*HEADER   ELECTRON TRANSPORT                      06-MAY-98   1BD6    
*TITLE    7-FE FERREDOXIN FROM BACILLUS SCHLEGELII, NMR,              
*TITLE   2 MINIMIZED AVERAGE STRUCTURE                                
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: 7-FE FERREDOXIN;                                 
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 ENGINEERED: 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: PKKFD54                         
*KEYWDS   ELECTRON TRANSPORT, IRON-SULFUR                             
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   S.AONO,D.BENTROP,I.BERTINI,A.DONAIRE,C.LUCHINAT,Y.NIIKURA,  
*AUTHOR  2 A.ROSATO                                                   
*REVDAT  1   17-JUN-98 1BD6    0                                      
 
  1 ALA 
         HA     36 PRO  HB3     6.00   
         HA     41 ASP- HN      4.40   
         QB     36 PRO  HA      3.40   
         QB     36 PRO  HB2     5.30   
         QB     36 PRO  HB3     3.70   
         QB     36 PRO  QG      7.88   
         QB     39 CYS  HB2     4.00   
  2 TYR 
         HN     39 CYS  HB2     4.10   
         HA      3 VAL  HN      2.70   
         HA      3 VAL  QQG     7.70   
         HA     56 HIS  HA      2.40   
         HA     56 HIS  QB      6.58   
         HA     56 HIS  HD2     6.00   
         HA     57 GLU- HN      4.70   
         QB     34 ILE  HB      6.88   
         QR     41 ASP- HN      6.50   
         QR     41 ASP- QB      9.28   
  3 VAL 
         N      55 TYR  O       3.30   
         HN      3 VAL  HB      3.00   
         HN      4 ILE  HN      6.00   
         HN     55 TYR  HN      3.60   
         HN     55 TYR  HA      4.60   
         HN     55 TYR  HB2     6.00   
         HN     55 TYR  QD      8.00   
         HN     55 TYR  O       2.40   
         HN     56 HIS  HA      2.90   
         HN     60 VAL  QG2     6.80   
         HA      4 ILE  HN      3.10   
         HA      4 ILE  QG2     5.30   
         HA     34 ILE  HN      4.70   
         HA     34 ILE  HB      6.00   
         HA     71 ASN  QD2     7.00   
         HB      4 ILE  HN      5.10   
         HB     55 TYR  HN      6.00   
         HB     57 GLU- HA      4.90   
         HB     60 VAL  QG2     4.10   
         QQG     4 ILE  HN      5.80   
         QQG     5 THR  HN      8.40   
         QQG    55 TYR  HN      8.40   
         QQG    55 TYR  QD      10.40  
         QQG    57 GLU- HN      7.30   
         QQG    57 GLU- QB      6.08   
         QQG    60 VAL  QG1     6.70   
         QQG    60 VAL  QG2     6.20   
         QQG    67 TYR  HN      8.40   
         QQG    67 TYR  HB2     6.40   
         QQG    67 TYR  HB3     8.30   
         QQG    68 ILE  HN      7.00   
         QQG    68 ILE  HA      4.80   
         QQG    68 ILE  HB      7.90   
         QQG    68 ILE  QG2     5.90   
         QQG    68 ILE  QG1     6.58   
         QQG    68 ILE  QD1     5.80   
         QQG    71 ASN  HN      6.00   
         QQG    71 ASN  HB2     7.60   
         QQG    71 ASN  QD2     7.30   
  4 ILE 
         HN      4 ILE  HA      2.90   
         HN      4 ILE  HB      2.90   
         HN      4 ILE  QG2     3.40   
         HN     33 TYR  QE      8.00   
         HN     34 ILE  HN      4.10   
         HN     71 ASN  QD2     5.30   
         HA      5 THR  HN      2.50   
         HA     54 ILE  HA      3.90   
         HA     55 TYR  HN      3.60   
         HB     31 GLN  QE2     6.87   
         HB     33 TYR  HA      4.40   
         HB     71 ASN  HN      6.00   
         HB     71 ASN  QD2     6.70   
         QG2    33 TYR  HA      3.80   
         QG2    33 TYR  HB2     6.30   
         QG2    33 TYR  QE      6.80   
         QG2    71 ASN  HB2     5.80   
         QG1     5 THR  HN      6.90   
         QG1     5 THR  HA      7.00   
         QG1     9 ILE  QD1     6.80   
         QG1    33 TYR  HA      6.00   
         QG1    33 TYR  QD      9.00   
         QG1    55 TYR  HN      6.80   
         QG1    67 TYR  QD      9.00   
  5 THR 
         HN      5 THR  HB      3.90   
         HN      5 THR  QG2     4.00   
         HA      5 THR  HB      2.80   
         HA      5 THR  QG2     3.40   
         HA     67 TYR  HB2     4.50   
         HA     67 TYR  HB3     3.80   
         HA     67 TYR  QD      5.70   
         HA     67 TYR  QE      7.40   
         HB      7 PRO  HD2     3.60   
         HB      7 PRO  HD3     6.00   
         HB     55 TYR  QD      8.00   
         HB     64 TRP  QB      6.38   
         HB     64 TRP  HD1     5.80   
         HB     64 TRP  HE3     4.90   
         HB     67 TYR  QD      6.20   
         HB     67 TYR  QE      7.20   
         QG2     7 PRO  HD2     4.70   
         QG2    55 TYR  HN      5.00   
         QG2    55 TYR  HB2     7.00   
         QG2    55 TYR  QD      6.90   
         QG2    55 TYR  QE      7.10   
         QG2    60 VAL  HA      3.70   
         QG2    60 VAL  QG2     4.40   
         QG2    61 PRO  HD2     7.00   
         QG2    64 TRP  QB      5.28   
         QG2    64 TRP  HE3     4.10   
         QG2    67 TYR  QD      6.80   
         QG2    67 TYR  QE      9.00   
  6 GLU-
         HA      6 GLU- HB2     2.90   
         HA      6 GLU- HB3     2.80   
         HA      6 GLU- HG2     4.10   
         HA      6 GLU- HG3     3.30   
         HA      9 ILE  HN      4.00   
         HA      9 ILE  HB      6.00   
         HA      9 ILE  HG12    4.70   
         HA      9 ILE  HG13    4.70   
         HA      9 ILE  QG1     3.97   
         HA      9 ILE  QD1     3.50   
         HA     67 TYR  QD      8.00   
         HA     67 TYR  QE      5.80   
         HB2     7 PRO  HD2     4.80   
         HB2     7 PRO  HD3     4.50   
         HB2    64 TRP  HD1     6.00   
         HB2    64 TRP  HE1     4.60   
         HB2    64 TRP  HZ2     4.80   
         HB2    64 TRP  HH2     6.00   
         HB2    67 TYR  QE      7.10   
         HB3     7 PRO  QG      6.48   
         HB3     7 PRO  HD2     3.20   
         HB3     7 PRO  HD3     5.20   
         HB3    64 TRP  HE1     5.60   
         HB3    64 TRP  HZ2     6.00   
         HB3    64 TRP  HH2     5.50   
         HG2     7 PRO  HD3     4.90   
         HG2    64 TRP  HZ3     4.60   
         HG2    64 TRP  HZ2     3.70   
         HG2    64 TRP  HH2     3.10   
         HG3     7 PRO  HD3     3.70   
         HG3    64 TRP  HZ3     6.00   
         HG3    64 TRP  HZ2     5.10   
         HG3    64 TRP  HH2     6.00   
         HG3    67 TYR  QE      8.00   
         O       9 ILE  N       3.30   
         O       9 ILE  HN      2.40   
  7 PRO 
         HA      9 ILE  HN      4.10   
         QG     55 TYR  QE      8.88   
         QG     64 TRP  HZ3     6.28   
         HD2    64 TRP  HE3     6.00   
         HD2    64 TRP  HZ3     6.00   
         HD3    64 TRP  HZ3     6.00   
         HD3    64 TRP  HH2     6.00   
  8 CYS 
         SG     16 CYS  SG      6.38   
         SG     49 CYS  SG      6.38   
         FE     16 CYS  FE      2.66   
         FE     16 CYS  SA      2.32   
         FE     16 CYS  SB      2.32   
         FE     49 CYS  FE      2.66   
         SE     16 CYS  SA      3.51   
         SE     16 CYS  SB      3.51   
         SE     49 CYS  FE      2.32   
         SE     49 CYS  SE      3.51   
  9 ILE 
         HN      9 ILE  HA      2.70   
         HN      9 ILE  HB      2.40   
         HN      9 ILE  QG2     4.90   
         HN      9 ILE  HG12    3.70   
         HN      9 ILE  HG13    3.70   
         HN      9 ILE  QG1     3.12   
         HN      9 ILE  QD1     4.10   
         HA      9 ILE  QG2     3.40   
         HA      9 ILE  QD1     4.40   
         HA     31 GLN  QB      6.88   
         HB      9 ILE  HG12    3.00   
         HB      9 ILE  HG13    3.00   
         HB     10 GLY  HA2     5.30   
         HB     11 THR  HN      5.50   
         QG2     9 ILE  QD1     4.40   
         QG2    10 GLY  HN      3.50   
         QG2    10 GLY  HA1     7.00   
         QG2    10 GLY  HA2     6.10   
         QG2    30 ASP- HB2     7.00   
         QG2    30 ASP- HB3     3.80   
         QG2    31 GLN  HG2     7.00   
         QG1    67 TYR  QE      6.58   
         QD1    31 GLN  HG2     5.50   
         QD1    67 TYR  QE      7.80   
 10 GLY 
         HN     10 GLY  HA2     2.90   
         HN     11 THR  HN      4.30   
         HN     30 ASP- HB3     4.80   
         HN     31 GLN  QB      6.78   
         HN     31 GLN  HG3     5.20   
 11 THR 
         HA     11 THR  QG2     3.40   
 16 CYS 
         HA     16 CYS  HB2     2.80   
         HA     45 CYS  HB2     4.50   
         HB2    19 VAL  QG2     4.60   
         HB2    25 ILE  HB      5.50   
         HB2    25 ILE  QG1     3.70   
         HB2    45 CYS  HA      4.50   
         HB2    45 CYS  HB2     3.20   
         HB2    48 VAL  QQG     5.96   
         HB2    54 ILE  QD1     4.10   
         SG     49 CYS  SG      6.38   
         FE     49 CYS  FE      2.66   
         FE     49 CYS  SE      2.32   
         SA     49 CYS  SE      3.51   
         SB     49 CYS  FE      2.32   
         SB     49 CYS  SE      3.51   
 17 VAL 
         HA     17 VAL  HB      2.50   
         QQG    18 GLU- QB      8.54   
         QQG    18 GLU- HG2     6.86   
         QQG    19 VAL  QG1     7.56   
 18 GLU-
         HN     18 GLU- QB      3.59   
         HN     18 GLU- HG2     4.50   
         HN     18 GLU- HG3     5.00   
         HN     19 VAL  HN      3.20   
         QB     18 GLU- HG2     2.65   
         QB     18 GLU- HG3     2.75   
 19 VAL 
         HN     19 VAL  QG1     4.10   
         HN     19 VAL  QG2     3.90   
         HN     20 CYS  HN      3.70   
         HN     20 CYS  HB3     6.00   
         HA     19 VAL  HB      2.40   
         HA     19 VAL  QG1     3.40   
         QG2    45 CYS  HA      3.80   
         QG2    45 CYS  HB2     4.50   
         QG2    48 VAL  QG1     8.00   
         QG2    48 VAL  QG2     8.00   
         QG2    48 VAL  QQG     6.60   
 20 CYS 
         HN     20 CYS  HB3     3.10   
         HB3    21 PRO  QD      5.00   
         HB3    23 ASP- HN      4.50   
         HB3    23 ASP- HA      3.20   
         HB3    25 ILE  QG1     4.90   
         HB3    25 ILE  QD1     5.30   
         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 
         HB3    40 ILE  QG1     5.80   
 22 VAL 
         QQG    39 CYS  HB2     5.40   
 23 ASP-
         HN     23 ASP- HB2     3.70   
         HA     23 ASP- HB3     2.60   
         HB3    24 CYSN QB      6.88   
 24 CYSN
         HA     24 CYSN HB2     3.00   
         HA     24 CYSN HB3     3.00   
         HA     25 ILE  QG1     6.70   
         HA     26 HIS  HD2     6.00   
         HA     35 ASP- QB      6.88   
         HA     38 VAL  HB      6.00   
         HA     38 VAL  QG1     7.00   
         HA     38 VAL  QG2     7.00   
         HB2    35 ASP- HB2     5.15   
         HB2    35 ASP- HB3     5.15   
         HB2    38 VAL  HB      3.60   
         HB2    38 VAL  QG1     6.80   
         HB3    35 ASP- HB2     5.15   
         HB3    35 ASP- HB3     5.15   
         HB3    38 VAL  HB      3.60   
         HB3    38 VAL  QG1     6.80   
         QB     25 ILE  HA      6.68   
         QB     25 ILE  QG1     7.88   
         QB     35 ASP- HN      6.58   
         QB     35 ASP- QB      4.52   
         QB     38 VAL  HB      3.20   
         QB     38 VAL  QG1     5.99   
         QB     38 VAL  QG2     5.38   
 25 ILE 
         HN     26 HIS  HN      5.10   
         HA     26 HIS  HN      2.40   
         HA     26 HIS  HD2     4.50   
         HA     34 ILE  HA      2.40   
         QG1    26 HIS  HN      5.00   
         QG1    34 ILE  HB      5.50   
         QG1    34 ILE  QG2     8.00   
         QG1    35 ASP- HN      7.00   
 26 HIS 
         N      33 TYR  O       3.30   
         HN     26 HIS  HB2     3.50   
         HN     26 HIS  HB3     3.50   
         HN     26 HIS  QB      3.00   
         HN     26 HIS  HD2     4.40   
         HN     33 TYR  HN      3.20   
         HN     33 TYR  HB3     6.00   
         HN     33 TYR  O       2.40   
         HN     34 ILE  HA      3.10   
         HN     75 PHE  QE      8.00   
         HN     75 PHE  HZ      5.50   
         HA     26 HIS  HB2     3.00   
         HA     26 HIS  HB3     3.00   
         HA     26 HIS  QB      2.72   
         HA     26 HIS  HD2     6.00   
         HA     27 GLU- QG      6.88   
         HB2    27 GLU- HN      3.90   
         HB2    75 PHE  QE      7.50   
         HB2    75 PHE  HZ      4.30   
         HB3    27 GLU- HN      3.90   
         HB3    75 PHE  QE      7.50   
         HB3    75 PHE  HZ      4.30   
         QB     27 GLU- QG      7.75   
         QB     33 TYR  HB2     6.88   
         QB     74 PHE  QE      8.68   
         QB     75 PHE  QE      7.15   
         HD2    35 ASP- HB2     5.70   
         HD2    35 ASP- HB3     5.70   
         HD2    35 ASP- QB      5.34   
         HD2    75 PHE  HZ      3.20   
         O      33 TYR  N       3.30   
         O      33 TYR  HN      2.40   
 27 GLU-
         HN     27 GLU- HB2     2.80   
         HN     27 GLU- QG      4.68   
         HN     33 TYR  QE      8.00   
         HA     27 GLU- HB3     2.60   
         HA     27 GLU- HG2     3.90   
         HA     27 GLU- HG3     3.90   
         HA     27 GLU- QG      3.70   
         HA     28 GLY  HN      3.10   
         HA     32 TYR  HN      5.50   
         HA     32 TYR  HA      2.40   
         HA     32 TYR  HB3     6.00   
         HA     33 TYR  HN      3.10   
         HA     33 TYR  QE      8.00   
         HB2    27 GLU- QG      2.65   
         HB2    28 GLY  HN      6.00   
         HB2    28 GLY  QA      5.28   
         HB2    33 TYR  QE      8.00   
         HB3    27 GLU- QG      2.75   
         HB3    28 GLY  HN      4.70   
         HB3    32 TYR  HB3     5.60   
         HB3    32 TYR  QR      8.40   
         HG2    28 GLY  HN      6.00   
         HG2    32 TYR  QR      8.40   
         HG3    28 GLY  HN      6.00   
         HG3    32 TYR  QR      8.40   
 28 GLY 
         N      31 GLN  O       3.30   
         HN     31 GLN  O       2.40   
         HN     32 TYR  HA      2.40   
         HN     33 TYR  HN      6.00   
         HN     33 TYR  QD      8.00   
         HA1    29 GLU- HN      3.20   
         HA1    74 PHE  QE      6.50   
         HA2    29 GLU- HN      3.20   
         HA2    74 PHE  QE      6.50   
         QA     29 GLU- HN      2.69   
         QA     33 TYR  QD      6.08   
         QA     33 TYR  QE      8.88   
         QA     70 LYS+ QD      7.88   
         QA     74 PHE  QE      6.34   
         QA     74 PHE  HZ      3.48   
 29 GLU-
         HN     29 GLU- HA      2.90   
         HN     29 GLU- HB2     3.20   
         HN     29 GLU- HB3     3.40   
         HN     29 GLU- HG2     5.90   
         HN     29 GLU- HG3     5.90   
         HN     29 GLU- QG      5.26   
         HN     30 ASP- HN      3.10   
         HN     33 TYR  QD      8.00   
         HN     74 PHE  QE      8.00   
         HN     74 PHE  HZ      6.00   
         HA     29 GLU- HB3     2.80   
         HA     29 GLU- HG2     3.70   
         HA     29 GLU- HG3     3.70   
         HA     29 GLU- QG      3.49   
         HA     30 ASP- HA      5.30   
         HB2    30 ASP- HN      3.10   
         HB2    30 ASP- HA      5.70   
         HB2    74 PHE  HZ      6.00   
         HB3    30 ASP- HN      3.10   
         HB3    30 ASP- HA      5.50   
         QG     30 ASP- HN      6.28   
 30 ASP-
         HN     30 ASP- HB2     3.00   
         HN     30 ASP- HB3     3.40   
         HN     31 GLN  HN      2.40   
         HN     33 TYR  QD      8.00   
         HB3    31 GLN  HN      4.80   
 31 GLN 
         HN     31 GLN  HG2     4.50   
         HN     31 GLN  HG3     4.30   
         HN     31 GLN  QE2     6.87   
         HA     31 GLN  HB2     3.00   
         HA     31 GLN  HB3     3.00   
         HA     31 GLN  QB      2.72   
         HA     32 TYR  HN      3.20   
         HA     32 TYR  HB3     6.00   
         HG2    33 TYR  QD      7.80   
         HG3    32 TYR  HN      6.00   
         HG3    32 TYR  HA      6.00   
         HG3    33 TYR  HA      5.30   
         HG3    33 TYR  QD      8.00   
         HG3    33 TYR  QE      8.00   
         QE2    32 TYR  HN      6.87   
 32 TYR 
         HN     33 TYR  HN      4.80   
         HN     33 TYR  QE      8.00   
         HA     32 TYR  HB3     2.80   
         HA     33 TYR  HN      2.40   
         HA     33 TYR  QD      8.00   
         HB3    33 TYR  HN      3.10   
         HB3    33 TYR  QE      7.20   
 33 TYR 
         HN     33 TYR  HB2     3.50   
         HN     33 TYR  HB3     3.80   
         HN     34 ILE  HN      4.70   
         HN     75 PHE  HZ      6.00   
         HA     34 ILE  HN      2.60   
         HB2    34 ILE  HN      3.20   
         HB2    75 PHE  QE      5.40   
         HB2    75 PHE  HZ      4.30   
         HB3    34 ILE  HN      4.00   
         HB3    75 PHE  QE      6.10   
         HB3    75 PHE  HZ      5.40   
         QD     70 LYS+ HB3     8.00   
         QD     70 LYS+ HG2     7.30   
         QD     70 LYS+ HG3     7.90   
         QD     70 LYS+ QE      8.20   
         QD     71 ASN  HN      8.00   
         QD     71 ASN  HA      7.20   
         QD     74 PHE  HN      8.00   
         QD     74 PHE  QB      8.88   
         QD     74 PHE  QD      10.00  
         QD     74 PHE  QE      9.90   
         QD     74 PHE  HZ      8.00   
         QD     75 PHE  QE      10.00  
         QE     71 ASN  HA      8.00   
         QE     74 PHE  QB      7.88   
         QE     75 PHE  QE      10.00  
         HH     67 TYR  QD      6.90   
         HH     67 TYR  QE      7.40   
         HH     71 ASN  QD2     7.00   
 34 ILE 
         HN     34 ILE  HB      2.70   
         HN     75 PHE  QE      7.90   
         HA     35 ASP- HN      2.40   
         HA     75 PHE  QE      8.00   
         HB     35 ASP- HN      5.20   
         QG2    39 CYS  HB2     3.00   
 35 ASP-
         HN     35 ASP- HA      2.80   
         HN     35 ASP- HB2     3.60   
         HN     35 ASP- HB3     3.60   
         HN     35 ASP- QB      3.06   
         HN     75 PHE  QE      7.90   
         HN     75 PHE  HZ      5.70   
         HA     36 PRO  HG2     6.00   
         HA     36 PRO  HG3     6.00   
         HA     36 PRO  QD      3.25   
         HA     37 ASP- HN      3.80   
         HA     75 PHE  QD      5.50   
         HA     75 PHE  QE      5.70   
         HA     75 PHE  HZ      6.00   
         HB2    36 PRO  HD2     7.75   
         HB2    36 PRO  HD3     7.75   
         HB2    38 VAL  QG2     4.80   
         HB2    75 PHE  QE      8.00   
         HB3    36 PRO  HD2     7.75   
         HB3    36 PRO  HD3     7.75   
         HB3    38 VAL  QG2     4.80   
         HB3    75 PHE  QE      8.00   
         QB     36 PRO  QD      6.29   
         QB     37 ASP- HB2     6.88   
         QB     38 VAL  HB      5.18   
         QB     38 VAL  QG2     4.57   
         QB     75 PHE  QB      6.85   
         QB     75 PHE  QD      8.48   
         O      39 CYS  N       3.30   
         O      39 CYS  HN      2.40   
 36 PRO 
         HA     38 VAL  HN      5.30   
         HA     39 CYS  HN      3.40   
         HA     39 CYS  HB2     3.00   
         HB2    72 ARG+ QD      6.88   
         HB2    72 ARG+ HE      6.00   
         HG2    72 ARG+ HA      4.70   
         HG2    72 ARG+ HG3     6.00   
         HG3    72 ARG+ HA      4.70   
         HG3    72 ARG+ HG3     6.00   
         QG     37 ASP- HN      5.06   
         QG     37 ASP- HB2     6.18   
         QG     72 ARG+ HG3     5.50   
         HD2    75 PHE  QD      8.00   
         HD2    75 PHE  QE      8.00   
         HD3    75 PHE  QD      8.00   
         HD3    75 PHE  QE      8.00   
         QD     72 ARG+ HA      4.48   
         QD     72 ARG+ HG3     5.08   
         QD     75 PHE  QD      7.80   
         QD     76 LYS+ QD      7.88   
 37 ASP-
         HN     37 ASP- HB2     3.00   
         HN     37 ASP- HB3     3.10   
         HN     38 VAL  HN      3.60   
         HN     38 VAL  QG2     7.00   
         HA     37 ASP- HB2     2.70   
         HB2    38 VAL  HN      3.90   
         HB2    38 VAL  QG2     7.00   
         HB3    38 VAL  HN      4.00   
         HB3    38 VAL  QG2     5.50   
 38 VAL 
         HN     38 VAL  HB      2.80   
         HN     38 VAL  QG2     3.80   
         HN     39 CYS  HN      2.50   
         HA     38 VAL  QG1     3.40   
         HA     38 VAL  QG2     3.40   
         HB     39 CYS  HN      3.20   
         QG1    39 CYS  HB2     5.10   
         QG2    39 CYS  HN      7.00   
 39 CYS 
         HN     39 CYS  HB2     2.40   
         SG     41 ASP- HN      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  HB      2.40   
         HA     41 ASP- HN      3.40   
         HB     41 ASP- HN      4.80   
         HB     41 ASP- QB      6.88   
         HB     42 CYS  HB3     4.50   
         QG1    41 ASP- HN      4.90   
         QG1    42 CYS  HB3     3.10   
         QD1    41 ASP- HN      5.10   
 41 ASP-
         HN     41 ASP- HB2     4.10   
         HN     41 ASP- HB3     4.10   
         HN     41 ASP- QB      3.81   
 42 CYS 
         HA     42 CYS  HB3     2.90   
         SG     45 CYS  SG      6.38   
         FE     45 CYS  FE      2.66   
         SE     45 CYS  FE      2.32   
         SE     45 CYS  SE      3.51   
 43 GLY 
         HA1    46 GLU- HN      5.60   
         HA2    46 GLU- HN      5.60   
         QA     46 GLU- HN      5.09   
 45 CYS 
         HA     48 VAL  QQG     5.56   
         HB2    48 VAL  QQG     6.06   
         HB2    54 ILE  QD1     4.50   
         O      49 CYS  N       3.30   
         O      49 CYS  HN      2.40   
 46 GLU-
         HN     54 ILE  HB      6.00   
         HN     54 ILE  QG2     7.00   
         QB     47 ALA  HA      4.80   
         QB     54 ILE  QG2     6.90   
 47 ALA 
         HN     47 ALA  QB      3.40   
         HN     48 VAL  HN      3.00   
         QB     48 VAL  HN      3.60   
         QB     48 VAL  HA      4.90   
         QB     48 VAL  QQG     8.06   
 48 VAL 
         HN     48 VAL  QG1     4.10   
         HN     48 VAL  QG2     4.10   
         HN     48 VAL  QQG     3.63   
         HN     49 CYS  HN      5.30   
         HA     48 VAL  HB      2.60   
         QQG    49 CYS  HB2     6.96   
 49 CYS 
         HN     49 CYS  HB2     3.50   
         HN     49 CYS  HB3     3.30   
         HB2    52 SER  HA      3.80   
         HB2    53 ALA  HN      4.40   
         HB2    54 ILE  HN      4.40   
         HB2    54 ILE  HB      3.80   
         HB2    54 ILE  QG2     5.40   
         HB2    54 ILE  QG1     4.90   
         HB2    54 ILE  QD1     4.60   
         HB3    52 SER  HN      4.40   
         HB3    52 SER  HA      2.90   
         HB3    52 SER  QB      5.18   
         HB3    53 ALA  HN      4.10   
         HB3    54 ILE  HN      4.10   
         HB3    54 ILE  HB      4.10   
         SG     54 ILE  HN      2.70   
 50 PRO 
         HB2    51 VAL  QG2     3.90   
 51 VAL 
         HA     51 VAL  QG1     3.40   
         HA     51 VAL  QG2     3.40   
         QG1    52 SER  HN      6.20   
 52 SER 
         HA     52 SER  HB2     3.00   
         HA     52 SER  HB3     3.00   
         HA     52 SER  QB      2.57   
         HA     54 ILE  HN      3.90   
 54 ILE 
         HN     54 ILE  HB      3.50   
         HA     54 ILE  QG2     3.40   
         HA     55 TYR  HN      2.40   
         HA     55 TYR  HB2     4.50   
         HA     55 TYR  QD      7.70   
 55 TYR 
         HN     55 TYR  HA      2.90   
         HN     55 TYR  HB2     2.50   
         HN     55 TYR  HB3     3.70   
         HN     55 TYR  QE      6.90   
         HN     60 VAL  QG2     5.10   
         HA     55 TYR  HB2     2.90   
         HA     55 TYR  HB3     2.60   
         HA     56 HIS  HN      2.50   
         HA     56 HIS  HB2     5.10   
         HA     56 HIS  HB3     5.10   
         HA     56 HIS  QB      4.41   
         HA     60 VAL  QG2     6.10   
         HB2    60 VAL  HA      3.90   
         HB2    60 VAL  QG2     3.40   
         HB3    56 HIS  HN      3.40   
         HB3    56 HIS  HA      5.10   
         HB3    59 PHE  HB2     4.90   
         HB3    60 VAL  HA      3.80   
         HB3    60 VAL  HB      6.00   
         HB3    60 VAL  QG2     4.90   
         QD     56 HIS  HN      8.00   
         QD     59 PHE  HB2     7.00   
         QD     59 PHE  HB3     6.70   
         QD     60 VAL  HA      6.60   
         QD     60 VAL  QG2     6.30   
         QD     61 PRO  HD2     6.90   
         QD     61 PRO  HD3     7.10   
         QE     60 VAL  HA      8.00   
         QE     61 PRO  HG2     8.00   
         QE     61 PRO  HG3     8.00   
         QE     61 PRO  HD2     7.50   
         QE     61 PRO  HD3     8.00   
         QE     64 TRP  HE3     7.20   
         QE     64 TRP  HZ3     5.40   
 56 HIS 
         HN     56 HIS  QB      3.38   
         HN     59 PHE  HB2     2.80   
         HN     59 PHE  QD      8.00   
         HA     56 HIS  HD2     5.10   
         HA     56 HIS  HE1     5.70   
         HA     57 GLU- HN      2.50   
         HB2    59 PHE  HN      4.70   
         HB2    59 PHE  HB3     6.00   
         HB2    59 PHE  QD      7.60   
         HB3    59 PHE  HN      4.70   
         HB3    59 PHE  HB3     6.00   
         HB3    59 PHE  QD      7.60   
         QB     58 ASP- HN      4.68   
         QB     59 PHE  HN      4.05   
         QB     59 PHE  HB2     6.88   
         QB     59 PHE  QD      6.75   
         HD2    57 GLU- HN      6.00   
         HE1    57 GLU- QB      5.38   
         HE1    57 GLU- QG      6.38   
         HE1    58 ASP- HN      4.90   
         HE1    58 ASP- HB2     3.60   
         HE1    58 ASP- HB3     6.00   
         O      60 VAL  N       3.30   
         O      60 VAL  HN      2.40   
 57 GLU-
         HN     57 GLU- HB2     3.40   
         HN     57 GLU- HB3     3.40   
         HN     57 GLU- QB      3.08   
         HN     57 GLU- QG      4.68   
         HN     58 ASP- HN      3.60   
         HA     57 GLU- HB2     3.00   
         HA     57 GLU- HB3     3.00   
         HA     57 GLU- QB      2.72   
         HA     57 GLU- QG      4.00   
         HA     60 VAL  HN      4.30   
         HA     60 VAL  HB      2.40   
         HA     65 LYS+ QD      7.00   
         HA     68 ILE  QG1     6.68   
         HA     68 ILE  QD1     6.30   
         HB2    58 ASP- HN      4.80   
         HB2    68 ILE  QG2     5.20   
         HB3    58 ASP- HN      4.80   
         HB3    68 ILE  QG2     5.20   
         QB     57 GLU- QG      2.48   
         QB     58 ASP- HN      4.19   
         QB     60 VAL  QG1     7.18   
         QB     68 ILE  QG2     4.56   
         QB     68 ILE  QG1     5.25   
         QG     58 ASP- HN      4.68   
         QG     68 ILE  QG2     6.98   
 58 ASP-
         HN     58 ASP- HA      2.90   
         HN     58 ASP- HB2     2.60   
         HN     58 ASP- HB3     3.10   
         HN     59 PHE  HN      3.00   
         HN     59 PHE  QD      8.00   
         HN     60 VAL  HN      3.60   
         HA     58 ASP- HB2     3.00   
         HB2    59 PHE  HN      4.30   
         HB2    59 PHE  QD      8.00   
         HB3    59 PHE  HN      4.80   
         HB3    59 PHE  QD      8.00   
 59 PHE 
         HN     59 PHE  HB2     3.20   
         HN     59 PHE  HB3     3.20   
         HN     60 VAL  HN      2.40   
         HN     60 VAL  HB      4.50   
         HN     60 VAL  QG2     6.00   
         HA     59 PHE  HB2     3.00   
         HB3    60 VAL  HN      6.00   
         HB3    60 VAL  HA      4.90   
         HB3    60 VAL  QG2     5.40   
 60 VAL 
         HN     60 VAL  HB      2.40   
         HN     60 VAL  QG2     3.40   
         HN     61 PRO  HD3     6.00   
         HA     60 VAL  QG1     3.40   
         HA     60 VAL  QG2     3.40   
         HA     61 PRO  HD2     2.80   
         HA     61 PRO  HD3     2.40   
         HA     64 TRP  QB      4.78   
         HB     61 PRO  HD2     6.00   
         HB     65 LYS+ HA      6.00   
         HB     68 ILE  QG1     4.78   
         QG1    61 PRO  HD2     7.00   
         QG1    61 PRO  HD3     5.20   
         QG1    64 TRP  HB2     6.40   
         QG1    64 TRP  HB3     6.40   
         QG1    64 TRP  QB      6.19   
         QG1    65 LYS+ QG      8.00   
         QG1    65 LYS+ QE      6.80   
         QG1    67 TYR  HN      7.00   
         QG1    68 ILE  QD1     8.00   
         QG2    61 PRO  HD2     3.40   
         QG2    61 PRO  HD3     4.40   
         QG2    64 TRP  HN      6.70   
         QG2    64 TRP  HA      6.70   
         QG2    64 TRP  QB      4.48   
         QG2    64 TRP  HE3     5.40   
         QG2    65 LYS+ HA      6.50   
         QG2    67 TYR  QD      9.00   
         QG2    68 ILE  QG1     5.08   
 61 PRO 
         HA     62 GLU- HN      2.80   
         HB2    62 GLU- HN      3.90   
         HB2    63 GLU- HN      4.30   
         HB2    64 TRP  HB2     7.75   
         HB2    64 TRP  HB3     7.75   
         HB3    62 GLU- HN      3.90   
         HB3    63 GLU- HN      4.30   
         HB3    64 TRP  HB2     7.75   
         HB3    64 TRP  HB3     7.75   
         QB     62 GLU- HN      3.70   
         QB     63 GLU- HN      3.73   
         QB     63 GLU- QB      5.95   
         QB     64 TRP  QB      6.82   
         QB     64 TRP  HE3     5.68   
         HG2    64 TRP  HE3     6.00   
         HG3    64 TRP  HE3     6.00   
         QG     64 TRP  HN      6.88   
         QG     64 TRP  QB      7.75   
         QG     64 TRP  HE3     5.74   
         QG     64 TRP  HZ3     4.78   
         HD2    64 TRP  QB      6.68   
         HD2    64 TRP  HD1     6.00   
         HD2    64 TRP  HE3     3.10   
         HD3    64 TRP  QB      5.38   
         HD3    64 TRP  HE3     5.00   
         O      64 TRP  N       3.30   
         O      64 TRP  HN      2.40   
 62 GLU-
         HN     62 GLU- HA      2.70   
         HN     62 GLU- HB2     3.00   
         HN     62 GLU- HB3     3.00   
         HN     62 GLU- HG2     5.10   
         HN     62 GLU- HG3     5.10   
         HN     62 GLU- QG      4.87   
         HN     63 GLU- HN      3.10   
         HN     65 LYS+ QG      7.00   
         HA     65 LYS+ HN      3.30   
         HA     65 LYS+ QG      7.00   
         HA     65 LYS+ QD      5.50   
         HA     65 LYS+ QE      5.30   
         HB2    62 GLU- QG      2.65   
         HB2    63 GLU- HN      4.10   
         HB2    65 LYS+ QD      7.00   
         HB3    63 GLU- HN      3.10   
         HB3    65 LYS+ QG      7.00   
         HG2    65 LYS+ QD      7.00   
         HG3    65 LYS+ QD      7.00   
         QG     63 GLU- HN      6.88   
         QG     65 LYS+ HB2     4.58   
         QG     65 LYS+ HB3     6.88   
 63 GLU-
         HN     63 GLU- HA      2.80   
         HN     63 GLU- HB2     3.00   
         HN     63 GLU- HB3     3.00   
         HN     63 GLU- QB      2.62   
         HN     63 GLU- QG      5.50   
         HN     64 TRP  HN      3.00   
         HA     63 GLU- QB      2.60   
         HB2    64 TRP  HN      5.40   
         HB3    64 TRP  HN      5.40   
         QB     64 TRP  HN      4.55   
         QB     64 TRP  HE3     6.88   
         QG     64 TRP  HD1     7.00   
         QG     64 TRP  HE1     7.00   
         QG     64 TRP  HH2     7.00   
 64 TRP 
         HN     64 TRP  HB2     3.70   
         HN     64 TRP  HB3     3.70   
         HN     64 TRP  QB      3.44   
         HN     65 LYS+ HN      2.70   
         HA     64 TRP  HD1     2.90   
         HA     64 TRP  HE3     6.00   
         HA     64 TRP  HE1     6.00   
         HA     65 LYS+ HN      3.30   
         HA     66 SER  HN      3.70   
         HA     67 TYR  HN      4.00   
         HA     67 TYR  QD      5.40   
         HA     67 TYR  QE      7.10   
         HB2    67 TYR  QD      6.70   
         HB2    67 TYR  QE      8.00   
         HB3    67 TYR  QD      6.70   
         HB3    67 TYR  QE      8.00   
         QB     65 LYS+ HN      5.18   
         QB     67 TYR  HN      5.68   
         QB     67 TYR  QD      5.98   
         HD1    67 TYR  QD      6.90   
         HD1    67 TYR  QE      5.70   
         HE1    67 TYR  QD      8.00   
         HE1    67 TYR  QE      8.00   
 65 LYS+
         HN     65 LYS+ HB2     2.70   
         HN     65 LYS+ HB3     4.20   
         HN     65 LYS+ QG      5.00   
         HN     65 LYS+ QD      6.80   
         HN     66 SER  HN      3.50   
         HA     65 LYS+ QD      5.00   
         HA     65 LYS+ QE      4.30   
         HA     68 ILE  HN      3.60   
         HA     68 ILE  HB      3.70   
         HA     68 ILE  QG1     4.88   
         HA     68 ILE  QD1     7.00   
         HB2    65 LYS+ QD      3.80   
         HB2    65 LYS+ QE      6.30   
         HB2    66 SER  HN      4.20   
         HB3    65 LYS+ QD      3.70   
         HB3    65 LYS+ QE      5.70   
         HB3    68 ILE  QG1     6.28   
         QG     68 ILE  HB      7.00   
         QG     68 ILE  QG1     7.88   
         QG     68 ILE  QD1     7.30   
         QD     68 ILE  QG2     7.60   
         QE     68 ILE  QG2     6.70   
         QE     68 ILE  QG1     7.68   
         QE     68 ILE  QD1     8.00   
 66 SER 
         HN     66 SER  HA      2.80   
         HN     66 SER  QB      3.72   
         HN     67 TYR  HN      3.40   
         HA     69 GLN  QB      4.48   
         O      70 LYS+ N       3.30   
         O      70 LYS+ HN      2.40   
 67 TYR 
         HN     67 TYR  HB2     2.60   
         HN     67 TYR  QE      6.80   
         HN     68 ILE  HN      2.90   
         HA     67 TYR  HB3     2.70   
         HA     70 LYS+ HN      4.00   
         HA     70 LYS+ HB2     2.40   
         HA     70 LYS+ HB3     2.40   
         HA     70 LYS+ HG2     6.00   
         HA     70 LYS+ HG3     6.00   
         HA     70 LYS+ QD      7.00   
         HA     71 ASN  HN      3.80   
         HB2    68 ILE  HN      4.50   
         HB3    68 ILE  HA      3.80   
         HB3    71 ASN  HN      4.30   
         HB3    71 ASN  QD2     6.30   
         QD     70 LYS+ HB2     8.00   
         QD     70 LYS+ HB3     8.00   
         QD     70 LYS+ HG2     8.00   
         QD     70 LYS+ HG3     6.20   
         QD     71 ASN  HN      7.30   
         QD     71 ASN  QD2     8.20   
         QE     70 LYS+ HG3     8.00   
         QE     70 LYS+ QD      9.00   
         O      71 ASN  N       3.30   
         O      71 ASN  HN      2.40   
 68 ILE 
         HN     68 ILE  HA      2.90   
         HN     68 ILE  HB      2.50   
         HN     68 ILE  QG2     4.30   
         HN     68 ILE  HG12    4.00   
         HN     68 ILE  HG13    4.00   
         HN     68 ILE  QG1     3.51   
         HN     68 ILE  QD1     3.90   
         HN     69 GLN  HN      3.00   
         HN     70 LYS+ HN      4.70   
         HA     68 ILE  QG2     3.40   
         HA     68 ILE  HG12    4.10   
         HA     68 ILE  HG13    4.10   
         HA     68 ILE  QG1     3.62   
         HA     68 ILE  QD1     3.40   
         HA     69 GLN  HN      3.60   
         HA     71 ASN  HN      4.50   
         HB     68 ILE  QD1     3.40   
         HB     69 GLN  HN      3.70   
         QG2    68 ILE  HG12    3.40   
         QG2    68 ILE  HG13    3.40   
         QG2    69 GLN  HN      4.80   
         QG2    72 ARG+ QD      6.28   
         QG1    69 GLN  HN      6.78   
         O      72 ARG+ N       3.30   
         O      72 ARG+ HN      2.40   
 69 GLN 
         HN     69 GLN  HB2     3.40   
         HN     69 GLN  HB3     3.40   
         HN     69 GLN  QB      2.90   
         HN     69 GLN  HG2     6.00   
         HN     69 GLN  HG3     4.80   
         HN     69 GLN  QE2     4.57   
         HN     70 LYS+ HN      4.70   
         HA     69 GLN  HG2     3.80   
         HA     69 GLN  HG3     4.10   
         HA     69 GLN  QE2     4.97   
         HA     72 ARG+ HN      4.00   
         HA     72 ARG+ HB2     2.40   
         HA     72 ARG+ HB3     3.70   
         HA     72 ARG+ HD2     6.00   
         HA     72 ARG+ HD3     6.00   
         HA     72 ARG+ QD      5.69   
         HA     76 LYS+ QE      7.00   
         HB2    69 GLN  HG2     3.00   
         HB2    69 GLN  HE21    5.25   
         HB2    69 GLN  HE22    5.25   
         HB2    70 LYS+ HN      3.70   
         HB3    69 GLN  HG2     3.00   
         HB3    69 GLN  HE21    5.25   
         HB3    69 GLN  HE22    5.25   
         HB3    70 LYS+ HN      3.70   
         QB     69 GLN  HG3     2.75   
         QB     69 GLN  QE2     4.02   
         QB     70 LYS+ HN      3.25   
         HG3    72 ARG+ HB2     5.10   
         HG3    72 ARG+ HB3     6.00   
         HG3    72 ARG+ QD      4.88   
         QE2    72 ARG+ QD      7.74   
         O      73 ASP- N       3.30   
         O      73 ASP- HN      2.40   
 70 LYS+
         HN     70 LYS+ HB2     2.50   
         HN     70 LYS+ HB3     2.90   
         HN     70 LYS+ HG2     6.00   
         HN     70 LYS+ HG3     5.40   
         HN     71 ASN  HN      3.30   
         HA     70 LYS+ HB2     2.60   
         HA     70 LYS+ HB3     3.00   
         HA     70 LYS+ HG2     3.10   
         HA     70 LYS+ HG3     4.20   
         HA     70 LYS+ QD      5.40   
         HA     70 LYS+ QE      7.00   
         HA     73 ASP- HN      3.00   
         HA     73 ASP- HB2     2.50   
         HA     73 ASP- HB3     3.70   
         HB2    70 LYS+ HG3     2.80   
         HB2    70 LYS+ QE      7.00   
         HB2    71 ASN  HN      4.60   
         HB3    71 ASN  HN      2.90   
         HG2    71 ASN  HN      6.00   
         HG2    71 ASN  HA      5.80   
         HG2    74 PHE  HZ      5.30   
         HG3    70 LYS+ QE      4.00   
         HG3    71 ASN  HN      6.00   
         HG3    74 PHE  HZ      6.00   
         QD     71 ASN  HN      6.70   
         QD     71 ASN  HA      7.00   
         QD     74 PHE  QD      9.00   
         QD     74 PHE  QE      9.00   
         QD     74 PHE  HZ      7.00   
         O      74 PHE  N       3.30   
         O      74 PHE  HN      2.40   
 71 ASN 
         HN     71 ASN  HA      2.90   
         HN     71 ASN  HB2     2.40   
         HN     71 ASN  HB3     3.50   
         HN     71 ASN  QD2     3.40   
         HN     72 ARG+ HN      3.10   
         HA     71 ASN  HB2     3.00   
         HA     71 ASN  HB3     2.80   
         HA     74 PHE  HN      3.50   
         HA     74 PHE  HB2     3.90   
         HA     74 PHE  HB3     3.90   
         HA     74 PHE  QB      3.60   
         HA     75 PHE  QE      8.00   
         HB2    72 ARG+ HN      3.20   
         HB3    72 ARG+ HN      4.30   
 72 ARG+
         HN     72 ARG+ HB2     2.50   
         HN     72 ARG+ HB3     3.30   
         HN     72 ARG+ HG2     6.00   
         HN     72 ARG+ HG3     5.20   
         HN     73 ASP- HN      2.80   
         HA     72 ARG+ HB3     2.90   
         HA     72 ARG+ HG3     3.90   
         HA     72 ARG+ HD2     6.00   
         HA     72 ARG+ HD3     6.00   
         HA     72 ARG+ QD      5.79   
         HA     75 PHE  QB      5.18   
         HA     75 PHE  QD      7.00   
         HB2    72 ARG+ HE      5.20   
         HB2    73 ASP- HN      4.20   
         HB2    75 PHE  QD      8.00   
         HB2    76 LYS+ QE      7.00   
         HB3    72 ARG+ HG2     2.50   
         HB3    72 ARG+ HE      5.10   
         HB3    73 ASP- HN      3.00   
         HB3    76 LYS+ QD      5.50   
         HG2    73 ASP- HN      6.00   
         HG2    76 LYS+ QD      7.00   
         HG3    73 ASP- HN      6.00   
         HG3    76 LYS+ QE      7.00   
         O      75 PHE  N       3.30   
         O      75 PHE  HN      2.40   
 73 ASP-
         HN     73 ASP- HB2     2.80   
         HN     73 ASP- HB3     3.00   
         HN     74 PHE  HN      2.90   
         HN     74 PHE  QB      6.68   
         HA     73 ASP- HB2     2.70   
         HA     76 LYS+ HN      4.20   
         HA     76 LYS+ HB2     3.80   
         HA     76 LYS+ HB3     5.00   
         HA     76 LYS+ QG      6.80   
         HA     76 LYS+ QD      7.00   
         HB2    74 PHE  HN      3.30   
         HB3    74 PHE  HN      3.40   
 74 PHE 
         HN     74 PHE  HB2     3.40   
         HN     74 PHE  HB3     3.40   
         HN     74 PHE  QB      2.90   
         HN     74 PHE  QE      6.90   
         HN     75 PHE  HN      2.90   
         HB2    75 PHE  HN      3.40   
         HB2    75 PHE  QD      8.00   
         HB3    75 PHE  HN      3.40   
         HB3    75 PHE  QD      8.00   
         QB     75 PHE  HN      3.18   
         QD     75 PHE  QD      10.00  
         QD     75 PHE  QE      9.50   
         QD     75 PHE  HZ      7.60   
         QD     76 LYS+ QE      9.00   
         QE     75 PHE  QE      10.00  
 75 PHE 
         HN     75 PHE  HB2     3.60   
         HN     75 PHE  HB3     3.60   
         HN     75 PHE  QB      3.29   
         HN     76 LYS+ HN      2.80   
         HN     76 LYS+ HB2     4.50   
         HA     75 PHE  QB      2.71   
         HA     76 LYS+ HN      3.10   
 76 LYS+
         HN     76 LYS+ HB2     3.20   
         HN     76 LYS+ HB3     3.00   
         HN     76 LYS+ QG      5.20   
         HN     76 LYS+ QD      6.40   
         HN     77 LYS+ HN      4.40   
         HA     76 LYS+ HB2     2.80   
         HA     76 LYS+ HG2     3.90   
         HA     76 LYS+ HG3     3.90   
         HA     76 LYS+ QG      3.65   
         HA     77 LYS+ HN      3.60   
         HB3    77 LYS+ HN      5.30   
         HB3    77 LYS+ QG      4.60   
         QG     77 LYS+ HN      7.00   
         QG     77 LYS+ HB2     7.00   
         QG     77 LYS+ HB3     7.00   
         QG     77 LYS+ QB      6.51   
         QD     77 LYS+ HN      7.00   
 77 LYS+
         HN     77 LYS+ HB2     3.50   
         HN     77 LYS+ HB3     3.50   
         HN     77 LYS+ QB      3.29   
         HN     77 LYS+ QG      5.60   

  Entry H atom name         Submitted Coord H atom name
    1   1H    ALA   1           HN1      ALA   1  -2.590  -5.153   8.265
    2   2H    ALA   1           HN2      ALA   1  -2.918  -3.747   9.122
    3   2H    ALA   1           HN3      ALA   1  -2.918  -3.747   9.122
    4    HA   ALA   1           HA       ALA   1  -0.602  -4.313   7.435
    5   1HB   ALA   1           HB3      ALA   1   0.061  -3.065   9.379
    6   2HB   ALA   1           HB2      ALA   1   0.368  -2.385   7.768
    7   3HB   ALA   1           HB1      ALA   1  -0.938  -1.709   8.786
    8    H    TYR   2           HN       TYR   2  -0.978  -1.320   6.670
    9    HA   TYR   2           HA       TYR   2  -3.449  -1.406   5.043
   10   1HB   TYR   2           HB2      TYR   2  -1.660   0.743   6.122
   11   2HB   TYR   2           HB3      TYR   2  -2.526   1.039   4.626
   12    HD1  TYR   2           HD1      TYR   2  -2.970   0.231   8.204
   13    HD2  TYR   2           HD2      TYR   2  -4.941   1.252   4.524
   14    HE1  TYR   2           HE1      TYR   2  -5.091   0.602   9.452
   15    HE2  TYR   2           HE2      TYR   2  -7.052   1.631   5.759
   16    HH   TYR   2           HOH      TYR   2  -7.684   2.283   8.042
   17    H    VAL   3           HN       VAL   3  -3.396  -1.641   2.909
   18    HA   VAL   3           HA       VAL   3  -0.721  -1.851   1.567
   19    HB   VAL   3           HB       VAL   3  -2.851  -3.902   1.155
   20   1HG1  VAL   3          HG13      VAL   3   0.209  -3.832   1.122
   21   2HG1  VAL   3          HG11      VAL   3  -0.718  -5.320   0.954
   22   3HG1  VAL   3          HG12      VAL   3  -0.887  -4.041  -0.262
   23   1HG2  VAL   3          HG23      VAL   3  -1.020  -3.878   3.562
   24   2HG2  VAL   3          HG21      VAL   3  -2.796  -4.029   3.541
   25   3HG2  VAL   3          HG22      VAL   3  -1.784  -5.349   2.956
   26    H    ILE   4           HN       ILE   4  -0.725  -1.930  -0.626
   27    HA   ILE   4           HA       ILE   4  -2.372   0.050  -1.790
   28    HB   ILE   4           HB       ILE   4   0.104  -1.206  -2.321
   29   1HG1  ILE   4          HG12      ILE   4   0.051  -0.058  -4.580
   30   2HG1  ILE   4          HG13      ILE   4  -1.652   0.325  -4.306
   31   1HG2  ILE   4          HG23      ILE   4  -1.019  -3.186  -3.071
   32   2HG2  ILE   4          HG21      ILE   4  -1.605  -2.312  -4.518
   33   3HG2  ILE   4          HG22      ILE   4   0.140  -2.457  -4.230
   34   1HD1  ILE   4           HD1      ILE   4  -0.197   1.175  -1.961
   35   2HD1  ILE   4           HD2      ILE   4   0.694   1.737  -3.390
   36   3HD1  ILE   4           HD3      ILE   4  -1.019   2.150  -3.193
   37    H    THR   5           HN       THR   5  -3.819  -0.214  -3.722
   38    HA   THR   5           HA       THR   5  -4.478  -2.967  -4.404
   39    HB   THR   5           HB       THR   5  -6.903  -2.442  -4.651
   40    HG1  THR   5           HOG      THR   5  -6.291  -0.180  -3.059
   41   1HG2  THR   5           HG2      THR   5  -6.099  -3.719  -2.702
   42   2HG2  THR   5           HG3      THR   5  -6.035  -2.210  -1.763
   43   3HG2  THR   5           HG1      THR   5  -7.591  -2.812  -2.388
   44    H    GLU   6           HN       GLU   6  -5.637  -3.028  -6.387
   45    HA   GLU   6           HA       GLU   6  -4.886  -2.272  -8.675
   46   1HB   GLU   6           HB2      GLU   6  -6.803  -3.585  -8.156
   47   2HB   GLU   6           HB3      GLU   6  -7.696  -2.146  -7.787
   48   1HG   GLU   6           HG2      GLU   6  -8.445  -2.575  -9.884
   49   2HG   GLU   6           HG3      GLU   6  -7.116  -1.493 -10.317
   50    HA   PRO   7           HA       PRO   7  -7.038   1.934  -9.301
   51   1HB   PRO   7           HB2      PRO   7  -7.393   3.527  -6.943
   52   2HB   PRO   7           HB3      PRO   7  -8.621   2.764  -7.982
   53   1HG   PRO   7           HG2      PRO   7  -7.395   1.701  -5.438
   54   2HG   PRO   7           HG3      PRO   7  -9.074   1.544  -6.014
   55   1HD   PRO   7           HD2      PRO   7  -7.356  -0.501  -6.195
   56   2HD   PRO   7           HD3      PRO   7  -8.460  -0.127  -7.554
   57    H    CYS   8           HN       CYS   8  -4.395   1.712  -6.870
   58    HA   CYS   8           HA       CYS   8  -3.358   4.335  -7.646
   59   1HB   CYS   8           HB2      CYS   8  -2.871   3.550  -5.481
   60   2HB   CYS   8           HB3      CYS   8  -2.130   2.089  -6.103
   61    H    ILE   9           HN       ILE   9  -3.193   1.070  -9.061
   62    HA   ILE   9           HA       ILE   9  -0.773   1.189 -10.398
   63    HB   ILE   9           HB       ILE   9  -3.348  -0.103 -11.200
   64   1HG1  ILE   9          HG12      ILE   9  -0.824  -1.175  -9.888
   65   2HG1  ILE   9          HG13      ILE   9  -2.312  -0.792  -9.005
   66   1HG2  ILE   9          HG23      ILE   9  -0.506  -0.475 -12.274
   67   2HG2  ILE   9          HG21      ILE   9  -1.889  -1.508 -12.689
   68   3HG2  ILE   9          HG22      ILE   9  -1.881   0.172 -13.191
   69   1HD1  ILE   9           HD3      ILE   9  -3.492  -2.416 -10.523
   70   2HD1  ILE   9           HD1      ILE   9  -1.871  -2.972 -11.024
   71   3HD1  ILE   9           HD2      ILE   9  -2.354  -3.078  -9.319
   72    H    GLY  10           HN       GLY  10  -0.072   2.467 -12.031
   73   1HA   GLY  10           HA2      GLY  10  -0.102   3.705 -13.988
   74   2HA   GLY  10           HA3      GLY  10  -1.857   3.527 -14.098
   75    H    THR  11           HN       THR  11  -2.605   4.641 -11.551
   76    HA   THR  11           HA       THR  11  -2.408   7.443 -11.850
   77    HB   THR  11           HB       THR  11  -2.725   5.955  -9.208
   78    HG1  THR  11           HOG      THR  11  -4.545   5.183  -9.967
   79   1HG2  THR  11           HG3      THR  11  -3.875   8.565 -10.280
   80   2HG2  THR  11           HG1      THR  11  -4.274   7.822  -8.716
   81   3HG2  THR  11           HG2      THR  11  -2.626   8.402  -9.023
   82    H    LYS  12           HN       LYS  12  -0.561   5.170  -9.825
   83    HA   LYS  12           HA       LYS  12   1.543   4.885  -9.474
   84   1HB   LYS  12           HB2      LYS  12   1.640   5.339 -11.883
   85   2HB   LYS  12           HB3      LYS  12   2.097   7.023 -11.583
   86   1HG   LYS  12           HG2      LYS  12   3.662   4.837 -10.241
   87   2HG   LYS  12           HG3      LYS  12   3.872   5.008 -11.973
   88   1HD   LYS  12           HD2      LYS  12   4.914   7.054 -11.824
   89   2HD   LYS  12           HD3      LYS  12   4.129   7.532 -10.321
   90   1HE   LYS  12           HE2      LYS  12   6.121   5.216 -10.396
   91   2HE   LYS  12           HE3      LYS  12   6.640   6.898 -10.206
   92   1HZ   LYS  12          HNZ2      LYS  12   4.681   5.709  -8.353
   93   2HZ   LYS  12          HNZ3      LYS  12   6.333   5.738  -8.109
   94   3HZ   LYS  12          HNZ1      LYS  12   5.471   7.132  -8.273
   95    H    ASP  13           HN       ASP  13   0.823   8.359  -9.339
   96    HA   ASP  13           HA       ASP  13   2.204   8.582  -6.772
   97   1HB   ASP  13           HB2      ASP  13   3.150   9.921  -9.295
   98   2HB   ASP  13           HB3      ASP  13   2.966  10.976  -7.898
   99    H    ALA  14           HN       ALA  14   1.657  10.777  -5.849
  100    HA   ALA  14           HA       ALA  14  -0.706  12.137  -6.635
  101   1HB   ALA  14           HB1      ALA  14  -1.129   9.637  -5.121
  102   2HB   ALA  14           HB2      ALA  14  -1.873  11.059  -4.369
  103   3HB   ALA  14           HB3      ALA  14  -2.260  10.636  -6.044
  104    H    SER  15           HN       SER  15   1.093  12.857  -2.993
  105    HA   SER  15           HA       SER  15   0.909  10.056  -3.883
  106   1HB   SER  15           HB2      SER  15   3.553  11.349  -3.080
  107   2HB   SER  15           HB3      SER  15   3.289   9.763  -3.834
  108    HG   SER  15           HOG      SER  15   3.860  10.937  -5.531
  109    H    CYS  16           HN       CYS  16   1.743   8.668  -2.135
  110    HA   CYS  16           HA       CYS  16   0.820   9.641   0.497
  111   1HB   CYS  16           HB2      CYS  16   1.281   7.184   1.049
  112   2HB   CYS  16           HB3      CYS  16  -0.146   7.623   0.137
  113    H    VAL  17           HN       VAL  17   3.505   7.649  -0.586
  114    HA   VAL  17           HA       VAL  17   5.337   7.146   0.788
  115    HB   VAL  17           HB       VAL  17   5.825   7.665  -1.462
  116   1HG1  VAL  17          HG12      VAL  17   5.008  10.134  -1.373
  117   2HG1  VAL  17          HG13      VAL  17   6.673  10.505  -0.872
  118   3HG1  VAL  17          HG11      VAL  17   6.372   9.703  -2.413
  119   1HG2  VAL  17          HG22      VAL  17   7.696   7.097   0.058
  120   2HG2  VAL  17          HG21      VAL  17   8.201   8.109  -1.307
  121   3HG2  VAL  17          HG23      VAL  17   8.016   8.826   0.304
  122    H    GLU  18           HN       GLU  18   5.597  10.742   0.806
  123    HA   GLU  18           HA       GLU  18   7.477  10.631   2.898
  124   1HB   GLU  18           HB2      GLU  18   7.229  13.085   2.961
  125   2HB   GLU  18           HB3      GLU  18   7.468  12.451   1.330
  126   1HG   GLU  18           HG2      GLU  18   5.073  12.738   0.823
  127   2HG   GLU  18           HG3      GLU  18   4.767  13.268   2.487
  128    H    VAL  19           HN       VAL  19   3.953  10.669   3.115
  129    HA   VAL  19           HA       VAL  19   3.923  11.945   5.695
  130    HB   VAL  19           HB       VAL  19   1.633  11.403   5.860
  131   1HG1  VAL  19          HG12      VAL  19   2.308  13.183   4.266
  132   2HG1  VAL  19          HG13      VAL  19   2.240  12.011   2.935
  133   3HG1  VAL  19          HG11      VAL  19   0.770  12.415   3.835
  134   1HG2  VAL  19          HG21      VAL  19   1.641   9.021   5.165
  135   2HG2  VAL  19          HG22      VAL  19   0.402   9.974   4.344
  136   3HG2  VAL  19          HG23      VAL  19   1.879   9.518   3.484
  137    H    CYS  20           HN       CYS  20   4.790   8.677   4.855
  138    HA   CYS  20           HA       CYS  20   3.470   7.478   7.062
  139   1HB   CYS  20           HB2      CYS  20   3.755   6.319   5.105
  140   2HB   CYS  20           HB3      CYS  20   5.518   6.489   5.157
  141    HA   PRO  21           HA       PRO  21   6.413   8.465  10.313
  142   1HB   PRO  21           HB2      PRO  21   5.231   5.939  11.479
  143   2HB   PRO  21           HB3      PRO  21   5.556   7.496  12.290
  144   1HG   PRO  21           HG2      PRO  21   3.037   6.818  11.481
  145   2HG   PRO  21           HG3      PRO  21   3.639   8.492  11.285
  146   1HD   PRO  21           HD2      PRO  21   3.390   6.335   9.208
  147   2HD   PRO  21           HD3      PRO  21   3.103   8.100   9.090
  148    H    VAL  22           HN       VAL  22   6.128   5.207   8.902
  149    HA   VAL  22           HA       VAL  22   8.957   4.586   9.670
  150    HB   VAL  22           HB       VAL  22   8.272   2.220   9.611
  151   1HG1  VAL  22          HG12      VAL  22   8.320   3.477  11.745
  152   2HG1  VAL  22          HG13      VAL  22   6.598   3.866  11.551
  153   3HG1  VAL  22          HG11      VAL  22   7.111   2.181  11.743
  154   1HG2  VAL  22          HG21      VAL  22   6.272   2.411   8.121
  155   2HG2  VAL  22          HG22      VAL  22   5.923   1.569   9.638
  156   3HG2  VAL  22          HG23      VAL  22   5.400   3.245   9.426
  157    H    ASP  23           HN       ASP  23   7.762   6.036   7.282
  158    HA   ASP  23           HA       ASP  23   7.864   6.101   5.067
  159   1HB   ASP  23           HB2      ASP  23  10.031   6.552   4.394
  160   2HB   ASP  23           HB3      ASP  23  10.002   6.880   6.126
  161    H    CYS  24           HN       CYS  24   7.136   3.264   5.756
  162    HA   CYS  24           HA       CYS  24   8.746   1.633   4.065
  163   1HB   CYS  24           HB2      CYS  24   7.457  -0.196   4.833
  164   2HB   CYS  24           HB3      CYS  24   7.766   0.887   6.198
  165    HG   CYS  24           HSG      CYS  24   5.262  -0.375   5.894
  166    H    ILE  25           HN       ILE  25   7.378   3.656   2.526
  167    HA   ILE  25           HA       ILE  25   5.579   2.108   0.712
  168    HB   ILE  25           HB       ILE  25   6.168   5.088   0.894
  169   1HG1  ILE  25          HG12      ILE  25   3.655   5.249   1.122
  170   2HG1  ILE  25          HG13      ILE  25   3.592   3.516   1.348
  171   1HG2  ILE  25          HG22      ILE  25   4.483   3.512  -1.098
  172   2HG2  ILE  25          HG23      ILE  25   4.469   5.280  -0.958
  173   3HG2  ILE  25          HG21      ILE  25   5.943   4.464  -1.459
  174   1HD1  ILE  25           HD1      ILE  25   5.467   4.886   3.201
  175   2HD1  ILE  25           HD2      ILE  25   3.775   5.417   3.251
  176   3HD1  ILE  25           HD3      ILE  25   4.167   3.709   3.535
  177    H    HIS  26           HN       HIS  26   6.749   1.130  -0.956
  178    HA   HIS  26           HA       HIS  26   9.278   2.429  -1.880
  179   1HB   HIS  26           HB2      HIS  26   8.646  -0.476  -1.396
  180   2HB   HIS  26           HB3      HIS  26  10.160   0.186  -1.952
  181    HD1  HIS  26           HND      HIS  26  11.052   2.199   0.130
  182    HD2  HIS  26           HD       HIS  26   8.644  -1.107   1.128
  183    HE1  HIS  26           HE       HIS  26  11.340   1.812   2.634
  184    H    GLU  27           HN       GLU  27   9.649   2.161  -4.142
  185    HA   GLU  27           HA       GLU  27   7.258   1.961  -5.633
  186   1HB   GLU  27           HB2      GLU  27  10.146   2.125  -6.545
  187   2HB   GLU  27           HB3      GLU  27   8.735   2.243  -7.610
  188   1HG   GLU  27           HG2      GLU  27   8.928   4.178  -5.301
  189   2HG   GLU  27           HG3      GLU  27   9.902   4.413  -6.755
  190    H    GLY  28           HN       GLY  28   6.619   0.407  -7.205
  191   1HA   GLY  28           HA2      GLY  28   8.462  -1.964  -7.546
  192   2HA   GLY  28           HA3      GLY  28   6.713  -2.136  -7.578
  193    H    GLU  29           HN       GLU  29   6.288  -2.666  -9.666
  194    HA   GLU  29           HA       GLU  29   7.946  -2.077 -11.828
  195   1HB   GLU  29           HB2      GLU  29   4.973  -2.867 -11.730
  196   2HB   GLU  29           HB3      GLU  29   6.044  -2.945 -13.109
  197   1HG   GLU  29           HG2      GLU  29   6.144  -5.131 -12.360
  198   2HG   GLU  29           HG3      GLU  29   7.551  -4.463 -11.529
  199    H    ASP  30           HN       ASP  30   4.674  -0.867 -11.184
  200    HA   ASP  30           HA       ASP  30   5.144   1.614 -12.777
  201   1HB   ASP  30           HB2      ASP  30   3.442   0.255 -13.736
  202   2HB   ASP  30           HB3      ASP  30   2.728  -0.155 -12.182
  203    H    GLN  31           HN       GLN  31   2.907   0.582 -10.285
  204    HA   GLN  31           HA       GLN  31   3.006   3.129  -8.893
  205   1HB   GLN  31           HB2      GLN  31   1.326   1.990  -7.380
  206   2HB   GLN  31           HB3      GLN  31   0.864   2.106  -9.078
  207   1HG   GLN  31           HG2      GLN  31   1.152  -0.179  -9.473
  208   2HG   GLN  31           HG3      GLN  31   2.332  -0.354  -8.189
  209   1HE2  GLN  31          HNE2      GLN  31  -1.421  -0.063  -6.582
  210   2HE2  GLN  31          HNE1      GLN  31  -0.735   1.264  -7.489
  211    H    TYR  32           HN       TYR  32   2.957   3.068  -6.417
  212    HA   TYR  32           HA       TYR  32   5.323   1.635  -5.471
  213   1HB   TYR  32           HB2      TYR  32   3.393   3.275  -3.781
  214   2HB   TYR  32           HB3      TYR  32   5.023   2.732  -3.372
  215    HD1  TYR  32           HD1      TYR  32   3.108   5.177  -5.420
  216    HD2  TYR  32           HD2      TYR  32   6.917   4.065  -3.736
  217    HE1  TYR  32           HE1      TYR  32   3.896   7.491  -5.665
  218    HE2  TYR  32           HE2      TYR  32   7.697   6.404  -3.973
  219    HH   TYR  32           HOH      TYR  32   5.722   8.941  -5.513
  220    H    TYR  33           HN       TYR  33   5.271   0.520  -3.536
  221    HA   TYR  33           HA       TYR  33   2.794  -0.998  -2.893
  222   1HB   TYR  33           HB2      TYR  33   5.635  -2.070  -2.916
  223   2HB   TYR  33           HB3      TYR  33   4.253  -2.945  -2.332
  224    HD1  TYR  33           HD1      TYR  33   5.468  -1.273  -5.481
  225    HD2  TYR  33           HD2      TYR  33   3.211  -4.494  -3.764
  226    HE1  TYR  33           HE1      TYR  33   4.560  -1.780  -7.687
  227    HE2  TYR  33           HE2      TYR  33   2.265  -5.020  -5.978
  228    HH   TYR  33           HOH      TYR  33   3.808  -3.713  -8.858
  229    H    ILE  34           HN       ILE  34   3.289  -2.008  -0.611
  230    HA   ILE  34           HA       ILE  34   4.720  -0.083   1.146
  231    HB   ILE  34           HB       ILE  34   1.880  -1.176   1.545
  232   1HG1  ILE  34          HG12      ILE  34   2.833   1.634   0.958
  233   2HG1  ILE  34          HG13      ILE  34   2.001   0.603  -0.195
  234   1HG2  ILE  34          HG21      ILE  34   3.518   0.736   3.279
  235   2HG2  ILE  34          HG22      ILE  34   1.828   0.294   3.572
  236   3HG2  ILE  34          HG23      ILE  34   3.067  -0.915   3.732
  237   1HD1  ILE  34           HD2      ILE  34  -0.012   0.564   1.213
  238   2HD1  ILE  34           HD3      ILE  34   0.749   1.740   2.318
  239   3HD1  ILE  34           HD1      ILE  34   0.446   2.176   0.632
  240    H    ASP  35           HN       ASP  35   5.779  -1.224   2.897
  241    HA   ASP  35           HA       ASP  35   5.464  -4.122   2.978
  242   1HB   ASP  35           HB2      ASP  35   7.674  -3.198   3.346
  243   2HB   ASP  35           HB3      ASP  35   7.088  -2.363   4.781
  244    HA   PRO  36           HA       PRO  36   1.988  -3.029   5.671
  245   1HB   PRO  36           HB2      PRO  36   1.185  -5.847   5.793
  246   2HB   PRO  36           HB3      PRO  36   0.337  -4.424   5.162
  247   1HG   PRO  36           HG2      PRO  36   1.482  -6.505   3.580
  248   2HG   PRO  36           HG3      PRO  36   1.328  -4.837   2.971
  249   1HD   PRO  36           HD2      PRO  36   3.743  -6.115   4.233
  250   2HD   PRO  36           HD3      PRO  36   3.609  -5.124   2.768
  251    H    ASP  37           HN       ASP  37   4.619  -5.338   6.387
  252    HA   ASP  37           HA       ASP  37   3.521  -6.136   8.957
  253   1HB   ASP  37           HB2      ASP  37   5.593  -6.982   7.068
  254   2HB   ASP  37           HB3      ASP  37   5.530  -7.592   8.682
  255    H    VAL  38           HN       VAL  38   5.937  -4.138   7.347
  256    HA   VAL  38           HA       VAL  38   7.094  -3.097   9.840
  257    HB   VAL  38           HB       VAL  38   7.100  -2.200   6.950
  258   1HG1  VAL  38          HG11      VAL  38   8.345  -0.840   9.362
  259   2HG1  VAL  38          HG12      VAL  38   8.853  -0.537   7.688
  260   3HG1  VAL  38          HG13      VAL  38   7.191  -0.161   8.186
  261   1HG2  VAL  38          HG22      VAL  38   8.503  -4.222   7.681
  262   2HG2  VAL  38          HG23      VAL  38   9.401  -2.889   6.940
  263   3HG2  VAL  38          HG21      VAL  38   9.421  -3.100   8.705
  264    H    CYS  39           HN       CYS  39   4.567  -1.996   7.430
  265    HA   CYS  39           HA       CYS  39   3.900   0.418   8.682
  266   1HB   CYS  39           HB2      CYS  39   2.998  -0.320   6.499
  267   2HB   CYS  39           HB3      CYS  39   2.250  -1.632   7.321
  268    H    ILE  40           HN       ILE  40   2.724   0.970  10.449
  269    HA   ILE  40           HA       ILE  40   2.334  -1.171  12.434
  270    HB   ILE  40           HB       ILE  40   2.342   0.663  14.022
  271   1HG1  ILE  40          HG12      ILE  40   3.353   2.886  12.724
  272   2HG1  ILE  40          HG13      ILE  40   2.031   2.413  11.656
  273   1HG2  ILE  40          HG23      ILE  40   4.429  -0.457  13.268
  274   2HG2  ILE  40          HG21      ILE  40   4.662   0.824  12.061
  275   3HG2  ILE  40          HG22      ILE  40   4.690   1.214  13.791
  276   1HD1  ILE  40           HD2      ILE  40   1.769   2.791  14.669
  277   2HD1  ILE  40           HD3      ILE  40   1.354   4.003  13.446
  278   3HD1  ILE  40           HD1      ILE  40   0.453   2.475  13.508
  279    H    ASP  41           HN       ASP  41   0.154  -0.792  10.312
  280    HA   ASP  41           HA       ASP  41  -2.012  -0.124  10.080
  281   1HB   ASP  41           HB2      ASP  41  -2.074  -1.457  12.800
  282   2HB   ASP  41           HB3      ASP  41  -3.534  -0.796  12.057
  283    H    CYS  42           HN       CYS  42  -1.593   2.077   9.816
  284    HA   CYS  42           HA       CYS  42  -2.630   3.743  12.031
  285   1HB   CYS  42           HB2      CYS  42  -0.957   5.120  12.115
  286   2HB   CYS  42           HB3      CYS  42   0.004   3.750  11.570
  287    H    GLY  43           HN       GLY  43  -3.317   5.939  11.128
  288   1HA   GLY  43           HA2      GLY  43  -5.068   5.301   8.773
  289   2HA   GLY  43           HA3      GLY  43  -5.443   6.375  10.115
  290    H    ALA  44           HN       ALA  44  -2.242   6.971   9.147
  291    HA   ALA  44           HA       ALA  44  -2.985   9.622   8.339
  292   1HB   ALA  44           HB2      ALA  44  -0.890   9.150   9.513
  293   2HB   ALA  44           HB3      ALA  44  -0.288   8.209   8.135
  294   3HB   ALA  44           HB1      ALA  44  -0.576   9.952   7.962
  295    H    CYS  45           HN       CYS  45  -1.200   7.136   6.453
  296    HA   CYS  45           HA       CYS  45  -1.443   8.459   3.993
  297   1HB   CYS  45           HB2      CYS  45  -0.646   6.469   3.007
  298   2HB   CYS  45           HB3      CYS  45   0.238   6.795   4.478
  299    H    GLU  46           HN       GLU  46  -3.487   5.882   5.378
  300    HA   GLU  46           HA       GLU  46  -5.387   5.412   3.470
  301   1HB   GLU  46           HB2      GLU  46  -5.419   4.476   5.799
  302   2HB   GLU  46           HB3      GLU  46  -5.979   6.043   6.400
  303   1HG   GLU  46           HG2      GLU  46  -8.004   5.781   4.826
  304   2HG   GLU  46           HG3      GLU  46  -7.465   4.115   4.583
  305    H    ALA  47           HN       ALA  47  -5.425   8.248   5.692
  306    HA   ALA  47           HA       ALA  47  -7.826   9.359   4.594
  307   1HB   ALA  47           HB3      ALA  47  -7.023   9.850   6.871
  308   2HB   ALA  47           HB1      ALA  47  -5.605  10.690   6.203
  309   3HB   ALA  47           HB2      ALA  47  -7.235  11.339   5.925
  310    H    VAL  48           HN       VAL  48  -4.336   9.842   3.831
  311    HA   VAL  48           HA       VAL  48  -4.870  12.214   2.322
  312    HB   VAL  48           HB       VAL  48  -2.758  11.157   3.633
  313   1HG1  VAL  48          HG13      VAL  48  -2.101   9.697   1.780
  314   2HG1  VAL  48          HG11      VAL  48  -1.987  11.106   0.687
  315   3HG1  VAL  48          HG12      VAL  48  -0.890  10.956   2.070
  316   1HG2  VAL  48          HG22      VAL  48  -3.256  13.455   3.412
  317   2HG2  VAL  48          HG23      VAL  48  -1.570  13.157   2.958
  318   3HG2  VAL  48          HG21      VAL  48  -2.786  13.454   1.690
  319    H    CYS  49           HN       CYS  49  -4.351   8.768   1.559
  320    HA   CYS  49           HA       CYS  49  -3.804   9.028  -1.149
  321   1HB   CYS  49           HB2      CYS  49  -3.463   6.967   0.156
  322   2HB   CYS  49           HB3      CYS  49  -5.195   6.795   0.285
  323    HA   PRO  50           HA       PRO  50  -7.773  10.428  -2.749
  324   1HB   PRO  50           HB2      PRO  50  -6.931   8.983  -5.249
  325   2HB   PRO  50           HB3      PRO  50  -7.566  10.640  -5.064
  326   1HG   PRO  50           HG2      PRO  50  -4.892  10.111  -5.448
  327   2HG   PRO  50           HG3      PRO  50  -5.453  11.467  -4.426
  328   1HD   PRO  50           HD2      PRO  50  -4.352   8.813  -3.585
  329   2HD   PRO  50           HD3      PRO  50  -4.222  10.415  -2.801
  330    H    VAL  51           HN       VAL  51  -9.566   9.389  -2.084
  331    HA   VAL  51           HA       VAL  51 -11.168   7.878  -1.743
  332    HB   VAL  51           HB       VAL  51 -10.307   6.302  -4.189
  333   1HG1  VAL  51          HG11      VAL  51 -13.006   7.092  -2.995
  334   2HG1  VAL  51          HG12      VAL  51 -12.802   6.246  -4.538
  335   3HG1  VAL  51          HG13      VAL  51 -12.310   5.461  -3.042
  336   1HG2  VAL  51          HG23      VAL  51 -11.637   9.044  -4.186
  337   2HG2  VAL  51          HG21      VAL  51 -10.111   8.593  -4.982
  338   3HG2  VAL  51          HG22      VAL  51 -11.627   7.934  -5.571
  339    H    SER  52           HN       SER  52  -8.353   7.408  -0.702
  340    HA   SER  52           HA       SER  52  -7.133   5.864   0.384
  341   1HB   SER  52           HB2      SER  52  -9.813   4.635   1.034
  342   2HB   SER  52           HB3      SER  52  -8.305   4.502   1.959
  343    HG   SER  52           HOG      SER  52  -8.383   6.790   2.251
  344    H    ALA  53           HN       ALA  53  -6.857   5.347  -2.184
  345    HA   ALA  53           HA       ALA  53  -7.420   2.725  -3.095
  346   1HB   ALA  53           HB2      ALA  53  -5.938   4.870  -4.068
  347   2HB   ALA  53           HB3      ALA  53  -4.677   3.672  -3.706
  348   3HB   ALA  53           HB1      ALA  53  -6.000   3.268  -4.797
  349    H    ILE  54           HN       ILE  54  -5.040   3.942  -0.770
  350    HA   ILE  54           HA       ILE  54  -3.889   1.357  -0.135
  351    HB   ILE  54           HB       ILE  54  -4.084   3.944   1.441
  352   1HG1  ILE  54          HG12      ILE  54  -1.796   2.793  -0.223
  353   2HG1  ILE  54          HG13      ILE  54  -2.851   4.139  -0.662
  354   1HG2  ILE  54          HG23      ILE  54  -3.260   1.300   2.305
  355   2HG2  ILE  54          HG21      ILE  54  -1.849   2.351   2.278
  356   3HG2  ILE  54          HG22      ILE  54  -3.280   2.837   3.198
  357   1HD1  ILE  54           HD1      ILE  54  -2.097   5.242   1.562
  358   2HD1  ILE  54           HD2      ILE  54  -0.716   4.124   1.456
  359   3HD1  ILE  54           HD3      ILE  54  -1.031   5.273   0.150
  360    H    TYR  55           HN       TYR  55  -5.219  -0.234   0.556
  361    HA   TYR  55           HA       TYR  55  -7.391   0.374   2.508
  362   1HB   TYR  55           HB2      TYR  55  -7.344  -1.524   0.209
  363   2HB   TYR  55           HB3      TYR  55  -8.504  -1.689   1.527
  364    HD1  TYR  55           HD2      TYR  55  -9.749   0.713   2.099
  365    HD2  TYR  55           HD1      TYR  55  -8.332  -0.653  -1.733
  366    HE1  TYR  55           HE2      TYR  55 -11.336   2.239   0.960
  367    HE2  TYR  55           HE1      TYR  55  -9.934   0.853  -2.865
  368    HH   TYR  55           HOH      TYR  55 -11.118   3.503  -1.552
  369    H    HIS  56           HN       HIS  56  -7.830  -1.229   4.055
  370    HA   HIS  56           HA       HIS  56  -5.364  -2.345   5.037
  371   1HB   HIS  56           HB2      HIS  56  -7.186  -1.364   6.447
  372   2HB   HIS  56           HB3      HIS  56  -8.241  -2.702   5.986
  373    HD1  HIS  56           HND      HIS  56  -8.044  -4.851   7.500
  374    HD2  HIS  56           HD       HIS  56  -4.751  -2.255   7.679
  375    HE1  HIS  56           HE       HIS  56  -6.311  -5.982   8.989
  376    H    GLU  57           HN       GLU  57  -4.728  -4.529   5.165
  377    HA   GLU  57           HA       GLU  57  -5.184  -6.105   2.993
  378   1HB   GLU  57           HB2      GLU  57  -4.124  -7.879   4.428
  379   2HB   GLU  57           HB3      GLU  57  -3.284  -6.317   4.517
  380   1HG   GLU  57           HG2      GLU  57  -4.468  -5.932   6.681
  381   2HG   GLU  57           HG3      GLU  57  -5.070  -7.609   6.554
  382    H    ASP  58           HN       ASP  58  -7.187  -6.087   5.863
  383    HA   ASP  58           HA       ASP  58  -8.516  -8.612   5.321
  384   1HB   ASP  58           HB2      ASP  58  -8.364  -7.676   7.594
  385   2HB   ASP  58           HB3      ASP  58  -9.320  -6.262   7.097
  386    H    PHE  59           HN       PHE  59  -9.356  -5.131   4.981
  387    HA   PHE  59           HA       PHE  59 -11.961  -5.345   3.961
  388   1HB   PHE  59           HB2      PHE  59  -9.763  -3.252   3.762
  389   2HB   PHE  59           HB3      PHE  59 -11.434  -3.013   3.373
  390    HD1  PHE  59           HD1      PHE  59 -11.634  -4.986   6.302
  391    HD2  PHE  59           HD2      PHE  59 -10.567  -1.007   4.962
  392    HE1  PHE  59           HE1      PHE  59 -11.786  -4.167   8.599
  393    HE2  PHE  59           HE2      PHE  59 -10.751  -0.191   7.291
  394    HZ   PHE  59           HZ       PHE  59 -11.339  -1.768   9.121
  395    H    VAL  60           HN       VAL  60  -8.716  -5.267   2.617
  396    HA   VAL  60           HA       VAL  60  -9.200  -4.716  -0.087
  397    HB   VAL  60           HB       VAL  60  -7.100  -6.232   1.442
  398   1HG1  VAL  60          HG11      VAL  60  -7.532  -6.428  -1.577
  399   2HG1  VAL  60          HG12      VAL  60  -5.962  -6.610  -0.821
  400   3HG1  VAL  60          HG13      VAL  60  -7.244  -7.756  -0.431
  401   1HG2  VAL  60          HG21      VAL  60  -7.344  -3.735   1.001
  402   2HG2  VAL  60          HG22      VAL  60  -5.816  -4.445   0.472
  403   3HG2  VAL  60          HG23      VAL  60  -7.123  -4.172  -0.721
  404    HA   PRO  61           HA       PRO  61 -11.992  -8.074  -1.013
  405   1HB   PRO  61           HB2      PRO  61 -11.810  -7.914  -3.840
  406   2HB   PRO  61           HB3      PRO  61 -12.966  -7.055  -2.794
  407   1HG   PRO  61           HG2      PRO  61 -10.530  -6.030  -4.141
  408   2HG   PRO  61           HG3      PRO  61 -11.957  -5.129  -3.569
  409   1HD   PRO  61           HD2      PRO  61  -9.426  -5.210  -2.306
  410   2HD   PRO  61           HD3      PRO  61 -10.965  -4.685  -1.545
  411    H    GLU  62           HN       GLU  62 -11.773 -10.348  -1.599
  412    HA   GLU  62           HA       GLU  62  -9.465 -11.670  -1.436
  413   1HB   GLU  62           HB2      GLU  62 -12.208 -12.038  -2.677
  414   2HB   GLU  62           HB3      GLU  62 -10.986 -13.249  -2.867
  415   1HG   GLU  62           HG2      GLU  62 -12.428 -13.682  -0.874
  416   2HG   GLU  62           HG3      GLU  62 -10.722 -13.493  -0.439
  417    H    GLU  63           HN       GLU  63 -11.016 -10.532  -4.405
  418    HA   GLU  63           HA       GLU  63  -9.371 -11.368  -6.431
  419   1HB   GLU  63           HB2      GLU  63 -11.399 -10.002  -6.632
  420   2HB   GLU  63           HB3      GLU  63 -10.506  -8.571  -6.077
  421   1HG   GLU  63           HG2      GLU  63  -9.013  -8.790  -8.069
  422   2HG   GLU  63           HG3      GLU  63  -9.922 -10.216  -8.583
  423    H    TRP  64           HN       TRP  64  -8.727  -8.693  -4.154
  424    HA   TRP  64           HA       TRP  64  -5.999  -8.227  -5.259
  425   1HB   TRP  64           HB2      TRP  64  -7.915  -6.408  -3.795
  426   2HB   TRP  64           HB3      TRP  64  -6.282  -5.968  -4.250
  427    HD1  TRP  64           HD       TRP  64  -6.771  -7.630  -7.179
  428    HE1  TRP  64           HNE      TRP  64  -8.126  -6.550  -9.021
  429    HE3  TRP  64           HE       TRP  64  -8.954  -3.850  -4.473
  430    HZ2  TRP  64           HZ1      TRP  64 -10.017  -4.430  -9.304
  431    HZ3  TRP  64           HZ2      TRP  64 -10.368  -2.185  -5.663
  432    HH2  TRP  64           HH       TRP  64 -10.966  -2.512  -8.044
  433    H    LYS  65           HN       LYS  65  -7.370  -9.893  -2.731
  434    HA   LYS  65           HA       LYS  65  -5.367  -9.497  -0.713
  435   1HB   LYS  65           HB2      LYS  65  -6.965 -11.948  -1.454
  436   2HB   LYS  65           HB3      LYS  65  -5.746 -11.881  -0.170
  437   1HG   LYS  65           HG2      LYS  65  -6.866  -9.805   0.707
  438   2HG   LYS  65           HG3      LYS  65  -8.209 -10.081  -0.390
  439   1HD   LYS  65           HD2      LYS  65  -8.834 -12.125   0.812
  440   2HD   LYS  65           HD3      LYS  65  -7.247 -12.182   1.596
  441   1HE   LYS  65           HE2      LYS  65  -8.627 -11.321   3.290
  442   2HE   LYS  65           HE3      LYS  65  -7.722  -9.953   2.613
  443   1HZ   LYS  65          HNZ1      LYS  65  -9.729  -9.361   1.375
  444   2HZ   LYS  65          HNZ2      LYS  65 -10.536 -10.658   1.977
  445   3HZ   LYS  65          HNZ3      LYS  65 -10.071  -9.392   2.954
  446    H    SER  66           HN       SER  66  -5.245 -10.900  -3.950
  447    HA   SER  66           HA       SER  66  -2.763 -12.238  -4.001
  448   1HB   SER  66           HB2      SER  66  -2.839 -11.374  -6.420
  449   2HB   SER  66           HB3      SER  66  -4.261 -12.300  -5.891
  450    HG   SER  66           HOG      SER  66  -5.363 -10.525  -6.363
  451    H    TYR  67           HN       TYR  67  -3.514  -8.807  -4.794
  452    HA   TYR  67           HA       TYR  67  -0.808  -7.937  -4.991
  453   1HB   TYR  67           HB2      TYR  67  -3.328  -6.438  -4.091
  454   2HB   TYR  67           HB3      TYR  67  -1.777  -5.657  -4.194
  455    HD1  TYR  67           HD2      TYR  67  -0.636  -6.558  -6.772
  456    HD2  TYR  67           HD1      TYR  67  -4.704  -5.560  -5.761
  457    HE1  TYR  67           HE2      TYR  67  -1.162  -6.232  -9.170
  458    HE2  TYR  67           HE1      TYR  67  -5.214  -5.230  -8.154
  459    HH   TYR  67           HOH      TYR  67  -4.329  -5.040 -10.279
  460    H    ILE  68           HN       ILE  68  -2.948  -8.136  -2.070
  461    HA   ILE  68           HA       ILE  68  -1.059  -6.828  -0.507
  462    HB   ILE  68           HB       ILE  68  -3.366  -8.724  -0.060
  463   1HG1  ILE  68          HG12      ILE  68  -4.508  -6.919   0.701
  464   2HG1  ILE  68          HG13      ILE  68  -3.083  -6.075   1.263
  465   1HG2  ILE  68          HG22      ILE  68  -1.606  -7.774   2.210
  466   2HG2  ILE  68          HG23      ILE  68  -3.250  -8.439   2.374
  467   3HG2  ILE  68          HG21      ILE  68  -1.960  -9.454   1.730
  468   1HD1  ILE  68           HD1      ILE  68  -3.937  -6.259  -1.660
  469   2HD1  ILE  68           HD2      ILE  68  -4.091  -4.863  -0.618
  470   3HD1  ILE  68           HD3      ILE  68  -2.511  -5.403  -1.086
  471    H    GLN  69           HN       GLN  69  -1.448 -10.332  -1.169
  472    HA   GLN  69           HA       GLN  69   0.837 -11.192   0.303
  473   1HB   GLN  69           HB2      GLN  69  -0.736 -12.198  -2.079
  474   2HB   GLN  69           HB3      GLN  69   0.758 -12.992  -1.601
  475   1HG   GLN  69           HG2      GLN  69  -0.075 -13.577   0.526
  476   2HG   GLN  69           HG3      GLN  69  -1.381 -12.383   0.452
  477   1HE2  GLN  69          HNE2      GLN  69  -3.552 -14.352  -1.594
  478   2HE2  GLN  69          HNE1      GLN  69  -3.034 -12.690  -1.292
  479    H    LYS  70           HN       LYS  70   0.530  -9.815  -3.019
  480    HA   LYS  70           HA       LYS  70   3.250 -10.088  -3.673
  481   1HB   LYS  70           HB2      LYS  70   1.225  -9.344  -5.164
  482   2HB   LYS  70           HB3      LYS  70   1.551  -7.726  -4.558
  483   1HG   LYS  70           HG2      LYS  70   3.811  -7.729  -5.432
  484   2HG   LYS  70           HG3      LYS  70   3.623  -9.404  -5.993
  485   1HD   LYS  70           HD2      LYS  70   1.790  -8.748  -7.487
  486   2HD   LYS  70           HD3      LYS  70   1.874  -7.070  -6.949
  487   1HE   LYS  70           HE2      LYS  70   4.212  -8.531  -8.271
  488   2HE   LYS  70           HE3      LYS  70   3.002  -7.618  -9.180
  489   1HZ   LYS  70          HNZ3      LYS  70   4.701  -6.397  -7.096
  490   2HZ   LYS  70          HNZ1      LYS  70   4.974  -6.354  -8.709
  491   3HZ   LYS  70          HNZ2      LYS  70   3.658  -5.625  -8.115
  492    H    ASN  71           HN       ASN  71   1.689  -7.148  -2.230
  493    HA   ASN  71           HA       ASN  71   4.025  -5.675  -1.779
  494   1HB   ASN  71           HB2      ASN  71   1.383  -6.024  -0.277
  495   2HB   ASN  71           HB3      ASN  71   2.601  -4.927   0.331
  496   1HD2  ASN  71          HND2      ASN  71   0.745  -3.973  -3.226
  497   2HD2  ASN  71          HND1      ASN  71   0.716  -5.634  -2.680
  498    H    ARG  72           HN       ARG  72   2.610  -8.301   0.252
  499    HA   ARG  72           HA       ARG  72   4.704  -8.082   2.163
  500   1HB   ARG  72           HB2      ARG  72   2.547  -9.969   1.528
  501   2HB   ARG  72           HB3      ARG  72   4.010 -10.862   1.861
  502   1HG   ARG  72           HG2      ARG  72   3.994 -10.360   4.090
  503   2HG   ARG  72           HG3      ARG  72   3.597  -8.667   3.818
  504   1HD   ARG  72           HD2      ARG  72   1.265  -9.340   3.256
  505   2HD   ARG  72           HD3      ARG  72   1.641 -10.957   3.926
  506    HE   ARG  72           HNE      ARG  72   2.507  -9.197   5.890
  507   1HH1  ARG  72          HN22      ARG  72  -0.549  -9.783   4.194
  508   2HH1  ARG  72          HN21      ARG  72  -1.530  -9.064   5.465
  509   1HH2  ARG  72          HN12      ARG  72   1.164  -8.167   7.510
  510   2HH2  ARG  72          HN11      ARG  72  -0.596  -8.019   7.255
  511    H    ASP  73           HN       ASP  73   4.461 -10.118  -0.815
  512    HA   ASP  73           HA       ASP  73   6.782 -11.556  -0.434
  513   1HB   ASP  73           HB2      ASP  73   4.779 -11.517  -2.285
  514   2HB   ASP  73           HB3      ASP  73   6.065 -10.837  -3.254
  515    H    PHE  74           HN       PHE  74   6.276  -8.500  -2.001
  516    HA   PHE  74           HA       PHE  74   8.736  -7.903  -3.172
  517   1HB   PHE  74           HB2      PHE  74   6.456  -6.389  -1.937
  518   2HB   PHE  74           HB3      PHE  74   7.957  -5.527  -2.056
  519    HD1  PHE  74           HD1      PHE  74   6.689  -8.076  -4.521
  520    HD2  PHE  74           HD2      PHE  74   7.534  -3.928  -3.694
  521    HE1  PHE  74           HE1      PHE  74   6.879  -7.615  -6.945
  522    HE2  PHE  74           HE2      PHE  74   7.628  -3.469  -6.078
  523    HZ   PHE  74           HZ       PHE  74   7.279  -5.289  -7.748
  524    H    PHE  75           HN       PHE  75   7.892  -7.624   0.309
  525    HA   PHE  75           HA       PHE  75  10.747  -7.010   0.856
  526   1HB   PHE  75           HB2      PHE  75   8.349  -6.434   2.607
  527   2HB   PHE  75           HB3      PHE  75   9.964  -5.790   2.763
  528    HD1  PHE  75           HD2      PHE  75  10.846  -4.430   0.567
  529    HD2  PHE  75           HD1      PHE  75   6.721  -5.194   1.503
  530    HE1  PHE  75           HE2      PHE  75  10.148  -2.815  -1.181
  531    HE2  PHE  75           HE1      PHE  75   6.014  -3.593  -0.242
  532    HZ   PHE  75           HZ       PHE  75   7.721  -2.445  -1.633
  533    H    LYS  76           HN       LYS  76   8.649  -9.464   0.940
  534    HA   LYS  76           HA       LYS  76   9.699 -10.829   3.336
  535   1HB   LYS  76           HB2      LYS  76   7.279 -10.962   2.284
  536   2HB   LYS  76           HB3      LYS  76   8.096 -12.114   1.203
  537   1HG   LYS  76           HG2      LYS  76   8.569 -13.545   3.263
  538   2HG   LYS  76           HG3      LYS  76   7.810 -12.292   4.222
  539   1HD   LYS  76           HD2      LYS  76   6.362 -14.300   3.646
  540   2HD   LYS  76           HD3      LYS  76   5.682 -12.702   3.367
  541   1HE   LYS  76           HE2      LYS  76   5.129 -14.365   1.578
  542   2HE   LYS  76           HE3      LYS  76   5.813 -12.853   1.027
  543   1HZ   LYS  76          HNZ3      LYS  76   8.019 -14.428   1.118
  544   2HZ   LYS  76          HNZ1      LYS  76   6.886 -15.514   0.776
  545   3HZ   LYS  76          HNZ2      LYS  76   7.048 -14.203  -0.183
  546    H    LYS  77           HN       LYS  77   9.654 -13.465   1.797
  547    HA   LYS  77           HA       LYS  77  12.247 -13.691   0.630
  548   1HB   LYS  77           HB2      LYS  77  11.301 -14.758   3.352
  549   2HB   LYS  77           HB3      LYS  77  12.887 -14.931   2.633
  550   1HG   LYS  77           HG2      LYS  77  11.624 -12.343   3.672
  551   2HG   LYS  77           HG3      LYS  77  12.770 -13.328   4.563
  552   1HD   LYS  77           HD2      LYS  77  14.567 -12.931   3.106
  553   2HD   LYS  77           HD3      LYS  77  13.574 -12.266   1.828
  554   1HE   LYS  77           HE2      LYS  77  13.893 -10.879   4.545
  555   2HE   LYS  77           HE3      LYS  77  14.977 -10.631   3.168
  556   1HZ   LYS  77          HNZ1      LYS  77  12.747 -10.173   1.943
  557   2HZ   LYS  77          HNZ2      LYS  77  12.204  -9.704   3.384
  558   3HZ   LYS  77          HNZ3      LYS  77  13.524  -8.982   2.774
   
  No H/Q in entry =         557