*HEADER    ELECTRON TRANSPORT                      20-AUG-98   1BQX              
*TITLE     ARTIFICIAL FE8S8 FERREDOXIN: THE D13C VARIANT OF BACILLUS             
*TITLE    2 SCHLEGELII FE7S8 FERREDOXIN                                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: FERREDOXIN;                                                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SCHLEGELII;                            
*SOURCE   3 COLLECTION: ATCC 43741;                                              
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_STRAIN: JM 109;                                    
*SOURCE   6 EXPRESSION_SYSTEM_PLASMID: PKKFD D13C                                
*KEYWDS    IRON-SULFUR PROTEIN, ELECTRON TRANSPORT                               
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    S.AONO, D.BENTROP, I.BERTINI, G.COSENZA, C.LUCHINAT                   
*REVDAT   2   29-DEC-99 1BQX    4       HEADER COMPND REMARK JRNL                
*REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
*REVDAT   1   26-AUG-98 1BQX    0                                                

   1 ALA                                                                         
         HA     39 CYS  HB3     4.30                                            
         HA     41 ASP- HN      4.50                                            
         QB     36 PRO  HA      3.80                                            
         QB     36 PRO  HB3     4.10                                            
         QB     39 CYS  HB3     3.94                                            
  2 TYR                                                                         
         HN     39 CYS  HB3     3.50                                            
         HA      3 VAL  HN      2.90                                            
         HA      3 VAL  HB      4.60                                            
         HA      3 VAL  QQG     7.80                                            
         HA     56 HIS  HN      5.70                                            
         HA     56 HIS  HA      2.40                                            
         HA     56 HIS  HD2     6.00                                            
         HA     57 GLU- HN      3.10                                            
         QR     41 ASP- HN      4.80                                            
         QD     46 GLU- HA      8.00                                            
         QD     46 GLU- HB2     8.00                                            
         QD     46 GLU- HB3     8.00                                            
         QD     56 HIS  HN      8.00                                            
         QD     56 HIS  HB2     8.00                                            
         HE2    46 GLU- HB2     5.00                                            
         HE2    46 GLU- HB3     5.00                                            
         HE2    46 GLU- QB      4.77                                            
  3 VAL                                                                         
         N      55 TYR  O       3.30                                            
         HN      3 VAL  HB      2.80                                            
         HN      4 ILE  HN      5.20                                            
         HN     55 TYR  HN      3.10                                            
         HN     55 TYR  HB2     6.00                                            
         HN     55 TYR  QD      8.00                                            
         HN     55 TYR  O       2.40                                            
         HN     56 HIS  HA      3.30                                            
         HN     57 GLU- HN      4.80                                            
         HN     60 VAL  QQG     8.40                                            
         HA      4 ILE  HN      2.80                                            
         HA     34 ILE  HN      5.80                                            
         HB      4 ILE  HN      5.20                                            
         HB     55 TYR  HN      6.00                                            
         HB     57 GLU- HA      5.00                                            
         HB     57 GLU- HB2     6.00                                            
         HB     57 GLU- HB3     6.00                                            
         HB     57 GLU- QB      5.32                                            
         HB     68 ILE  QG2     6.70                                            
         HB     68 ILE  QG1     4.38                                            
         QQG     4 ILE  HN      6.20                                            
         QQG     5 THR  QG2     7.30                                            
         QQG    55 TYR  HN      8.40                                            
         QQG    57 GLU- HN      7.60                                            
         QQG    57 GLU- QB      7.78                                            
         QQG    67 TYR  HN      8.40                                            
         QQG    67 TYR  HB2     8.40                                            
         QQG    67 TYR  HB3     6.70                                            
         QQG    68 ILE  HN      7.60                                            
         QQG    68 ILE  HA      5.20                                            
         QQG    68 ILE  HB      8.40                                            
         QQG    68 ILE  QG1     8.88                                            
         QQG    68 ILE  QD1     6.00                                            
         QQG    71 ASN  HN      6.50                                            
         QQG    71 ASN  QD2     9.40                                            
  4 ILE                                                                         
         HN      4 ILE  HB      3.40                                            
         HN     34 ILE  HN      3.70                                            
         HN     71 ASN  QD2     7.00                                            
         HA      5 THR  HN      3.50                                            
         HA      5 THR  QG2     7.00                                            
         HA      8 CYS  HB3     5.00                                            
         HA     54 ILE  HA      3.30                                            
         HB     31 GLN  HE21    6.00                                            
         HB     31 GLN  HE22    6.00                                            
         HB     33 TYR  HA      5.80                                            
         HB     71 ASN  QD2     7.00                                            
  5 THR                                                                         
         HN      5 THR  QG2     4.10                                            
         HA      5 THR  HB      2.80                                            
         HA      5 THR  QG2     3.40                                            
         HA     67 TYR  HB3     4.30                                            
         HA     67 TYR  QD      6.10                                            
         HA     67 TYR  QE      8.00                                            
         HB      6 GLU- HB3     3.80                                            
         HB     64 TRP  HA      6.00                                            
         HB     64 TRP  HB2     6.00                                            
         HB     64 TRP  HD1     6.00                                            
         HB     64 TRP  HE3     3.70                                            
         HB     64 TRP  HE1     6.00                                            
         HB     67 TYR  QD      7.00                                            
         HB     67 TYR  QE      7.20                                            
         QG2    55 TYR  HN      4.70                                            
         QG2    55 TYR  QD      6.70                                            
         QG2    55 TYR  QE      7.80                                            
         QG2    60 VAL  HA      4.90                                            
         QG2    60 VAL  QQG     6.70                                            
         QG2    61 PRO  HD2     5.40                                            
         QG2    64 TRP  HA      7.00                                            
         QG2    64 TRP  HB2     5.60                                            
         QG2    64 TRP  HB3     4.60                                            
         QG2    64 TRP  HE3     5.70                                            
         QG2    67 TYR  HN      7.00                                            
         QG2    67 TYR  HB2     4.10                                            
         QG2    67 TYR  HB3     4.40                                            
         QG2    67 TYR  QD      7.90                                            
         QG2    67 TYR  QE      6.50                                            
         QG2    68 ILE  QD1     5.50                                            
  6 GLU-                                                                        
         HA      6 GLU- HB2     2.90                                            
         HA      6 GLU- HG2     3.30                                            
         HA      6 GLU- HG3     3.30                                            
         HA      6 GLU- QG      2.84                                            
         HA      9 ILE  HN      4.30                                            
         HA      9 ILE  HB      3.70                                            
         HA      9 ILE  HG12    5.10                                            
         HA      9 ILE  HG13    5.10                                            
         HA      9 ILE  QG1     4.63                                            
         HA      9 ILE  QD1     4.00                                            
         HA     67 TYR  QE      6.80                                            
         HB2     6 GLU- HG2     3.00                                            
         HB2     6 GLU- HG3     3.00                                            
         HB2     6 GLU- QG      2.67                                            
         HB2     7 PRO  QG      7.00                                            
         HB2     7 PRO  QD      6.58                                            
         HB2    64 TRP  HE1     4.90                                            
         HB2    64 TRP  HZ2     4.80                                            
         HB2    64 TRP  HH2     6.00                                            
         HB3     7 PRO  QG      5.20                                            
         HB3    64 TRP  HD1     6.00                                            
         HB3    64 TRP  HE1     6.00                                            
         HB3    64 TRP  HH2     6.00                                            
         HB3    67 TYR  QE      6.00                                            
         HG2    64 TRP  HZ2     5.20                                            
         HG2    64 TRP  HH2     5.60                                            
         HG3    64 TRP  HZ2     5.20                                            
         HG3    64 TRP  HH2     5.60                                            
         QG      9 ILE  QD1     4.88                                            
         QG     64 TRP  HD1     6.88                                            
         QG     64 TRP  HZ3     6.88                                            
         QG     64 TRP  HZ2     4.69                                            
         QG     64 TRP  HH2     5.38                                            
         O       9 ILE  N       3.30                                            
         O       9 ILE  HN      2.40                                            
  7 PRO                                                                         
         HA      9 ILE  HN      3.80                                            
         QG     55 TYR  QE      9.00                                            
         QG     64 TRP  HE1     7.00                                            
         QG     64 TRP  HZ3     7.00                                            
         QD     55 TYR  QE      8.88                                            
         QD     64 TRP  HE1     6.88                                            
  8 CYS                                                                         
         HN      8 CYS  HB3     3.50                                            
         HN      9 ILE  HN      3.50                                            
         SG     13 CYS  SG      6.38                                            
         SG     16 CYS  SG      6.38                                            
         SG     49 CYS  SG      6.38                                            
         FE     13 CYS  FE      2.66                                            
         FE     13 CYS  SE      2.32                                            
         FE     16 CYS  FE      2.66                                            
         FE     16 CYS  SE      2.32                                            
         FE     49 CYS  FE      2.66                                            
         SE     13 CYS  FE      2.32                                            
         SE     13 CYS  SE      3.51                                            
         SE     16 CYS  SE      3.51                                            
         SE     49 CYS  FE      2.32                                            
         SE     49 CYS  SE      3.51                                            
  9 ILE                                                                         
         HN      9 ILE  HB      2.70                                            
         HN      9 ILE  QG2     4.70                                            
         HN      9 ILE  QG1     3.58                                            
         HN      9 ILE  QD1     4.10                                            
         HA      9 ILE  QG2     3.50                                            
         HA      9 ILE  HG12    3.60                                            
         HA      9 ILE  HG13    3.60                                            
         HA      9 ILE  QD1     3.90                                            
         HA     10 GLY  HN      3.10                                            
         HA     31 GLN  HB2     5.40                                            
         HB     67 TYR  QE      8.00                                            
         QG2     9 ILE  HG12    3.70                                            
         QG2     9 ILE  HG13    3.70                                            
         QG2     9 ILE  QG1     3.44                                            
         QG2     9 ILE  QD1     4.40                                            
         QG2    10 GLY  HN      6.60                                            
         QG2    10 GLY  HA1     4.80                                            
         QG2    10 GLY  HA2     6.50                                            
         QG2    30 ASP- HB2     6.20                                            
         QG2    30 ASP- HB3     6.20                                            
         QG2    30 ASP- QB      5.89                                            
         HG12   31 GLN  HB2     5.30                                            
         HG13   31 GLN  HB2     5.30                                            
         QG1    31 GLN  HB2     4.61                                            
         QG1    31 GLN  HB3     5.38                                            
         QG1    67 TYR  QE      6.68                                            
         QD1    31 GLN  HB2     6.00                                            
         QD1    31 GLN  QG      5.98                                            
         QD1    67 TYR  QE      8.90                                            
 10 GLY                                                                         
         HN     11 THR  HN      3.90                                            
         HA1    11 THR  HN      2.90                                            
 11 THR                                                                         
         HN     11 THR  HB      3.20                                            
         HN     11 THR  QG2     4.50                                            
         HA     11 THR  HB      2.90                                            
 12 LYS+                                                                        
         NZ     27 GLU- HB2     6.00                                            
 13 CYS                                                                         
         HA     13 CYS  HB3     2.90                                            
         HB3    14 ALA  HA      5.00                                            
         HB3    31 GLN  HA      5.00                                            
         SG     16 CYS  SG      6.38                                            
         SG     49 CYS  SG      6.38                                            
         FE     16 CYS  FE      2.66                                            
         FE     49 CYS  FE      2.66                                            
         FE     49 CYS  SE      2.32                                            
         SE     16 CYS  FE      2.32                                            
         SE     16 CYS  SE      3.51                                            
         SE     49 CYS  SE      3.51                                            
 15 SER                                                                         
         HN     15 SER  HB2     4.20                                            
         HB3    48 VAL  HB      5.70                                            
 16 CYS                                                                         
         HA     16 CYS  HB2     2.80                                            
         HB2    19 VAL  QQG     6.06                                            
         HB2    25 ILE  QG2     4.10                                            
         HB2    25 ILE  QG1     4.50                                            
         HB2    34 ILE  QG1     4.50                                            
         HB2    45 CYS  HA      4.00                                            
         HB2    45 CYS  HB2     2.60                                            
         HB2    48 VAL  QQG     6.06                                            
         HB2    54 ILE  QD1     4.40                                            
         SG     49 CYS  SG      6.38                                            
         FE     49 CYS  FE      2.66                                            
         FE     49 CYS  SE      2.32                                            
         SE     49 CYS  FE      2.32                                            
         SE     49 CYS  SE      3.51                                            
 17 VAL                                                                         
         HA     17 VAL  HB      2.90                                            
         HA     25 ILE  HB      6.00                                            
         HB     18 GLU- HN      4.70                                            
         QQG    18 GLU- HB3     7.66                                            
         QQG    18 GLU- QG      8.14                                            
         QQG    32 TYR  HB2     6.96                                            
 18 GLU-                                                                        
         HN     18 GLU- HB2     3.80                                            
         HN     18 GLU- HB3     3.70                                            
         HN     18 GLU- HG2     4.50                                            
         HN     18 GLU- HG3     4.50                                            
         HN     19 VAL  HN      3.30                                            
         HA     18 GLU- HB2     2.70                                            
         HA     18 GLU- HB3     3.00                                            
         HA     18 GLU- QG      3.77                                            
         HB3    19 VAL  HN      4.60                                            
 19 VAL                                                                         
         HN     19 VAL  HB      3.80                                            
         HN     19 VAL  QG1     4.80                                            
         HN     19 VAL  QG2     4.80                                            
         HN     19 VAL  QQG     4.09                                            
         HN     20 CYS  HN      3.20                                            
         HN     20 CYS  HB3     4.40                                            
         HA     19 VAL  HB      2.90                                            
         QQG    45 CYS  HA      7.96                                            
         QQG    45 CYS  HB2     6.06                                            
         QQG    48 VAL  QQG     8.12                                            
 20 CYS                                                                         
         HB3    21 PRO  QD      4.30                                            
         HB3    23 ASP- HN      3.90                                            
         HB3    23 ASP- HA      3.30                                            
         SG     39 CYS  SG      6.38                                            
         SG     42 CYS  SG      6.38                                            
         SG     45 CYS  SG      6.38                                            
         FE     39 CYS  FE      2.66                                            
         FE     39 CYS  SE      2.32                                            
         FE     42 CYS  FE      2.66                                            
         FE     45 CYS  FE      2.66                                            
         FE     45 CYS  SE      2.32                                            
         SE     39 CYS  SE      3.51                                            
         SE     42 CYS  FE      2.32                                            
         SE     42 CYS  SE      3.51                                            
         SE     45 CYS  FE      2.32                                            
         SE     45 CYS  SE      3.51                                            
 21 PRO                                                                         
         HB2    42 CYS  HB3     5.10                                            
         QG     42 CYS  HB3     4.50                                            
 22 VAL                                                                         
         QQG    39 CYS  HA      7.26                                            
 23 ASP-                                                                        
         QB     24 CYSN HA      5.68                                            
         QB     24 CYSN QB      6.75                                            
 24 CYSN                                                                        
         HA     26 HIS  HD2     4.60                                            
         HA     35 ASP- HN      6.00                                            
         HA     35 ASP- HB2     6.00                                            
         HA     35 ASP- HB3     6.00                                            
         HA     38 VAL  HB      4.10                                            
         HA     38 VAL  QG1     7.00                                            
         HA     38 VAL  QG2     7.00                                            
         HA     38 VAL  QQG     6.62                                            
         HB2    35 ASP- HB2     5.40                                            
         HB2    38 VAL  QG1     7.00                                            
         HB2    38 VAL  QG2     7.00                                            
         HB3    35 ASP- HB2     5.40                                            
         HB3    38 VAL  QG1     7.00                                            
         HB3    38 VAL  QG2     7.00                                            
         QB     35 ASP- HN      6.88                                            
         QB     35 ASP- HB2     4.55                                            
         QB     35 ASP- HB3     6.88                                            
         QB     38 VAL  HB      4.48                                            
         QB     38 VAL  QQG     6.34                                            
 25 ILE                                                                         
         HA     26 HIS  HN      2.40                                            
         HA     26 HIS  HB3     5.60                                            
         HA     26 HIS  HD2     6.00                                            
         HA     33 TYR  HN      4.90                                            
         HA     34 ILE  HA      3.00                                            
         HA     35 ASP- HN      5.30                                            
         HA     75 PHE  HZ      6.00                                            
         QG2    26 HIS  HN      6.50                                            
         QG2    45 CYS  HB2     4.30                                            
 26 HIS                                                                         
         N      33 TYR  O       3.30                                            
         HN     26 HIS  HB2     3.00                                            
         HN     26 HIS  HB3     3.50                                            
         HN     26 HIS  HD2     4.30                                            
         HN     27 GLU- HN      5.30                                            
         HN     33 TYR  HN      2.50                                            
         HN     33 TYR  HB2     6.00                                            
         HN     33 TYR  HB3     6.00                                            
         HN     33 TYR  O       2.40                                            
         HN     34 ILE  HN      5.80                                            
         HN     34 ILE  HA      3.60                                            
         HN     35 ASP- HN      5.00                                            
         HN     75 PHE  QE      8.00                                            
         HN     75 PHE  HZ      4.10                                            
         HA     26 HIS  HB3     2.90                                            
         HA     26 HIS  HD2     4.50                                            
         HA     27 GLU- HN      2.50                                            
         HA     27 GLU- HG3     4.20                                            
         HB2    26 HIS  HD2     3.50                                            
         HB2    27 GLU- HN      4.30                                            
         HB2    33 TYR  HN      6.00                                            
         HB2    33 TYR  HB3     3.20                                            
         HB2    74 PHE  QE      6.50                                            
         HB2    75 PHE  QE      7.70                                            
         HB2    75 PHE  HZ      3.60                                            
         HB3    27 GLU- HN      3.00                                            
         HB3    33 TYR  HB3     6.00                                            
         HB3    74 PHE  QE      6.40                                            
         HB3    75 PHE  QE      6.50                                            
         HD2    35 ASP- HN      6.00                                            
         HD2    35 ASP- HB2     6.00                                            
         HD2    35 ASP- HB3     4.80                                            
         HD2    75 PHE  HZ      2.90                                            
         O      33 TYR  N       3.30                                            
         O      33 TYR  HN      2.40                                            
 27 GLU-                                                                        
         HN     27 GLU- HB2     2.70                                            
         HN     27 GLU- HG2     5.80                                            
         HN     27 GLU- HG3     2.80                                            
         HN     32 TYR  HH      6.00                                            
         HN     33 TYR  HN      4.70                                            
         HA     27 GLU- HG2     3.10                                            
         HA     27 GLU- HG3     3.30                                            
         HA     28 GLY  HN      2.80                                            
         HA     32 TYR  HH      6.00                                            
         HB2    27 GLU- HG3     2.60                                            
         HB2    28 GLY  HN      4.20                                            
         HB2    32 TYR  HH      6.00                                            
         HB3    27 GLU- HG2     2.40                                            
         HB3    28 GLY  HN      4.10                                            
         HB3    32 TYR  HH      5.10                                            
         HG2    28 GLY  HN      5.70                                            
         HG2    32 TYR  HH      3.90                                            
         HG3    28 GLY  HN      6.00                                            
         HG3    29 GLU- HN      6.00                                            
         HG3    31 GLN  HN      6.00                                            
         HG3    32 TYR  HH      4.20                                            
 28 GLY                                                                         
         HN     31 GLN  HN      5.70                                            
         HN     33 TYR  QD      8.00                                            
         HA1    33 TYR  QD      6.90                                            
         HA1    74 PHE  QE      6.50                                            
         HA1    74 PHE  HZ      3.70                                            
         HA2    29 GLU- HN      3.50                                            
         HA2    33 TYR  QD      5.10                                            
         HA2    33 TYR  QE      7.60                                            
         HA2    74 PHE  QE      6.70                                            
         HA2    74 PHE  HZ      4.60                                            
 29 GLU-                                                                        
         HN     29 GLU- QB      3.60                                            
         HN     29 GLU- HG2     5.80                                            
         HN     29 GLU- HG3     5.80                                            
         HN     29 GLU- QG      5.34                                            
         HN     30 ASP- HN      3.50                                            
         HN     31 GLN  HN      5.20                                            
         HA     29 GLU- HG2     4.10                                            
         HA     29 GLU- HG3     4.10                                            
         QG     30 ASP- HN      6.88                                            
 30 ASP-                                                                        
         HN     30 ASP- HB2     3.60                                            
         HN     30 ASP- HB3     3.60                                            
         HN     30 ASP- QB      3.34                                            
         HN     31 GLN  HN      3.20                                            
         HN     31 GLN  HG2     6.00                                            
         HN     31 GLN  HG3     6.00                                            
 31 GLN                                                                         
         HN     31 GLN  HB2     3.90                                            
         HN     31 GLN  HG2     5.70                                            
         HN     31 GLN  HG3     5.70                                            
         HN     31 GLN  QG      5.15                                            
         HN     31 GLN  HE21    4.40                                            
         HA     31 GLN  QG      3.91                                            
         HB2    31 GLN  HE22    4.10                                            
         HG2    31 GLN  HE21    3.50                                            
         HG2    33 TYR  QD      7.20                                            
         HG3    31 GLN  HE21    3.50                                            
         HG3    33 TYR  QD      7.20                                            
         QG     33 TYR  HA      6.88                                            
 32 TYR                                                                         
         HN     32 TYR  HB2     3.00                                            
         HN     32 TYR  HB3     3.80                                            
         HA     33 TYR  HN      3.00                                            
 33 TYR                                                                         
         HN     33 TYR  HB2     3.10                                            
         HN     33 TYR  QE      6.60                                            
         HN     34 ILE  HN      4.90                                            
         HN     75 PHE  HZ      5.30                                            
         HA     33 TYR  HB3     3.00                                            
         HA     33 TYR  QE      4.90                                            
         HA     34 ILE  HN      3.20                                            
         HA     75 PHE  HZ      6.00                                            
         HB2    34 ILE  HN      4.80                                            
         HB2    75 PHE  QE      7.40                                            
         HB2    75 PHE  HZ      4.10                                            
         HB3    34 ILE  HN      3.80                                            
         HB3    74 PHE  QD      7.80                                            
         HB3    75 PHE  QE      6.30                                            
         HB3    75 PHE  HZ      4.90                                            
         QD     70 LYS+ HB3     8.00                                            
         QD     70 LYS+ HG2     6.60                                            
         QD     70 LYS+ HG3     5.90                                            
         QD     70 LYS+ QE      8.70                                            
         QD     71 ASN  HN      8.00                                            
         QD     71 ASN  HA      6.60                                            
         QD     74 PHE  QB      8.88                                            
         QD     74 PHE  QD      10.00                                           
         QD     74 PHE  QE      10.00                                           
         QD     74 PHE  HZ      8.00                                            
         QE     71 ASN  HN      8.00                                            
         HH     67 TYR  QD      8.00                                            
 34 ILE                                                                         
         HN     34 ILE  HA      2.80                                            
         HN     34 ILE  HB      2.80                                            
         HN     34 ILE  QG1     5.20                                            
         HN     71 ASN  HB2     6.00                                            
         HN     71 ASN  HB3     6.00                                            
         HN     75 PHE  QE      8.00                                            
         HN     75 PHE  HZ      6.00                                            
         HA     35 ASP- HN      2.50                                            
         HA     75 PHE  QE      8.00                                            
         HB     35 ASP- HN      4.50                                            
         QG2    39 CYS  HB3     3.84                                            
         QG1    45 CYS  HB2     5.05                                            
         QD1    45 CYS  HB2     3.90                                            
 35 ASP-                                                                        
         HN     35 ASP- HB2     2.90                                            
         HN     35 ASP- HB3     3.40                                            
         HN     38 VAL  QQG     8.56                                            
         HN     75 PHE  QE      8.00                                            
         HN     75 PHE  HZ      6.00                                            
         HA     36 PRO  HG2     6.00                                            
         HA     36 PRO  HD2     3.00                                            
         HA     36 PRO  HD3     3.00                                            
         HA     36 PRO  QD      2.72                                            
         HA     37 ASP- HN      3.70                                            
         HA     75 PHE  QD      6.20                                            
         HA     75 PHE  QE      6.60                                            
         HA     75 PHE  HZ      4.80                                            
         HB2    38 VAL  HB      3.50                                            
         HB2    38 VAL  QQG     6.76                                            
         HB2    75 PHE  QD      8.00                                            
         HB2    75 PHE  QE      8.00                                            
         HB3    36 PRO  QD      6.88                                            
         HB3    38 VAL  HN      2.40                                            
         HB3    38 VAL  HB      5.20                                            
         HB3    38 VAL  QQG     5.56                                            
         HB3    39 CYS  HN      4.50                                            
         HB3    75 PHE  QD      8.00                                            
         HB3    75 PHE  QE      7.00                                            
         O      39 CYS  N       3.30                                            
         O      39 CYS  HN      2.40                                            
 36 PRO                                                                         
         HA     38 VAL  HN      4.40                                            
         HA     39 CYS  HB3     3.40                                            
         HA     75 PHE  QE      8.00                                            
         HB2    37 ASP- HN      3.60                                            
         HB2    72 ARG+ QD      6.58                                            
         HB2    72 ARG+ HE      5.50                                            
         HG2    37 ASP- HN      4.30                                            
         HG2    72 ARG+ QG      5.68                                            
         HG2    72 ARG+ HE      6.00                                            
         HG3    72 ARG+ HA      5.30                                            
         HG3    72 ARG+ QG      6.28                                            
         HD2    72 ARG+ HA      4.80                                            
         HD2    75 PHE  QD      8.00                                            
         HD3    72 ARG+ HA      4.80                                            
         HD3    75 PHE  QD      8.00                                            
         QD     37 ASP- HN      5.26                                            
         QD     72 ARG+ HA      4.62                                            
         QD     72 ARG+ QG      7.75                                            
         QD     75 PHE  QD      7.61                                            
         QD     75 PHE  QE      8.88                                            
         QD     76 LYS+ QD      6.38                                            
 37 ASP-                                                                        
         HN     37 ASP- QB      3.54                                            
         HN     38 VAL  HN      2.60                                            
         HN     38 VAL  HA      5.10                                            
         HN     38 VAL  HB      5.00                                            
         HN     38 VAL  QQG     7.66                                            
         HA     37 ASP- HB2     3.00                                            
         HA     37 ASP- HB3     3.00                                            
         HB2    38 VAL  HN      4.70                                            
         HB2    38 VAL  QG1     8.12                                            
         HB2    38 VAL  QG2     8.12                                            
         HB3    38 VAL  HN      4.70                                            
         HB3    38 VAL  QG1     8.12                                            
         HB3    38 VAL  QG2     8.12                                            
         QB     38 VAL  HN      4.14                                            
         QB     38 VAL  QQG     6.21                                            
 38 VAL                                                                         
         HN     38 VAL  HB      3.20                                            
         HN     38 VAL  QG1     4.80                                            
         HN     38 VAL  QG2     4.80                                            
         HN     38 VAL  QQG     3.86                                            
         HN     39 CYS  HN      3.30                                            
         HA     38 VAL  QG1     3.50                                            
         HA     38 VAL  QG2     3.50                                            
         HB     39 CYS  HN      4.30                                            
         QG1    39 CYS  HN      7.00                                            
         QG2    39 CYS  HN      7.00                                            
         QQG    39 CYS  HN      6.43                                            
 39 CYS                                                                         
         HN     39 CYS  HB3     2.70                                            
         SG     42 CYS  SG      6.38                                            
         SG     45 CYS  SG      6.38                                            
         FE     42 CYS  FE      2.66                                            
         FE     42 CYS  SE      2.32                                            
         FE     45 CYS  FE      2.66                                            
         FE     45 CYS  SE      2.32                                            
         SE     42 CYS  FE      2.32                                            
         SE     42 CYS  SE      3.51                                            
         SE     45 CYS  SE      3.51                                            
 40 ILE                                                                         
         HA     40 ILE  QG2     3.40                                            
         HA     41 ASP- HN      2.90                                            
         HB     41 ASP- HN      4.50                                            
         HB     42 CYS  HB3     4.90                                            
         QG1    41 ASP- HN      4.40                                            
         QG1    42 CYS  HB3     3.30                                            
 41 ASP-                                                                        
         HN     41 ASP- HA      2.90                                            
         HN     41 ASP- HB2     3.60                                            
         HN     41 ASP- HB3     4.10                                            
 42 CYS                                                                         
         HA     42 CYS  HB3     2.70                                            
         SG     45 CYS  SG      6.38                                            
         FE     45 CYS  FE      2.66                                            
         SE     45 CYS  FE      2.32                                            
         SE     45 CYS  SE      3.51                                            
 45 CYS                                                                         
         HA     45 CYS  HB2     3.00                                            
         HA     48 VAL  QQG     8.56                                            
         HB2    46 GLU- HA      4.90                                            
         HB2    48 VAL  HN      5.20                                            
         HB2    54 ILE  QD1     4.60                                            
 46 GLU-                                                                        
         HA     46 GLU- QG      4.00                                            
         HA     54 ILE  HB      3.30                                            
 47 ALA                                                                         
         HN     47 ALA  QB      3.50                                            
         HN     48 VAL  HN      3.00                                            
         QB     48 VAL  HN      4.10                                            
         QB     48 VAL  HA      6.70                                            
         QB     48 VAL  QQG     8.06                                            
 48 VAL                                                                         
         HN     48 VAL  HB      4.00                                            
         HN     48 VAL  QG1     4.40                                            
         HN     48 VAL  QG2     4.40                                            
         HN     48 VAL  QQG     4.01                                            
         HA     48 VAL  HB      3.00                                            
 49 CYS                                                                         
         HN     49 CYS  HB3     2.80                                            
         HB3    50 PRO  QD      4.70                                            
         HB3    51 VAL  QG1     5.00                                            
         HB3    51 VAL  QG2     5.00                                            
         HB3    51 VAL  QQG     4.44                                            
         HB3    52 SER  HA      4.00                                            
         HB3    53 ALA  HN      3.80                                            
         HB3    54 ILE  HN      3.80                                            
         HB3    54 ILE  HB      5.00                                            
         HB3    54 ILE  QG1     5.00                                            
 52 SER                                                                         
         HN     52 SER  QB      3.68                                            
 54 ILE                                                                         
         HA     55 TYR  HN      2.80                                            
 55 TYR                                                                         
         HN     55 TYR  HB2     3.10                                            
         HN     55 TYR  HB3     3.60                                            
         HN     55 TYR  QE      7.00                                            
         HN     56 HIS  HN      6.00                                            
         HN     60 VAL  QQG     8.40                                            
         HB2    56 HIS  HN      3.60                                            
         HB2    59 PHE  HB2     5.50                                            
         HB2    60 VAL  HA      4.80                                            
         HB2    60 VAL  QQG     6.60                                            
         HB3    56 HIS  HN      3.20                                            
         HB3    59 PHE  HN      4.20                                            
         HB3    60 VAL  QQG     6.90                                            
         QD     56 HIS  HN      8.00                                            
         QD     59 PHE  HB2     8.00                                            
         QD     59 PHE  HB3     7.90                                            
         QD     61 PRO  HD2     8.00                                            
         QE     64 TRP  HE3     7.00                                            
         QE     64 TRP  HZ3     6.70                                            
 56 HIS                                                                         
         HN     56 HIS  HB2     2.80                                            
         HN     56 HIS  HB3     3.50                                            
         HN     56 HIS  HD2     6.00                                            
         HN     59 PHE  HN      5.50                                            
         HN     59 PHE  HB2     3.30                                            
         HN     59 PHE  HB3     3.90                                            
         HN     59 PHE  QR      8.40                                            
         HN     60 VAL  QQG     8.40                                            
         HA     56 HIS  HB2     2.90                                            
         HA     56 HIS  HB3     3.00                                            
         HA     56 HIS  HD2     3.90                                            
         HA     57 GLU- HN      2.70                                            
         HA     57 GLU- QB      6.08                                            
         HA     58 ASP- HN      4.20                                            
         HA     59 PHE  HN      6.00                                            
         HB2    56 HIS  HD2     3.80                                            
         HB2    57 GLU- HN      5.10                                            
         HB2    58 ASP- HN      4.70                                            
         HB2    59 PHE  HN      4.00                                            
         HB2    59 PHE  HB2     5.60                                            
         HB2    59 PHE  QR      8.40                                            
         HB3    57 GLU- HN      5.30                                            
         HB3    58 ASP- HN      3.30                                            
         HB3    59 PHE  HN      3.30                                            
         HB3    59 PHE  HB2     4.70                                            
         HB3    59 PHE  HB3     6.00                                            
         HB3    59 PHE  QR      7.80                                            
         HD2    57 GLU- HN      6.00                                            
         O      60 VAL  N       3.30                                            
         O      60 VAL  HN      2.40                                            
 57 GLU-                                                                        
         HN     57 GLU- HA      2.90                                            
         HN     57 GLU- HB2     3.40                                            
         HN     57 GLU- HB3     3.40                                            
         HN     57 GLU- QB      3.04                                            
         HN     57 GLU- HG2     4.70                                            
         HN     57 GLU- HG3     4.70                                            
         HN     57 GLU- QG      3.97                                            
         HN     58 ASP- HN      2.90                                            
         HN     58 ASP- QB      6.18                                            
         HN     59 PHE  HN      4.70                                            
         HN     60 VAL  QQG     8.40                                            
         HA     57 GLU- QG      3.51                                            
         HA     59 PHE  HN      3.70                                            
         HA     60 VAL  HN      3.50                                            
         HA     60 VAL  HB      3.10                                            
         HA     60 VAL  QQG     5.40                                            
         HA     68 ILE  QG2     4.80                                            
         HA     68 ILE  HG12    5.10                                            
         HA     68 ILE  HG13    5.10                                            
         HA     68 ILE  QD1     4.30                                            
         HB2    58 ASP- HN      4.20                                            
         HB2    68 ILE  HG12    5.65                                            
         HB2    68 ILE  HG13    5.65                                            
         HB3    58 ASP- HN      4.20                                            
         HB3    68 ILE  HG12    5.65                                            
         HB3    68 ILE  HG13    5.65                                            
         QB     57 GLU- QG      2.48                                            
         QB     58 ASP- HN      3.72                                            
         QB     68 ILE  QG2     6.88                                            
         QB     68 ILE  QG1     4.87                                            
         QG     58 ASP- HN      5.28                                            
         QG     68 ILE  QG2     6.08                                            
         QG     68 ILE  QG1     5.95                                            
 58 ASP-                                                                        
         HN     58 ASP- HB2     3.40                                            
         HN     58 ASP- HB3     3.40                                            
         HN     58 ASP- QB      2.99                                            
         HN     59 PHE  HN      2.80                                            
         HN     59 PHE  HB2     5.60                                            
         HN     60 VAL  HN      4.50                                            
         HN     60 VAL  QQG     8.40                                            
         HA     58 ASP- HB2     3.00                                            
         HA     58 ASP- HB3     3.00                                            
         HA     58 ASP- QB      2.72                                            
         HA     59 PHE  HN      3.40                                            
         HA     60 VAL  HN      4.80                                            
         HB2    59 PHE  HN      5.10                                            
         HB3    59 PHE  HN      5.10                                            
         QB     59 PHE  QR      9.28                                            
 59 PHE                                                                         
         HN     59 PHE  HB2     2.90                                            
         HN     59 PHE  HB3     3.40                                            
         HN     60 VAL  HN      2.50                                            
         HN     60 VAL  HB      4.50                                            
         HN     60 VAL  QQG     7.20                                            
         HA     59 PHE  HB3     3.00                                            
         HA     60 VAL  HN      3.60                                            
         HB2    60 VAL  HN      4.50                                            
         HB3    60 VAL  HN      4.80                                            
 60 VAL                                                                         
         HN     60 VAL  HB      2.60                                            
         HN     61 PRO  HD3     5.00                                            
         HN     68 ILE  QG1     6.88                                            
         HA     61 PRO  HD2     3.00                                            
         HA     61 PRO  HD3     2.40                                            
         HA     64 TRP  HB3     5.60                                            
         HB     65 LYS+ HA      5.00                                            
         HB     68 ILE  HG12    4.00                                            
         HB     68 ILE  HG13    4.00                                            
         HB     68 ILE  QG1     3.65                                            
         QQG    61 PRO  HD2     6.10                                            
         QQG    61 PRO  HD3     7.00                                            
         QQG    64 TRP  HN      8.40                                            
         QQG    64 TRP  HA      8.40                                            
         QQG    64 TRP  HB2     6.90                                            
         QQG    64 TRP  HB3     7.40                                            
         QQG    64 TRP  HE3     8.00                                            
         QQG    65 LYS+ HN      7.90                                            
         QQG    65 LYS+ HA      5.10                                            
         QQG    67 TYR  HN      8.40                                            
         QQG    67 TYR  QD      10.40                                           
         QQG    68 ILE  HN      7.70                                            
         QQG    68 ILE  QD1     8.20                                            
 61 PRO                                                                         
         HA     62 GLU- HN      2.40                                            
         HA     63 GLU- HN      5.40                                            
         HB2    62 GLU- HN      3.90                                            
         HB2    63 GLU- HN      3.60                                            
         HB2    64 TRP  HN      3.60                                            
         HB2    64 TRP  HB2     6.00                                            
         HB2    64 TRP  HB3     6.00                                            
         HB2    64 TRP  HE3     4.60                                            
         HB3    62 GLU- HN      3.60                                            
         HB3    63 GLU- HN      5.20                                            
         HB3    64 TRP  HE3     6.00                                            
         QG     64 TRP  HN      6.88                                            
         QG     64 TRP  HE3     5.08                                            
         QG     64 TRP  HZ3     6.88                                            
         HD2    64 TRP  HB2     3.70                                            
         HD2    64 TRP  HB3     4.10                                            
         HD2    64 TRP  HE3     4.00                                            
         HD3    64 TRP  HE3     6.00                                            
         O      64 TRP  N       3.30                                            
         O      64 TRP  HN      2.40                                            
 62 GLU-                                                                        
         HN     62 GLU- HA      2.90                                            
         HN     62 GLU- HB2     2.80                                            
         HN     62 GLU- HB3     3.00                                            
         HN     62 GLU- HG2     5.90                                            
         HN     62 GLU- HG3     5.90                                            
         HN     62 GLU- QG      5.40                                            
         HN     63 GLU- HN      3.90                                            
         HA     65 LYS+ HN      3.10                                            
         HA     65 LYS+ HB2     2.50                                            
         HA     65 LYS+ HB3     3.50                                            
         HA     65 LYS+ QG      6.10                                            
         HA     65 LYS+ QD      5.40                                            
         HA     65 LYS+ QE      5.90                                            
         HB2    63 GLU- HN      4.20                                            
         HB2    65 LYS+ QD      7.00                                            
         HB3    63 GLU- HN      3.20                                            
         HB3    65 LYS+ QG      5.70                                            
         HG2    63 GLU- HN      6.00                                            
         HG3    63 GLU- HN      6.00                                            
         QG     65 LYS+ HB2     5.48                                            
         QG     65 LYS+ HB3     6.88                                            
         O      65 LYS+ N       3.30                                            
         O      65 LYS+ HN      2.40                                            
 63 GLU-                                                                        
         HN     63 GLU- HB2     2.80                                            
         HN     63 GLU- HB3     3.90                                            
         HN     63 GLU- QG      5.40                                            
         HN     64 TRP  HN      3.10                                            
         HN     65 LYS+ HN      5.00                                            
         HA     63 GLU- HB2     3.00                                            
         HA     65 LYS+ HN      4.80                                            
         HB2    64 TRP  HN      4.20                                            
         HB2    64 TRP  HA      5.30                                            
         HB2    64 TRP  HE3     6.00                                            
         HB3    64 TRP  HN      4.80                                            
         HB3    64 TRP  HE1     6.00                                            
         QG     64 TRP  HN      7.00                                            
         QG     64 TRP  HD1     7.00                                            
         QG     64 TRP  HE1     7.00                                            
 64 TRP                                                                         
         HN     64 TRP  HB2     3.00                                            
         HN     64 TRP  HB3     3.60                                            
         HN     64 TRP  HE3     5.60                                            
         HN     65 LYS+ HN      2.90                                            
         HA     64 TRP  HB2     3.00                                            
         HA     64 TRP  HB3     2.70                                            
         HA     64 TRP  HD1     2.40                                            
         HA     64 TRP  HE1     5.30                                            
         HA     65 LYS+ HN      3.50                                            
         HA     67 TYR  HN      3.90                                            
         HA     67 TYR  HB2     4.40                                            
         HA     67 TYR  QD      5.50                                            
         HA     67 TYR  QE      7.10                                            
         HB2    64 TRP  HD1     3.80                                            
         HB2    64 TRP  HE3     2.90                                            
         HB2    65 LYS+ HN      4.40                                            
         HB2    67 TYR  QD      6.60                                            
         HB2    67 TYR  QE      7.60                                            
         HB3    64 TRP  HD1     3.60                                            
         HB3    64 TRP  HE3     3.70                                            
         HB3    65 LYS+ HN      5.10                                            
         HB3    67 TYR  HN      4.90                                            
         HB3    67 TYR  QD      5.30                                            
         HB3    67 TYR  QE      7.20                                            
         HD1    67 TYR  QD      6.30                                            
         HD1    67 TYR  QE      6.60                                            
         HE1    67 TYR  QD      8.00                                            
         HE1    67 TYR  QE      8.00                                            
 65 LYS+                                                                        
         HN     65 LYS+ HB2     2.80                                            
         HN     65 LYS+ HB3     3.20                                            
         HN     65 LYS+ QG      5.60                                            
         HN     65 LYS+ QD      5.10                                            
         HA     65 LYS+ HB3     2.80                                            
         HA     65 LYS+ QD      5.10                                            
         HA     65 LYS+ QE      6.70                                            
         HA     68 ILE  HN      3.80                                            
         HA     68 ILE  HB      2.80                                            
         HA     68 ILE  HG12    4.70                                            
         HA     68 ILE  HG13    4.70                                            
         HA     68 ILE  QG1     4.23                                            
         HA     68 ILE  QD1     7.00                                            
         HB2    65 LYS+ QE      7.00                                            
         HB3    65 LYS+ QE      7.00                                            
         QG     68 ILE  HB      7.00                                            
         QG     68 ILE  QD1     7.00                                            
         QD     68 ILE  QG2     8.00                                            
 66 SER                                                                         
         HA     66 SER  HB2     2.90                                            
         HA     66 SER  HB3     2.90                                            
         HA     66 SER  QB      2.66                                            
         HA     68 ILE  HN      4.30                                            
         HA     69 GLN  HN      5.70                                            
         HA     70 LYS+ HN      5.70                                            
         O      70 LYS+ N       3.30                                            
         O      70 LYS+ HN      2.40                                            
 67 TYR                                                                         
         HN     67 TYR  HB2     2.70                                            
         HN     67 TYR  QE      6.70                                            
         HN     68 ILE  HN      3.30                                            
         HN     68 ILE  QG2     7.00                                            
         HA     67 TYR  HB2     3.00                                            
         HA     69 GLN  HN      4.60                                            
         HA     70 LYS+ HN      3.20                                            
         HA     70 LYS+ HB2     2.90                                            
         HA     70 LYS+ HB3     2.60                                            
         HA     71 ASN  HN      3.70                                            
         HB2    68 ILE  HN      4.20                                            
         HB2    71 ASN  QD2     6.80                                            
         HB3    68 ILE  HN      4.90                                            
         HB3    71 ASN  HN      4.10                                            
         HB3    71 ASN  QD2     6.50                                            
         QD     68 ILE  HN      8.00                                            
         QD     70 LYS+ HB2     8.00                                            
         QD     70 LYS+ HB3     8.00                                            
         QD     70 LYS+ HG2     6.30                                            
         QD     70 LYS+ HG3     8.00                                            
         QD     71 ASN  HN      6.80                                            
         QD     71 ASN  QD2     8.40                                            
         O      71 ASN  N       3.30                                            
         O      71 ASN  HN      2.40                                            
 68 ILE                                                                         
         HN     68 ILE  HB      2.60                                            
         HN     68 ILE  QG2     4.20                                            
         HN     68 ILE  HG12    4.20                                            
         HN     68 ILE  HG13    4.20                                            
         HN     68 ILE  QG1     3.77                                            
         HN     68 ILE  QD1     3.50                                            
         HN     69 GLN  HN      3.00                                            
         HN     70 LYS+ HN      4.70                                            
         HA     68 ILE  QG2     3.40                                            
         HA     68 ILE  HG12    3.90                                            
         HA     68 ILE  HG13    3.90                                            
         HA     68 ILE  QG1     3.70                                            
         HA     71 ASN  HN      4.30                                            
         HA     71 ASN  HB2     2.90                                            
         HA     71 ASN  HB3     4.00                                            
         HA     71 ASN  QD2     7.00                                            
         HB     68 ILE  HG12    3.00                                            
         HB     68 ILE  HG13    3.00                                            
         HB     68 ILE  QD1     3.40                                            
         HB     69 GLN  HN      2.90                                            
         QG2    68 ILE  HG12    3.70                                            
         QG2    68 ILE  HG13    3.70                                            
         QG2    68 ILE  QG1     3.44                                            
         QG2    69 GLN  HN      4.70                                            
         QG2    71 ASN  HB3     6.20                                            
         QG2    72 ARG+ HE      7.20                                            
         HG12   69 GLN  HN      6.00                                            
         HG13   69 GLN  HN      6.00                                            
 69 GLN                                                                         
         HN     69 GLN  HB2     2.90                                            
         HN     69 GLN  HB3     2.80                                            
         HN     69 GLN  HG2     6.00                                            
         HN     69 GLN  HG3     6.00                                            
         HN     69 GLN  QG      5.74                                            
         HA     69 GLN  HB2     2.90                                            
         HA     69 GLN  HG2     4.00                                            
         HA     69 GLN  HG3     4.00                                            
         HA     69 GLN  QG      3.80                                            
         HA     69 GLN  QE2     6.77                                            
         HA     70 LYS+ HN      3.60                                            
         HA     72 ARG+ HN      3.60                                            
         HA     72 ARG+ QB      3.78                                            
         HB2    70 LYS+ HN      3.90                                            
         HB3    69 GLN  HE21    5.60                                            
         HB3    69 GLN  HE22    5.60                                            
         HB3    70 LYS+ HN      3.00                                            
         HG2    70 LYS+ HN      6.00                                            
         HG2    72 ARG+ HB2     7.75                                            
         HG2    72 ARG+ HB3     7.75                                            
         HG3    70 LYS+ HN      6.00                                            
         HG3    72 ARG+ HB2     7.75                                            
         HG3    72 ARG+ HB3     7.75                                            
         QG     72 ARG+ QB      6.82                                            
         QG     72 ARG+ QD      6.65                                            
         QE2    72 ARG+ QD      7.74                                            
         O      73 ASP- N       3.30                                            
         O      73 ASP- HN      2.40                                            
 70 LYS+                                                                        
         HN     70 LYS+ HB2     3.60                                            
         HN     70 LYS+ HB3     3.00                                            
         HN     70 LYS+ HG2     4.90                                            
         HN     70 LYS+ HG3     4.70                                            
         HN     71 ASN  HN      2.70                                            
         HA     70 LYS+ HB2     2.90                                            
         HA     70 LYS+ HB3     3.00                                            
         HA     70 LYS+ HG3     3.10                                            
         HA     71 ASN  HN      3.50                                            
         HA     73 ASP- HN      3.40                                            
         HA     73 ASP- HB2     3.70                                            
         HA     73 ASP- HB3     2.50                                            
         HA     74 PHE  QE      8.00                                            
         HB2    70 LYS+ HG2     2.90                                            
         HB2    70 LYS+ HG3     3.00                                            
         HB2    70 LYS+ QE      7.00                                            
         HB2    71 ASN  HN      3.70                                            
         HB3    70 LYS+ QE      7.00                                            
         HB3    71 ASN  HN      3.00                                            
         HB3    71 ASN  QD2     7.00                                            
         HG2    71 ASN  HN      5.00                                            
         HG2    74 PHE  QE      7.70                                            
         HG2    74 PHE  HZ      5.10                                            
         HG3    70 LYS+ QE      4.00                                            
         HG3    71 ASN  HN      6.00                                            
         HG3    74 PHE  HZ      6.00                                            
         QE     71 ASN  HA      7.00                                            
         QE     74 PHE  HZ      7.00                                            
         O      74 PHE  N       3.30                                            
         O      74 PHE  HN      2.40                                            
 71 ASN                                                                         
         HN     71 ASN  HB2     3.00                                            
         HN     71 ASN  QD2     3.90                                            
         HN     72 ARG+ HN      2.90                                            
         HA     71 ASN  HB2     2.90                                            
         HA     71 ASN  HB3     3.00                                            
         HA     72 ARG+ HN      3.60                                            
         HA     73 ASP- HN      5.10                                            
         HA     74 PHE  QB      3.68                                            
         HA     74 PHE  QD      8.00                                            
         HA     75 PHE  QE      8.00                                            
         HB2    72 ARG+ HN      3.70                                            
         HB2    75 PHE  QD      8.00                                            
         HB3    72 ARG+ HN      3.50                                            
 72 ARG+                                                                        
         HN     72 ARG+ HB2     2.80                                            
         HN     72 ARG+ HB3     2.80                                            
         HN     72 ARG+ QB      2.51                                            
         HN     72 ARG+ QG      5.78                                            
         HN     72 ARG+ HE      4.50                                            
         HN     73 ASP- HN      2.90                                            
         HN     73 ASP- HB2     4.70                                            
         HN     73 ASP- HB3     4.20                                            
         HA     72 ARG+ HB2     3.00                                            
         HA     72 ARG+ HB3     3.00                                            
         HA     72 ARG+ QG      3.73                                            
         HA     72 ARG+ HD2     4.90                                            
         HA     72 ARG+ HD3     4.90                                            
         HA     72 ARG+ QD      4.21                                            
         HA     72 ARG+ HE      3.00                                            
         HB2    72 ARG+ HD2     4.20                                            
         HB2    72 ARG+ HD3     4.20                                            
         HB2    72 ARG+ HE      4.40                                            
         HB2    73 ASP- HN      3.30                                            
         HB3    72 ARG+ HD2     4.20                                            
         HB3    72 ARG+ HD3     4.20                                            
         HB3    72 ARG+ HE      4.40                                            
         HB3    73 ASP- HN      3.30                                            
         QB     72 ARG+ QD      3.68                                            
         QB     72 ARG+ HE      4.21                                            
         HG2    73 ASP- HN      6.00                                            
         HG3    73 ASP- HN      6.00                                            
         QG     76 LYS+ HG2     4.28                                            
         QG     76 LYS+ HG3     6.48                                            
         QG     76 LYS+ QE      7.88                                            
         O      75 PHE  N       3.30                                            
         O      75 PHE  HN      2.40                                            
 73 ASP-                                                                        
         HN     73 ASP- HB2     3.30                                            
         HN     73 ASP- HB3     3.00                                            
         HN     74 PHE  HN      3.40                                            
         HN     77 LYS+ QE      7.00                                            
         HA     73 ASP- HB2     2.90                                            
         HA     76 LYS+ HN      3.30                                            
         HA     76 LYS+ HB2     2.90                                            
         HA     76 LYS+ HB3     3.70                                            
         HA     76 LYS+ HG2     4.80                                            
         HA     76 LYS+ HG3     5.70                                            
         HA     76 LYS+ QE      6.70                                            
         HB2    74 PHE  HN      3.90                                            
         HB3    74 PHE  HN      3.30                                            
         O      76 LYS+ N       3.30                                            
         O      76 LYS+ HN      2.40                                            
 74 PHE                                                                         
         HN     74 PHE  HB2     3.60                                            
         HN     74 PHE  HB3     3.60                                            
         HN     74 PHE  QB      3.15                                            
         HN     75 PHE  HN      3.20                                            
         HA     74 PHE  HB2     2.90                                            
         HA     74 PHE  HB3     2.90                                            
         HA     74 PHE  QB      2.66                                            
         HA     74 PHE  QE      5.90                                            
         HA     75 PHE  HN      3.60                                            
         HB2    75 PHE  HN      4.60                                            
         HB2    75 PHE  QD      8.00                                            
         HB3    75 PHE  HN      4.60                                            
         HB3    75 PHE  QD      8.00                                            
         QB     75 PHE  HN      3.99                                            
         QD     75 PHE  QD      10.00                                           
         QD     75 PHE  QE      9.50                                            
         QD     75 PHE  HZ      7.00                                            
         QE     75 PHE  QE      10.00                                           
 75 PHE                                                                         
         HN     75 PHE  HB2     2.80                                            
         HN     75 PHE  HB3     3.70                                            
         HN     75 PHE  QE      6.00                                            
         HN     76 LYS+ HN      3.00                                            
         HA     75 PHE  HB2     2.90                                            
         HA     75 PHE  HB3     2.70                                            
         HA     76 LYS+ HN      3.60                                            
         HB3    76 LYS+ HN      4.90                                            
 76 LYS+                                                                        
         HN     76 LYS+ HB2     3.00                                            
         HN     76 LYS+ HB3     3.70                                            
         HN     76 LYS+ HG2     5.30                                            
         HN     76 LYS+ HG3     5.00                                            
         HN     76 LYS+ QD      5.20                                            
         HN     76 LYS+ QE      6.40                                            
         HN     77 LYS+ HN      4.30                                            
         HA     76 LYS+ HB3     2.90                                            
         HA     76 LYS+ QD      7.00                                            
         HB2    76 LYS+ QE      7.00                                            
         HB2    77 LYS+ HN      4.90                                            
         HB3    77 LYS+ HN      5.50                                            
         HB3    77 LYS+ QB      5.38                                            
         QD     77 LYS+ HN      7.00                                            
 77 LYS+                                                                        
         HN     77 LYS+ HB2     3.80                                            
         HN     77 LYS+ HB3     3.80                                            
         HN     77 LYS+ QB      3.60                                            
         HN     77 LYS+ QG      6.30                                            
         HN     77 LYS+ QD      7.00                                            
         HA     77 LYS+ QD      4.40                                            
         HB2    77 LYS+ QE      5.80                                            
         HB3    77 LYS+ QE      5.80                                            
         QB     77 LYS+ QE      5.30                                            


  Entry H atom name         Submitted Coord H atom name
    1   1H    ALA   1          1H        ALA   1  -6.311   1.856   8.239
    2   2H    ALA   1          2H        ALA   1  -6.281   3.368   8.364
    3   3H    ALA   1          3H        ALA   1  -7.569   2.665   7.979
    4    HA   ALA   1           HA       ALA   1  -7.012   2.631   5.658
    5   1HB   ALA   1          1HB       ALA   1  -5.927   4.705   6.224
    6   2HB   ALA   1          2HB       ALA   1  -4.406   3.843   6.571
    7   3HB   ALA   1          3HB       ALA   1  -5.094   3.812   4.926
    8    H    TYR   2           H        TYR   2  -5.753   1.493   4.047
    9    HA   TYR   2           HA       TYR   2  -4.496  -0.975   5.142
   10   1HB   TYR   2          1HB       TYR   2  -6.081  -0.323   2.650
   11   2HB   TYR   2          2HB       TYR   2  -5.003  -1.703   2.690
   12    HD1  TYR   2           HD1      TYR   2  -7.821  -0.196   4.683
   13    HD2  TYR   2           HD2      TYR   2  -5.787  -3.786   3.414
   14    HE1  TYR   2           HE1      TYR   2  -9.519  -1.557   5.830
   15    HE2  TYR   2           HE2      TYR   2  -7.528  -5.153   4.519
   16    HH   TYR   2           HH       TYR   2 -10.305  -3.679   6.216
   17    H    VAL   3           H        VAL   3  -2.495  -1.563   4.567
   18    HA   VAL   3           HA       VAL   3  -0.993   0.197   2.680
   19    HB   VAL   3           HB       VAL   3  -0.024  -0.579   5.463
   20   1HG1  VAL   3          1HG1      VAL   3   0.945   1.369   3.321
   21   2HG1  VAL   3          2HG1      VAL   3   1.598   1.305   4.966
   22   3HG1  VAL   3          3HG1      VAL   3   1.815  -0.068   3.893
   23   1HG2  VAL   3          1HG2      VAL   3  -1.240   2.010   4.438
   24   2HG2  VAL   3          2HG2      VAL   3  -1.903   0.990   5.739
   25   3HG2  VAL   3          3HG2      VAL   3  -0.390   1.861   5.991
   26    H    ILE   4           H        ILE   4   0.718  -0.674   1.598
   27    HA   ILE   4           HA       ILE   4   0.933  -3.497   1.201
   28    HB   ILE   4           HB       ILE   4   2.700  -2.832  -0.308
   29   1HG1  ILE   4          1HG1      ILE   4   3.157  -0.341  -0.649
   30   2HG1  ILE   4          2HG1      ILE   4   2.590  -0.079   0.994
   31   1HG2  ILE   4          1HG2      ILE   4   0.310  -2.464  -0.965
   32   2HG2  ILE   4          2HG2      ILE   4   0.522  -0.746  -0.569
   33   3HG2  ILE   4          3HG2      ILE   4   1.487  -1.490  -1.853
   34   1HD1  ILE   4          1HD1      ILE   4   4.851  -2.003   0.267
   35   2HD1  ILE   4          2HD1      ILE   4   5.105  -0.276   0.597
   36   3HD1  ILE   4          3HD1      ILE   4   4.502  -1.322   1.870
   37    H    THR   5           H        THR   5   3.313  -4.480   1.333
   38    HA   THR   5           HA       THR   5   4.852  -3.358   3.583
   39    HB   THR   5           HB       THR   5   4.990  -5.560   4.729
   40    HG1  THR   5           HG1      THR   5   2.609  -6.229   3.345
   41   1HG2  THR   5          1HG2      THR   5   3.536  -3.707   5.524
   42   2HG2  THR   5          2HG2      THR   5   2.154  -4.470   4.697
   43   3HG2  THR   5          3HG2      THR   5   2.987  -5.344   5.987
   44    H    GLU   6           H        GLU   6   5.211  -6.634   2.670
   45    HA   GLU   6           HA       GLU   6   7.887  -6.010   1.435
   46   1HB   GLU   6          1HB       GLU   6   8.108  -6.228   3.688
   47   2HB   GLU   6          2HB       GLU   6   7.231  -7.727   3.806
   48   1HG   GLU   6          1HG       GLU   6   9.017  -8.914   2.820
   49   2HG   GLU   6          2HG       GLU   6   9.671  -7.476   2.073
   50    HA   PRO   7           HA       PRO   7   6.730 -10.001  -0.715
   51   1HB   PRO   7          1HB       PRO   7   4.037 -10.970  -0.155
   52   2HB   PRO   7          2HB       PRO   7   5.597 -11.760   0.150
   53   1HG   PRO   7          1HG       PRO   7   3.803 -10.643   2.086
   54   2HG   PRO   7          2HG       PRO   7   5.444 -11.286   2.355
   55   1HD   PRO   7          1HD       PRO   7   4.538  -8.478   2.207
   56   2HD   PRO   7          2HD       PRO   7   6.040  -9.177   2.878
   57    H    CYS   8           H        CYS   8   5.900  -7.232  -0.991
   58    HA   CYS   8           HA       CYS   8   4.071  -7.344  -3.289
   59   1HB   CYS   8          1HB       CYS   8   3.089  -5.972  -1.619
   60   2HB   CYS   8          2HB       CYS   8   4.665  -5.355  -1.117
   61    H    ILE   9           H        ILE   9   7.300  -6.456  -2.034
   62    HA   ILE   9           HA       ILE   9   8.093  -4.712  -4.136
   63    HB   ILE   9           HB       ILE   9   9.444  -6.361  -1.971
   64   1HG1  ILE   9          1HG1      ILE   9  10.336  -3.782  -1.752
   65   2HG1  ILE   9          2HG1      ILE   9   8.782  -3.497  -2.506
   66   1HG2  ILE   9          1HG2      ILE   9  10.955  -4.817  -4.116
   67   2HG2  ILE   9          2HG2      ILE   9  11.641  -5.479  -2.621
   68   3HG2  ILE   9          3HG2      ILE   9  11.011  -6.575  -3.847
   69   1HD1  ILE   9          1HD1      ILE   9   9.302  -5.060   0.038
   70   2HD1  ILE   9          2HD1      ILE   9   8.647  -3.417  -0.057
   71   3HD1  ILE   9          3HD1      ILE   9   7.684  -4.773  -0.672
   72    H    GLY  10           H        GLY  10   9.046  -5.071  -6.114
   73   1HA   GLY  10          1HA       GLY  10   9.871  -7.420  -7.295
   74   2HA   GLY  10          2HA       GLY  10   8.109  -7.598  -7.280
   75    H    THR  11           H        THR  11  10.509  -5.036  -8.001
   76    HA   THR  11           HA       THR  11  10.327  -3.372  -9.559
   77    HB   THR  11           HB       THR  11  11.280  -5.758 -11.046
   78    HG1  THR  11           HG1      THR  11  12.206  -4.455  -8.735
   79   1HG2  THR  11          1HG2      THR  11  12.183  -2.836 -10.927
   80   2HG2  THR  11          2HG2      THR  11  13.012  -4.124 -11.822
   81   3HG2  THR  11          3HG2      THR  11  11.383  -3.620 -12.309
   82    H    LYS  12           H        LYS  12   8.237  -2.812  -9.777
   83    HA   LYS  12           HA       LYS  12   6.761  -1.821 -10.988
   84   1HB   LYS  12          1HB       LYS  12   8.663  -1.832 -12.748
   85   2HB   LYS  12          2HB       LYS  12   7.733  -3.085 -13.559
   86   1HG   LYS  12          1HG       LYS  12   7.103  -1.026 -14.594
   87   2HG   LYS  12          2HG       LYS  12   5.748  -1.512 -13.579
   88   1HD   LYS  12          1HD       LYS  12   5.986   0.833 -13.254
   89   2HD   LYS  12          2HD       LYS  12   6.625   0.117 -11.796
   90   1HE   LYS  12          1HE       LYS  12   8.981   0.325 -13.014
   91   2HE   LYS  12          2HE       LYS  12   8.114   1.433 -14.090
   92   1HZ   LYS  12          1HZ       LYS  12   7.500   2.678 -12.022
   93   2HZ   LYS  12          2HZ       LYS  12   8.411   1.644 -11.164
   94   3HZ   LYS  12          3HZ       LYS  12   9.134   2.620 -12.217
   95    H    CYS  13           H        CYS  13   5.711  -3.535  -9.602
   96    HA   CYS  13           HA       CYS  13   4.008  -5.478 -10.870
   97   1HB   CYS  13          1HB       CYS  13   4.471  -5.351  -8.439
   98   2HB   CYS  13          2HB       CYS  13   3.636  -3.793  -8.447
   99    H    ALA  14           H        ALA  14   1.691  -5.115 -11.370
  100    HA   ALA  14           HA       ALA  14   0.672  -2.363 -11.464
  101   1HB   ALA  14          1HB       ALA  14   0.970  -3.987 -14.027
  102   2HB   ALA  14          2HB       ALA  14   0.043  -2.482 -13.845
  103   3HB   ALA  14          3HB       ALA  14   1.805  -2.467 -13.636
  104    H    SER  15           H        SER  15  -0.898  -3.009 -10.027
  105    HA   SER  15           HA       SER  15  -3.164  -4.407 -11.157
  106   1HB   SER  15          1HB       SER  15  -1.781  -5.655  -8.750
  107   2HB   SER  15          2HB       SER  15  -3.408  -6.060  -9.293
  108    HG   SER  15           HG       SER  15  -1.598  -6.214 -11.319
  109    H    CYS  16           H        CYS  16  -1.788  -3.404  -7.949
  110    HA   CYS  16           HA       CYS  16  -4.275  -2.142  -7.133
  111   1HB   CYS  16          1HB       CYS  16  -2.980  -1.365  -5.235
  112   2HB   CYS  16          2HB       CYS  16  -2.869  -3.127  -5.454
  113    H    VAL  17           H        VAL  17  -4.158  -1.053  -9.423
  114    HA   VAL  17           HA       VAL  17  -3.013   1.688  -9.093
  115    HB   VAL  17           HB       VAL  17  -3.045   0.106 -11.623
  116   1HG1  VAL  17          1HG1      VAL  17  -3.325   2.574 -11.969
  117   2HG1  VAL  17          2HG1      VAL  17  -1.876   2.850 -10.980
  118   3HG1  VAL  17          3HG1      VAL  17  -1.754   2.001 -12.535
  119   1HG2  VAL  17          1HG2      VAL  17  -0.797   0.765  -9.748
  120   2HG2  VAL  17          2HG2      VAL  17  -1.349  -0.838 -10.260
  121   3HG2  VAL  17          3HG2      VAL  17  -0.562   0.227 -11.430
  122    H    GLU  18           H        GLU  18  -5.027   0.533 -11.820
  123    HA   GLU  18           HA       GLU  18  -6.693   2.828 -11.446
  124   1HB   GLU  18          1HB       GLU  18  -7.698   2.165 -13.513
  125   2HB   GLU  18          2HB       GLU  18  -5.937   2.084 -13.617
  126   1HG   GLU  18          1HG       GLU  18  -7.387  -0.441 -12.870
  127   2HG   GLU  18          2HG       GLU  18  -7.576   0.146 -14.525
  128    H    VAL  19           H        VAL  19  -6.993   1.049  -9.239
  129    HA   VAL  19           HA       VAL  19  -9.884   0.309  -9.411
  130    HB   VAL  19           HB       VAL  19  -8.372  -1.626  -9.261
  131   1HG1  VAL  19          1HG1      VAL  19  -6.604  -0.417  -7.773
  132   2HG1  VAL  19          2HG1      VAL  19  -7.667  -0.849  -6.418
  133   3HG1  VAL  19          3HG1      VAL  19  -6.975  -2.112  -7.451
  134   1HG2  VAL  19          1HG2      VAL  19 -10.150  -1.114  -6.838
  135   2HG2  VAL  19          2HG2      VAL  19 -10.631  -1.809  -8.399
  136   3HG2  VAL  19          3HG2      VAL  19  -9.542  -2.693  -7.316
  137    H    CYS  20           H        CYS  20  -7.330   2.027  -7.542
  138    HA   CYS  20           HA       CYS  20  -8.800   2.030  -5.181
  139   1HB   CYS  20          1HB       CYS  20  -6.418   2.457  -5.229
  140   2HB   CYS  20          2HB       CYS  20  -6.794   3.968  -6.070
  141    HA   PRO  21           HA       PRO  21 -12.168   4.864  -6.181
  142   1HB   PRO  21          1HB       PRO  21 -11.889   5.307  -3.195
  143   2HB   PRO  21          2HB       PRO  21 -13.387   5.131  -4.151
  144   1HG   PRO  21          1HG       PRO  21 -12.394   3.025  -2.750
  145   2HG   PRO  21          2HG       PRO  21 -12.976   2.778  -4.425
  146   1HD   PRO  21          1HD       PRO  21 -10.092   3.099  -3.508
  147   2HD   PRO  21          2HD       PRO  21 -10.826   1.964  -4.686
  148    H    VAL  22           H        VAL  22  -9.352   5.908  -4.217
  149    HA   VAL  22           HA       VAL  22  -9.814   8.720  -5.104
  150    HB   VAL  22           HB       VAL  22  -8.512   8.573  -2.490
  151   1HG1  VAL  22          1HG1      VAL  22  -9.547  10.580  -3.529
  152   2HG1  VAL  22          2HG1      VAL  22 -11.144   9.805  -3.404
  153   3HG1  VAL  22          3HG1      VAL  22 -10.233  10.216  -1.935
  154   1HG2  VAL  22          1HG2      VAL  22 -11.307   7.412  -2.539
  155   2HG2  VAL  22          2HG2      VAL  22  -9.805   6.560  -2.058
  156   3HG2  VAL  22          3HG2      VAL  22 -10.385   7.947  -1.132
  157    H    ASP  23           H        ASP  23  -8.089   6.601  -6.238
  158    HA   ASP  23           HA       ASP  23  -5.913   6.296  -6.897
  159   1HB   ASP  23          1HB       ASP  23  -7.006   7.947  -8.395
  160   2HB   ASP  23          2HB       ASP  23  -6.324   9.266  -7.421
  161    H    CYS  24           H        CYS  24  -5.315   6.030  -4.456
  162    HA   CYS  24           HA       CYS  24  -3.164   8.014  -3.774
  163   1HB   CYS  24          1HB       CYS  24  -3.560   7.702  -1.508
  164   2HB   CYS  24          2HB       CYS  24  -5.130   8.057  -2.270
  165    HG   CYS  24           HG       CYS  24  -3.809   5.343  -1.031
  166    H    ILE  25           H        ILE  25  -2.907   5.805  -5.541
  167    HA   ILE  25           HA       ILE  25  -1.009   4.026  -4.108
  168    HB   ILE  25           HB       ILE  25  -1.445   2.617  -6.323
  169   1HG1  ILE  25          1HG1      ILE  25  -3.820   2.425  -6.827
  170   2HG1  ILE  25          2HG1      ILE  25  -4.203   3.855  -5.877
  171   1HG2  ILE  25          1HG2      ILE  25  -3.238   2.632  -3.879
  172   2HG2  ILE  25          2HG2      ILE  25  -3.061   1.255  -4.977
  173   3HG2  ILE  25          3HG2      ILE  25  -1.664   1.805  -4.051
  174   1HD1  ILE  25          1HD1      ILE  25  -2.388   3.871  -8.335
  175   2HD1  ILE  25          2HD1      ILE  25  -4.124   4.237  -8.361
  176   3HD1  ILE  25          3HD1      ILE  25  -3.030   5.292  -7.480
  177    H    HIS  26           H        HIS  26   1.029   4.642  -4.444
  178    HA   HIS  26           HA       HIS  26   1.769   6.197  -6.882
  179   1HB   HIS  26          1HB       HIS  26   2.641   6.304  -3.958
  180   2HB   HIS  26          2HB       HIS  26   3.211   7.356  -5.264
  181    HD1  HIS  26           HD1      HIS  26   0.956   8.752  -6.505
  182    HD2  HIS  26           HD2      HIS  26   0.509   7.124  -2.654
  183    HE1  HIS  26           HE1      HIS  26  -1.125   9.822  -5.496
  184    H    GLU  27           H        GLU  27   3.904   5.713  -7.710
  185    HA   GLU  27           HA       GLU  27   4.990   3.115  -6.861
  186   1HB   GLU  27          1HB       GLU  27   5.700   5.009  -9.109
  187   2HB   GLU  27          2HB       GLU  27   6.687   3.601  -8.694
  188   1HG   GLU  27          1HG       GLU  27   4.862   2.068  -9.007
  189   2HG   GLU  27          2HG       GLU  27   3.754   3.408  -9.304
  190    H    GLY  28           H        GLY  28   6.780   2.712  -5.816
  191   1HA   GLY  28          1HA       GLY  28   8.693   4.887  -5.009
  192   2HA   GLY  28          2HA       GLY  28   8.467   3.339  -4.165
  193    H    GLU  29           H        GLU  29   8.489   4.073  -7.583
  194    HA   GLU  29           HA       GLU  29   9.369   3.423  -9.363
  195   1HB   GLU  29          1HB       GLU  29  11.572   3.964  -7.864
  196   2HB   GLU  29          2HB       GLU  29  11.904   2.284  -8.195
  197   1HG   GLU  29          1HG       GLU  29  12.278   4.694  -9.824
  198   2HG   GLU  29          2HG       GLU  29  13.096   3.142  -9.861
  199    H    ASP  30           H        ASP  30  10.345   1.054  -6.938
  200    HA   ASP  30           HA       ASP  30  10.187  -1.212  -8.768
  201   1HB   ASP  30          1HB       ASP  30  11.862  -1.181  -6.983
  202   2HB   ASP  30          2HB       ASP  30  10.593  -1.098  -5.750
  203    H    GLN  31           H        GLN  31   7.991   0.213  -6.339
  204    HA   GLN  31           HA       GLN  31   5.987  -1.900  -6.791
  205   1HB   GLN  31          1HB       GLN  31   5.900  -2.224  -4.274
  206   2HB   GLN  31          2HB       GLN  31   7.337  -2.858  -5.050
  207   1HG   GLN  31          1HG       GLN  31   8.758  -1.463  -4.008
  208   2HG   GLN  31          2HG       GLN  31   7.742  -0.042  -4.185
  209   1HE2  GLN  31          2HE2      GLN  31   5.446  -0.771  -2.829
  210   2HE2  GLN  31          1HE2      GLN  31   5.853  -0.952  -1.136
  211    H    TYR  32           H        TYR  32   3.930  -1.246  -5.893
  212    HA   TYR  32           HA       TYR  32   3.596   1.646  -5.831
  213   1HB   TYR  32          1HB       TYR  32   1.709  -0.679  -5.750
  214   2HB   TYR  32          2HB       TYR  32   1.165   0.923  -5.295
  215    HD1  TYR  32           HD1      TYR  32   2.817  -0.928  -8.136
  216    HD2  TYR  32           HD2      TYR  32   0.771   2.636  -6.857
  217    HE1  TYR  32           HE1      TYR  32   2.895  -0.024 -10.448
  218    HE2  TYR  32           HE2      TYR  32   0.677   3.433  -9.199
  219    HH   TYR  32           HH       TYR  32   2.691   2.243 -11.575
  220    H    TYR  33           H        TYR  33   2.651   2.752  -4.157
  221    HA   TYR  33           HA       TYR  33   3.037   1.885  -1.336
  222   1HB   TYR  33          1HB       TYR  33   4.212   4.169  -2.947
  223   2HB   TYR  33          2HB       TYR  33   3.649   4.537  -1.352
  224    HD1  TYR  33           HD1      TYR  33   4.736   3.548   0.625
  225    HD2  TYR  33           HD2      TYR  33   6.160   2.715  -3.335
  226    HE1  TYR  33           HE1      TYR  33   6.574   2.165   1.587
  227    HE2  TYR  33           HE2      TYR  33   8.161   1.599  -2.371
  228    HH   TYR  33           HH       TYR  33   8.665   0.219  -0.419
  229    H    ILE  34           H        ILE  34   1.119   2.216  -0.280
  230    HA   ILE  34           HA       ILE  34  -0.983   3.737  -1.616
  231    HB   ILE  34           HB       ILE  34  -0.929   1.726   0.637
  232   1HG1  ILE  34          1HG1      ILE  34  -2.640   1.763  -1.888
  233   2HG1  ILE  34          2HG1      ILE  34  -1.034   1.029  -1.863
  234   1HG2  ILE  34          1HG2      ILE  34  -3.154   3.640  -0.140
  235   2HG2  ILE  34          2HG2      ILE  34  -3.456   2.148   0.756
  236   3HG2  ILE  34          3HG2      ILE  34  -2.445   3.387   1.469
  237   1HD1  ILE  34          1HD1      ILE  34  -1.769  -0.465  -0.021
  238   2HD1  ILE  34          2HD1      ILE  34  -3.418   0.173  -0.175
  239   3HD1  ILE  34          3HD1      ILE  34  -2.677  -0.671  -1.535
  240    H    ASP  35           H        ASP  35  -1.479   5.879  -0.764
  241    HA   ASP  35           HA       ASP  35   0.005   6.714   1.635
  242   1HB   ASP  35          1HB       ASP  35  -0.759   8.417  -0.145
  243   2HB   ASP  35          2HB       ASP  35  -2.363   8.231   0.567
  244    HA   PRO  36           HA       PRO  36  -3.341   4.607   3.923
  245   1HB   PRO  36          1HB       PRO  36  -2.505   5.131   6.493
  246   2HB   PRO  36          2HB       PRO  36  -1.855   3.821   5.498
  247   1HG   PRO  36          1HG       PRO  36  -0.677   6.579   5.921
  248   2HG   PRO  36          2HG       PRO  36   0.174   5.002   5.966
  249   1HD   PRO  36          1HD       PRO  36   0.226   6.584   3.781
  250   2HD   PRO  36          2HD       PRO  36   0.065   4.804   3.635
  251    H    ASP  37           H        ASP  37  -2.132   7.944   4.257
  252    HA   ASP  37           HA       ASP  37  -4.323   8.724   6.034
  253   1HB   ASP  37          1HB       ASP  37  -2.183  10.404   4.729
  254   2HB   ASP  37          2HB       ASP  37  -3.215  10.844   6.098
  255    H    VAL  38           H        VAL  38  -3.769   8.513   2.578
  256    HA   VAL  38           HA       VAL  38  -6.185  10.189   2.091
  257    HB   VAL  38           HB       VAL  38  -4.260   9.010   0.078
  258   1HG1  VAL  38          1HG1      VAL  38  -6.538  11.019  -0.205
  259   2HG1  VAL  38          2HG1      VAL  38  -5.382  10.582  -1.479
  260   3HG1  VAL  38          3HG1      VAL  38  -6.518   9.374  -0.869
  261   1HG2  VAL  38          1HG2      VAL  38  -4.545  11.852   1.146
  262   2HG2  VAL  38          2HG2      VAL  38  -3.175  10.771   1.456
  263   3HG2  VAL  38          3HG2      VAL  38  -3.486  11.340  -0.185
  264    H    CYS  39           H        CYS  39  -5.059   6.771   1.977
  265    HA   CYS  39           HA       CYS  39  -7.239   5.669   0.603
  266   1HB   CYS  39          1HB       CYS  39  -5.315   4.330   1.171
  267   2HB   CYS  39          2HB       CYS  39  -5.584   4.649   2.880
  268    H    ILE  40           H        ILE  40  -9.349   5.395   1.049
  269    HA   ILE  40           HA       ILE  40 -10.420   6.402   3.612
  270    HB   ILE  40           HB       ILE  40 -12.585   6.319   2.405
  271   1HG1  ILE  40          1HG1      ILE  40 -11.011   5.711  -0.131
  272   2HG1  ILE  40          2HG1      ILE  40 -11.773   4.424   0.803
  273   1HG2  ILE  40          1HG2      ILE  40 -10.321   7.845   1.067
  274   2HG2  ILE  40          2HG2      ILE  40 -12.049   8.224   0.909
  275   3HG2  ILE  40          3HG2      ILE  40 -11.250   8.347   2.481
  276   1HD1  ILE  40          1HD1      ILE  40 -13.972   5.535   0.582
  277   2HD1  ILE  40          2HD1      ILE  40 -13.229   6.783  -0.447
  278   3HD1  ILE  40          3HD1      ILE  40 -13.255   5.091  -0.977
  279    H    ASP  41           H        ASP  41  -9.065   3.927   3.853
  280    HA   ASP  41           HA       ASP  41  -9.302   1.746   4.526
  281   1HB   ASP  41          1HB       ASP  41 -11.197   3.419   6.152
  282   2HB   ASP  41          2HB       ASP  41 -11.289   1.673   6.372
  283    H    CYS  42           H        CYS  42 -10.045   1.494   2.171
  284    HA   CYS  42           HA       CYS  42 -12.609  -0.037   2.169
  285   1HB   CYS  42          1HB       CYS  42 -13.015   0.429   0.105
  286   2HB   CYS  42          2HB       CYS  42 -12.098   1.878   0.449
  287    H    GLY  43           H        GLY  43 -11.982  -1.850   0.108
  288   1HA   GLY  43          1HA       GLY  43  -9.595  -3.353   1.114
  289   2HA   GLY  43          2HA       GLY  43 -11.190  -4.107   1.244
  290    H    ALA  44           H        ALA  44 -10.512  -2.023  -1.489
  291    HA   ALA  44           HA       ALA  44 -11.020  -4.219  -3.323
  292   1HB   ALA  44          1HB       ALA  44 -11.910  -1.959  -3.703
  293   2HB   ALA  44          2HB       ALA  44 -10.262  -1.318  -3.877
  294   3HB   ALA  44          3HB       ALA  44 -10.889  -2.500  -5.047
  295    H    CYS  45           H        CYS  45  -8.243  -2.002  -2.840
  296    HA   CYS  45           HA       CYS  45  -6.545  -3.059  -4.751
  297   1HB   CYS  45          1HB       CYS  45  -4.754  -1.948  -3.524
  298   2HB   CYS  45          2HB       CYS  45  -6.159  -0.961  -3.819
  299    H    GLU  46           H        GLU  46  -6.734  -4.097  -1.290
  300    HA   GLU  46           HA       GLU  46  -4.801  -6.140  -1.461
  301   1HB   GLU  46          1HB       GLU  46  -5.775  -5.547   0.713
  302   2HB   GLU  46          2HB       GLU  46  -7.375  -6.003   0.155
  303   1HG   GLU  46          1HG       GLU  46  -6.478  -7.625   1.711
  304   2HG   GLU  46          2HG       GLU  46  -6.802  -8.364   0.149
  305    H    ALA  47           H        ALA  47  -8.337  -6.386  -2.130
  306    HA   ALA  47           HA       ALA  47  -8.314  -9.143  -2.819
  307   1HB   ALA  47          1HB       ALA  47 -10.372  -7.870  -2.336
  308   2HB   ALA  47          2HB       ALA  47 -10.164  -6.944  -3.839
  309   3HB   ALA  47          3HB       ALA  47 -10.461  -8.691  -3.908
  310    H    VAL  48           H        VAL  48  -7.513  -6.239  -4.685
  311    HA   VAL  48           HA       VAL  48  -7.285  -7.683  -7.211
  312    HB   VAL  48           HB       VAL  48  -6.859  -4.866  -6.257
  313   1HG1  VAL  48          1HG1      VAL  48  -5.904  -5.931  -8.940
  314   2HG1  VAL  48          2HG1      VAL  48  -6.196  -4.224  -8.552
  315   3HG1  VAL  48          3HG1      VAL  48  -4.935  -5.109  -7.683
  316   1HG2  VAL  48          1HG2      VAL  48  -9.108  -5.717  -6.937
  317   2HG2  VAL  48          2HG2      VAL  48  -8.511  -4.454  -8.035
  318   3HG2  VAL  48          3HG2      VAL  48  -8.447  -6.145  -8.532
  319    H    CYS  49           H        CYS  49  -4.950  -6.761  -4.627
  320    HA   CYS  49           HA       CYS  49  -2.635  -7.266  -6.165
  321   1HB   CYS  49          1HB       CYS  49  -2.673  -6.163  -3.929
  322   2HB   CYS  49          2HB       CYS  49  -2.950  -7.758  -3.204
  323    HA   PRO  50           HA       PRO  50  -3.793 -11.589  -6.638
  324   1HB   PRO  50          1HB       PRO  50  -2.003 -12.416  -8.517
  325   2HB   PRO  50          2HB       PRO  50  -3.241 -11.181  -8.865
  326   1HG   PRO  50          1HG       PRO  50  -0.360 -10.693  -8.036
  327   2HG   PRO  50          2HG       PRO  50  -1.203 -10.035  -9.472
  328   1HD   PRO  50          1HD       PRO  50  -1.015  -8.627  -7.148
  329   2HD   PRO  50          2HD       PRO  50  -2.493  -8.565  -8.152
  330    H    VAL  51           H        VAL  51  -1.922 -10.764  -4.423
  331    HA   VAL  51           HA       VAL  51  -0.493 -13.321  -3.972
  332    HB   VAL  51           HB       VAL  51   1.455 -12.295  -3.460
  333   1HG1  VAL  51          1HG1      VAL  51   0.975 -11.506  -5.784
  334   2HG1  VAL  51          2HG1      VAL  51   0.336  -9.984  -5.102
  335   3HG1  VAL  51          3HG1      VAL  51   2.038 -10.416  -4.880
  336   1HG2  VAL  51          1HG2      VAL  51  -0.079  -9.852  -2.499
  337   2HG2  VAL  51          2HG2      VAL  51   0.802 -11.072  -1.542
  338   3HG2  VAL  51          3HG2      VAL  51   1.688  -9.951  -2.576
  339    H    SER  52           H        SER  52  -2.551 -10.690  -2.805
  340    HA   SER  52           HA       SER  52  -3.507 -10.148  -0.938
  341   1HB   SER  52          1HB       SER  52  -3.082 -13.016  -0.080
  342   2HB   SER  52          2HB       SER  52  -4.219 -11.845   0.621
  343    HG   SER  52           HG       SER  52  -4.942 -11.676  -1.722
  344    H    ALA  53           H        ALA  53  -2.301  -8.653   0.054
  345    HA   ALA  53           HA       ALA  53  -0.251  -9.383   2.029
  346   1HB   ALA  53          1HB       ALA  53   0.615  -8.058  -0.564
  347   2HB   ALA  53          2HB       ALA  53   1.596  -8.137   0.915
  348   3HB   ALA  53          3HB       ALA  53   1.148  -9.629   0.093
  349    H    ILE  54           H        ILE  54  -2.364  -7.010   0.539
  350    HA   ILE  54           HA       ILE  54  -1.180  -4.761   2.007
  351    HB   ILE  54           HB       ILE  54  -3.763  -4.922   0.436
  352   1HG1  ILE  54          1HG1      ILE  54  -0.980  -4.258  -0.558
  353   2HG1  ILE  54          2HG1      ILE  54  -2.003  -5.599  -1.072
  354   1HG2  ILE  54          1HG2      ILE  54  -3.273  -3.008   2.116
  355   2HG2  ILE  54          2HG2      ILE  54  -2.025  -2.505   0.969
  356   3HG2  ILE  54          3HG2      ILE  54  -3.733  -2.541   0.477
  357   1HD1  ILE  54          1HD1      ILE  54  -3.674  -3.468  -1.587
  358   2HD1  ILE  54          2HD1      ILE  54  -2.064  -2.808  -1.968
  359   3HD1  ILE  54          3HD1      ILE  54  -2.638  -4.275  -2.760
  360    H    TYR  55           H        TYR  55  -1.687  -4.548   4.206
  361    HA   TYR  55           HA       TYR  55  -4.328  -5.575   5.146
  362   1HB   TYR  55          1HB       TYR  55  -1.559  -5.909   6.348
  363   2HB   TYR  55          2HB       TYR  55  -3.007  -6.076   7.298
  364    HD1  TYR  55           HD1      TYR  55  -4.891  -7.655   5.989
  365    HD2  TYR  55           HD2      TYR  55  -0.611  -7.927   5.515
  366    HE1  TYR  55           HE1      TYR  55  -5.177  -9.511   4.389
  367    HE2  TYR  55           HE2      TYR  55  -0.910  -9.962   4.135
  368    HH   TYR  55           HH       TYR  55  -3.831 -10.309   2.442
  369    H    HIS  56           H        HIS  56  -4.859  -4.677   7.280
  370    HA   HIS  56           HA       HIS  56  -4.863  -1.848   7.029
  371   1HB   HIS  56          1HB       HIS  56  -6.486  -3.441   8.403
  372   2HB   HIS  56          2HB       HIS  56  -5.271  -3.285   9.666
  373    HD1  HIS  56           HD1      HIS  56  -5.884  -1.401  11.333
  374    HD2  HIS  56           HD2      HIS  56  -7.132  -0.708   7.384
  375    HE1  HIS  56           HE1      HIS  56  -6.887   0.937  11.295
  376    H    GLU  57           H        GLU  57  -3.638  -0.230   8.060
  377    HA   GLU  57           HA       GLU  57  -1.036  -0.817   8.584
  378   1HB   GLU  57          1HB       GLU  57  -0.950   1.486   9.501
  379   2HB   GLU  57          2HB       GLU  57  -1.965   1.426   8.046
  380   1HG   GLU  57          1HG       GLU  57  -3.871   1.086   9.730
  381   2HG   GLU  57          2HG       GLU  57  -2.689   1.660  10.928
  382    H    ASP  58           H        ASP  58  -3.588  -0.706  10.885
  383    HA   ASP  58           HA       ASP  58  -2.052  -1.227  13.214
  384   1HB   ASP  58          1HB       ASP  58  -4.465  -0.592  13.273
  385   2HB   ASP  58          2HB       ASP  58  -4.847  -2.216  12.628
  386    H    PHE  59           H        PHE  59  -3.094  -3.387  10.636
  387    HA   PHE  59           HA       PHE  59  -2.899  -5.809  12.310
  388   1HB   PHE  59          1HB       PHE  59  -3.574  -5.282   9.392
  389   2HB   PHE  59          2HB       PHE  59  -3.482  -6.858  10.129
  390    HD1  PHE  59           HD1      PHE  59  -4.967  -4.831  12.652
  391    HD2  PHE  59           HD2      PHE  59  -5.810  -6.701   8.836
  392    HE1  PHE  59           HE1      PHE  59  -7.361  -4.579  13.054
  393    HE2  PHE  59           HE2      PHE  59  -8.234  -6.438   9.264
  394    HZ   PHE  59           HZ       PHE  59  -9.020  -5.362  11.364
  395    H    VAL  60           H        VAL  60  -1.129  -4.097   9.740
  396    HA   VAL  60           HA       VAL  60   0.670  -6.104   9.038
  397    HB   VAL  60           HB       VAL  60   0.946  -3.093   9.160
  398   1HG1  VAL  60          1HG1      VAL  60   2.969  -5.171   8.259
  399   2HG1  VAL  60          2HG1      VAL  60   3.017  -3.477   7.736
  400   3HG1  VAL  60          3HG1      VAL  60   3.205  -3.865   9.443
  401   1HG2  VAL  60          1HG2      VAL  60   0.601  -5.195   6.961
  402   2HG2  VAL  60          2HG2      VAL  60  -0.595  -3.990   7.480
  403   3HG2  VAL  60          3HG2      VAL  60   0.868  -3.486   6.637
  404    HA   PRO  61           HA       PRO  61   2.604  -6.948  13.007
  405   1HB   PRO  61          1HB       PRO  61   4.860  -7.914  11.235
  406   2HB   PRO  61          2HB       PRO  61   4.159  -8.710  12.669
  407   1HG   PRO  61          1HG       PRO  61   3.467  -9.530  10.173
  408   2HG   PRO  61          2HG       PRO  61   2.208  -9.352  11.434
  409   1HD   PRO  61          1HD       PRO  61   2.884  -7.444   9.189
  410   2HD   PRO  61          2HD       PRO  61   1.293  -7.983   9.821
  411    H    GLU  62           H        GLU  62   4.149  -5.923  14.382
  412    HA   GLU  62           HA       GLU  62   5.228  -3.510  14.118
  413   1HB   GLU  62          1HB       GLU  62   5.676  -6.029  15.650
  414   2HB   GLU  62          2HB       GLU  62   6.766  -4.700  15.868
  415   1HG   GLU  62          1HG       GLU  62   4.840  -4.702  17.499
  416   2HG   GLU  62          2HG       GLU  62   4.951  -3.211  16.552
  417    H    GLU  63           H        GLU  63   7.008  -6.521  13.237
  418    HA   GLU  63           HA       GLU  63   9.462  -5.398  12.520
  419   1HB   GLU  63          1HB       GLU  63   7.961  -7.533  10.963
  420   2HB   GLU  63          2HB       GLU  63   9.701  -7.245  10.997
  421   1HG   GLU  63          1HG       GLU  63   9.632  -8.956  12.493
  422   2HG   GLU  63          2HG       GLU  63   9.338  -7.655  13.649
  423    H    TRP  64           H        TRP  64   6.417  -5.458  10.728
  424    HA   TRP  64           HA       TRP  64   7.547  -3.946   8.439
  425   1HB   TRP  64          1HB       TRP  64   5.136  -5.724   8.804
  426   2HB   TRP  64          2HB       TRP  64   5.406  -4.764   7.354
  427    HD1  TRP  64           HD1      TRP  64   8.755  -5.749   7.817
  428    HE1  TRP  64           HE1      TRP  64   9.339  -7.859   6.454
  429    HE3  TRP  64           HE3      TRP  64   4.026  -7.581   6.945
  430    HZ2  TRP  64           HZ2      TRP  64   8.026 -10.057   5.316
  431    HZ3  TRP  64           HZ3      TRP  64   3.749  -9.625   5.574
  432    HH2  TRP  64           HH2      TRP  64   5.781 -10.783   4.643
  433    H    LYS  65           H        LYS  65   5.787  -3.211  11.335
  434    HA   LYS  65           HA       LYS  65   4.042  -1.212  10.420
  435   1HB   LYS  65          1HB       LYS  65   5.769  -1.658  12.876
  436   2HB   LYS  65          2HB       LYS  65   4.824  -0.251  12.706
  437   1HG   LYS  65          1HG       LYS  65   3.630  -3.036  12.683
  438   2HG   LYS  65          2HG       LYS  65   3.723  -1.943  14.086
  439   1HD   LYS  65          1HD       LYS  65   2.423  -0.289  12.535
  440   2HD   LYS  65          2HD       LYS  65   1.998  -1.768  11.646
  441   1HE   LYS  65          1HE       LYS  65   1.451  -1.177  14.609
  442   2HE   LYS  65          2HE       LYS  65   0.272  -1.183  13.299
  443   1HZ   LYS  65          1HZ       LYS  65   1.197  -3.620  13.065
  444   2HZ   LYS  65          2HZ       LYS  65   1.519  -3.402  14.668
  445   3HZ   LYS  65          3HZ       LYS  65  -0.032  -3.265  14.077
  446    H    SER  66           H        SER  66   7.607  -1.379  10.658
  447    HA   SER  66           HA       SER  66   8.472   1.140  10.169
  448   1HB   SER  66          1HB       SER  66   9.416  -1.162   8.511
  449   2HB   SER  66          2HB       SER  66  10.366   0.110   9.292
  450    HG   SER  66           HG       SER  66   9.655  -2.321  10.287
  451    H    TYR  67           H        TYR  67   6.886  -1.049   7.762
  452    HA   TYR  67           HA       TYR  67   7.247   0.802   5.564
  453   1HB   TYR  67          1HB       TYR  67   5.373  -1.554   5.902
  454   2HB   TYR  67          2HB       TYR  67   5.456  -0.524   4.482
  455    HD1  TYR  67           HD1      TYR  67   7.636  -0.377   3.157
  456    HD2  TYR  67           HD2      TYR  67   6.966  -3.358   6.196
  457    HE1  TYR  67           HE1      TYR  67   9.499  -1.736   2.245
  458    HE2  TYR  67           HE2      TYR  67   8.867  -4.684   5.312
  459    HH   TYR  67           HH       TYR  67  10.445  -4.908   3.609
  460    H    ILE  68           H        ILE  68   4.720   0.442   8.150
  461    HA   ILE  68           HA       ILE  68   2.743   1.995   6.719
  462    HB   ILE  68           HB       ILE  68   3.205   1.048   9.568
  463   1HG1  ILE  68          1HG1      ILE  68   1.234  -0.155   9.294
  464   2HG1  ILE  68          2HG1      ILE  68   0.790   0.695   7.803
  465   1HG2  ILE  68          1HG2      ILE  68   1.095   3.021   8.717
  466   2HG2  ILE  68          2HG2      ILE  68   1.141   2.116  10.257
  467   3HG2  ILE  68          3HG2      ILE  68   2.416   3.276   9.893
  468   1HD1  ILE  68          1HD1      ILE  68   3.135  -1.208   8.097
  469   2HD1  ILE  68          2HD1      ILE  68   1.541  -1.585   7.409
  470   3HD1  ILE  68          3HD1      ILE  68   2.584  -0.445   6.578
  471    H    GLN  69           H        GLN  69   5.298   2.618   9.134
  472    HA   GLN  69           HA       GLN  69   4.950   5.410   9.231
  473   1HB   GLN  69          1HB       GLN  69   6.417   3.979  10.734
  474   2HB   GLN  69          2HB       GLN  69   7.611   3.937   9.431
  475   1HG   GLN  69          1HG       GLN  69   8.249   5.633  10.997
  476   2HG   GLN  69          2HG       GLN  69   7.722   6.460   9.526
  477   1HE2  GLN  69          2HE2      GLN  69   5.746   7.711   9.596
  478   2HE2  GLN  69          1HE2      GLN  69   4.991   8.088  11.141
  479    H    LYS  70           H        LYS  70   6.963   3.431   6.981
  480    HA   LYS  70           HA       LYS  70   8.006   5.662   5.609
  481   1HB   LYS  70          1HB       LYS  70   8.866   3.246   5.486
  482   2HB   LYS  70          2HB       LYS  70   7.479   2.894   4.468
  483   1HG   LYS  70          1HG       LYS  70   9.379   3.226   3.020
  484   2HG   LYS  70          2HG       LYS  70   8.233   4.515   2.803
  485   1HD   LYS  70          1HD       LYS  70  10.005   5.547   4.789
  486   2HD   LYS  70          2HD       LYS  70  11.028   4.566   3.761
  487   1HE   LYS  70          1HE       LYS  70  11.039   6.800   2.866
  488   2HE   LYS  70          2HE       LYS  70  10.131   5.783   1.744
  489   1HZ   LYS  70          1HZ       LYS  70   8.084   6.709   3.022
  490   2HZ   LYS  70          2HZ       LYS  70   9.139   7.803   3.638
  491   3HZ   LYS  70          3HZ       LYS  70   8.905   7.734   2.030
  492    H    ASN  71           H        ASN  71   5.210   3.677   4.886
  493    HA   ASN  71           HA       ASN  71   4.314   4.957   2.511
  494   1HB   ASN  71          1HB       ASN  71   2.966   3.323   4.608
  495   2HB   ASN  71          2HB       ASN  71   2.017   4.125   3.378
  496   1HD2  ASN  71          2HD2      ASN  71   4.622   1.728   3.773
  497   2HD2  ASN  71          1HD2      ASN  71   4.306   0.924   2.240
  498    H    ARG  72           H        ARG  72   3.638   5.778   5.969
  499    HA   ARG  72           HA       ARG  72   1.801   7.881   5.612
  500   1HB   ARG  72          1HB       ARG  72   2.563   6.604   7.638
  501   2HB   ARG  72          2HB       ARG  72   3.994   7.593   7.692
  502   1HG   ARG  72          1HG       ARG  72   2.971   9.255   8.730
  503   2HG   ARG  72          2HG       ARG  72   1.663   9.318   7.538
  504   1HD   ARG  72          1HD       ARG  72   1.854   7.200   9.705
  505   2HD   ARG  72          2HD       ARG  72   0.934   8.709   9.870
  506    HE   ARG  72           HE       ARG  72  -0.136   7.952   7.615
  507   1HH1  ARG  72          1HH1      ARG  72   0.700   5.413   9.999
  508   2HH1  ARG  72          2HH1      ARG  72  -0.940   4.740   9.892
  509   1HH2  ARG  72          1HH2      ARG  72  -2.357   7.278   8.099
  510   2HH2  ARG  72          2HH2      ARG  72  -2.539   5.631   8.832
  511    H    ASP  73           H        ASP  73   5.288   7.772   6.090
  512    HA   ASP  73           HA       ASP  73   5.947  10.451   6.041
  513   1HB   ASP  73          1HB       ASP  73   7.267   8.692   7.038
  514   2HB   ASP  73          2HB       ASP  73   7.374   7.823   5.519
  515    H    PHE  74           H        PHE  74   6.013   8.080   3.389
  516    HA   PHE  74           HA       PHE  74   7.391   9.260   1.344
  517   1HB   PHE  74          1HB       PHE  74   5.096   7.479   1.470
  518   2HB   PHE  74          2HB       PHE  74   5.109   8.516   0.058
  519    HD1  PHE  74           HD1      PHE  74   6.924   8.556  -1.583
  520    HD2  PHE  74           HD2      PHE  74   6.553   5.517   1.433
  521    HE1  PHE  74           HE1      PHE  74   8.490   7.099  -2.834
  522    HE2  PHE  74           HE2      PHE  74   8.388   4.224   0.352
  523    HZ   PHE  74           HZ       PHE  74   9.291   4.963  -1.809
  524    H    PHE  75           H        PHE  75   4.023  10.051   2.116
  525    HA   PHE  75           HA       PHE  75   4.099  12.307   0.193
  526   1HB   PHE  75          1HB       PHE  75   1.714  11.194   1.556
  527   2HB   PHE  75          2HB       PHE  75   1.783  12.070   0.042
  528    HD1  PHE  75           HD1      PHE  75   3.149  10.925  -1.908
  529    HD2  PHE  75           HD2      PHE  75   1.779   8.789   1.583
  530    HE1  PHE  75           HE1      PHE  75   3.637   8.764  -3.022
  531    HE2  PHE  75           HE2      PHE  75   2.185   6.644   0.436
  532    HZ   PHE  75           HZ       PHE  75   3.166   6.627  -1.845
  533    H    LYS  76           H        LYS  76   4.058  11.718   3.645
  534    HA   LYS  76           HA       LYS  76   3.220  14.507   4.278
  535   1HB   LYS  76          1HB       LYS  76   4.008  12.064   5.907
  536   2HB   LYS  76          2HB       LYS  76   4.197  13.682   6.547
  537   1HG   LYS  76          1HG       LYS  76   2.220  13.216   7.398
  538   2HG   LYS  76          2HG       LYS  76   1.673  14.071   5.955
  539   1HD   LYS  76          1HD       LYS  76   1.937  11.053   6.206
  540   2HD   LYS  76          2HD       LYS  76   0.475  11.880   6.705
  541   1HE   LYS  76          1HE       LYS  76  -0.250  12.316   4.574
  542   2HE   LYS  76          2HE       LYS  76   1.363  12.382   3.882
  543   1HZ   LYS  76          1HZ       LYS  76   0.037   9.907   4.797
  544   2HZ   LYS  76          2HZ       LYS  76   0.151  10.377   3.239
  545   3HZ   LYS  76          3HZ       LYS  76   1.530  10.010   4.103
  546    H    LYS  77           H        LYS  77   4.896  15.404   2.732
  547    HA   LYS  77           HA       LYS  77   7.509  15.668   3.962
  548   1HB   LYS  77          1HB       LYS  77   7.321  13.407   2.581
  549   2HB   LYS  77          2HB       LYS  77   7.196  14.455   1.188
  550   1HG   LYS  77          1HG       LYS  77   9.478  13.743   1.379
  551   2HG   LYS  77          2HG       LYS  77   9.384  15.470   1.718
  552   1HD   LYS  77          1HD       LYS  77  10.954  14.392   3.191
  553   2HD   LYS  77          2HD       LYS  77   9.644  15.059   4.141
  554   1HE   LYS  77          1HE       LYS  77   9.810  12.084   3.331
  555   2HE   LYS  77          2HE       LYS  77  10.532  12.742   4.799
  556   1HZ   LYS  77          1HZ       LYS  77   8.099  13.537   5.255
  557   2HZ   LYS  77          2HZ       LYS  77   7.721  12.369   4.202
  558   3HZ   LYS  77          3HZ       LYS  77   8.596  11.982   5.508