*HEADER    TOXIN                                   04-APR-01   1IDG              
*TITLE     THE NMR SOLUTION STRUCTURE OF THE COMPLEX FORMED BETWEEN              
*TITLE    2 ALPHA-BUNGAROTOXIN AND AN 18MER COGNATE PEPTIDE                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ALPHA-BUNGAROTOXIN;                                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: LONG NEUROTOXIN 1;                                          
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: ACETYLCHOLINE RECEPTOR PROTEIN, ALPHA CHAIN;               
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 SYNONYM: NACHR-ALPHA1-SUBUNIT;                                       
*COMPND   9 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS;                          
*SOURCE   3 ORGANISM_COMMON: MANY-BANDED KRAIT;                                  
*SOURCE   4 OTHER_DETAILS: PURCHASED FROM SIGMA;                                 
*SOURCE   5 MOL_ID: 2;                                                           
*SOURCE   6 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA;                            
*SOURCE   7 ORGANISM_COMMON: PACIFIC ELECTRIC RAY;                               
*SOURCE   8 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   9 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE  10 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
*SOURCE  11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE  12 EXPRESSION_SYSTEM_PLASMID: PET-31B(+)                                
*KEYWDS    ALPHA-BUNGAROTOXIN, NICOTINIC ACETYLCHOLINE RECEPTOR, ALPHA           
*KEYWDS   2 1 SUBUNIT, NMR, PROTEIN-PROTEIN INTERACTION, CATION-PI               
*KEYWDS   3 INTERACTION                                                          
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    H.ZENG, L.MOISE, M.A.GRANT, E.HAWROT                                  
*REVDAT   1   25-APR-01 1IDG    0                                                
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assign (resid 44 and name HB# ) (resid 45 and name HN ) 5.0 3.2 0.0
assign (resid 44 and name HB# ) (resid 45 and name HN ) 5.0 3.2 0.0
assign (resid 45 and name HA ) (resid 45 and name HB# ) 5.0 3.2 0.0
assign (resid 45 and name HA ) (resid 45 and name HN ) 5.0 3.2 0.0
assign (resid 45 and name HB# ) (resid 45 and name HN ) 5.0 3.2 0.0
assign (resid 45 and name HA ) (resid 46 and name HN ) 4.0 2.2 0.0
assign (resid 45 and name HB# ) (resid 46 and name HN ) 4.0 2.2 0.0
assign (resid 46 and name HA ) (resid 46 and name HB# ) 5.0 3.2 0.0
assign (resid 46 and name HA ) (resid 46 and name HN ) 5.0 3.2 0.0
assign (resid 46 and name HB# ) (resid 46 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HN ) (resid 46 and name HN ) 4.0 2.2 0.0
assign (resid 45 and name HA ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 45 and name HB# ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 46 and name HA ) (resid 47 and name HB ) 5.0 3.2 0.0
assign (resid 46 and name HA ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 46 and name HB# ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HG# ) (resid 47 and name HB ) 5.0 3.2 0.0
assign (resid 47 and name HA ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HB ) (resid 47 and name HN ) 4.0 2.2 0.0
assign (resid 47 and name HG# ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HA ) (resid 48 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HB ) (resid 48 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HG# ) (resid 48 and name HN ) 5.0 3.2 0.0
assign (resid 48 and name HA ) (resid 48 and name HB# ) 4.0 2.2 0.0
assign (resid 48 and name HA ) (resid 48 and name HN ) 3.0 1.2 0.0
assign (resid 48 and name HB# ) (resid 48 and name HN ) 4.0 2.2 0.0
assign (resid 48 and name HA ) (resid 50 and name HB# ) 4.0 2.2 0.0
assign (resid 49 and name HA ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 49 and name HB# ) (resid 50 and name HN ) 5.0 3.2 0.0
assign (resid 50 and name HA ) (resid 50 and name HB# ) 4.0 2.2 0.0
assign (resid 50 and name HA ) (resid 50 and name HB# ) 4.0 2.2 0.0
assign (resid 50 and name HA ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 50 and name HB# ) (resid 50 and name HN ) 3.0 1.2 0.0
assign (resid 50 and name HB# ) (resid 50 and name HN ) 5.0 3.2 0.0
assign (resid 50 and name HA ) (resid 51 and name HN ) 4.0 2.2 0.0
assign (resid 50 and name HB# ) (resid 51 and name HN ) 4.0 2.2 0.0
assign (resid 51 and name HA ) (resid 51 and name HN ) 4.0 2.2 0.0
assign (resid 51 and name HB# ) (resid 51 and name HN ) 4.0 2.2 0.0
assign (resid 51 and name HG# ) (resid 51 and name HN ) 4.0 2.2 0.0
assign (resid 52 and name HD# ) (resid 51 and name HN ) 5.0 3.2 0.0
assign (resid 51 and name HA ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 51 and name HB# ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 52 and name HA ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 52 and name HB# ) (resid 52 and name HN ) 4.0 2.2 0.0
assign (resid 52 and name HD# ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 52 and name HG# ) (resid 52 and name HN ) 4.0 2.2 0.0
assign (resid 55 and name HG# ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HA ) (resid 54 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HB# ) (resid 54 and name HN ) 4.0 2.2 0.0
assign (resid 54 and name HE# ) (resid 54 and name HN ) 3.0 1.2 0.0
assign (resid 55 and name HA ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HB# ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HG# ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HG# ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HB# ) (resid 55 and name HB# ) 5.0 3.2 0.0
assign (resid 27 and name HN ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HA ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HG# ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HA ) (resid 56 and name HB# ) 3.0 1.2 0.0
assign (resid 56 and name HA ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HB# ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HG# ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HG# ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HA ) (resid 57 and name HN ) 4.0 2.2 0.0
assign (resid 56 and name HB# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HG# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HG# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 57 and name HA ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 57 and name HB# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 57 and name HG# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 57 and name HG# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 26 and name HA ) (resid 58 and name HN ) 5.0 3.2 0.0
assign (resid 57 and name HA ) (resid 58 and name HN ) 4.0 2.2 0.0
assign (resid 57 and name HB# ) (resid 58 and name HN ) 3.0 1.2 0.0
assign (resid 57 and name HG# ) (resid 58 and name HN ) 5.0 3.2 0.0
assign (resid 58 and name HA ) (resid 58 and name HB ) 5.0 3.2 0.0
assign (resid 58 and name HA ) (resid 58 and name HN ) 5.0 3.2 0.0
assign (resid 58 and name HB ) (resid 58 and name HN ) 5.0 3.2 0.0
assign (resid 58 and name HG# ) (resid 58 and name HN ) 4.0 2.2 0.0
assign (resid 24 and name HA ) (resid 59 and name HA ) 4.0 2.2 0.0
assign (resid 48 and name HA ) (resid 59 and name HB# ) 5.0 3.2 0.0
assign (resid 58 and name HA ) (resid 59 and name HN ) 4.0 2.2 0.0
assign (resid 58 and name HG# ) (resid 59 and name HN ) 5.0 3.2 0.0
assign (resid 59 and name HB# ) (resid 59 and name HA ) 5.0 3.2 0.0
assign (resid 59 and name HA ) (resid 59 and name HB# ) 5.0 3.2 0.0
assign (resid 59 and name HA ) (resid 59 and name HB# ) 5.0 3.2 0.0
assign (resid 59 and name HB1 ) (resid 59 and name HB2 ) 4.0 2.2 0.0
assign (resid 59 and name HA ) (resid 59 and name HN ) 5.0 3.2 0.0
assign (resid 59 and name HB# ) (resid 59 and name HN ) 5.0 3.2 0.0
assign (resid 59 and name HB# ) (resid 59 and name HN ) 5.0 3.2 0.0
assign (resid 22 and name HB# ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 23 and name HN ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 24 and name HA ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 59 and name HA ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 59 and name HB# ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 60 and name HB# ) (resid 60 and name HA ) 5.0 3.2 0.0
assign (resid 60 and name HB# ) (resid 60 and name HA ) 4.0 2.2 0.0
assign (resid 60 and name HA ) (resid 60 and name HB# ) 5.0 3.2 0.0
assign (resid 60 and name HA ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 60 and name HB# ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 22 and name HB# ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 60 and name HA ) (resid 61 and name HN ) 4.0 2.2 0.0
assign (resid 60 and name HB# ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 61 and name HA ) (resid 61 and name HB# ) 3.0 1.2 0.0
assign (resid 61 and name HB1 ) (resid 61 and name HB2 ) 5.0 3.2 0.0
assign (resid 61 and name HA ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 61 and name HB# ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 61 and name HB# ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 62 and name HN ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 1 and name HG# ) (resid 62 and name HN ) 5.0 3.2 0.0
assign (resid 61 and name HA ) (resid 62 and name HN ) 5.0 3.2 0.0
assign (resid 62 and name HA ) (resid 62 and name HN ) 5.0 3.2 0.0
assign (resid 62 and name HB ) (resid 62 and name HN ) 4.0 2.2 0.0
assign (resid 62 and name HA ) (resid 63 and name HN ) 4.0 2.2 0.0
assign (resid 62 and name HB ) (resid 63 and name HN ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 63 and name HB# ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 63 and name HN ) 5.0 3.2 0.0
assign (resid 63 and name HB# ) (resid 63 and name HN ) 5.0 3.2 0.0
assign (resid 3 and name HA ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 64 and name HN ) 4.0 2.2 0.0
assign (resid 63 and name HB# ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 64 and name HB# ) 4.0 2.2 0.0
assign (resid 64 and name HB1 ) (resid 64 and name HB2 ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HB# ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HB# ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HG# ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 65 and name HN ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 65 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 65 and name HN ) 3.0 1.2 0.0
assign (resid 65 and name HA ) (resid 65 and name HB# ) 4.0 2.2 0.0
assign (resid 65 and name HA ) (resid 65 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HB# ) (resid 65 and name HN ) 5.0 3.2 0.0
assign (resid 65 and name HB# ) (resid 65 and name HN ) 5.0 3.2 0.0
assign (resid 66 and name HA ) (resid 65 and name HB# ) 5.0 3.2 0.0
assign (resid 4 and name HD# ) (resid 66 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 66 and name HN ) 5.0 3.2 0.0
assign (resid 65 and name HA ) (resid 66 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HN ) (resid 66 and name HN ) 5.0 3.2 0.0
assign (resid 66 and name HA ) (resid 66 and name HN ) 5.0 3.2 0.0
assign (resid 66 and name HB# ) (resid 66 and name HN ) 5.0 3.2 0.0
assign (resid 67 and name HA ) (resid 68 and name HN ) 5.0 3.2 0.0
assign (resid 68 and name HA ) (resid 68 and name HN ) 4.0 2.2 0.0
assign (resid 68 and name HB# ) (resid 68 and name HN ) 5.0 3.2 0.0
assign (resid 68 and name HB# ) (resid 68 and name HN ) 5.0 3.2 0.0
assign (resid 70 and name HA ) (resid 70 and name HN ) 5.0 3.2 0.0
assign (resid 70 and name HB# ) (resid 70 and name HN ) 4.0 2.2 0.0
assign (resid 70 and name HE# ) (resid 70 and name HN ) 5.0 3.2 0.0
assign (resid 70 and name HG# ) (resid 70 and name HN ) 4.0 2.2 0.0
assign (resid 38 and name HB# ) (resid 71 and name HN ) 4.0 2.2 0.0
assign (resid 70 and name HA ) (resid 71 and name HN ) 5.0 3.2 0.0
assign (resid 70 and name HE# ) (resid 71 and name HN ) 5.0 3.2 0.0
assign (resid 71 and name HA ) (resid 71 and name HN ) 4.0 2.2 0.0
assign (resid 71 and name HB# ) (resid 71 and name HN ) 3.0 1.2 0.0
assign (resid 70 and name HA ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 71 and name HA ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HA ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HB# ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HD# ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HG# ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HG# ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 74 and name HA1 ) (resid 74 and name HA2 ) 5.0 3.2 0.0
assign (resid 74 and name HA# ) (resid 74 and name HN ) 5.0 3.2 0.0
assign (resid 74 and name HA# ) (resid 74 and name HN ) 4.0 2.2 0.0
assign (resid 182 and name HA ) (resid 182 and name HN ) 5.0 3.2 0.0
assign (resid 183 and name HA# ) (resid 183 and name HN ) 4.0 2.2 0.0
assign (resid 183 and name HA# ) (resid 184 and name HN ) 5.0 3.2 0.0
assign (resid 184 and name HA ) (resid 184 and name HB# ) 3.0 1.2 0.0
assign (resid 184 and name HA ) (resid 184 and name HN ) 5.0 3.2 0.0
assign (resid 184 and name HB# ) (resid 184 and name HN ) 5.0 3.2 0.0
assign (resid 184 and name HA ) (resid 185 and name HN ) 5.0 3.2 0.0
assign (resid 184 and name HB# ) (resid 185 and name HN ) 4.0 2.2 0.0
assign (resid 185 and name HA ) (resid 185 and name HN ) 4.0 2.2 0.0
assign (resid 185 and name HB# ) (resid 185 and name HN ) 5.0 3.2 0.0
assign (resid 185 and name HG# ) (resid 185 and name HN ) 5.0 3.2 0.0
assign (resid 185 and name HG# ) (resid 185 and name HN ) 5.0 3.2 0.0
assign (resid 185 and name HA ) (resid 186 and name HN ) 5.0 3.2 0.0
assign (resid 185 and name HG# ) (resid 186 and name HN ) 3.0 1.2 0.0
assign (resid 186 and name HA ) (resid 186 and name HB# ) 4.0 2.2 0.0
assign (resid 186 and name HA ) (resid 186 and name HB# ) 4.0 2.2 0.0
assign (resid 186 and name HB1 ) (resid 186 and name HB2 ) 5.0 3.2 0.0
assign (resid 186 and name HA ) (resid 186 and name HN ) 3.0 1.2 0.0
assign (resid 186 and name HB# ) (resid 186 and name HN ) 5.0 3.2 0.0
assign (resid 186 and name HB# ) (resid 186 and name HN ) 5.0 3.2 0.0
assign (resid 186 and name HA ) (resid 187 and name HN ) 5.0 3.2 0.0
assign (resid 187 and name HA ) (resid 187 and name HB# ) 3.0 1.2 0.0
assign (resid 187 and name HA ) (resid 187 and name HN ) 5.0 3.2 0.0
assign (resid 187 and name HB# ) (resid 187 and name HN ) 3.0 1.2 0.0
assign (resid 187 and name HB# ) (resid 187 and name HN ) 5.0 3.2 0.0
assign (resid 187 and name HA ) (resid 188 and name HN ) 5.0 3.2 0.0
assign (resid 187 and name HB# ) (resid 188 and name HN ) 3.0 1.2 0.0
assign (resid 188 and name HA ) (resid 188 and name HN ) 5.0 3.2 0.0
assign (resid 188 and name HB# ) (resid 188 and name HN ) 3.0 1.2 0.0
assign (resid 188 and name HG# ) (resid 188 and name HN ) 3.0 1.2 0.0
assign (resid 188 and name HG# ) (resid 188 and name HN ) 5.0 3.2 0.0
assign (resid 39 and name HA ) (resid 189 and name HB# ) 5.0 3.2 0.0
assign (resid 39 and name HG# ) (resid 189 and name HN ) 5.0 3.2 0.0
assign (resid 188 and name HA ) (resid 189 and name HN ) 4.0 2.2 0.0
assign (resid 188 and name HG# ) (resid 189 and name HN ) 5.0 3.2 0.0
assign (resid 188 and name HG# ) (resid 189 and name HN ) 4.0 2.2 0.0
assign (resid 189 and name HB# ) (resid 189 and name HA ) 5.0 3.2 0.0
assign (resid 189 and name HA ) (resid 189 and name HB# ) 5.0 3.2 0.0
assign (resid 189 and name HB1 ) (resid 189 and name HB2 ) 3.0 1.2 0.0
assign (resid 189 and name HA ) (resid 189 and name HN ) 4.0 2.2 0.0
assign (resid 189 and name HB# ) (resid 189 and name HN ) 5.0 3.2 0.0
assign (resid 189 and name HB# ) (resid 189 and name HN ) 3.0 1.2 0.0
assign (resid 189 and name HA ) (resid 190 and name HN ) 5.0 3.2 0.0
assign (resid 190 and name HA ) (resid 190 and name HB# ) 3.0 1.2 0.0
assign (resid 190 and name HB1 ) (resid 190 and name HB2 ) 5.0 3.2 0.0
assign (resid 190 and name HA ) (resid 190 and name HN ) 5.0 3.2 0.0
assign (resid 190 and name HB# ) (resid 190 and name HN ) 5.0 3.2 0.0
assign (resid 190 and name HB# ) (resid 190 and name HN ) 5.0 3.2 0.0
assign (resid 38 and name HA ) (resid 191 and name HN ) 5.0 3.2 0.0
assign (resid 40 and name HG# ) (resid 191 and name HN ) 4.0 2.2 0.0
assign (resid 190 and name HA ) (resid 191 and name HN ) 5.0 3.2 0.0
assign (resid 190 and name HB# ) (resid 191 and name HN ) 4.0 2.2 0.0
assign (resid 191 and name HA ) (resid 191 and name HN ) 5.0 3.2 0.0
assign (resid 8 and name HB ) (resid 192 and name HN ) 5.0 3.2 0.0
assign (resid 69 and name HG# ) (resid 192 and name HN ) 5.0 3.2 0.0
assign (resid 69 and name HG# ) (resid 192 and name HN ) 5.0 3.2 0.0
assign (resid 192 and name HA ) (resid 192 and name HN ) 4.0 2.2 0.0
assign (resid 192 and name HB# ) (resid 192 and name HN ) 4.0 2.2 0.0
assign (resid 192 and name HA ) (resid 193 and name HN ) 4.0 2.2 0.0
assign (resid 192 and name HB# ) (resid 193 and name HN ) 3.0 1.2 0.0
assign (resid 193 and name HA ) (resid 193 and name HB# ) 3.0 1.2 0.0
assign (resid 193 and name HA ) (resid 193 and name HN ) 4.0 2.2 0.0
assign (resid 193 and name HB# ) (resid 193 and name HN ) 5.0 3.2 0.0
assign (resid 10 and name HG# ) (resid 195 and name HN ) 5.0 3.2 0.0
assign (resid 10 and name HG# ) (resid 195 and name HN ) 5.0 3.2 0.0
assign (resid 195 and name HA ) (resid 195 and name HB# ) 5.0 3.2 0.0
assign (resid 195 and name HB1 ) (resid 195 and name HB2 ) 5.0 3.2 0.0
assign (resid 195 and name HA ) (resid 195 and name HN ) 5.0 3.2 0.0
assign (resid 195 and name HB# ) (resid 195 and name HN ) 5.0 3.2 0.0
assign (resid 195 and name HB# ) (resid 195 and name HN ) 5.0 3.2 0.0
assign (resid 196 and name HN ) (resid 195 and name HN ) 5.0 3.2 0.0
assign (resid 10 and name HD# ) (resid 196 and name HN ) 5.0 3.2 0.0
assign (resid 195 and name HA ) (resid 196 and name HN ) 5.0 3.2 0.0
assign (resid 196 and name HA ) (resid 196 and name HN ) 4.0 2.2 0.0
assign (resid 196 and name HB ) (resid 196 and name HN ) 5.0 3.2 0.0
assign (resid 196 and name HG# ) (resid 196 and name HN ) 5.0 3.2 0.0
assign (resid 196 and name HA ) (resid 198 and name HB# ) 3.0 1.2 0.0
assign (resid 198 and name HB# ) (resid 198 and name HA ) 5.0 3.2 0.0
assign (resid 198 and name HB# ) (resid 198 and name HA ) 5.0 3.2 0.0
assign (resid 198 and name HA ) (resid 198 and name HB# ) 5.0 3.2 0.0
assign (resid 198 and name HB1 ) (resid 198 and name HB2 ) 5.0 3.2 0.0
assign (resid 198 and name HA ) (resid 198 and name HN ) 5.0 3.2 0.0
assign (resid 198 and name HB# ) (resid 198 and name HN ) 5.0 3.2 0.0
assign (resid 198 and name HB# ) (resid 198 and name HN ) 5.0 3.2 0.0


* The following is the peptide (a18mer)  dihedral angle constraint.

assign (resid 185 and name c) (resid 186 and name n) (resid 186 and name ca) (resid 186 and name c) 1.0 -120.0 40.0 2
assign (resid 187 and name c) (resid 188 and name n) (resid 188 and name ca) (resid 188 and name c) 1.0 -120.0 40.0 2
assign (resid 188 and name c) (resid 189 and name n) (resid 189 and name ca) (resid 189 and name c) 1.0 -120.0 40.0 2
assign (resid 189 and name c) (resid 190 and name n) (resid 190 and name ca) (resid 190 and name c) 1.0 -120.0 40.0 2
assign (resid 195 and name c) (resid 196 and name n) (resid 196 and name ca) (resid 196 and name c) 1.0 -120.0 40.0 2
assign (resid 197 and name c) (resid 198 and name n) (resid 198 and name ca) (resid 198 and name c) 1.0 -120.0 40.0 2
assign (resid 186 and name c) (resid 187 and name n) (resid 187 and name ca) (resid 187 and name c) 1.0 -60.0 30.0 2
assign (resid 190 and name c) (resid 191 and name n) (resid 191 and name ca) (resid 191 and name c) 1.0 -60.0 30.0 2
assign (resid 191 and name c) (resid 192 and name n) (resid 192 and name ca) (resid 192 and name c) 1.0 -60.0 30.0 2

  Entry H atom name         Submitted Coord H atom name
    1   1H    ILE   1          1H        ILE   1  -2.852  18.361  -6.462
    2   2H    ILE   1          2H        ILE   1  -4.231  17.634  -6.989
    3   3H    ILE   1          3H        ILE   1  -3.163  18.270  -8.086
    4    HA   ILE   1           HA       ILE   1  -2.811  15.985  -8.215
    5    HB   ILE   1           HB       ILE   1  -0.699  17.163  -6.315
    6   1HG1  ILE   1          1HG1      ILE   1  -0.628  18.547  -8.215
    7   2HG1  ILE   1          2HG1      ILE   1   0.710  17.436  -8.401
    8   1HG2  ILE   1          1HG2      ILE   1   0.880  15.387  -7.221
    9   2HG2  ILE   1          2HG2      ILE   1  -0.517  14.557  -7.946
   10   3HG2  ILE   1          3HG2      ILE   1  -0.407  14.766  -6.188
   11   1HD1  ILE   1          1HD1      ILE   1  -0.667  16.078 -10.081
   12   2HD1  ILE   1          2HD1      ILE   1  -0.344  17.752 -10.601
   13   3HD1  ILE   1          3HD1      ILE   1  -1.943  17.312  -9.962
   14    H    VAL   2           H        VAL   2  -3.972  14.396  -7.442
   15    HA   VAL   2           HA       VAL   2  -4.658  14.293  -4.459
   16    HB   VAL   2           HB       VAL   2  -6.483  14.732  -6.863
   17   1HG1  VAL   2          1HG1      VAL   2  -7.613  12.803  -5.896
   18   2HG1  VAL   2          2HG1      VAL   2  -8.517  14.261  -5.460
   19   3HG1  VAL   2          3HG1      VAL   2  -7.469  13.455  -4.250
   20   1HG2  VAL   2          1HG2      VAL   2  -6.184  15.992  -4.062
   21   2HG2  VAL   2          2HG2      VAL   2  -5.765  16.731  -5.617
   22   3HG2  VAL   2          3HG2      VAL   2  -7.466  16.441  -5.212
   23    H    CYS   3           H        CYS   3  -4.016  12.537  -3.749
   24    HA   CYS   3           HA       CYS   3  -4.040   9.858  -4.983
   25   1HB   CYS   3          1HB       CYS   3  -2.715  10.982  -2.817
   26   2HB   CYS   3          2HB       CYS   3  -4.052  10.251  -1.940
   27    H    HIS   4           H        HIS   4  -5.433   8.059  -4.335
   28    HA   HIS   4           HA       HIS   4  -8.297   8.733  -3.588
   29   1HB   HIS   4          1HB       HIS   4  -7.167   5.898  -3.772
   30   2HB   HIS   4          2HB       HIS   4  -8.841   6.400  -3.762
   31    HD1  HIS   4           HD1      HIS   4  -7.850   4.369  -5.838
   32    HD2  HIS   4           HD2      HIS   4  -8.103   8.612  -6.461
   33    HE1  HIS   4           HE1      HIS   4  -7.903   4.906  -8.361
   34    HE2  HIS   4           HE2      HIS   4  -8.095   7.424  -8.840
   35    H    THR   5           H        THR   5  -9.107   6.966  -1.732
   36    HA   THR   5           HA       THR   5  -7.181   7.042   0.645
   37    HB   THR   5           HB       THR   5  -8.819   5.730   1.942
   38    HG1  THR   5           HG1      THR   5 -10.614   6.512  -0.078
   39   1HG2  THR   5          1HG2      THR   5 -10.248   8.313   1.255
   40   2HG2  THR   5          2HG2      THR   5  -8.627   8.379   1.989
   41   3HG2  THR   5          3HG2      THR   5  -9.942   7.535   2.818
   42    H    THR   6           H        THR   6  -5.693   5.890  -0.599
   43    HA   THR   6           HA       THR   6  -4.248   4.293   0.120
   44    HB   THR   6           HB       THR   6  -4.210   4.116   2.430
   45    HG1  THR   6           HG1      THR   6  -4.620   6.330   2.866
   46   1HG2  THR   6          1HG2      THR   6  -7.151   4.087   2.548
   47   2HG2  THR   6          2HG2      THR   6  -6.566   5.518   3.416
   48   3HG2  THR   6          3HG2      THR   6  -5.967   3.925   3.854
   49    H    ALA   7           H        ALA   7  -6.937   2.571   1.632
   50    HA   ALA   7           HA       ALA   7  -5.442   0.024   0.993
   51   1HB   ALA   7          1HB       ALA   7  -4.038   1.225   2.685
   52   2HB   ALA   7          2HB       ALA   7  -4.774  -0.219   3.423
   53   3HB   ALA   7          3HB       ALA   7  -5.441   1.402   3.760
   54    H    THR   8           H        THR   8  -6.623  -1.640   1.150
   55    HA   THR   8           HA       THR   8  -8.544  -2.895   1.026
   56    HB   THR   8           HB       THR   8 -10.629  -2.709   2.195
   57    HG1  THR   8           HG1      THR   8  -9.505  -0.509   3.541
   58   1HG2  THR   8          1HG2      THR   8  -9.916  -3.106   4.544
   59   2HG2  THR   8          2HG2      THR   8  -8.292  -2.480   4.188
   60   3HG2  THR   8          3HG2      THR   8  -8.860  -3.985   3.400
   61    H    SER   9           H        SER   9  -8.956   0.575   0.761
   62    HA   SER   9           HA       SER   9 -11.589   0.122  -0.423
   63   1HB   SER   9          1HB       SER   9 -10.338   2.779   0.540
   64   2HB   SER   9          2HB       SER   9 -12.054   2.434   0.362
   65    HG   SER   9           HG       SER   9 -11.648   0.714   1.937
   66    HA   PRO  10           HA       PRO  10 -10.955   2.796  -4.223
   67   1HB   PRO  10          1HB       PRO  10 -13.613   3.226  -4.868
   68   2HB   PRO  10          2HB       PRO  10 -12.757   1.714  -5.176
   69   1HG   PRO  10          1HG       PRO  10 -14.601   2.366  -2.839
   70   2HG   PRO  10          2HG       PRO  10 -14.654   0.930  -3.862
   71   1HD   PRO  10          1HD       PRO  10 -13.396   0.991  -1.386
   72   2HD   PRO  10          2HD       PRO  10 -12.812  -0.066  -2.700
   73    H    ILE  11           H        ILE  11 -13.193   3.791  -1.530
   74    HA   ILE  11           HA       ILE  11 -12.691   6.721  -2.230
   75    HB   ILE  11           HB       ILE  11 -15.080   7.175  -1.766
   76   1HG1  ILE  11          1HG1      ILE  11 -14.272   7.110  -4.053
   77   2HG1  ILE  11          2HG1      ILE  11 -14.504   5.371  -4.166
   78   1HG2  ILE  11          1HG2      ILE  11 -16.844   5.463  -1.644
   79   2HG2  ILE  11          2HG2      ILE  11 -15.649   5.082  -0.421
   80   3HG2  ILE  11          3HG2      ILE  11 -15.642   4.139  -1.914
   81   1HD1  ILE  11          1HD1      ILE  11 -16.347   6.810  -5.289
   82   2HD1  ILE  11          2HD1      ILE  11 -16.942   5.583  -4.164
   83   3HD1  ILE  11          3HD1      ILE  11 -16.876   7.273  -3.666
   84    H    SER  12           H        SER  12 -12.896   8.268  -0.694
   85    HA   SER  12           HA       SER  12 -14.603   8.017   1.432
   86   1HB   SER  12          1HB       SER  12 -12.151   6.931   2.492
   87   2HB   SER  12          2HB       SER  12 -12.363   8.449   3.320
   88    HG   SER  12           HG       SER  12 -14.398   6.489   2.944
   89    H    ALA  13           H        ALA  13 -11.896  10.058   2.377
   90    HA   ALA  13           HA       ALA  13 -12.811  12.302   0.587
   91   1HB   ALA  13          1HB       ALA  13 -14.348  12.618   2.519
   92   2HB   ALA  13          2HB       ALA  13 -13.183  13.949   2.419
   93   3HB   ALA  13          3HB       ALA  13 -12.971  12.679   3.656
   94    H    VAL  14           H        VAL  14 -11.008  13.000  -0.189
   95    HA   VAL  14           HA       VAL  14  -8.535  11.732   0.968
   96    HB   VAL  14           HB       VAL  14  -7.945  11.281  -1.336
   97   1HG1  VAL  14          1HG1      VAL  14 -10.796  10.346  -0.676
   98   2HG1  VAL  14          2HG1      VAL  14  -9.691   9.589  -1.852
   99   3HG1  VAL  14          3HG1      VAL  14  -9.257   9.637  -0.140
  100   1HG2  VAL  14          1HG2      VAL  14 -10.604  12.508  -2.309
  101   2HG2  VAL  14          2HG2      VAL  14  -9.405  11.628  -3.294
  102   3HG2  VAL  14          3HG2      VAL  14  -9.003  13.212  -2.596
  103    H    THR  15           H        THR  15  -7.065  13.056  -1.411
  104    HA   THR  15           HA       THR  15  -5.571  14.729  -1.762
  105    HB   THR  15           HB       THR  15  -5.642  16.954  -1.119
  106    HG1  THR  15           HG1      THR  15  -7.426  16.304   0.964
  107   1HG2  THR  15          1HG2      THR  15  -7.708  16.290  -2.518
  108   2HG2  THR  15          2HG2      THR  15  -7.887  17.772  -1.551
  109   3HG2  THR  15          3HG2      THR  15  -8.638  16.256  -1.008
  110    H    CYS  16           H        CYS  16  -3.479  14.785  -1.276
  111    HA   CYS  16           HA       CYS  16  -2.493  14.569   1.633
  112   1HB   CYS  16          1HB       CYS  16  -1.341  12.937   0.301
  113   2HB   CYS  16          2HB       CYS  16  -0.867  14.142  -0.909
  114    HA   PRO  17           HA       PRO  17  -2.951  18.739  -0.020
  115   1HB   PRO  17          1HB       PRO  17  -4.252  20.020   2.088
  116   2HB   PRO  17          2HB       PRO  17  -4.904  18.841   0.953
  117   1HG   PRO  17          1HG       PRO  17  -4.296  18.423   3.834
  118   2HG   PRO  17          2HG       PRO  17  -5.247  17.419   2.733
  119   1HD   PRO  17          1HD       PRO  17  -2.418  17.073   3.568
  120   2HD   PRO  17          2HD       PRO  17  -3.491  15.950   2.757
  121    HA   PRO  18           HA       PRO  18  -1.623  22.536   2.316
  122   1HB   PRO  18          1HB       PRO  18  -0.021  22.710   4.570
  123   2HB   PRO  18          2HB       PRO  18  -1.735  22.306   4.620
  124   1HG   PRO  18          1HG       PRO  18   0.622  20.345   4.577
  125   2HG   PRO  18          2HG       PRO  18  -0.713  20.384   5.750
  126   1HD   PRO  18          1HD       PRO  18  -0.800  18.681   3.619
  127   2HD   PRO  18          2HD       PRO  18  -2.291  19.530   4.121
  128    H    GLY  19           H        GLY  19   1.570  21.404   3.348
  129   1HA   GLY  19          1HA       GLY  19   2.504  21.399   0.440
  130   2HA   GLY  19          2HA       GLY  19   3.610  21.248   1.801
  131    H    GLU  20           H        GLU  20   3.071  18.068   1.602
  132    HA   GLU  20           HA       GLU  20   4.590  19.747  -0.320
  133   1HB   GLU  20          1HB       GLU  20   5.265  19.660   2.413
  134   2HB   GLU  20          2HB       GLU  20   5.566  17.975   2.124
  135   1HG   GLU  20          1HG       GLU  20   7.702  18.705   1.720
  136   2HG   GLU  20          2HG       GLU  20   7.144  18.903   0.078
  137    H    ASN  21           H        ASN  21   3.702  18.380  -1.591
  138    HA   ASN  21           HA       ASN  21   4.478  16.651  -2.808
  139   1HB   ASN  21          1HB       ASN  21   6.039  16.568  -0.228
  140   2HB   ASN  21          2HB       ASN  21   6.154  15.115  -1.099
  141   1HD2  ASN  21          1HD2      ASN  21   8.272  15.411  -1.684
  142   2HD2  ASN  21          2HD2      ASN  21   8.761  16.627  -2.987
  143    H    LEU  22           H        LEU  22   4.787  13.913  -0.912
  144    HA   LEU  22           HA       LEU  22   3.261  12.895  -3.345
  145   1HB   LEU  22          1HB       LEU  22   5.801  11.605  -2.228
  146   2HB   LEU  22          2HB       LEU  22   5.085  11.424  -3.797
  147    HG   LEU  22           HG       LEU  22   6.573  13.884  -2.723
  148   1HD1  LEU  22          1HD1      LEU  22   8.338  13.345  -4.382
  149   2HD1  LEU  22          2HD1      LEU  22   7.464  11.858  -4.821
  150   3HD1  LEU  22          3HD1      LEU  22   8.117  12.043  -3.164
  151   1HD2  LEU  22          1HD2      LEU  22   6.485  14.498  -5.394
  152   2HD2  LEU  22          2HD2      LEU  22   4.889  13.727  -5.214
  153   3HD2  LEU  22          3HD2      LEU  22   5.339  15.105  -4.229
  154    H    CYS  23           H        CYS  23   2.393  10.787  -3.341
  155    HA   CYS  23           HA       CYS  23   1.159  10.099  -0.724
  156   1HB   CYS  23          1HB       CYS  23   0.007  10.414  -3.005
  157   2HB   CYS  23          2HB       CYS  23   0.629   8.836  -3.477
  158    H    TYR  24           H        TYR  24   3.432   9.472  -0.116
  159    HA   TYR  24           HA       TYR  24   5.171   7.649  -0.819
  160   1HB   TYR  24          1HB       TYR  24   5.188   9.322   1.044
  161   2HB   TYR  24          2HB       TYR  24   4.243   8.264   2.057
  162    HD1  TYR  24           HD1      TYR  24   7.553   8.376   0.191
  163    HD2  TYR  24           HD2      TYR  24   5.452   7.176   3.746
  164    HE1  TYR  24           HE1      TYR  24   9.691   8.020   1.343
  165    HE2  TYR  24           HE2      TYR  24   7.592   6.785   4.880
  166    HH   TYR  24           HH       TYR  24   9.823   6.860   4.712
  167    H    ARG  25           H        ARG  25   4.360   5.763  -1.781
  168    HA   ARG  25           HA       ARG  25   2.616   3.938  -0.201
  169   1HB   ARG  25          1HB       ARG  25   1.989   4.661  -2.476
  170   2HB   ARG  25          2HB       ARG  25   3.375   3.841  -3.154
  171   1HG   ARG  25          1HG       ARG  25   1.741   1.976  -1.468
  172   2HG   ARG  25          2HG       ARG  25   0.706   2.802  -2.601
  173   1HD   ARG  25          1HD       ARG  25   3.281   1.266  -3.363
  174   2HD   ARG  25          2HD       ARG  25   1.670   0.559  -3.362
  175    HE   ARG  25           HE       ARG  25   0.954   2.232  -5.162
  176   1HH1  ARG  25          1HH1      ARG  25   4.424   1.510  -4.874
  177   2HH1  ARG  25          2HH1      ARG  25   4.634   1.816  -6.673
  178   1HH2  ARG  25          1HH2      ARG  25   1.301   2.531  -7.156
  179   2HH2  ARG  25          2HH2      ARG  25   2.980   2.355  -7.884
  180    H    LYS  26           H        LYS  26   3.366   2.509   0.992
  181    HA   LYS  26           HA       LYS  26   5.918   0.982   0.575
  182   1HB   LYS  26          1HB       LYS  26   3.888   1.269   2.751
  183   2HB   LYS  26          2HB       LYS  26   4.407  -0.366   2.573
  184   1HG   LYS  26          1HG       LYS  26   6.858   1.102   2.684
  185   2HG   LYS  26          2HG       LYS  26   5.780   2.013   3.727
  186   1HD   LYS  26          1HD       LYS  26   5.197  -0.124   5.006
  187   2HD   LYS  26          2HD       LYS  26   6.226  -1.021   3.915
  188   1HE   LYS  26          1HE       LYS  26   7.576  -0.766   5.815
  189   2HE   LYS  26          2HE       LYS  26   8.244   0.412   4.693
  190   1HZ   LYS  26          1HZ       LYS  26   7.017   2.154   5.886
  191   2HZ   LYS  26          2HZ       LYS  26   7.919   1.277   6.961
  192   3HZ   LYS  26          3HZ       LYS  26   6.289   1.033   6.864
  193    H    MET  27           H        MET  27   6.026  -0.871  -0.474
  194    HA   MET  27           HA       MET  27   3.604  -2.630  -0.897
  195   1HB   MET  27          1HB       MET  27   3.846  -1.020  -2.910
  196   2HB   MET  27          2HB       MET  27   5.369  -1.804  -3.291
  197   1HG   MET  27          1HG       MET  27   4.130  -4.005  -3.611
  198   2HG   MET  27          2HG       MET  27   2.619  -3.206  -3.130
  199   1HE   MET  27          1HE       MET  27   4.963  -2.502  -7.067
  200   2HE   MET  27          2HE       MET  27   4.631  -4.133  -6.406
  201   3HE   MET  27          3HE       MET  27   5.696  -3.007  -5.512
  202    H    TRP  28           H        TRP  28   4.331  -4.307   0.221
  203    HA   TRP  28           HA       TRP  28   6.927  -4.920   0.960
  204   1HB   TRP  28          1HB       TRP  28   4.905  -5.825   2.010
  205   2HB   TRP  28          2HB       TRP  28   4.745  -7.024   0.739
  206    HD1  TRP  28           HD1      TRP  28   6.783  -8.973   0.700
  207    HE1  TRP  28           HE1      TRP  28   8.279 -10.031   2.605
  208    HE3  TRP  28           HE3      TRP  28   5.896  -5.373   4.221
  209    HZ2  TRP  28           HZ2      TRP  28   8.998  -9.173   5.222
  210    HZ3  TRP  28           HZ3      TRP  28   6.976  -5.575   6.428
  211    HH2  TRP  28           HH2      TRP  28   8.486  -7.459   6.931
  212    H    CYS  29           H        CYS  29   5.458  -7.096  -1.489
  213    HA   CYS  29           HA       CYS  29   6.403  -8.297  -3.236
  214   1HB   CYS  29          1HB       CYS  29   6.818  -5.703  -3.884
  215   2HB   CYS  29          2HB       CYS  29   8.516  -6.168  -3.833
  216    H    ASP  30           H        ASP  30   7.087  -9.901  -1.757
  217    HA   ASP  30           HA       ASP  30   9.239  -9.864  -0.053
  218   1HB   ASP  30          1HB       ASP  30   7.315 -11.788  -0.664
  219   2HB   ASP  30          2HB       ASP  30   8.727 -12.641  -1.195
  220    H    ALA  31           H        ALA  31   9.614 -10.985  -3.374
  221    HA   ALA  31           HA       ALA  31  12.176  -9.803  -3.488
  222   1HB   ALA  31          1HB       ALA  31  12.574 -12.831  -3.468
  223   2HB   ALA  31          2HB       ALA  31  13.231 -11.621  -2.332
  224   3HB   ALA  31          3HB       ALA  31  13.781 -11.635  -4.004
  225    H    PHE  32           H        PHE  32  12.292 -12.251  -5.304
  226    HA   PHE  32           HA       PHE  32  11.628 -12.507  -8.002
  227   1HB   PHE  32          1HB       PHE  32  11.348 -14.065  -5.258
  228   2HB   PHE  32          2HB       PHE  32  10.381 -14.578  -6.589
  229    HD1  PHE  32           HD1      PHE  32  13.981 -14.036  -5.594
  230    HD2  PHE  32           HD2      PHE  32  11.306 -15.994  -8.343
  231    HE1  PHE  32           HE1      PHE  32  15.847 -15.367  -6.482
  232    HE2  PHE  32           HE2      PHE  32  13.185 -17.313  -9.220
  233    HZ   PHE  32           HZ       PHE  32  15.461 -17.006  -8.300
  234    H    CYS  33           H        CYS  33   9.853 -12.400  -4.802
  235    HA   CYS  33           HA       CYS  33   7.623 -12.427  -5.284
  236   1HB   CYS  33          1HB       CYS  33   6.470 -10.227  -5.605
  237   2HB   CYS  33          2HB       CYS  33   7.529 -10.415  -4.211
  238    H    SER  34           H        SER  34   7.194 -13.756  -6.838
  239    HA   SER  34           HA       SER  34   7.282 -13.060  -9.750
  240   1HB   SER  34          1HB       SER  34   6.519 -15.390 -10.109
  241   2HB   SER  34          2HB       SER  34   7.931 -15.279  -9.069
  242    HG   SER  34           HG       SER  34   6.168 -16.725  -8.443
  243    H    SER  35           H        SER  35   4.518 -14.325  -7.860
  244    HA   SER  35           HA       SER  35   2.793 -11.977  -8.873
  245   1HB   SER  35          1HB       SER  35   1.676 -14.785  -8.206
  246   2HB   SER  35          2HB       SER  35   0.752 -13.392  -8.781
  247    HG   SER  35           HG       SER  35   1.373 -14.963 -10.345
  248    H    ARG  36           H        ARG  36   3.899 -10.969  -7.006
  249    HA   ARG  36           HA       ARG  36   2.614 -11.538  -4.345
  250   1HB   ARG  36          1HB       ARG  36   5.464 -12.393  -4.989
  251   2HB   ARG  36          2HB       ARG  36   5.326 -11.497  -3.516
  252   1HG   ARG  36          1HG       ARG  36   4.889 -13.406  -2.482
  253   2HG   ARG  36          2HG       ARG  36   3.248 -13.209  -3.040
  254   1HD   ARG  36          1HD       ARG  36   4.149 -14.591  -5.204
  255   2HD   ARG  36          2HD       ARG  36   5.493 -15.011  -4.141
  256    HE   ARG  36           HE       ARG  36   3.578 -15.735  -2.413
  257   1HH1  ARG  36          1HH1      ARG  36   3.227 -16.164  -5.915
  258   2HH1  ARG  36          2HH1      ARG  36   1.769 -17.244  -5.655
  259   1HH2  ARG  36          1HH2      ARG  36   1.893 -16.906  -2.221
  260   2HH2  ARG  36          2HH2      ARG  36   0.982 -17.527  -3.690
  261    H    GLY  37           H        GLY  37   3.296 -10.259  -2.679
  262   1HA   GLY  37          1HA       GLY  37   3.680  -7.619  -2.199
  263   2HA   GLY  37          2HA       GLY  37   2.746  -7.449  -3.687
  264    H    LYS  38           H        LYS  38   0.605  -7.633  -3.515
  265    HA   LYS  38           HA       LYS  38  -1.278  -7.023  -2.401
  266   1HB   LYS  38          1HB       LYS  38  -2.708  -8.574  -1.319
  267   2HB   LYS  38          2HB       LYS  38  -2.097  -9.161  -2.817
  268   1HG   LYS  38          1HG       LYS  38  -0.610 -10.087  -0.347
  269   2HG   LYS  38          2HG       LYS  38  -2.243 -10.572  -0.416
  270   1HD   LYS  38          1HD       LYS  38  -0.795 -11.083  -3.016
  271   2HD   LYS  38          2HD       LYS  38   0.009 -11.821  -1.672
  272   1HE   LYS  38          1HE       LYS  38  -2.937 -12.310  -2.249
  273   2HE   LYS  38          2HE       LYS  38  -1.673 -13.286  -2.984
  274   1HZ   LYS  38          1HZ       LYS  38  -1.061 -13.864  -0.666
  275   2HZ   LYS  38          2HZ       LYS  38  -2.699 -14.167  -0.859
  276   3HZ   LYS  38          3HZ       LYS  38  -2.153 -12.866  -0.032
  277    H    VAL  39           H        VAL  39   0.277  -5.587  -1.485
  278    HA   VAL  39           HA       VAL  39  -0.238  -5.132   1.424
  279    HB   VAL  39           HB       VAL  39   2.689  -5.381   0.450
  280   1HG1  VAL  39          1HG1      VAL  39   1.611  -4.136   3.057
  281   2HG1  VAL  39          2HG1      VAL  39   3.265  -4.733   2.931
  282   3HG1  VAL  39          3HG1      VAL  39   2.725  -3.428   1.871
  283   1HG2  VAL  39          1HG2      VAL  39   2.994  -7.066   2.275
  284   2HG2  VAL  39          2HG2      VAL  39   1.793  -7.599   1.112
  285   3HG2  VAL  39          3HG2      VAL  39   1.282  -6.965   2.683
  286    H    VAL  40           H        VAL  40  -1.177  -3.275   0.976
  287    HA   VAL  40           HA       VAL  40   0.571  -1.094  -0.269
  288    HB   VAL  40           HB       VAL  40  -1.229   0.461  -0.342
  289   1HG1  VAL  40          1HG1      VAL  40  -2.067  -2.078  -1.849
  290   2HG1  VAL  40          2HG1      VAL  40  -0.894  -0.858  -2.395
  291   3HG1  VAL  40          3HG1      VAL  40  -2.606  -0.416  -2.198
  292   1HG2  VAL  40          1HG2      VAL  40  -3.560  -0.075   0.068
  293   2HG2  VAL  40          2HG2      VAL  40  -2.652  -0.308   1.572
  294   3HG2  VAL  40          3HG2      VAL  40  -3.165  -1.721   0.632
  295    H    GLU  41           H        GLU  41  -0.283   0.948   1.277
  296    HA   GLU  41           HA       GLU  41  -0.499   0.541   4.025
  297   1HB   GLU  41          1HB       GLU  41   2.231  -0.059   3.432
  298   2HB   GLU  41          2HB       GLU  41   2.326   1.561   4.043
  299   1HG   GLU  41          1HG       GLU  41   0.758  -0.532   5.633
  300   2HG   GLU  41          2HG       GLU  41   2.514  -0.634   5.573
  301    H    LEU  42           H        LEU  42   1.795   2.861   2.632
  302    HA   LEU  42           HA       LEU  42   1.832   5.068   2.571
  303   1HB   LEU  42          1HB       LEU  42   0.455   6.340   1.145
  304   2HB   LEU  42          2HB       LEU  42   0.936   4.879   0.427
  305    HG   LEU  42           HG       LEU  42  -1.785   4.660   1.708
  306   1HD1  LEU  42          1HD1      LEU  42  -1.890   7.032   0.965
  307   2HD1  LEU  42          2HD1      LEU  42  -1.383   6.546  -0.673
  308   3HD1  LEU  42          3HD1      LEU  42  -2.948   6.028  -0.043
  309   1HD2  LEU  42          1HD2      LEU  42  -2.310   3.388  -0.318
  310   2HD2  LEU  42          2HD2      LEU  42  -0.911   4.034  -1.201
  311   3HD2  LEU  42          3HD2      LEU  42  -0.684   2.899   0.154
  312    H    GLY  43           H        GLY  43   1.729   6.820   3.562
  313   1HA   GLY  43          1HA       GLY  43  -0.798   7.985   4.569
  314   2HA   GLY  43          2HA       GLY  43   0.310   7.664   5.904
  315    H    CYS  44           H        CYS  44   1.262   8.684   2.597
  316    HA   CYS  44           HA       CYS  44   2.367  10.459   1.766
  317   1HB   CYS  44          1HB       CYS  44   0.140  11.621   2.681
  318   2HB   CYS  44          2HB       CYS  44   1.269  12.508   3.712
  319    H    ALA  45           H        ALA  45   4.177  11.669   1.790
  320    HA   ALA  45           HA       ALA  45   5.640  12.201   4.412
  321   1HB   ALA  45          1HB       ALA  45   7.007  10.963   1.921
  322   2HB   ALA  45          2HB       ALA  45   6.736  10.167   3.497
  323   3HB   ALA  45          3HB       ALA  45   7.842  11.533   3.384
  324    H    ALA  46           H        ALA  46   7.636  13.607   3.694
  325    HA   ALA  46           HA       ALA  46   6.556  16.015   2.149
  326   1HB   ALA  46          1HB       ALA  46   8.872  15.854   4.184
  327   2HB   ALA  46          2HB       ALA  46   7.229  16.452   4.521
  328   3HB   ALA  46          3HB       ALA  46   8.275  17.329   3.398
  329    H    THR  47           H        THR  47   8.560  13.389   1.481
  330    HA   THR  47           HA       THR  47  10.397  14.831  -0.416
  331    HB   THR  47           HB       THR  47  11.236  15.462   1.818
  332    HG1  THR  47           HG1      THR  47  13.339  14.790   1.493
  333   1HG2  THR  47          1HG2      THR  47  12.394  13.873   3.353
  334   2HG2  THR  47          2HG2      THR  47  11.708  12.490   2.476
  335   3HG2  THR  47          3HG2      THR  47  10.637  13.611   3.320
  336    H    CYS  48           H        CYS  48  11.993  13.458  -1.426
  337    HA   CYS  48           HA       CYS  48  10.939  10.620  -1.857
  338   1HB   CYS  48          1HB       CYS  48  10.776  12.454  -3.715
  339   2HB   CYS  48          2HB       CYS  48  12.514  12.245  -3.914
  340    HA   PRO  49           HA       PRO  49  15.722   9.754  -1.277
  341   1HB   PRO  49          1HB       PRO  49  16.425   9.823   1.375
  342   2HB   PRO  49          2HB       PRO  49  16.428  11.270   0.357
  343   1HG   PRO  49          1HG       PRO  49  14.202  10.343   2.253
  344   2HG   PRO  49          2HG       PRO  49  14.976  11.946   2.195
  345   1HD   PRO  49          1HD       PRO  49  12.614  11.391   0.881
  346   2HD   PRO  49          2HD       PRO  49  13.819  12.547   0.197
  347    H    SER  50           H        SER  50  12.805   8.526  -0.213
  348    HA   SER  50           HA       SER  50  13.836   5.774   0.457
  349   1HB   SER  50          1HB       SER  50  11.702   6.576   1.449
  350   2HB   SER  50          2HB       SER  50  10.971   6.719  -0.165
  351    HG   SER  50           HG       SER  50  12.172   4.393   0.932
  352    H    LYS  51           H        LYS  51  14.587   4.629  -1.017
  353    HA   LYS  51           HA       LYS  51  14.070   4.301  -3.888
  354   1HB   LYS  51          1HB       LYS  51  15.972   5.701  -4.803
  355   2HB   LYS  51          2HB       LYS  51  14.662   6.653  -4.186
  356   1HG   LYS  51          1HG       LYS  51  15.850   7.579  -2.492
  357   2HG   LYS  51          2HG       LYS  51  16.785   6.148  -2.101
  358   1HD   LYS  51          1HD       LYS  51  18.323   6.604  -4.034
  359   2HD   LYS  51          2HD       LYS  51  17.354   8.010  -4.473
  360   1HE   LYS  51          1HE       LYS  51  17.883   8.511  -1.711
  361   2HE   LYS  51          2HE       LYS  51  19.345   7.647  -2.191
  362   1HZ   LYS  51          1HZ       LYS  51  19.493  10.057  -2.482
  363   2HZ   LYS  51          2HZ       LYS  51  18.240  10.039  -3.566
  364   3HZ   LYS  51          3HZ       LYS  51  19.666   9.297  -3.947
  365    H    LYS  52           H        LYS  52  15.164   2.930  -1.357
  366    HA   LYS  52           HA       LYS  52  18.099   2.535  -1.952
  367   1HB   LYS  52          1HB       LYS  52  16.736   2.139   0.751
  368   2HB   LYS  52          2HB       LYS  52  18.415   2.506   0.425
  369   1HG   LYS  52          1HG       LYS  52  17.881   4.832  -0.269
  370   2HG   LYS  52          2HG       LYS  52  16.177   4.506  -0.091
  371   1HD   LYS  52          1HD       LYS  52  16.403   5.557   1.831
  372   2HD   LYS  52          2HD       LYS  52  16.599   3.937   2.416
  373   1HE   LYS  52          1HE       LYS  52  18.126   5.854   3.356
  374   2HE   LYS  52          2HE       LYS  52  18.929   4.330   3.011
  375   1HZ   LYS  52          1HZ       LYS  52  20.184   6.277   2.259
  376   2HZ   LYS  52          2HZ       LYS  52  18.983   6.715   1.216
  377   3HZ   LYS  52          3HZ       LYS  52  19.793   5.284   0.997
  378    HA   PRO  53           HA       PRO  53  18.168  -1.740  -2.634
  379   1HB   PRO  53          1HB       PRO  53  19.480  -3.302  -0.749
  380   2HB   PRO  53          2HB       PRO  53  20.247  -2.056  -1.758
  381   1HG   PRO  53          1HG       PRO  53  19.313  -1.823   1.129
  382   2HG   PRO  53          2HG       PRO  53  20.834  -1.237   0.426
  383   1HD   PRO  53          1HD       PRO  53  18.638   0.382   0.867
  384   2HD   PRO  53          2HD       PRO  53  19.778   0.723  -0.479
  385    H    TYR  54           H        TYR  54  17.459  -2.644   0.744
  386    HA   TYR  54           HA       TYR  54  15.002  -4.228  -0.152
  387   1HB   TYR  54          1HB       TYR  54  15.076  -4.968   2.432
  388   2HB   TYR  54          2HB       TYR  54  15.893  -5.790   1.155
  389    HD1  TYR  54           HD1      TYR  54  16.557  -3.248   3.910
  390    HD2  TYR  54           HD2      TYR  54  18.266  -6.008   1.080
  391    HE1  TYR  54           HE1      TYR  54  18.811  -2.679   4.694
  392    HE2  TYR  54           HE2      TYR  54  20.504  -5.439   1.879
  393    HH   TYR  54           HH       TYR  54  21.713  -4.165   3.232
  394    H    GLU  55           H        GLU  55  13.859  -2.390  -0.634
  395    HA   GLU  55           HA       GLU  55  12.571  -1.006   1.790
  396   1HB   GLU  55          1HB       GLU  55  13.169   0.233  -0.958
  397   2HB   GLU  55          2HB       GLU  55  12.040   0.937   0.170
  398   1HG   GLU  55          1HG       GLU  55  14.883   0.384   1.171
  399   2HG   GLU  55          2HG       GLU  55  14.590   1.702   0.063
  400    H    GLU  56           H        GLU  56  10.732  -0.192  -0.645
  401    HA   GLU  56           HA       GLU  56   8.433  -1.892  -0.526
  402   1HB   GLU  56          1HB       GLU  56   9.455  -1.084   2.245
  403   2HB   GLU  56          2HB       GLU  56   7.760  -0.806   1.965
  404   1HG   GLU  56          1HG       GLU  56   7.159  -2.992   1.709
  405   2HG   GLU  56          2HG       GLU  56   8.748  -3.568   1.212
  406    H    VAL  57           H        VAL  57   9.248   1.089   1.221
  407    HA   VAL  57           HA       VAL  57   7.425   2.780  -0.395
  408    HB   VAL  57           HB       VAL  57   8.875   4.693   0.816
  409   1HG1  VAL  57          1HG1      VAL  57   7.166   3.889   2.985
  410   2HG1  VAL  57          2HG1      VAL  57   6.843   5.027   1.673
  411   3HG1  VAL  57          3HG1      VAL  57   6.379   3.364   1.502
  412   1HG2  VAL  57          1HG2      VAL  57   9.809   4.238   2.979
  413   2HG2  VAL  57          2HG2      VAL  57  10.541   2.995   1.916
  414   3HG2  VAL  57          3HG2      VAL  57   9.207   2.545   2.975
  415    H    THR  58           H        THR  58   7.813   4.026  -1.988
  416    HA   THR  58           HA       THR  58  10.603   4.250  -3.242
  417    HB   THR  58           HB       THR  58   9.623   3.825  -5.509
  418    HG1  THR  58           HG1      THR  58   7.331   2.892  -4.140
  419   1HG2  THR  58          1HG2      THR  58   9.389   1.388  -5.444
  420   2HG2  THR  58          2HG2      THR  58   9.152   1.392  -3.683
  421   3HG2  THR  58          3HG2      THR  58  10.713   1.885  -4.370
  422    H    CYS  59           H        CYS  59   8.333   6.125  -1.901
  423    HA   CYS  59           HA       CYS  59   7.133   8.017  -2.299
  424   1HB   CYS  59          1HB       CYS  59   8.243   9.719  -4.182
  425   2HB   CYS  59          2HB       CYS  59   8.502   9.713  -2.448
  426    H    CYS  60           H        CYS  60   5.588   9.107  -3.644
  427    HA   CYS  60           HA       CYS  60   4.715   7.508  -6.103
  428   1HB   CYS  60          1HB       CYS  60   3.780   6.885  -3.410
  429   2HB   CYS  60          2HB       CYS  60   2.433   7.556  -4.303
  430    H    SER  61           H        SER  61   5.271   9.570  -6.988
  431    HA   SER  61           HA       SER  61   3.579  11.948  -6.284
  432   1HB   SER  61          1HB       SER  61   5.167  13.192  -7.670
  433   2HB   SER  61          2HB       SER  61   6.060  12.107  -6.612
  434    HG   SER  61           HG       SER  61   6.140  12.276  -9.230
  435    H    THR  62           H        THR  62   3.243  13.340  -8.454
  436    HA   THR  62           HA       THR  62   2.327  13.777 -10.451
  437    HB   THR  62           HB       THR  62   2.131  12.332 -12.342
  438    HG1  THR  62           HG1      THR  62   2.573  10.159 -12.188
  439   1HG2  THR  62          1HG2      THR  62   4.447  11.556 -12.578
  440   2HG2  THR  62          2HG2      THR  62   4.707  11.604 -10.821
  441   3HG2  THR  62          3HG2      THR  62   4.453  13.119 -11.728
  442    H    ASP  63           H        ASP  63   0.455  10.849  -9.526
  443    HA   ASP  63           HA       ASP  63  -2.025  12.629  -9.488
  444   1HB   ASP  63          1HB       ASP  63  -2.089   9.789 -10.711
  445   2HB   ASP  63          2HB       ASP  63  -3.392  10.943 -10.621
  446    H    LYS  64           H        LYS  64  -3.727  10.786  -8.756
  447    HA   LYS  64           HA       LYS  64  -3.202   8.864  -6.654
  448   1HB   LYS  64          1HB       LYS  64  -4.928   7.495  -8.211
  449   2HB   LYS  64          2HB       LYS  64  -5.331   8.686  -7.025
  450   1HG   LYS  64          1HG       LYS  64  -6.727   9.310  -8.553
  451   2HG   LYS  64          2HG       LYS  64  -5.512  10.433  -9.029
  452   1HD   LYS  64          1HD       LYS  64  -5.009   9.232 -11.065
  453   2HD   LYS  64          2HD       LYS  64  -5.578   7.700 -10.431
  454   1HE   LYS  64          1HE       LYS  64  -7.877   8.235 -10.627
  455   2HE   LYS  64          2HE       LYS  64  -7.631   9.979 -10.650
  456   1HZ   LYS  64          1HZ       LYS  64  -6.369   8.766 -12.889
  457   2HZ   LYS  64          2HZ       LYS  64  -7.485   9.984 -12.814
  458   3HZ   LYS  64          3HZ       LYS  64  -7.994   8.401 -12.816
  459    H    CYS  65           H        CYS  65  -1.084   8.370  -6.850
  460    HA   CYS  65           HA       CYS  65   0.100   6.470  -8.782
  461   1HB   CYS  65          1HB       CYS  65   1.259   7.880  -6.916
  462   2HB   CYS  65          2HB       CYS  65   0.592   6.745  -5.740
  463    H    ASN  66           H        ASN  66  -2.384   6.130  -6.449
  464    HA   ASN  66           HA       ASN  66  -2.015   3.758  -5.113
  465   1HB   ASN  66          1HB       ASN  66  -4.768   4.781  -6.040
  466   2HB   ASN  66          2HB       ASN  66  -4.486   3.677  -4.710
  467   1HD2  ASN  66          1HD2      ASN  66  -4.109   4.593  -2.684
  468   2HD2  ASN  66          2HD2      ASN  66  -3.919   6.396  -2.425
  469    HA   PRO  67           HA       PRO  67  -2.921   0.690  -8.499
  470   1HB   PRO  67          1HB       PRO  67  -1.914  -1.588  -7.344
  471   2HB   PRO  67          2HB       PRO  67  -0.899  -0.268  -7.940
  472   1HG   PRO  67          1HG       PRO  67  -1.737  -0.798  -5.051
  473   2HG   PRO  67          2HG       PRO  67  -0.111  -0.415  -5.664
  474   1HD   PRO  67          1HD       PRO  67  -1.808   1.508  -4.578
  475   2HD   PRO  67          2HD       PRO  67  -0.606   1.906  -5.844
  476    H    HIS  68           H        HIS  68  -3.514  -1.227  -5.659
  477    HA   HIS  68           HA       HIS  68  -6.425  -1.418  -5.478
  478   1HB   HIS  68          1HB       HIS  68  -5.012  -3.379  -7.461
  479   2HB   HIS  68          2HB       HIS  68  -6.578  -3.714  -6.794
  480    HD1  HIS  68           HD1      HIS  68  -5.249  -2.508  -9.910
  481    HD2  HIS  68           HD2      HIS  68  -8.398  -1.274  -7.273
  482    HE1  HIS  68           HE1      HIS  68  -6.891  -0.943 -11.133
  483    HE2  HIS  68           HE2      HIS  68  -8.802  -0.125  -9.613
  484    HA   PRO  69           HA       PRO  69  -4.298  -5.303  -3.321
  485   1HB   PRO  69          1HB       PRO  69  -6.241  -7.257  -3.992
  486   2HB   PRO  69          2HB       PRO  69  -6.141  -6.370  -2.483
  487   1HG   PRO  69          1HG       PRO  69  -7.995  -5.878  -4.831
  488   2HG   PRO  69          2HG       PRO  69  -8.321  -5.655  -3.100
  489   1HD   PRO  69          1HD       PRO  69  -7.763  -3.566  -4.916
  490   2HD   PRO  69          2HD       PRO  69  -7.478  -3.435  -3.163
  491    H    LYS  70           H        LYS  70  -2.646  -5.737  -4.712
  492    HA   LYS  70           HA       LYS  70  -2.888  -5.308  -7.505
  493   1HB   LYS  70          1HB       LYS  70  -0.612  -6.080  -7.972
  494   2HB   LYS  70          2HB       LYS  70  -0.858  -4.787  -6.862
  495   1HG   LYS  70          1HG       LYS  70   0.778  -5.750  -5.737
  496   2HG   LYS  70          2HG       LYS  70  -0.501  -6.602  -4.893
  497   1HD   LYS  70          1HD       LYS  70   0.733  -7.896  -7.390
  498   2HD   LYS  70          2HD       LYS  70   1.764  -7.715  -6.031
  499   1HE   LYS  70          1HE       LYS  70   0.748  -9.437  -4.843
  500   2HE   LYS  70          2HE       LYS  70  -0.891  -8.985  -5.226
  501   1HZ   LYS  70          1HZ       LYS  70  -0.448 -10.006  -7.468
  502   2HZ   LYS  70          2HZ       LYS  70  -0.304 -11.055  -6.177
  503   3HZ   LYS  70          3HZ       LYS  70   1.049 -10.529  -6.947
  504    H    GLN  71           H        GLN  71  -1.980  -8.692  -6.551
  505    HA   GLN  71           HA       GLN  71  -2.982 -10.662  -7.420
  506   1HB   GLN  71          1HB       GLN  71  -3.446 -10.546  -5.169
  507   2HB   GLN  71          2HB       GLN  71  -4.679  -9.305  -5.291
  508   1HG   GLN  71          1HG       GLN  71  -6.341 -10.966  -6.083
  509   2HG   GLN  71          2HG       GLN  71  -5.122 -12.205  -6.163
  510   1HE2  GLN  71          1HE2      GLN  71  -7.313 -12.849  -4.917
  511   2HE2  GLN  71          2HE2      GLN  71  -6.712 -13.363  -3.275
  512    H    ARG  72           H        ARG  72  -4.019  -8.734  -9.582
  513    HA   ARG  72           HA       ARG  72  -6.468 -10.266 -10.288
  514   1HB   ARG  72          1HB       ARG  72  -5.587  -8.402 -12.446
  515   2HB   ARG  72          2HB       ARG  72  -7.168  -8.765 -11.850
  516   1HG   ARG  72          1HG       ARG  72  -5.352  -6.684 -10.517
  517   2HG   ARG  72          2HG       ARG  72  -6.535  -6.346 -11.734
  518   1HD   ARG  72          1HD       ARG  72  -7.607  -5.711  -9.804
  519   2HD   ARG  72          2HD       ARG  72  -8.382  -7.225 -10.198
  520    HE   ARG  72           HE       ARG  72  -6.382  -6.682  -7.925
  521   1HH1  ARG  72          1HH1      ARG  72  -8.982  -8.749  -9.151
  522   2HH1  ARG  72          2HH1      ARG  72  -9.285  -9.391  -7.450
  523   1HH2  ARG  72          1HH2      ARG  72  -6.819  -7.429  -6.066
  524   2HH2  ARG  72          2HH2      ARG  72  -8.139  -8.675  -5.799
  525    HA   PRO  73           HA       PRO  73  -2.833 -12.102  -9.123
  526   1HB   PRO  73          1HB       PRO  73  -3.147 -14.726 -10.102
  527   2HB   PRO  73          2HB       PRO  73  -4.295 -14.225  -8.822
  528   1HG   PRO  73          1HG       PRO  73  -4.773 -14.540 -11.763
  529   2HG   PRO  73          2HG       PRO  73  -5.991 -14.442 -10.448
  530   1HD   PRO  73          1HD       PRO  73  -5.728 -12.319 -12.052
  531   2HD   PRO  73          2HD       PRO  73  -5.926 -12.191 -10.358
  532    H    GLY  74           H        GLY  74  -2.842 -10.778 -12.676
  533   1HA   GLY  74          1HA       GLY  74  -4.335 -13.199 -13.420
  534   2HA   GLY  74          2HA       GLY  74  -3.927 -11.783 -14.330
  535   1H    TYR 181          1H        TYR 181  -4.761 -15.988  24.309
  536   2H    TYR 181          2H        TYR 181  -3.780 -15.261  25.410
  537   3H    TYR 181          3H        TYR 181  -4.637 -16.610  25.836
  538    HA   TYR 181           HA       TYR 181  -2.328 -17.213  25.510
  539   1HB   TYR 181          1HB       TYR 181  -4.206 -18.148  23.254
  540   2HB   TYR 181          2HB       TYR 181  -2.656 -18.889  23.567
  541    HD1  TYR 181           HD1      TYR 181  -2.353 -19.667  26.194
  542    HD2  TYR 181           HD2      TYR 181  -6.036 -19.450  23.971
  543    HE1  TYR 181           HE1      TYR 181  -3.249 -21.577  27.461
  544    HE2  TYR 181           HE2      TYR 181  -6.906 -21.363  25.247
  545    HH   TYR 181           HH       TYR 181  -4.982 -22.938  27.793
  546    H    ARG 182           H        ARG 182  -1.778 -17.570  22.399
  547    HA   ARG 182           HA       ARG 182  -1.747 -15.895  20.473
  548   1HB   ARG 182          1HB       ARG 182  -4.283 -17.329  21.305
  549   2HB   ARG 182          2HB       ARG 182  -4.122 -16.556  19.777
  550   1HG   ARG 182          1HG       ARG 182  -2.740 -18.124  18.847
  551   2HG   ARG 182          2HG       ARG 182  -1.732 -18.243  20.249
  552   1HD   ARG 182          1HD       ARG 182  -2.491 -20.331  20.422
  553   2HD   ARG 182          2HD       ARG 182  -3.782 -19.635  21.349
  554    HE   ARG 182           HE       ARG 182  -5.055 -19.513  18.953
  555   1HH1  ARG 182          1HH1      ARG 182  -2.868 -22.123  19.959
  556   2HH1  ARG 182          2HH1      ARG 182  -3.733 -23.304  18.849
  557   1HH2  ARG 182          1HH2      ARG 182  -5.972 -20.924  17.733
  558   2HH2  ARG 182          2HH2      ARG 182  -5.374 -22.659  17.669
  559    H    GLY 183           H        GLY 183  -1.760 -14.027  20.134
  560   1HA   GLY 183          1HA       GLY 183  -3.711 -12.385  19.277
  561   2HA   GLY 183          2HA       GLY 183  -3.709 -11.838  20.968
  562    H    TRP 184           H        TRP 184  -0.465 -10.719  18.671
  563    HA   TRP 184           HA       TRP 184   0.012 -12.456  17.421
  564   1HB   TRP 184          1HB       TRP 184  -0.110 -14.532  17.495
  565   2HB   TRP 184          2HB       TRP 184  -0.848 -14.405  19.002
  566    HD1  TRP 184           HD1      TRP 184  -4.064 -14.130  17.967
  567    HE1  TRP 184           HE1      TRP 184  -5.263 -16.221  16.883
  568    HE3  TRP 184           HE3      TRP 184   0.168 -16.664  16.588
  569    HZ2  TRP 184           HZ2      TRP 184  -4.359 -18.440  15.389
  570    HZ3  TRP 184           HZ3      TRP 184  -0.080 -18.778  15.333
  571    HH2  TRP 184           HH2      TRP 184  -2.300 -19.654  14.752
  572    H    LYS 185           H        LYS 185  -0.206 -11.398  15.697
  573    HA   LYS 185           HA       LYS 185  -0.968 -11.730  13.384
  574   1HB   LYS 185          1HB       LYS 185  -0.118 -14.095  15.144
  575   2HB   LYS 185          2HB       LYS 185  -0.539 -14.390  13.480
  576   1HG   LYS 185          1HG       LYS 185   1.798 -14.219  13.717
  577   2HG   LYS 185          2HG       LYS 185   1.260 -13.017  12.590
  578   1HD   LYS 185          1HD       LYS 185   1.654 -11.962  15.431
  579   2HD   LYS 185          2HD       LYS 185   3.059 -12.696  14.686
  580   1HE   LYS 185          1HE       LYS 185   3.227 -10.404  14.194
  581   2HE   LYS 185          2HE       LYS 185   2.865 -11.198  12.666
  582   1HZ   LYS 185          1HZ       LYS 185   0.872  -9.712  14.285
  583   2HZ   LYS 185          2HZ       LYS 185   0.575 -10.423  12.830
  584   3HZ   LYS 185          3HZ       LYS 185   1.634  -9.181  12.911
  585    H    HIS 186           H        HIS 186  -4.429 -12.721  12.763
  586    HA   HIS 186           HA       HIS 186  -4.026 -11.174  11.222
  587   1HB   HIS 186          1HB       HIS 186  -3.746  -9.820  13.372
  588   2HB   HIS 186          2HB       HIS 186  -2.052  -9.758  13.112
  589    HD1  HIS 186           HD1      HIS 186  -5.320  -8.806  11.002
  590    HD2  HIS 186           HD2      HIS 186  -1.283  -7.621  11.883
  591    HE1  HIS 186           HE1      HIS 186  -4.744  -6.602   9.797
  592    HE2  HIS 186           HE2      HIS 186  -2.344  -5.794  10.268
  593    H    TRP 187           H        TRP 187  -1.722  -9.810  10.191
  594    HA   TRP 187           HA       TRP 187  -1.077 -12.184   8.380
  595   1HB   TRP 187          1HB       TRP 187  -2.688  -9.598   7.956
  596   2HB   TRP 187          2HB       TRP 187  -1.955 -10.419   6.650
  597    HD1  TRP 187           HD1      TRP 187  -4.872 -10.772   9.069
  598    HE1  TRP 187           HE1      TRP 187  -6.255 -12.972   8.703
  599    HE3  TRP 187           HE3      TRP 187  -1.566 -12.983   5.956
  600    HZ2  TRP 187           HZ2      TRP 187  -5.811 -15.318   7.177
  601    HZ3  TRP 187           HZ3      TRP 187  -1.980 -15.285   5.205
  602    HH2  TRP 187           HH2      TRP 187  -4.072 -16.454   5.784
  603    H    VAL 188           H        VAL 188   1.868  -9.404   8.088
  604    HA   VAL 188           HA       VAL 188   1.156  -7.878   6.674
  605    HB   VAL 188           HB       VAL 188  -0.164  -8.402   4.626
  606   1HG1  VAL 188          1HG1      VAL 188   1.732  -9.389   3.470
  607   2HG1  VAL 188          2HG1      VAL 188   2.458  -9.900   5.017
  608   3HG1  VAL 188          3HG1      VAL 188   2.272  -8.162   4.622
  609   1HG2  VAL 188          1HG2      VAL 188  -1.388 -10.392   4.741
  610   2HG2  VAL 188          2HG2      VAL 188  -0.057 -10.762   3.724
  611   3HG2  VAL 188          3HG2      VAL 188  -0.005 -11.341   5.402
  612    H    TYR 189           H        TYR 189  -2.181  -6.357   7.410
  613    HA   TYR 189           HA       TYR 189  -1.761  -4.989   5.765
  614   1HB   TYR 189          1HB       TYR 189   0.828  -5.924   4.645
  615   2HB   TYR 189          2HB       TYR 189   0.158  -4.335   4.813
  616    HD1  TYR 189           HD1      TYR 189  -0.269  -4.007   7.747
  617    HD2  TYR 189           HD2      TYR 189   2.895  -6.021   5.643
  618    HE1  TYR 189           HE1      TYR 189   1.128  -3.938   9.769
  619    HE2  TYR 189           HE2      TYR 189   4.291  -5.927   7.643
  620    HH   TYR 189           HH       TYR 189   4.352  -5.455   9.839
  621    H    TYR 190           H        TYR 190  -3.651  -6.282   4.866
  622    HA   TYR 190           HA       TYR 190  -2.873  -6.107   2.010
  623   1HB   TYR 190          1HB       TYR 190  -4.795  -7.912   1.373
  624   2HB   TYR 190          2HB       TYR 190  -3.128  -8.018   1.181
  625    HD1  TYR 190           HD1      TYR 190  -5.822  -8.903   3.715
  626    HD2  TYR 190           HD2      TYR 190  -2.121 -10.002   1.827
  627    HE1  TYR 190           HE1      TYR 190  -6.207 -11.262   4.303
  628    HE2  TYR 190           HE2      TYR 190  -2.483 -12.334   2.469
  629    HH   TYR 190           HH       TYR 190  -5.578 -13.397   3.828
  630    H    THR 191           H        THR 191  -3.763  -4.618   1.227
  631    HA   THR 191           HA       THR 191  -6.349  -3.570   0.995
  632    HB   THR 191           HB       THR 191  -5.442  -4.304  -1.674
  633    HG1  THR 191           HG1      THR 191  -3.380  -3.130  -1.409
  634   1HG2  THR 191          1HG2      THR 191  -6.595  -2.209  -1.311
  635   2HG2  THR 191          2HG2      THR 191  -4.972  -1.870  -1.945
  636   3HG2  THR 191          3HG2      THR 191  -5.308  -1.659  -0.221
  637    H    CYS 192           H        CYS 192  -5.867  -6.969   0.659
  638    HA   CYS 192           HA       CYS 192  -7.937  -7.951  -0.983
  639   1HB   CYS 192          1HB       CYS 192  -6.698  -9.575   0.358
  640   2HB   CYS 192          2HB       CYS 192  -7.156  -8.795   1.880
  641    H    CYS 193           H        CYS 193  -9.986  -8.275  -0.859
  642    HA   CYS 193           HA       CYS 193 -12.248  -8.065  -0.359
  643   1HB   CYS 193          1HB       CYS 193 -12.524  -8.383   2.378
  644   2HB   CYS 193          2HB       CYS 193 -12.412  -9.626   1.178
  645    HA   PRO 194           HA       PRO 194 -12.095  -3.387   0.441
  646   1HB   PRO 194          1HB       PRO 194 -13.768  -2.881  -1.903
  647   2HB   PRO 194          2HB       PRO 194 -12.042  -2.661  -1.763
  648   1HG   PRO 194          1HG       PRO 194 -13.673  -5.070  -2.729
  649   2HG   PRO 194          2HG       PRO 194 -12.212  -4.345  -3.484
  650   1HD   PRO 194          1HD       PRO 194 -12.029  -6.625  -2.053
  651   2HD   PRO 194          2HD       PRO 194 -10.771  -5.347  -1.778
  652    H    ASP 195           H        ASP 195 -15.528  -2.504   0.041
  653    HA   ASP 195           HA       ASP 195 -14.012  -2.160   2.474
  654   1HB   ASP 195          1HB       ASP 195 -13.223  -0.402   0.904
  655   2HB   ASP 195          2HB       ASP 195 -14.870   0.145   0.611
  656    H    THR 196           H        THR 196 -18.024  -2.186   2.602
  657    HA   THR 196           HA       THR 196 -16.884  -1.622  -0.123
  658    HB   THR 196           HB       THR 196 -19.330  -3.176  -0.232
  659    HG1  THR 196           HG1      THR 196 -16.663  -3.228  -0.927
  660   1HG2  THR 196          1HG2      THR 196 -18.973  -4.198   2.113
  661   2HG2  THR 196          2HG2      THR 196 -18.688  -5.418   0.818
  662   3HG2  THR 196          3HG2      THR 196 -17.380  -4.630   1.606
  663    HA   PRO 197           HA       PRO 197 -19.863   1.682  -0.319
  664   1HB   PRO 197          1HB       PRO 197 -20.246   2.033  -3.141
  665   2HB   PRO 197          2HB       PRO 197 -18.940   2.651  -2.164
  666   1HG   PRO 197          1HG       PRO 197 -18.660   0.592  -4.152
  667   2HG   PRO 197          2HG       PRO 197 -17.467   1.167  -3.011
  668   1HD   PRO 197          1HD       PRO 197 -19.204  -1.283  -2.810
  669   2HD   PRO 197          2HD       PRO 197 -17.562  -1.057  -2.242
  670    H    TYR 198           H        TYR 198 -21.419   0.037  -3.106
  671    HA   TYR 198           HA       TYR 198 -23.059  -1.537  -3.147
  672   1HB   TYR 198          1HB       TYR 198 -22.136  -2.828  -1.576
  673   2HB   TYR 198          2HB       TYR 198 -22.161  -1.678  -0.309
  674    HD1  TYR 198           HD1      TYR 198 -24.272  -4.126  -2.086
  675    HD2  TYR 198           HD2      TYR 198 -23.972  -1.514   1.322
  676    HE1  TYR 198           HE1      TYR 198 -26.350  -5.064  -1.168
  677    HE2  TYR 198           HE2      TYR 198 -26.053  -2.460   2.222
  678    HH   TYR 198           HH       TYR 198 -28.208  -3.710   0.711