ASN  12          HD21      ASN  12   4.995  -2.286  -4.549
   88   HD22  ASN  12          HD22      ASN  12   4.065  -2.512  -6.014
   89    H    SER  13           H        SER  13   2.417  -0.871  -0.378
   90    HA   SER  13           HA       SER  13   2.787  -2.481   1.196
   91    HB2  SER  13           HB2      SER  13   2.922  -4.753   0.584
   92    HB3  SER  13           HB3      SER  13   2.017  -3.939  -0.706
   93    HG   SER  13           HG       SER  13   3.892  -5.513  -1.186
   94    H    SER  14           H        SER  14   4.388  -0.845   1.918
   95    HA   SER  14           HA       SER  14   6.443  -0.204   2.717
   96    HB2  SER  14           HB2      SER  14   5.941  -2.207   4.099
   97    HB3  SER  14           HB3      SER  14   6.882  -3.208   2.973
   98    HG   SER  14           HG       SER  14   8.122  -2.518   4.799
   99    H    SER  15           H        SER  15   6.285  -0.095  -0.179
  100    HA   SER  15           HA       SER  15   7.697   0.194  -2.018
  101    HB2  SER  15           HB2      SER  15   9.305   1.118  -0.233
  102    HB3  SER  15           HB3      SER  15  10.134  -0.451  -0.328
  103    HG   SER  15           HG       SER  15  11.035   1.120  -1.770
  104    H    SER  16           H        SER  16   7.607  -2.858  -0.358
  105    HA   SER  16           HA       SER  16   7.836  -4.476  -2.717
  106    HB2  SER  16           HB2      SER  16  10.338  -3.765  -2.084
  107    HB3  SER  16           HB3      SER  16  10.152  -5.010  -0.830
  108    HG   SER  16           HG       SER  16  11.015  -5.857  -2.802
  109    H    LEU  17           H        LEU  17   8.293  -4.430   0.900
  110    HA   LEU  17           HA       LEU  17   7.491  -7.226   1.154
  111    HB2  LEU  17           HB3      LEU  17   8.125  -5.159   3.273
  112    HB3  LEU  17           HB2      LEU  17   7.740  -6.849   3.605
  113    HG   LEU  17           HG       LEU  17  10.123  -5.959   1.937
  114   HD11  LEU  17          HD21      LEU  17  10.305  -5.150   4.280
  115   HD12  LEU  17          HD22      LEU  17  10.101  -6.822   4.856
  116   HD13  LEU  17          HD23      LEU  17  11.530  -6.381   3.889
  117   HD21  LEU  17          HD11      LEU  17   9.387  -8.292   1.492
  118   HD22  LEU  17          HD12      LEU  17  10.992  -8.221   2.256
  119   HD23  LEU  17          HD13      LEU  17   9.565  -8.663   3.224
  120    HXT  LEU  17           HXT      LEU  17   4.295  -5.480   2.888
  Start of MODEL    3
    1    H1   ASN   1           H1       ASN   1  -4.896   7.110  -9.395
    2    H2   ASN   1           H2       ASN   1  -5.946   7.504 -10.603
    3    H3   ASN   1           H3       ASN   1  -5.568   5.923 -10.322
    4    HA   ASN   1           HA       ASN   1  -7.051   7.723  -8.548
    5    HB2  ASN   1           HB2      ASN   1  -7.943   5.392 -10.262
    6    HB3  ASN   1           HB3      ASN   1  -8.919   6.008  -8.921
    7   HD21  ASN   1          HD21      ASN   1  -8.148   6.365 -12.270
    8   HD22  ASN   1          HD22      ASN   1  -9.031   7.847 -12.555
    9    H    VAL   2           H        VAL   2  -6.033   4.265  -8.899
   10    HA   VAL   2           HA       VAL   2  -6.582   3.570  -6.166
   11    HB   VAL   2           HB       VAL   2  -4.592   2.113  -7.877
   12   HG11  VAL   2          HG11      VAL   2  -4.819   1.369  -5.508
   13   HG12  VAL   2          HG12      VAL   2  -5.198   0.112  -6.709
   14   HG13  VAL   2          HG13      VAL   2  -6.514   0.944  -5.847
   15   HG21  VAL   2          HG21      VAL   2  -6.644   2.381  -9.270
   16   HG22  VAL   2          HG22      VAL   2  -6.247   0.693  -8.871
   17   HG23  VAL   2          HG23      VAL   2  -7.563   1.525  -8.009
   18    H    HIS   3           H        HIS   3  -3.591   4.942  -7.638
   19    HA   HIS   3           HA       HIS   3  -1.767   4.434  -5.523
   20    HB2  HIS   3           HB2      HIS   3  -1.336   5.371  -7.871
   21    HB3  HIS   3           HB3      HIS   3  -1.753   6.961  -7.201
   22    HD2  HIS   3           HD2      HIS   3  -0.141   7.854  -5.081
   23    HE1  HIS   3           HE1      HIS   3   3.114   5.460  -6.080
   24    HE2  HIS   3           HE2      HIS   3   2.441   7.462  -4.629
   25    H    THR   4           H        THR   4  -4.148   7.115  -5.856
   26    HA   THR   4           HA       THR   4  -3.564   7.961  -3.080
   27    HB   THR   4           HB       THR   4  -3.468   9.699  -4.803
   28    HG1  THR   4           HG1      THR   4  -4.696  11.174  -3.594
   29   HG21  THR   4          HG21      THR   4  -5.492  10.702  -5.772
   30   HG22  THR   4          HG22      THR   4  -5.257   9.043  -6.371
   31   HG23  THR   4          HG23      THR   4  -6.479   9.373  -5.119
   32    H    PHE   5           H        PHE   5  -4.836   5.395  -3.466
   33    HA   PHE   5           HA       PHE   5  -7.675   5.652  -2.842
   34    HB2  PHE   5           HB2      PHE   5  -6.959   3.728  -4.141
   35    HB3  PHE   5           HB3      PHE   5  -5.882   3.199  -2.847
   36    HD1  PHE   5           HD1      PHE   5  -9.562   4.105  -3.106
   37    HD2  PHE   5           HD2      PHE   5  -6.620   1.277  -1.780
   38    HE1  PHE   5           HE1      PHE   5 -11.349   2.665  -2.196
   39    HE2  PHE   5           HE2      PHE   5  -8.415  -0.172  -0.902
   40    HZ   PHE   5           HZ       PHE   5 -10.777   0.527  -1.096
   41    H    ARG   6           H        ARG   6  -5.121   3.986  -1.030
   42    HA   ARG   6           HA       ARG   6  -5.732   5.533   1.447
   43    HB2  ARG   6           HB3      ARG   6  -5.503   2.495   1.284
   44    HB3  ARG   6           HB2      ARG   6  -5.653   3.443   2.778
   45    HG2  ARG   6           HG2      ARG   6  -7.869   4.121   2.265
   46    HG3  ARG   6           HG3      ARG   6  -7.723   3.631   0.568
   47    HD2  ARG   6           HD2      ARG   6  -9.067   1.986   1.496
   48    HD3  ARG   6           HD3      ARG   6  -7.461   1.240   1.488
   49    HE   ARG   6           HE       ARG   6  -7.859   2.481   4.023
   50   HH11  ARG   6          HH11      ARG   6  -8.403   1.295   5.812
   51   HH12  ARG   6          HH12      ARG   6  -9.133  -0.288   5.666
   52   HH21  ARG   6          HH21      ARG   6  -9.157  -0.327   2.188
   53   HH22  ARG   6          HH22      ARG   6  -9.552  -1.189   3.658
   54    H    GLY   7           H        GLY   7  -3.722   6.126  -0.237
   55    HA2  GLY   7           HA2      GLY   7  -1.490   6.736  -0.125
   56    HA3  GLY   7           HA3      GLY   7  -1.333   5.845   1.395
   57    H    ASP   8           H        ASP   8  -2.373   4.351  -1.690
   58    HA   ASP   8           HA       ASP   8  -1.552   2.634  -2.911
   59    HB2  ASP   8           HB2      ASP   8  -0.060   4.540  -3.551
   60    HB3  ASP   8           HB3      ASP   8   1.195   3.831  -2.527
   61    H    ASN   9           H        ASN   9  -1.992   1.841  -0.214
   62    HA   ASN   9           HA       ASN   9  -1.611   0.185   1.259
   63    HB2  ASN   9           HB3      ASN   9  -2.082  -1.012  -0.865
   64    HB3  ASN   9           HB2      ASN   9  -0.348  -1.320  -1.016
   65   HD21  ASN   9          HD21      ASN   9  -3.256  -2.062   0.924
   66   HD22  ASN   9          HD22      ASN   9  -2.618  -3.528   1.633
   67    H    VAL  10           H        VAL  10   0.061   2.143   1.737
   68    HA   VAL  10           HA       VAL  10   1.810   2.803   2.856
   69    HB   VAL  10           HB       VAL  10   1.096   1.210   4.489
   70   HG11  VAL  10          HG11      VAL  10   1.764  -0.965   3.499
   71   HG12  VAL  10          HG12      VAL  10   2.317  -0.728   5.173
   72   HG13  VAL  10          HG13      VAL  10   3.464  -0.550   3.824
   73   HG21  VAL  10          HG21      VAL  10   2.803   2.968   4.900
   74   HG22  VAL  10          HG22      VAL  10   2.925   1.568   5.992
   75   HG23  VAL  10          HG23      VAL  10   4.072   1.746   4.643
   76    H    HIS  11           H        HIS  11   2.272   3.217   0.596
   77    HA   HIS  11           HA       HIS  11   3.787   3.701  -1.020
   78    HB2  HIS  11           HB2      HIS  11   5.759   3.110   1.186
   79    HB3  HIS  11           HB3      HIS  11   6.289   3.620  -0.418
   80    HD2  HIS  11           HD2      HIS  11   7.316   5.427   1.629
   81    HE1  HIS  11           HE1      HIS  11   4.128   8.039   1.061
   82    HE2  HIS  11           HE2      HIS  11   6.501   7.916   2.021
   83    H    ASN  12           H        ASN  12   2.573   1.409  -1.567
   84    HA   ASN  12           HA       ASN  12   2.602  -0.382  -2.916
   85    HB2  ASN  12           HB3      ASN  12   4.284   1.020  -4.256
   86    HB3  ASN  12           HB2      ASN  12   5.518  -0.075  -3.606
   87   HD21  ASN  12          HD21      ASN  12   2.433  -0.034  -5.466
   88   HD22  ASN  12          HD22      ASN  12   2.772  -1.485  -6.384
   89    H    SER  13           H        SER  13   2.505  -0.929  -0.312
   90    HA   SER  13           HA       SER  13   2.866  -2.492   1.308
   91    HB2  SER  13           HB2      SER  13   3.006  -4.781   0.760
   92    HB3  SER  13           HB3      SER  13   2.111  -4.005  -0.561
   93    HG   SER  13           HG       SER  13   3.996  -5.590  -0.976
   94    H    SER  14           H        SER  14   4.451  -0.836   1.998
   95    HA   SER  14           HA       SER  14   6.495  -0.162   2.794
   96    HB2  SER  14           HB2      SER  14   5.998  -2.130   4.225
   97    HB3  SER  14           HB3      SER  14   6.953  -3.154   3.131
   98    HG   SER  14           HG       SER  14   8.178  -2.408   4.945
   99    H    SER  15           H        SER  15   6.353  -0.129  -0.105
  100    HA   SER  15           HA       SER  15   7.771   0.124  -1.944
  101    HB2  SER  15           HB3      SER  15   9.372   1.099  -0.175
  102    HB3  SER  15           HB2      SER  15  10.206  -0.468  -0.233
  103    HG   SER  15           HG       SER  15  11.105   1.072  -1.709
  104    H    SER  16           H        SER  16   7.695  -2.882  -0.204
  105    HA   SER  16           HA       SER  16   7.922  -4.569  -2.511
  106    HB2  SER  16           HB3      SER  16  10.428  -3.825  -1.920
  107    HB3  SER  16           HB2      SER  16  10.255  -5.033  -0.629
  108    HG   SER  16           HG       SER  16  11.109  -5.934  -2.579
  109    H    LEU  17           H        LEU  17   8.414  -4.402   1.096
  110    HA   LEU  17           HA       LEU  17   7.591  -7.204   1.458
  111    HB2  LEU  17           HB2      LEU  17   8.275  -5.039   3.469
  112    HB3  LEU  17           HB3      LEU  17   7.877  -6.701   3.906
  113    HG   LEU  17           HG       LEU  17  10.258  -5.898   2.180
  114   HD11  LEU  17          HD21      LEU  17  10.447  -4.989   4.486
  115   HD12  LEU  17          HD22      LEU  17  11.673  -6.233   4.143
  116   HD13  LEU  17          HD23      LEU  17  10.251  -6.635   5.134
  117   HD21  LEU  17          HD11      LEU  17   9.525  -8.250   1.839
  118   HD22  LEU  17          HD12      LEU  17   9.710  -8.545   3.584
  119   HD23  LEU  17          HD13      LEU  17  11.133  -8.143   2.593
  120    HXT  LEU  17           HXT      LEU  17   4.129  -6.663   1.826
  Start of MODEL    4
    1    H1   ASN   1           H1       ASN   1  -8.635  -1.853   3.258
    2    H2   ASN   1           H2       ASN   1 -10.280  -1.832   3.376
    3    H3   ASN   1           H3       ASN   1  -9.467  -3.266   3.438
    4    HA   ASN   1           HA       ASN   1  -8.759  -3.090   1.212
    5    HB2  ASN   1           HB2      ASN   1 -10.967  -4.137   1.752
    6    HB3  ASN   1           HB3      ASN   1 -11.759  -2.597   1.384
    7   HD21  ASN   1          HD21      ASN   1 -12.280  -2.137  -0.772
    8   HD22  ASN   1          HD22      ASN   1 -11.832  -3.160  -2.118
    9    H    VAL   2           H        VAL   2 -11.234  -0.465   1.505
   10    HA   VAL   2           HA       VAL   2  -9.956   1.161  -0.517
   11    HB   VAL   2           HB       VAL   2 -11.878   2.295   1.475
   12   HG11  VAL   2          HG21      VAL   2 -10.876   3.815  -0.224
   13   HG12  VAL   2          HG22      VAL   2 -12.654   3.742  -0.258
   14   HG13  VAL   2          HG23      VAL   2 -11.704   2.876  -1.490
   15   HG21  VAL   2          HG11      VAL   2 -12.956   0.172   0.730
   16   HG22  VAL   2          HG12      VAL   2 -12.900   0.781  -0.942
   17   HG23  VAL   2          HG13      VAL   2 -13.851   1.646   0.289
   18    H    HIS   3           H        HIS   3  -9.545   1.072   3.054
   19    HA   HIS   3           HA       HIS   3  -8.336   3.604   3.471
   20    HB2  HIS   3           HB2      HIS   3  -9.087   1.894   5.209
   21    HB3  HIS   3           HB3      HIS   3  -7.535   1.073   4.946
   22    HD2  HIS   3           HD2      HIS   3  -8.056   4.934   5.033
   23    HE1  HIS   3           HE1      HIS   3  -5.629   3.981   8.278
   24    HE2  HIS   3           HE2      HIS   3  -6.628   5.973   7.010
   25    H    THR   4           H        THR   4  -6.842   0.559   2.340
   26    HA   THR   4           HA       THR   4  -4.213   1.793   1.894
   27    HB   THR   4           HB       THR   4  -3.679  -0.531   1.057
   28    HG1  THR   4           HG1      THR   4  -5.856  -1.115   0.524
   29   HG21  THR   4          HG21      THR   4  -3.703  -1.668   3.238
   30   HG22  THR   4          HG22      THR   4  -3.142   0.016   3.370
   31   HG23  THR   4          HG23      THR   4  -4.793  -0.414   3.877
   32    H    PHE   5           H        PHE   5  -6.884   2.412   0.219
   33    HA   PHE   5           HA       PHE   5  -6.174   1.762  -2.509
   34    HB2  PHE   5           HB3      PHE   5  -8.525   2.012  -1.697
   35    HB3  PHE   5           HB2      PHE   5  -8.243   3.749  -1.588
   36    HD1  PHE   5           HD1      PHE   5  -7.869   1.034  -4.201
   37    HD2  PHE   5           HD2      PHE   5  -9.128   5.034  -3.299
   38    HE1  PHE   5           HE1      PHE   5  -8.620   1.329  -6.536
   39    HE2  PHE   5           HE2      PHE   5  -9.873   5.323  -5.635
   40    HZ   PHE   5           HZ       PHE   5  -9.620   3.472  -7.253
   41    H    ARG   6           H        ARG   6  -6.315   4.808  -0.696
   42    HA   ARG   6           HA       ARG   6  -4.813   6.162  -2.799
   43    HB2  ARG   6           HB3      ARG   6  -6.134   7.436  -0.411
   44    HB3  ARG   6           HB2      ARG   6  -5.566   8.224  -1.895
   45    HG2  ARG   6           HG2      ARG   6  -7.191   6.700  -3.171
   46    HG3  ARG   6           HG3      ARG   6  -7.877   6.253  -1.607
   47    HD2  ARG   6           HD2      ARG   6  -7.812   9.067  -2.733
   48    HD3  ARG   6           HD3      ARG   6  -9.192   7.960  -2.849
   49    HE   ARG   6           HE       ARG   6  -8.484   8.207  -0.100
   50   HH11  ARG   6          HH11      ARG   6  -9.905  10.281  -2.672
   51   HH12  ARG   6          HH12      ARG   6 -10.768  11.254  -1.501
   52   HH21  ARG   6          HH21      ARG   6  -9.621   9.505   1.283
   53   HH22  ARG   6          HH22      ARG   6 -10.609  10.821   0.690
   54    H    GLY   7           H        GLY   7  -4.097   5.004   0.341
   55    HA2  GLY   7           HA2      GLY   7  -1.572   6.502   0.590
   56    HA3  GLY   7           HA3      GLY   7  -2.124   5.171   1.631
   57    H    ASP   8           H        ASP   8  -2.550   3.934  -1.365
   58    HA   ASP   8           HA       ASP   8  -1.703   2.430  -2.729
   59    HB2  ASP   8           HB3      ASP   8   0.918   3.884  -2.353
   60    HB3  ASP   8           HB2      ASP   8   0.624   2.622  -3.557
   61    H    ASN   9           H        ASN   9  -2.129   1.515  -0.140
   62    HA   ASN   9           HA       ASN   9  -1.719  -0.198   1.265
   63    HB2  ASN   9           HB2      ASN   9  -2.055  -1.338  -0.877
   64    HB3  ASN   9           HB3      ASN   9  -0.305  -1.490  -1.059
   65   HD21  ASN   9          HD21      ASN   9  -3.151  -2.602   0.782
   66   HD22  ASN   9          HD22      ASN   9  -2.394  -4.043   1.423
   67    H    VAL  10           H        VAL  10  -0.226   1.826   1.923
   68    HA   VAL  10           HA       VAL  10   1.407   2.556   3.154
   69    HB   VAL  10           HB       VAL  10   0.744   0.795   4.649
   70   HG11  VAL  10          HG11      VAL  10   1.716  -1.234   3.597
   71   HG12  VAL  10          HG12      VAL  10   3.335  -0.652   4.053
   72   HG13  VAL  10          HG13      VAL  10   2.138  -1.034   5.315
   73   HG21  VAL  10          HG21      VAL  10   2.217   2.700   5.264
   74   HG22  VAL  10          HG22      VAL  10   2.430   1.259   6.286
   75   HG23  VAL  10          HG23      VAL  10   3.627   1.640   5.025
   76    H    HIS  11           H        HIS  11   1.948   3.147   0.967
   77    HA   HIS  11           HA       HIS  11   3.511   3.892  -0.493
   78    HB2  HIS  11           HB2      HIS  11   4.679   4.388   1.757
   79    HB3  HIS  11           HB3      HIS  11   5.790   3.083   1.305
   80    HD2  HIS  11           HD2      HIS  11   7.426   5.412   1.534
   81    HE1  HIS  11           HE1      HIS  11   6.756   6.550  -2.411
   82    HE2  HIS  11           HE2      HIS  11   8.327   6.954  -0.425
   83    H    ASN  12           H        ASN  12   2.468   1.624  -1.352
   84    HA   ASN  12           HA       ASN  12   2.677  -0.030  -2.859
   85    HB2  ASN  12           HB3      ASN  12   4.300   1.574  -3.979
   86    HB3  ASN  12           HB2      ASN  12   5.599   0.585  -3.298
   87   HD21  ASN  12          HD21      ASN  12   2.875   0.592  -5.620
   88   HD22  ASN  12          HD22      ASN  12   3.431  -0.789  -6.539
   89    H    SER  13           H        SER  13   2.471  -0.849  -0.319
   90    HA   SER  13           HA       SER  13   2.847  -2.553   1.147
   91    HB2  SER  13           HB3      SER  13   3.214  -4.759   0.395
   92    HB3  SER  13           HB2      SER  13   2.346  -3.920  -0.904
   93    HG   SER  13           HG       SER  13   4.374  -5.307  -1.340
   94    H    SER  14           H        SER  14   4.241  -0.876   2.148
   95    HA   SER  14           HA       SER  14   6.181  -0.150   3.127
   96    HB2  SER  14           HB3      SER  14   5.735  -2.321   4.275
   97    HB3  SER  14           HB2      SER  14   6.885  -3.106   3.172
   98    HG   SER  14           HG       SER  14   7.863  -2.470   5.168
   99    H    SER  15           H        SER  15   6.217   0.060   0.166
  100    HA   SER  15           HA       SER  15   7.730   0.494  -1.575
  101    HB2  SER  15           HB2      SER  15   8.827   1.804   0.344
  102    HB3  SER  15           HB3      SER  15   9.971   0.452   0.480
  103    HG   SER  15           HG       SER  15  10.743   2.132  -0.910
  104    H    SER  16           H        SER  16   7.692  -2.484  -0.089
  105    HA   SER  16           HA       SER  16   9.193  -3.880  -2.173
  106    HB2  SER  16           HB3      SER  16  10.723  -4.955  -0.417
  107    HB3  SER  16           HB2      SER  16  11.037  -3.234  -0.690
  108    HG   SER  16           HG       SER  16  10.985  -3.275   1.447
  109    H    LEU  17           H        LEU  17   8.211  -4.519   1.290
  110    HA   LEU  17           HA       LEU  17   5.903  -6.060   0.506
  111    HB2  LEU  17           HB2      LEU  17   6.491  -8.241   1.519
  112    HB3  LEU  17           HB3      LEU  17   7.233  -7.892  -0.038
  113    HG   LEU  17           HG       LEU  17   8.893  -7.345   2.383
  114   HD11  LEU  17          HD11      LEU  17   7.793  -9.491   2.990
  115   HD12  LEU  17          HD12      LEU  17   9.545  -9.663   2.733
  116   HD13  LEU  17          HD13      LEU  17   8.404 -10.209   1.480
  117   HD21  LEU  17          HD21      LEU  17   9.806  -7.041   0.090
  118   HD22  LEU  17          HD22      LEU  17  10.719  -8.236   1.043
  119   HD23  LEU  17          HD23      LEU  17   9.577  -8.781  -0.210
  120    HXT  LEU  17           HXT      LEU  17   6.688  -5.579   4.468
  Start of MODEL    5
    1    H1   ASN   1           H1       ASN   1 -11.323   2.303  -2.013
    2    H2   ASN   1           H2       ASN   1 -11.976   1.940  -3.483
    3    H3   ASN   1           H3       ASN   1 -11.006   0.847  -2.718
    4    HA   ASN   1           HA       ASN   1  -9.107   2.227  -2.929
    5    HB2  ASN   1           HB2      ASN   1 -10.676   1.606  -5.448
    6    HB3  ASN   1           HB3      ASN   1  -9.049   2.294  -5.530
    7   HD21  ASN   1          HD21      ASN   1 -10.923  -0.623  -5.107
    8   HD22  ASN   1          HD22      ASN   1  -9.572  -1.710  -4.876
    9    H    VAL   2           H        VAL   2 -10.464   4.201  -1.730
   10    HA   VAL   2           HA       VAL   2 -10.939   6.493  -3.512
   11    HB   VAL   2           HB       VAL   2 -10.986   6.257  -0.479
   12   HG11  VAL   2          HG11      VAL   2 -10.502   8.605  -1.168
   13   HG12  VAL   2          HG12      VAL   2 -12.063   8.421  -0.333
   14   HG13  VAL   2          HG13      VAL   2 -12.016   8.612  -2.102
   15   HG21  VAL   2          HG21      VAL   2 -12.836   5.022  -1.616
   16   HG22  VAL   2          HG22      VAL   2 -13.359   6.551  -2.361
   17   HG23  VAL   2          HG23      VAL   2 -13.407   6.361  -0.591
   18    H    HIS   3           H        HIS   3  -8.740   6.045  -0.704
   19    HA   HIS   3           HA       HIS   3  -6.732   7.970  -1.647
   20    HB2  HIS   3           HB2      HIS   3  -7.639   7.366   0.717
   21    HB3  HIS   3           HB3      HIS   3  -6.603   5.933   0.621
   22    HD2  HIS   3           HD2      HIS   3  -5.012   8.954  -1.006
   23    HE1  HIS   3           HE1      HIS   3  -3.465   8.900   2.859
   24    HE2  HIS   3           HE2      HIS   3  -3.157  10.009   0.568
   25    H    THR   4           H        THR   4  -7.251   5.108  -2.945
   26    HA   THR   4           HA       THR   4  -6.267   3.662  -4.208
   27    HB   THR   4           HB       THR   4  -4.191   3.784  -5.129
   28    HG1  THR   4           HG1      THR   4  -2.489   4.988  -4.359
   29   HG21  THR   4          HG21      THR   4  -3.885   6.099  -5.875
   30   HG22  THR   4          HG22      THR   4  -5.587   5.581  -5.938
   31   HG23  THR   4          HG23      THR   4  -5.029   6.647  -4.626
   32    H    PHE   5           H        PHE   5  -7.207   2.625  -2.143
   33    HA   PHE   5           HA       PHE   5  -7.245   0.858  -0.771
   34    HB2  PHE   5           HB2      PHE   5  -6.108  -0.222  -2.832
   35    HB3  PHE   5           HB3      PHE   5  -4.686  -0.329  -1.781
   36    HD1  PHE   5           HD1      PHE   5  -8.199  -1.456  -2.254
   37    HD2  PHE   5           HD2      PHE   5  -4.631  -1.920   0.082
   38    HE1  PHE   5           HE1      PHE   5  -9.152  -3.473  -1.192
   39    HE2  PHE   5           HE2      PHE   5  -5.589  -3.934   1.140
   40    HZ   PHE   5           HZ       PHE   5  -7.845  -4.716   0.498
   41    H    ARG   6           H        ARG   6  -6.697   2.953   0.506
   42    HA   ARG   6           HA       ARG   6  -6.034   3.800   2.471
   43    HB2  ARG   6           HB2      ARG   6  -5.174   0.988   3.154
   44    HB3  ARG   6           HB3      ARG   6  -5.360   2.319   4.311
   45    HG2  ARG   6           HG3      ARG   6  -7.559   1.863   4.503
   46    HG3  ARG   6           HG2      ARG   6  -7.779   2.142   2.767
   47    HD2  ARG   6           HD2      ARG   6  -7.236  -0.221   2.300
   48    HD3  ARG   6           HD3      ARG   6  -6.988  -0.515   4.034
   49    HE   ARG   6           HE       ARG   6  -9.594   0.591   3.676
   50   HH11  ARG   6          HH11      ARG   6  -7.890  -2.490   2.945
   51   HH12  ARG   6          HH12      ARG   6  -9.381  -3.403   2.998
   52   HH21  ARG   6          HH21      ARG   6 -11.413  -0.666   3.712
   53   HH22  ARG   6          HH22      ARG   6 -11.333  -2.390   3.423
   54    H    GLY   7           H        GLY   7  -4.716   4.792   0.899
   55    HA2  GLY   7           HA3      GLY   7  -2.863   6.135   0.575
   56    HA3  GLY   7           HA2      GLY   7  -2.170   5.470   2.062
   57    H    ASP   8           H        ASP   8  -2.929   4.143  -1.222
   58    HA   ASP   8           HA       ASP   8  -1.704   2.857  -2.658
   59    HB2  ASP   8           HB3      ASP   8  -0.493   5.045  -2.750
   60    HB3  ASP   8           HB2      ASP   8   0.718   4.363  -1.658
   61    H    ASN   9           H        ASN   9  -2.313   1.514  -0.210
   62    HA   ASN   9           HA       ASN   9  -1.785  -0.274   1.077
   63    HB2  ASN   9           HB2      ASN   9  -2.056  -1.195  -1.166
   64    HB3  ASN   9           HB3      ASN   9  -0.304  -1.177  -1.392
   65   HD21  ASN   9          HD21      ASN   9  -2.975  -2.689   0.460
   66   HD22  ASN   9          HD22      ASN   9  -2.099  -4.151   0.857
   67    H    VAL  10           H        VAL  10  -0.304   1.838   1.874
   68    HA   VAL  10           HA       VAL  10   1.380   2.516   3.092
   69    HB   VAL  10           HB       VAL  10   0.690   0.769   4.567
   70   HG11  VAL  10          HG21      VAL  10   1.484  -1.284   3.420
   71   HG12  VAL  10          HG22      VAL  10   1.972  -1.173   5.128
   72   HG13  VAL  10          HG23      VAL  10   3.153  -0.832   3.841
   73   HG21  VAL  10          HG11      VAL  10   2.305   2.551   5.190
   74   HG22  VAL  10          HG12      VAL  10   2.453   1.068   6.163
   75   HG23  VAL  10          HG13      VAL  10   3.634   1.409   4.876
   76    H    HIS  11           H        HIS  11   1.869   3.043   0.795
   77    HA   HIS  11           HA       HIS  11   3.406   3.683  -0.744
   78    HB2  HIS  11           HB2      HIS  11   4.552   4.364   1.475
   79    HB3  HIS  11           HB3      HIS  11   5.696   3.059   1.114
   80    HD2  HIS  11           HD2      HIS  11   7.273   5.444   1.183
   81    HE1  HIS  11           HE1      HIS  11   6.570   6.303  -2.827
   82    HE2  HIS  11           HE2      HIS  11   8.130   6.876  -0.874
   83    H    ASN  12           H        ASN  12   2.419   1.265  -1.358
   84    HA   ASN  12           HA       ASN  12   2.683  -0.491  -2.742
   85    HB2  ASN  12           HB3      ASN  12   5.565   0.311  -3.235
   86    HB3  ASN  12           HB2      ASN  12   4.672  -0.946  -4.097
   87   HD21  ASN  12          HD21      ASN  12   2.846  -0.274  -5.511
   88   HD22  ASN  12          HD22      ASN  12   2.867   1.331  -6.206
   89    H    SER  13           H        SER  13   2.535  -1.039  -0.118
   90    HA   SER  13           HA       SER  13   2.949  -2.556   1.520
   91    HB2  SER  13           HB2      SER  13   3.259  -4.837   0.992
   92    HB3  SER  13           HB3      SER  13   2.337  -4.122  -0.346
   93    HG   SER  13           HG       SER  13   4.322  -5.578  -0.737
   94    H    SER  14           H        SER  14   4.449  -0.765   2.171
   95    HA   SER  14           HA       SER  14   6.396  -0.015   3.071
   96    HB2  SER  14           HB3      SER  14   6.018  -1.999   4.497
   97    HB3  SER  14           HB2      SER  14   7.075  -2.951   3.432
   98    HG   SER  14           HG       SER  14   8.198  -2.098   5.264
   99    H    SER  15           H        SER  15   6.327   0.202   0.258
  100    HA   SER  15           HA       SER  15   7.757   0.657  -1.530
  101    HB2  SER  15           HB3      SER  15   9.328   1.485   0.341
  102    HB3  SER  15           HB2      SER  15  10.195  -0.052   0.129
  103    HG   SER  15           HG       SER  15  11.065   1.646  -1.179
  104    H    SER  16           H        SER  16   7.768  -2.507  -0.075
  105    HA   SER  16           HA       SER  16   8.051  -3.910  -2.565
  106    HB2  SER  16           HB3      SER  16  10.530  -3.204  -1.863
  107    HB3  SER  16           HB2      SER  16  10.364  -4.552  -0.717
  108    HG   SER  16           HG       SER  16  11.249  -5.215  -2.748
  109    H    LEU  17           H        LEU  17   8.682  -4.261   1.020
  110    HA   LEU  17           HA       LEU  17   6.494  -6.115   1.299
  111    HB2  LEU  17           HB2      LEU  17   7.694  -8.101   2.151
  112    HB3  LEU  17           HB3      LEU  17   7.778  -7.856   0.409
  113    HG   LEU  17           HG       LEU  17  10.107  -6.813   1.918
  114   HD11  LEU  17          HD21      LEU  17   9.628  -8.859   3.247
  115   HD12  LEU  17          HD22      LEU  17  11.168  -8.955   2.359
  116   HD13  LEU  17          HD23      LEU  17   9.737  -9.827   1.757
  117   HD21  LEU  17          HD11      LEU  17  10.050  -6.917  -0.565
  118   HD22  LEU  17          HD12      LEU  17  11.414  -7.822   0.133
  119   HD23  LEU  17          HD13      LEU  17   9.983  -8.693  -0.469
  120    HXT  LEU  17           HXT      LEU  17   8.641  -4.972   4.560
  Start of MODEL    6
    1    H1   ASN   1           H1       ASN   1 -12.880   6.827  -5.268
    2    H2   ASN   1           H2       ASN   1 -13.706   6.980  -3.849
    3    H3   ASN   1           H3       ASN   1 -13.608   8.257  -4.887
    4    HA   ASN   1           HA       ASN   1 -11.311   8.486  -4.576
    5    HB2  ASN   1           HB3      ASN   1 -12.905   9.645  -3.033
    6    HB3  ASN   1           HB2      ASN   1 -12.696   8.321  -1.877
    7   HD21  ASN   1          HD21      ASN   1 -11.088   8.526  -0.347
    8   HD22  ASN   1          HD22      ASN   1  -9.789   9.695  -0.426
    9    H    VAL   2           H        VAL   2 -12.035   6.305  -1.780
   10    HA   VAL   2           HA       VAL   2 -11.074   4.403  -0.998
   11    HB   VAL   2           HB       VAL   2 -10.547   4.107  -3.897
   12   HG11  VAL   2          HG21      VAL   2  -8.603   2.919  -2.915
   13   HG12  VAL   2          HG22      VAL   2  -9.741   1.845  -2.067
   14   HG13  VAL   2          HG23      VAL   2  -9.712   1.884  -3.846
   15   HG21  VAL   2          HG11      VAL   2 -12.817   3.797  -2.966
   16   HG22  VAL   2          HG12      VAL   2 -12.189   2.402  -3.876
   17   HG23  VAL   2          HG13      VAL   2 -12.219   2.363  -2.097
   18    H    HIS   3           H        HIS   3  -9.007   6.435  -2.758
   19    HA   HIS   3           HA       HIS   3  -6.928   7.255  -2.652
   20    HB2  HIS   3           HB3      HIS   3  -7.878   7.940  -0.541
   21    HB3  HIS   3           HB2      HIS   3  -7.315   6.457   0.230
   22    HD2  HIS   3           HD2      HIS   3  -5.094   8.770  -1.997
   23    HE1  HIS   3           HE1      HIS   3  -3.590   8.958   1.880
   24    HE2  HIS   3           HE2      HIS   3  -3.122   9.739  -0.515
   25    H    THR   4           H        THR   4  -7.184   4.552  -3.422
   26    HA   THR   4           HA       THR   4  -6.156   2.712  -4.007
   27    HB   THR   4           HB       THR   4  -4.022   2.856  -4.928
   28    HG1  THR   4           HG1      THR   4  -3.570   5.309  -3.610
   29   HG21  THR   4          HG21      THR   4  -4.077   4.853  -6.346
   30   HG22  THR   4          HG22      THR   4  -5.363   5.540  -5.326
   31   HG23  THR   4          HG23      THR   4  -5.661   4.048  -6.250
   32    H    PHE   5           H        PHE   5  -6.905   2.146  -1.659
   33    HA   PHE   5           HA       PHE   5  -6.672   0.769   0.100
   34    HB2  PHE   5           HB2      PHE   5  -4.092  -0.144  -1.151
   35    HB3  PHE   5           HB3      PHE   5  -4.836  -0.889   0.267
   36    HD1  PHE   5           HD1      PHE   5  -4.761  -0.750  -3.357
   37    HD2  PHE   5           HD2      PHE   5  -7.141  -1.992  -0.010
   38    HE1  PHE   5           HE1      PHE   5  -6.087  -2.215  -4.840
   39    HE2  PHE   5           HE2      PHE   5  -8.460  -3.460  -1.498
   40    HZ   PHE   5           HZ       PHE   5  -7.934  -3.571  -3.909
   41    H    ARG   6           H        ARG   6  -6.330   3.278   0.671
   42    HA   ARG   6           HA       ARG   6  -5.658   4.776   2.201
   43    HB2  ARG   6           HB2      ARG   6  -5.002   2.306   3.805
   44    HB3  ARG   6           HB3      ARG   6  -5.112   3.945   4.472
   45    HG2  ARG   6           HG2      ARG   6  -7.376   3.886   4.521
   46    HG3  ARG   6           HG3      ARG   6  -7.485   3.226   2.881
   47    HD2  ARG   6           HD3      ARG   6  -7.170   0.957   3.725
   48    HD3  ARG   6           HD2      ARG   6  -6.883   1.574   5.366
   49    HE   ARG   6           HE       ARG   6  -9.425   2.522   4.513
   50   HH11  ARG   6          HH11      ARG   6 -11.313   1.581   5.181
   51   HH12  ARG   6          HH12      ARG   6 -11.349  -0.065   5.773
   52   HH21  ARG   6          HH21      ARG   6  -7.943  -0.639   5.376
   53   HH22  ARG   6          HH22      ARG   6  -9.483  -1.297   5.882
   54    H    GLY   7           H        GLY   7  -4.167   5.045   0.434
   55    HA2  GLY   7           HA3      GLY   7  -2.303   6.444   0.072
   56    HA3  GLY   7           HA2      GLY   7  -1.580   5.871   1.582
   57    H    ASP   8           H        ASP   8  -2.593   4.327  -1.551
   58    HA   ASP   8           HA       ASP   8  -1.526   2.806  -2.886
   59    HB2  ASP   8           HB2      ASP   8  -0.219   4.867  -3.281
   60    HB3  ASP   8           HB3      ASP   8   1.002   4.295  -2.139
   61    H    ASN   9           H        ASN   9  -2.080   1.739  -0.290
   62    HA   ASN   9           HA       ASN   9  -1.607   0.032   1.115
   63    HB2  ASN   9           HB2      ASN   9  -1.919  -1.016  -1.136
   64    HB3  ASN   9           HB3      ASN   9  -0.167  -1.240  -1.208
   65   HD21  ASN   9          HD21      ASN   9  -3.159  -2.215   0.480
   66   HD22  ASN   9          HD22      ASN   9  -2.511  -3.699   1.143
   67    H    VAL  10           H        VAL  10   0.034   2.123   1.652
   68    HA   VAL  10           HA       VAL  10   1.809   2.802   2.738
   69    HB   VAL  10           HB       VAL  10   1.040   1.287   4.414
   70   HG11  VAL  10          HG11      VAL  10   1.622  -0.935   3.475
   71   HG12  VAL  10          HG12      VAL  10   3.336  -0.585   3.802
   72   HG13  VAL  10          HG13      VAL  10   2.176  -0.687   5.148
   73   HG21  VAL  10          HG21      VAL  10   2.813   2.982   4.797
   74   HG22  VAL  10          HG22      VAL  10   4.033   1.705   4.575
   75   HG23  VAL  10          HG23      VAL  10   2.873   1.604   5.921
   76    H    HIS  11           H        HIS  11   2.272   3.055   0.405
   77    HA   HIS  11           HA       HIS  11   3.806   3.433  -1.219
   78    HB2  HIS  11           HB2      HIS  11   5.773   2.945   1.017
   79    HB3  HIS  11           HB3      HIS  11   6.304   3.353  -0.616
   80    HD2  HIS  11           HD2      HIS  11   7.366   5.260   1.319
   81    HE1  HIS  11           HE1      HIS  11   4.214   7.880   0.612
   82    HE2  HIS  11           HE2      HIS  11   6.586   7.779   1.573
   83    H    ASN  12           H        ASN  12   2.549   1.110  -1.608
   84    HA   ASN  12           HA       ASN  12   2.549  -0.793  -2.790
   85    HB2  ASN  12           HB3      ASN  12   5.363  -0.098  -3.655
   86    HB3  ASN  12           HB2      ASN  12   4.468  -1.512  -4.233
   87   HD21  ASN  12          HD21      ASN  12   2.192  -0.970  -5.166
   88   HD22  ASN  12          HD22      ASN  12   2.104   0.447  -6.188
   89    H    SER  13           H        SER  13   2.544  -1.150  -0.181
   90    HA   SER  13           HA       SER  13   2.943  -2.583   1.534
   91    HB2  SER  13           HB2      SER  13   3.143  -4.903   1.175
   92    HB3  SER  13           HB3      SER  13   2.209  -4.261  -0.189
   93    HG   SER  13           HG       SER  13   4.130  -5.827  -0.501
   94    H    SER  14           H        SER  14   4.482  -0.871   2.146
   95    HA   SER  14           HA       SER  14   6.518  -0.105   2.857
   96    HB2  SER  14           HB3      SER  14   6.059  -2.024   4.386
   97    HB3  SER  14           HB2      SER  14   7.093  -3.045   3.365
   98    HG   SER  14           HG       SER  14   8.235  -2.137   5.157
   99    H    SER  15           H        SER  15   6.354  -0.374  -0.087
  100    HA   SER  15           HA       SER  15   7.765  -0.310  -1.963
  101    HB2  SER  15           HB2      SER  15   9.089   1.189  -0.348
  102    HB3  SER  15           HB3      SER  15  10.148  -0.211  -0.075
  103    HG   SER  15           HG       SER  15  10.922   1.175  -1.758
  104    H    SER  16           H        SER  16   7.689  -3.017   0.006
  105    HA   SER  16           HA       SER  16   8.892  -4.827  -1.943
  106    HB2  SER  16           HB2      SER  16  10.543  -5.701  -0.202
  107    HB3  SER  16           HB3      SER  16  10.916  -4.068  -0.775
  108    HG   SER  16           HG       SER  16  11.093  -3.811   1.351
  109    H    LEU  17           H        LEU  17   8.213  -4.802   1.654
  110    HA   LEU  17           HA       LEU  17   5.804  -6.393   1.353
  111    HB2  LEU  17           HB3      LEU  17   6.416  -8.376   2.628
  112    HB3  LEU  17           HB2      LEU  17   7.266  -8.271   1.090
  113    HG   LEU  17           HG       LEU  17   8.740  -7.325   3.509
  114   HD11  LEU  17          HD21      LEU  17   7.662  -9.419   4.305
  115   HD12  LEU  17          HD22      LEU  17   8.401 -10.293   2.943
  116   HD13  LEU  17          HD23      LEU  17   9.433  -9.555   4.191
  117   HD21  LEU  17          HD11      LEU  17   9.805  -7.271   1.263
  118   HD22  LEU  17          HD12      LEU  17  10.681  -8.302   2.419
  119   HD23  LEU  17          HD13      LEU  17   9.651  -9.042   1.171
  120    HXT  LEU  17           HXT      LEU  17   4.993  -5.010   4.453
  Start of MODEL    7
    1    H1   ASN   1           H1       ASN   1  -2.934   4.410   8.278
    2    H2   ASN   1           H2       ASN   1  -3.617   5.009   9.654
    3    H3   ASN   1           H3       ASN   1  -2.975   6.038   8.537
    4    HA   ASN   1           HA       ASN   1  -5.333   4.319   8.172
    5    HB2  ASN   1           HB2      ASN   1  -5.516   6.377   9.678
    6    HB3  ASN   1           HB3      ASN   1  -5.182   7.365   8.247
    7   HD21  ASN   1          HD21      ASN   1  -6.953   8.062   7.073
    8   HD22  ASN   1          HD22      ASN   1  -8.558   7.376   7.193
    9    H    VAL   2           H        VAL   2  -3.735   3.524   6.405
   10    HA   VAL   2           HA       VAL   2  -3.208   5.084   4.021
   11    HB   VAL   2           HB       VAL   2  -3.607   2.073   4.072
   12   HG11  VAL   2          HG21      VAL   2  -2.960   3.150   1.932
   13   HG12  VAL   2          HG22      VAL   2  -1.400   3.580   2.672
   14   HG13  VAL   2          HG23      VAL   2  -1.853   1.869   2.483
   15   HG21  VAL   2          HG11      VAL   2  -2.238   2.497   6.112
   16   HG22  VAL   2          HG12      VAL   2  -1.436   1.495   4.880
   17   HG23  VAL   2          HG13      VAL   2  -0.982   3.205   5.068
   18    H    HIS   3           H        HIS   3  -5.846   2.931   4.996
   19    HA   HIS   3           HA       HIS   3  -7.846   2.336   4.218
   20    HB2  HIS   3           HB2      HIS   3  -8.200   4.685   4.100
   21    HB3  HIS   3           HB3      HIS   3  -7.534   4.762   2.464
   22    HD2  HIS   3           HD2      HIS   3  -9.346   4.985   0.652
   23    HE1  HIS   3           HE1      HIS   3 -12.473   2.940   2.483
   24    HE2  HIS   3           HE2      HIS   3 -11.872   4.238   0.355
   25    H    THR   4           H        THR   4  -5.313   1.436   3.072
   26    HA   THR   4           HA       THR   4  -4.282   0.279   1.490
   27    HB   THR   4           HB       THR   4  -4.974  -1.959   1.485
   28    HG1  THR   4           HG1      THR   4  -7.495  -1.182   2.489
   29   HG21  THR   4          HG21      THR   4  -5.367  -2.483   3.845
   30   HG22  THR   4          HG22      THR   4  -4.081  -1.271   3.633
   31   HG23  THR   4          HG23      THR   4  -5.700  -0.766   4.173
   32    H    PHE   5           H        PHE   5  -5.552   2.224   0.127
   33    HA   PHE   5           HA       PHE   5  -5.261   1.342  -2.552
   34    HB2  PHE   5           HB2      PHE   5  -7.504   0.433  -2.282
   35    HB3  PHE   5           HB3      PHE   5  -8.120   2.019  -1.813
   36    HD1  PHE   5           HD1      PHE   5  -9.011   3.463  -3.456
   37    HD2  PHE   5           HD2      PHE   5  -6.499   0.210  -4.688
   38    HE1  PHE   5           HE1      PHE   5  -9.512   3.967  -5.823
   39    HE2  PHE   5           HE2      PHE   5  -7.009   0.716  -7.052
   40    HZ   PHE   5           HZ       PHE   5  -8.515   2.594  -7.618
   41    H    ARG   6           H        ARG   6  -6.435   3.903  -0.359
   42    HA   ARG   6           HA       ARG   6  -5.682   5.879  -2.374
   43    HB2  ARG   6           HB3      ARG   6  -7.256   6.306   0.152
   44    HB3  ARG   6           HB2      ARG   6  -6.993   7.490  -1.147
   45    HG2  ARG   6           HG3      ARG   6  -8.006   5.755  -2.763
   46    HG3  ARG   6           HG2      ARG   6  -8.468   4.820  -1.336
   47    HD2  ARG   6           HD2      ARG   6  -9.953   6.609  -0.588
   48    HD3  ARG   6           HD3      ARG   6  -9.452   7.627  -1.957
   49    HE   ARG   6           HE       ARG   6 -10.388   5.140  -2.993
   50   HH11  ARG   6          HH11      ARG   6 -11.791   8.021  -1.361
   51   HH12  ARG   6          HH12      ARG   6 -13.349   7.769  -2.115
   52   HH21  ARG   6          HH21      ARG   6 -12.398   4.924  -3.884
   53   HH22  ARG   6          HH22      ARG   6 -13.683   6.051  -3.513
   54    H    GLY   7           H        GLY   7  -4.221   4.594   0.284
   55    HA2  GLY   7           HA2      GLY   7  -2.174   6.757   0.507
   56    HA3  GLY   7           HA3      GLY   7  -2.404   5.409   1.642
   57    H    ASP   8           H        ASP   8  -2.690   4.063  -1.449
   58    HA   ASP   8           HA       ASP   8  -1.475   2.837  -2.862
   59    HB2  ASP   8           HB3      ASP   8  -0.181   4.943  -3.196
   60    HB3  ASP   8           HB2      ASP   8   1.016   4.335  -2.047
   61    H    ASN   9           H        ASN   9  -2.156   1.717  -0.355
   62    HA   ASN   9           HA       ASN   9  -1.652   0.049   1.115
   63    HB2  ASN   9           HB3      ASN   9  -2.014  -0.990  -1.126
   64    HB3  ASN   9           HB2      ASN   9  -0.263  -1.195  -1.250
   65   HD21  ASN   9          HD21      ASN   9  -3.173  -2.235   0.549
   66   HD22  ASN   9          HD22      ASN   9  -2.478  -3.725   1.147
   67    H    VAL  10           H        VAL  10   0.037   2.112   1.656
   68    HA   VAL  10           HA       VAL  10   1.819   2.746   2.756
   69    HB   VAL  10           HB       VAL  10   1.067   1.186   4.401
   70   HG11  VAL  10          HG21      VAL  10   1.636  -1.012   3.400
   71   HG12  VAL  10          HG22      VAL  10   2.212  -0.804   5.071
   72   HG13  VAL  10          HG23      VAL  10   3.355  -0.670   3.713
   73   HG21  VAL  10          HG11      VAL  10   2.847   2.872   4.803
   74   HG22  VAL  10          HG12      VAL  10   2.920   1.465   5.892
   75   HG23  VAL  10          HG13      VAL  10   4.063   1.600   4.534
   76    H    HIS  11           H        HIS  11   2.246   3.051   0.415
   77    HA   HIS  11           HA       HIS  11   3.748   3.431  -1.241
   78    HB2  HIS  11           HB2      HIS  11   5.733   2.984   0.988
   79    HB3  HIS  11           HB3      HIS  11   6.252   3.399  -0.647
   80    HD2  HIS  11           HD2      HIS  11   7.285   5.330   1.271
   81    HE1  HIS  11           HE1      HIS  11   4.079   7.888   0.575
   82    HE2  HIS  11           HE2      HIS  11   6.460   7.836   1.522
   83    H    ASN  12           H        ASN  12   2.535   1.073  -1.598
   84    HA   ASN  12           HA       ASN  12   2.565  -0.815  -2.809
   85    HB2  ASN  12           HB2      ASN  12   5.432  -0.250  -3.589
   86    HB3  ASN  12           HB3      ASN  12   4.412  -1.521  -4.274
   87   HD21  ASN  12          HD21      ASN  12   2.492  -0.819  -5.585
   88   HD22  ASN  12          HD22      ASN  12   2.559   0.726  -6.403
   89    H    SER  13           H        SER  13   2.582  -1.121  -0.153
   90    HA   SER  13           HA       SER  13   2.990  -2.531   1.586
   91    HB2  SER  13           HB2      SER  13   2.054  -4.149   0.092
   92    HB3  SER  13           HB3      SER  13   3.639  -4.465  -0.643
   93    HG   SER  13           HG       SER  13   3.070  -6.036   0.950
   94    H    SER  14           H        SER  14   4.579  -0.861   2.074
   95    HA   SER  14           HA       SER  14   6.630  -0.109   2.766
   96    HB2  SER  14           HB2      SER  14   6.214  -1.962   4.359
   97    HB3  SER  14           HB3      SER  14   7.131  -3.065   3.310
   98    HG   SER  14           HG       SER  14   8.421  -2.179   5.012
   99    H    SER  15           H        SER  15   6.396  -0.260  -0.107
  100    HA   SER  15           HA       SER  15   7.748  -0.105  -2.004
  101    HB2  SER  15           HB3      SER  15   9.436   0.938  -0.354
  102    HB3  SER  15           HB2      SER  15  10.248  -0.642  -0.372
  103    HG   SER  15           HG       SER  15  11.096   0.810  -1.961
  104    H    SER  16           H        SER  16   7.774  -3.008  -0.072
  105    HA   SER  16           HA       SER  16   7.803  -4.858  -2.257
  106    HB2  SER  16           HB2      SER  16  10.343  -4.053  -1.983
  107    HB3  SER  16           HB3      SER  16  10.323  -5.144  -0.581
  108    HG   SER  16           HG       SER  16  11.003  -6.201  -2.521
  109    H    LEU  17           H        LEU  17   8.616  -4.382   1.256
  110    HA   LEU  17           HA       LEU  17   8.051  -7.166   1.955
  111    HB2  LEU  17           HB2      LEU  17   8.597  -4.749   3.700
  112    HB3  LEU  17           HB3      LEU  17   8.400  -6.391   4.315
  113    HG   LEU  17           HG       LEU  17  10.595  -5.530   2.386
  114   HD11  LEU  17          HD21      LEU  17  10.797  -4.372   4.575
  115   HD12  LEU  17          HD22      LEU  17  10.812  -5.954   5.391
  116   HD13  LEU  17          HD23      LEU  17  12.132  -5.513   4.281
  117   HD21  LEU  17          HD11      LEU  17  10.103  -7.967   2.320
  118   HD22  LEU  17          HD12      LEU  17  10.406  -8.059   4.071
  119   HD23  LEU  17          HD13      LEU  17  11.726  -7.618   2.962
  120    HXT  LEU  17           HXT      LEU  17   4.607  -7.018   2.597
  Start of MODEL    8
    1    H1   ASN   1           H1       ASN   1  -5.163   7.711  -8.600
    2    H2   ASN   1           H2       ASN   1  -5.650   6.666  -9.778
    3    H3   ASN   1           H3       ASN   1  -6.171   8.230  -9.797
    4    HA   ASN   1           HA       ASN   1  -7.417   7.959  -7.831
    5    HB2  ASN   1           HB3      ASN   1  -7.977   5.905  -9.992
    6    HB3  ASN   1           HB2      ASN   1  -9.077   6.199  -8.638
    7   HD21  ASN   1          HD21      ASN   1  -8.144   7.230 -11.809
    8   HD22  ASN   1          HD22      ASN   1  -9.158   8.653 -11.889
    9    H    VAL   2           H        VAL   2  -6.078   4.713  -8.729
   10    HA   VAL   2           HA       VAL   2  -6.656   3.519  -6.175
   11    HB   VAL   2           HB       VAL   2  -4.516   2.528  -8.033
   12   HG11  VAL   2          HG21      VAL   2  -4.711   1.388  -5.826
   13   HG12  VAL   2          HG22      VAL   2  -4.968   0.319  -7.225
   14   HG13  VAL   2          HG23      VAL   2  -6.360   0.889  -6.274
   15   HG21  VAL   2          HG11      VAL   2  -6.565   2.856  -9.418
   16   HG22  VAL   2          HG12      VAL   2  -6.034   1.162  -9.291
   17   HG23  VAL   2          HG13      VAL   2  -7.426   1.733  -8.339
   18    H    HIS   3           H        HIS   3  -3.726   5.295  -7.314
   19    HA   HIS   3           HA       HIS   3  -1.958   4.619  -5.190
   20    HB2  HIS   3           HB2      HIS   3  -1.504   5.854  -7.403
   21    HB3  HIS   3           HB3      HIS   3  -2.002   7.327  -6.550
   22    HD2  HIS   3           HD2      HIS   3   0.953   5.022  -7.083
   23    HE1  HIS   3           HE1      HIS   3   2.110   7.513  -3.956
   24    HE2  HIS   3           HE2      HIS   3   3.019   5.772  -5.601
   25    H    THR   4           H        THR   4  -4.468   7.165  -5.341
   26    HA   THR   4           HA       THR   4  -4.086   7.842  -2.485
   27    HB   THR   4           HB       THR   4  -5.658   9.698  -3.004
   28    HG1  THR   4           HG1      THR   4  -5.481   8.849  -5.704
   29   HG21  THR   4          HG21      THR   4  -4.218  11.081  -4.437
   30   HG22  THR   4          HG22      THR   4  -3.283   9.637  -4.893
   31   HG23  THR   4          HG23      THR   4  -3.280  10.204  -3.205
   32    H    PHE   5           H        PHE   5  -5.190   5.162  -3.273
   33    HA   PHE   5           HA       PHE   5  -8.046   5.174  -2.740
   34    HB2  PHE   5           HB2      PHE   5  -7.111   3.445  -4.171
   35    HB3  PHE   5           HB3      PHE   5  -6.095   2.852  -2.859
   36    HD1  PHE   5           HD1      PHE   5  -6.758   0.670  -2.437
   37    HD2  PHE   5           HD2      PHE   5  -9.808   3.645  -2.938
   38    HE1  PHE   5           HE1      PHE   5  -8.491  -1.013  -1.924
   39    HE2  PHE   5           HE2      PHE   5 -11.533   1.964  -2.389
   40    HZ   PHE   5           HZ       PHE   5 -10.876  -0.368  -1.901
   41    H    ARG   6           H        ARG   6  -5.447   3.556  -0.957
   42    HA   ARG   6           HA       ARG   6  -6.338   4.737   1.637
   43    HB2  ARG   6           HB2      ARG   6  -5.756   1.789   1.107
   44    HB3  ARG   6           HB3      ARG   6  -6.110   2.500   2.693
   45    HG2  ARG   6           HG2      ARG   6  -8.373   2.970   2.098
   46    HG3  ARG   6           HG3      ARG   6  -8.062   2.726   0.372
   47    HD2  ARG   6           HD2      ARG   6  -7.896   0.351   0.657
   48    HD3  ARG   6           HD3      ARG   6  -7.889   0.501   2.426
   49    HE   ARG   6           HE       ARG   6 -10.293   1.675   1.568
   50   HH11  ARG   6          HH11      ARG   6 -12.232   0.611   1.513
   51   HH12  ARG   6          HH12      ARG   6 -12.309  -1.134   1.419
   52   HH21  ARG   6          HH21      ARG   6  -8.867  -1.622   1.375
   53   HH22  ARG   6          HH22      ARG   6 -10.447  -2.373   1.343
   54    H    GLY   7           H        GLY   7  -4.274   5.661   0.098
   55    HA2  GLY   7           HA2      GLY   7  -2.108   6.432   0.412
   56    HA3  GLY   7           HA3      GLY   7  -1.962   5.412   1.850
   57    H    ASP   8           H        ASP   8  -2.736   4.112  -1.389
   58    HA   ASP   8           HA       ASP   8  -1.728   2.585  -2.711
   59    HB2  ASP   8           HB3      ASP   8  -0.337   4.680  -3.071
   60    HB3  ASP   8           HB2      ASP   8   0.924   3.883  -2.121
   61    H    ASN   9           H        ASN   9  -2.194   1.534  -0.106
   62    HA   ASN   9           HA       ASN   9  -1.736  -0.209   1.234
   63    HB2  ASN   9           HB2      ASN   9  -2.034  -1.254  -0.981
   64    HB3  ASN   9           HB3      ASN   9  -0.279  -1.404  -1.114
   65   HD21  ASN   9          HD21      ASN   9  -3.174  -2.541   0.643
   66   HD22  ASN   9          HD22      ASN   9  -2.443  -4.007   1.256
   67    H    VAL  10           H        VAL  10  -0.251   1.829   1.947
   68    HA   VAL  10           HA       VAL  10   1.389   2.527   3.196
   69    HB   VAL  10           HB       VAL  10   0.743   0.732   4.649
   70   HG11  VAL  10          HG11      VAL  10   1.674  -1.275   3.521
   71   HG12  VAL  10          HG12      VAL  10   3.307  -0.726   3.970
   72   HG13  VAL  10          HG13      VAL  10   2.125  -1.132   5.237
   73   HG21  VAL  10          HG21      VAL  10   2.248   2.601   5.298
   74   HG22  VAL  10          HG22      VAL  10   2.459   1.127   6.274
   75   HG23  VAL  10          HG23      VAL  10   3.642   1.533   5.007
   76    H    HIS  11           H        HIS  11   1.902   3.168   1.001
   77    HA   HIS  11           HA       HIS  11   3.445   3.931  -0.473
   78    HB2  HIS  11           HB2      HIS  11   4.614   4.424   1.784
   79    HB3  HIS  11           HB3      HIS  11   5.747   3.147   1.307
   80    HD2  HIS  11           HD2      HIS  11   7.339   5.506   1.553
   81    HE1  HIS  11           HE1      HIS  11   6.601   6.692  -2.367
   82    HE2  HIS  11           HE2      HIS  11   8.186   7.098  -0.390
   83    H    ASN  12           H        ASN  12   2.433   1.627  -1.304
   84    HA   ASN  12           HA       ASN  12   2.651  -0.007  -2.822
   85    HB2  ASN  12           HB2      ASN  12   4.275   1.637  -3.928
   86    HB3  ASN  12           HB3      ASN  12   5.565   0.575  -3.336
   87   HD21  ASN  12          HD21      ASN  12   2.566   0.613  -5.328
   88   HD22  ASN  12          HD22      ASN  12   3.036  -0.709  -6.373
   89    H    SER  13           H        SER  13   2.492  -0.822  -0.286
   90    HA   SER  13           HA       SER  13   2.896  -2.519   1.180
   91    HB2  SER  13           HB2      SER  13   3.244  -4.720   0.418
   92    HB3  SER  13           HB3      SER  13   2.356  -3.883  -0.869
   93    HG   SER  13           HG       SER  13   4.383  -5.273  -1.325
   94    H    SER  14           H        SER  14   4.313  -0.818   2.110
   95    HA   SER  14           HA       SER  14   6.262  -0.076   3.070
   96    HB2  SER  14           HB2      SER  14   5.851  -2.205   4.283
   97    HB3  SER  14           HB3      SER  14   6.935  -3.045   3.153
   98    HG   SER  14           HG       SER  14   8.007  -2.391   5.092
   99    H    SER  15           H        SER  15   6.253   0.222   0.183
  100    HA   SER  15           HA       SER  15   7.729   0.754  -1.547
  101    HB2  SER  15           HB3      SER  15   9.164   1.672   0.387
  102    HB3  SER  15           HB2      SER  15  10.121   0.184   0.229
  103    HG   SER  15           HG       SER  15  10.962   1.919  -1.048
  104    H    SER  16           H        SER  16   7.811  -2.401  -0.096
  105    HA   SER  16           HA       SER  16   8.277  -3.838  -2.535
  106    HB2  SER  16           HB2      SER  16  10.684  -2.973  -1.741
  107    HB3  SER  16           HB3      SER  16  10.546  -4.306  -0.574
  108    HG   SER  16           HG       SER  16  11.562  -4.955  -2.547
  109    H    LEU  17           H        LEU  17   8.577  -3.984   1.095
  110    HA   LEU  17           HA       LEU  17   7.955  -6.858   1.149
  111    HB2  LEU  17           HB2      LEU  17   8.376  -4.855   3.388
  112    HB3  LEU  17           HB3      LEU  17   8.083  -6.577   3.646
  113    HG   LEU  17           HG       LEU  17  10.477  -5.444   2.136
  114   HD11  LEU  17          HD21      LEU  17  10.487  -4.753   4.523
  115   HD12  LEU  17          HD22      LEU  17  10.385  -6.464   5.002
  116   HD13  LEU  17          HD23      LEU  17  11.819  -5.867   4.132
  117   HD21  LEU  17          HD11      LEU  17   9.941  -7.796   1.536
  118   HD22  LEU  17          HD12      LEU  17  10.066  -8.246   3.254
  119   HD23  LEU  17          HD13      LEU  17  11.500  -7.650   2.384
  120    HXT  LEU  17           HXT      LEU  17   4.448  -6.602   1.376
  Start of MODEL    9
    1    H1   ASN   1           H1       ASN   1 -11.532   2.583  -2.905
    2    H2   ASN   1           H2       ASN   1 -11.176   1.193  -3.719
    3    H3   ASN   1           H3       ASN   1 -11.993   2.407  -4.479
    4    HA   ASN   1           HA       ASN   1  -9.213   2.490  -3.533
    5    HB2  ASN   1           HB2      ASN   1  -9.813   1.094  -5.588
    6    HB3  ASN   1           HB3      ASN   1 -10.261   2.605  -6.393
    7   HD21  ASN   1          HD21      ASN   1  -7.566   0.619  -5.207
    8   HD22  ASN   1          HD22      ASN   1  -6.300   1.528  -6.001
    9    H    VAL   2           H        VAL   2 -10.568   4.395  -2.273
   10    HA   VAL   2           HA       VAL   2 -10.826   6.867  -3.846
   11    HB   VAL   2           HB       VAL   2 -11.142   6.344  -0.868
   12   HG11  VAL   2          HG11      VAL   2 -10.536   8.729  -1.283
   13   HG12  VAL   2          HG12      VAL   2 -12.168   8.522  -0.603
   14   HG13  VAL   2          HG13      VAL   2 -11.965   8.877  -2.335
   15   HG21  VAL   2          HG21      VAL   2 -12.917   5.287  -2.267
   16   HG22  VAL   2          HG22      VAL   2 -13.334   6.896  -2.901
   17   HG23  VAL   2          HG23      VAL   2 -13.538   6.542  -1.169
   18    H    HIS   3           H        HIS   3  -8.894   6.102  -0.915
   19    HA   HIS   3           HA       HIS   3  -6.768   8.031  -1.517
   20    HB2  HIS   3           HB2      HIS   3  -7.870   7.230   0.702
   21    HB3  HIS   3           HB3      HIS   3  -6.856   5.788   0.549
   22    HD2  HIS   3           HD2      HIS   3  -5.924   6.724   3.031
   23    HE1  HIS   3           HE1      HIS   3  -3.387   9.572   1.371
   24    HE2  HIS   3           HE2      HIS   3  -3.873   8.321   3.553
   25    H    THR   4           H        THR   4  -7.274   5.270  -3.083
   26    HA   THR   4           HA       THR   4  -6.237   3.910  -4.393
   27    HB   THR   4           HB       THR   4  -4.113   4.059  -5.192
   28    HG1  THR   4           HG1      THR   4  -2.445   5.192  -4.253
   29   HG21  THR   4          HG21      THR   4  -3.752   6.416  -5.767
   30   HG22  THR   4          HG22      THR   4  -5.452   5.923  -5.950
   31   HG23  THR   4          HG23      THR   4  -4.954   6.893  -4.543
   32    H    PHE   5           H        PHE   5  -7.301   2.762  -2.438
   33    HA   PHE   5           HA       PHE   5  -7.426   0.941  -1.146
   34    HB2  PHE   5           HB3      PHE   5  -6.571  -0.153  -3.209
   35    HB3  PHE   5           HB2      PHE   5  -4.959  -0.160  -2.478
   36    HD1  PHE   5           HD1      PHE   5  -4.281  -2.130  -1.430
   37    HD2  PHE   5           HD2      PHE   5  -8.474  -1.234  -1.566
   38    HE1  PHE   5           HE1      PHE   5  -4.780  -4.266  -0.293
   39    HE2  PHE   5           HE2      PHE   5  -8.963  -3.357  -0.400
   40    HZ   PHE   5           HZ       PHE   5  -7.117  -4.870   0.236
   41    H    ARG   6           H        ARG   6  -6.812   2.871   0.291
   42    HA   ARG   6           HA       ARG   6  -6.161   3.511   2.340
   43    HB2  ARG   6           HB3      ARG   6  -5.224   0.667   2.744
   44    HB3  ARG   6           HB2      ARG   6  -5.413   1.887   4.014
   45    HG2  ARG   6           HG2      ARG   6  -7.581   1.402   4.227
   46    HG3  ARG   6           HG3      ARG   6  -7.870   1.766   2.522
   47    HD2  ARG   6           HD3      ARG   6  -8.702  -0.436   2.898
   48    HD3  ARG   6           HD2      ARG   6  -7.184  -0.623   2.002
   49    HE   ARG   6           HE       ARG   6  -7.568  -1.222   4.907
   50   HH11  ARG   6          HH11      ARG   6  -6.256  -2.767   5.768
   51   HH12  ARG   6          HH12      ARG   6  -4.965  -3.490   4.834
   52   HH21  ARG   6          HH21      ARG   6  -5.577  -1.667   1.942
   53   HH22  ARG   6          HH22      ARG   6  -4.588  -2.883   2.718
   54    H    GLY   7           H        GLY   7  -4.879   4.686   0.859
   55    HA2  GLY   7           HA2      GLY   7  -3.035   6.027   0.549
   56    HA3  GLY   7           HA3      GLY   7  -2.365   5.362   2.046
   57    H    ASP   8           H        ASP   8  -3.014   4.035  -1.265
   58    HA   ASP   8           HA       ASP   8  -1.720   2.811  -2.693
   59    HB2  ASP   8           HB2      ASP   8  -0.588   5.025  -2.770
   60    HB3  ASP   8           HB3      ASP   8   0.627   4.411  -1.644
   61    H    ASN   9           H        ASN   9  -2.323   1.440  -0.254
   62    HA   ASN   9           HA       ASN   9  -1.757  -0.321   1.048
   63    HB2  ASN   9           HB3      ASN   9  -1.963  -1.241  -1.233
   64    HB3  ASN   9           HB2      ASN   9  -0.202  -1.222  -1.367
   65   HD21  ASN   9          HD21      ASN   9  -2.909  -2.675   0.497
   66   HD22  ASN   9          HD22      ASN   9  -2.052  -4.145   0.904
   67    H    VAL  10           H        VAL  10  -0.317   1.827   1.840
   68    HA   VAL  10           HA       VAL  10   1.357   2.542   3.058
   69    HB   VAL  10           HB       VAL  10   0.653   0.816   4.553
   70   HG11  VAL  10          HG21      VAL  10   1.462  -1.252   3.446
   71   HG12  VAL  10          HG22      VAL  10   3.126  -0.792   3.882
   72   HG13  VAL  10          HG23      VAL  10   1.929  -1.115   5.159
   73   HG21  VAL  10          HG11      VAL  10   2.255   2.611   5.168
   74   HG22  VAL  10          HG12      VAL  10   2.392   1.143   6.165
   75   HG23  VAL  10          HG13      VAL  10   3.590   1.466   4.889
   76    H    HIS  11           H        HIS  11   1.879   3.030   0.761
   77    HA   HIS  11           HA       HIS  11   3.444   3.671  -0.748
   78    HB2  HIS  11           HB2      HIS  11   4.590   4.329   1.477
   79    HB3  HIS  11           HB3      HIS  11   5.717   3.010   1.116
   80    HD2  HIS  11           HD2      HIS  11   7.329   5.365   1.198
   81    HE1  HIS  11           HE1      HIS  11   6.652   6.247  -2.811
   82    HE2  HIS  11           HE2      HIS  11   8.217   6.792  -0.854
   83    H    ASN  12           H        ASN  12   2.420   1.278  -1.383
   84    HA   ASN  12           HA       ASN  12   2.658  -0.499  -2.737
   85    HB2  ASN  12           HB2      ASN  12   5.513   0.340  -3.287
   86    HB3  ASN  12           HB3      ASN  12   4.641  -0.941  -4.135
   87   HD21  ASN  12          HD21      ASN  12   2.749  -0.278  -5.503
   88   HD22  ASN  12          HD22      ASN  12   2.746   1.327  -6.199
   89    H    SER  13           H        SER  13   2.550  -1.052  -0.130
   90    HA   SER  13           HA       SER  13   2.979  -2.577   1.498
   91    HB2  SER  13           HB2      SER  13   3.339  -4.847   0.972
   92    HB3  SER  13           HB3      SER  13   2.426  -4.158  -0.384
   93    HG   SER  13           HG       SER  13   4.460  -5.572  -0.718
   94    H    SER  14           H        SER  14   4.386  -0.805   2.259
   95    HA   SER  14           HA       SER  14   6.336   0.042   3.124
   96    HB2  SER  14           HB3      SER  14   5.966  -1.983   4.523
   97    HB3  SER  14           HB2      SER  14   7.053  -2.897   3.457
   98    HG   SER  14           HG       SER  14   8.135  -2.063   5.323
   99    H    SER  15           H        SER  15   6.293   0.080   0.223
  100    HA   SER  15           HA       SER  15   7.747   0.478  -1.561
  101    HB2  SER  15           HB3      SER  15   9.190   1.575   0.274
  102    HB3  SER  15           HB2      SER  15  10.163   0.089   0.231
  103    HG   SER  15           HG       SER  15  10.970   1.721  -1.198
  104    H    SER  16           H        SER  16   7.877  -2.538   0.156
  105    HA   SER  16           HA       SER  16   8.353  -4.169  -2.158
  106    HB2  SER  16           HB2      SER  16  10.748  -3.215  -1.442
  107    HB3  SER  16           HB3      SER  16  10.628  -4.449  -0.170
  108    HG   SER  16           HG       SER  16  11.648  -5.244  -2.087
  109    H    LEU  17           H        LEU  17   8.650  -4.018   1.471
  110    HA   LEU  17           HA       LEU  17   8.104  -6.873   1.751
  111    HB2  LEU  17           HB2      LEU  17   8.467  -4.709   3.827
  112    HB3  LEU  17           HB3      LEU  17   8.207  -6.410   4.218
  113    HG   LEU  17           HG       LEU  17  10.570  -5.351   2.612
  114   HD11  LEU  17          HD21      LEU  17  10.579  -4.491   4.943
  115   HD12  LEU  17          HD22      LEU  17  11.929  -5.607   4.625
  116   HD13  LEU  17          HD23      LEU  17  10.511  -6.164   5.545
  117   HD21  LEU  17          HD11      LEU  17  10.074  -7.751   2.186
  118   HD22  LEU  17          HD12      LEU  17  11.633  -7.515   3.012
  119   HD23  LEU  17          HD13      LEU  17  10.215  -8.073   3.931
  120    HXT  LEU  17           HXT      LEU  17   4.690  -5.401   3.317