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Entry: 1LC2
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HEADER    ELECTRON TRANSPORT                      04-APR-02   1LC2              
TITLE     SOLUTION STRUCTURE OF REDUCED HORSE HEART CYTOCHROME C IN             
TITLE    2 30% ACETONITRILE SOLUTION, NMR 30 STRUCTURES                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOCHROME C;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: FERROCYTOCHROME C                                           
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;                                 
SOURCE   3 ORGANISM_COMMON: HORSE;                                              
SOURCE   4 ORGANISM_TAXID: 9796;                                                
SOURCE   5 ORGAN: HEART                                                         
KEYWDS    CYTOCHROME C, ORGANIC SOLVENT, ELECTRON TRANSPORT                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    30                                                                    
AUTHOR    S.G.SIVAKOLUNDU,P.A.MABROUK                                           
REVDAT   2   24-FEB-09 1LC2    1       VERSN                                    
REVDAT   1   03-JUN-03 1LC2    0                                                
JRNL        AUTH   S.G.SIVAKOLUNDU,P.A.MABROUK                                  
JRNL        TITL   STRUCTURE FUNCTION RELATIONSHIP OF REDUCED                   
JRNL        TITL 2 CYTOCHROME C PROBED BY COMPLETE SOLUTION STRUCTURE           
JRNL        TITL 3 DETERMINATION IN 30% ACETONITRILE/WATER SOLUTION             
JRNL        REF    J.BIOL.INORG.CHEM.            V.   8   527 2003              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   12764601                                                     
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 5.0                                            
REMARK   3   AUTHORS     : CASE, PEARLMAN, CALDWELL, CHEATHAM III, ROSS,        
REMARK   3                 SIMMERLING, DARDEN, MERZ, STANTON, CHENG,            
REMARK   3                 VINCENT, CROWLEY, FERGUSON, RADMER, SEIBEL,          
REMARK   3                 SINGH, WEINER, KOLLMAN                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL       
REMARK   3  OF 2232 NOE-BASED DISTANCE RESTRAINTS AND 73 DIHEDRAL ANGLE         
REMARK   3  RESTRAINTS                                                          
REMARK   4                                                                      
REMARK   4 1LC2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-APR-02.                  
REMARK 100 THE RCSB ID CODE IS RCSB015827.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.2                                
REMARK 210  IONIC STRENGTH                 : 50MM                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 5MM FERROCYTOCHROME C 1H;          
REMARK 210                                   50MM PHOSPHATE BUFFER; 70%         
REMARK 210                                   H2O, 30% CD3CN                     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : DQF-COSY, NOESY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 591.1 MHZ                          
REMARK 210  SPECTROMETER MODEL             : HOME BUILT                         
REMARK 210  SPECTROMETER MANUFACTURER      : HOME BUILT                         
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : RNMR 1.0, FELIX 2000, DYANA        
REMARK 210                                   1.5, AMBER 5.0                     
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, TORSION       
REMARK 210                                   ANGLE DYNAMICS, RESTRAINED         
REMARK 210                                   ENERGY MINIMIZATION                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 30                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 30                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D              
REMARK 210  HOMONUCLEAR TECHNIQUES                                              
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500  2 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.5 DEGREES          
REMARK 500  2 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.5 DEGREES          
REMARK 500  2 ARG A  91   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.5 DEGREES          
REMARK 500  3 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500  4 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.9 DEGREES          
REMARK 500  4 ARG A  91   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.4 DEGREES          
REMARK 500  5 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500  7 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   4.0 DEGREES          
REMARK 500  8 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   4.1 DEGREES          
REMARK 500  8 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.9 DEGREES          
REMARK 500  9 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500 10 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.5 DEGREES          
REMARK 500 11 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.7 DEGREES          
REMARK 500 15 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.9 DEGREES          
REMARK 500 16 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500 16 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   4.2 DEGREES          
REMARK 500 17 TYR A  48   CB  -  CG  -  CD2 ANGL. DEV. =  -4.0 DEGREES          
REMARK 500 18 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   5.0 DEGREES          
REMARK 500 19 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.7 DEGREES          
REMARK 500 19 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500 21 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500 21 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.1 DEGREES          
REMARK 500 22 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.7 DEGREES          
REMARK 500 24 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   4.6 DEGREES          
REMARK 500 25 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.1 DEGREES          
REMARK 500 25 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500 26 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   4.3 DEGREES          
REMARK 500 26 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500 28 ARG A  38   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500 28 ARG A  91   NE  -  CZ  -  NH1 ANGL. DEV. =   4.1 DEGREES          
REMARK 500 28 ARG A  91   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500  1 CYS A  17      -33.64   -141.15                                   
REMARK 500  1 VAL A  20      -66.39   -143.42                                   
REMARK 500  1 LYS A  25       97.76   -162.43                                   
REMARK 500  1 THR A  28      -10.42   -154.30                                   
REMARK 500  1 LEU A  32       81.50    -68.70                                   
REMARK 500  1 HIS A  33       73.14    -62.68                                   
REMARK 500  1 LEU A  35      -48.60     68.29                                   
REMARK 500  1 ARG A  38     -127.93    -86.89                                   
REMARK 500  1 PRO A  44     -160.19    -76.01                                   
REMARK 500  1 TYR A  48      -85.72   -153.55                                   
REMARK 500  1 ILE A  57       -6.18   -171.66                                   
REMARK 500  1 THR A  58      115.95     55.84                                   
REMARK 500  1 GLU A  62      -71.65    -71.96                                   
REMARK 500  1 ASN A  70       91.71   -163.30                                   
REMARK 500  1 MET A  80       84.20     25.31                                   
REMARK 500  1 PHE A  82      -45.41   -163.34                                   
REMARK 500  1 ALA A  83        0.96     46.58                                   
REMARK 500  1 LYS A  86      -56.87     62.29                                   
REMARK 500  1 ALA A 101        1.28    -61.19                                   
REMARK 500  1 ASN A 103      -34.59   -153.57                                   
REMARK 500  2 VAL A  11       29.62    -76.04                                   
REMARK 500  2 LYS A  13      -55.59   -126.99                                   
REMARK 500  2 HIS A  18       12.17   -150.47                                   
REMARK 500  2 THR A  19      104.90    -42.76                                   
REMARK 500  2 VAL A  20       -8.27   -142.29                                   
REMARK 500  2 HIS A  26      -96.81    -81.57                                   
REMARK 500  2 LYS A  27      106.51     56.33                                   
REMARK 500  2 THR A  28      -31.42     57.85                                   
REMARK 500  2 ASN A  31      142.16     59.57                                   
REMARK 500  2 ALA A  51      -83.87     53.67                                   
REMARK 500  2 LYS A  55       -1.31   -163.29                                   
REMARK 500  2 LYS A  60     -176.73   -171.30                                   
REMARK 500  2 GLU A  62       12.68    -66.21                                   
REMARK 500  2 THR A  63      -34.80   -157.67                                   
REMARK 500  2 ASN A  70       76.79   -163.84                                   
REMARK 500  2 THR A  78       83.26    -60.56                                   
REMARK 500  2 LYS A  79       31.96    -68.22                                   
REMARK 500  2 PHE A  82      -35.90   -163.43                                   
REMARK 500  2 ALA A  83       -3.96     46.22                                   
REMARK 500  2 LYS A  87      -67.37   -160.59                                   
REMARK 500  2 LYS A  88      -53.72    172.38                                   
REMARK 500  2 ASN A 103      -73.24   -153.05                                   
REMARK 500  3 CYS A  17      -34.70   -141.23                                   
REMARK 500  3 THR A  19      -88.93     38.58                                   
REMARK 500  3 VAL A  20       48.51     37.48                                   
REMARK 500  3 LYS A  22      -40.99   -154.14                                   
REMARK 500  3 THR A  28      -19.77     56.26                                   
REMARK 500  3 ASN A  31       11.25    -65.29                                   
REMARK 500  3 LEU A  32      -33.25     50.52                                   
REMARK 500  3 HIS A  33       72.58     34.50                                   
REMARK 500  3 LEU A  35      -68.08     60.51                                   
REMARK 500  3 ARG A  38      -96.19    -78.81                                   
REMARK 500  3 ASP A  50      -80.44    -75.47                                   
REMARK 500  3 ALA A  51       69.42    -56.97                                   
REMARK 500  3 ASN A  52      -70.89   -161.68                                   
REMARK 500  3 THR A  58      130.59     55.77                                   
REMARK 500  3 LYS A  60      -51.46   -163.64                                   
REMARK 500  3 GLU A  61      -55.57    171.87                                   
REMARK 500  3 ASN A  70       64.84   -162.78                                   
REMARK 500  3 LYS A  79       27.11    -68.97                                   
REMARK 500  3 PHE A  82      -32.28   -163.85                                   
REMARK 500  3 ALA A  83      -24.06     46.70                                   
REMARK 500  3 ASN A 103        3.34   -154.90                                   
REMARK 500  4 THR A  19      -82.17     37.42                                   
REMARK 500  4 VAL A  20      -51.93     46.25                                   
REMARK 500  4 LYS A  22       22.57   -152.49                                   
REMARK 500  4 THR A  28      -29.03     56.62                                   
REMARK 500  4 PRO A  30        1.57    -59.66                                   
REMARK 500  4 ASN A  31      143.02     63.11                                   
REMARK 500  4 LEU A  35     -168.14    -62.18                                   
REMARK 500  4 ARG A  38     -145.23    -74.58                                   
REMARK 500  4 PHE A  46      -42.58   -147.62                                   
REMARK 500  4 THR A  47       83.76     60.02                                   
REMARK 500  4 THR A  49      175.87     50.18                                   
REMARK 500  4 TRP A  59       97.42     45.28                                   
REMARK 500  4 ASN A  70       75.61   -163.50                                   
REMARK 500  4 THR A  78      -39.67     59.93                                   
REMARK 500  4 LYS A  79      -57.59     59.97                                   
REMARK 500  4 MET A  80       87.71     -3.70                                   
REMARK 500  4 PHE A  82      -27.08   -163.01                                   
REMARK 500  4 ALA A  83      -12.57     46.86                                   
REMARK 500  4 ASN A 103        9.45   -153.26                                   
REMARK 500  5 CYS A  17      -44.87   -143.92                                   
REMARK 500  5 THR A  19      -77.06   -150.19                                   
REMARK 500  5 VAL A  20      -18.52     49.75                                   
REMARK 500  5 GLU A  21       51.21    -68.42                                   
REMARK 500  5 LYS A  22      -21.79     57.71                                   
REMARK 500  5 LYS A  25       65.99   -164.81                                   
REMARK 500  5 LYS A  27      -25.59   -142.14                                   
REMARK 500  5 THR A  28      -19.59   -153.01                                   
REMARK 500  5 PRO A  30       38.98    -78.40                                   
REMARK 500  5 ASN A  31     -163.37     56.42                                   
REMARK 500  5 LEU A  32       27.44   -143.56                                   
REMARK 500  5 HIS A  33      107.26    -53.14                                   
REMARK 500  5 ALA A  43      109.43    -51.38                                   
REMARK 500  5 PHE A  46      -79.94   -157.20                                   
REMARK 500  5 THR A  47      102.13     55.28                                   
REMARK 500  5 ILE A  57        4.31    -55.40                                   
REMARK 500  5 THR A  58      104.58     55.62                                   
REMARK 500  5 GLU A  61       23.71    -68.61                                   
REMARK 500  5 GLU A  62       17.48   -158.91                                   
REMARK 500  5 THR A  63      -37.55   -158.45                                   
REMARK 500  5 ASN A  70       75.94   -161.38                                   
REMARK 500  5 LYS A  72       32.38    -73.77                                   
REMARK 500  5 LYS A  73      -43.65   -160.26                                   
REMARK 500  5 MET A  80       92.64    -54.75                                   
REMARK 500  5 ILE A  81       83.22    -69.77                                   
REMARK 500  5 PHE A  82      -53.47   -162.30                                   
REMARK 500  5 ALA A  83       87.86     34.71                                   
REMARK 500  5 LYS A  86      148.33     73.63                                   
REMARK 500  5 LYS A  87      -13.03     46.95                                   
REMARK 500  5 LYS A  88       -9.72     49.11                                   
REMARK 500  5 ASN A 103       43.73   -153.61                                   
REMARK 500  6 CYS A  17      -34.82   -143.24                                   
REMARK 500  6 THR A  19       90.29   -160.92                                   
REMARK 500  6 THR A  28      -20.04   -154.10                                   
REMARK 500  6 HIS A  33     -179.24    -55.56                                   
REMARK 500  6 PHE A  36       86.19     68.38                                   
REMARK 500  6 ARG A  38      -94.26   -152.21                                   
REMARK 500  6 LYS A  39     -129.41   -154.50                                   
REMARK 500  6 PHE A  46      -41.04   -141.72                                   
REMARK 500  6 THR A  47       87.79     43.91                                   
REMARK 500  6 ALA A  51       30.64    -67.32                                   
REMARK 500  6 ASN A  52      -70.16   -161.23                                   
REMARK 500  6 ILE A  57        0.47    -55.45                                   
REMARK 500  6 THR A  58      107.51     55.47                                   
REMARK 500  6 GLU A  61       35.28    -67.35                                   
REMARK 500  6 GLU A  62      -74.54   -162.06                                   
REMARK 500  6 ASN A  70       97.71   -162.25                                   
REMARK 500  6 MET A  80      109.32    -57.57                                   
REMARK 500  6 PHE A  82      -42.74   -163.85                                   
REMARK 500  6 ALA A  83     -146.19     46.67                                   
REMARK 500  6 LYS A  87      -17.89   -169.31                                   
REMARK 500  6 LYS A  88      -56.56     47.50                                   
REMARK 500  6 ASN A 103       -4.21   -153.22                                   
REMARK 500  7 CYS A  17      -34.68   -143.43                                   
REMARK 500  7 VAL A  20      -41.76   -162.34                                   
REMARK 500  7 LYS A  27      -82.08   -144.27                                   
REMARK 500  7 LEU A  32       55.10     38.85                                   
REMARK 500  7 HIS A  33       84.73    -56.94                                   
REMARK 500  7 GLN A  42        6.32    -64.98                                   
REMARK 500  7 PHE A  46      -14.33     48.62                                   
REMARK 500  7 THR A  47       75.82     76.38                                   
REMARK 500  7 ASP A  50     -157.33     46.30                                   
REMARK 500  7 ALA A  51      -76.12     60.25                                   
REMARK 500  7 ASN A  52      -71.64    -49.94                                   
REMARK 500  7 ILE A  57       -1.40   -171.07                                   
REMARK 500  7 THR A  58      106.21     55.39                                   
REMARK 500  7 GLU A  61       41.93    -69.91                                   
REMARK 500  7 GLU A  62      -64.45   -161.64                                   
REMARK 500  7 ASN A  70       76.77   -160.60                                   
REMARK 500  7 THR A  78      147.60     74.86                                   
REMARK 500  7 LYS A  79       21.60   -141.56                                   
REMARK 500  7 MET A  80       98.60    -59.49                                   
REMARK 500  7 PHE A  82      107.05   -163.64                                   
REMARK 500  7 ALA A  83     -162.04    -75.89                                   
REMARK 500  7 ILE A  85     -122.52     44.71                                   
REMARK 500  7 LYS A  86      -73.80   -142.31                                   
REMARK 500  7 ASN A 103      -53.80   -151.40                                   
REMARK 500  8 CYS A  17      -26.95   -143.03                                   
REMARK 500  8 GLU A  21        4.74    -63.82                                   
REMARK 500  8 LYS A  22       13.57   -149.79                                   
REMARK 500  8 HIS A  26       61.01    -68.02                                   
REMARK 500  8 THR A  28      -18.93   -153.74                                   
REMARK 500  8 PRO A  30       22.86    -67.96                                   
REMARK 500  8 ASN A  31        6.38     49.56                                   
REMARK 500  8 LEU A  32      -34.21     70.11                                   
REMARK 500  8 HIS A  33       68.11     33.43                                   
REMARK 500  8 LEU A  35      -93.77    -71.17                                   
REMARK 500  8 PHE A  36       62.05     33.86                                   
REMARK 500  8 THR A  40      -71.57    -67.55                                   
REMARK 500  8 ASP A  50       36.38    -75.07                                   
REMARK 500  8 ASN A  52      -33.97   -160.66                                   
REMARK 500  8 ILE A  57       14.33    -61.24                                   
REMARK 500  8 THR A  58       81.14     40.60                                   
REMARK 500  8 LYS A  60      -73.72   -161.46                                   
REMARK 500  8 GLU A  61       20.32   -164.68                                   
REMARK 500  8 GLU A  62      -63.83   -160.72                                   
REMARK 500  8 ASN A  70       72.25   -163.46                                   
REMARK 500  8 MET A  80      107.55    -50.14                                   
REMARK 500  8 PHE A  82       92.44   -162.93                                   
REMARK 500  8 ILE A  85      -96.29    -96.06                                   
REMARK 500  8 LYS A  87      -73.70     47.22                                   
REMARK 500  8 LYS A  88      -28.88   -164.18                                   
REMARK 500  8 ASN A 103       15.87   -155.80                                   
REMARK 500  9 LYS A  13      -63.52   -132.02                                   
REMARK 500  9 CYS A  17      -21.28   -141.67                                   
REMARK 500  9 THR A  19      -79.22     54.94                                   
REMARK 500  9 VAL A  20      -59.81     46.95                                   
REMARK 500  9 LYS A  27      -86.86   -144.14                                   
REMARK 500  9 PRO A  30     -144.86    -71.64                                   
REMARK 500  9 HIS A  33       81.98    -64.13                                   
REMARK 500  9 LEU A  35     -161.68     55.11                                   
REMARK 500  9 PHE A  36       64.37     60.43                                   
REMARK 500  9 PRO A  44     -126.57    -84.81                                   
REMARK 500  9 ASN A  52      -70.06    -64.62                                   
REMARK 500  9 THR A  58      118.96     56.73                                   
REMARK 500  9 GLU A  62       15.89    -57.93                                   
REMARK 500  9 THR A  63      -43.07   -158.15                                   
REMARK 500  9 ASN A  70       71.13   -161.98                                   
REMARK 500  9 LYS A  72       33.43    -70.28                                   
REMARK 500  9 LYS A  73      -39.14   -161.91                                   
REMARK 500  9 LYS A  79      -45.93     64.87                                   
REMARK 500  9 MET A  80       97.51      2.70                                   
REMARK 500  9 PHE A  82      -66.60   -162.45                                   
REMARK 500  9 ALA A  83       -0.56     46.11                                   
REMARK 500  9 ASN A 103      -16.82   -153.92                                   
REMARK 500 10 LYS A   7       26.98    -67.09                                   
REMARK 500 10 LYS A   8      -28.50   -161.01                                   
REMARK 500 10 CYS A  17      -30.22   -141.84                                   
REMARK 500 10 THR A  19       12.96     56.13                                   
REMARK 500 10 GLU A  21        0.15     87.95                                   
REMARK 500 10 LYS A  25     -166.51   -163.13                                   
REMARK 500 10 THR A  28      -31.21   -154.66                                   
REMARK 500 10 ASN A  31      145.34     64.92                                   
REMARK 500 10 HIS A  33     -161.93    -67.78                                   
REMARK 500 10 ARG A  38      -99.45   -152.82                                   
REMARK 500 10 LYS A  39     -165.94   -178.35                                   
REMARK 500 10 THR A  40     -140.70    -76.56                                   
REMARK 500 10 ALA A  43      110.75   -164.85                                   
REMARK 500 10 THR A  47      127.07     77.52                                   
REMARK 500 10 ILE A  57     -101.42    -50.33                                   
REMARK 500 10 THR A  58      -27.42   -155.10                                   
REMARK 500 10 TRP A  59       95.93     40.15                                   
REMARK 500 10 GLU A  62       19.67    -64.97                                   
REMARK 500 10 THR A  63      -45.73   -160.05                                   
REMARK 500 10 ASN A  70       72.43   -162.28                                   
REMARK 500 10 MET A  80       83.29      8.84                                   
REMARK 500 10 PHE A  82      -52.29   -163.15                                   
REMARK 500 10 ALA A  83       82.82     40.15                                   
REMARK 500 10 LYS A  86      174.44    161.45                                   
REMARK 500 10 LYS A  87      -98.59     43.64                                   
REMARK 500 10 LYS A  88      -49.00   -171.85                                   
REMARK 500 10 ASN A 103       24.77   -154.05                                   
REMARK 500 11 CYS A  17      -28.83   -143.13                                   
REMARK 500 11 THR A  19       84.35     35.11                                   
REMARK 500 11 LYS A  22     -120.84     50.98                                   
REMARK 500 11 LYS A  25      105.36   -162.19                                   
REMARK 500 11 HIS A  26       70.19    -67.80                                   
REMARK 500 11 THR A  28       -9.69   -153.39                                   
REMARK 500 11 LEU A  32       73.68     40.30                                   
REMARK 500 11 HIS A  33     -164.51    -53.34                                   
REMARK 500 11 PHE A  36       95.95    -66.21                                   
REMARK 500 11 GLN A  42       -5.01   -141.81                                   
REMARK 500 11 ALA A  51      -46.21   -139.27                                   
REMARK 500 11 LYS A  55       60.08   -161.16                                   
REMARK 500 11 ILE A  57        5.84   -169.99                                   
REMARK 500 11 THR A  58      118.77     56.00                                   
REMARK 500 11 LYS A  60     -179.05   -171.03                                   
REMARK 500 11 GLU A  61       27.73    -62.06                                   
REMARK 500 11 GLU A  62        9.28   -160.07                                   
REMARK 500 11 THR A  63      -26.78   -157.71                                   
REMARK 500 11 ASN A  70       67.45   -161.19                                   
REMARK 500 11 THR A  78      155.89     67.85                                   
REMARK 500 11 LYS A  79       19.64   -140.68                                   
REMARK 500 11 MET A  80       79.95    -67.78                                   
REMARK 500 11 PHE A  82      -40.55   -164.09                                   
REMARK 500 11 ALA A  83     -128.69     45.98                                   
REMARK 500 11 LYS A  87     -144.97   -160.37                                   
REMARK 500 11 LYS A  88      -31.73   -163.64                                   
REMARK 500 11 ASN A 103      -15.50   -153.98                                   
REMARK 500 12 LYS A  13      -56.98   -122.12                                   
REMARK 500 12 VAL A  20      -38.24   -141.78                                   
REMARK 500 12 THR A  28      -31.41     56.85                                   
REMARK 500 12 LEU A  32       93.27    -64.74                                   
REMARK 500 12 HIS A  33     -170.15    -60.60                                   
REMARK 500 12 TYR A  48      -96.71   -157.05                                   
REMARK 500 12 ASN A  52      -74.77    -72.80                                   
REMARK 500 12 GLU A  62       20.57    -62.88                                   
REMARK 500 12 THR A  63      -36.84   -158.37                                   
REMARK 500 12 ASN A  70       77.94   -162.25                                   
REMARK 500 12 LYS A  72       23.28    -67.58                                   
REMARK 500 12 LYS A  73      -31.97   -161.36                                   
REMARK 500 12 PRO A  76       22.17    -75.98                                   
REMARK 500 12 LYS A  79      -70.71     60.63                                   
REMARK 500 12 MET A  80       92.31     23.30                                   
REMARK 500 12 PHE A  82      -70.16   -162.76                                   
REMARK 500 12 ALA A  83       87.09     45.51                                   
REMARK 500 12 LYS A 100      -62.06    -93.75                                   
REMARK 500 12 ASN A 103      -10.45   -153.56                                   
REMARK 500 13 CYS A  14      -43.48   -131.80                                   
REMARK 500 13 GLN A  16       -1.57    -59.44                                   
REMARK 500 13 CYS A  17      -33.16   -143.16                                   
REMARK 500 13 THR A  19      -68.17     57.60                                   
REMARK 500 13 VAL A  20      -96.88     39.22                                   
REMARK 500 13 HIS A  26       67.68   -152.74                                   
REMARK 500 13 LYS A  27      -78.73    -96.05                                   
REMARK 500 13 HIS A  33     -170.83    -67.30                                   
REMARK 500 13 LEU A  35      -46.79   -136.56                                   
REMARK 500 13 ARG A  38      -97.28    -81.45                                   
REMARK 500 13 LYS A  39     -119.95   -152.42                                   
REMARK 500 13 PRO A  44     -119.24    -83.84                                   
REMARK 500 13 ASP A  50     -169.46     47.42                                   
REMARK 500 13 ALA A  51      -42.82     60.23                                   
REMARK 500 13 ILE A  57       -7.55    -54.84                                   
REMARK 500 13 THR A  58      108.47     57.62                                   
REMARK 500 13 LYS A  60      -28.88   -163.93                                   
REMARK 500 13 GLU A  61      -72.50    163.23                                   
REMARK 500 13 ASN A  70       80.49   -162.39                                   
REMARK 500 13 LYS A  79      -71.08    -87.12                                   
REMARK 500 13 MET A  80      101.17     28.61                                   
REMARK 500 13 ILE A  81       54.30    -64.20                                   
REMARK 500 13 ALA A  83     -155.82   -163.51                                   
REMARK 500 13 ILE A  85     -112.19     42.96                                   
REMARK 500 13 LYS A  86      -69.65   -149.70                                   
REMARK 500 13 ASN A 103      -42.35   -151.37                                   
REMARK 500 14 CYS A  17      -14.32   -142.09                                   
REMARK 500 14 THR A  19       11.62     39.46                                   
REMARK 500 14 LYS A  25       91.28    -62.20                                   
REMARK 500 14 HIS A  26       66.14    -69.17                                   
REMARK 500 14 THR A  28      -14.95     57.68                                   
REMARK 500 14 ASN A  31      -11.46     47.73                                   
REMARK 500 14 HIS A  33      108.22    -52.67                                   
REMARK 500 14 LEU A  35     -175.85    -58.78                                   
REMARK 500 14 PHE A  36       64.97     60.39                                   
REMARK 500 14 GLN A  42       -7.38     54.64                                   
REMARK 500 14 PRO A  44     -175.25    -69.53                                   
REMARK 500 14 ILE A  57       -6.29    -52.28                                   
REMARK 500 14 THR A  58      117.92     58.38                                   
REMARK 500 14 ASN A  70      100.13   -162.81                                   
REMARK 500 14 THR A  78       90.43     34.65                                   
REMARK 500 14 ILE A  81       78.56    -69.51                                   
REMARK 500 14 PHE A  82      -72.42   -162.73                                   
REMARK 500 14 ALA A  83      -70.60     46.59                                   
REMARK 500 14 LYS A  86     -169.80    163.58                                   
REMARK 500 14 LYS A  87      -70.21    -54.64                                   
REMARK 500 14 LYS A  88      -51.50   -163.71                                   
REMARK 500 14 ASN A 103      -22.24   -153.32                                   
REMARK 500 15 GLN A  12      -70.23    -94.25                                   
REMARK 500 15 CYS A  17      -25.03   -142.74                                   
REMARK 500 15 THR A  19       46.52    -75.17                                   
REMARK 500 15 LYS A  27      -76.55   -144.39                                   
REMARK 500 15 HIS A  33       73.66    -54.84                                   
REMARK 500 15 LEU A  35     -122.79    112.06                                   
REMARK 500 15 PHE A  36       64.81     32.72                                   
REMARK 500 15 ARG A  38       11.00    -64.62                                   
REMARK 500 15 LYS A  39      147.20     79.03                                   
REMARK 500 15 ALA A  43      105.13    -51.18                                   
REMARK 500 15 TYR A  48     -105.14   -155.26                                   
REMARK 500 15 ASP A  50      -50.14     48.95                                   
REMARK 500 15 ILE A  57       13.05   -170.71                                   
REMARK 500 15 LYS A  60     -167.47   -177.72                                   
REMARK 500 15 GLU A  61       32.81    -68.74                                   
REMARK 500 15 GLU A  62      -57.67   -162.21                                   
REMARK 500 15 ASN A  70       86.88   -161.34                                   
REMARK 500 15 LYS A  79      -88.21     47.83                                   
REMARK 500 15 MET A  80       90.12     15.21                                   
REMARK 500 15 PHE A  82       66.63   -163.28                                   
REMARK 500 15 LYS A  86      -85.09    -66.83                                   
REMARK 500 15 ASN A 103       -1.84   -151.32                                   
REMARK 500 16 LYS A   7       38.70    -69.23                                   
REMARK 500 16 LYS A   8      -42.16   -161.35                                   
REMARK 500 16 CYS A  17      -17.57   -143.22                                   
REMARK 500 16 THR A  19       24.30    -67.15                                   
REMARK 500 16 LYS A  22       13.05   -150.31                                   
REMARK 500 16 LYS A  27      -46.66   -143.11                                   
REMARK 500 16 THR A  28      -30.75   -154.06                                   
REMARK 500 16 ARG A  38        3.92    -63.58                                   
REMARK 500 16 LYS A  39       -0.76     70.58                                   
REMARK 500 16 THR A  40      -43.73     52.47                                   
REMARK 500 16 ALA A  43      119.02   -164.92                                   
REMARK 500 16 THR A  47       88.76   -154.79                                   
REMARK 500 16 THR A  58      128.61     57.38                                   
REMARK 500 16 LYS A  60      175.18    175.33                                   
REMARK 500 16 THR A  63      -31.07   -160.53                                   
REMARK 500 16 ASN A  70       77.05   -163.15                                   
REMARK 500 16 THR A  78      115.63    -36.68                                   
REMARK 500 16 MET A  80       92.13    -60.40                                   
REMARK 500 16 LYS A  86      -78.40    -67.37                                   
REMARK 500 16 ARG A  91        2.58    -64.84                                   
REMARK 500 16 GLU A  92       -5.40   -157.18                                   
REMARK 500 16 ASN A 103       -0.78   -153.34                                   
REMARK 500 17 VAL A  20      -35.91   -156.65                                   
REMARK 500 17 LYS A  22        7.35   -151.17                                   
REMARK 500 17 LYS A  25     -152.78    -77.13                                   
REMARK 500 17 LYS A  27      -25.86   -143.57                                   
REMARK 500 17 THR A  28      -21.27   -152.86                                   
REMARK 500 17 HIS A  33       87.65    -54.18                                   
REMARK 500 17 PHE A  36       76.41     75.52                                   
REMARK 500 17 ARG A  38      -84.17   -152.53                                   
REMARK 500 17 THR A  40     -132.72    -67.15                                   
REMARK 500 17 GLN A  42        3.52   -152.23                                   
REMARK 500 17 PHE A  46     -143.73     43.60                                   
REMARK 500 17 THR A  47      108.76   -164.50                                   
REMARK 500 17 LYS A  60      -44.98   -160.82                                   
REMARK 500 17 GLU A  61      -69.82   -170.03                                   
REMARK 500 17 ASN A  70      106.19   -163.45                                   
REMARK 500 17 MET A  80       79.10    -67.16                                   
REMARK 500 17 PHE A  82      -51.08   -161.49                                   
REMARK 500 17 ALA A  83       92.96     46.02                                   
REMARK 500 17 ILE A  85       82.94   -155.55                                   
REMARK 500 17 LYS A  86      -54.18     59.78                                   
REMARK 500 17 ASN A 103       21.09   -151.58                                   
REMARK 500 18 VAL A  20      -58.39   -144.48                                   
REMARK 500 18 GLU A  21        9.19    -62.31                                   
REMARK 500 18 LYS A  22       17.72   -151.86                                   
REMARK 500 18 LYS A  27      109.58   -165.01                                   
REMARK 500 18 THR A  28      -43.35     57.09                                   
REMARK 500 18 THR A  47       89.02   -154.18                                   
REMARK 500 18 ALA A  51      -59.35   -138.96                                   
REMARK 500 18 ASN A  52      -70.10    -54.88                                   
REMARK 500 18 ILE A  57        5.96    -56.93                                   
REMARK 500 18 THR A  58       87.80     50.59                                   
REMARK 500 18 GLU A  62       10.28    -67.89                                   
REMARK 500 18 THR A  63      -33.13   -158.21                                   
REMARK 500 18 ASN A  70       65.56   -161.64                                   
REMARK 500 18 MET A  80       97.91    -21.65                                   
REMARK 500 18 PHE A  82      -37.33   -164.23                                   
REMARK 500 18 ALA A  83       -8.70     46.31                                   
REMARK 500 18 LYS A  86      178.01     70.34                                   
REMARK 500 18 LYS A  87     -105.30     34.26                                   
REMARK 500 18 LYS A  88      -42.85   -178.86                                   
REMARK 500 18 LYS A 100      -70.91    -65.41                                   
REMARK 500 18 ASN A 103      -19.89   -152.52                                   
REMARK 500 19 VAL A  20      -82.24     34.12                                   
REMARK 500 19 GLU A  21        2.22    -65.27                                   
REMARK 500 19 LYS A  25       61.91    -67.36                                   
REMARK 500 19 HIS A  26      -63.99     70.33                                   
REMARK 500 19 LYS A  27      103.37     50.23                                   
REMARK 500 19 THR A  28      -25.63     58.30                                   
REMARK 500 19 ASN A  31        0.81     49.11                                   
REMARK 500 19 LEU A  35      -74.59   -120.95                                   
REMARK 500 19 PHE A  36       84.99    -64.88                                   
REMARK 500 19 THR A  40     -151.84    -60.78                                   
REMARK 500 19 GLN A  42       25.33    -69.25                                   
REMARK 500 19 TYR A  48      -61.23   -140.61                                   
REMARK 500 19 ASN A  52      -70.93    -51.87                                   
REMARK 500 19 LYS A  60     -162.57   -162.17                                   
REMARK 500 19 ASN A  70       98.37   -162.33                                   
REMARK 500 19 LYS A  79      -22.28     56.13                                   
REMARK 500 19 MET A  80      100.52    -34.76                                   
REMARK 500 19 PHE A  82      -41.62   -163.51                                   
REMARK 500 19 ALA A  83      -15.13     46.78                                   
REMARK 500 19 ILE A  85      -79.96    -78.96                                   
REMARK 500 19 LYS A  86      -52.76   -156.90                                   
REMARK 500 19 ALA A 101       24.58   -140.23                                   
REMARK 500 19 ASN A 103      -59.00   -159.64                                   
REMARK 500 20 GLN A  12      -63.74    -95.88                                   
REMARK 500 20 HIS A  18     -163.00   -102.78                                   
REMARK 500 20 THR A  19      -64.06   -138.15                                   
REMARK 500 20 VAL A  20      -25.40     40.97                                   
REMARK 500 20 GLU A  21      -61.33   -140.55                                   
REMARK 500 20 LYS A  27      -73.14   -144.44                                   
REMARK 500 20 LEU A  32      -31.63     58.27                                   
REMARK 500 20 HIS A  33       68.13     33.09                                   
REMARK 500 20 LEU A  35      -58.12     66.86                                   
REMARK 500 20 ARG A  38      -83.46    -87.79                                   
REMARK 500 20 THR A  47       86.36   -150.73                                   
REMARK 500 20 THR A  49     -138.31     45.36                                   
REMARK 500 20 ASP A  50      -65.69   -161.24                                   
REMARK 500 20 LYS A  55       81.88   -161.07                                   
REMARK 500 20 LYS A  60      -33.03   -178.31                                   
REMARK 500 20 GLU A  61      -61.31    166.46                                   
REMARK 500 20 ASN A  70       75.71   -161.80                                   
REMARK 500 20 LYS A  72       21.00    -68.84                                   
REMARK 500 20 LYS A  73      -30.75   -161.47                                   
REMARK 500 20 LYS A  79       26.60   -142.00                                   
REMARK 500 20 MET A  80      103.97    -55.80                                   
REMARK 500 20 PHE A  82      -63.29   -161.91                                   
REMARK 500 20 ALA A  83       -2.63     46.48                                   
REMARK 500 20 LYS A  86     -168.75    163.40                                   
REMARK 500 20 LYS A  88      -40.61   -171.50                                   
REMARK 500 20 ASN A 103      -22.32   -151.12                                   
REMARK 500 21 ALA A  15        2.93    -69.68                                   
REMARK 500 21 HIS A  18     -168.95   -108.35                                   
REMARK 500 21 THR A  19      -75.17   -137.33                                   
REMARK 500 21 VAL A  20      -56.94     45.58                                   
REMARK 500 21 LYS A  25       64.51   -162.01                                   
REMARK 500 21 HIS A  26      178.77     59.11                                   
REMARK 500 21 LYS A  27     -110.17   -150.82                                   
REMARK 500 21 LEU A  32      -16.59     57.60                                   
REMARK 500 21 HIS A  33       68.99     33.94                                   
REMARK 500 21 PHE A  36      130.09     76.37                                   
REMARK 500 21 ARG A  38     -169.93    -73.09                                   
REMARK 500 21 LYS A  39     -164.43    -77.43                                   
REMARK 500 21 THR A  40      -99.03   -107.30                                   
REMARK 500 21 GLN A  42      -14.27     46.42                                   
REMARK 500 21 ASP A  50     -178.19    -64.80                                   
REMARK 500 21 ALA A  51      -72.00     58.02                                   
REMARK 500 21 ILE A  57        2.72   -168.46                                   
REMARK 500 21 THR A  58      113.64     53.83                                   
REMARK 500 21 LYS A  60      -43.13   -174.43                                   
REMARK 500 21 GLU A  61      -64.01    165.69                                   
REMARK 500 21 ASN A  70       72.12   -161.32                                   
REMARK 500 21 LYS A  79       12.87   -141.41                                   
REMARK 500 21 MET A  80       93.02    -55.03                                   
REMARK 500 21 PHE A  82      -74.09   -162.18                                   
REMARK 500 21 ALA A  83      -67.94     46.73                                   
REMARK 500 21 LYS A  86      -78.10    161.45                                   
REMARK 500 21 LYS A  87      -83.59    -77.00                                   
REMARK 500 21 LYS A  88      -43.76    173.69                                   
REMARK 500 21 ASN A 103      -18.55   -152.99                                   
REMARK 500 22 ASP A   2     -113.56   -114.87                                   
REMARK 500 22 VAL A   3      -59.76   -161.51                                   
REMARK 500 22 CYS A  17      -26.59   -143.40                                   
REMARK 500 22 THR A  19      -82.68   -131.16                                   
REMARK 500 22 VAL A  20      -45.94     50.96                                   
REMARK 500 22 LYS A  25       73.11    -61.75                                   
REMARK 500 22 HIS A  26       77.18    -68.26                                   
REMARK 500 22 THR A  28      -28.63   -161.20                                   
REMARK 500 22 PRO A  30        6.45    -66.56                                   
REMARK 500 22 ASN A  31      159.74     61.77                                   
REMARK 500 22 HIS A  33       83.17    -66.29                                   
REMARK 500 22 LEU A  35     -179.84     63.57                                   
REMARK 500 22 PHE A  36       82.58     67.79                                   
REMARK 500 22 ARG A  38     -168.16    -77.62                                   
REMARK 500 22 ALA A  51      -77.95    -82.16                                   
REMARK 500 22 GLU A  61       46.82    -68.99                                   
REMARK 500 22 GLU A  62      -62.14   -162.35                                   
REMARK 500 22 ASN A  70       56.26   -160.09                                   
REMARK 500 22 LYS A  79      -18.88     59.28                                   
REMARK 500 22 ILE A  85       12.99    -68.51                                   
REMARK 500 22 LYS A  86       -0.26     59.40                                   
REMARK 500 22 LYS A  87      104.12   -160.27                                   
REMARK 500 22 ASN A 103      -15.63   -150.21                                   
REMARK 500 23 CYS A  17      -33.90   -143.54                                   
REMARK 500 23 THR A  19      117.25   -175.74                                   
REMARK 500 23 VAL A  20      -63.64   -143.74                                   
REMARK 500 23 LYS A  25       69.77   -161.68                                   
REMARK 500 23 HIS A  26       80.72     34.28                                   
REMARK 500 23 THR A  28      -23.49   -152.51                                   
REMARK 500 23 LEU A  32       68.48     67.53                                   
REMARK 500 23 HIS A  33       73.71    -57.88                                   
REMARK 500 23 LEU A  35     -163.79     54.10                                   
REMARK 500 23 GLN A  42        2.41     38.37                                   
REMARK 500 23 ALA A  43      104.25    -44.89                                   
REMARK 500 23 ASP A  50     -171.96    -65.11                                   
REMARK 500 23 ALA A  51      -67.13     59.10                                   
REMARK 500 23 LYS A  53        4.30   -158.70                                   
REMARK 500 23 ILE A  57       20.72    -54.98                                   
REMARK 500 23 THR A  58       99.27     55.64                                   
REMARK 500 23 ASN A  70       96.01   -161.58                                   
REMARK 500 23 THR A  78      -40.65     58.80                                   
REMARK 500 23 LYS A  79       -3.12     55.49                                   
REMARK 500 23 MET A  80       79.52    -64.59                                   
REMARK 500 23 PHE A  82      -60.60   -161.12                                   
REMARK 500 23 ALA A  83       91.73     45.14                                   
REMARK 500 23 LYS A  86      -66.27   -162.34                                   
REMARK 500 23 ASN A 103      -32.98   -150.37                                   
REMARK 500 24 CYS A  17      -47.13   -142.18                                   
REMARK 500 24 THR A  19      -76.49   -131.52                                   
REMARK 500 24 VAL A  20      -60.46     59.06                                   
REMARK 500 24 THR A  28      -26.80     56.36                                   
REMARK 500 24 PRO A  30     -128.71    -75.87                                   
REMARK 500 24 HIS A  33       77.06    -54.31                                   
REMARK 500 24 LEU A  35     -106.54     48.19                                   
REMARK 500 24 PHE A  36       39.70     33.86                                   
REMARK 500 24 ARG A  38      -88.43    -64.23                                   
REMARK 500 24 ILE A  57      -15.36    -49.19                                   
REMARK 500 24 THR A  58      128.48     58.39                                   
REMARK 500 24 GLU A  62      -71.27    -74.26                                   
REMARK 500 24 ASN A  70      110.50   -163.74                                   
REMARK 500 24 THR A  78       93.52     51.04                                   
REMARK 500 24 LYS A  79       16.07    -64.55                                   
REMARK 500 24 MET A  80       90.76    -69.76                                   
REMARK 500 24 ILE A  81       69.58    -66.34                                   
REMARK 500 24 PHE A  82      -42.94   -163.73                                   
REMARK 500 24 ALA A  83      -16.10     46.32                                   
REMARK 500 24 LYS A  86      -51.25   -176.85                                   
REMARK 500 24 ALA A 101       -9.00    -59.86                                   
REMARK 500 24 ASN A 103      -15.42   -150.68                                   
REMARK 500 25 CYS A  17       11.30   -145.34                                   
REMARK 500 25 VAL A  20      -41.88   -166.09                                   
REMARK 500 25 GLU A  21       82.71    -66.81                                   
REMARK 500 25 LYS A  22     -174.19     56.41                                   
REMARK 500 25 LYS A  25        8.39   -163.32                                   
REMARK 500 25 HIS A  26      -70.35     63.74                                   
REMARK 500 25 LYS A  27       97.57     43.02                                   
REMARK 500 25 THR A  28      -17.89     58.23                                   
REMARK 500 25 ASN A  31      158.00     43.56                                   
REMARK 500 25 HIS A  33       98.96    -57.28                                   
REMARK 500 25 GLN A  42      -19.49   -154.21                                   
REMARK 500 25 LYS A  55       16.58   -159.99                                   
REMARK 500 25 ILE A  57     -178.71   -170.23                                   
REMARK 500 25 LYS A  60      -78.27    -80.50                                   
REMARK 500 25 GLU A  61       -9.56    179.46                                   
REMARK 500 25 ASN A  70       74.63   -162.58                                   
REMARK 500 25 LYS A  79        2.29     55.47                                   
REMARK 500 25 MET A  80       81.45    -62.93                                   
REMARK 500 25 ILE A  81       90.26    -68.49                                   
REMARK 500 25 PHE A  82      -68.40   -161.60                                   
REMARK 500 25 ALA A  83       89.08     45.17                                   
REMARK 500 25 LYS A  86     -165.00    164.41                                   
REMARK 500 25 THR A  89      -54.34   -151.89                                   
REMARK 500 25 ASN A 103       51.73   -153.71                                   
REMARK 500 26 LYS A  13      -58.95   -136.53                                   
REMARK 500 26 CYS A  17      -27.55   -142.87                                   
REMARK 500 26 VAL A  20      -32.14   -166.26                                   
REMARK 500 26 LYS A  27      -34.82   -143.91                                   
REMARK 500 26 THR A  28      -21.17   -150.90                                   
REMARK 500 26 HIS A  33       88.61    -54.65                                   
REMARK 500 26 THR A  40      167.50     88.05                                   
REMARK 500 26 GLN A  42        4.87   -159.45                                   
REMARK 500 26 ALA A  43      108.98    -50.86                                   
REMARK 500 26 TYR A  48      -92.89   -157.76                                   
REMARK 500 26 THR A  49       -1.64   -145.80                                   
REMARK 500 26 ASP A  50      -95.84     45.46                                   
REMARK 500 26 ALA A  51      -87.18     30.00                                   
REMARK 500 26 ILE A  57       -1.44    -59.52                                   
REMARK 500 26 THR A  58       92.59     56.27                                   
REMARK 500 26 GLU A  61       35.36    -67.17                                   
REMARK 500 26 GLU A  62      -63.80   -160.89                                   
REMARK 500 26 ASN A  70       63.15   -161.47                                   
REMARK 500 26 MET A  80      101.83    -50.11                                   
REMARK 500 26 PHE A  82      -49.42   -163.58                                   
REMARK 500 26 LYS A  87      -68.96   -161.63                                   
REMARK 500 26 LYS A  88      -40.57    174.98                                   
REMARK 500 26 ASN A 103      -18.61   -154.08                                   
REMARK 500 27 CYS A  17      -19.29   -141.68                                   
REMARK 500 27 THR A  19       18.70    -69.69                                   
REMARK 500 27 LYS A  22       13.68   -150.28                                   
REMARK 500 27 HIS A  26       81.05    -64.90                                   
REMARK 500 27 THR A  28      -23.75   -155.07                                   
REMARK 500 27 PRO A  30       44.18    -83.24                                   
REMARK 500 27 ASN A  31       18.84     48.14                                   
REMARK 500 27 LEU A  32       64.60     33.37                                   
REMARK 500 27 HIS A  33       80.48    -54.11                                   
REMARK 500 27 LEU A  35     -148.80     53.78                                   
REMARK 500 27 PHE A  36       59.52     34.80                                   
REMARK 500 27 ARG A  38       74.26    -69.49                                   
REMARK 500 27 LYS A  39     -125.25     34.03                                   
REMARK 500 27 THR A  40      -79.62   -149.52                                   
REMARK 500 27 PHE A  46      100.90     32.80                                   
REMARK 500 27 THR A  47       90.25    -66.33                                   
REMARK 500 27 THR A  49       30.88    -74.42                                   
REMARK 500 27 ASP A  50      -69.02     45.73                                   
REMARK 500 27 ASN A  52      -70.05    -45.90                                   
REMARK 500 27 THR A  58      108.90     57.86                                   
REMARK 500 27 GLU A  62       15.01    -68.67                                   
REMARK 500 27 THR A  63      -39.26   -157.73                                   
REMARK 500 27 ASN A  70       79.31   -163.23                                   
REMARK 500 27 LYS A  72       24.88    -67.78                                   
REMARK 500 27 LYS A  73      -28.80   -160.91                                   
REMARK 500 27 LYS A  79      -67.14     54.50                                   
REMARK 500 27 MET A  80       85.17     13.53                                   
REMARK 500 27 PHE A  82      -51.83   -162.95                                   
REMARK 500 27 ALA A  83       57.60     35.15                                   
REMARK 500 27 LYS A  87     -103.53     40.21                                   
REMARK 500 27 LYS A  88      -32.95   -163.17                                   
REMARK 500 27 ASN A 103      -13.48   -151.02                                   
REMARK 500 28 CYS A  17      -40.57   -143.63                                   
REMARK 500 28 THR A  19      -55.07   -154.80                                   
REMARK 500 28 VAL A  20      -71.75     61.20                                   
REMARK 500 28 HIS A  26       62.17    -64.27                                   
REMARK 500 28 THR A  28       -1.03   -154.40                                   
REMARK 500 28 ASN A  31      149.12     64.32                                   
REMARK 500 28 LEU A  32       50.00    -83.54                                   
REMARK 500 28 HIS A  33       98.45    -54.46                                   
REMARK 500 28 PHE A  36       68.25     71.38                                   
REMARK 500 28 GLN A  42      166.83     65.32                                   
REMARK 500 28 ALA A  43      167.38    162.36                                   
REMARK 500 28 PRO A  44     -143.36    -79.77                                   
REMARK 500 28 ASP A  50     -111.24    -75.48                                   
REMARK 500 28 ALA A  51      -87.34     35.81                                   
REMARK 500 28 GLU A  61       42.91    -69.74                                   
REMARK 500 28 GLU A  62      -66.36   -160.23                                   
REMARK 500 28 ASN A  70       60.73   -160.40                                   
REMARK 500 28 LYS A  72       38.20    -70.63                                   
REMARK 500 28 LYS A  73      -49.52   -161.07                                   
REMARK 500 28 LYS A  79      -63.26     62.78                                   
REMARK 500 28 MET A  80       91.29     10.27                                   
REMARK 500 28 PHE A  82      -49.46   -163.29                                   
REMARK 500 28 ALA A  83       78.62     34.83                                   
REMARK 500 28 LYS A  86      -87.20    -76.36                                   
REMARK 500 28 LYS A  88      -61.41    174.57                                   
REMARK 500 29 CYS A  17      -15.29   -142.46                                   
REMARK 500 29 VAL A  20      -49.45   -140.90                                   
REMARK 500 29 LYS A  22       15.56   -150.15                                   
REMARK 500 29 HIS A  26      -64.79     64.26                                   
REMARK 500 29 LYS A  27      -48.57     61.17                                   
REMARK 500 29 THR A  28       -7.42   -151.77                                   
REMARK 500 29 ASN A  31      162.10     47.14                                   
REMARK 500 29 HIS A  33     -174.01    -65.60                                   
REMARK 500 29 LEU A  35     -165.34   -128.45                                   
REMARK 500 29 PHE A  36      -17.38     63.40                                   
REMARK 500 29 GLN A  42       49.28    -71.19                                   
REMARK 500 29 PRO A  44       46.55    -76.63                                   
REMARK 500 29 ASP A  50     -159.66    -75.13                                   
REMARK 500 29 ALA A  51      -69.49     58.38                                   
REMARK 500 29 ILE A  57       10.76    -40.64                                   
REMARK 500 29 THR A  58      109.67     57.03                                   
REMARK 500 29 ASN A  70       84.59   -162.99                                   
REMARK 500 29 LYS A  79      -82.69     58.29                                   
REMARK 500 29 MET A  80       95.47     31.25                                   
REMARK 500 29 ILE A  81       45.59    -71.69                                   
REMARK 500 29 PHE A  82       86.07   -163.45                                   
REMARK 500 29 ASN A 103       -7.42   -153.45                                   
REMARK 500 30 CYS A  17      -27.48   -143.34                                   
REMARK 500 30 HIS A  18     -161.68   -107.49                                   
REMARK 500 30 THR A  19      -61.79   -151.30                                   
REMARK 500 30 VAL A  20      -48.85     51.51                                   
REMARK 500 30 HIS A  26       73.96   -151.77                                   
REMARK 500 30 THR A  28      -29.91   -152.16                                   
REMARK 500 30 HIS A  33       91.29    -52.36                                   
REMARK 500 30 LEU A  35     -176.33     65.75                                   
REMARK 500 30 PHE A  36       83.47     55.83                                   
REMARK 500 30 ARG A  38     -139.21    -86.94                                   
REMARK 500 30 PRO A  44     -107.74    -82.45                                   
REMARK 500 30 THR A  49     -153.37   -156.99                                   
REMARK 500 30 ALA A  51      -32.14     64.55                                   
REMARK 500 30 ILE A  57        3.14    -31.96                                   
REMARK 500 30 THR A  58      104.13     56.21                                   
REMARK 500 30 LYS A  60      -43.29   -175.42                                   
REMARK 500 30 GLU A  61      -62.36    163.29                                   
REMARK 500 30 ASN A  70       61.65   -160.42                                   
REMARK 500 30 THR A  78      -39.03   -138.44                                   
REMARK 500 30 LYS A  79      -65.74     60.27                                   
REMARK 500 30 MET A  80       82.19     20.46                                   
REMARK 500 30 ILE A  81       74.25    -69.50                                   
REMARK 500 30 PHE A  82      -40.23   -163.51                                   
REMARK 500 30 ALA A  83       82.60     34.57                                   
REMARK 500 30 ILE A  85       30.37   -143.33                                   
REMARK 500 30 ASN A 103      -23.60   -151.20                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ASN A  103     GLU A  104          1       149.67                    
REMARK 500 ASN A  103     GLU A  104          2       124.22                    
REMARK 500 ASP A    2     VAL A    3          3       143.76                    
REMARK 500 THR A   49     ASP A   50          7      -146.19                    
REMARK 500 GLY A    1     ASP A    2          8      -144.78                    
REMARK 500 GLY A    1     ASP A    2         10      -139.45                    
REMARK 500 LYS A   55     GLY A   56         10       148.47                    
REMARK 500 GLY A    1     ASP A    2         15      -149.05                    
REMARK 500 HIS A   33     GLY A   34         16       149.61                    
REMARK 500 GLU A   92     ASP A   93         16       140.84                    
REMARK 500 ASP A    2     VAL A    3         18       145.82                    
REMARK 500 ASN A  103     GLU A  104         19       134.09                    
REMARK 500 ILE A   85     LYS A   86         21       146.03                    
REMARK 500 PRO A   30     ASN A   31         22      -147.39                    
REMARK 500 LYS A   53     ASN A   54         23       138.03                    
REMARK 500 THR A   40     GLY A   41         24       145.43                    
REMARK 500 THR A   28     GLY A   29         26       149.02                    
REMARK 500 GLY A    1     ASP A    2         27      -149.02                    
REMARK 500 PRO A   30     ASN A   31         28      -144.65                    
REMARK 500 ALA A   43     PRO A   44         28       147.00                    
REMARK 500 ASN A  103     GLU A  104         28      -140.71                    
REMARK 500 PRO A   30     ASN A   31         29      -149.41                    
REMARK 500 GLY A   56     ILE A   57         30      -135.23                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  1 ARG A  38         0.12    SIDE_CHAIN                              
REMARK 500  2 TYR A  48         0.11    SIDE_CHAIN                              
REMARK 500  2 ARG A  91         0.09    SIDE_CHAIN                              
REMARK 500  3 TYR A  48         0.08    SIDE_CHAIN                              
REMARK 500  3 ARG A  91         0.14    SIDE_CHAIN                              
REMARK 500  4 ARG A  91         0.09    SIDE_CHAIN                              
REMARK 500  5 TYR A  48         0.08    SIDE_CHAIN                              
REMARK 500  6 TYR A  48         0.20    SIDE_CHAIN                              
REMARK 500  7 TYR A  48         0.11    SIDE_CHAIN                              
REMARK 500  8 TYR A  48         0.08    SIDE_CHAIN                              
REMARK 500  9 TYR A  48         0.11    SIDE_CHAIN                              
REMARK 500 11 ARG A  38         0.08    SIDE_CHAIN                              
REMARK 500 11 ARG A  91         0.11    SIDE_CHAIN                              
REMARK 500 11 TYR A  97         0.09    SIDE_CHAIN                              
REMARK 500 12 HIS A  18         0.09    SIDE_CHAIN                              
REMARK 500 12 ARG A  91         0.13    SIDE_CHAIN                              
REMARK 500 13 ARG A  38         0.13    SIDE_CHAIN                              
REMARK 500 13 TYR A  48         0.09    SIDE_CHAIN                              
REMARK 500 13 TYR A  74         0.07    SIDE_CHAIN                              
REMARK 500 13 ARG A  91         0.09    SIDE_CHAIN                              
REMARK 500 14 TYR A  48         0.09    SIDE_CHAIN                              
REMARK 500 15 PHE A  36         0.10    SIDE_CHAIN                              
REMARK 500 16 ARG A  38         0.08    SIDE_CHAIN                              
REMARK 500 16 ARG A  91         0.07    SIDE_CHAIN                              
REMARK 500 17 PHE A  46         0.08    SIDE_CHAIN                              
REMARK 500 18 TYR A  48         0.09    SIDE_CHAIN                              
REMARK 500 18 ARG A  91         0.09    SIDE_CHAIN                              
REMARK 500 19 ARG A  38         0.22    SIDE_CHAIN                              
REMARK 500 19 TYR A  48         0.07    SIDE_CHAIN                              
REMARK 500 19 ARG A  91         0.13    SIDE_CHAIN                              
REMARK 500 20 ARG A  38         0.14    SIDE_CHAIN                              
REMARK 500 20 TYR A  97         0.09    SIDE_CHAIN                              
REMARK 500 21 ARG A  91         0.11    SIDE_CHAIN                              
REMARK 500 22 ARG A  38         0.12    SIDE_CHAIN                              
REMARK 500 22 TYR A  48         0.10    SIDE_CHAIN                              
REMARK 500 22 ARG A  91         0.08    SIDE_CHAIN                              
REMARK 500 23 ARG A  38         0.10    SIDE_CHAIN                              
REMARK 500 23 TYR A  48         0.10    SIDE_CHAIN                              
REMARK 500 23 ARG A  91         0.08    SIDE_CHAIN                              
REMARK 500 25 PHE A  36         0.10    SIDE_CHAIN                              
REMARK 500 25 ARG A  38         0.18    SIDE_CHAIN                              
REMARK 500 25 TYR A  48         0.13    SIDE_CHAIN                              
REMARK 500 25 ARG A  91         0.12    SIDE_CHAIN                              
REMARK 500 26 ARG A  38         0.14    SIDE_CHAIN                              
REMARK 500 27 ARG A  38         0.13    SIDE_CHAIN                              
REMARK 500 28 TYR A  48         0.07    SIDE_CHAIN                              
REMARK 500 28 ARG A  91         0.10    SIDE_CHAIN                              
REMARK 500 30 ARG A  38         0.08    SIDE_CHAIN                              
REMARK 500 30 TYR A  48         0.07    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 HEC A 105  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  18   NE2                                                    
REMARK 620 2 MET A  80   SD  174.0                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 105                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1LC1   RELATED DB: PDB                                   
REMARK 900 THIS ENTRY CONTAINS THE PROTEIN STRUCTURE OF THE SAME                
REMARK 900 PROTEIN AND SAME CONDITIONS, NMR AVERAGED SOLUTION STRUCTURE         
DBREF  1LC2 A    1   104  UNP    P00004   CYC_HORSE        1    104             
SEQRES   1 A  104  GLY ASP VAL GLU LYS GLY LYS LYS ILE PHE VAL GLN LYS          
SEQRES   2 A  104  CYS ALA GLN CYS HIS THR VAL GLU LYS GLY GLY LYS HIS          
SEQRES   3 A  104  LYS THR GLY PRO ASN LEU HIS GLY LEU PHE GLY ARG LYS          
SEQRES   4 A  104  THR GLY GLN ALA PRO GLY PHE THR TYR THR ASP ALA ASN          
SEQRES   5 A  104  LYS ASN LYS GLY ILE THR TRP LYS GLU GLU THR LEU MET          
SEQRES   6 A  104  GLU TYR LEU GLU ASN PRO LYS LYS TYR ILE PRO GLY THR          
SEQRES   7 A  104  LYS MET ILE PHE ALA GLY ILE LYS LYS LYS THR GLU ARG          
SEQRES   8 A  104  GLU ASP LEU ILE ALA TYR LEU LYS LYS ALA THR ASN GLU          
HET    HEC  A 105      75                                                       
HETNAM     HEC HEME C                                                           
FORMUL   2  HEC    C34 H34 FE N4 O4                                             
HELIX    1   1 ASP A    2  CYS A   14  1                                  13    
HELIX    2   2 ASP A   50  GLY A   56  1                                   7    
HELIX    3   3 GLU A   62  ASN A   70  1                                   9    
HELIX    4   4 ASN A   70  ILE A   75  1                                   6    
HELIX    5   5 LYS A   87  LYS A   99  1                                  13    
LINK        FE   HEC A 105                 NE2 HIS A  18     1555   1555  1.98  
LINK        FE   HEC A 105                 SD  MET A  80     1555   1555  2.67  
LINK         CAB HEC A 105                 SG  CYS A  14     1555   1555  1.80  
LINK         CAC HEC A 105                 SG  CYS A  17     1555   1555  1.82  
SITE     1 AC1 20 PHE A  10  LYS A  13  CYS A  14  CYS A  17                    
SITE     2 AC1 20 HIS A  18  THR A  28  PRO A  30  LEU A  35                    
SITE     3 AC1 20 THR A  40  THR A  49  ASN A  52  TRP A  59                    
SITE     4 AC1 20 LEU A  64  TYR A  67  LEU A  68  THR A  78                    
SITE     5 AC1 20 LYS A  79  MET A  80  PHE A  82  LEU A  94                    
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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