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Entry: 1BA9
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HEADER    OXIDOREDUCTASE                          24-APR-98   1BA9              
TITLE     THE SOLUTION STRUCTURE OF REDUCED MONOMERIC SUPEROXIDE                
TITLE    2 DISMUTASE, NMR, 36 STRUCTURES                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SOD;                                                        
COMPND   5 EC: 1.15.1.1;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSOD;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: TOPP 1 (STRATAGENE);                       
SOURCE   9 EXPRESSION_SYSTEM_CELLULAR_LOCATION: PERIPLASM;                      
SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: PBR322;                               
SOURCE  11 EXPRESSION_SYSTEM_GENE: HSOD                                         
KEYWDS    OXIDOREDUCTASE, SUPEROXIDE DISMUTASE, COPPER-ZINC ENZYME,             
KEYWDS   2 DISMUTATION OF UPEROXIDE RADICALS TO MOLECULAR OXYGEN AND            
KEYWDS   3 HYDROGEN PEROXIDE                                                    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    36                                                                    
AUTHOR    L.BANCI,M.BENEDETTO,I.BERTINI,R.DEL CONTE,M.PICCIOLI,                 
AUTHOR   2 M.S.VIEZZOLI                                                         
REVDAT   2   24-FEB-09 1BA9    1       VERSN                                    
REVDAT   1   16-SEP-98 1BA9    0                                                
JRNL        AUTH   L.BANCI,M.BENEDETTO,I.BERTINI,R.DEL CONTE,                   
JRNL        AUTH 2 M.PICCIOLI,M.S.VIEZZOLI                                      
JRNL        TITL   SOLUTION STRUCTURE OF REDUCED MONOMERIC Q133M2               
JRNL        TITL 2 COPPER, ZINC SUPEROXIDE DISMUTASE (SOD). WHY IS              
JRNL        TITL 3 SOD A DIMERIC ENZYME?.                                       
JRNL        REF    BIOCHEMISTRY                  V.  37 11780 1998              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9718300                                                      
JRNL        DOI    10.1021/BI9803473                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 4.0                                            
REMARK   3   AUTHORS     : PEARLMAN,CASE,CALDWELL                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN        
REMARK   3  THE JRNL CITATION ABOVE.                                            
REMARK   4                                                                      
REMARK   4 1BA9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5                                  
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : H2O AND D2O                        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3DHNCA, 3DHN(CO)CA, 3DHNCAHA,      
REMARK 210                                   3DHN(CO)CAHA, 3DHNCO, (HCA)        
REMARK 210                                   CO(CA)NH, 3DHNHA, H(C)CH-          
REMARK 210                                   TOCSY, (H)CCH-TOCSY, (H)C(CO)      
REMARK 210                                   NH-TOCSY, 1H-NOESY, 1H-15N-        
REMARK 210                                   HSQC, 15N-NOESY-HSQC, 13C-         
REMARK 210                                   NOESY-HSQC                         
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AMX 600, DRX 600, AVANCE 800       
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XEASY (ETH (ETH, ZURICH)           
REMARK 210   METHOD USED                   : TORTION ANGLES DYNAMIC (DYANA)     
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 36                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 36                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY ON 13C, 15N LABELED SOD.                               
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  5 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =  -5.5 DEGREES          
REMARK 500 17 ARG A  79   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.4 DEGREES          
REMARK 500 20 HIS A 120   CB  -  CG  -  CD2 ANGL. DEV. =  -9.8 DEGREES          
REMARK 500 29 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =  -5.5 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 LYS A   3       88.98   -175.39                                   
REMARK 500  1 LYS A  23      -60.99     66.66                                   
REMARK 500  1 SER A  34      103.21   -161.03                                   
REMARK 500  1 GLU A  49      -82.73    -34.05                                   
REMARK 500  1 THR A  58      -38.75    -35.03                                   
REMARK 500  1 ALA A  60       74.22   -170.67                                   
REMARK 500  1 LEU A  84       44.18    -83.89                                   
REMARK 500  1 SER A  98       95.62   -168.86                                   
REMARK 500  1 ILE A 104     -169.33    -76.15                                   
REMARK 500  1 SER A 105      -19.53   -148.03                                   
REMARK 500  1 LEU A 106       -4.33     66.92                                   
REMARK 500  1 SER A 107       85.91    170.69                                   
REMARK 500  1 HIS A 110       45.57    -94.52                                   
REMARK 500  1 SER A 111      109.24    -46.06                                   
REMARK 500  2 VAL A  14      107.44    -41.19                                   
REMARK 500  2 LYS A  23      -58.64     74.25                                   
REMARK 500  2 GLU A  49     -153.57    -78.77                                   
REMARK 500  2 GLU A  50      -62.82     69.11                                   
REMARK 500  2 GLU A  51      154.18     69.00                                   
REMARK 500  2 ASP A  52       73.20      8.50                                   
REMARK 500  2 ASN A  53      -41.31   -157.33                                   
REMARK 500  2 CYS A  57       18.31     59.85                                   
REMARK 500  2 THR A  58      -75.45    -71.59                                   
REMARK 500  2 PRO A  66      -70.94    -84.82                                   
REMARK 500  2 SER A  98       98.06   -163.33                                   
REMARK 500  2 LEU A 106      -23.83     72.52                                   
REMARK 500  2 SER A 107       89.11   -169.00                                   
REMARK 500  2 HIS A 110       48.57    -84.26                                   
REMARK 500  2 SER A 111      100.56    -57.98                                   
REMARK 500  2 GLN A 133      -72.27    -53.14                                   
REMARK 500  3 LYS A   3       78.00   -159.30                                   
REMARK 500  3 VAL A  14      101.63    -58.99                                   
REMARK 500  3 GLN A  22      -67.72   -166.96                                   
REMARK 500  3 LYS A  23      -52.37     67.45                                   
REMARK 500  3 SER A  34      101.75   -163.12                                   
REMARK 500  3 LEU A  38     -167.19    -70.69                                   
REMARK 500  3 GLU A  50      168.48     80.65                                   
REMARK 500  3 GLU A  51     -103.08   -154.37                                   
REMARK 500  3 ASN A  53      -40.67   -162.18                                   
REMARK 500  3 THR A  54       46.43    -75.20                                   
REMARK 500  3 SER A  68       99.48     77.66                                   
REMARK 500  3 LEU A  84       38.96    -95.08                                   
REMARK 500  3 SER A  98       81.47   -166.32                                   
REMARK 500  3 VAL A 103      -63.09    -94.24                                   
REMARK 500  3 LEU A 106       43.52   -102.15                                   
REMARK 500  3 SER A 111       91.44    -17.80                                   
REMARK 500  3 ASP A 125        5.68    -68.78                                   
REMARK 500  3 GLN A 133      -73.72    -50.59                                   
REMARK 500  4 VAL A  14      102.72    -43.56                                   
REMARK 500  4 LYS A  23      -50.60     71.29                                   
REMARK 500  4 SER A  25      -58.61     70.21                                   
REMARK 500  4 GLU A  50      -47.02    164.50                                   
REMARK 500  4 GLU A  51      -68.01     68.69                                   
REMARK 500  4 ASN A  53       42.88    -80.77                                   
REMARK 500  4 SER A  59      -79.56     60.46                                   
REMARK 500  4 ALA A  60     -137.33     45.80                                   
REMARK 500  4 LEU A  67       20.49   -159.88                                   
REMARK 500  4 SER A  68       44.58    -97.12                                   
REMARK 500  4 ARG A  69     -152.16     68.62                                   
REMARK 500  4 ARG A  79      123.22    169.47                                   
REMARK 500  4 HIS A  80     -177.88    -68.96                                   
REMARK 500  4 ASP A  83       69.58   -107.94                                   
REMARK 500  4 VAL A  87     -158.33   -117.10                                   
REMARK 500  4 SER A  98       99.64   -164.70                                   
REMARK 500  4 SER A 107     -135.55    -76.76                                   
REMARK 500  4 SER A 111      117.57    -36.18                                   
REMARK 500  5 LYS A   9      114.04   -170.49                                   
REMARK 500  5 ASP A  11      -70.36   -136.95                                   
REMARK 500  5 LYS A  23      -60.89     67.91                                   
REMARK 500  5 SER A  25      -36.52     74.31                                   
REMARK 500  5 LEU A  38     -174.45    -68.80                                   
REMARK 500  5 GLU A  49     -162.43    -71.69                                   
REMARK 500  5 GLU A  50     -175.91     63.70                                   
REMARK 500  5 GLU A  51      -53.73   -161.41                                   
REMARK 500  5 ASP A  52       89.17   -150.52                                   
REMARK 500  5 ASN A  53      -47.66   -161.88                                   
REMARK 500  5 THR A  54       65.82    -69.43                                   
REMARK 500  5 CYS A  57      -34.20   -178.07                                   
REMARK 500  5 SER A  59      -72.92     68.20                                   
REMARK 500  5 ARG A  79      142.71    167.19                                   
REMARK 500  5 HIS A  80     -122.41    -76.72                                   
REMARK 500  5 VAL A  81      -65.26   -107.57                                   
REMARK 500  5 LEU A  84       50.55    -95.40                                   
REMARK 500  5 VAL A  87     -156.16   -119.48                                   
REMARK 500  5 SER A  98       87.84   -163.46                                   
REMARK 500  5 VAL A 103      -65.00   -101.21                                   
REMARK 500  5 ASP A 109      -61.75     78.76                                   
REMARK 500  5 SER A 111      102.75    -32.20                                   
REMARK 500  5 LEU A 126       45.63     39.17                                   
REMARK 500  5 GLN A 133      -70.93    -48.61                                   
REMARK 500  6 VAL A  14      109.77    -44.98                                   
REMARK 500  6 LYS A  23      -49.05     74.49                                   
REMARK 500  6 ASN A  26       34.04   -161.01                                   
REMARK 500  6 SER A  34       92.45   -160.42                                   
REMARK 500  6 LEU A  38     -149.75   -111.17                                   
REMARK 500  6 GLU A  51      -66.67   -139.97                                   
REMARK 500  6 ASN A  53       46.07    -77.39                                   
REMARK 500  6 CYS A  57       28.23     45.05                                   
REMARK 500  6 THR A  58      -66.60    -98.60                                   
REMARK 500  6 SER A  59      -85.25    -73.45                                   
REMARK 500  6 ALA A  60     -143.31     52.06                                   
REMARK 500  6 ARG A  79      133.18    164.79                                   
REMARK 500  6 ASP A  83       73.12   -102.49                                   
REMARK 500  6 LEU A  84       47.44    -88.27                                   
REMARK 500  6 SER A  98       96.68   -163.79                                   
REMARK 500  6 VAL A 103      -58.70   -144.48                                   
REMARK 500  6 ASP A 109      -60.49     66.36                                   
REMARK 500  6 HIS A 110       42.49    -73.74                                   
REMARK 500  6 GLN A 133      -71.05    -52.56                                   
REMARK 500  7 THR A   2     -147.89     68.02                                   
REMARK 500  7 VAL A  14      106.76    -38.52                                   
REMARK 500  7 GLN A  22      -55.04   -128.76                                   
REMARK 500  7 LYS A  23      -53.14     70.25                                   
REMARK 500  7 SER A  34       94.80   -165.02                                   
REMARK 500  7 GLU A  51     -133.48     51.22                                   
REMARK 500  7 ASN A  53      -51.59   -157.27                                   
REMARK 500  7 THR A  58      -68.51   -149.21                                   
REMARK 500  7 SER A  98       81.26   -170.47                                   
REMARK 500  7 VAL A 103      -58.42   -127.23                                   
REMARK 500  7 ASP A 109      -86.38    -17.71                                   
REMARK 500  7 SER A 111       93.10    -17.75                                   
REMARK 500  7 GLN A 133      -71.95    -49.46                                   
REMARK 500  8 VAL A  14      106.84    -52.19                                   
REMARK 500  8 GLN A  22      -66.77    -90.44                                   
REMARK 500  8 LYS A  23      -49.03     64.80                                   
REMARK 500  8 SER A  25      -50.43     75.05                                   
REMARK 500  8 ASN A  26       41.93   -142.93                                   
REMARK 500  8 SER A  34       87.25   -163.12                                   
REMARK 500  8 LYS A  36       89.44   -152.08                                   
REMARK 500  8 LEU A  38     -178.84    -59.86                                   
REMARK 500  8 GLU A  49     -150.16    -71.61                                   
REMARK 500  8 GLU A  50     -143.71     37.07                                   
REMARK 500  8 GLU A  51      -82.06    164.85                                   
REMARK 500  8 ASN A  53      -42.53   -158.10                                   
REMARK 500  8 CYS A  57      -55.23     72.74                                   
REMARK 500  8 SER A  59        4.60     83.76                                   
REMARK 500  8 ARG A  79      123.49    174.68                                   
REMARK 500  8 ASP A  83       75.16   -103.94                                   
REMARK 500  8 LEU A  84       43.29    -84.37                                   
REMARK 500  8 SER A  98       64.74   -167.67                                   
REMARK 500  8 SER A 111      106.82    -44.27                                   
REMARK 500  8 GLN A 133      -74.63    -49.10                                   
REMARK 500  9 LYS A  23      -52.14     73.13                                   
REMARK 500  9 GLU A  51      -73.86   -124.41                                   
REMARK 500  9 SER A  59       88.21    169.39                                   
REMARK 500  9 ALA A  60      -88.40    -94.00                                   
REMARK 500  9 ARG A  79      120.26    154.28                                   
REMARK 500  9 HIS A  80      -80.95    -62.37                                   
REMARK 500  9 VAL A  81      -64.31   -137.81                                   
REMARK 500  9 ASP A  83       78.09   -107.12                                   
REMARK 500  9 VAL A  87     -165.58   -103.46                                   
REMARK 500  9 SER A  98       86.54   -172.14                                   
REMARK 500  9 SER A 105     -179.92    177.97                                   
REMARK 500  9 SER A 111      106.94    -25.38                                   
REMARK 500  9 ALA A 152       47.57    -88.34                                   
REMARK 500 10 THR A   2       69.66   -152.64                                   
REMARK 500 10 GLN A  22      -43.81   -152.87                                   
REMARK 500 10 LYS A  23      -50.56     76.17                                   
REMARK 500 10 SER A  25      -39.87     74.94                                   
REMARK 500 10 SER A  34       94.81   -162.90                                   
REMARK 500 10 GLU A  51      101.95   -162.74                                   
REMARK 500 10 ASP A  52       66.78     29.85                                   
REMARK 500 10 ASN A  53      -54.61   -137.75                                   
REMARK 500 10 THR A  54       67.06    -69.64                                   
REMARK 500 10 SER A  59       51.21    176.45                                   
REMARK 500 10 ALA A  60     -115.84    -81.20                                   
REMARK 500 10 PRO A  62     -165.14    -79.97                                   
REMARK 500 10 LEU A  67       31.94   -170.70                                   
REMARK 500 10 SER A  68     -128.30    -97.00                                   
REMARK 500 10 ARG A  79      133.66    165.09                                   
REMARK 500 10 LEU A  84       43.39    -93.86                                   
REMARK 500 10 SER A  98       91.39   -167.58                                   
REMARK 500 10 SER A 111       92.97    -19.97                                   
REMARK 500 10 GLU A 132      -64.71    -27.91                                   
REMARK 500 11 THR A   2     -162.70    -79.07                                   
REMARK 500 11 GLN A  22      -56.08   -149.45                                   
REMARK 500 11 LYS A  23      -50.97     69.58                                   
REMARK 500 11 SER A  25      -44.03     81.31                                   
REMARK 500 11 LYS A  36       87.00   -155.76                                   
REMARK 500 11 LEU A  38     -168.14    -72.02                                   
REMARK 500 11 GLU A  50      174.92     80.25                                   
REMARK 500 11 ASP A  52       65.59     27.51                                   
REMARK 500 11 ASN A  53      -47.58   -161.86                                   
REMARK 500 11 THR A  58      -87.28    -89.68                                   
REMARK 500 11 ARG A  79      138.56    173.76                                   
REMARK 500 11 LEU A  84       43.63    -85.92                                   
REMARK 500 11 SER A  98       95.90   -164.96                                   
REMARK 500 11 VAL A 103      -55.41   -134.10                                   
REMARK 500 11 ASP A 109      -35.63     69.88                                   
REMARK 500 11 SER A 111      104.20    -33.58                                   
REMARK 500 11 GLU A 132      -65.64    -28.27                                   
REMARK 500 12 GLN A  22      -66.31   -163.63                                   
REMARK 500 12 LYS A  23      -50.87     67.37                                   
REMARK 500 12 ASN A  26       38.91   -140.58                                   
REMARK 500 12 GLU A  50     -175.96     76.12                                   
REMARK 500 12 GLU A  51      -81.82   -152.36                                   
REMARK 500 12 ASN A  53      -54.02   -168.58                                   
REMARK 500 12 THR A  58      -60.64   -122.20                                   
REMARK 500 12 PRO A  62     -160.91    -77.36                                   
REMARK 500 12 SER A  68       52.91     82.24                                   
REMARK 500 12 HIS A  80      -76.14    -53.83                                   
REMARK 500 12 VAL A  81      -71.27   -152.66                                   
REMARK 500 12 SER A  98       90.07   -170.30                                   
REMARK 500 12 SER A 107     -169.23   -172.74                                   
REMARK 500 12 ASP A 109      -53.06   -162.73                                   
REMARK 500 12 HIS A 110       34.75    -69.57                                   
REMARK 500 12 SER A 111      105.42    -56.88                                   
REMARK 500 13 GLN A  22      -56.58   -135.88                                   
REMARK 500 13 LYS A  23      -52.61     72.80                                   
REMARK 500 13 SER A  34      100.21   -160.57                                   
REMARK 500 13 GLU A  50      -47.38     69.98                                   
REMARK 500 13 GLU A  51      -63.15     73.15                                   
REMARK 500 13 CYS A  57       15.21   -142.42                                   
REMARK 500 13 SER A  59      -51.16    178.19                                   
REMARK 500 13 ALA A  60      -78.10    -42.54                                   
REMARK 500 13 SER A  68       59.68     71.58                                   
REMARK 500 13 ARG A  79      138.72    159.32                                   
REMARK 500 13 HIS A  80      -99.64    -68.73                                   
REMARK 500 13 VAL A  81      -72.57   -124.94                                   
REMARK 500 13 SER A  98       95.50   -164.50                                   
REMARK 500 13 VAL A 103      -57.05   -131.67                                   
REMARK 500 13 LEU A 106       36.26    -93.37                                   
REMARK 500 13 ASP A 109      -53.87   -163.02                                   
REMARK 500 13 HIS A 110       28.56    -70.83                                   
REMARK 500 13 SER A 111       95.00    -38.09                                   
REMARK 500 13 GLU A 121      -70.15    -65.54                                   
REMARK 500 13 THR A 137      -23.40   -141.10                                   
REMARK 500 14 VAL A  14      103.88    -43.19                                   
REMARK 500 14 GLN A  22       77.25   -153.89                                   
REMARK 500 14 LYS A  36       88.17   -155.09                                   
REMARK 500 14 LEU A  38     -178.81    -69.97                                   
REMARK 500 14 ASP A  52      106.84    -42.41                                   
REMARK 500 14 CYS A  57       88.79     42.36                                   
REMARK 500 14 THR A  58      -51.46   -152.03                                   
REMARK 500 14 SER A  59      -77.88   -148.72                                   
REMARK 500 14 ALA A  60     -105.74     30.81                                   
REMARK 500 14 PRO A  62     -169.51    -73.50                                   
REMARK 500 14 SER A  68       74.65     67.93                                   
REMARK 500 14 ARG A  79      134.82    172.36                                   
REMARK 500 14 HIS A  80      -95.03    -64.66                                   
REMARK 500 14 VAL A  81      -72.53   -130.98                                   
REMARK 500 14 VAL A  87     -162.97   -102.92                                   
REMARK 500 14 SER A  98       81.38   -163.98                                   
REMARK 500 14 SER A 107     -158.95   -160.54                                   
REMARK 500 14 ASP A 109      -60.15   -165.56                                   
REMARK 500 14 SER A 111       97.49    -26.77                                   
REMARK 500 14 HIS A 120      161.51     52.55                                   
REMARK 500 14 ASP A 125       21.96    -74.46                                   
REMARK 500 14 GLN A 133      -82.18    -43.91                                   
REMARK 500 14 SER A 142     -169.13    -75.30                                   
REMARK 500 15 LYS A   9      113.31   -166.10                                   
REMARK 500 15 ASP A  11      -65.72   -130.15                                   
REMARK 500 15 VAL A  14       98.33    -52.97                                   
REMARK 500 15 GLN A  22       66.51   -106.11                                   
REMARK 500 15 GLU A  24      -30.23    178.39                                   
REMARK 500 15 SER A  25      -51.87     81.82                                   
REMARK 500 15 SER A  34       99.87   -161.29                                   
REMARK 500 15 GLU A  49      -87.97    -41.82                                   
REMARK 500 15 CYS A  57      -64.12     62.51                                   
REMARK 500 15 SER A  59      -67.57   -167.98                                   
REMARK 500 15 ALA A  60     -128.05     33.82                                   
REMARK 500 15 PRO A  62     -166.24    -74.04                                   
REMARK 500 15 ARG A  79      126.62    170.30                                   
REMARK 500 15 LEU A  84       49.34    -86.26                                   
REMARK 500 15 SER A  98       75.14   -169.91                                   
REMARK 500 15 SER A 107     -165.24   -172.40                                   
REMARK 500 15 ASP A 109      -60.02   -163.03                                   
REMARK 500 16 THR A   2       54.32   -117.83                                   
REMARK 500 16 VAL A  14      100.62    -41.69                                   
REMARK 500 16 GLN A  22       54.69   -155.36                                   
REMARK 500 16 LYS A  23       32.45    -73.31                                   
REMARK 500 16 SER A  25      -52.14     73.24                                   
REMARK 500 16 LEU A  38     -150.02   -110.58                                   
REMARK 500 16 GLU A  50     -159.70   -177.22                                   
REMARK 500 16 ASP A  52       83.26    -64.06                                   
REMARK 500 16 ASN A  53      -54.14   -144.38                                   
REMARK 500 16 THR A  58      -81.56    -98.93                                   
REMARK 500 16 ALA A  60     -102.61     65.62                                   
REMARK 500 16 LEU A  84       43.99    -87.60                                   
REMARK 500 16 SER A  98      101.02   -165.06                                   
REMARK 500 16 SER A 111       91.54    -22.35                                   
REMARK 500 16 HIS A 120      152.97     60.50                                   
REMARK 500 16 ASP A 125       14.22    -66.30                                   
REMARK 500 16 GLN A 133      -74.02    -51.54                                   
REMARK 500 16 ASN A 139       -3.83     68.91                                   
REMARK 500 17 LYS A   3       84.25   -161.98                                   
REMARK 500 17 GLN A  22       80.85   -161.71                                   
REMARK 500 17 GLU A  51     -111.90   -131.32                                   
REMARK 500 17 ASN A  53      -41.56   -165.90                                   
REMARK 500 17 CYS A  57       34.51   -163.13                                   
REMARK 500 17 SER A  59      -45.27    108.60                                   
REMARK 500 17 ALA A  60      102.36    -24.46                                   
REMARK 500 17 PRO A  66      -70.45    -86.86                                   
REMARK 500 17 LEU A  84       40.14    -90.74                                   
REMARK 500 17 SER A  98       82.23   -164.09                                   
REMARK 500 17 SER A 105      127.43    176.12                                   
REMARK 500 17 LEU A 106       38.74    -76.28                                   
REMARK 500 17 SER A 111      109.71    -44.28                                   
REMARK 500 17 ASP A 125       32.20    -81.89                                   
REMARK 500 18 VAL A  14      106.40    -48.04                                   
REMARK 500 18 GLN A  22      -65.95   -145.78                                   
REMARK 500 18 LYS A  23      -44.89     72.84                                   
REMARK 500 18 SER A  25      -55.46     74.86                                   
REMARK 500 18 LYS A  36       82.55   -159.00                                   
REMARK 500 18 LEU A  38     -152.07    -72.65                                   
REMARK 500 18 GLU A  49     -179.43    -63.85                                   
REMARK 500 18 GLU A  50     -163.92     59.64                                   
REMARK 500 18 GLU A  51     -110.17   -152.42                                   
REMARK 500 18 ASN A  53      -38.31    164.86                                   
REMARK 500 18 THR A  54       44.14    -79.43                                   
REMARK 500 18 THR A  58      -84.96    -73.06                                   
REMARK 500 18 ALA A  60      -65.65     68.17                                   
REMARK 500 18 PRO A  66      -71.88    -85.55                                   
REMARK 500 18 ARG A  79      134.06    171.02                                   
REMARK 500 18 LEU A  84       44.96    -84.60                                   
REMARK 500 18 SER A  98       76.20   -170.53                                   
REMARK 500 18 GLN A 133      -74.89    -53.91                                   
REMARK 500 19 LYS A   9      119.81   -169.22                                   
REMARK 500 19 ASP A  11      -73.50   -133.95                                   
REMARK 500 19 SER A  25      -62.71     74.71                                   
REMARK 500 19 SER A  34      105.51   -164.98                                   
REMARK 500 19 GLU A  51     -152.07   -159.56                                   
REMARK 500 19 ASN A  53      -43.34   -156.23                                   
REMARK 500 19 THR A  58      -80.00    -52.25                                   
REMARK 500 19 LEU A  84       43.86    -85.64                                   
REMARK 500 19 SER A  98       99.30   -164.26                                   
REMARK 500 19 SER A 111       98.96    -41.23                                   
REMARK 500 19 HIS A 120      162.16     60.06                                   
REMARK 500 19 ASP A 125       34.32    -87.40                                   
REMARK 500 19 LEU A 126       42.31     37.50                                   
REMARK 500 19 GLU A 132      -74.42     56.59                                   
REMARK 500 19 THR A 137      -19.90   -141.53                                   
REMARK 500 19 ALA A 152       52.58    -97.58                                   
REMARK 500 20 GLN A  22      -55.05   -145.20                                   
REMARK 500 20 LYS A  23      -62.45     63.55                                   
REMARK 500 20 SER A  34      100.82   -161.09                                   
REMARK 500 20 LYS A  36       87.42   -152.00                                   
REMARK 500 20 LEU A  38     -161.80    -72.77                                   
REMARK 500 20 GLU A  50      -62.33     68.34                                   
REMARK 500 20 GLU A  51      -58.08     98.78                                   
REMARK 500 20 ASP A  52      100.27    -56.92                                   
REMARK 500 20 THR A  58       84.19   -166.13                                   
REMARK 500 20 SER A  59       98.50    -64.21                                   
REMARK 500 20 SER A  68       85.33     65.89                                   
REMARK 500 20 ARG A  79      119.86    161.83                                   
REMARK 500 20 HIS A  80     -178.81    -63.58                                   
REMARK 500 20 LEU A  84       48.79    -86.29                                   
REMARK 500 20 SER A 107     -162.47   -173.66                                   
REMARK 500 20 ASP A 109      -58.51   -162.27                                   
REMARK 500 20 HIS A 120      160.08     59.82                                   
REMARK 500 20 ASN A 131       52.58   -154.25                                   
REMARK 500 20 GLU A 132      -78.16     60.35                                   
REMARK 500 20 ASN A 139      -11.38     77.13                                   
REMARK 500 21 THR A   2       76.20   -161.54                                   
REMARK 500 21 LYS A   3       74.57   -176.04                                   
REMARK 500 21 VAL A  14      103.63    -43.35                                   
REMARK 500 21 GLN A  22      -63.66   -142.93                                   
REMARK 500 21 LYS A  23      -55.60     74.75                                   
REMARK 500 21 SER A  25      -34.93     74.84                                   
REMARK 500 21 GLU A  50      -61.50     62.77                                   
REMARK 500 21 GLU A  51      -81.36     65.56                                   
REMARK 500 21 ASN A  53      -47.36   -166.91                                   
REMARK 500 21 THR A  58      -70.88   -107.85                                   
REMARK 500 21 ARG A  79      135.94   -177.66                                   
REMARK 500 21 LEU A  84       48.44    -89.07                                   
REMARK 500 21 SER A  98      100.38   -163.24                                   
REMARK 500 21 VAL A 103      -61.43   -100.93                                   
REMARK 500 21 SER A 107     -178.83   -177.01                                   
REMARK 500 21 ASP A 109      -63.47   -139.34                                   
REMARK 500 21 HIS A 110       46.96    -80.43                                   
REMARK 500 21 SER A 111      107.12    -58.00                                   
REMARK 500 21 GLN A 133      -77.60    -49.01                                   
REMARK 500 22 LYS A   3       54.83   -171.86                                   
REMARK 500 22 VAL A  14       96.81    -39.49                                   
REMARK 500 22 GLN A  22      -59.31   -143.11                                   
REMARK 500 22 LYS A  23      -43.84     77.22                                   
REMARK 500 22 SER A  25      -40.91     76.24                                   
REMARK 500 22 LEU A  38     -154.36    -89.81                                   
REMARK 500 22 GLU A  50     -162.77     46.74                                   
REMARK 500 22 GLU A  51      -42.33   -146.04                                   
REMARK 500 22 ASP A  52       82.90    -55.17                                   
REMARK 500 22 ASN A  53       36.68    -91.74                                   
REMARK 500 22 PRO A  62     -168.10    -73.87                                   
REMARK 500 22 LEU A  67       16.66   -159.35                                   
REMARK 500 22 SER A  68       42.36    -94.15                                   
REMARK 500 22 ARG A  69     -154.03     70.63                                   
REMARK 500 22 ARG A  79      118.22    165.48                                   
REMARK 500 22 HIS A  80     -177.99    -66.99                                   
REMARK 500 22 ASP A  83       73.62   -114.22                                   
REMARK 500 22 LEU A  84       49.96    -85.50                                   
REMARK 500 22 SER A  98       85.18   -168.91                                   
REMARK 500 22 SER A 107     -159.05   -153.74                                   
REMARK 500 22 ASP A 109      -63.13   -169.67                                   
REMARK 500 22 HIS A 110       44.21    -67.35                                   
REMARK 500 22 HIS A 120      155.99     59.65                                   
REMARK 500 23 LYS A   3       87.00   -154.65                                   
REMARK 500 23 VAL A  14       91.48    -61.09                                   
REMARK 500 23 GLN A  22      115.74   -174.97                                   
REMARK 500 23 ASN A  26       21.54   -140.07                                   
REMARK 500 23 SER A  34       93.26   -166.71                                   
REMARK 500 23 LEU A  38     -155.47    -74.73                                   
REMARK 500 23 GLU A  50     -176.45     65.11                                   
REMARK 500 23 GLU A  51      -86.80   -140.46                                   
REMARK 500 23 ASN A  53      -42.76    174.06                                   
REMARK 500 23 THR A  54       49.86    -74.03                                   
REMARK 500 23 SER A  59      -63.88     70.72                                   
REMARK 500 23 ALA A  60      -76.37     75.05                                   
REMARK 500 23 ARG A  79      136.81    164.91                                   
REMARK 500 23 LEU A  84       45.80    -88.00                                   
REMARK 500 23 SER A  98       86.59   -165.10                                   
REMARK 500 23 SER A 111       93.54    -21.32                                   
REMARK 500 23 HIS A 120      159.77     63.06                                   
REMARK 500 23 ASN A 131      165.59    172.79                                   
REMARK 500 23 THR A 137      -18.16   -143.67                                   
REMARK 500 24 VAL A  14      101.29    -41.31                                   
REMARK 500 24 LEU A  38     -178.60    -68.59                                   
REMARK 500 24 GLU A  49     -144.84    -70.42                                   
REMARK 500 24 GLU A  50      -55.81     71.84                                   
REMARK 500 24 GLU A  51      -95.97     59.89                                   
REMARK 500 24 ASN A  53      -40.53   -164.85                                   
REMARK 500 24 THR A  54       42.10    -77.02                                   
REMARK 500 24 CYS A  57       85.57     57.88                                   
REMARK 500 24 THR A  58      -79.90   -124.64                                   
REMARK 500 24 LEU A  84       48.83    -92.64                                   
REMARK 500 24 SER A  98      101.28   -161.52                                   
REMARK 500 24 ASP A 109      -64.51   -161.32                                   
REMARK 500 24 HIS A 110        8.34    -67.69                                   
REMARK 500 24 SER A 111      103.08    -15.19                                   
REMARK 500 24 GLU A 132      -69.38    -29.30                                   
REMARK 500 24 GLN A 133      -80.52    -40.67                                   
REMARK 500 24 SER A 134      -44.71    -27.76                                   
REMARK 500 24 LYS A 136      -52.22   -126.28                                   
REMARK 500 25 VAL A  14       92.04    -57.38                                   
REMARK 500 25 GLN A  22      -63.88   -134.96                                   
REMARK 500 25 LYS A  23      -43.20     67.62                                   
REMARK 500 25 ASN A  26       36.61   -152.02                                   
REMARK 500 25 LEU A  38     -167.76    -67.02                                   
REMARK 500 25 GLU A  49     -166.93    -68.96                                   
REMARK 500 25 GLU A  50     -163.66     56.57                                   
REMARK 500 25 GLU A  51     -108.61   -155.08                                   
REMARK 500 25 ASN A  53      -44.95   -157.93                                   
REMARK 500 25 THR A  54       48.02    -78.36                                   
REMARK 500 25 SER A  59      -51.79    166.41                                   
REMARK 500 25 ALA A  60      -86.91     59.95                                   
REMARK 500 25 LEU A  67       30.61   -166.31                                   
REMARK 500 25 SER A  68     -120.17    -88.57                                   
REMARK 500 25 ARG A  79      131.98    169.95                                   
REMARK 500 25 LEU A  84       40.70    -88.12                                   
REMARK 500 25 SER A  98      100.04   -164.95                                   
REMARK 500 25 LEU A 106       33.18    -93.96                                   
REMARK 500 25 SER A 107     -103.59    -82.47                                   
REMARK 500 25 SER A 111      101.95    -33.92                                   
REMARK 500 26 VAL A  14      104.11    -56.20                                   
REMARK 500 26 GLN A  22      -94.82   -110.19                                   
REMARK 500 26 LYS A  23      -47.56    148.51                                   
REMARK 500 26 SER A  34      114.49   -164.73                                   
REMARK 500 26 GLU A  49     -147.34    -76.70                                   
REMARK 500 26 GLU A  50      -55.08     63.40                                   
REMARK 500 26 GLU A  51      -83.54     68.16                                   
REMARK 500 26 ASP A  52       76.88   -105.43                                   
REMARK 500 26 ASN A  53      -52.45   -163.50                                   
REMARK 500 26 CYS A  57       31.27   -161.64                                   
REMARK 500 26 THR A  58      -71.46    -71.42                                   
REMARK 500 26 SER A  68       61.88     64.17                                   
REMARK 500 26 HIS A  80      -86.30    -57.07                                   
REMARK 500 26 VAL A  81      -70.18   -137.67                                   
REMARK 500 26 SER A  98       94.22   -171.57                                   
REMARK 500 26 LEU A 106       33.97    -92.74                                   
REMARK 500 26 SER A 111       90.86     -8.40                                   
REMARK 500 26 HIS A 120      161.48     57.86                                   
REMARK 500 26 ASP A 125       26.88    -73.69                                   
REMARK 500 26 LEU A 126       45.98     35.47                                   
REMARK 500 26 GLN A 133      -86.69    -44.43                                   
REMARK 500 27 VAL A  14      108.93    -45.90                                   
REMARK 500 27 GLN A  22      -59.02   -136.35                                   
REMARK 500 27 LYS A  23      -57.68     72.18                                   
REMARK 500 27 SER A  25      -28.87     78.38                                   
REMARK 500 27 SER A  34       97.34   -164.12                                   
REMARK 500 27 LEU A  38     -173.77    -68.81                                   
REMARK 500 27 GLU A  40      152.35    -47.30                                   
REMARK 500 27 GLU A  51     -139.27     58.19                                   
REMARK 500 27 ASN A  53      -38.88   -162.98                                   
REMARK 500 27 THR A  54       56.29    -66.99                                   
REMARK 500 27 ALA A  60     -111.78     47.43                                   
REMARK 500 27 PRO A  62      154.96     10.42                                   
REMARK 500 27 SER A  68       74.33     63.08                                   
REMARK 500 27 ARG A  79      131.29    173.64                                   
REMARK 500 27 HIS A  80      -80.66    -61.48                                   
REMARK 500 27 VAL A  81      -60.72   -143.15                                   
REMARK 500 27 SER A  98       76.92   -168.95                                   
REMARK 500 27 ASP A 109      -69.22    -20.41                                   
REMARK 500 27 SER A 111      100.14    -20.42                                   
REMARK 500 27 HIS A 120      150.46     60.93                                   
REMARK 500 27 ASP A 125       32.25    -78.27                                   
REMARK 500 27 LEU A 126       50.21     30.25                                   
REMARK 500 27 GLN A 133      -80.33    -64.96                                   
REMARK 500 27 ALA A 152       69.05   -117.68                                   
REMARK 500 28 THR A   2     -144.27    176.57                                   
REMARK 500 28 VAL A  14      102.59    -55.25                                   
REMARK 500 28 GLN A  22      106.97   -168.10                                   
REMARK 500 28 SER A  25      -53.11     73.22                                   
REMARK 500 28 SER A  34       97.90   -160.04                                   
REMARK 500 28 GLU A  49     -112.64    -80.72                                   
REMARK 500 28 GLU A  50     -108.44     45.91                                   
REMARK 500 28 CYS A  57       49.67    -75.92                                   
REMARK 500 28 THR A  58     -100.43   -114.38                                   
REMARK 500 28 SER A  59      -79.87    -71.64                                   
REMARK 500 28 ALA A  60     -117.92     50.47                                   
REMARK 500 28 ASN A  65       32.35   -154.20                                   
REMARK 500 28 SER A  68       44.83     75.21                                   
REMARK 500 28 ARG A  79      132.29    163.15                                   
REMARK 500 28 HIS A  80      -81.21    -67.77                                   
REMARK 500 28 VAL A  81      -60.95   -147.42                                   
REMARK 500 28 VAL A  87     -157.70   -120.17                                   
REMARK 500 28 SER A  98       97.91   -164.90                                   
REMARK 500 28 ASP A 109      -55.82   -154.28                                   
REMARK 500 28 HIS A 110       38.38    -76.95                                   
REMARK 500 28 ASP A 125       27.52    -77.46                                   
REMARK 500 28 LEU A 126       43.45     39.82                                   
REMARK 500 29 THR A   2       74.99   -165.12                                   
REMARK 500 29 LYS A   3       76.00   -175.96                                   
REMARK 500 29 LEU A   8     -128.58    -77.51                                   
REMARK 500 29 LYS A   9      109.68     97.50                                   
REMARK 500 29 LYS A  36       89.77   -158.09                                   
REMARK 500 29 LEU A  38     -163.61    -72.04                                   
REMARK 500 29 GLU A  49      -75.58    -48.53                                   
REMARK 500 29 ASN A  53       51.88   -108.75                                   
REMARK 500 29 SER A  59      -44.15   -168.47                                   
REMARK 500 29 ALA A  60      -74.74    -48.98                                   
REMARK 500 29 PRO A  62     -163.31    -75.61                                   
REMARK 500 29 SER A  68       77.17     64.17                                   
REMARK 500 29 ARG A  79      123.41    165.97                                   
REMARK 500 29 HIS A  80     -178.02    -67.39                                   
REMARK 500 29 ASP A  83       71.75   -102.53                                   
REMARK 500 29 SER A  98      100.69   -168.08                                   
REMARK 500 29 VAL A 103      -68.73   -104.13                                   
REMARK 500 29 SER A 105     -168.48   -178.98                                   
REMARK 500 29 HIS A 110      -44.15   -154.69                                   
REMARK 500 29 SER A 111      101.73    -25.46                                   
REMARK 500 29 GLU A 132      -72.77    -26.98                                   
REMARK 500 30 THR A   2     -167.70    -75.51                                   
REMARK 500 30 ASN A  26       43.53   -144.45                                   
REMARK 500 30 LEU A  38     -169.15    -73.43                                   
REMARK 500 30 GLU A  50      178.79    160.75                                   
REMARK 500 30 GLU A  51      -37.39   -143.10                                   
REMARK 500 30 ASN A  53       46.85   -156.91                                   
REMARK 500 30 ALA A  60      101.80    -25.74                                   
REMARK 500 30 PRO A  62     -169.17    -69.45                                   
REMARK 500 30 ARG A  79      135.97   -177.76                                   
REMARK 500 30 SER A  98      102.45   -164.64                                   
REMARK 500 30 VAL A 103      -68.06   -109.53                                   
REMARK 500 30 ASP A 109      -74.13    -77.56                                   
REMARK 500 30 SER A 111       99.20     -1.84                                   
REMARK 500 30 ASN A 131       47.78   -160.10                                   
REMARK 500 30 GLU A 132      -72.88     58.36                                   
REMARK 500 30 THR A 137      -43.07   -133.85                                   
REMARK 500 31 THR A   2     -167.70    -75.51                                   
REMARK 500 31 ASN A  26       43.53   -144.45                                   
REMARK 500 31 LEU A  38     -169.15    -73.43                                   
REMARK 500 31 GLU A  50      178.79    160.75                                   
REMARK 500 31 GLU A  51      -37.39   -143.10                                   
REMARK 500 31 ASN A  53       46.85   -156.91                                   
REMARK 500 31 ALA A  60      101.80    -25.74                                   
REMARK 500 31 PRO A  62     -169.17    -69.45                                   
REMARK 500 31 ARG A  79      135.97   -177.76                                   
REMARK 500 31 SER A  98      102.45   -164.64                                   
REMARK 500 31 VAL A 103      -68.06   -109.53                                   
REMARK 500 31 ASP A 109      -74.13    -77.56                                   
REMARK 500 31 SER A 111       99.20     -1.84                                   
REMARK 500 31 ASN A 131       47.78   -160.10                                   
REMARK 500 31 GLU A 132      -72.88     58.36                                   
REMARK 500 31 THR A 137      -43.07   -133.85                                   
REMARK 500 32 THR A   2     -167.70    -75.51                                   
REMARK 500 32 ASN A  26       43.53   -144.45                                   
REMARK 500 32 LEU A  38     -169.15    -73.43                                   
REMARK 500 32 GLU A  50      178.79    160.75                                   
REMARK 500 32 GLU A  51      -37.39   -143.10                                   
REMARK 500 32 ASN A  53       46.85   -156.91                                   
REMARK 500 32 ALA A  60      101.80    -25.74                                   
REMARK 500 32 PRO A  62     -169.17    -69.45                                   
REMARK 500 32 ARG A  79      135.97   -177.76                                   
REMARK 500 32 SER A  98      102.45   -164.64                                   
REMARK 500 32 VAL A 103      -68.06   -109.53                                   
REMARK 500 32 ASP A 109      -74.13    -77.56                                   
REMARK 500 32 SER A 111       99.20     -1.84                                   
REMARK 500 32 ASN A 131       47.78   -160.10                                   
REMARK 500 32 GLU A 132      -72.88     58.36                                   
REMARK 500 32 THR A 137      -43.07   -133.85                                   
REMARK 500 33 THR A   2     -167.70    -75.51                                   
REMARK 500 33 ASN A  26       43.53   -144.45                                   
REMARK 500 33 LEU A  38     -169.15    -73.43                                   
REMARK 500 33 GLU A  50      178.79    160.75                                   
REMARK 500 33 GLU A  51      -37.39   -143.10                                   
REMARK 500 33 ASN A  53       46.85   -156.91                                   
REMARK 500 33 ALA A  60      101.80    -25.74                                   
REMARK 500 33 PRO A  62     -169.17    -69.45                                   
REMARK 500 33 ARG A  79      135.97   -177.76                                   
REMARK 500 33 SER A  98      102.45   -164.64                                   
REMARK 500 33 VAL A 103      -68.06   -109.53                                   
REMARK 500 33 ASP A 109      -74.13    -77.56                                   
REMARK 500 33 SER A 111       99.20     -1.84                                   
REMARK 500 33 ASN A 131       47.78   -160.10                                   
REMARK 500 33 GLU A 132      -72.88     58.36                                   
REMARK 500 33 THR A 137      -43.07   -133.85                                   
REMARK 500 34 THR A   2     -167.70    -75.51                                   
REMARK 500 34 ASN A  26       43.53   -144.45                                   
REMARK 500 34 LEU A  38     -169.15    -73.43                                   
REMARK 500 34 GLU A  50      178.79    160.75                                   
REMARK 500 34 GLU A  51      -37.39   -143.10                                   
REMARK 500 34 ASN A  53       46.85   -156.91                                   
REMARK 500 34 ALA A  60      101.80    -25.74                                   
REMARK 500 34 PRO A  62     -169.17    -69.45                                   
REMARK 500 34 ARG A  79      135.97   -177.76                                   
REMARK 500 34 SER A  98      102.45   -164.64                                   
REMARK 500 34 VAL A 103      -68.06   -109.53                                   
REMARK 500 34 ASP A 109      -74.13    -77.56                                   
REMARK 500 34 SER A 111       99.20     -1.84                                   
REMARK 500 34 ASN A 131       47.78   -160.10                                   
REMARK 500 34 GLU A 132      -72.88     58.36                                   
REMARK 500 34 THR A 137      -43.07   -133.85                                   
REMARK 500 35 THR A   2     -167.70    -75.51                                   
REMARK 500 35 ASN A  26       43.53   -144.45                                   
REMARK 500 35 LEU A  38     -169.15    -73.43                                   
REMARK 500 35 GLU A  50      178.79    160.75                                   
REMARK 500 35 GLU A  51      -37.39   -143.10                                   
REMARK 500 35 ASN A  53       46.85   -156.91                                   
REMARK 500 35 ALA A  60      101.80    -25.74                                   
REMARK 500 35 PRO A  62     -169.17    -69.45                                   
REMARK 500 35 ARG A  79      135.97   -177.76                                   
REMARK 500 35 SER A  98      102.45   -164.64                                   
REMARK 500 35 VAL A 103      -68.06   -109.53                                   
REMARK 500 35 ASP A 109      -74.13    -77.56                                   
REMARK 500 35 SER A 111       99.20     -1.84                                   
REMARK 500 35 ASN A 131       47.78   -160.10                                   
REMARK 500 35 GLU A 132      -72.88     58.36                                   
REMARK 500 35 THR A 137      -43.07   -133.85                                   
REMARK 500 36 THR A   2     -167.70    -75.51                                   
REMARK 500 36 ASN A  26       43.53   -144.45                                   
REMARK 500 36 LEU A  38     -169.15    -73.43                                   
REMARK 500 36 GLU A  50      178.79    160.75                                   
REMARK 500 36 GLU A  51      -37.39   -143.10                                   
REMARK 500 36 ASN A  53       46.85   -156.91                                   
REMARK 500 36 ALA A  60      101.80    -25.74                                   
REMARK 500 36 PRO A  62     -169.17    -69.45                                   
REMARK 500 36 ARG A  79      135.97   -177.76                                   
REMARK 500 36 SER A  98      102.45   -164.64                                   
REMARK 500 36 VAL A 103      -68.06   -109.53                                   
REMARK 500 36 ASP A 109      -74.13    -77.56                                   
REMARK 500 36 SER A 111       99.20     -1.84                                   
REMARK 500 36 ASN A 131       47.78   -160.10                                   
REMARK 500 36 GLU A 132      -72.88     58.36                                   
REMARK 500 36 THR A 137      -43.07   -133.85                                   
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 HIS A   80     VAL A   81          9       147.52                    
REMARK 500 PRO A   62     HIS A   63         27       143.12                    
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 HIS A  71         0.09    SIDE_CHAIN                              
REMARK 500  2 PHE A  64         0.08    SIDE_CHAIN                              
REMARK 500  2 ARG A  79         0.08    SIDE_CHAIN                              
REMARK 500  4 HIS A  71         0.09    SIDE_CHAIN                              
REMARK 500  4 HIS A  80         0.12    SIDE_CHAIN                              
REMARK 500 11 HIS A  71         0.08    SIDE_CHAIN                              
REMARK 500 14 ARG A 115         0.12    SIDE_CHAIN                              
REMARK 500 15 PHE A  45         0.09    SIDE_CHAIN                              
REMARK 500 16 PHE A  45         0.08    SIDE_CHAIN                              
REMARK 500 16 HIS A  71         0.10    SIDE_CHAIN                              
REMARK 500 17 HIS A  71         0.09    SIDE_CHAIN                              
REMARK 500 18 HIS A  71         0.09    SIDE_CHAIN                              
REMARK 500 19 ARG A 115         0.08    SIDE_CHAIN                              
REMARK 500 20 HIS A  80         0.10    SIDE_CHAIN                              
REMARK 500 20 ARG A 115         0.08    SIDE_CHAIN                              
REMARK 500 22 HIS A  80         0.12    SIDE_CHAIN                              
REMARK 500 24 HIS A  71         0.09    SIDE_CHAIN                              
REMARK 500 24 ARG A 115         0.09    SIDE_CHAIN                              
REMARK 500 27 HIS A  71         0.11    SIDE_CHAIN                              
REMARK 500 30 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500 31 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500 32 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500 33 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500 34 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500 35 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500 36 HIS A  80         0.09    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500   M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                
REMARK 500   1 ALA A   1       123.2                     ALPHA-CARBON           
REMARK 500   2 ALA A   1       126.6                     ALPHA-CARBON           
REMARK 500   3 ALA A   1       126.4                     ALPHA-CARBON           
REMARK 500   4 ALA A   1       120.3                     ALPHA-CARBON           
REMARK 500   6 ALA A   1       120.2                     ALPHA-CARBON           
REMARK 500   7 ALA A   1       126.4                     ALPHA-CARBON           
REMARK 500   8 ALA A   1       123.2                     ALPHA-CARBON           
REMARK 500  10 ALA A   1       123.5                     ALPHA-CARBON           
REMARK 500  12 ALA A   1       125.3                     ALPHA-CARBON           
REMARK 500  13 ALA A   1       123.6                     ALPHA-CARBON           
REMARK 500  14 ALA A   1       122.0                     ALPHA-CARBON           
REMARK 500  15 ALA A   1       125.3                     ALPHA-CARBON           
REMARK 500  16 ALA A   1       121.4                     ALPHA-CARBON           
REMARK 500  18 ALA A   1       120.8                     ALPHA-CARBON           
REMARK 500  19 ALA A   1       129.3                     ALPHA-CARBON           
REMARK 500  20 ALA A   1       120.7                     ALPHA-CARBON           
REMARK 500  21 ALA A   1       121.0                     ALPHA-CARBON           
REMARK 500  22 ALA A   1       127.2                     ALPHA-CARBON           
REMARK 500  23 ALA A   1       122.4                     ALPHA-CARBON           
REMARK 500  24 ALA A   1       124.9                     ALPHA-CARBON           
REMARK 500  25 ALA A   1       114.1                     ALPHA-CARBON           
REMARK 500  26 ALA A   1       120.4                     ALPHA-CARBON           
REMARK 500  27 ALA A   1       123.4                     ALPHA-CARBON           
REMARK 500  27 PRO A  62       134.0                     ALPHA-CARBON           
REMARK 500  28 ALA A   1       123.0                     ALPHA-CARBON           
REMARK 500  30 ALA A   1       120.9                     ALPHA-CARBON           
REMARK 500  31 ALA A   1       120.9                     ALPHA-CARBON           
REMARK 500  32 ALA A   1       120.9                     ALPHA-CARBON           
REMARK 500  33 ALA A   1       120.9                     ALPHA-CARBON           
REMARK 500  34 ALA A   1       120.9                     ALPHA-CARBON           
REMARK 500  35 ALA A   1       120.9                     ALPHA-CARBON           
REMARK 500  36 ALA A   1       120.9                     ALPHA-CARBON           
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  ZN A 154  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  63   ND1                                                    
REMARK 620 2 HIS A  71   ND1  93.6                                              
REMARK 620 3 HIS A  80   ND1 114.2 117.8                                        
REMARK 620 4 ASP A  83   OD1 106.3 110.6 112.5                                  
REMARK 620 5 ASP A  83   OD2 158.4  77.0  87.2  60.7                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 CU1 A 155  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  46   ND1                                                    
REMARK 620 2 HIS A  48   NE2 144.9                                              
REMARK 620 3 HIS A 120   NE2  95.4 115.6                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: CU                                                  
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: REDUCED COPPER ION (CU1+) IS COORDINATED BY        
REMARK 800  THREE HISTIDINES: HIS 46, METAL COORDINATED THROUGH ND1; HIS        
REMARK 800  48, METAL COORDINATED THROUGH NE2; HIS 120 METAL COORDINATED        
REMARK 800  THROUGH NE2. THE THREE MENTIONED HISTIDINES ARE PROTONATED ON       
REMARK 800  THE OTHER N POSITION OF THE IMIDAZOLE RING, I.E. HIS 46 IS HIS      
REMARK 800  -E, HIS 48 IS HIS-D, HIS 120 IS HIS-D. THERE ARE DIRECT             
REMARK 800  SPECTROSCOPIC EVIDENCES FOR THE ABOVE FINDINGS.                     
REMARK 800 SITE_IDENTIFIER: ZN                                                  
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: ZINC ION (ZN2+) IS COORDINATED BY THREE            
REMARK 800  HISTIDINES AND BY AN ASPARTIC ACID RESIDUE. HIS 63, HIS 71 AND      
REMARK 800  HIS 80 ARE METAL COORDINATED THROUGH THE ND1 ATOM. ASP 83 IS        
REMARK 800  METAL COORDINATED THROUGH OD1. THE THREE HISTIDINES                 
REMARK 800  COORDINATED TO THE ZN ION ARE PROTONATED AT THE OTHER N             
REMARK 800  POSITION OF THE IMIDAZOLE RING, I.E. HIS 63, HIS 71 AND HIS 80      
REMARK 800  ARE ALL HIS-E. THERE ARE DIRECT SPECTROSCOPIC EVIDENCES FOR         
REMARK 800  THE COORDINATION AND PROTONATION PROPERTIES OF THE HIS              
REMARK 800  RESIDUES. IN ADDITION, THERE ARE SPECTROSCOPIC EVIDENCES THAT       
REMARK 800  THE NON METAL COORDINATED RESIDUE HIS 43 IS PROTONATED ON BOTH      
REMARK 800  N IMIDAZOLE POSITION, I.E. HIS 43 IS HIS-H.                         
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 154                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 155                 
DBREF  1BA9 A    1   153  UNP    P00441   SODC_HUMAN       1    153             
SEQADV 1BA9 ALA A    6  UNP  P00441    CYS     6 ENGINEERED                     
SEQADV 1BA9 GLU A   50  UNP  P00441    PHE    50 ENGINEERED                     
SEQADV 1BA9 GLU A   51  UNP  P00441    GLY    51 ENGINEERED                     
SEQADV 1BA9 SER A  111  UNP  P00441    CYS   111 ENGINEERED                     
SEQADV 1BA9 GLN A  133  UNP  P00441    GLU   133 ENGINEERED                     
SEQRES   1 A  153  ALA THR LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO          
SEQRES   2 A  153  VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN          
SEQRES   3 A  153  GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR          
SEQRES   4 A  153  GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU GLU GLU ASP          
SEQRES   5 A  153  ASN THR ALA GLY CYS THR SER ALA GLY PRO HIS PHE ASN          
SEQRES   6 A  153  PRO LEU SER ARG LYS HIS GLY GLY PRO LYS ASP GLU GLU          
SEQRES   7 A  153  ARG HIS VAL GLY ASP LEU GLY ASN VAL THR ALA ASP LYS          
SEQRES   8 A  153  ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE          
SEQRES   9 A  153  SER LEU SER GLY ASP HIS SER ILE ILE GLY ARG THR LEU          
SEQRES  10 A  153  VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY          
SEQRES  11 A  153  ASN GLU GLN SER THR LYS THR GLY ASN ALA GLY SER ARG          
SEQRES  12 A  153  LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN                      
HET     ZN  A 154       1                                                       
HET    CU1  A 155       1                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     CU1 COPPER (I) ION                                                   
FORMUL   2   ZN    ZN 2+                                                        
FORMUL   3  CU1    CU 1+                                                        
HELIX    1   2 GLU A  132  THR A  137  1                                   6    
SHEET    1   A 5 ARG A 143  ILE A 151  0                                        
SHEET    2   A 5 LYS A   3  LYS A   9 -1  N  VAL A   5   O  GLY A 150           
SHEET    3   A 5 GLN A  15  GLU A  21 -1  N  PHE A  20   O  ALA A   4           
SHEET    4   A 5 VAL A  29  LYS A  36 -1  N  LYS A  36   O  GLN A  15           
SHEET    5   A 5 ASP A  96  ASP A 101 -1  N  ASP A 101   O  VAL A  29           
SHEET    1   B 2 GLY A  41  HIS A  48  0                                        
SHEET    2   B 2 ASP A  83  ALA A  89 -1  N  ALA A  89   O  GLY A  41           
SHEET    1   C 2 PHE A  45  HIS A  48  0                                        
SHEET    2   C 2 THR A 116  HIS A 120 -1  N  VAL A 118   O  HIS A  46           
SSBOND   1 CYS A   57    CYS A  146                          1555   1555  2.09  
LINK        ZN    ZN A 154                 ND1 HIS A  63     1555   1555  2.11  
LINK        ZN    ZN A 154                 ND1 HIS A  71     1555   1555  1.97  
LINK        ZN    ZN A 154                 ND1 HIS A  80     1555   1555  2.04  
LINK        ZN    ZN A 154                 OD1 ASP A  83     1555   1555  1.89  
LINK        CU   CU1 A 155                 ND1 HIS A  46     1555   1555  2.05  
LINK        CU   CU1 A 155                 NE2 HIS A  48     1555   1555  1.98  
LINK        CU   CU1 A 155                 NE2 HIS A 120     1555   1555  1.98  
LINK        ZN    ZN A 154                 OD2 ASP A  83     1555   1555  2.39  
SITE     1  CU  4 HIS A  46  HIS A  48  HIS A 120  CU1 A 155                    
SITE     1  ZN  4 HIS A  63  HIS A  71  HIS A  80   ZN A 154                    
SITE     1 AC1  4 HIS A  63  HIS A  71  HIS A  80  ASP A  83                    
SITE     1 AC2  4 HIS A  46  HIS A  48  HIS A  63  HIS A 120                    
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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