*HEADER   GAMMA-CARBOXY GLUTAMIC ACID             18-DEC-98   1WCT    
*TITLE    A NOVEL CONOTOXIN FROM CONUS TEXTILE WITH UNUSUAL           
*TITLE   2 POST-TRANSLATIONAL MODIFICATIONS REDUCES PRESYNAPTIC       
*TITLE   3 CALCIUM INFLUX, NMR, 1 STRUCTURE, GLYCOSYLATED PROTEIN     
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: OMEGAC-TXIX;                                     
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 OTHER_DETAILS: GAMMA CARBOXYLATED, BROMINATED,             
*COMPND  5 GLYCOSYLATED, HYDROXYLATED                                 
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: CONUS TEXTILE;                        
*SOURCE  3 ORGANISM_COMMON: CLOTH-OF-GOLD CONE;                       
*SOURCE  4 SECRETION: VENOM;                                          
*SOURCE  5 CELLULAR_LOCATION: VENOM DUCT;                             
*SOURCE  6 OTHER_DETAILS: ISOLATED NATURAL PEPTIDE                    
*KEYWDS   GAMMA-CARBOXY GLUTAMIC ACID, NOVEL OMEGA CONOTOXIN, CALCIUM 
*KEYWDS  2 CHANNEL BLOCKER                                            
*EXPDTA   NMR, 1 STRUCTURE                                            
*AUTHOR   A.C.RIGBY,B.HAMBE,E.CZERWIEC,J.D.BALEJA,B.C.FURIE,B.FURIE,  
*AUTHOR  2 J.STENFLO                                                  
*REVDAT  1   08-JUN-99 1WCT    0                                      
 
!BIOSYM restraint 1
!
#remote_prochiral_center
!
#NOE_distance

1:GCG_1:HA         1:GCG_1:HB1         2.200  3.900  2.800  1.00  1.00 1000.000  0.00
1:GCG_1:HA         1:GCG_1:HB2         2.600  4.300  3.200  1.00  1.00 1000.000  0.00
1:GCG_1:HA         1:GCG_1:HG          2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:GCG_1:HG         1:GCG_1:HB1         2.600  4.300  3.200  1.00  1.00 1000.000  0.00
1:GCG_1:HG         1:GCG_1:HB2         2.400  4.100  3.000  1.00  1.00 1000.000  0.00
1:GCG_1:HB1        1:CYS_2:HN          2.400  4.200  3.000  1.00  1.00 1000.000  0.00
1:GCG_1:HB2        1:CYS_2:HN          2.900  4.900  3.600  1.00  1.00 1000.000  0.00
1:GCG_1:HB1        1:GCG_1:HB2         1.800  3.600  2.200  1.00  1.00 1000.000  0.00
1:GCG_1:HA         1:CYS_2:HN          2.200  3.400  2.800  1.00  1.00 1000.000  0.00
1:CYS_2:HN         1:CYS_2:HA          2.400  3.600  3.000  1.00  1.00 1000.000  0.00
1:CYS_2:HN         1:CYS_2:HB1         2.500  4.200  3.100  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:CYS_2:HB1         2.600  4.300  3.200  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:CYS_2:HB2         2.400  4.100  3.000  1.00  1.00 1000.000  0.00
1:CYS_2:HN         1:CYS_3:HN          3.400  5.500  4.200  1.00  1.00 1000.000  0.00
1:CYS_2:HB1        1:CYS_2:HB2         2.000  4.000  2.500  1.00  1.00 1000.000  0.00
1:CYS_2:HB1        1:CYS_3:HN          3.000  4.900  3.700  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:CYS_8:HB2         3.000  4.900  3.700  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:CYS_3:HN          2.600  3.800  3.200  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:ASP_5:HN          2.600  3.800  3.200  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:ASP_5:HBR         2.100  3.600  2.600  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:ASP_5:HBS         2.000  3.500  2.500  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:TRB_7:HE3         2.500  5.700  3.100  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:TRB_7:HN          2.800  4.200  3.500  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:CYS_8:HN          3.400  5.500  4.200  1.00  1.00 1000.000  0.00
1:CYS_2:HA         1:TRB_7:HE1         3.500  7.700  4.400  1.00  1.00 1000.000  0.00
1:CYS_2:SG         1:CYS_8:SG          1.700  3.500  2.100  1.00  1.00 1000.000  0.00
1:CYS_3:HN         1:CYS_3:HA          3.000  4.900  3.700  1.00  1.00 1000.000  0.00
1:CYS_3:HN         1:CYS_3:HBS         2.000  3.500  2.500  1.00  1.00 1000.000  0.00
1:CYS_3:HN         1:CYS_3:HBR         1.900  3.400  2.400  1.00  1.00 1000.000  0.00
1:CYS_3:HBS        1:GCG_4:HN          2.800  4.700  3.500  1.00  1.00 1000.000  0.00
1:CYS_3:HBR        1:GCG_4:HN          2.900  4.700  3.600  1.00  1.00 1000.000  0.00
1:CYS_3:HA         1:CYS_3:HBS         2.500  4.200  3.100  1.00  1.00 1000.000  0.00
1:CYS_3:HA         1:CYS_3:HBR         2.000  3.000  2.500  1.00  1.00 1000.000  0.00
1:CYS_3:HBS        1:CYS_3:HBR         1.800  3.600  2.200  1.00  1.00 1000.000  0.00
1:CYS_3:HN         1:GCG_4:HN          2.300  3.500  2.900  1.00  1.00 1000.000  0.00
1:CYS_3:SG         1:CYS_9:SG          1.700  3.500  2.100  1.00  1.00 1000.000  0.00
1:CYS_3:HA         1:CYS_8:HN          2.500  3.700  3.100  1.00  1.00 1000.000  0.00
1:GCG_4:HN         1:GCG_4:HA          2.200  3.400  2.800  1.00  1.00 1000.000  0.00
1:GCG_4:HN         1:GCG_4:HB1         2.400  4.100  3.000  1.00  1.00 1000.000  0.00
1:GCG_4:HN         1:GCG_4:HB2         2.400  4.100  3.000  1.00  1.00 1000.000  0.00
1:GCG_4:HN         1:GCG_4:HG          2.600  3.800  3.200  1.00  1.00 1000.000  0.00
1:GCG_4:HA         1:GCG_4:HB1         1.900  3.400  2.400  1.00  1.00 1000.000  0.00
1:GCG_4:HA         1:GCG_4:HB2         2.000  3.500  2.500  1.00  1.00 1000.000  0.00
1:GCG_4:HA         1:GCG_4:HG          2.200  3.200  2.700  1.00  1.00 1000.000  0.00
1:GCG_4:HB1        1:GCG_4:HG          2.700  4.800  3.500  1.00  1.00 1000.000  0.00
1:GCG_4:HB2        1:GCG_4:HG          2.100  3.600  2.600  1.00  1.00 1000.000  0.00
1:GCG_4:HB1        1:GCG_4:HB2         1.800  3.600  2.200  1.00  1.00 1000.000  0.00
1:GCG_4:HA         1:ASP_5:HN          2.600  3.800  3.200  1.00  1.00 1000.000  0.00
1:GCG_4:HB1        1:ASP_5:HN          2.500  4.200  3.100  1.00  1.00 1000.000  0.00
1:GCG_4:HB2        1:ASP_5:HN          2.400  4.100  3.000  1.00  1.00 1000.000  0.00
1:GCG_4:HN         1:ASP_5:HN          2.200  3.400  2.800  1.00  1.00 1000.000  0.00
1:ASP_5:HN         1:ASP_5:HA          2.200  3.400  2.800  1.00  1.00 1000.000  0.00
1:ASP_5:HN         1:ASP_5:HBS         2.200  3.700  2.700  1.00  1.00 1000.000  0.00
1:ASP_5:HN         1:ASP_5:HBR         2.100  3.600  2.600  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:GLY_6:HN          3.500  6.300  4.400  1.00  1.00 1000.000  0.00
1:ASP_5:HBR        1:GLY_6:HN          3.200  5.700  4.000  1.00  1.00 1000.000  0.00
1:ASP_5:HA         1:ASP_5:HBS         2.000  3.500  2.500  1.00  1.00 1000.000  0.00
1:ASP_5:HA         1:ASP_5:HBR         2.100  3.600  2.600  1.00  1.00 1000.000  0.00
1:ASP_5:HN         1:GLY_6:HN          2.600  3.800  3.200  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:CYS_8:HN          3.200  5.700  4.000  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:ASP_5:HBR         1.600  3.500  2.100  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:TRB_7:HE1         3.000  6.400  3.700  1.00  1.00 1000.000  0.00
1:ASP_5:HBR        1:TRB_7:HE1         2.300  5.600  2.900  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:TRB_7:HN          2.700  4.600  3.400  1.00  1.00 1000.000  0.00
1:ASP_5:HBR        1:TRB_7:HN          2.400  4.100  3.000  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:TRB_7:HD1         2.400  6.100  3.000  1.00  1.00 1000.000  0.00
1:ASP_5:HBR        1:TRB_7:HD1         2.200  5.900  2.800  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:TRB_7:HZ3         4.000  8.500  5.000  1.00  1.00 1000.000  0.00
1:ASP_5:HBS        1:TRB_7:HZ2         4.000  8.500  5.000  1.00  1.00 1000.000  0.00
1:GLY_6:HN         1:GLY_6:HA1         2.000  3.000  2.500  1.00  1.00 1000.000  0.00
1:GLY_6:HN         1:GLY_6:HA2         1.900  2.900  2.400  1.00  1.00 1000.000  0.00
1:GLY_6:HA1        1:TRB_7:HN          2.300  3.500  2.900  1.00  1.00 1000.000  0.00
1:GLY_6:HA2        1:TRB_7:HN          2.200  3.400  2.800  1.00  1.00 1000.000  0.00
1:GLY_6:HN         1:TRB_7:HN          2.200  3.400  2.800  1.00  1.00 1000.000  0.00
1:GLY_6:HA1        1:GLY_6:HA2         1.800  2.600  2.200  1.00  1.00 1000.000  0.00
1:GLY_6:HA1        1:TRB_7:HE3         3.200  7.700  4.000  1.00  1.00 1000.000  0.00
1:GLY_6:HA2        1:TRB_7:HE3         3.200  7.700  4.000  1.00  1.00 1000.000  0.00
1:TRB_7:HN         1:TRB_7:HB1         2.200  3.700  2.700  1.00  1.00 1000.000  0.00
1:TRB_7:HN         1:TRB_7:HB2         2.200  3.700  2.700  1.00  1.00 1000.000  0.00
1:TRB_7:HA         1:TRB_7:HB1         2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:TRB_7:HA         1:TRB_7:HB2         2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:TRB_7:HB1        1:TRB_7:HZ2         2.600  6.800  3.200  1.00  1.00 1000.000  0.00
1:TRB_7:HB2        1:TRB_7:HZ2         2.500  6.700  3.100  1.00  1.00 1000.000  0.00
1:TRB_7:HB1        1:TRB_7:HZ3         2.600  6.800  3.200  1.00  1.00 1000.000  0.00
1:TRB_7:HB2        1:TRB_7:HZ3         2.500  6.700  3.100  1.00  1.00 1000.000  0.00
1:TRB_7:HB1        1:TRB_7:HD1         2.300  6.000  2.900  1.00  1.00 1000.000  0.00
1:TRB_7:HB2        1:TRB_7:HD1         2.300  6.000  2.900  1.00  1.00 1000.000  0.00
1:TRB_7:HN         1:CYS_8:HN          2.000  3.000  2.500  1.00  1.00 1000.000  0.00
1:TRB_7:HB1        1:CYS_8:HN          2.600  4.500  3.300  1.00  1.00 1000.000  0.00
1:TRB_7:HB2        1:CYS_8:HN          2.900  4.800  3.600  1.00  1.00 1000.000  0.00
1:TRB_7:HB1        1:TRB_7:HB2         1.800  3.600  2.200  1.00  1.00 1000.000  0.00
1:TRB_7:HN         1:TRB_7:HD1         2.300  5.500  2.900  1.00  1.00 1000.000  0.00
1:TRB_7:HD1        1:TRB_7:HE1         2.000  7.000  2.500  1.00  1.00 1000.000  0.00
1:TRB_7:HE1        1:TRB_7:HE3         2.100  7.100  2.600  1.00  1.00 1000.000  0.00
1:CYS_8:HB1        1:CYS_8:HB2         2.300  4.500  2.900  1.00  1.00 1000.000  0.00
1:CYS_8:HN         1:CYS_9:HN          2.000  3.000  2.500  1.00  1.00 1000.000  0.00
1:CYS_8:HA         1:CYS_9:HN          2.900  4.800  3.600  1.00  1.00 1000.000  0.00
1:CYS_9:HN         1:CYS_9:HA          2.200  3.200  2.700  1.00  1.00 1000.000  0.00
1:CYS_9:HN         1:CYS_9:HBR         2.100  3.600  2.600  1.00  1.00 1000.000  0.00
1:CYS_9:HN         1:CYS_9:HBS         1.900  3.400  2.400  1.00  1.00 1000.000  0.00
1:CYS_9:HA         1:GTH_10:HN1        2.100  3.200  2.600  1.00  1.00 1000.000  0.00
1:CYS_9:HA         1:CYS_9:HBR         2.200  3.700  2.700  1.00  1.00 1000.000  0.00
1:CYS_9:HA         1:CYS_9:HBS         1.900  3.400  2.400  1.00  1.00 1000.000  0.00
1:CYS_9:HBS        1:GTH_10:HN1        2.500  4.200  3.100  1.00  1.00 1000.000  0.00
1:CYS_9:HBR        1:GTH_10:HN1        2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:CYS_9:HBR        1:CYS_9:HBS         1.700  3.500  2.100  1.00  1.00 1000.000  0.00
1:CYS_9:HN         1:GTH_10:HN1        3.100  5.700  4.400  1.00  1.00 1000.000  0.00
1:CYS_9:HN         1:GTH_10:CG         3.800  8.100  4.700  1.00  1.00 1000.000  0.00
1:GTH_10:HN1       1:GTH_10:HA         2.400  3.600  3.000  1.00  1.00 1000.000  0.00
1:GTH_10:HN1       1:GTH_10:HB         2.900  4.300  3.600  1.00  1.00 1000.000  0.00
1:GTH_10:HN1       1:GTH_10:CG         2.200  4.200  2.700  1.00  1.00 1000.000  0.00
1:GTH_10:HA        1:GTH_10:HB         2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:GTH_10:HA        1:GTH_10:CG         2.100  4.100  2.600  1.00  1.00 1000.000  0.00
1:GTH_10:HB        1:GTH_10:CG         2.000  4.000  2.500  1.00  1.00 1000.000  0.00
1:GTH_10:HA        1:ALA_11:HN         2.200  3.300  2.700  1.00  1.00 1000.000  0.00
1:GTH_10:CG        1:ALA_11:HN         2.500  4.200  3.100  1.00  1.00 1000.000  0.00
1:GTH_10:H10       1:GTH_10:H9         2.200  5.400  2.800  1.00  1.00 1000.000  0.00
1:GTH_10:H8        1:GTH_10:H10        2.600  5.900  3.300  1.00  1.00 1000.000  0.00
1:GTH_10:H8        1:GTH_10:H9         3.000  6.400  3.700  1.00  1.00 1000.000  0.00
1:GTH_10:H8        1:GTH_10:H7         2.300  5.500  2.900  1.00  1.00 1000.000  0.00
1:GTH_10:H2        1:GTH_10:H5         2.400  5.600  3.000  1.00  1.00 1000.000  0.00
1:GTH_10:H5        1:GTH_10:H61        2.800  6.200  3.500  1.00  1.00 1000.000  0.00
1:GTH_10:H4        1:GTH_10:H5         2.300  5.500  2.900  1.00  1.00 1000.000  0.00
1:GTH_10:H2        1:GTH_10:H4         2.200  5.400  2.800  1.00  1.00 1000.000  0.00
1:GTH_10:H2        1:GTH_10:H3         2.400  5.600  3.000  1.00  1.00 1000.000  0.00
1:GTH_10:H3        1:GTH_10:H4         2.600  6.000  3.300  1.00  1.00 1000.000  0.00
1:GTH_10:H1        1:GTH_10:H4         2.600  5.800  3.200  1.00  1.00 1000.000  0.00
1:GTH_10:H1        1:GTH_10:H3         2.800  6.200  3.500  1.00  1.00 1000.000  0.00
1:GTH_10:HN        1:GTH_10:H9         2.100  5.600  3.100  1.00  1.00 1000.000  0.00
1:GTH_10:HN        1:GTH_10:HB         2.800  6.200  3.500  1.00  1.00 1000.000  0.00
1:GTH_10:HN        1:GTH_10:H10        2.000  5.000  2.500  1.00  1.00 1000.000  0.00
1:GTH_10:HN        1:GTH_10:H8         2.100  5.100  2.600  1.00  1.00 1000.000  0.00
1:GTH_10:HN        1:GTH_10:C12        2.900  6.300  3.600  1.00  1.00 1000.000  0.00
1:GTH_10:HN        1:GTH_10:CG         3.400  7.300  4.500  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:GTH_10:H10        2.700  6.100  3.400  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:GTH_10:H9         3.200  7.200  4.000  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:GTH_10:H7         2.800  7.200  3.500  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:GTH_10:H3         2.300  5.500  2.900  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:GTH_10:H4         2.600  6.000  3.300  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:GTH_10:H9         2.100  5.600  3.100  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:ALA_11:HA         3.800  6.200  4.700  1.00  1.00 1000.000  0.00
1:GTH_10:C12       1:ALA_12:HA         3.800  6.200  4.700  1.00  1.00 1000.000  0.00
1:ALA_11:HN        1:ALA_11:HA         2.200  3.200  2.700  1.00  1.00 1000.000  0.00
1:ALA_11:HN        1:ALA_11:CB         2.300  5.000  2.900  1.00  1.00 1000.000  0.00
1:ALA_11:HA        1:ALA_11:CB         2.000  4.500  2.500  1.00  1.00 1000.000  0.00
1:ALA_11:CB        1:GTH_10:C12        2.300  5.500  2.900  1.00  1.00 1000.000  0.00
1:ALA_12:HN        1:ALA_12:HA         2.100  3.100  2.600  1.00  1.00 1000.000  0.00
1:ALA_12:HN        1:ALA_12:CB         2.100  3.100  2.600  1.00  1.00 1000.000  0.00
1:ALA_12:HA        1:ALA_12:CB         2.100  3.100  2.600  1.00  1.00 1000.000  0.00
1:ALA_12:CB        1:HYP_13:HD1        2.300  4.500  2.900  1.00  1.00 1000.000  0.00
1:HYP_13:HA        1:HYP_13:HD1        2.200  3.900  2.800  1.00  1.00 1000.000  0.00
1:HYP_13:HA        1:HYP_13:HB1        2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:HYP_13:HA        1:HYP_13:HB2        2.200  3.900  2.800  1.00  1.00 1000.000  0.00
1:HYP_13:HA        1:HYP_13:HG         2.300  4.000  2.900  1.00  1.00 1000.000  0.00
1:HYP_13:HB1       1:HYP_13:HG         2.700  5.300  3.200  1.00  1.00 1000.000  0.00
1:HYP_13:HB2       1:HYP_13:HG         2.500  4.700  3.100  1.00  1.00 1000.000  0.00
1:HYP_13:HB1       1:HYP_13:HD1        2.700  5.100  3.400  1.00  1.00 1000.000  0.00
1:HYP_13:HB2       1:HYP_13:HD1        2.500  4.700  3.100  1.00  1.00 1000.000  0.00
1:HYP_13:HB1       1:HYP_13:HB2        2.100  3.600  2.600  1.00  1.00 1000.000  0.00
1:HYP_13:HG        1:HYP_13:HD1        1.900  3.900  2.400  1.00  1.00 1000.000  0.00
!
#mixing_times
-9.990000E+02 
!
#3J_dihedral
1:ALA_11:HN        1:ALA_11:N         1:ALA_11:CA        1:ALA_11:HA         5.50  1.00 60.00 60.00 1000.000 -155.0  -80.0
1:ALA_12:HN        1:ALA_12:N         1:ALA_12:CA        1:ALA_12:HA         5.50  1.00 60.00 60.00 1000.000 -90.0  -30.0
1:CYS_3:HA         1:CYS_3:CA         1:CYS_3:CB         1:CYS_3:SG          5.50  1.00 60.00 60.00 1000.000 -150.0  150.0
1:ASP_5:HA         1:ASP_5:CA         1:ASP_5:CB         1:ASP_5:CG          5.50  1.00 60.00 60.00 1000.000  -90.0  -30.0
1:TRB_7:HA         1:TRB_7:CA         1:TRB_7:CB         1:TRB_7:CG          5.50  1.00 60.00 60.00 1000.000   30.0   90.0
1:CYS_9:HA         1:CYS_9:CA         1:CYS_9:CB         1:CYS_9:SG          5.50  1.00 60.00 60.00 1000.000 -150.0  150.0


  Entry H atom name         Submitted Coord H atom name
    1   1HN   CGU   1          1HN       GCG   1   9.822   1.233   5.151
    2   2HN   CGU   1          2HN       GCG   1  10.613   0.223   3.894
    3    HA   CGU   1           HA       GCG   1   9.478   2.945   3.609
    4   1HB   CGU   1          1HB       GCG   1  10.266   2.625   1.154
    5   2HB   CGU   1          2HB       GCG   1  10.850   1.045   1.620
    6    HG   CGU   1           HG       GCG   1  11.860   3.246   3.384
    1    H    CYS   2           H        CYS   2   7.632   3.525   2.564
    2    HA   CYS   2           HA       CYS   2   5.626   3.398   1.206
    3   1HB   CYS   2          1HB       CYS   2   7.162   1.182   0.310
    4   2HB   CYS   2          2HB       CYS   2   5.612   0.444   0.739
    5    H    CYS   3           H        CYS   3   5.513   0.094   2.603
    6    HA   CYS   3           HA       CYS   3   2.723   0.475   3.627
    7   1HB   CYS   3          1HB       CYS   3   4.709  -1.742   3.256
    8   2HB   CYS   3          2HB       CYS   3   3.707  -1.943   4.699
    9   1HN   CGU   4           HN       GCG   4   5.962   0.661   5.006
   10    HA   CGU   4           HA       GCG   4   4.923   1.352   7.765
   11   1HB   CGU   4          1HB       GCG   4   7.742   1.203   6.546
   12   2HB   CGU   4          2HB       GCG   4   7.475   1.942   8.106
   13    HG   CGU   4           HG       GCG   4   6.204  -0.478   8.529
   14    H    ASP   5           H        ASP   5   6.164   3.013   4.892
   15    HA   ASP   5           HA       ASP   5   5.801   5.773   5.825
   16   1HB   ASP   5          1HB       ASP   5   5.946   4.379   3.105
   17   2HB   ASP   5          2HB       ASP   5   5.392   6.043   3.146
   18    HD2  ASP   5           HD2      ASP   5   8.568   7.143   3.035
   19    H    GLY   6           H        GLY   6   3.486   3.332   5.366
   20   1HA   GLY   6          1HA       GLY   6   1.192   3.462   6.193
   21   2HA   GLY   6          2HA       GLY   6   1.372   5.208   6.237
   22   1HN   BTR   7           HN       TRB   7   2.201   4.877   3.171
   23    HA   BTR   7           HA       TRB   7  -0.678   4.940   2.118
   24   1HB   BTR   7          1HB       TRB   7   0.470   6.536   0.300
   25   2HB   BTR   7          2HB       TRB   7  -0.028   7.182   1.848
   26    HD1  BTR   7           HD1      TRB   7   1.820   8.058   3.594
   27    HE1  BTR   7           HE1      TRB   7   4.354   8.756   3.370
   28    HE3  BTR   7           HE3      TRB   7   2.657   5.780  -0.897
   29    HZ3  BTR   7           HZ3      TRB   7   4.922   5.866  -1.878
   30    HZ2  BTR   7           HZ2      TRB   7   6.367   8.213   1.421
   31    H    CYS   8           H        CYS   8   0.728   2.510   2.073
   32    HA   CYS   8           HA       CYS   8   1.117   2.036  -0.931
   33   1HB   CYS   8          2HB       CYS   8   3.236   2.268   0.836
   34   2HB   CYS   8          1HB       CYS   8   2.921   0.533   0.985
   35    H    CYS   9           H        CYS   9   0.464   0.494   2.225
   36    HA   CYS   9           HA       CYS   9   0.047  -2.244   1.322
   37   1HB   CYS   9          1HB       CYS   9  -0.587  -0.605   3.794
   38   2HB   CYS   9          2HB       CYS   9  -1.497  -2.115   3.622
   39    HN   GTH  10           HN       GTH  10  -7.178  -0.193   0.260
   40   1HN1  GTH  10           HN1      GTH  10  -1.824  -3.491   1.055
   41    HA   GTH  10           HA       GTH  10  -4.585  -2.846   0.829
   42    HB   GTH  10           HB       GTH  10  -4.276  -0.989  -0.610
   43   1HG   GTH  10          1HG       GTH  10  -2.618  -0.615  -2.204
   44   2HG   GTH  10          2HG       GTH  10  -1.773  -1.911  -1.423
   45   3HG   GTH  10          3HG       GTH  10  -2.729  -2.255  -2.890
   46    H1   GTH  10           H1       GTH  10  -8.052   2.803  -5.089
   47    H2   GTH  10           H2       GTH  10  -6.536  -1.008  -4.470
   48    H3   GTH  10           H3       GTH  10  -8.984  -0.757  -6.298
   49    HO3  GTH  10           HO3      GTH  10  -8.101  -2.478  -7.186
   50    H4   GTH  10           H4       GTH  10  -6.071   0.034  -6.953
   51    HO4  GTH  10           HO4      GTH  10  -8.275  -0.651  -8.477
   52    H5   GTH  10           H5       GTH  10  -6.664   2.256  -6.939
   53    HO5  GTH  10           HO5      GTH  10  -8.019   2.153  -8.646
   54   1H6   GTH  10          1H6       GTH  10  -9.989   0.847  -6.193
   55   2H6   GTH  10          2H6       GTH  10  -9.826   0.704  -4.439
   56    HO6  GTH  10           H6       GTH  10 -11.322   2.321  -5.448
   57    H7   GTH  10           H7       GTH  10  -9.077  -4.009  -1.327
   58    H8   GTH  10           H8       GTH  10  -6.578  -2.361  -0.433
   59    H9   GTH  10           H9       GTH  10  -6.358  -0.366  -2.688
   60    H10  GTH  10           H10      GTH  10  -8.905   0.210  -2.162
   61    H11  GTH  10           H11      GTH  10  -9.157  -1.739  -0.559
   62    HO9  GTH  10           HO9      GTH  10 -10.708  -1.253  -2.799
   63   1H12  GTH  10          1H12      GTH  10  -8.498  -3.525  -4.232
   64   2H12  GTH  10          2H12      GTH  10 -10.155  -3.141  -3.762
   65    HOA  GTH  10           HO10     GTH  10 -10.527  -5.160  -3.297
   66   1H14  GTH  10          1H14      GTH  10  -5.341   2.332   0.983
   67   2H14  GTH  10          2H14      GTH  10  -6.901   1.561   1.391
   68   3H14  GTH  10          3H14      GTH  10  -6.870   3.102   0.501
   69    H    ALA  11           H        ALA  11  -5.748  -4.332  -0.725
   70    HA   ALA  11           HA       ALA  11  -4.863  -7.079  -1.017
   71   1HB   ALA  11          2HB       ALA  11  -7.155  -5.594  -1.661
   72   2HB   ALA  11          3HB       ALA  11  -6.543  -6.017  -3.283
   73   3HB   ALA  11          1HB       ALA  11  -6.904  -7.292  -2.098
   74    H    ALA  12           H        ALA  12  -5.074  -4.988  -3.897
   75    HA   ALA  12           HA       ALA  12  -3.913  -5.306  -6.054
   76   1HB   ALA  12          1HB       ALA  12  -2.184  -4.153  -3.815
   77   2HB   ALA  12          2HB       ALA  12  -1.388  -4.472  -5.364
   78   3HB   ALA  12          3HB       ALA  12  -2.787  -3.366  -5.289
   79    HA   HYP  13           HA       HYP  13  -1.877  -9.509  -5.164
   80   1HB   HYP  13          1HB       HYP  13  -4.022 -10.565  -5.217
   81   2HB   HYP  13          2HB       HYP  13  -3.327 -11.152  -6.732
   82   1HD   HYP  13          1HD       HYP  13  -5.240  -7.770  -5.616
   83   2HD   HYP  13          2HD       HYP  13  -4.661  -7.238  -7.221
   84    HOD  HYP  13           HH       HYP  13  -6.250  -9.613  -5.858
   85    HG   HYP  13           HG       HYP  13  -4.497  -9.411  -8.065
   86    HXT  HYP  13           HXT      HYP  13  -1.042  -7.641  -8.220
   
  No H/Q in entry =          86