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Database: PDB
Entry: 1QJO
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Original site: 1QJO 
HEADER    DIHYDROLIPOAMIDE ACETYLTRANSFERASE      29-JUN-99   1QJO              
TITLE     INNERMOST LIPOYL DOMAIN OF THE PYRUVATE DEHYDROGENASE FROM            
TITLE    2 ESCHERICHIA COLI                                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DIHYDROLIPOAMIDE ACETYLTRANSFERASE;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: LIPOAMIDE BINDING DOMAIN OF E2P;                           
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_COMMON: ESCHERICHIA COLI;                                   
SOURCE   4 ORGANISM_TAXID: 562;                                                 
SOURCE   5 STRAIN: BL21(DE3);                                                   
SOURCE   6 CELLULAR_LOCATION: CYTOPLASM;                                        
SOURCE   7 PLASMID: PET11C;                                                     
SOURCE   8 GENE: E2P_ECOLI;                                                     
SOURCE   9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  10 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  11 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  12 EXPRESSION_SYSTEM_VECTOR_TYPE: T7;                                   
SOURCE  13 EXPRESSION_SYSTEM_PLASMID: PET11C                                    
KEYWDS    DIHYDROLIPOAMIDE ACETYLTRANSFERASE, LIPOYL DOMAIN, PYRUVATE           
KEYWDS   2 DEHYDROGENASE                                                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    30                                                                    
AUTHOR    D.D.JONES,M.J.HOWARD,R.N.PERHAM                                       
REVDAT   4   24-FEB-09 1QJO    1       VERSN                                    
REVDAT   3   21-JUL-00 1QJO    1       JRNL                                     
REVDAT   2   04-JUL-00 1QJO    1       JRNL                                     
REVDAT   1   30-JUN-99 1QJO    0                                                
JRNL        AUTH   D.D.JONES,K.M.SCOTT,M.J.HOWARD,R.N.PERHAM                    
JRNL        TITL   RESTRICTED MOTION OF THE LIPOYL-LYSINE SWINGING              
JRNL        TITL 2 ARM IN THE PYRUVATE DEHYDROGENASE COMPLEX OF                 
JRNL        TITL 3 ESCHERICHIA COLI                                             
JRNL        REF    BIOCHEMISTRY                  V.  39  8448 2000              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   10913250                                                     
JRNL        DOI    10.1021/BI992978I                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   M.J.HOWARD,H.J.CHAUHAN,G.J.DOMINGO,C.FULLER,                 
REMARK   1  AUTH 2 R.N.PERHAM                                                   
REMARK   1  TITL   PROTEIN-PROTEIN INTERACTION REVEALED BY NMR T(2)             
REMARK   1  TITL 2 RELAXATION EXPERIMENTS: THE LIPOYL DOMAIN AND E1             
REMARK   1  TITL 3 COMPONENT OF THE PYRUVATE DEHYDROGENASE                      
REMARK   1  TITL 4 MULTIENZYME COMPLEX OF BACILLUS STEAROTHERMOPHILUS           
REMARK   1  REF    J.MOL.BIOL.                   V. 295  1023 2000              
REMARK   1  REFN                   ISSN 0022-2836                               
REMARK   1  PMID   10656808                                                     
REMARK   1  DOI    10.1006/JMBI.1999.3391                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.8                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE N-TERMINAL MET IS AN ARTIFACT OF      
REMARK   3  THE EXPRESSION SYSTEM USED AND NO RESTRAINTS WERE USED TO           
REMARK   3  CALCULATE ITS PART IN THE STRUCTURE.                                
REMARK   4                                                                      
REMARK   4 1QJO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 29-JUN-99.                  
REMARK 100 THE PDBE ID CODE IS EBI-1228.                                        
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.5                                
REMARK 210  IONIC STRENGTH                 : 20MM NAPI                          
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 90% H2O/ 10%D2O                    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY, TOCSY, DQFCOSY,             
REMARK 210                                   HMQC-NOESY; HMQC-TOCSY             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500                                
REMARK 210  SPECTROMETER MODEL             : AM500                              
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : ANSIG                              
REMARK 210   METHOD USED                   : XPLOR                              
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 60                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 30                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
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 LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
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   RES CSSEQI ATM2   DEVIATION                     
REMARK 500  1 GLU A  75   CB    GLU A  75   CG      0.117                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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  1 ASP A   9   CB  -  CG  -  OD2 ANGL. DEV. =  -5.7 DEGREES          
REMARK 500  1 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -7.0 DEGREES          
REMARK 500  1 PHE A  74   CB  -  CG  -  CD2 ANGL. DEV. =  -4.6 DEGREES          
REMARK 500  2 ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -5.7 DEGREES          
REMARK 500  3 ASP A  26   CB  -  CG  -  OD2 ANGL. DEV. =  -6.8 DEGREES          
REMARK 500  3 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -9.0 DEGREES          
REMARK 500  6 ASP A   9   CB  -  CG  -  OD2 ANGL. DEV. =  -5.4 DEGREES          
REMARK 500  7 ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -5.7 DEGREES          
REMARK 500  8 ASP A  26   CB  -  CG  -  OD2 ANGL. DEV. =  -5.8 DEGREES          
REMARK 500  9 ASP A  13   CB  -  CG  -  OD1 ANGL. DEV. =   7.6 DEGREES          
REMARK 500  9 ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -6.8 DEGREES          
REMARK 500  9 ASP A  40   CB  -  CG  -  OD2 ANGL. DEV. =  -6.1 DEGREES          
REMARK 500 10 ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -6.1 DEGREES          
REMARK 500 10 PHE A  74   CB  -  CG  -  CD1 ANGL. DEV. =   4.3 DEGREES          
REMARK 500 10 PHE A  74   CB  -  CG  -  CD2 ANGL. DEV. =  -4.3 DEGREES          
REMARK 500 11 ASP A  13   N   -  CA  -  C   ANGL. DEV. =  16.9 DEGREES          
REMARK 500 11 ASP A  13   N   -  CA  -  CB  ANGL. DEV. = -13.3 DEGREES          
REMARK 500 11 ASP A  26   CB  -  CG  -  OD2 ANGL. DEV. =  -5.5 DEGREES          
REMARK 500 11 ASP A  40   CB  -  CG  -  OD2 ANGL. DEV. =  -7.9 DEGREES          
REMARK 500 11 ASP A  40   N   -  CA  -  CB  ANGL. DEV. = -11.4 DEGREES          
REMARK 500 11 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -5.4 DEGREES          
REMARK 500 12 ASP A  13   N   -  CA  -  CB  ANGL. DEV. = -13.2 DEGREES          
REMARK 500 12 ASP A  26   CB  -  CG  -  OD1 ANGL. DEV. =  -6.9 DEGREES          
REMARK 500 12 ASP A  40   CB  -  CG  -  OD2 ANGL. DEV. =  -6.3 DEGREES          
REMARK 500 13 ASP A  13   CB  -  CG  -  OD1 ANGL. DEV. =  -5.6 DEGREES          
REMARK 500 13 GLU A  14   OE1 -  CD  -  OE2 ANGL. DEV. =   7.5 DEGREES          
REMARK 500 13 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -6.7 DEGREES          
REMARK 500 14 ASP A   9   CB  -  CG  -  OD2 ANGL. DEV. =  -5.8 DEGREES          
REMARK 500 15 ASP A  40   CB  -  CG  -  OD2 ANGL. DEV. =  -9.6 DEGREES          
REMARK 500 19 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -6.7 DEGREES          
REMARK 500 20 ASP A  13   N   -  CA  -  CB  ANGL. DEV. = -11.3 DEGREES          
REMARK 500 21 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -6.7 DEGREES          
REMARK 500 22 GLU A  38   OE1 -  CD  -  OE2 ANGL. DEV. =   8.3 DEGREES          
REMARK 500 22 GLU A  56   N   -  CA  -  CB  ANGL. DEV. = -12.2 DEGREES          
REMARK 500 23 ASP A  40   CB  -  CG  -  OD2 ANGL. DEV. =  -9.8 DEGREES          
REMARK 500 23 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -6.9 DEGREES          
REMARK 500 23 ASP A  63   N   -  CA  -  CB  ANGL. DEV. = -11.0 DEGREES          
REMARK 500 24 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -7.4 DEGREES          
REMARK 500 26 ASP A  40   CB  -  CG  -  OD2 ANGL. DEV. =  -8.7 DEGREES          
REMARK 500 27 ASP A  13   N   -  CA  -  CB  ANGL. DEV. = -12.4 DEGREES          
REMARK 500 28 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -5.5 DEGREES          
REMARK 500 29 ASP A   9   CB  -  CG  -  OD2 ANGL. DEV. =  -5.6 DEGREES          
REMARK 500 29 ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -5.4 DEGREES          
REMARK 500 29 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -5.8 DEGREES          
REMARK 500 30 ASP A   9   CB  -  CG  -  OD2 ANGL. DEV. =  -5.6 DEGREES          
REMARK 500 30 ASP A  13   CB  -  CG  -  OD2 ANGL. DEV. =  -5.4 DEGREES          
REMARK 500 30 ASP A  63   CB  -  CG  -  OD2 ANGL. DEV. =  -5.8 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 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 PRO A   8      -90.72    -66.58                                   
REMARK 500  1 ASP A  13     -106.33     -9.95                                   
REMARK 500  1 GLU A  31      -16.54     60.49                                   
REMARK 500  1 SER A  33      138.44    -36.57                                   
REMARK 500  1 ASP A  40     -106.25   -111.02                                   
REMARK 500  1 LYS A  58       52.54    -90.65                                   
REMARK 500  1 SER A  69      132.92    -38.31                                   
REMARK 500  1 ILE A  71      -63.99    -23.12                                   
REMARK 500  1 VAL A  76       73.60    -60.30                                   
REMARK 500  1 ALA A  79       50.91      4.31                                   
REMARK 500  2 VAL A   2      161.24    -48.91                                   
REMARK 500  2 ALA A  30      173.83    -57.45                                   
REMARK 500  2 GLU A  31      -18.67     62.79                                   
REMARK 500  2 LEU A  34      -64.52    -92.77                                   
REMARK 500  2 ASP A  40       58.06     28.61                                   
REMARK 500  2 LYS A  41       -6.39    159.02                                   
REMARK 500  2 ALA A  42      140.73   -179.27                                   
REMARK 500  2 ALA A  79      153.12    114.16                                   
REMARK 500  3 VAL A   2      103.34     10.67                                   
REMARK 500  3 GLU A  14      149.17     41.40                                   
REMARK 500  3 ALA A  30      157.58    -44.05                                   
REMARK 500  3 GLU A  31      -20.05     61.49                                   
REMARK 500  3 LYS A  41       -6.83    -24.31                                   
REMARK 500  3 LYS A  66      154.59    149.94                                   
REMARK 500  3 ILE A  71      -58.25    -22.75                                   
REMARK 500  3 VAL A  76       33.92    -54.39                                   
REMARK 500  3 ALA A  79      -90.41     97.43                                   
REMARK 500  4 VAL A   2      119.58     85.48                                   
REMARK 500  4 VAL A   7      122.71    -20.75                                   
REMARK 500  4 PRO A   8     -172.10    -65.36                                   
REMARK 500  4 ASP A   9       45.08    -65.66                                   
REMARK 500  4 MET A  21      -51.69    -20.30                                   
REMARK 500  4 GLU A  31      -21.55    118.89                                   
REMARK 500  4 LEU A  34      -57.25    -29.99                                   
REMARK 500  4 ASP A  40       59.78     -3.94                                   
REMARK 500  4 VAL A  76       56.27    -91.15                                   
REMARK 500  4 ALA A  79     -102.02   -156.73                                   
REMARK 500  5 VAL A   2      123.88    -11.73                                   
REMARK 500  5 ASP A   9       53.77    -69.20                                   
REMARK 500  5 ASP A  13      -74.02    -77.89                                   
REMARK 500  5 MET A  21      -52.42    -22.08                                   
REMARK 500  5 ALA A  30       79.12    -67.98                                   
REMARK 500  5 GLU A  31      -35.29    166.77                                   
REMARK 500  5 GLN A  32       80.86    -58.99                                   
REMARK 500  5 SER A  33       70.06    -31.66                                   
REMARK 500  5 LEU A  34      -67.58    -24.27                                   
REMARK 500  5 LYS A  41        7.16    -43.14                                   
REMARK 500  5 LYS A  55      -73.08   -112.83                                   
REMARK 500  5 LYS A  58       43.33   -104.86                                   
REMARK 500  5 VAL A  76       61.20    -34.82                                   
REMARK 500  5 ALA A  79      160.82     80.76                                   
REMARK 500  6 PRO A   8     -169.20    -77.47                                   
REMARK 500  6 ASP A  13     -129.12     44.87                                   
REMARK 500  6 GLU A  14       78.49     -2.08                                   
REMARK 500  6 MET A  21      -44.85    -26.92                                   
REMARK 500  6 LYS A  23     -165.59   -128.63                                   
REMARK 500  6 ALA A  30      156.85    -41.77                                   
REMARK 500  6 GLU A  31      -18.56     59.83                                   
REMARK 500  6 LYS A  41        3.08     41.77                                   
REMARK 500  6 ALA A  48       98.25    -62.85                                   
REMARK 500  6 LEU A  57      146.64   -171.44                                   
REMARK 500  6 GLU A  75       80.77   -157.04                                   
REMARK 500  6 VAL A  76       90.86    -38.42                                   
REMARK 500  6 ALA A  79      165.70     99.81                                   
REMARK 500  7 VAL A   2      121.23     13.23                                   
REMARK 500  7 PRO A   8     -169.34    -59.88                                   
REMARK 500  7 ASP A   9       40.84    -60.39                                   
REMARK 500  7 ASP A  13     -102.16     10.40                                   
REMARK 500  7 ALA A  30      166.24    -42.96                                   
REMARK 500  7 GLU A  31      -26.27     62.17                                   
REMARK 500  7 SER A  33       76.21    -40.70                                   
REMARK 500  7 LEU A  34      -67.61    -27.13                                   
REMARK 500  7 ALA A  48       95.53    -62.47                                   
REMARK 500  7 PRO A  49      -35.29    -38.52                                   
REMARK 500  7 LYS A  66      134.99   -173.99                                   
REMARK 500  7 VAL A  76       42.82   -103.36                                   
REMARK 500  7 ALA A  79       31.63    -96.69                                   
REMARK 500  8 VAL A   2      120.10    -22.02                                   
REMARK 500  8 PRO A   8     -164.11    -77.87                                   
REMARK 500  8 ASP A  13     -167.35    -73.72                                   
REMARK 500  8 VAL A  20       65.54   -105.55                                   
REMARK 500  8 MET A  21      -44.77    -24.49                                   
REMARK 500  8 ALA A  30      157.85    -49.19                                   
REMARK 500  8 GLU A  31      -26.24     69.50                                   
REMARK 500  8 SER A  33      124.99    -33.25                                   
REMARK 500  8 LYS A  41      -20.44     68.36                                   
REMARK 500  8 PHE A  50     -174.06   -171.52                                   
REMARK 500  8 SER A  69      118.39    -36.00                                   
REMARK 500  8 LEU A  70       64.95    -67.72                                   
REMARK 500  8 ILE A  71      -56.82    -23.60                                   
REMARK 500  8 VAL A  76       72.64    -64.47                                   
REMARK 500  8 ALA A  79       32.87    146.48                                   
REMARK 500  9 VAL A   2      153.27    -15.03                                   
REMARK 500  9 ASP A   9       49.07    -64.73                                   
REMARK 500  9 ASP A  13     -120.18    -56.89                                   
REMARK 500  9 VAL A  20       59.03    -95.41                                   
REMARK 500  9 MET A  21      -45.74    -18.98                                   
REMARK 500  9 LYS A  27       74.22    -62.77                                   
REMARK 500  9 GLU A  31      -24.66     64.71                                   
REMARK 500  9 SER A  33       66.21    -35.56                                   
REMARK 500  9 LEU A  34      -58.19    -24.77                                   
REMARK 500  9 ASP A  40     -131.36   -115.37                                   
REMARK 500  9 LYS A  41      -32.99     -8.84                                   
REMARK 500  9 ALA A  42      178.05    178.48                                   
REMARK 500  9 PRO A  49      -37.45    -39.34                                   
REMARK 500  9 LYS A  55      -72.61   -106.26                                   
REMARK 500  9 ILE A  71      -60.10    -18.94                                   
REMARK 500 10 ASP A   9       46.55    -68.42                                   
REMARK 500 10 ASP A  13      162.55    -41.43                                   
REMARK 500 10 ALA A  30       99.19    -69.11                                   
REMARK 500 10 GLU A  31      -28.19    139.81                                   
REMARK 500 10 SER A  33       96.02    -39.03                                   
REMARK 500 10 ASP A  40     -165.69   -116.09                                   
REMARK 500 10 LYS A  41       25.96    -56.36                                   
REMARK 500 10 SER A  69      119.55    -39.51                                   
REMARK 500 10 VAL A  76       49.84    -68.82                                   
REMARK 500 10 ALA A  79       77.90     30.19                                   
REMARK 500 11 VAL A   2      136.06    -21.28                                   
REMARK 500 11 ASP A   9       46.52    -64.34                                   
REMARK 500 11 ASP A  13       68.28     -1.54                                   
REMARK 500 11 GLU A  14       78.53    109.64                                   
REMARK 500 11 MET A  21      -42.44    -23.17                                   
REMARK 500 11 ALA A  30      158.26    -48.02                                   
REMARK 500 11 GLU A  31      -28.42     69.51                                   
REMARK 500 11 SER A  33      120.05    -37.92                                   
REMARK 500 11 ASP A  40      -89.22    -90.45                                   
REMARK 500 11 ALA A  42      149.51   -173.55                                   
REMARK 500 11 SER A  69      117.20    -21.85                                   
REMARK 500 11 LEU A  70       59.49    -61.36                                   
REMARK 500 11 MET A  72     -170.81   -174.43                                   
REMARK 500 11 ALA A  79       34.79    -86.44                                   
REMARK 500 12 ASP A   9       56.18    -64.48                                   
REMARK 500 12 ASP A  13       16.02     15.00                                   
REMARK 500 12 LYS A  27       91.72    -57.00                                   
REMARK 500 12 GLU A  31      -20.29     81.37                                   
REMARK 500 12 ASP A  40     -122.79   -120.86                                   
REMARK 500 12 LYS A  41      -46.23     -6.67                                   
REMARK 500 12 LYS A  66      146.19   -172.61                                   
REMARK 500 12 LEU A  70       66.17    -68.77                                   
REMARK 500 12 ILE A  71      -64.03    -27.48                                   
REMARK 500 12 ALA A  79      102.34    -31.73                                   
REMARK 500 13 VAL A   2      119.92      0.17                                   
REMARK 500 13 ASP A  13      -72.73    -86.41                                   
REMARK 500 13 LYS A  27       75.72    -58.41                                   
REMARK 500 13 GLU A  31      -27.79     69.85                                   
REMARK 500 13 SER A  33      102.91    -31.86                                   
REMARK 500 13 ASP A  40      -83.16   -112.56                                   
REMARK 500 13 PHE A  50     -174.26   -171.73                                   
REMARK 500 13 LYS A  66      150.66    167.72                                   
REMARK 500 13 SER A  69      139.25    -35.48                                   
REMARK 500 13 VAL A  76       69.21    -58.49                                   
REMARK 500 13 ALA A  79      -83.00    -22.50                                   
REMARK 500 14 VAL A   2      164.92    -42.45                                   
REMARK 500 14 PRO A   8     -168.81    -63.49                                   
REMARK 500 14 ASP A   9       48.88    -70.01                                   
REMARK 500 14 GLU A  14       97.25     65.19                                   
REMARK 500 14 VAL A  20       53.21   -100.70                                   
REMARK 500 14 MET A  21      -54.15    -20.05                                   
REMARK 500 14 ASP A  26      130.00    -36.51                                   
REMARK 500 14 ALA A  30      166.90    -49.48                                   
REMARK 500 14 GLU A  31      -21.70     65.05                                   
REMARK 500 14 LEU A  34      -65.60   -109.08                                   
REMARK 500 14 ASP A  40     -133.48    -90.81                                   
REMARK 500 14 LYS A  41      -43.71      4.14                                   
REMARK 500 14 ALA A  42      163.96    167.03                                   
REMARK 500 14 PHE A  50     -169.65   -164.74                                   
REMARK 500 14 VAL A  76       48.12    -43.69                                   
REMARK 500 14 ALA A  79      100.38    122.15                                   
REMARK 500 15 VAL A   2     -178.67     62.12                                   
REMARK 500 15 PRO A   8     -174.35    -61.92                                   
REMARK 500 15 ASP A   9       51.66    -68.75                                   
REMARK 500 15 ASP A  13      143.13    -27.09                                   
REMARK 500 15 MET A  21      -32.77    -27.73                                   
REMARK 500 15 ASP A  26      171.24    -49.36                                   
REMARK 500 15 ALA A  30      157.83    -42.50                                   
REMARK 500 15 GLU A  31      -48.88     79.55                                   
REMARK 500 15 GLN A  32       94.31    -47.37                                   
REMARK 500 15 SER A  33       61.30    -32.19                                   
REMARK 500 15 LEU A  34      -67.39    -19.45                                   
REMARK 500 15 ASP A  40     -102.11   -127.79                                   
REMARK 500 15 ALA A  42      173.26    179.01                                   
REMARK 500 15 ALA A  48      103.86    -58.62                                   
REMARK 500 15 ILE A  71      -67.20    -21.82                                   
REMARK 500 15 ALA A  79      104.99     92.76                                   
REMARK 500 16 VAL A   2      136.51     63.48                                   
REMARK 500 16 ASP A   9       57.83    -67.13                                   
REMARK 500 16 ASP A  13      176.25    -22.87                                   
REMARK 500 16 VAL A  20       64.22   -108.19                                   
REMARK 500 16 MET A  21      -48.74    -25.17                                   
REMARK 500 16 GLU A  31      -35.63     75.55                                   
REMARK 500 16 SER A  33       97.71    -57.77                                   
REMARK 500 16 ASP A  40      -73.21   -114.55                                   
REMARK 500 16 LYS A  55      -62.60   -103.98                                   
REMARK 500 16 LYS A  58       50.74    -94.48                                   
REMARK 500 16 LEU A  70       56.59    -61.94                                   
REMARK 500 16 ALA A  79       50.27     37.02                                   
REMARK 500 17 PRO A   8      -91.94    -67.74                                   
REMARK 500 17 ASP A  13      -75.38   -105.33                                   
REMARK 500 17 MET A  21      -36.12    -32.78                                   
REMARK 500 17 LYS A  27       95.24    -65.52                                   
REMARK 500 17 ALA A  30      162.09    -42.33                                   
REMARK 500 17 GLU A  31      -10.37     57.85                                   
REMARK 500 17 SER A  33       76.29    -35.99                                   
REMARK 500 17 LEU A  34      -66.40    -24.63                                   
REMARK 500 17 ASP A  40      -83.42     54.05                                   
REMARK 500 17 LYS A  41       35.71    170.69                                   
REMARK 500 17 ALA A  48       96.70    -45.28                                   
REMARK 500 17 LYS A  55      -60.44    -99.64                                   
REMARK 500 17 VAL A  76       44.42    -53.50                                   
REMARK 500 17 ALA A  79       58.65     17.90                                   
REMARK 500 18 VAL A   2      130.24     -9.53                                   
REMARK 500 18 ASP A   9       37.74     -1.50                                   
REMARK 500 18 ASP A  13      163.88     75.46                                   
REMARK 500 18 GLU A  14       52.98     36.37                                   
REMARK 500 18 ALA A  30      160.92    -39.48                                   
REMARK 500 18 GLU A  31      -40.16     74.27                                   
REMARK 500 18 GLN A  32       83.51    -58.39                                   
REMARK 500 18 SER A  33       70.15    -28.86                                   
REMARK 500 18 LEU A  34      -67.45    -23.32                                   
REMARK 500 18 LYS A  41      -15.02    -39.51                                   
REMARK 500 18 ALA A  48       98.81    -54.36                                   
REMARK 500 18 SER A  69      122.87    -37.84                                   
REMARK 500 18 ILE A  71      -61.66    -20.07                                   
REMARK 500 18 VAL A  76       33.85    -51.90                                   
REMARK 500 19 PRO A   8      -92.22    -70.39                                   
REMARK 500 19 MET A  21      -33.60    -29.57                                   
REMARK 500 19 ALA A  30       73.03    -69.20                                   
REMARK 500 19 GLU A  31      -24.72    177.20                                   
REMARK 500 19 ASP A  40     -118.12   -155.51                                   
REMARK 500 19 LYS A  41      -44.20    -10.76                                   
REMARK 500 19 ALA A  42      157.15    171.92                                   
REMARK 500 19 PRO A  49      -39.33    -38.30                                   
REMARK 500 19 VAL A  76       70.04   -115.57                                   
REMARK 500 20 VAL A   2     -174.59    -55.92                                   
REMARK 500 20 PRO A   8     -176.41    -69.36                                   
REMARK 500 20 ASP A   9       46.57    -62.02                                   
REMARK 500 20 ASP A  13       60.39     -2.36                                   
REMARK 500 20 GLU A  14      118.36     69.07                                   
REMARK 500 20 GLU A  31      -20.51    160.59                                   
REMARK 500 20 ASP A  40       96.15    -63.38                                   
REMARK 500 20 VAL A  76       67.70   -106.07                                   
REMARK 500 20 ALA A  79       55.90    -97.29                                   
REMARK 500 21 PRO A   8      -92.77    -72.28                                   
REMARK 500 21 ASP A  13     -149.33    -86.46                                   
REMARK 500 21 VAL A  20       61.41   -105.73                                   
REMARK 500 21 MET A  21      -46.70    -21.22                                   
REMARK 500 21 ALA A  30      161.06    -47.08                                   
REMARK 500 21 GLU A  31       -1.70     56.93                                   
REMARK 500 21 ASP A  40     -121.76   -118.63                                   
REMARK 500 21 LYS A  41      -40.17    -19.57                                   
REMARK 500 21 ALA A  42      164.55    167.91                                   
REMARK 500 21 LYS A  55      -62.52   -102.73                                   
REMARK 500 21 ALA A  79       48.56    -77.94                                   
REMARK 500 22 PRO A   8     -176.38    -64.10                                   
REMARK 500 22 ASP A   9       39.46    -57.77                                   
REMARK 500 22 GLU A  14      100.61     68.82                                   
REMARK 500 22 VAL A  20       71.06   -102.99                                   
REMARK 500 22 LYS A  27      107.17    -59.39                                   
REMARK 500 22 GLU A  31      -21.28     93.73                                   
REMARK 500 22 LEU A  34      -61.95    -95.38                                   
REMARK 500 22 LYS A  41       -7.14    -46.00                                   
REMARK 500 22 PRO A  49      -35.98    -36.61                                   
REMARK 500 22 VAL A  54       92.71    -68.94                                   
REMARK 500 22 ILE A  71      -57.47    -17.00                                   
REMARK 500 22 ALA A  79       82.68    -55.49                                   
REMARK 500 23 PRO A   8     -166.18    -60.41                                   
REMARK 500 23 ASP A   9       32.71    -58.23                                   
REMARK 500 23 ASP A  13       84.07    -67.98                                   
REMARK 500 23 GLU A  14       86.27     -2.67                                   
REMARK 500 23 GLU A  31       -7.10     55.17                                   
REMARK 500 23 LEU A  34      -61.76   -100.86                                   
REMARK 500 23 ASP A  40      -67.16      6.69                                   
REMARK 500 23 PHE A  50     -167.09   -168.45                                   
REMARK 500 23 LYS A  55      -64.18    -94.93                                   
REMARK 500 23 LYS A  66      139.00    174.93                                   
REMARK 500 23 VAL A  76       54.86    -68.56                                   
REMARK 500 23 ALA A  79       29.73    176.88                                   
REMARK 500 24 PRO A   8     -173.25    -68.91                                   
REMARK 500 24 ASP A   9       42.74    -57.96                                   
REMARK 500 24 ASP A  13     -137.40    -82.35                                   
REMARK 500 24 MET A  21      -27.40    -29.93                                   
REMARK 500 24 ASP A  26     -176.32    -63.90                                   
REMARK 500 24 GLU A  31      -22.04     70.62                                   
REMARK 500 24 ASP A  40      132.98    105.86                                   
REMARK 500 24 LYS A  41       17.24     48.39                                   
REMARK 500 24 SER A  43       86.01    -54.44                                   
REMARK 500 24 PRO A  49      -39.68    -29.09                                   
REMARK 500 24 LYS A  58       32.34   -150.57                                   
REMARK 500 24 MET A  72     -179.25    178.38                                   
REMARK 500 24 VAL A  76       49.54    -54.64                                   
REMARK 500 24 ALA A  79      -43.03    126.72                                   
REMARK 500 25 VAL A   2      137.19    -19.13                                   
REMARK 500 25 PRO A   8     -169.63    -57.01                                   
REMARK 500 25 ASP A   9        7.53    -43.58                                   
REMARK 500 25 ASP A  13      -91.53    -93.96                                   
REMARK 500 25 ALA A  30      161.56    -39.23                                   
REMARK 500 25 GLU A  31      -41.22     72.61                                   
REMARK 500 25 GLN A  32       95.17    -57.80                                   
REMARK 500 25 SER A  33       66.78    -40.60                                   
REMARK 500 25 LEU A  34      -67.25    -18.06                                   
REMARK 500 25 LYS A  41       40.87    -73.81                                   
REMARK 500 25 ALA A  48      100.55    -53.17                                   
REMARK 500 25 LYS A  55      -67.87    -90.58                                   
REMARK 500 25 LYS A  66      144.37    166.19                                   
REMARK 500 25 ILE A  71      -56.26    -24.26                                   
REMARK 500 25 VAL A  76       87.14    -55.32                                   
REMARK 500 25 ALA A  79       31.49   -167.07                                   
REMARK 500 26 PRO A   8     -157.10    -83.93                                   
REMARK 500 26 ASP A  13      -84.15    -93.33                                   
REMARK 500 26 ALA A  30       68.74    -59.96                                   
REMARK 500 26 GLU A  31      -37.66   -177.05                                   
REMARK 500 26 SER A  33       67.64    -51.26                                   
REMARK 500 26 LEU A  34      -64.73    -14.03                                   
REMARK 500 26 ASP A  40      -68.80     60.18                                   
REMARK 500 26 LYS A  41       23.88   -144.80                                   
REMARK 500 26 ALA A  48      100.43    -54.79                                   
REMARK 500 26 PRO A  49      -33.72    -39.89                                   
REMARK 500 26 LYS A  58       53.42   -119.68                                   
REMARK 500 26 LYS A  66      157.45    177.51                                   
REMARK 500 26 SER A  69      117.72    -26.84                                   
REMARK 500 26 ILE A  71      -68.83    -23.79                                   
REMARK 500 26 VAL A  76       56.60   -118.35                                   
REMARK 500 26 ALA A  79       64.32     17.37                                   
REMARK 500 27 PRO A   8     -100.43    -64.33                                   
REMARK 500 27 ASP A  13       23.38     13.11                                   
REMARK 500 27 GLU A  14      137.50    118.52                                   
REMARK 500 27 MET A  21      -52.05    -25.37                                   
REMARK 500 27 ALA A  30       72.91    -69.94                                   
REMARK 500 27 GLU A  31      -22.44    175.98                                   
REMARK 500 27 ASP A  40      -73.00      1.00                                   
REMARK 500 27 ALA A  42      172.13    160.84                                   
REMARK 500 27 PRO A  49      -40.69    -29.70                                   
REMARK 500 27 SER A  69      140.22    -38.45                                   
REMARK 500 27 VAL A  76       90.05    -49.26                                   
REMARK 500 27 ALA A  79       33.56    175.88                                   
REMARK 500 28 VAL A   2      154.42    -19.36                                   
REMARK 500 28 ASP A   9       40.82    -53.99                                   
REMARK 500 28 MET A  21      -46.46    -24.33                                   
REMARK 500 28 LYS A  23     -153.96   -133.68                                   
REMARK 500 28 ALA A  30      158.96    -48.72                                   
REMARK 500 28 GLU A  31      -41.54     74.12                                   
REMARK 500 28 GLN A  32       96.33    -62.59                                   
REMARK 500 28 SER A  33       82.00    -34.00                                   
REMARK 500 28 ASP A  40       86.19    -48.26                                   
REMARK 500 28 LYS A  41       32.10     33.49                                   
REMARK 500 28 PRO A  49      -37.04    -34.45                                   
REMARK 500 28 LYS A  55      -60.59   -107.65                                   
REMARK 500 28 SER A  69      118.78    -36.32                                   
REMARK 500 28 VAL A  76       60.08    -48.66                                   
REMARK 500 28 ALA A  79      -80.03      2.89                                   
REMARK 500 29 VAL A   2      137.26    -34.35                                   
REMARK 500 29 ASP A  13      -66.26    -17.68                                   
REMARK 500 29 LYS A  27       98.81    -57.25                                   
REMARK 500 29 GLU A  31      -21.86    104.34                                   
REMARK 500 29 SER A  33       67.00    -33.61                                   
REMARK 500 29 LEU A  34      -71.83     -9.94                                   
REMARK 500 29 ASP A  40       74.06    -14.07                                   
REMARK 500 29 LYS A  41       -3.90     66.98                                   
REMARK 500 29 ALA A  48      104.72    -55.88                                   
REMARK 500 29 SER A  69      116.72    -38.02                                   
REMARK 500 29 LEU A  70       55.73    -69.64                                   
REMARK 500 29 ILE A  71      -57.30    -22.15                                   
REMARK 500 29 GLU A  75      107.59   -160.52                                   
REMARK 500 29 VAL A  76       74.48    -62.96                                   
REMARK 500 29 ALA A  79     -170.45    158.35                                   
REMARK 500 30 VAL A   2      137.26    -34.35                                   
REMARK 500 30 ASP A  13      -66.26    -17.68                                   
REMARK 500 30 LYS A  27       98.81    -57.25                                   
REMARK 500 30 GLU A  31      -21.86    104.34                                   
REMARK 500 30 SER A  33       67.00    -33.61                                   
REMARK 500 30 LEU A  34      -71.83     -9.94                                   
REMARK 500 30 ASP A  40       74.06    -14.07                                   
REMARK 500 30 LYS A  41       -3.90     66.98                                   
REMARK 500 30 ALA A  48      104.72    -55.88                                   
REMARK 500 30 SER A  69      116.72    -38.02                                   
REMARK 500 30 LEU A  70       55.73    -69.64                                   
REMARK 500 30 ILE A  71      -57.30    -22.15                                   
REMARK 500 30 GLU A  75      107.59   -160.52                                   
REMARK 500 30 VAL A  76       74.48    -62.96                                   
REMARK 500 30 ALA A  79     -170.45    158.35                                   
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: (10X,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 23 GLU A  75        46.2      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1DPC   RELATED DB: PDB                                   
DBREF  1QJO A    2    80  UNP    P06959   ODP2_ECOLI     207    284             
SEQRES   1 A   80  MET VAL LYS GLU VAL ASN VAL PRO ASP ILE GLY GLY ASP          
SEQRES   2 A   80  GLU VAL GLU VAL THR GLU VAL MET VAL LYS VAL GLY ASP          
SEQRES   3 A   80  LYS VAL ALA ALA GLU GLN SER LEU ILE THR VAL GLU GLY          
SEQRES   4 A   80  ASP LYS ALA SER MET GLU VAL PRO ALA PRO PHE ALA GLY          
SEQRES   5 A   80  VAL VAL LYS GLU LEU LYS VAL ASN VAL GLY ASP LYS VAL          
SEQRES   6 A   80  LYS THR GLY SER LEU ILE MET ILE PHE GLU VAL GLU GLY          
SEQRES   7 A   80  ALA ALA                                                      
SHEET    1   A 4 VAL A   2  ASN A   6  0                                        
SHEET    2   A 4 LEU A  70  VAL A  76 -1  O  MET A  72   N  VAL A   5           
SHEET    3   A 4 GLY A  52  LYS A  58 -1  O  VAL A  53   N  GLU A  75           
SHEET    4   A 4 ASP A  26  VAL A  28 -1  O  VAL A  28   N  GLY A  52           
SHEET    1   B 4 ALA A  42  PRO A  47  0                                        
SHEET    2   B 4 LEU A  34  GLY A  39 -1  N  LEU A  34   O  VAL A  46           
SHEET    3   B 4 VAL A  15  VAL A  20 -1  O  GLU A  16   N  GLU A  38           
SHEET    4   B 4 ASP A  63  VAL A  65 -1  O  VAL A  65   N  VAL A  15           
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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