*HEADER    ELECTRON TRANSPORT                      03-OCT-01   1K3H              
*TITLE     NMR SOLUTION STRUCTURE OF OXIDIZED CYTOCHROME C-553 FROM              
*TITLE    2 BACILLUS PASTEURII                                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYTOCHROME C-553;                                          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 22-92;                                            
*COMPND   5 SYNONYM: C553;                                                       
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS PASTEURII;                             
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_STRAIN: DH5ALPHA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PEC86                                     
*KEYWDS    C-553, HEME, CYTOCHROME, BACILLUS PASTEURII, ELECTRON                 
*KEYWDS   2 TRANSFER                                                             
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    L.BANCI, I.BERTINI, S.CIURLI, A.DIKIY, J.DITTMER, A.ROSATO,           
*AUTHOR   2 G.SCIARA, A.THOMPSETT                                                
*REVDAT   1   31-OCT-01 1K3H    0                                                
Upper distance limits used in solution structure calculations.



 22 VAL  

HN     22 VAL  HB      4.14       

HN     23 ASP- HN      5.50       

HA     23 ASP- HN      3.39       

HB     23 ASP- HN      5.22       

HB     80 GLU- HA      5.50       

HB     83 ALA  HN      5.50       

HB     83 ALA  QB      4.64       

QG1    23 ASP- HN      6.43       

QG1    79 ALA  QB      7.56       

QG1    80 GLU- HN      6.50       

QG1    80 GLU- HA      4.14       

QG1    80 GLU- HB2     5.01       

QG1    80 GLU- HG2     9.46       

QG1    80 GLU- HG3     9.46       

QG1    83 ALA  QB      6.53       

QG2    23 ASP- HN      6.43       

QG2    79 ALA  QB      7.56       

QG2    80 GLU- HN      6.50       

QG2    80 GLU- HA      4.14       

QG2    80 GLU- HB2     5.01       

QG2    80 GLU- HG2     9.46       

QG2    80 GLU- HG3     9.46       

QG2    83 ALA  QB      6.53       

QQG    23 ASP- HN      5.49       

QQG    23 ASP- HA      7.90       

QQG    23 ASP- QB      8.97       

QQG    24 ALA  HN      7.59       

QQG    24 ALA  HA      6.44       

QQG    26 ALA  QB      8.62       

QQG    27 VAL  HB      8.09       

QQG    79 ALA  QB      6.82       

QQG    80 GLU- HN      5.98       

QQG    80 GLU- HB3     8.09       

QQG    80 GLU- QG      7.07       

QQG    83 ALA  HN      8.09       

QQG    83 ALA  QB      5.89       

 23 ASP- 

HN     26 ALA  QB      6.53       

HN     27 VAL  QG2     6.53       

HA     24 ALA  HN      3.08       

HA     24 ALA  HA      5.47       

HA     24 ALA  QB      5.85       

HA     25 GLU- HN      4.88       

HA     26 ALA  HN      5.50       

HB2    26 ALA  HN      5.50       

HB2    26 ALA  QB      5.10       

HB3    26 ALA  HN      5.50       

HB3    26 ALA  QB      5.10       

QB     26 ALA  HN      5.02       

QB     26 ALA  QB      4.53       

 24 ALA  

HN     25 GLU- HN      3.89       

HN     25 GLU- QG      6.38       

HN     26 ALA  HN      5.50       

HN     83 ALA  QB      5.54       

HN     87 TRP  QB      6.38       

HA     26 ALA  HN      5.10       

HA     27 VAL  HN      5.13       

HA     27 VAL  HB      3.83       

HA     27 VAL  QG2     4.14       

HA     83 ALA  QB      5.23       

HA     84 VAL  QG2     4.51       

QB     25 GLU- HN      4.39       

QB     25 GLU- HA      6.03       

QB     28 VAL  QG2     7.12       

QB     83 ALA  QB      5.60       

QB     84 VAL  HN      6.19       

QB     84 VAL  HA      3.71       

QB     84 VAL  QG2     6.72       

QB     87 TRP  HN      5.35       

QB     87 TRP  HA      5.60       

QB     87 TRP  HB2     4.17       

QB     87 TRP  HB3     4.17       

QB     87 TRP  HD1     4.82       

QB     87 TRP  HE3     5.50       

QB     87 TRP  HE1     6.28       

QB     88 LEU  HN      5.69       

 25 GLU- 

HN     25 GLU- HG2     3.73       

HN     25 GLU- HG3     3.73       

HN     26 ALA  HN      3.61       

HN     87 TRP  HE1     5.50       

HA     25 GLU- HG2     3.89       

HA     25 GLU- HG3     3.89       

HA     25 GLU- QG      3.71       

HA     26 ALA  HA      5.50       

HA     28 VAL  HN      4.20       

HA     28 VAL  HB      3.08       

HA     28 VAL  QG1     5.29       

HA     28 VAL  QG2     4.79       

HA     29 GLN  HN      5.19       

HA     87 TRP  HE3     5.50       

HA     87 TRP  HE1     5.50       

HA     87 TRP  HZ3     5.50       

HA     87 TRP  HZ2     5.50       

HA     87 TRP  HH2     5.50       

HB2    26 ALA  HN      5.50       

HB2    29 GLN  HG3     5.50       

HB2    87 TRP  HE1     5.50       

HB2    87 TRP  HZ2     5.50       

HB2    87 TRP  HH2     5.50       

HB3    26 ALA  HN      5.50       

HB3    29 GLN  HG3     5.50       

HB3    87 TRP  HE1     5.50       

HB3    87 TRP  HZ2     5.50       

HB3    87 TRP  HH2     5.50       

QB     29 GLN  HN      6.38       

QB     87 TRP  HZ2     5.14       

QB     87 TRP  HH2     5.15       

HG2    26 ALA  HN      4.82       

HG2    87 TRP  HE1     5.50       

HG2    87 TRP  HZ2     5.50       

HG3    26 ALA  HN      4.82       

HG3    87 TRP  HE1     5.50       

HG3    87 TRP  HZ2     5.50       

QG     26 ALA  HN      4.42       

QG     87 TRP  HE1     5.11       

QG     87 TRP  HZ2     5.10       

QG     87 TRP  HH2     6.38       

 26 ALA  

HN     26 ALA  QB      3.61       

HN     27 VAL  HN      4.54       

HN     27 VAL  HA      5.50       

HN     27 VAL  HB      5.50       

HN     27 VAL  QG2     5.66       

HN     28 VAL  HN      5.34       

HN     29 GLN  HN      5.50       

HA     28 VAL  HN      5.50       

HA     29 GLN  HN      4.14       

HA     29 GLN  HB2     3.67       

HA     29 GLN  HB3     4.07       

HA     29 GLN  HG2     5.47       

HA     29 GLN  HG3     5.50       

HA     30 GLN  HN      5.34       

QB     27 VAL  HA      5.94       

QB     29 GLN  HB2     6.28       

QB     30 GLN  HN      6.28       

 27 VAL  

HN     27 VAL  HB      4.04       

HN     27 VAL  QG2     4.61       

HN     28 VAL  HN      4.48       

HN     84 VAL  QG2     6.53       

HA     29 GLN  HN      5.50       

HA     30 GLN  HN      4.29       

HA     30 GLN  QB      4.46       

HA     30 GLN  QG      6.38       

HA     31 LYS+ QB      5.92       

HA     31 LYS+ QE      6.38       

HA     84 VAL  QG2     6.53       

HB     28 VAL  HN      3.55       

HB     28 VAL  QG2     5.10       

HB     84 VAL  QG1     6.53       

HB     84 VAL  QG2     3.89       

QG1    28 VAL  HN      5.29       

QG1    28 VAL  HA      4.95       

QG1    30 GLN  HN      6.53       

QG1    30 GLN  QB      6.91       

QG1    31 LYS+ HN      6.22       

QG1    31 LYS+ HB2     5.97       

QG1    31 LYS+ HB3     5.97       

QG1    31 LYS+ QB      5.11       

QG1    31 LYS+ HG2     5.44       

QG1    31 LYS+ HG3     5.44       

QG1    31 LYS+ QG      5.08       

QG1    31 LYS+ QD      5.30       

QG1    31 LYS+ QE      5.92       

QG1    36 HEM  QT2     5.41       

QG1    80 GLU- HA      6.53       

QG1    80 GLU- HB2     5.54       

QG1    80 GLU- HB3     5.85       

QG1    80 GLU- HG2     4.95       

QG1    80 GLU- HG3     4.95       

QG1    80 GLU- QG      4.58       

QG1    84 VAL  QG1     7.56       

QG1    84 VAL  QG2     5.63       

QG2    28 VAL  HN      5.23       

QG2    30 GLN  QB      7.31       

QG2    31 LYS+ QE      7.04       

QG2    80 GLU- HA      4.82       

QG2    80 GLU- HB2     4.73       

QG2    80 GLU- HB3     6.00       

QG2    80 GLU- HG2     4.73       

QG2    80 GLU- HG3     4.73       

QG2    80 GLU- QG      4.51       

QG2    84 VAL  QG1     7.56       

QG2    84 VAL  QG2     6.10       

 28 VAL  

HN     28 VAL  HB      3.17       

HN     28 VAL  QG1     4.79 

HN     28 VAL  QG2     3.86 

HN     29 GLN  HN      4.69 

HN     84 VAL  QG1     6.53 

HN     84 VAL  QG2     5.10 

HN     87 TRP  HZ3     5.50 

HA     30 GLN  HN      5.50 

HA     31 LYS+ HN      4.48 

HA     31 LYS+ QB      5.60 

HA     32 CYSS HN      3.98 

HA     32 CYSS HB2     5.50 

HA     32 CYSS HB3     5.50 

HA     32 CYSS QB      5.08 

HA     36 HEM  QT2     5.50 

HA     84 VAL  QG1     6.00 

HA     84 VAL  QG2     5.19 

HB     29 GLN  HN      3.48 

HB     29 GLN  HA      5.22 

HB     29 GLN  HG2     5.50 

HB     40 LEU  QQD     7.79 

HB     84 VAL  QG1     6.25 

HB     84 VAL  QG2     6.53 

HB     87 TRP  HZ3     5.50 

HB     87 TRP  HH2     5.44 

QG1    29 GLN  HN      5.07 

QG1    29 GLN  HA      5.72 

QG1    29 GLN  HG2     6.03 

QG1    29 GLN  HG3     6.53 

QG1    29 GLN  HE21    6.16 

QG1    29 GLN  HE22    6.53 

QG1    30 GLN  HN      6.53 

QG1    32 CYSS HN      6.03 

QG1    32 CYSS HB2     4.51 

QG1    32 CYSS HB3     4.51 

QG1    33 ILE  HN      6.16 

QG1    36 HEM  QM1     5.60   

QG1    40 LEU  HG      5.41 

QG1    40 LEU  QD1     6.32 

QG1    40 LEU  QD2     6.32 

QG1    40 LEU  QQD     5.96 

QG1    48 ILE  QD1     7.56 

QG1    84 VAL  QG1     7.56 

QG1    84 VAL  QG2     7.52 

QG1    87 TRP  HE3     6.50 

QG1    87 TRP  HZ3     4.70 

QG1    87 TRP  HZ2     6.53 

QG1    87 TRP  HH2     5.04 

QG1    88 LEU  QD1     7.56 

QG1    88 LEU  QD2     7.56 

QG2    29 GLN  HN      5.32 

QG2    29 GLN  HG2     6.53 

QG2    32 CYSS HB2     6.25 

QG2    32 CYSS HB3     6.25 

QG2    32 CYSS QB      6.05 

QG2    36 HEM  QM1     5.04   

QG2    40 LEU  QQD     8.35 

QG2    84 VAL  HA      6.16 

QG2    84 VAL  QG1     5.57 

QG2    87 TRP  HE3     4.85 

QG2    87 TRP  HZ3     4.33 

QG2    87 TRP  HZ2     6.53 

QG2    87 TRP  HH2     5.81 

QG2    88 LEU  QD1     7.56 

QG2    88 LEU  QD2     7.56 

 29 GLN  

HN     29 GLN  HB2     3.30 

HN     29 GLN  HB3     3.86 

HN     29 GLN  HG2     4.23 

HN     29 GLN  HG3     4.91 

HN     30 GLN  HN      3.76 

HN     31 LYS+ HN      5.50 

HN     32 CYSS HN      5.16 

HA     29 GLN  HE21    5.50 

HA     29 GLN  HE22    5.50 

HA     32 CYSS HN      5.34 

HA     33 ILE  HN      4.82 

HA     33 ILE  QG2     4.02 

HA     33 ILE  HG12    5.04 

HA     33 ILE  HG13    5.04 

HA     33 ILE  QG1     4.50 

HA     33 ILE  QD1     4.23 

HB2    30 GLN  HN      4.20 

HB2    30 GLN  HA      5.50 

HB3    30 GLN  HN      4.29 

HB3    30 GLN  HA      4.76 

HB3    33 ILE  QG2     6.53 

HB3    33 ILE  QD1     5.85 

HG2    30 GLN  HN      5.50 

HG2    33 ILE  QG2     5.60 

HG3    30 GLN  HN      5.50 

HG3    33 ILE  QG2     6.00 

HG3    33 ILE  QD1     6.43 

HE21   33 ILE  QG2     5.23 

HE22   33 ILE  QG2     5.69 

HE22   33 ILE  QD1     6.22 

 30 GLN  

HN     30 GLN  HB2     4.04 

HN     30 GLN  HB3     4.04 

HN     30 GLN  QB      3.54 

HN     30 GLN  QG      5.51 

HN     31 LYS+ HN      3.42 

HN     31 LYS+ QB      5.60 

HN     32 CYSS HN      4.85 

HA     30 GLN  QE2     6.37 

HB2    30 GLN  HE21    7.25 

HB2    30 GLN  HE22    7.25 

HB3    30 GLN  HE21    7.25 

HB3    30 GLN  HE22    7.25 

QB     31 LYS+ HN      4.49 

QB     31 LYS+ QB      7.25 

QB     31 LYS+ QG      6.07 

QB     31 LYS+ QE      7.13 

QG     31 LYS+ HN      6.38 

QG     31 LYS+ QB      7.22 

QE2    31 LYS+ QE      7.24 

 31 LYS+ 

HN     31 LYS+ QB      3.70 

HN     31 LYS+ HG2     5.50 

HN     31 LYS+ HG3     5.50 

HN     31 LYS+ QG      5.29 

HN     31 LYS+ QD      6.38 

HN     31 LYS+ QE      6.38 

HN     32 CYSS HN      3.42 

HN     32 CYSS QB      6.38 

HN     33 ILE  HN      5.50 

HN     33 ILE  QG2     6.53 

HN     36 HEM  QT2     6.50 

HA     31 LYS+ QG      3.91 

HA     31 LYS+ QD      5.30 

HA     31 LYS+ QE      6.38 

HA     36 HEM  QT2     5.50 

HA     75 ILE  QG2     5.38 

HB2    32 CYSS HN      5.00 

HB2    36 HEM  QT2     4.76 

HB2    75 ILE  QG2     4.30 

HB3    32 CYSS HN      5.00 

HB3    36 HEM  QT2     4.76 

HB3    75 ILE  QG2     4.30 

QB     31 LYS+ QE      5.45 

QB     32 CYSS HN      4.59 

QB     36 HEM  QT2     4.43 

QB     75 ILE  QG2     4.08 

QB     76 ALA  QB      5.67 

HG2    76 ALA  QB      6.53 

HG3    76 ALA  QB      6.53 

QG     76 ALA  QB      5.82 

QD     76 ALA  QB      6.45 

QE     75 ILE  QG2     6.91 

QE     76 ALA  HA      6.38 

QE     76 ALA  QB      7.13 

 32 CYSS 

HN     32 CYSS HB2     4.14 

HN     32 CYSS HB3     4.14 

HN     33 ILE  HN      3.27 

HN     33 ILE  QG2     5.57 

HN     33 ILE  HG12    5.50 

HN     33 ILE  HG13    5.50 

HN     33 ILE  QD1     6.53 

HN     36 HEM  HT2A    5.50 

HN     36 HEM  QT2     5.50 

HA     36 HEM  HT2A    4.91 

HA     36 HEM  QT2     5.50 

HB2    33 ILE  HN      4.82 

HB2    33 ILE  HA      5.50 

HB2    36 HEM  QT2     5.50 

HB2    40 LEU  QD1     9.67 

HB2    40 LEU  QD2     9.67 

HB3    33 ILE  HN      4.82 

HB3    33 ILE  HA      5.50 

HB3    36 HEM  QT2     5.50 

HB3    40 LEU  QD1     9.67 

HB3    40 LEU  QD2     9.67 

QB     36 HEM  HD2     3.88 

QB     36 HEM  QM1     5.92   

QB     36 HEM  HT2A    6.38 

QB     36 HEM  QM3     6.38   

QB     40 LEU  QQD     8.05 

SG     36 HEM  CAB     1.90   

 33 ILE  

HN     33 ILE  QG2     4.08 

HN     33 ILE  HG12    4.20 

HN     33 ILE  HG13    4.20 

HN     33 ILE  QG1     3.82 

HN     33 ILE  QD1     5.07 

HA     35 CYSS HN      5.38 

HA     36 HEM  HN      5.16 

HA     36 HEM  HB2     3.21   

HA     36 HEM  HB3     3.86   

HA     37 GLY  HN      3.64 

HA     40 LEU  QQD     6.49 

HB     33 ILE  QD1     3.77 

HB     37 GLY  HN      4.60 

HB     38 GLY  HN      5.31 

HB     38 GLY  HA1     3.55 

HB     38 GLY  HA2     4.45 

HB     40 LEU  HN      5.50 

QG2    37 GLY  HN      6.40 

QG2    38 GLY  HN      6.28 

QG2    38 GLY  HA1     4.57 

QG2    38 GLY  HA2     5.47 

QG2    40 LEU  HN      5.44 

QG1    34 SER  HA      6.38 

QD1    38 GLY  HN      6.28 

QD1    38 GLY  HA1     4.48 

QD1    38 GLY  HA2     5.01 

 34 SER  

HA     37 GLY  HN      5.50 

HB2    35 CYSS HN      5.50 

HB3    35 CYSS HN      5.50 

 35 CYSS 

HN     36 HEM  HN      4.14 

HN     37 GLY  HN      5.19 

HB2    36 HEM  QM3     5.50   

HB2    36 HEM  HT4A    5.50   

HB2    45 ALA  QB      5.32   

HB3    36 HEM  QM3     5.50   

HB3    36 HEM  HT4A    5.50   

HB3    45 ALA  QB      5.32   

QB     36 HEM  HN      6.19 

QB     36 HEM  HD2     6.38 

QB     36 HEM  QM3     5.35   

QB     36 HEM  HT4A    5.12   

QB     36 HEM  HBM     6.38   

QB     37 GLY  HN      5.98 

QB     43 ALA  QB      7.41 

QB     44 SER  HN      6.26 

QB     45 ALA  HN      6.38 

QB     45 ALA  QB      4.70   

SG     36 HEM  CAC     1.90   

 36 HEM  

HN     37 GLY  HN      3.73 

HA     36 HEM  HB3     2.74   

HA     36 HEM  HD2     5.50 

HA     40 LEU  HA      5.50 

HA     42 GLY  HA1     3.27 

HA     42 GLY  HA2     4.35 

HA     43 ALA  HN      4.14 

HA     43 ALA  QB      6.53   

HA     45 ALA  HN      4.94 

HA     45 ALA  QB      5.26   

HB2    37 GLY  HN      4.76 

HB2    40 LEU  HA      3.86 

HB2    40 LEU  QQD     5.74 

HB2    48 ILE  QG2     6.53   

HB2    48 ILE  HG12    5.50   

HB2    48 ILE  HG13    5.50   

HB2    48 ILE  QG1     4.95   

HB2    48 ILE  QD1     5.54   

HB3    40 LEU  HA      3.11   

HB3    40 LEU  QB      6.38   

HB3    40 LEU  QQD     5.93   

HB3    48 ILE  QG2     6.53   

HB3    48 ILE  HG12    4.45   

HB3    48 ILE  HG13    4.45   

HB3    48 ILE  QG1     3.96   

HB3    48 ILE  QD1     5.32   

HD2    48 ILE  QD1     6.50 

HE1    36 HEM  QBP7    6.39 

HE1    36 HEM  HGM     5.50 

HE1    36 HEM  HAP61   5.50 

HE1    45 ALA  QB      6.50 

HE1    46 PRO  QD      6.38 

HE1    48 ILE  QG2     6.50 

HE1    48 ILE  QD1     6.50 

FE     71 MET  SD      2.50   

HAP71  36 HEM  QM8     4.20   

HAP71  36 HEM  HGM     3.27   

HAP71  36 HEM  HAP61   5.50   

HAP71  55 TYR  HE1     4.45   

HAP71  63 ILE  QG2     6.53   

HAP71  63 ILE  QD1     4.30   

HAP72  36 HEM  QBP7    2.67 

HAP72  36 HEM  QM8     2.96   

HAP72  55 TYR  QE      7.63 

HAP72  55 TYR  HE1     3.30   

HAP72  63 ILE  QD1     3.95 

HBP73  36 HEM  QM8     5.50   

HBP73  36 HEM  HGM     4.60   

HBP73  36 HEM  HAP61   5.50   

HBP73  55 TYR  QE      7.63 

HBP73  55 TYR  HE1     4.97   

HBP74  36 HEM  QM8     5.50   

HBP74  36 HEM  HGM     4.60   

HBP74  36 HEM  HAP61   5.50   

HBP74  55 TYR  QE      7.63 

HBP74  55 TYR  HE1     4.97   

QBP7   36 HEM  HGM     4.28   

QBP7   36 HEM  HAP61   5.03   

QBP7   55 TYR  QD      8.53 

QBP7   55 TYR  HE1     4.37   

QBP7   63 ILE  QD1     7.42   

QM8    36 HEM  QM1     5.50   

QM8    48 ILE  HA      5.50   

QM8    48 ILE  HB      4.20   

QM8    48 ILE  QG2     4.70   

QM8    48 ILE  QD1     5.97   

QM8    51 ALA  HA      5.50   

QM8    51 ALA  QB      4.11   

QM8    55 TYR  QB      6.38   

QM8    55 TYR  HD1     4.63   

QM8    55 TYR  HE1     4.38   

QM8    60 ILE  HA      4.07   

QM8    60 ILE  QG2     4.17   

QM8    60 ILE  QG1     6.38   

QM8    60 ILE  QD1     4.48   

QM8    63 ILE  HN      5.50   

QM8    63 ILE  HB      4.72   

QM8    63 ILE  QG2     5.13   

QM8    63 ILE  QD1     3.89   

QM8    88 LEU  QQD     6.64   

QM1    36 HEM  HT2A    6.53   

QM1    48 ILE  QD1     4.51   

QM1    60 ILE  QG2     5.97   

QM1    64 ILE  HB      5.50   

QM1    64 ILE  QG2     5.04   

QM1    64 ILE  HG12    4.04   

QM1    64 ILE  HG13    4.82   

QM1    64 ILE  QD1     3.61   

QM1    71 MET  QE      6.50 

QM1    84 VAL  HB      4.82   

QM1    84 VAL  QG1     3.83   

QM1    88 LEU  QD1     5.10   

QM1    88 LEU  QD2     5.10   

QM1    88 LEU  QQD     4.23   

HT2A   36 HEM  HAM     2.77   

HT2A   36 HEM  QM3     4.82   

QT2    64 ILE  QG2     4.36 

QT2    64 ILE  HG12    5.13 

QT2    75 ILE  HN      5.50 

QT2    75 ILE  HB      4.76 

QT2    75 ILE  QG2     3.86 

QT2    76 ALA  HN      5.50 

QT2    76 ALA  QB      4.11 

QT2    84 VAL  QG2     5.50 

QM3    75 ILE  QG2     4.26   

QM3    75 ILE  HG12    5.50   

QM3    75 ILE  HG13    5.50   

QM3    75 ILE  QD1     4.05   

HT4A   36 HEM  QM5     4.48   

QT4    75 ILE  QD1     6.12 

QM5    36 HEM  HAP61   4.82   

QM5    36 HEM  HAP62   3.08   

QM5    36 HEM  HBP63   3.73   

QM5    36 HEM  HBP64   5.19   

QM5    45 ALA  HA      3.64   

QM5    45 ALA  QB      4.17   

QM5    46 PRO  HD2     5.50   

QM5    46 PRO  HD3     5.50   

QM5    46 PRO  QD      5.18   

QM5    70 GLY  QA      5.36   

QM5    71 MET  HA      4.85   

QM5    71 MET  QB      7.38 

QM5    71 MET  QG      7.38 

QM5    72 PRO  QD      6.38   

HGM    36 HEM  HAP61   3.11   

HGM    36 HEM  HBP64   4.66   

HAP61  36 HEM  HBP64   2.99 

HAP61  46 PRO  QB      6.38   

HAP61  46 PRO  HG2     5.50 

HAP61  46 PRO  HG3     5.50 

HAP61  46 PRO  QG      4.91 

HAP61  46 PRO  QD      6.38   

HAP62  46 PRO  QG      6.38 

HBP63  68 GLN  HB2     5.50 

HBP63  68 GLN  HB3     5.50 

HBP63  68 GLN  HE21    5.50 

HBP63  70 GLY  HN      5.50 

HBP63  71 MET  HN      5.50 

HBP63  71 MET  QB      6.38   

HBP64  68 GLN  HE21    5.50 

HBP64  70 GLY  HN      4.42 

HBP64  70 GLY  HA1     5.50 

HBP64  70 GLY  HA2     5.50 

HBP64  71 MET  HN      5.13 

HBP64  71 MET  QB      6.38   

 37 GLY  

HN     38 GLY  HN      4.45 

HN     43 ALA  QB      4.57 

HA1    38 GLY  HN      3.52 

HA1    43 ALA  QB      4.88 

HA2    38 GLY  HN      3.52 

HA2    43 ALA  QB      4.88 

QA     39 ASP- HN      5.45 

QA     40 LEU  HN      5.76 

QA     41 THR  HN      5.88 

QA     42 GLY  HN      5.05 

 38 GLY  

HN     39 ASP- HN      4.01 

HN     40 LEU  HN      5.10 

HN     43 ALA  QB      6.37 

 39 ASP- 

HN     40 LEU  HN      3.45 

HN     40 LEU  HA      4.69 

HN     41 THR  HN      4.79 

HA     40 LEU  HG      5.50 

HA     40 LEU  QQD     8.10 

HA     41 THR  HN      5.50 

HB2    41 THR  HN      5.50 

HB2    41 THR  QG2     5.66 

HB3    41 THR  HN      5.50 

HB3    41 THR  QG2     5.66 

 40 LEU  

HN     40 LEU  HG      4.42 

HN     40 LEU  QD1     5.72 

HN     40 LEU  QD2     5.72 

HN     40 LEU  QQD     4.89 

HN     41 THR  HN      4.04 

HN     41 THR  QG2     6.53 

HN     42 GLY  HN      4.48 

HA     40 LEU  QD1     5.60 

HA     40 LEU  QD2     5.60 

HA     41 THR  QG2     6.47 

HA     48 ILE  HN      4.94 

HA     48 ILE  QG1     6.38 

HA     48 ILE  QD1     6.53   

HA     49 ASP- QB      6.38 

HB2    41 THR  HN      5.50 

HB2    48 ILE  HN      5.50 

HB2    48 ILE  HG12    5.50 

HB2    48 ILE  HG13    5.50 

HB2    48 ILE  QD1     6.53 

HB3    41 THR  HN      5.50 

HB3    48 ILE  HN      5.50 

HB3    48 ILE  HG12    5.50 

HB3    48 ILE  HG13    5.50 

HB3    48 ILE  QD1     6.53 

QB     41 THR  HN      5.35 

QB     47 ALA  HA      6.38 

QB     48 ILE  HN      5.18 

QB     48 ILE  QG1     4.63 

QB     49 ASP- HN      6.04 

QB     49 ASP- HA      5.76 

QB     88 LEU  QQD     8.98 

QD1    48 ILE  HG12    6.85 

QD1    48 ILE  HG13    6.85 

QD1    48 ILE  QD1     7.56 

QD1    87 TRP  HZ3     6.53 

QD1    87 TRP  HH2     6.53 

QD1    88 LEU  QD1     9.30 

QD1    88 LEU  QD2     9.30 

QD2    48 ILE  HG12    6.85 

QD2    48 ILE  HG13    6.85 

QD2    48 ILE  QD1     7.56 

QD2    87 TRP  HZ3     6.53 

QD2    87 TRP  HH2     6.53 

QD2    88 LEU  QD1     9.30 

QD2    88 LEU  QD2     9.30 

QQD    48 ILE  QG1     5.93 

QQD    48 ILE  QD1     6.82 

QQD    49 ASP- HN      7.88 

QQD    49 ASP- HA      6.21 

QQD    87 TRP  HZ3     5.30 

QQD    87 TRP  HH2     5.24 

QQD    88 LEU  QQD     7.40 

 41 THR  

HN     41 THR  QG2     4.17 

HN     42 GLY  HN      3.76 

HN     42 GLY  HA1     5.50 

HN     47 ALA  HA      5.50 

HN     49 ASP- QB      6.38 

HA     41 THR  QG2     3.43 

HA     47 ALA  HA      5.50 

HA     47 ALA  QB      3.77 

HA     48 ILE  HN      5.50 

HA     49 ASP- HN      4.29 

HA     49 ASP- HB2     5.50 

HA     49 ASP- HB3     5.50 

HA     49 ASP- QB      5.30 

QG2    42 GLY  HN      6.53 

QG2    49 ASP- HN      6.53 

QG2    49 ASP- HB2     5.44 

QG2    49 ASP- HB3     5.44 

QG2    49 ASP- QB      5.01 

 42 GLY  

HN     47 ALA  HA      4.20 

HN     47 ALA  QB      5.91 

HN     48 ILE  HN      5.50 

HN     49 ASP- HN      5.13 

HA1    43 ALA  HN      3.05 

HA1    43 ALA  QB      6.53 

HA1    45 ALA  HN      5.50 

HA1    47 ALA  HN      4.72 

HA1    47 ALA  QB      6.09 

HA2    43 ALA  HN      3.36 

HA2    43 ALA  QB      6.53 

HA2    45 ALA  HN      5.50 

HA2    47 ALA  HN      4.45 

HA2    47 ALA  QB      5.38 

 43 ALA  

HN     44 SER  HN      4.88 

HN     44 SER  HA      5.34 

HN     45 ALA  HN      3.73 

HN     46 PRO  HA      5.13 

HN     47 ALA  QB      6.53 

HA     45 ALA  HN      5.50 

QB     44 SER  HN      3.74 

QB     44 SER  HA      6.53 

QB     45 ALA  HN      5.35 

 44 SER  

HN     45 ALA  HN      3.83 

HB2    45 ALA  HN      5.13 

HB3    45 ALA  HN      5.13 

 45 ALA  

HA     46 PRO  HG2     5.50 

HA     46 PRO  HG3     5.50 

HA     46 PRO  HD2     3.92 

HA     46 PRO  HD3     3.92 

HA     46 PRO  QD      3.24 

 46 PRO  

HA     47 ALA  HN      2.99 

HA     47 ALA  QB      4.95 

HB2    47 ALA  HN      3.92 

HB3    47 ALA  HN      3.92 

QB     47 ALA  HN      3.75 

HG2    47 ALA  HN      5.50 

HG3    47 ALA  HN      5.50 

 47 ALA  

HN     47 ALA  QB      3.46 

HA     48 ILE  HN      2.96 

HA     48 ILE  HG12    5.50 

HA     48 ILE  HG13    5.50 

QB     48 ILE  HN      4.42 

QB     48 ILE  HA      5.91 

QB     49 ASP- HN      3.74 

QB     49 ASP- QB      7.41 

QB     50 LYS+ HN      6.28 

 48 ILE  

HN     48 ILE  QG1     5.30 

HN     48 ILE  QD1     6.53 

HN     49 ASP- HN      3.08 

HN     49 ASP- HA      5.00 

HN     49 ASP- HB2     5.50 

HN     49 ASP- HB3     5.50 

HN     49 ASP- QB      5.07 

HN     50 LYS+ HN      4.97 

HA     48 ILE  QG2     3.74 

HA     50 LYS+ HN      4.07 

HA     51 ALA  HN      4.35 

HA     51 ALA  HA      5.31 

HA     51 ALA  QB      4.08 

HA     88 LEU  QQD     7.91 

HB     51 ALA  QB      3.80 

QG2    51 ALA  QB      7.56 

HG12   88 LEU  QD1     8.28 

HG12   88 LEU  QD2     8.28 

HG13   88 LEU  QD1     8.28 

HG13   88 LEU  QD2     8.28 

QG1    49 ASP- HN      6.38 

QG1    51 ALA  QB      7.41 

QG1    88 LEU  QQD     7.05 

QD1    88 LEU  QD1     7.56 

QD1    88 LEU  QD2     7.56 

 49 ASP- 

HN     49 ASP- HB2     4.11 

HN     49 ASP- HB3     4.11 

HN     49 ASP- QB      3.74 

HN     50 LYS+ HN      3.52 

HN     51 ALA  HN      5.16 

HA     51 ALA  HN      5.00 

HA     91 LYS+ QE      6.38 

HB2    50 LYS+ HN      5.22 

HB3    50 LYS+ HN      5.22 

 50 LYS+ 

HN     50 LYS+ HB2     4.11 

HN     50 LYS+ HB3     4.11 

HN     50 LYS+ QB      3.75 

HN     50 LYS+ HG2     5.25 

HN     50 LYS+ HG3     5.25 

HN     50 LYS+ QG      4.93 

HN     50 LYS+ HD2     5.50 

HN     50 LYS+ HD3     5.50 

HN     50 LYS+ QE      6.38 

HN     51 ALA  HN      3.36 

HN     51 ALA  HA      5.00 

HN     51 ALA  QB      5.63 

HA     50 LYS+ HD2     5.50 

HA     50 LYS+ HD3     5.50 

HA     52 GLY  HN      4.79 

HA     53 ALA  HN      5.50 

HA     91 LYS+ QB      5.51 

HA     92 LYS+ HN      5.50 

HB2    51 ALA  HN      5.04 

HB3    51 ALA  HN      5.04 

QB     50 LYS+ QE      6.75 

QB     51 ALA  HN      4.72 

QD     51 ALA  HN      6.38 

QD     92 LYS+ HA      6.38 

 51 ALA  

HN     52 GLY  HN      4.14 

HN     53 ALA  HN      5.44 

HN     88 LEU  QD1     6.53 

HN     88 LEU  QD2     6.53 

HN     91 LYS+ QB      6.38 

HA     53 ALA  HN      4.66 

HA     54 ASN  HN      4.51 

HA     54 ASN  QB      5.33 

HA     54 ASN  HD21    5.50 

HA     54 ASN  HD22    5.50 

HA     55 TYR  QD      7.64 

HA     55 TYR  QE      7.63 

HA     60 ILE  QD1     6.53 

QB     52 GLY  HA2     6.53 

QB     55 TYR  QB      7.41 

QB     55 TYR  QD      7.55 

QB     55 TYR  QE      8.66 

QB     60 ILE  QG2     7.56 

QB     60 ILE  HG12    6.53 

QB     60 ILE  HG13    6.53 

QB     60 ILE  QG1     5.85 

QB     60 ILE  QD1     6.01 

QB     88 LEU  QD1     7.06 

QB     88 LEU  QD2     7.06 

QB     88 LEU  QQD     6.54 

 52 GLY  

HN     53 ALA  HN      3.89 

HN     53 ALA  QB      6.12 

HN     54 ASN  HN      5.50 

HN     60 ILE  QD1     6.43 

HN     88 LEU  QD1     6.53 

HN     88 LEU  QD2     6.53 

HN     89 ALA  HA      5.50 

HN     91 LYS+ HN      4.82 

HN     91 LYS+ HB2     5.44 

HN     91 LYS+ HB3     5.44 

HN     91 LYS+ QB      5.30 

HN     92 LYS+ HA      4.88 

HA1    54 ASN  HN      5.50 

HA1    55 TYR  HN      5.10 

HA1    60 ILE  QD1     4.85 

HA1    89 ALA  HA      4.85 

HA2    54 ASN  HN      5.19 

HA2    90 GLU- HA      5.50 

HA2    91 LYS+ HN      4.60 

HA2    92 LYS+ HG2     5.50 

HA2    92 LYS+ HG3     5.50 

HA2    92 LYS+ QE      6.38 

 53 ALA  

HN     53 ALA  QB      3.61 

HN     54 ASN  HN      3.67 

HN     92 LYS+ HA      4.82 

HN     92 LYS+ QB      6.38 

HN     92 LYS+ QG      6.38 

HA     92 LYS+ QB      6.38 

HA     92 LYS+ QG      6.01 

HA     92 LYS+ QE      6.38 

QB     54 ASN  HA      6.25 

QB     54 ASN  QB      7.41 

QB     54 ASN  HD21    6.53 

QB     54 ASN  HD22    6.53 

 54 ASN  

HN     54 ASN  HB2     3.92 

HN     54 ASN  HB3     3.92 

HN     54 ASN  QB      3.74 

HN     54 ASN  QD2     6.37 

HN     55 TYR  HN      3.08 

HN     55 TYR  QB      6.26 

HN     55 TYR  QD      7.64 

HN     55 TYR  QE      7.63 

HA     55 TYR  QD      7.64 

HB2    55 TYR  HN      4.54 

HB2    55 TYR  QD      7.64 

HB2    55 TYR  QE      7.63 

HB3    55 TYR  HN      4.54 

HB3    55 TYR  QD      7.64 

HB3    55 TYR  QE      7.63 

QB     55 TYR  HN      4.34 

QB     55 TYR  QD      7.51 

 55 TYR  

HN     55 TYR  HB2     4.07 

HN     55 TYR  HB3     4.07 

HN     55 TYR  QB      3.79 

HN     60 ILE  QD1     5.88 

HA     56 SER  HN      3.17 

HA     59 GLU- HB2     4.57 

HA     59 GLU- HB3     4.76 

HA     59 GLU- HG2     5.50 

HA     59 GLU- HG3     5.50 

HB2    56 SER  HN      4.38 

HB2    59 GLU- HG2     7.25 

HB2    59 GLU- HG3     7.25 

HB2    60 ILE  HN      5.50 

HB2    60 ILE  HB      5.50 

HB2    60 ILE  HG12    5.00 

HB2    60 ILE  HG13    5.00 

HB2    60 ILE  QD1     5.63 

HB3    56 SER  HN      4.38 

HB3    59 GLU- HG2     7.25 

HB3    59 GLU- HG3     7.25 

HB3    60 ILE  HN      5.50 

HB3    60 ILE  HB      5.50 

HB3    60 ILE  HG12    5.00 

HB3    60 ILE  HG13    5.00 

HB3    60 ILE  QD1     5.63 

QB     56 SER  HN      4.05 

QB     59 GLU- HB2     4.52 

QB     59 GLU- HB3     5.39 

QB     59 GLU- QG      6.19 

QB     60 ILE  HN      5.29 

QB     60 ILE  HB      5.18 

QB     60 ILE  QG1     4.08 

QB     60 ILE  QD1     4.98 

QD     56 SER  HN      7.64 

QD     59 GLU- HA      7.64 

QD     59 GLU- HB2     7.64 

QD     59 GLU- HB3     6.55 

QD     59 GLU- HG2     7.64 

QD     59 GLU- HG3     7.64 

QD     60 ILE  HN      7.64 

QD     60 ILE  HG12    7.64 

QD     60 ILE  HG13    7.64 

QD     60 ILE  QD1     8.39 

QD     63 ILE  QD1     8.33 

QE     56 SER  HN      7.63 

QE     59 GLU- HB3     7.63 

QE     63 ILE  QD1     7.42 

HE1    63 ILE  QD1     6.53   

 56 SER  

HN     56 SER  QB      3.92 

HN     59 GLU- HN      4.35 

HN     59 GLU- HA      5.38 

HN     59 GLU- HB2     3.55 

HN     59 GLU- HB3     4.11 

HN     59 GLU- HG2     5.50 

HN     59 GLU- HG3     5.50 

HN     60 ILE  HN      5.04 

HN     60 ILE  QG1     6.38 

HA     57 GLU- HN      3.27 

HA     57 GLU- HA      5.47 

HA     58 GLU- HN      5.19 

HA     60 ILE  QD1     6.53 

HB2    57 GLU- HN      4.04 

HB2    58 GLU- HN      5.50 

HB2    59 GLU- HN      5.50 

HB3    57 GLU- HN      4.04 

HB3    58 GLU- HN      5.50 

HB3    59 GLU- HN      5.50 

QB     57 GLU- HN      3.77 

QB     58 GLU- HN      4.85 

QB     59 GLU- HN      4.80 

 57 GLU- 

HN     57 GLU- QB      3.73 

HN     57 GLU- QG      4.55 

HN     58 GLU- HN      3.95 

HN     58 GLU- QB      6.38 

HN     59 GLU- HN      5.41 

HN     60 ILE  HN      5.50 

HN     60 ILE  QD1     6.53 

HN     89 ALA  QB      4.76 

HA     57 GLU- HG2     4.14 

HA     57 GLU- HG3     4.14 

HA     57 GLU- QG      3.86 

HA     60 ILE  HN      4.38 

HA     60 ILE  HB      3.89 

HA     60 ILE  QG2     6.12 

HA     60 ILE  QG1     6.38 

HA     60 ILE  QD1     4.92 

HA     61 LEU  HN      5.16 

HA     85 ALA  QB      5.78 

HA     89 ALA  QB      4.02 

HB2    58 GLU- HN      4.94 

HB2    85 ALA  QB      5.26 

HB2    89 ALA  QB      5.04 

HB3    58 GLU- HN      4.94 

HB3    85 ALA  QB      5.26 

HB3    89 ALA  QB      5.04 

QB     58 GLU- HN      4.51 

QB     60 ILE  QD1     7.41 

QB     85 ALA  QB      5.03 

QB     89 ALA  QB      4.57 

HG2    58 GLU- HN      5.50 

HG3    58 GLU- HN      5.50 

QG     58 GLU- HN      4.73 

QG     85 ALA  QB      5.86 

QG     86 ALA  HA      4.74 

QG     89 ALA  QB      5.30 

 58 GLU- 

HN     58 GLU- HB2     3.86 

HN     58 GLU- HB3     3.86 

HN     58 GLU- QB      3.57 

HN     58 GLU- HG2     5.50 

HN     58 GLU- HG3     5.50 

HN     58 GLU- QG      5.37 

HN     59 GLU- HN      3.73 

HN     59 GLU- HB2     5.50 

HN     59 GLU- QG      6.38 

HN     60 ILE  HN      5.47 

HA     60 ILE  HN      5.34 

HA     61 LEU  HN      4.35 

HA     61 LEU  HB2     4.26 

HA     61 LEU  QD2     5.41 

HA     62 ASP- HN      5.10 

HB2    59 GLU- HN      4.32 

HB3    59 GLU- HN      4.32 

QB     59 GLU- HN      4.12 

QG     59 GLU- HN      6.38 

 59 GLU- 

HN     59 GLU- HB2     3.55 

HN     59 GLU- HB3     3.95 

HN     59 GLU- HG2     4.42 

HN     59 GLU- HG3     4.42 

HN     59 GLU- QG      4.22 

HN     60 ILE  HN      3.61 

HN     60 ILE  HG12    5.50 

HN     60 ILE  HG13    5.50 

HN     61 LEU  HN      5.44 

HA     59 GLU- HG2     3.86 

HA     59 GLU- HG3     3.86 

HA     61 LEU  HN      5.50 

HA     62 ASP- HN      4.38 

HA     62 ASP- HB2     4.20 

HA     62 ASP- HB3     4.20 

HA     63 ILE  HN      5.34 

HB2    60 ILE  HN      3.98 

HB2    60 ILE  HG12    5.50 

HB2    60 ILE  HG13    5.50 

HB3    60 ILE  HN      4.35 

HB3    63 ILE  QD1     6.19 

HG2    60 ILE  HN      5.50 

HG3    60 ILE  HN      5.50 

 60 ILE  

HN     60 ILE  HB      3.30 

HN     60 ILE  HG12    4.23 

HN     60 ILE  HG13    4.23 

HN     60 ILE  QG1     3.76 

HN     60 ILE  QD1     4.98 

HN     61 LEU  HN      4.51 

HN     61 LEU  HA      5.25 

HN     61 LEU  HB3     5.34 

HN     62 ASP- HN      5.50 

HN     85 ALA  QB      5.88 

HA     60 ILE  HG12    2.83 

HA     60 ILE  HG13    2.83 

HA     60 ILE  QG1     2.57 

HA     63 ILE  HN      3.92 

HA     63 ILE  HB      5.50 

HA     63 ILE  QD1     3.99 

HA     64 ILE  HN      4.85 

HB     61 LEU  HN      3.67 

HB     61 LEU  HA      5.50 

HB     85 ALA  HA      4.97 

HB     85 ALA  QB      5.07 

QG2    61 LEU  HN      5.32 

QG2    61 LEU  HA      5.54 

QG2    63 ILE  HB      6.40 

QG2    63 ILE  QD1     7.56 

QG2    64 ILE  HN      6.22 

QG2    64 ILE  HB      6.53 

QG2    64 ILE  HG12    5.78 

QG2    64 ILE  QD1     5.85 

QG2    84 VAL  QG1     7.56 

QG2    85 ALA  HN      6.16 

QG2    85 ALA  HA      3.61 

QG2    85 ALA  QB      5.79 

QG2    88 LEU  HB2     4.57 

QG2    88 LEU  HB3     4.54 

QG2    88 LEU  QQD     8.16 

QG2    89 ALA  HN      6.53 

QG2    89 ALA  QB      7.56 

QG1    61 LEU  HN      6.38 

QG1    88 LEU  HB2     6.38 

QD1    61 LEU  HN      6.53 

QD1    85 ALA  HA      5.50 

QD1    88 LEU  HB2     4.51 

QD1    88 LEU  HB3     4.20 

QD1    88 LEU  QD1     7.56 

QD1    88 LEU  QD2     7.56 

QD1    89 ALA  HN      5.04 

QD1    89 ALA  HA      3.89 

QD1    89 ALA  QB      6.10 

 61 LEU  

HN     61 LEU  HB2     3.11 

HN     61 LEU  HB3     3.36 

HN     61 LEU  HG      5.19 

HN     61 LEU  QD1     5.47 

HN     61 LEU  QD2     5.38 

HN     62 ASP- HN      3.79 

HN     64 ILE  QD1     6.53 

HN     85 ALA  HA      5.50 

HA     61 LEU  HG      4.23 

HA     61 LEU  QD1     3.55 

HA     61 LEU  QD2     5.32 

HA     64 ILE  HN      4.04 

HA     64 ILE  HB      3.61 

HA     64 ILE  QG2     5.66 

HA     64 ILE  HG12    5.50 

HA     64 ILE  HG13    4.35 

HA     64 ILE  QD1     4.23 

HA     65 LEU  HN      5.38 

HA     81 ALA  QB      5.94 

HB2    61 LEU  QD1     3.61 

HB2    62 ASP- HN      3.95 

HB2    82 GLU- HA      5.50 

HB3    61 LEU  QD2     3.71 

HB3    62 ASP- HN      3.67 

HG     62 ASP- HN      5.47 

HG     65 LEU  HN      5.50 

HG     65 LEU  QQD     5.31 

QD1    62 ASP- HN      6.53 

QD1    64 ILE  HN      6.53 

QD1    64 ILE  HB      4.67 

QD1    64 ILE  QD1     6.90 

QD1    65 LEU  HN      5.57 

QD1    65 LEU  QQD     7.33 

QD1    81 ALA  HN      6.53 

QD1    81 ALA  HA      5.88 

QD1    81 ALA  QB      5.88 

QD1    82 GLU- HN      5.19 

QD1    82 GLU- HA      3.86 

QD1    82 GLU- HB2     6.37 

QD1    82 GLU- HB3     5.63 

QD1    82 GLU- HG2     4.57 

QD1    82 GLU- HG3     4.70 

QD1    85 ALA  HN      6.31 

QD2    62 ASP- HN      6.03 

QD2    82 GLU- HA      5.10 

QD2    82 GLU- HB2     6.47 

QD2    82 GLU- HB3     5.75 

QD2    82 GLU- HG2     4.17 

QD2    82 GLU- HG3     4.85 

 62 ASP- 

HN     62 ASP- HB2     3.52 

HN     62 ASP- HB3     3.52 

HN     62 ASP- QB      3.31 

HN     63 ILE  HN      3.70 

HN     64 ILE  HN      5.31 

HN     65 LEU  HN      5.50 

HA     65 LEU  HN      4.26 

HA     65 LEU  QB      4.77 

HA     66 ASN  HN      4.35 

HA     66 ASN  HD21    5.50 

HA     66 ASN  HD22    5.50 

HA     66 ASN  QD2     5.00 

HB2    63 ILE  HN      4.17 

HB2    66 ASN  HD21    5.50 

HB2    66 ASN  HD22    5.50 

HB3    63 ILE  HN      4.17 

HB3    66 ASN  HD21    5.50 

HB3    66 ASN  HD22    5.50 

QB     63 ILE  HN      3.97 

QB     63 ILE  HA      6.38 

QB     63 ILE  HB      6.38 

 63 ILE  

HN     63 ILE  HB      2.96 

HN     63 ILE  QG1     5.30 

HN     63 ILE  QD1     5.01 

HN     64 ILE  HN      3.73 

HN     64 ILE  HB      5.25 

HN     65 LEU  HN      5.13 

HN     66 ASN  HN      5.50 

HA     63 ILE  QG1     3.92 

HA     67 GLY  HN      4.17 

HA     68 GLN  HB2     5.50 

HA     68 GLN  HB3     5.50 

HB     63 ILE  QG1     2.65 

HB     63 ILE  QD1     3.46 

HB     64 ILE  HN      3.70 

HB     68 GLN  HB2     5.50 

HB     68 GLN  HB3     5.50 

HB     71 MET  QE      6.50 

QG2    71 MET  QE      6.50 

QG1    68 GLN  QB      4.92 

QD1    64 ILE  HN      6.28 

QD1    68 GLN  HE21    6.00 

QD1    68 GLN  HE22    5.32 

 64 ILE  

HN     64 ILE  HB      2.80 

HN     64 ILE  HG12    3.98 

HN     64 ILE  HG13    3.02 

HN     64 ILE  QD1     4.85 

HN     65 LEU  HN      3.61 

HN     65 LEU  HG      5.50 

HN     66 ASN  HN      5.34 

HN     67 GLY  HN      5.50 

HN     71 MET  QE      6.50 

HA     64 ILE  HG12    3.55 

HA     71 MET  QE      3.00 

HB     64 ILE  QD1     3.77 

HB     65 LEU  HN      3.42 

HB     81 ALA  QB      4.67 

QG2    64 ILE  HG12    3.80 

QG2    65 LEU  HN      5.10 

QG2    65 LEU  HA      5.29 

QG2    71 MET  QE      6.50 

QG2    75 ILE  HN      6.03 

QG2    76 ALA  HN      4.33 

QG2    81 ALA  HA      4.42 

QG2    81 ALA  QB      5.60 

HG12   65 LEU  HN      5.50 

HG12   71 MET  QE      6.50 

HG12   81 ALA  HA      5.50 

HG12   81 ALA  QB      6.53 

HG12   84 VAL  QG1     5.94 

HG13   71 MET  QE      6.50 

QD1    65 LEU  HN      6.25 

QD1    76 ALA  QB      6.81 

QD1    81 ALA  HA      4.64 

QD1    81 ALA  QB      6.59 

QD1    84 VAL  HN      6.16 

QD1    85 ALA  HN      5.01 

QD1    85 ALA  HA      4.98 

 65 LEU  

HN     65 LEU  HB2     3.83 

HN     65 LEU  HB3     3.83 

HN     65 LEU  QB      3.54 

HN     65 LEU  HG      3.11 

HN     65 LEU  QQD     5.87 

HN     66 ASN  HN      3.61 

HN     67 GLY  HN      5.00 

HN     81 ALA  QB      6.31 

HA     74 GLY  HN      3.86 

HA     74 GLY  HA1     5.34 

HA     75 ILE  HN      5.50 

HB2    66 ASN  HN      3.92 

HB2    66 ASN  HD21    7.23 

HB2    66 ASN  HD22    7.23 

HB3    66 ASN  HN      3.92 

HB3    66 ASN  HD21    7.23 

HB3    66 ASN  HD22    7.23 

QB     66 ASN  HN      3.65 

QB     66 ASN  QD2     5.85 

QB     67 GLY  HN      6.19 

HG     66 ASN  HN      5.50 

HG     81 ALA  QB      4.98 

QQD    66 ASN  HN      7.07 

QQD    66 ASN  QD2     8.81 

QQD    76 ALA  HN      8.10 

QQD    77 LYS+ HA      5.46 

QQD    78 GLY  HN      5.90 

QQD    78 GLY  QA      8.98 

QQD    81 ALA  HN      8.10 

QQD    81 ALA  HA      8.10 

QQD    81 ALA  QB      7.20 

 66 ASN  

HN     66 ASN  HB2     3.45 

HN     66 ASN  HB3     3.95 

HN     66 ASN  HD21    5.50 

HN     66 ASN  HD22    5.50 

HN     66 ASN  QD2     5.29 

HN     67 GLY  HN      3.14 

HN     67 GLY  HA1     4.85 

HN     67 GLY  HA2     5.25 

HN     73 GLY  HA1     5.50 

HN     73 GLY  HA2     5.50 

HN     74 GLY  HN      5.50 

HA     66 ASN  HD21    5.50 

HA     66 ASN  HD22    5.50 

HA     67 GLY  HA1     5.50 

HA     67 GLY  HA2     5.50 

HA     73 GLY  QA      5.98 

HA     74 GLY  HN      4.85 

HB2    67 GLY  HN      4.45 

HB3    67 GLY  HN      4.85 

 67 GLY  

HN     68 GLN  HN      4.94 

HN     73 GLY  HN      5.50 

HN     73 GLY  HA1     4.38 

HN     73 GLY  HA2     4.38 

HN     73 GLY  QA      4.20 

HN     74 GLY  HN      5.22 

HA1    71 MET  QB      6.10   

HA1    71 MET  QG      6.38 

HA1    71 MET  QE      6.50 

HA1    73 GLY  HN      4.82 

HA1    73 GLY  HA1     4.29 

HA1    73 GLY  HA2     4.29 

HA1    73 GLY  QA      4.06 

HA2    68 GLN  HA      5.47 

HA2    71 MET  QB      5.95   

HA2    71 MET  QE      6.50 

HA2    72 PRO  HA      4.91 

HA2    73 GLY  HN      4.20 

HA2    73 GLY  HA1     3.86 

HA2    73 GLY  HA2     3.86 

HA2    73 GLY  QA      3.44 

HA2    75 ILE  HB      5.50 

 68 GLN  

HN     69 GLY  HN      5.13 

HN     71 MET  HN      4.85 

HA     68 GLN  QG      3.93 

HA     69 GLY  HN      2.96 

HA     69 GLY  HA1     5.04 

HA     69 GLY  HA2     5.50 

HB2    68 GLN  HE21    5.50 

HB2    69 GLY  HN      5.50 

HB3    68 GLN  HE21    5.50 

HB3    69 GLY  HN      5.50 

QB     71 MET  QB      7.25   

HG2    69 GLY  HN      4.91 

HG2    69 GLY  HA1     5.50 

HG2    69 GLY  HA2     5.50 

HG3    69 GLY  HN      4.91 

HG3    69 GLY  HA1     5.50 

HG3    69 GLY  HA2     5.50 

QG     69 GLY  HN      4.60 

 69 GLY  

HN     70 GLY  HN      4.69 

HA1    70 GLY  HN      3.61 

HA2    70 GLY  HN      3.08 

HA2    71 MET  HN      4.94 

 70 GLY  

HN     71 MET  HN      4.14 

 71 MET  

HA     71 MET  QG      3.61 

HA     71 MET  QE      6.50 

QG     72 PRO  QD      4.75 

QG     75 ILE  QD1     7.38 

QE     72 PRO  HD2     6.50 

QE     72 PRO  HD3     6.50 

QE     75 ILE  HB      6.50 

QE     75 ILE  QD1     6.50 

 72 PRO  

HB2    73 GLY  HN      3.92 

HB3    73 GLY  HN      3.92 

QB     75 ILE  HN      6.38 

QB     75 ILE  QG1     7.25 

QB     75 ILE  QD1     6.88 

QG     75 ILE  HN      6.38 

QG     75 ILE  QG1     7.25 

QG     75 ILE  QD1     5.21 

QD     75 ILE  QD1     5.08 

 73 GLY  

HN     74 GLY  HN      4.66 

HA1    74 GLY  HN      3.58 

HA2    74 GLY  HN      3.58 

QA     75 ILE  HN      5.82 

 74 GLY  

HN     75 ILE  HN      3.98 

HN     76 ALA  HN      5.00 

HA1    76 ALA  HN      4.85 

HA1    77 LYS+ QE      6.38 

HA2    75 ILE  QG1     6.38 

HA2    76 ALA  HN      5.50 

HA2    77 LYS+ QE      6.38 

 75 ILE  

HN     75 ILE  HB      3.33 

HN     75 ILE  HG12    4.23 

HN     75 ILE  HG13    4.23 

HN     75 ILE  QG1     3.77 

HN     75 ILE  QD1     5.78 

HN     76 ALA  HN      3.48 

HA     75 ILE  HG12    3.98 

HA     75 ILE  HG13    3.98 

HA     75 ILE  QG1     3.54 

HB     76 ALA  HN      3.92 

QG2    76 ALA  HN      5.44 

QG2    76 ALA  HA      6.12 

QG1    76 ALA  HN      6.19 

 76 ALA  

HN     77 LYS+ HN      4.88 

HN     77 LYS+ HA      5.50 

HN     77 LYS+ QG      6.38 

HA     77 LYS+ HN      2.96 

QB     77 LYS+ HN      4.05 

QB     77 LYS+ HA      6.12 

QB     80 GLU- HN      6.53 

QB     80 GLU- HB2     6.53 

QB     80 GLU- HB3     4.85 

QB     80 GLU- QG      5.33 

QB     81 ALA  HN      5.26 

QB     81 ALA  HA      4.17 

QB     81 ALA  QB      6.01 

 77 LYS+ 

HN     77 LYS+ HG2     5.50 

HN     77 LYS+ HG3     5.50 

HN     77 LYS+ QG      5.22 

HN     77 LYS+ QD      6.38 

HN     78 GLY  HN      5.50 

HN     80 GLU- HB2     5.50 

HN     80 GLU- HB3     4.32 

HN     80 GLU- QG      6.38 

HN     81 ALA  HN      4.54 

HN     81 ALA  QB      5.38 

HA     77 LYS+ HD2     5.50 

HA     77 LYS+ HD3     5.50 

HA     77 LYS+ QE      6.38 

HA     78 GLY  HN      3.27 

HA     78 GLY  HA1     5.50 

HA     78 GLY  HA2     5.50 

HA     81 ALA  HN      5.07 

HA     81 ALA  QB      3.99 

HB2    77 LYS+ HE2     7.25 

HB2    77 LYS+ HE3     7.25 

HB2    78 GLY  HN      4.04 

HB2    78 GLY  HA1     7.25 

HB2    78 GLY  HA2     7.25 

HB3    77 LYS+ HE2     7.25 

HB3    77 LYS+ HE3     7.25 

HB3    78 GLY  HN      4.04 

HB3    78 GLY  HA1     7.25 

HB3    78 GLY  HA2     7.25 

QB     77 LYS+ QE      6.32 

QB     78 GLY  HN      3.69 

QB     78 GLY  QA      6.32 

HG2    78 GLY  HN      5.50 

HG3    78 GLY  HN      5.50 

QD     78 GLY  HN      6.38 

 78 GLY  

HN     81 ALA  HN      5.50 

HN     81 ALA  QB      5.19 

HA1    80 GLU- HN      5.50 

HA1    81 ALA  HN      5.50 

HA2    80 GLU- HN      5.50 

HA2    81 ALA  HN      5.50 

 79 ALA  

HN     80 GLU- HN      4.17 

HN     81 ALA  HN      5.50 

HN     82 GLU- HN      5.50 

HA     81 ALA  HN      5.50 

HA     82 GLU- HN      4.11 

HA     82 GLU- HB2     3.52 

HA     82 GLU- HB3     3.73 

HA     82 GLU- HG2     5.50 

HA     82 GLU- HG3     5.34 

QB     80 GLU- HN      4.42 

QB     80 GLU- HB2     6.00 

QB     81 ALA  HN      6.53 

 80 GLU- 

HN     80 GLU- HB2     3.83 

HN     80 GLU- HB3     3.45 

HN     80 GLU- HG2     5.50 

HN     80 GLU- HG3     5.50 

HN     80 GLU- QG      4.87 

HN     81 ALA  HN      3.42 

HN     81 ALA  QB      6.03 

HN     82 GLU- HN      5.50 

HA     80 GLU- HG2     4.17 

HA     80 GLU- HG3     4.17 

HA     80 GLU- QG      3.98 

HA     82 GLU- HN      5.50 

HA     83 ALA  HN      4.79 

HA     83 ALA  QB      4.64 

HA     84 VAL  HN      5.34 

HB2    80 GLU- QG      2.74 

HB2    81 ALA  HN      4.76 

HB3    80 GLU- QG      2.74 

HB3    81 ALA  HN      3.76 

HB3    81 ALA  HA      5.50 

HG2    81 ALA  HN      5.50 

HG2    84 VAL  QG2     5.69 

HG3    81 ALA  HN      5.50 

HG3    84 VAL  QG2     5.69 

QG     81 ALA  HN      5.11 

QG     84 VAL  QG2     5.51 

 81 ALA  

HN     82 GLU- HN      3.55 

HN     83 ALA  HN      5.50 

HA     84 VAL  HN      4.72 

HA     84 VAL  HB      3.83 

HA     84 VAL  QG1     6.53 

QB     82 GLU- HN      4.08 

QB     82 GLU- HA      6.47 

QB     82 GLU- HG2     6.53 

QB     82 GLU- HG3     5.72 

QB     84 VAL  HN      6.53 

 82 GLU- 

HN     82 GLU- HB2     3.58 

HN     82 GLU- HB3     3.73 

HN     82 GLU- HG2     4.01 

HN     82 GLU- HG3     3.42 

HN     83 ALA  HN      4.11 

HA     82 GLU- HG2     3.73 

HA     82 GLU- HG3     4.14 

HA     85 ALA  HN      4.82 

HB2    83 ALA  HN      4.11 

HB3    83 ALA  HN      4.35 

HG3    83 ALA  HN      5.50 

 83 ALA  

HN     84 VAL  HN      5.50 

HA     86 ALA  HN      4.48 

HA     86 ALA  QB      4.36 

QB     84 VAL  QG2     7.15 

 84 VAL  

HN     84 VAL  HB      3.33 

HN     84 VAL  QG2     3.95 

HN     85 ALA  HN      3.83 

HA     84 VAL  QG2     3.77 

HA     87 TRP  HN      4.20 

HA     87 TRP  HE3     5.50 

HA     88 LEU  HN      4.54 

HB     85 ALA  HN      3.55 

QG1    85 ALA  HN      5.50 

QG1    85 ALA  HA      5.63 

QG1    87 TRP  HE3     5.54 

QG1    87 TRP  HZ3     6.53 

QG1    88 LEU  HN      6.25 

QG1    88 LEU  HB2     5.94 

QG1    88 LEU  QQD     9.13 

QG2    85 ALA  HN      5.91 

 85 ALA  

HN     86 ALA  HN      3.86 

HN     87 TRP  HN      5.50 

HA     87 TRP  HN      5.50 

HA     88 LEU  HN      4.60 

HA     88 LEU  HB2     4.29 

HA     88 LEU  HB3     4.69 

HA     88 LEU  QQD     7.38 

HA     89 ALA  HN      5.16 

QB     86 ALA  HN      4.30 

 86 ALA  

HN     86 ALA  QB      3.61 

HN     87 TRP  HN      5.50 

HN     87 TRP  HB2     5.50 

HN     87 TRP  HB3     5.50 

HN     88 LEU  HN      5.31 

HA     89 ALA  HN      4.60 

QB     87 TRP  HN      4.26 

QB     87 TRP  HB2     6.28 

QB     87 TRP  HB3     6.28 

QB     87 TRP  QB      6.14 

 87 TRP  

HN     87 TRP  HB2     3.52 

HN     87 TRP  HB3     3.52 

HN     87 TRP  HD1     5.50 

HN     87 TRP  HE3     5.50 

HN     88 LEU  HN      3.73 

HN     89 ALA  HN      5.50 

HA     87 TRP  HD1     4.54 

HA     87 TRP  HE3     5.50 

HA     87 TRP  HE1     5.50 

HA     89 ALA  HN      5.50 

HB2    88 LEU  HN      3.98 

HB3    88 LEU  HN      3.98 

QB     87 TRP  HZ3     5.92 

QB     88 LEU  HA      6.38 

HD1    88 LEU  HN      5.50 

HE3    88 LEU  HN      4.69 

HE3    88 LEU  HA      4.97 

HE3    88 LEU  HB2     5.04 

HE3    88 LEU  HB3     5.50 

HE3    88 LEU  HG      3.76 

HE3    88 LEU  QD1     5.60 

HE3    88 LEU  QD2     5.60 

HE3    88 LEU  QQD     5.00 

HE3    91 LYS+ QD      6.38 

HE1    91 LYS+ QG      6.38 

HE1    91 LYS+ QD      6.38 

HZ3    88 LEU  HA      5.50 

HZ3    88 LEU  QD1     5.13 

HZ3    88 LEU  QD2     5.13 

HZ3    88 LEU  QQD     4.63 

HZ3    91 LYS+ QD      6.38 

HZ3    91 LYS+ QE      6.38 

HZ2    91 LYS+ QD      6.38 

HZ2    91 LYS+ QE      6.38 

HH2    88 LEU  QD1     6.53 

HH2    88 LEU  QD2     6.53 

HH2    91 LYS+ QD      6.38 

HH2    91 LYS+ QE      6.19 

 88 LEU  

HN     88 LEU  HB2     3.42 

HN     88 LEU  HB3     3.89 

HN     88 LEU  HG      4.17 

HN     88 LEU  QD1     6.12 

HN     88 LEU  QD2     6.12 

HN     89 ALA  HN      3.76 

HN     89 ALA  QB      5.97 

HN     90 GLU- HN      5.50 

HA     88 LEU  QD1     4.73 

HA     88 LEU  QD2     4.73 

HA     88 LEU  QQD     4.14 

HA     90 GLU- HN      5.19 

HA     91 LYS+ HN      4.48 

HA     91 LYS+ HB2     4.82 

HA     91 LYS+ HB3     4.82 

HA     91 LYS+ QB      4.66 

HA     91 LYS+ HG2     4.35 

HA     91 LYS+ HG3     4.35 

HA     91 LYS+ QG      4.09 

HA     91 LYS+ QD      6.38 

HA     91 LYS+ QE      6.38 

HB2    89 ALA  HN      4.26 

HB3    89 ALA  HN      4.38 

QD1    91 LYS+ HN      6.53 

QD1    91 LYS+ HB2     6.53 

QD1    91 LYS+ HB3     6.53 

QD2    91 LYS+ HN      6.53 

QD2    91 LYS+ HB2     6.53 

QD2    91 LYS+ HB3     6.53 

QQD    89 ALA  HN      8.10 

QQD    91 LYS+ QB      6.24 

QQD    91 LYS+ QG      7.58 

QQD    91 LYS+ QD      8.79 

QQD    91 LYS+ QE      8.98 

 89 ALA  

HN     90 GLU- HN      4.01 

HN     91 LYS+ HN      5.50 

HA     91 LYS+ HN      5.28 

QB     90 GLU- HA      4.98 

QB     90 GLU- QG      6.82 

QB     91 LYS+ HN      6.53 

 90 GLU- 

HN     90 GLU- HB2     4.14 

HN     90 GLU- HB3     4.14 

HN     90 GLU- QB      3.74 

HN     90 GLU- HG2     5.07 

HN     90 GLU- HG3     5.07 

HN     90 GLU- QG      4.93 

HN     91 LYS+ HN      3.58 

HA     92 LYS+ QE      5.20 

HB2    91 LYS+ HN      5.38 

HB3    91 LYS+ HN      5.38 

 91 LYS+ 

HN     91 LYS+ HB2     3.79 

HN     91 LYS+ HB3     3.79 

HN     91 LYS+ QB      3.61 

HN     91 LYS+ HG2     4.60 

HN     91 LYS+ HG3     4.60 

HN     91 LYS+ QG      4.44 

HN     91 LYS+ QD      6.38 

HA     91 LYS+ QG      3.92 

HA     91 LYS+ QD      6.38 

HB2    92 LYS+ HN      5.50 

HB3    92 LYS+ HN      5.50 

QB     92 LYS+ HN      5.07 

 92 LYS+ 

HN     92 LYS+ QB      3.92 

HN     92 LYS+ HG2     4.60 

HN     92 LYS+ HG3     4.60 

HA     92 LYS+ HG2     3.98 

HA     92 LYS+ HG3     3.98 

HB2    92 LYS+ HE2     7.25 

HB2    92 LYS+ HE3     7.25 

HB3    92 LYS+ HE2     7.25 

HB3    92 LYS+ HE3     7.25 

QB     92 LYS+ QE      5.51 



1D NOE

36 HEM

HD2    36 HEM  HA      5.50    

HD2    36 HEM  HB2     5.50    

HD2    36 HEM  HB3     5.50    

HD2    35 CYSS HB2     5.50    

HD2    32 CYSS HB3     3.00    

HD2    48 ILE  QD1     6.50    

HE1    36 HEM  HAP61   5.50    

HE1    36 HEM  HBP73   5.50    

HE1    36 HEM  HGM     5.50    

HE1    45 ALA  QB      6.50    

HE1    46 PRO  HD3     5.50    

HE1    48 ILE  QG2     6.50    

HE1    48 ILE  QD1     6.50    

71 MET  

HB3    71 MET  HA      5.50   

HB3    71 MET  HB2     3.00   

HB3    71 MET  HG2     5.50  

HB3    68 GLN  HB3     5.50  

HB3    67 GLY  HA1     5.50  

HB3    36 HEM  HBP63   5.50    

HB3    36 HEM  HBP64   5.50

HB3    36 HEM  QM5     6.50    

HG3    71 MET  HA      3.00   

HG3    71 MET  HB3     5.50   

HG3    71 MET  HG2     3.00   

HG3    67 GLY  HA1     5.50

HG3    72 PRO  HD2     5.50

HG3    72 PRO  HD3     3.00

HG3    75 ILE  QD1     6.50

HG3    36 HEM  QM5     6.50

QE     71 MET  HA      6.50 

QE     71 MET  HB3     6.50 

QE     63 ILE  HB      6.50 

QE     63 ILE  QG2     6.50 

QE     64 ILE  HN      6.50 

QE     64 ILE  HA      3.00 

QE     64 ILE  HG12    6.50 

QE     64 ILE  HG13    6.50 

QE     64 ILE  QG2     6.50 

QE     67 GLY  HA1     6.50 

QE     67 GLY  HA2     6.50 

QE     72 PRO  HD2     6.50 

QE     72 PRO  HD3     6.50 

QE     75 ILE  HB      6.50 

QE     75 ILE  QD1     6.50

QE     36 HEM  QM1     6.50   





Dihedral angle constraints used in solution structure calculations.





Residue #

Dihedral angle

Range

23

PHI

-145.0

-75.0

47

PHI

-145.0

-75.0

55

PHI

-145.0

-75.0

56

PHI

-145.0

-75.0

76

PHI

-145.0

-75.0

77

PHI

-145.0

-75.0

91

PHI

-145.0

-75.0

23

PSI

100.0

180.0

47

PSI

100.0

180.0

55

PSI

100.0

180.0

56

PSI

100.0

180.0

76

PSI

100.0

180.0

77

PSI

100.0

180.0

91

PSI

100.0

180.0

24

PHI

-105.0

-35.0

25

PHI

-105.0

-35.0

26

PHI

-105.0

-35.0

27

PHI

-105.0

-35.0

28

PHI

-105.0

-35.0

39

PHI

-105.0

-35.0

44

PHI

-105.0

-35.0

48

PHI

-105.0

-35.0

49

PHI

-105.0

-35.0

51

PHI

-105.0

-35.0

53

PHI

-105.0

-35.0

54

PHI

-105.0

-35.0

57

PHI

-105.0

-35.0

58

PHI

-105.0

-35.0

59

PHI

-105.0

-35.0

60

PHI

-105.0

-35.0

61

PHI

-105.0

-35.0

62

PHI

-105.0

-35.0

63

PHI

-105.0

-35.0

65

PHI

-105.0

-35.0

75

PHI

-105.0

-35.0

79

PHI

-105.0

-35.0

80

PHI

-105.0

-35.0

81

PHI

-105.0

-35.0

82

PHI

-105.0

-35.0

83

PHI

-105.0

-35.0

84

PHI

-105.0

-35.0

85

PHI

-105.0

-35.0

87

PHI

-105.0

-35.0

88

PHI

-105.0

-35.0

89

PHI

-105.0

-35.0

24

PSI

-70.0

0.0

25

PSI

-70.0

0.0

26

PSI

-70.0

0.0

27

PSI

-70.0

0.0

28

PSI

-70.0

0.0

39

PSI

-70.0

0.0

44

PSI

-70.0

0.0

48

PSI

-70.0

0.0

49

PSI

-70.0

0.0

51

PSI

-70.0

0.0

53

PSI

-70.0

0.0

54

PSI

-70.0

0.0

57

PSI

-70.0

0.0

58

PSI

-70.0

0.0

59

PSI

-70.0

0.0

60

PSI

-70.0

0.0

61

PSI

-70.0

0.0

62

PSI

-70.0

0.0

63

PSI

-70.0

0.0

65

PSI

-70.0

0.0

75

PSI

-70.0

0.0

79

PSI

-70.0

0.0

80

PSI

-70.0

0.0

81

PSI

-70.0

0.0

82

PSI

-70.0

0.0

83

PSI

-70.0

0.0

84

PSI

-70.0

0.0

85

PSI

-70.0

0.0

87

PSI

-70.0

0.0

88

PSI

-70.0

0.0

89

PSI

-70.0

0.0





Pseudocontact shift constraints used for solution structure calculations.



Residue #

Atom name

PCS (ppm)

Tolerance

23

HN

-0.15

0.1

24

HN

-0.21

0.1

25

HN

-0.18

0.1

26

HN

-0.33

0.3

27

HN

-0.13

0.3

29

HN

-0.23

0.3

30

HN

-0.16

0.1

31

HN

-0.37

0.3

33

HN

0.00

0.3

37

HN

1.51

0.3

39

HN

0.65

0.1

40

HN

1.2

0.1

41

HN

0.96

0.1

42

HN

0.97

0.3

43

HN

1.27

0.1

45

HN

1.07

0.3

47

HN

0.59

0.3

48

HN

1.07

0.3

49

HN

0.25

0.3

50

HN

-0.28

0.1

51

HN

-0.36

0.1

52

HN

-0.32

0.1

53

HN

-0.32

0.1

54

HN

-0.31

0.1

55

HN

-0.37

0.1

56

HN

-0.11

0.1

57

HN

-0.16

0.1

58

HN

-0.07

0.1

59

HN

0.04

0.1

60

HN

-0.13

0.1

61

HN

0.05

0.1

62

HN

0.00

0.3

63

HN

0.30

0.3

64

HN

1.11

0.1

66

HN

1.60

0.1

67

HN

1.60

0.3

68

HN

2.23

0.1

69

HN

0.00

0.3

70

HN

-0.70

0.1

71

HN

-0.56

0.1

73

HN

1.17

0.3

74

HN

1.31

0.1

75

HN

0.54

0.3

76

HN

-0.25

0.1

77

HN

-0.13

0.1

78

HN

-0.05

0.1

80

HN

0.11

0.3

81

HN

-0.25

0.1

82

HN

-0.12

0.1

83

HN

-0.27

0.1

84

HN

-0.13

0.3

85

HN

-0.64

0.1

86

HN

-0.43

0.1

87

HN

-0.42

0.1

89

HN

-0.33

0.3

90

HN

-0.37

0.3

91

HN

-0.30

0.1

92

HN

-0.08

0.1

87

HE1

-.013

0.1





















  Entry H atom name         Submitted Coord H atom name
    1   1H    VAL  22          H1        VAL  22  11.823   0.567  -9.536
    2   2H    VAL  22          H2        VAL  22  11.498   0.181  -7.983
    3   3H    VAL  22          H3        VAL  22  12.597  -0.730  -8.842
    4    HA   VAL  22           HA       VAL  22  10.860  -1.487 -10.287
    5    HB   VAL  22           HB       VAL  22  10.452  -1.778  -7.287
    6   1HG1  VAL  22          1HG1      VAL  22   8.728  -3.072  -9.439
    7   2HG1  VAL  22          2HG1      VAL  22   8.846  -3.623  -7.762
    8   3HG1  VAL  22          3HG1      VAL  22   8.201  -2.016  -8.103
    9   1HG2  VAL  22          1HG2      VAL  22  11.201  -4.072  -7.718
   10   2HG2  VAL  22          2HG2      VAL  22  11.220  -3.774  -9.465
   11   3HG2  VAL  22          3HG2      VAL  22  12.378  -2.941  -8.405
   12    H    ASP  23           H        ASP  23   8.752  -1.237 -11.093
   13    HA   ASP  23           HA       ASP  23   7.732   1.399 -10.940
   14   1HB   ASP  23          HB2       ASP  23   6.770  -1.176 -12.233
   15   2HB   ASP  23          HB3       ASP  23   5.937   0.379 -12.414
   16    H    ALA  24           H        ALA  24   7.110   1.863  -8.878
   17    HA   ALA  24           HA       ALA  24   5.626   0.593  -6.998
   18   1HB   ALA  24          HB1       ALA  24   5.318   3.481  -7.946
   19   2HB   ALA  24          HB2       ALA  24   4.727   2.842  -6.404
   20   3HB   ALA  24          HB3       ALA  24   6.472   2.881  -6.740
   21    H    GLU  25           H        GLU  25   4.221   2.414  -9.756
   22    HA   GLU  25           HA       GLU  25   1.543   1.933  -9.031
   23   1HB   GLU  25          HB2       GLU  25   1.905   2.310 -11.926
   24   2HB   GLU  25          HB3       GLU  25   1.020   3.243 -10.735
   25   1HG   GLU  25          HG2       GLU  25   3.346   4.196 -10.016
   26   2HG   GLU  25          HG3       GLU  25   3.926   3.511 -11.551
   27    H    ALA  26           H        ALA  26   3.716   0.169 -11.278
   28    HA   ALA  26           HA       ALA  26   1.803  -1.711 -12.231
   29   1HB   ALA  26          HB1       ALA  26   4.785  -2.147 -11.845
   30   2HB   ALA  26          HB2       ALA  26   3.706  -3.039 -12.925
   31   3HB   ALA  26          HB3       ALA  26   4.054  -1.327 -13.248
   32    H    VAL  27           H        VAL  27   4.091  -1.834  -9.460
   33    HA   VAL  27           HA       VAL  27   3.336  -4.415  -8.501
   34    HB   VAL  27           HB       VAL  27   4.331  -1.898  -7.064
   35   1HG1  VAL  27          1HG1      VAL  27   4.818  -3.272  -5.120
   36   2HG1  VAL  27          2HG1      VAL  27   3.094  -3.378  -5.429
   37   3HG1  VAL  27          3HG1      VAL  27   4.158  -4.701  -5.939
   38   1HG2  VAL  27          1HG2      VAL  27   6.460  -3.072  -7.001
   39   2HG2  VAL  27          2HG2      VAL  27   5.746  -4.498  -7.789
   40   3HG2  VAL  27          3HG2      VAL  27   5.911  -2.979  -8.683
   41    H    VAL  28           H        VAL  28   2.077  -1.174  -7.573
   42    HA   VAL  28           HA       VAL  28   0.143  -2.074  -5.769
   43    HB   VAL  28           HB       VAL  28   0.422   0.357  -7.542
   44   1HG1  VAL  28          1HG1      VAL  28  -1.346   1.506  -6.373
   45   2HG1  VAL  28          2HG1      VAL  28  -2.026   0.113  -7.201
   46   3HG1  VAL  28          3HG1      VAL  28  -1.749   0.063  -5.444
   47   1HG2  VAL  28          1HG2      VAL  28   1.816  -0.315  -5.404
   48   2HG2  VAL  28          2HG2      VAL  28   1.300   1.348  -5.608
   49   3HG2  VAL  28          3HG2      VAL  28   0.411   0.268  -4.515
   50    H    GLN  29           H        GLN  29  -0.180  -1.510  -9.229
   51    HA   GLN  29           HA       GLN  29  -2.827  -2.309  -9.641
   52   1HB   GLN  29          HB2       GLN  29  -0.394  -2.379 -11.409
   53   2HB   GLN  29          HB3       GLN  29  -1.992  -2.864 -11.966
   54   1HG   GLN  29          HG2       GLN  29  -1.460  -0.126 -10.698
   55   2HG   GLN  29          HG3       GLN  29  -1.272  -0.442 -12.421
   56   1HE2  GLN  29          1HE2      GLN  29  -3.558   0.233  -9.869
   57   2HE2  GLN  29          2HE2      GLN  29  -4.976   0.208 -10.883
   58    H    GLN  30           H        GLN  30  -0.072  -4.364  -8.825
   59    HA   GLN  30           HA       GLN  30  -1.944  -6.620  -8.960
   60   1HB   GLN  30          HB2       GLN  30   0.567  -6.345 -10.573
   61   2HB   GLN  30          HB3       GLN  30   0.433  -7.881  -9.722
   62   1HG   GLN  30          HG2       GLN  30  -2.007  -7.945 -10.572
   63   2HG   GLN  30          HG3       GLN  30  -1.464  -6.695 -11.712
   64   1HE2  GLN  30          1HE2      GLN  30  -0.637  -9.957 -10.388
   65   2HE2  GLN  30          2HE2      GLN  30  -0.058 -10.616 -11.910
   66    H    LYS  31           H        LYS  31  -1.406  -5.177  -6.743
   67    HA   LYS  31           HA       LYS  31  -0.998  -7.497  -5.072
   68   1HB   LYS  31          HB2       LYS  31   1.167  -5.427  -5.208
   69   2HB   LYS  31          HB3       LYS  31   0.700  -5.971  -3.609
   70   1HG   LYS  31          HG2       LYS  31   1.930  -7.816  -3.760
   71   2HG   LYS  31          HG3       LYS  31   1.052  -8.336  -5.194
   72   1HD   LYS  31          HD2       LYS  31   2.533  -6.742  -6.540
   73   2HD   LYS  31          HD3       LYS  31   3.521  -6.554  -5.080
   74   1HE   LYS  31          HE2       LYS  31   2.921  -9.316  -6.202
   75   2HE   LYS  31          HE3       LYS  31   4.153  -8.301  -6.944
   76   1HZ   LYS  31          HZ1       LYS  31   4.242  -8.980  -4.070
   77   2HZ   LYS  31          HZ2       LYS  31   5.058  -9.772  -5.274
   78   3HZ   LYS  31          HZ3       LYS  31   5.388  -8.215  -4.988
   79    H    CYS  32           H        CYS  32  -1.410  -3.909  -5.214
   80    HA   CYS  32           HA       CYS  32  -2.661  -4.042  -2.542
   81   1HB   CYS  32          HB2       CYS  32  -2.271  -1.595  -4.209
   82   2HB   CYS  32          HB3       CYS  32  -2.470  -1.727  -2.460
   83    H    ILE  33           H        ILE  33  -3.472  -3.000  -5.833
   84    HA   ILE  33           HA       ILE  33  -6.071  -2.157  -5.206
   85    HB   ILE  33           HB       ILE  33  -6.556  -2.247  -7.550
   86   1HG1  ILE  33          2HG1      ILE  33  -4.754  -2.929  -9.170
   87   2HG1  ILE  33          3HG1      ILE  33  -4.116  -3.992  -7.893
   88   1HG2  ILE  33          1HG2      ILE  33  -3.878  -1.247  -7.970
   89   2HG2  ILE  33          2HG2      ILE  33  -5.367  -0.356  -7.661
   90   3HG2  ILE  33          3HG2      ILE  33  -4.361  -0.877  -6.319
   91   1HD1  ILE  33          1HD1      ILE  33  -6.906  -4.002  -9.161
   92   2HD1  ILE  33          2HD1      ILE  33  -5.557  -5.051  -9.624
   93   3HD1  ILE  33          3HD1      ILE  33  -6.302  -5.243  -8.042
   94    H    SER  34           H        SER  34  -4.872  -5.401  -5.688
   95    HA   SER  34           HA       SER  34  -6.970  -7.022  -6.133
   96   1HB   SER  34          HB2       SER  34  -4.981  -7.330  -3.849
   97   2HB   SER  34          HB3       SER  34  -5.734  -8.622  -4.799
   98    HG   SER  34           HG       SER  34  -4.587  -7.824  -6.616
   99    H    CYS  35           H        CYS  35  -6.409  -5.158  -3.135
  100    HA   CYS  35           HA       CYS  35  -9.152  -5.959  -2.210
  101   1HB   CYS  35          HB2       CYS  35  -6.852  -5.034  -0.505
  102   2HB   CYS  35          HB3       CYS  35  -8.426  -5.626   0.058
  103    H    HIS  36           HN       HIS  36  -6.726  -3.327  -2.454
  104    HA   HIS  36           HA       HIS  36  -8.492  -1.337  -1.312
  105   1HB   HIS  36          2HB       HIS  36  -5.772  -1.293  -2.672
  106   2HB   HIS  36          3HB       HIS  36  -6.593   0.160  -2.130
  107    HD1  HIS  36           HD1      HIS  36  -7.250   0.215   0.566
  108    HD2  HIS  36           HD2      HIS  36  -4.405  -2.584  -0.743
  109    HE1  HIS  36           1HE      HIS  36  -5.980  -0.516   2.636
  110    H    GLY  37           H        GLY  37  -8.538  -2.762  -4.382
  111   1HA   GLY  37          HA2       GLY  37 -10.067  -2.310  -6.027
  112   2HA   GLY  37          HA3       GLY  37 -10.402  -0.700  -5.357
  113    H    GLY  38           H        GLY  38  -9.762  -1.459  -8.117
  114   1HA   GLY  38          HA2       GLY  38  -7.311  -1.047  -9.227
  115   2HA   GLY  38          HA3       GLY  38  -8.798  -0.356  -9.865
  116    H    ASP  39           H        ASP  39  -9.308   1.415  -7.653
  117    HA   ASP  39           HA       ASP  39  -7.514   3.594  -8.556
  118   1HB   ASP  39          HB2       ASP  39 -10.400   3.525  -7.614
  119   2HB   ASP  39          HB3       ASP  39  -9.484   5.008  -7.909
  120    H    LEU  40           H        LEU  40  -7.731   1.629  -5.680
  121    HA   LEU  40           HA       LEU  40  -6.800   1.973  -3.714
  122   1HB   LEU  40          HB2       LEU  40  -5.898   4.769  -4.491
  123   2HB   LEU  40          HB3       LEU  40  -5.196   3.688  -3.320
  124    HG   LEU  40           HG       LEU  40  -5.158   3.199  -6.341
  125   1HD1  LEU  40          1HD1      LEU  40  -2.661   3.636  -5.895
  126   2HD1  LEU  40          2HD1      LEU  40  -3.767   5.014  -6.033
  127   3HD1  LEU  40          3HD1      LEU  40  -3.203   4.481  -4.434
  128   1HD2  LEU  40          1HD2      LEU  40  -3.638   1.749  -4.146
  129   2HD2  LEU  40          2HD2      LEU  40  -5.105   1.111  -4.932
  130   3HD2  LEU  40          3HD2      LEU  40  -3.672   1.421  -5.897
  131    H    THR  41           H        THR  41  -9.473   3.116  -4.642
  132    HA   THR  41           HA       THR  41 -10.229   5.292  -2.874
  133    HB   THR  41           HB       THR  41 -12.456   4.581  -4.106
  134    HG1  THR  41           HG1      THR  41 -11.978   3.351  -5.987
  135   1HG2  THR  41          1HG2      THR  41 -11.242   6.586  -4.776
  136   2HG2  THR  41          2HG2      THR  41 -10.014   5.625  -5.617
  137   3HG2  THR  41          3HG2      THR  41 -11.674   5.682  -6.240
  138    H    GLY  42           H        GLY  42  -9.975   1.865  -2.857
  139   1HA   GLY  42          HA2       GLY  42 -10.224   0.596  -0.910
  140   2HA   GLY  42          HA3       GLY  42 -11.565   1.611  -0.342
  141    H    ALA  43           H        ALA  43 -11.767  -1.093  -0.553
  142    HA   ALA  43           HA       ALA  43 -14.077  -1.500  -2.223
  143   1HB   ALA  43          HB1       ALA  43 -11.529  -2.841  -3.246
  144   2HB   ALA  43          HB2       ALA  43 -13.176  -3.291  -3.722
  145   3HB   ALA  43          HB3       ALA  43 -12.549  -1.681  -4.095
  146    H    SER  44           H        SER  44 -11.585  -3.957  -1.497
  147    HA   SER  44           HA       SER  44 -13.357  -5.176   0.582
  148   1HB   SER  44          HB2       SER  44 -10.863  -6.207  -0.813
  149   2HB   SER  44          HB3       SER  44 -11.754  -7.067   0.447
  150    HG   SER  44           HG       SER  44 -13.586  -7.026  -0.933
  151    H    ALA  45           H        ALA  45 -11.140  -2.757   0.382
  152    HA   ALA  45           HA       ALA  45 -10.194  -3.041   3.140
  153   1HB   ALA  45          HB1       ALA  45  -8.458  -2.725   0.636
  154   2HB   ALA  45          HB2       ALA  45  -7.856  -2.510   2.281
  155   3HB   ALA  45          HB3       ALA  45  -8.458  -4.091   1.764
  156    HA   PRO  46           HA       PRO  46 -11.176   1.284   2.977
  157   1HB   PRO  46          HB2       PRO  46  -9.296   2.505   4.586
  158   2HB   PRO  46          HB3       PRO  46 -10.563   1.413   5.216
  159   1HG   PRO  46          HG2       PRO  46  -7.706   0.696   4.497
  160   2HG   PRO  46          HG3       PRO  46  -8.566   0.351   6.027
  161   1HD   PRO  46          HD2       PRO  46  -8.406  -1.501   4.084
  162   2HD   PRO  46          HD3       PRO  46  -9.942  -1.297   4.964
  163    H    ALA  47           H        ALA  47 -10.321   3.505   2.348
  164    HA   ALA  47           HA       ALA  47  -8.907   3.195  -0.142
  165   1HB   ALA  47          HB1       ALA  47 -10.852   4.769   0.474
  166   2HB   ALA  47          HB2       ALA  47  -9.614   5.836   1.164
  167   3HB   ALA  47          HB3       ALA  47  -9.552   5.406  -0.560
  168    H    ILE  48           H        ILE  48  -6.794   3.525  -0.566
  169    HA   ILE  48           HA       ILE  48  -5.019   4.686   1.552
  170    HB   ILE  48           HB       ILE  48  -3.199   3.267   0.644
  171   1HG1  ILE  48          2HG1      ILE  48  -5.419   1.672  -0.692
  172   2HG1  ILE  48          3HG1      ILE  48  -4.374   2.804  -1.554
  173   1HG2  ILE  48          1HG2      ILE  48  -4.351   2.757   2.731
  174   2HG2  ILE  48          2HG2      ILE  48  -5.635   1.902   1.864
  175   3HG2  ILE  48          3HG2      ILE  48  -3.987   1.255   1.882
  176   1HD1  ILE  48          1HD1      ILE  48  -2.400   1.550  -1.087
  177   2HD1  ILE  48          2HD1      ILE  48  -3.277   0.424  -0.033
  178   3HD1  ILE  48          3HD1      ILE  48  -3.618   0.460  -1.768
  179    H    ASP  49           H        ASP  49  -6.432   5.313  -1.392
  180    HA   ASP  49           HA       ASP  49  -4.695   6.442  -3.089
  181   1HB   ASP  49          HB2       ASP  49  -7.075   6.662  -3.398
  182   2HB   ASP  49          HB3       ASP  49  -7.240   7.615  -1.912
  183    H    LYS  50           H        LYS  50  -5.415   7.813   0.139
  184    HA   LYS  50           HA       LYS  50  -3.273   9.827  -0.254
  185   1HB   LYS  50          HB2       LYS  50  -4.637  11.413   1.048
  186   2HB   LYS  50          HB3       LYS  50  -5.385  10.945  -0.483
  187   1HG   LYS  50          HG2       LYS  50  -6.829   9.293   0.781
  188   2HG   LYS  50          HG3       LYS  50  -6.147   9.948   2.291
  189   1HD   LYS  50          HD2       LYS  50  -6.910  12.244   1.466
  190   2HD   LYS  50          HD3       LYS  50  -7.708  11.406   0.117
  191   1HE   LYS  50          HE2       LYS  50  -8.943   9.989   1.914
  192   2HE   LYS  50          HE3       LYS  50  -8.280  11.093   3.118
  193   1HZ   LYS  50          HZ1       LYS  50 -10.009  12.530   1.076
  194   2HZ   LYS  50          HZ2       LYS  50  -9.027  12.676   1.901
  195   3HZ   LYS  50          HZ3       LYS  50  -9.977  11.292   1.139
  196    H    ALA  51           H        ALA  51  -3.065   7.147   0.763
  197    HA   ALA  51           HA       ALA  51  -2.849   7.082   3.593
  198   1HB   ALA  51          HB1       ALA  51  -2.542   5.094   2.214
  199   2HB   ALA  51          HB2       ALA  51  -1.097   5.798   1.455
  200   3HB   ALA  51          HB3       ALA  51  -1.095   5.387   3.190
  201    H    GLY  52           H        GLY  52  -0.653   8.393   1.045
  202   1HA   GLY  52          HA2       GLY  52   1.525   9.148   2.590
  203   2HA   GLY  52          HA3       GLY  52   0.953   9.977   1.131
  204    H    ALA  53           H        ALA  53  -1.680  10.705   2.494
  205    HA   ALA  53           HA       ALA  53  -0.697  13.201   3.701
  206   1HB   ALA  53          HB1       ALA  53  -3.531  12.140   3.381
  207   2HB   ALA  53          HB2       ALA  53  -3.054  13.780   3.857
  208   3HB   ALA  53          HB3       ALA  53  -2.680  13.192   2.225
  209    H    ASN  54           H        ASN  54  -1.791  10.036   4.749
  210    HA   ASN  54           HA       ASN  54  -2.505  10.944   7.479
  211   1HB   ASN  54          HB2       ASN  54  -2.660   8.243   6.066
  212   2HB   ASN  54          HB3       ASN  54  -3.035   8.511   7.767
  213   1HD2  ASN  54          1HD2      ASN  54  -4.081   9.505   4.410
  214   2HD2  ASN  54          2HD2      ASN  54  -5.713   9.842   4.966
  215    H    TYR  55           H        TYR  55  -0.106   8.917   5.760
  216    HA   TYR  55           HA       TYR  55   1.532   8.629   8.238
  217   1HB   TYR  55          HB2       TYR  55   0.926   6.439   6.235
  218   2HB   TYR  55          HB3       TYR  55   1.648   6.277   7.832
  219    HD1  TYR  55           HD1      TYR  55  -1.164   5.451   6.077
  220    HD2  TYR  55           HD2      TYR  55  -0.009   7.309   9.794
  221    HE1  TYR  55           HE1      TYR  55  -3.314   4.770   7.085
  222    HE2  TYR  55           HE2      TYR  55  -2.184   6.648  10.789
  223    HH   TYR  55           HH       TYR  55  -4.584   4.665   9.015
  224    H    SER  56           H        SER  56   3.801   8.481   7.780
  225    HA   SER  56           HA       SER  56   4.599   9.520   5.148
  226   1HB   SER  56          HB2       SER  56   6.334   8.705   7.512
  227   2HB   SER  56          HB3       SER  56   6.801   9.711   6.125
  228    HG   SER  56           HG       SER  56   5.133  11.190   6.820
  229    H    GLU  57           H        GLU  57   6.510   8.474   4.014
  230    HA   GLU  57           HA       GLU  57   5.870   5.997   3.015
  231   1HB   GLU  57          HB2       GLU  57   8.108   5.902   2.101
  232   2HB   GLU  57          HB3       GLU  57   7.256   7.402   1.770
  233   1HG   GLU  57          HG2       GLU  57   9.227   7.299   4.051
  234   2HG   GLU  57          HG3       GLU  57   9.737   7.431   2.375
  235    H    GLU  58           H        GLU  58   8.184   6.641   5.687
  236    HA   GLU  58           HA       GLU  58   8.999   4.006   6.193
  237   1HB   GLU  58          HB2       GLU  58   8.573   6.432   7.979
  238   2HB   GLU  58          HB3       GLU  58   9.065   4.878   8.659
  239   1HG   GLU  58          HG2       GLU  58  11.029   4.784   7.213
  240   2HG   GLU  58          HG3       GLU  58  10.584   6.320   6.446
  241    H    GLU  59           H        GLU  59   5.979   5.637   7.317
  242    HA   GLU  59           HA       GLU  59   5.245   3.432   9.054
  243   1HB   GLU  59          HB2       GLU  59   3.694   5.817   7.995
  244   2HB   GLU  59          HB3       GLU  59   3.144   4.684   9.245
  245   1HG   GLU  59          HG2       GLU  59   5.379   5.385  10.466
  246   2HG   GLU  59          HG3       GLU  59   5.367   6.760   9.353
  247    H    ILE  60           H        ILE  60   4.368   4.629   5.820
  248    HA   ILE  60           HA       ILE  60   2.293   2.738   5.324
  249    HB   ILE  60           HB       ILE  60   4.054   4.262   3.383
  250   1HG1  ILE  60          2HG1      ILE  60   1.257   4.636   4.559
  251   2HG1  ILE  60          3HG1      ILE  60   2.671   5.599   4.887
  252   1HG2  ILE  60          1HG2      ILE  60   3.106   2.232   2.287
  253   2HG2  ILE  60          2HG2      ILE  60   1.488   2.696   2.841
  254   3HG2  ILE  60          3HG2      ILE  60   2.370   3.694   1.667
  255   1HD1  ILE  60          1HD1      ILE  60   1.321   6.827   3.348
  256   2HD1  ILE  60          2HD1      ILE  60   2.719   6.249   2.419
  257   3HD1  ILE  60          3HD1      ILE  60   1.135   5.434   2.273
  258    H    LEU  61           H        LEU  61   5.804   2.727   4.725
  259    HA   LEU  61           HA       LEU  61   5.977   0.270   3.351
  260   1HB   LEU  61          HB2       LEU  61   7.784   1.905   3.290
  261   2HB   LEU  61          HB3       LEU  61   7.959   1.839   5.043
  262    HG   LEU  61           HG       LEU  61   8.737  -0.493   4.901
  263   1HD1  LEU  61          1HD1      LEU  61   7.590  -0.970   2.606
  264   2HD1  LEU  61          2HD1      LEU  61   8.974  -0.128   1.899
  265   3HD1  LEU  61          3HD1      LEU  61   9.223  -1.597   2.849
  266   1HD2  LEU  61          1HD2      LEU  61  10.239   1.530   3.184
  267   2HD2  LEU  61          2HD2      LEU  61  10.340   1.355   4.946
  268   3HD2  LEU  61          3HD2      LEU  61  10.948   0.064   3.892
  269    H    ASP  62           H        ASP  62   6.373   1.121   6.842
  270    HA   ASP  62           HA       ASP  62   6.789  -1.439   7.837
  271   1HB   ASP  62          HB2       ASP  62   6.852   0.738   9.115
  272   2HB   ASP  62          HB3       ASP  62   5.083   0.674   9.218
  273    H    ILE  63           H        ILE  63   3.572   0.182   7.347
  274    HA   ILE  63           HA       ILE  63   2.042  -2.127   8.035
  275    HB   ILE  63           HB       ILE  63   1.406   0.212   6.189
  276   1HG1  ILE  63          2HG1      ILE  63   0.377  -0.288   8.977
  277   2HG1  ILE  63          3HG1      ILE  63   1.863   0.615   8.667
  278   1HG2  ILE  63          1HG2      ILE  63  -1.016  -0.488   6.598
  279   2HG2  ILE  63          2HG2      ILE  63  -0.109  -1.591   5.561
  280   3HG2  ILE  63          3HG2      ILE  63  -0.396  -1.997   7.267
  281   1HD1  ILE  63          1HD1      ILE  63   0.800   2.478   8.029
  282   2HD1  ILE  63          2HD1      ILE  63  -0.378   1.615   7.036
  283   3HD1  ILE  63          3HD1      ILE  63  -0.632   1.756   8.787
  284    H    ILE  64           H        ILE  64   3.272  -1.179   4.752
  285    HA   ILE  64           HA       ILE  64   2.139  -3.431   3.435
  286    HB   ILE  64           HB       ILE  64   4.679  -1.885   2.853
  287   1HG1  ILE  64          2HG1      ILE  64   2.082  -1.858   1.300
  288   2HG1  ILE  64          3HG1      ILE  64   2.283  -0.825   2.713
  289   1HG2  ILE  64          1HG2      ILE  64   3.293  -4.060   1.235
  290   2HG2  ILE  64          2HG2      ILE  64   4.471  -2.931   0.546
  291   3HG2  ILE  64          3HG2      ILE  64   4.973  -4.057   1.809
  292   1HD1  ILE  64          1HD1      ILE  64   4.082  -0.755   0.252
  293   2HD1  ILE  64          2HD1      ILE  64   2.885   0.453   0.750
  294   3HD1  ILE  64          3HD1      ILE  64   4.319   0.180   1.740
  295    H    LEU  65           H        LEU  65   5.233  -3.166   5.224
  296    HA   LEU  65           HA       LEU  65   6.033  -5.883   4.676
  297   1HB   LEU  65          HB2       LEU  65   6.925  -3.885   6.775
  298   2HB   LEU  65          HB3       LEU  65   7.684  -5.450   6.510
  299    HG   LEU  65           HG       LEU  65   7.555  -3.166   4.493
  300   1HD1  LEU  65          1HD1      LEU  65   9.143  -3.172   6.643
  301   2HD1  LEU  65          2HD1      LEU  65  10.111  -4.264   5.637
  302   3HD1  LEU  65          3HD1      LEU  65   9.729  -2.634   5.063
  303   1HD2  LEU  65          1HD2      LEU  65   9.194  -4.516   3.182
  304   2HD2  LEU  65          2HD2      LEU  65   8.878  -5.896   4.256
  305   3HD2  LEU  65          3HD2      LEU  65   7.585  -5.240   3.223
  306    H    ASN  66           H        ASN  66   3.904  -4.518   7.204
  307    HA   ASN  66           HA       ASN  66   4.299  -7.036   8.839
  308   1HB   ASN  66          HB2       ASN  66   3.964  -4.175   9.810
  309   2HB   ASN  66          HB3       ASN  66   4.061  -5.614  10.833
  310   1HD2  ASN  66          1HD2      ASN  66   5.851  -3.123  10.460
  311   2HD2  ASN  66          2HD2      ASN  66   7.452  -3.812  10.312
  312    H    GLY  67           H        GLY  67   2.490  -6.190   6.860
  313   1HA   GLY  67          HA2       GLY  67   0.370  -5.345   6.306
  314   2HA   GLY  67          HA3       GLY  67  -0.117  -6.843   6.932
  315    H    GLN  68           H        GLN  68  -2.038  -6.116   8.159
  316    HA   GLN  68           HA       GLN  68  -1.946  -4.787  10.577
  317   1HB   GLN  68          HB2       GLN  68  -1.375  -2.669   9.513
  318   2HB   GLN  68          HB3       GLN  68  -2.693  -2.814   8.350
  319   1HG   GLN  68          HG2       GLN  68  -4.310  -2.467  10.201
  320   2HG   GLN  68          HG3       GLN  68  -3.008  -2.637  11.382
  321   1HE2  GLN  68          1HE2      GLN  68  -4.719  -0.305   9.361
  322   2HE2  GLN  68          2HE2      GLN  68  -3.668   1.012   9.754
  323    H    GLY  69           H        GLY  69  -3.870  -5.382  11.596
  324   1HA   GLY  69          HA2       GLY  69  -5.879  -6.419  11.842
  325   2HA   GLY  69          HA3       GLY  69  -6.457  -5.127  10.801
  326    H    GLY  70           H        GLY  70  -7.481  -5.841   8.832
  327   1HA   GLY  70          HA2       GLY  70  -7.631  -8.682   8.316
  328   2HA   GLY  70          HA3       GLY  70  -8.235  -7.372   7.294
  329    H    MET  71           HN       MET  71  -5.450  -6.150   7.272
  330    HA   MET  71           HA       MET  71  -4.660  -7.276   4.776
  331   1HB   MET  71          HB1       MET  71  -4.565  -4.873   5.526
  332   2HB   MET  71          HB2       MET  71  -3.186  -5.268   6.513
  333   1HG   MET  71          HG1       MET  71  -1.864  -5.962   4.732
  334   2HG   MET  71          HG2       MET  71  -3.152  -5.830   3.548
  335   1HE   MET  71          HE1       MET  71  -0.890  -4.741   2.565
  336   2HE   MET  71          HE2       MET  71  -0.220  -3.156   3.060
  337   3HE   MET  71          HE3       MET  71  -0.042  -4.581   4.111
  338    HA   PRO  72           HA       PRO  72  -1.504 -10.003   6.720
  339   1HB   PRO  72          HB2       PRO  72  -0.761 -11.397   4.493
  340   2HB   PRO  72          HB3       PRO  72  -2.286 -11.704   5.380
  341   1HG   PRO  72          HG2       PRO  72  -1.846 -10.186   2.823
  342   2HG   PRO  72          HG3       PRO  72  -3.211 -11.254   3.238
  343   1HD   PRO  72          HD2       PRO  72  -3.215  -8.435   3.415
  344   2HD   PRO  72          HD3       PRO  72  -4.343  -9.493   4.286
  345    H    GLY  73           H        GLY  73   0.726  -9.780   6.852
  346   1HA   GLY  73          HA2       GLY  73   1.855  -7.493   5.498
  347   2HA   GLY  73          HA3       GLY  73   2.617  -8.481   6.783
  348    H    GLY  74           H        GLY  74   3.727  -7.238   4.448
  349   1HA   GLY  74          HA2       GLY  74   5.519  -7.743   3.099
  350   2HA   GLY  74          HA3       GLY  74   5.430  -9.437   3.602
  351    H    ILE  75           H        ILE  75   2.717  -7.699   2.300
  352    HA   ILE  75           HA       ILE  75   2.073  -9.512   0.252
  353    HB   ILE  75           HB       ILE  75   1.155  -6.907   1.348
  354   1HG1  ILE  75          2HG1      ILE  75  -0.330  -9.209   0.079
  355   2HG1  ILE  75          3HG1      ILE  75   0.237  -9.161   1.756
  356   1HG2  ILE  75          1HG2      ILE  75  -0.042  -6.086  -0.550
  357   2HG2  ILE  75          2HG2      ILE  75   1.494  -6.361  -1.286
  358   3HG2  ILE  75          3HG2      ILE  75   0.217  -7.553  -1.513
  359   1HD1  ILE  75          1HD1      ILE  75  -2.176  -8.453   1.398
  360   2HD1  ILE  75          2HD1      ILE  75  -1.566  -7.019   0.595
  361   3HD1  ILE  75          3HD1      ILE  75  -1.173  -7.271   2.280
  362    H    ALA  76           H        ALA  76   3.393  -6.190  -0.415
  363    HA   ALA  76           HA       ALA  76   5.238  -7.376  -2.369
  364   1HB   ALA  76          HB1       ALA  76   5.744  -5.137  -2.982
  365   2HB   ALA  76          HB2       ALA  76   4.025  -5.069  -2.589
  366   3HB   ALA  76          HB3       ALA  76   5.228  -4.496  -1.414
  367    H    LYS  77           H        LYS  77   7.641  -6.843  -2.107
  368    HA   LYS  77           HA       LYS  77   8.525  -6.172   0.634
  369   1HB   LYS  77          HB2       LYS  77   9.165  -8.847  -0.679
  370   2HB   LYS  77          HB3       LYS  77  10.226  -8.093   0.509
  371   1HG   LYS  77          HG2       LYS  77   8.145  -7.944   2.048
  372   2HG   LYS  77          HG3       LYS  77   7.422  -9.134   0.951
  373   1HD   LYS  77          HD2       LYS  77   9.403 -10.627   1.325
  374   2HD   LYS  77          HD3       LYS  77  10.111  -9.397   2.393
  375   1HE   LYS  77          HE2       LYS  77   8.028  -9.596   3.859
  376   2HE   LYS  77          HE3       LYS  77   7.550 -10.988   2.871
  377   1HZ   LYS  77          HZ1       LYS  77  10.014 -10.743   4.480
  378   2HZ   LYS  77          HZ2       LYS  77   8.707 -11.669   4.838
  379   3HZ   LYS  77          HZ3       LYS  77   9.640 -12.039   3.535
  380    H    GLY  78           H        GLY  78  10.848  -5.746   0.797
  381   1HA   GLY  78          HA2       GLY  78  12.744  -4.668   0.103
  382   2HA   GLY  78          HA3       GLY  78  12.632  -5.679  -1.348
  383    H    ALA  79           H        ALA  79  13.318  -4.068  -2.767
  384    HA   ALA  79           HA       ALA  79  12.584  -1.440  -2.945
  385   1HB   ALA  79          HB1       ALA  79  14.320  -2.517  -4.320
  386   2HB   ALA  79          HB2       ALA  79  13.058  -3.302  -5.302
  387   3HB   ALA  79          HB3       ALA  79  13.211  -1.531  -5.291
  388    H    GLU  80           H        GLU  80  10.658  -4.226  -3.880
  389    HA   GLU  80           HA       GLU  80   8.639  -3.009  -5.458
  390   1HB   GLU  80          HB2       GLU  80   9.229  -5.553  -4.719
  391   2HB   GLU  80          HB3       GLU  80   8.009  -5.204  -3.488
  392   1HG   GLU  80          HG2       GLU  80   6.459  -4.621  -5.324
  393   2HG   GLU  80          HG3       GLU  80   7.687  -5.150  -6.494
  394    H    ALA  81           H        ALA  81   8.789  -3.711  -1.962
  395    HA   ALA  81           HA       ALA  81   6.365  -2.334  -1.248
  396   1HB   ALA  81          HB1       ALA  81   7.150  -2.625   1.061
  397   2HB   ALA  81          HB2       ALA  81   7.323  -4.122   0.140
  398   3HB   ALA  81          HB3       ALA  81   8.752  -3.123   0.482
  399    H    GLU  82           H        GLU  82   9.831  -1.427  -1.017
  400    HA   GLU  82           HA       GLU  82   9.521   1.115   0.173
  401   1HB   GLU  82          HB2       GLU  82  11.589   0.101  -1.803
  402   2HB   GLU  82          HB3       GLU  82  11.759   1.578  -0.866
  403   1HG   GLU  82          HG2       GLU  82  11.754   0.369   1.229
  404   2HG   GLU  82          HG3       GLU  82  11.370  -1.161   0.436
  405    H    ALA  83           H        ALA  83   9.648   0.308  -3.340
  406    HA   ALA  83           HA       ALA  83   9.347   2.961  -4.270
  407   1HB   ALA  83          HB1       ALA  83   8.439   0.350  -5.561
  408   2HB   ALA  83          HB2       ALA  83   8.629   1.915  -6.380
  409   3HB   ALA  83          HB3       ALA  83  10.047   1.098  -5.706
  410    H    VAL  84           H        VAL  84   6.852   0.424  -3.627
  411    HA   VAL  84           HA       VAL  84   4.619   2.031  -4.325
  412    HB   VAL  84           HB       VAL  84   4.857  -0.281  -2.357
  413   1HG1  VAL  84          1HG1      VAL  84   2.890   0.961  -1.697
  414   2HG1  VAL  84          2HG1      VAL  84   2.434   1.255  -3.384
  415   3HG1  VAL  84          3HG1      VAL  84   2.342  -0.385  -2.712
  416   1HG2  VAL  84          1HG2      VAL  84   5.312  -0.905  -4.694
  417   2HG2  VAL  84          2HG2      VAL  84   3.679  -1.433  -4.263
  418   3HG2  VAL  84          3HG2      VAL  84   3.937   0.029  -5.244
  419    H    ALA  85           H        ALA  85   5.966   1.484  -1.063
  420    HA   ALA  85           HA       ALA  85   4.400   3.249   0.381
  421   1HB   ALA  85          HB1       ALA  85   7.385   2.750   0.754
  422   2HB   ALA  85          HB2       ALA  85   6.261   3.402   1.963
  423   3HB   ALA  85          HB3       ALA  85   6.069   1.737   1.379
  424    H    ALA  86           H        ALA  86   7.483   4.085  -1.284
  425    HA   ALA  86           HA       ALA  86   7.493   6.843  -0.593
  426   1HB   ALA  86          HB1       ALA  86   9.058   7.072  -2.509
  427   2HB   ALA  86          HB2       ALA  86   9.468   5.717  -1.437
  428   3HB   ALA  86          HB3       ALA  86   8.682   5.406  -3.000
  429    H    TRP  87           H        TRP  87   6.275   5.201  -3.532
  430    HA   TRP  87           HA       TRP  87   5.364   7.495  -4.929
  431   1HB   TRP  87          HB2       TRP  87   5.747   5.323  -5.913
  432   2HB   TRP  87          HB3       TRP  87   4.525   4.588  -4.882
  433    HD1  TRP  87           HD1      TRP  87   4.798   6.920  -7.896
  434    HE1  TRP  87           HE1      TRP  87   2.732   6.500  -9.419
  435    HE3  TRP  87           HE3      TRP  87   2.169   3.845  -4.818
  436    HZ2  TRP  87           HZ2      TRP  87   0.178   5.190  -9.178
  437    HZ3  TRP  87           HZ3      TRP  87  -0.121   3.124  -5.417
  438    HH2  TRP  87           HH2      TRP  87  -1.121   3.755  -7.544
  439    H    LEU  88           H        LEU  88   3.622   5.288  -2.708
  440    HA   LEU  88           HA       LEU  88   1.201   6.827  -2.657
  441   1HB   LEU  88          HB2       LEU  88   2.335   4.897  -0.602
  442   2HB   LEU  88          HB3       LEU  88   0.774   5.710  -0.461
  443    HG   LEU  88           HG       LEU  88   1.575   3.592  -2.475
  444   1HD1  LEU  88          1HD1      LEU  88  -0.428   2.561  -1.616
  445   2HD1  LEU  88          2HD1      LEU  88   0.577   3.060  -0.211
  446   3HD1  LEU  88          3HD1      LEU  88  -0.836   4.042  -0.703
  447   1HD2  LEU  88          1HD2      LEU  88   0.308   5.226  -3.841
  448   2HD2  LEU  88          2HD2      LEU  88  -0.712   3.830  -3.403
  449   3HD2  LEU  88          3HD2      LEU  88  -0.911   5.381  -2.561
  450    H    ALA  89           H        ALA  89   4.180   7.161  -0.700
  451    HA   ALA  89           HA       ALA  89   3.221   9.088   1.111
  452   1HB   ALA  89          HB1       ALA  89   5.371   9.262   1.698
  453   2HB   ALA  89          HB2       ALA  89   5.706   8.050   0.451
  454   3HB   ALA  89          HB3       ALA  89   5.881   9.769   0.077
  455    H    GLU  90           H        GLU  90   4.307   9.429  -2.271
  456    HA   GLU  90           HA       GLU  90   3.756  12.245  -2.454
  457   1HB   GLU  90          HB2       GLU  90   4.577  10.112  -4.317
  458   2HB   GLU  90          HB3       GLU  90   3.403  11.216  -5.031
  459   1HG   GLU  90          HG2       GLU  90   4.811  13.150  -4.341
  460   2HG   GLU  90          HG3       GLU  90   6.010  12.019  -3.677
  461    H    LYS  91           H        LYS  91   1.578   9.351  -2.804
  462    HA   LYS  91           HA       LYS  91  -0.430  11.001  -4.127
  463   1HB   LYS  91          HB2       LYS  91  -0.563   8.193  -2.984
  464   2HB   LYS  91          HB3       LYS  91  -1.855   9.019  -3.827
  465   1HG   LYS  91          HG2       LYS  91  -0.187   9.378  -5.794
  466   2HG   LYS  91          HG3       LYS  91   0.828   8.219  -4.946
  467   1HD   LYS  91          HD2       LYS  91  -0.303   6.849  -6.384
  468   2HD   LYS  91          HD3       LYS  91  -1.289   6.662  -4.939
  469   1HE   LYS  91          HE2       LYS  91  -1.862   8.420  -7.380
  470   2HE   LYS  91          HE3       LYS  91  -2.631   6.881  -7.018
  471   1HZ   LYS  91          HZ1       LYS  91  -2.963   9.380  -5.462
  472   2HZ   LYS  91          HZ2       LYS  91  -4.083   8.693  -6.416
  473   3HZ   LYS  91          HZ3       LYS  91  -3.711   8.003  -5.038
  474    H    LYS  92           H        LYS  92  -2.090  12.184  -3.253
  475    HA   LYS  92           HA       LYS  92  -2.890  12.002  -0.482
  476   1HB   LYS  92          HB2       LYS  92  -1.623  14.502  -1.659
  477   2HB   LYS  92          HB3       LYS  92  -2.373  14.356  -0.061
  478   1HG   LYS  92          HG2       LYS  92  -0.591  12.756   0.632
  479   2HG   LYS  92          HG3       LYS  92   0.110  12.861  -0.986
  480   1HD   LYS  92          HD2       LYS  92   0.325  15.354  -0.670
  481   2HD   LYS  92          HD3       LYS  92   0.004  15.079   1.061
  482   1HE   LYS  92          HE2       LYS  92   1.956  13.575   1.215
  483   2HE   LYS  92          HE3       LYS  92   2.155  13.591  -0.546
  484   1HZ   LYS  92          HZ1       LYS  92   2.560  15.933   1.156
  485   2HZ   LYS  92          HZ2       LYS  92   3.730  14.986   0.481
  486   3HZ   LYS  92          HZ3       LYS  92   2.729  15.858  -0.486
  487    HHA  HEC  93           HHA      HEC  93  -5.035  -0.516   6.337
  488    HHB  HEC  93           HHB      HEC  93  -0.549   0.657   1.901
  489    HHC  HEC  93           HHC      HEC  93  -1.966  -5.058  -0.847
  490    HHD  HEC  93           HHD      HEC  93  -6.967  -5.698   3.091
  491   1HMA  HEC  93          1HMA      HEC  93  -1.403   3.000   4.780
  492   2HMA  HEC  93          2HMA      HEC  93  -0.071   1.849   4.569
  493   3HMA  HEC  93          3HMA      HEC  93  -0.888   2.574   3.160
  494   1HAA  HEC  93          1HAA      HEC  93  -2.582   2.344   6.531
  495   2HAA  HEC  93          2HAA      HEC  93  -3.356   0.918   7.173
  496   1HBA  HEC  93          1HBA      HEC  93  -5.367   1.691   5.544
  497   2HBA  HEC  93          2HBA      HEC  93  -4.575   3.254   5.706
  498   1HMB  HEC  93          1HMB      HEC  93   1.403  -0.595  -0.656
  499   2HMB  HEC  93          2HMB      HEC  93   0.035   0.065  -1.604
  500   3HMB  HEC  93          3HMB      HEC  93   0.381   0.675  -0.015
  501    HAB  HEC  93           HAB      HEC  93  -0.381  -4.197  -1.928
  502   1HBB  HEC  93          1HBB      HEC  93   1.647  -4.023  -0.507
  503   2HBB  HEC  93          2HBB      HEC  93   1.937  -4.040  -2.260
  504   3HBB  HEC  93          3HBB      HEC  93   2.074  -2.530  -1.360
  505   1HMC  HEC  93          1HMC      HEC  93  -2.817  -7.177  -1.146
  506   2HMC  HEC  93          2HMC      HEC  93  -4.381  -7.949  -1.015
  507   3HMC  HEC  93          3HMC      HEC  93  -4.240  -6.399  -1.865
  508    HAC  HEC  93           HAC      HEC  93  -7.136  -7.198   1.642
  509   1HBC  HEC  93          1HBC      HEC  93  -6.658  -9.529   1.287
  510   2HBC  HEC  93          2HBC      HEC  93  -5.013  -9.163   0.731
  511   3HBC  HEC  93          3HBC      HEC  93  -5.490  -8.807   2.401
  512   1HMD  HEC  93          1HMD      HEC  93  -7.946  -5.320   6.015
  513   2HMD  HEC  93          2HMD      HEC  93  -9.049  -3.981   5.669
  514   3HMD  HEC  93          3HMD      HEC  93  -8.633  -5.108   4.390
  515   1HAD  HEC  93          1HAD      HEC  93  -8.245  -2.348   6.984
  516   2HAD  HEC  93          2HAD      HEC  93  -6.940  -1.209   7.256
  517   1HBD  HEC  93          1HBD      HEC  93  -5.637  -2.788   8.408
  518   2HBD  HEC  93          2HBD      HEC  93  -6.449  -4.153   7.635