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Database: PDB
Entry: 3O1Y
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HEADER    ELECTRON TRANSPORT                      22-JUL-10   3O1Y              
TITLE     ELECTRON TRANSFER COMPLEXES: EXPERIMENTAL MAPPING OF THE REDOX-       
TITLE    2 DEPENDENT CYTOCHROME C ELECTROSTATIC SURFACE                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOCHROME C;                                              
COMPND   3 CHAIN: A, B, C                                                       
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;                                 
SOURCE   3 ORGANISM_COMMON: DOMESTIC HORSE,EQUINE;                              
SOURCE   4 ORGANISM_TAXID: 9796;                                                
SOURCE   5 ORGAN: HEART                                                         
KEYWDS    CYTOCHROME C, GLOBULAR PROTEIN, ELECTRON TRANSPORT CHAIN, ELECTRON    
KEYWDS   2 CARRIER, MITOCHONDRIAL RESPIRATION, ELECTRON TRANSPORT               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.DE MARCH,R.DE ZORZI,N.DEMITRI,C.GABBIANI,A.GUERRI,A.CASINI,         
AUTHOR   2 L.MESSORI,S.GEREMIA                                                  
REVDAT   2   20-MAR-19 3O1Y    1       JRNL   REMARK LINK                       
REVDAT   1   25-JAN-12 3O1Y    0                                                
JRNL        AUTH   M.DE MARCH,N.DEMITRI,R.DE ZORZI,A.CASINI,C.GABBIANI,         
JRNL        AUTH 2 A.GUERRI,L.MESSORI,S.GEREMIA                                 
JRNL        TITL   NITRATE AS A PROBE OF CYTOCHROME C SURFACE: CRYSTALLOGRAPHIC 
JRNL        TITL 2 IDENTIFICATION OF CRUCIAL "HOT SPOTS" FOR PROTEIN-PROTEIN    
JRNL        TITL 3 RECOGNITION.                                                 
JRNL        REF    J. INORG. BIOCHEM.            V. 135    58 2014              
JRNL        REFN                   ISSN 1873-3344                               
JRNL        PMID   24662464                                                     
JRNL        DOI    10.1016/J.JINORGBIO.2014.02.015                              
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   E.SCHAFER,N.A.DENCHER,J.VONCK,D.N.PARCEJ                     
REMARK   1  TITL   THREE-DIMENSIONAL STRUCTURE OF THE RESPIRATORY CHAIN         
REMARK   1  TITL 2 SUPERCOMPLEX I1III2IV1 FROM BOVINE HEART MITOCHONDRIA.       
REMARK   1  REF    BIOCHEMISTRY                  V.  46 12579 2007              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1  PMID   17927210                                                     
REMARK   1  DOI    10.1021/BI700983H                                            
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   J.HEINEMEYER,H.P.BRAUN,E.J.BOEKEMA,R.KOURIL                  
REMARK   1  TITL   A STRUCTURAL MODEL OF THE CYTOCHROME C REDUCTASE/OXIDASE     
REMARK   1  TITL 2 SUPERCOMPLEX FROM YEAST MITOCHONDRIA.                        
REMARK   1  REF    J.BIOL.CHEM.                  V. 282 12240 2007              
REMARK   1  REFN                   ISSN 0021-9258                               
REMARK   1  PMID   17322303                                                     
REMARK   1  DOI    10.1074/JBC.M610545200                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.0                                           
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 69.01                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 31828                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.189                           
REMARK   3   R VALUE            (WORKING SET) : 0.186                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1697                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.75                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.80                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2314                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.59                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2640                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 111                          
REMARK   3   BIN FREE R VALUE                    : 0.3840                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2478                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 217                                     
REMARK   3   SOLVENT ATOMS            : 507                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.89                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.30000                                             
REMARK   3    B22 (A**2) : -0.30000                                             
REMARK   3    B33 (A**2) : 0.45000                                              
REMARK   3    B12 (A**2) : -0.15000                                             
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.136         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.140         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.090         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.740         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.955                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.916                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2754 ; 0.021 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3684 ; 1.742 ; 2.143       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   309 ; 6.159 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   102 ;33.338 ;25.294       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   513 ;14.050 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     6 ;25.189 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   351 ; 0.109 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2050 ; 0.014 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1490 ; 0.197 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1800 ; 0.301 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   369 ; 0.160 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):   155 ; 0.271 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    62 ; 0.227 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1659 ; 1.104 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2472 ; 1.600 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1289 ; 2.591 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1206 ; 3.975 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 25                                
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A      1       A      11      1                      
REMARK   3           1     B      1       B      11      1                      
REMARK   3           1     C      1       C      11      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   1    A    (A):     85 ;  0.06 ;  0.05           
REMARK   3   TIGHT POSITIONAL   1    B    (A):     85 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL   1    C    (A):     85 ;  0.05 ;  0.05           
REMARK   3   TIGHT THERMAL      1    A (A**2):     85 ;  0.31 ;  0.50           
REMARK   3   TIGHT THERMAL      1    B (A**2):     85 ;  0.30 ;  0.50           
REMARK   3   TIGHT THERMAL      1    C (A**2):     85 ;  0.33 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     12       A      12      3                      
REMARK   3           1     B     12       B      12      3                      
REMARK   3           1     C     12       C      12      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   2    A    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL   2    B    (A):      4 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL   2    C    (A):      4 ;  0.03 ;  0.05           
REMARK   3   LOOSE POSITIONAL   2    A    (A):      5 ;  1.21 ;  5.00           
REMARK   3   LOOSE POSITIONAL   2    B    (A):      5 ;  0.90 ;  5.00           
REMARK   3   LOOSE POSITIONAL   2    C    (A):      5 ;  2.08 ;  5.00           
REMARK   3   TIGHT THERMAL      2    A (A**2):      4 ;  0.18 ;  0.50           
REMARK   3   TIGHT THERMAL      2    B (A**2):      4 ;  0.33 ;  0.50           
REMARK   3   TIGHT THERMAL      2    C (A**2):      4 ;  0.40 ;  0.50           
REMARK   3   LOOSE THERMAL      2    A (A**2):      5 ;  2.13 ; 10.00           
REMARK   3   LOOSE THERMAL      2    B (A**2):      5 ;  0.71 ; 10.00           
REMARK   3   LOOSE THERMAL      2    C (A**2):      5 ;  2.25 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 3                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     13       A      15      1                      
REMARK   3           1     B     13       B      15      1                      
REMARK   3           1     C     13       C      15      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   3    A    (A):     20 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL   3    B    (A):     20 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL   3    C    (A):     20 ;  0.03 ;  0.05           
REMARK   3   TIGHT THERMAL      3    A (A**2):     20 ;  0.42 ;  0.50           
REMARK   3   TIGHT THERMAL      3    B (A**2):     20 ;  0.29 ;  0.50           
REMARK   3   TIGHT THERMAL      3    C (A**2):     20 ;  0.33 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 4                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     16       A      16      3                      
REMARK   3           1     B     16       B      16      3                      
REMARK   3           1     C     16       C      16      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   4    A    (A):      4 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL   4    B    (A):      4 ;  0.02 ;  0.05           
REMARK   3   TIGHT POSITIONAL   4    C    (A):      4 ;  0.02 ;  0.05           
REMARK   3   LOOSE POSITIONAL   4    A    (A):      5 ;  0.43 ;  5.00           
REMARK   3   LOOSE POSITIONAL   4    B    (A):      5 ;  0.81 ;  5.00           
REMARK   3   LOOSE POSITIONAL   4    C    (A):      5 ;  0.97 ;  5.00           
REMARK   3   TIGHT THERMAL      4    A (A**2):      4 ;  0.56 ;  0.50           
REMARK   3   TIGHT THERMAL      4    B (A**2):      4 ;  0.36 ;  0.50           
REMARK   3   TIGHT THERMAL      4    C (A**2):      4 ;  0.33 ;  0.50           
REMARK   3   LOOSE THERMAL      4    A (A**2):      5 ;  3.42 ; 10.00           
REMARK   3   LOOSE THERMAL      4    B (A**2):      5 ;  1.44 ; 10.00           
REMARK   3   LOOSE THERMAL      4    C (A**2):      5 ;  2.64 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 5                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     17       A      20      1                      
REMARK   3           1     B     17       B      20      1                      
REMARK   3           1     C     17       C      20      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   5    A    (A):     30 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL   5    B    (A):     30 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL   5    C    (A):     30 ;  0.05 ;  0.05           
REMARK   3   TIGHT THERMAL      5    A (A**2):     30 ;  0.34 ;  0.50           
REMARK   3   TIGHT THERMAL      5    B (A**2):     30 ;  0.32 ;  0.50           
REMARK   3   TIGHT THERMAL      5    C (A**2):     30 ;  0.33 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 6                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     21       A      22      3                      
REMARK   3           1     B     21       B      22      3                      
REMARK   3           1     C     21       C      22      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   6    A    (A):      8 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL   6    B    (A):      8 ;  0.02 ;  0.05           
REMARK   3   TIGHT POSITIONAL   6    C    (A):      8 ;  0.03 ;  0.05           
REMARK   3   LOOSE POSITIONAL   6    A    (A):     10 ;  1.38 ;  5.00           
REMARK   3   LOOSE POSITIONAL   6    B    (A):     10 ;  1.06 ;  5.00           
REMARK   3   LOOSE POSITIONAL   6    C    (A):     10 ;  1.02 ;  5.00           
REMARK   3   TIGHT THERMAL      6    A (A**2):      8 ;  0.59 ;  0.50           
REMARK   3   TIGHT THERMAL      6    B (A**2):      8 ;  0.27 ;  0.50           
REMARK   3   TIGHT THERMAL      6    C (A**2):      8 ;  0.40 ;  0.50           
REMARK   3   LOOSE THERMAL      6    A (A**2):     10 ;  3.21 ; 10.00           
REMARK   3   LOOSE THERMAL      6    B (A**2):     10 ;  2.03 ; 10.00           
REMARK   3   LOOSE THERMAL      6    C (A**2):     10 ;  2.86 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 7                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     23       A      24      1                      
REMARK   3           1     B     23       B      24      1                      
REMARK   3           1     C     23       C      24      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   7    A    (A):      8 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL   7    B    (A):      8 ;  0.02 ;  0.05           
REMARK   3   TIGHT POSITIONAL   7    C    (A):      8 ;  0.03 ;  0.05           
REMARK   3   TIGHT THERMAL      7    A (A**2):      8 ;  0.37 ;  0.50           
REMARK   3   TIGHT THERMAL      7    B (A**2):      8 ;  0.28 ;  0.50           
REMARK   3   TIGHT THERMAL      7    C (A**2):      8 ;  0.37 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 8                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     25       A      27      3                      
REMARK   3           1     B     25       B      27      3                      
REMARK   3           1     C     25       C      27      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   8    A    (A):     12 ;  0.07 ;  0.05           
REMARK   3   TIGHT POSITIONAL   8    B    (A):     12 ;  0.07 ;  0.05           
REMARK   3   TIGHT POSITIONAL   8    C    (A):     12 ;  0.05 ;  0.05           
REMARK   3   LOOSE POSITIONAL   8    A    (A):     16 ;  0.52 ;  5.00           
REMARK   3   LOOSE POSITIONAL   8    B    (A):     16 ;  0.39 ;  5.00           
REMARK   3   LOOSE POSITIONAL   8    C    (A):     16 ;  0.33 ;  5.00           
REMARK   3   TIGHT THERMAL      8    A (A**2):     12 ;  0.39 ;  0.50           
REMARK   3   TIGHT THERMAL      8    B (A**2):     12 ;  0.39 ;  0.50           
REMARK   3   TIGHT THERMAL      8    C (A**2):     12 ;  0.41 ;  0.50           
REMARK   3   LOOSE THERMAL      8    A (A**2):     16 ;  2.71 ; 10.00           
REMARK   3   LOOSE THERMAL      8    B (A**2):     16 ;  2.00 ; 10.00           
REMARK   3   LOOSE THERMAL      8    C (A**2):     16 ;  1.70 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 9                                  
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     28       A      38      1                      
REMARK   3           1     B     28       B      38      1                      
REMARK   3           1     C     28       C      38      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   9    A    (A):     82 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL   9    B    (A):     82 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL   9    C    (A):     82 ;  0.06 ;  0.05           
REMARK   3   TIGHT THERMAL      9    A (A**2):     82 ;  0.31 ;  0.50           
REMARK   3   TIGHT THERMAL      9    B (A**2):     82 ;  0.33 ;  0.50           
REMARK   3   TIGHT THERMAL      9    C (A**2):     82 ;  0.28 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 10                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     39       A      39      3                      
REMARK   3           1     B     39       B      39      3                      
REMARK   3           1     C     39       C      39      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  10    A    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  10    B    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  10    C    (A):      4 ;  0.02 ;  0.05           
REMARK   3   LOOSE POSITIONAL  10    A    (A):      5 ;  0.23 ;  5.00           
REMARK   3   LOOSE POSITIONAL  10    B    (A):      5 ;  0.38 ;  5.00           
REMARK   3   LOOSE POSITIONAL  10    C    (A):      5 ;  0.17 ;  5.00           
REMARK   3   TIGHT THERMAL     10    A (A**2):      4 ;  0.19 ;  0.50           
REMARK   3   TIGHT THERMAL     10    B (A**2):      4 ;  0.15 ;  0.50           
REMARK   3   TIGHT THERMAL     10    C (A**2):      4 ;  0.15 ;  0.50           
REMARK   3   LOOSE THERMAL     10    A (A**2):      5 ;  2.12 ; 10.00           
REMARK   3   LOOSE THERMAL     10    B (A**2):      5 ;  2.81 ; 10.00           
REMARK   3   LOOSE THERMAL     10    C (A**2):      5 ;  0.92 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 11                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     40       A      51      1                      
REMARK   3           1     B     40       B      51      1                      
REMARK   3           1     C     40       C      51      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  11    A    (A):     86 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL  11    B    (A):     86 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL  11    C    (A):     86 ;  0.05 ;  0.05           
REMARK   3   TIGHT THERMAL     11    A (A**2):     86 ;  0.26 ;  0.50           
REMARK   3   TIGHT THERMAL     11    B (A**2):     86 ;  0.29 ;  0.50           
REMARK   3   TIGHT THERMAL     11    C (A**2):     86 ;  0.28 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 12                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     52       A      53      3                      
REMARK   3           1     B     52       B      53      3                      
REMARK   3           1     C     52       C      53      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  12    A    (A):      8 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL  12    B    (A):      8 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL  12    C    (A):      8 ;  0.05 ;  0.05           
REMARK   3   LOOSE POSITIONAL  12    A    (A):      9 ;  1.35 ;  5.00           
REMARK   3   LOOSE POSITIONAL  12    B    (A):      9 ;  0.66 ;  5.00           
REMARK   3   LOOSE POSITIONAL  12    C    (A):      9 ;  0.71 ;  5.00           
REMARK   3   TIGHT THERMAL     12    A (A**2):      8 ;  0.21 ;  0.50           
REMARK   3   TIGHT THERMAL     12    B (A**2):      8 ;  0.16 ;  0.50           
REMARK   3   TIGHT THERMAL     12    C (A**2):      8 ;  0.32 ;  0.50           
REMARK   3   LOOSE THERMAL     12    A (A**2):      9 ;  1.74 ; 10.00           
REMARK   3   LOOSE THERMAL     12    B (A**2):      9 ;  1.65 ; 10.00           
REMARK   3   LOOSE THERMAL     12    C (A**2):      9 ;  2.34 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 13                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     54       A      59      1                      
REMARK   3           1     B     54       B      59      1                      
REMARK   3           1     C     54       C      59      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  13    A    (A):     50 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  13    B    (A):     50 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL  13    C    (A):     50 ;  0.04 ;  0.05           
REMARK   3   TIGHT THERMAL     13    A (A**2):     50 ;  0.22 ;  0.50           
REMARK   3   TIGHT THERMAL     13    B (A**2):     50 ;  0.19 ;  0.50           
REMARK   3   TIGHT THERMAL     13    C (A**2):     50 ;  0.21 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 14                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     60       A      62      3                      
REMARK   3           1     B     60       B      62      3                      
REMARK   3           1     C     60       C      62      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  14    A    (A):     12 ;  0.02 ;  0.05           
REMARK   3   TIGHT POSITIONAL  14    B    (A):     12 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  14    C    (A):     12 ;  0.04 ;  0.05           
REMARK   3   LOOSE POSITIONAL  14    A    (A):     15 ;  1.03 ;  5.00           
REMARK   3   LOOSE POSITIONAL  14    B    (A):     15 ;  0.80 ;  5.00           
REMARK   3   LOOSE POSITIONAL  14    C    (A):     15 ;  1.33 ;  5.00           
REMARK   3   TIGHT THERMAL     14    A (A**2):     12 ;  0.38 ;  0.50           
REMARK   3   TIGHT THERMAL     14    B (A**2):     12 ;  0.29 ;  0.50           
REMARK   3   TIGHT THERMAL     14    C (A**2):     12 ;  0.20 ;  0.50           
REMARK   3   LOOSE THERMAL     14    A (A**2):     15 ;  2.56 ; 10.00           
REMARK   3   LOOSE THERMAL     14    B (A**2):     15 ;  2.61 ; 10.00           
REMARK   3   LOOSE THERMAL     14    C (A**2):     15 ;  1.67 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 15                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     63       A      71      1                      
REMARK   3           1     B     63       B      71      1                      
REMARK   3           1     C     63       C      71      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  15    A    (A):     76 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  15    B    (A):     76 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  15    C    (A):     76 ;  0.04 ;  0.05           
REMARK   3   TIGHT THERMAL     15    A (A**2):     76 ;  0.27 ;  0.50           
REMARK   3   TIGHT THERMAL     15    B (A**2):     76 ;  0.28 ;  0.50           
REMARK   3   TIGHT THERMAL     15    C (A**2):     76 ;  0.31 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 16                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     72       A      73      3                      
REMARK   3           1     B     72       B      73      3                      
REMARK   3           1     C     72       C      73      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  16    A    (A):      8 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  16    B    (A):      8 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL  16    C    (A):      8 ;  0.04 ;  0.05           
REMARK   3   LOOSE POSITIONAL  16    A    (A):     10 ;  0.29 ;  5.00           
REMARK   3   LOOSE POSITIONAL  16    B    (A):     10 ;  0.28 ;  5.00           
REMARK   3   LOOSE POSITIONAL  16    C    (A):     10 ;  0.37 ;  5.00           
REMARK   3   TIGHT THERMAL     16    A (A**2):      8 ;  0.30 ;  0.50           
REMARK   3   TIGHT THERMAL     16    B (A**2):      8 ;  0.24 ;  0.50           
REMARK   3   TIGHT THERMAL     16    C (A**2):      8 ;  0.25 ;  0.50           
REMARK   3   LOOSE THERMAL     16    A (A**2):     10 ;  1.26 ; 10.00           
REMARK   3   LOOSE THERMAL     16    B (A**2):     10 ;  0.91 ; 10.00           
REMARK   3   LOOSE THERMAL     16    C (A**2):     10 ;  1.77 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 17                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     74       A      78      1                      
REMARK   3           1     B     74       B      78      1                      
REMARK   3           1     C     74       C      78      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  17    A    (A):     38 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  17    B    (A):     38 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  17    C    (A):     38 ;  0.05 ;  0.05           
REMARK   3   TIGHT THERMAL     17    A (A**2):     38 ;  0.24 ;  0.50           
REMARK   3   TIGHT THERMAL     17    B (A**2):     38 ;  0.24 ;  0.50           
REMARK   3   TIGHT THERMAL     17    C (A**2):     38 ;  0.30 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 18                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     79       A      79      3                      
REMARK   3           1     B     79       B      79      3                      
REMARK   3           1     C     79       C      79      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  18    A    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  18    B    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  18    C    (A):      4 ;  0.00 ;  0.05           
REMARK   3   LOOSE POSITIONAL  18    A    (A):      5 ;  0.12 ;  5.00           
REMARK   3   LOOSE POSITIONAL  18    B    (A):      5 ;  0.26 ;  5.00           
REMARK   3   LOOSE POSITIONAL  18    C    (A):      5 ;  0.19 ;  5.00           
REMARK   3   TIGHT THERMAL     18    A (A**2):      4 ;  0.21 ;  0.50           
REMARK   3   TIGHT THERMAL     18    B (A**2):      4 ;  0.28 ;  0.50           
REMARK   3   TIGHT THERMAL     18    C (A**2):      4 ;  0.15 ;  0.50           
REMARK   3   LOOSE THERMAL     18    A (A**2):      5 ;  1.36 ; 10.00           
REMARK   3   LOOSE THERMAL     18    B (A**2):      5 ;  0.53 ; 10.00           
REMARK   3   LOOSE THERMAL     18    C (A**2):      5 ;  1.35 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 19                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     80       A      85      1                      
REMARK   3           1     B     80       B      85      1                      
REMARK   3           1     C     80       C      85      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  19    A    (A):     44 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  19    B    (A):     44 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  19    C    (A):     44 ;  0.04 ;  0.05           
REMARK   3   TIGHT THERMAL     19    A (A**2):     44 ;  0.31 ;  0.50           
REMARK   3   TIGHT THERMAL     19    B (A**2):     44 ;  0.31 ;  0.50           
REMARK   3   TIGHT THERMAL     19    C (A**2):     44 ;  0.30 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 20                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     86       A      86      3                      
REMARK   3           1     B     86       B      86      3                      
REMARK   3           1     C     86       C      86      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  20    A    (A):      4 ;  0.02 ;  0.05           
REMARK   3   TIGHT POSITIONAL  20    B    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  20    C    (A):      4 ;  0.01 ;  0.05           
REMARK   3   LOOSE POSITIONAL  20    A    (A):      5 ;  1.22 ;  5.00           
REMARK   3   LOOSE POSITIONAL  20    B    (A):      5 ;  1.05 ;  5.00           
REMARK   3   LOOSE POSITIONAL  20    C    (A):      5 ;  2.26 ;  5.00           
REMARK   3   TIGHT THERMAL     20    A (A**2):      4 ;  0.18 ;  0.50           
REMARK   3   TIGHT THERMAL     20    B (A**2):      4 ;  0.15 ;  0.50           
REMARK   3   TIGHT THERMAL     20    C (A**2):      4 ;  0.27 ;  0.50           
REMARK   3   LOOSE THERMAL     20    A (A**2):      5 ;  2.93 ; 10.00           
REMARK   3   LOOSE THERMAL     20    B (A**2):      5 ;  2.77 ; 10.00           
REMARK   3   LOOSE THERMAL     20    C (A**2):      5 ;  1.84 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 21                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     87       A      87      1                      
REMARK   3           1     B     87       B      87      1                      
REMARK   3           1     C     87       C      87      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  21    A    (A):      9 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  21    B    (A):      9 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL  21    C    (A):      9 ;  0.03 ;  0.05           
REMARK   3   TIGHT THERMAL     21    A (A**2):      9 ;  0.30 ;  0.50           
REMARK   3   TIGHT THERMAL     21    B (A**2):      9 ;  0.18 ;  0.50           
REMARK   3   TIGHT THERMAL     21    C (A**2):      9 ;  0.24 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 22                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     88       A      88      3                      
REMARK   3           1     B     88       B      88      3                      
REMARK   3           1     C     88       C      88      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  22    A    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  22    B    (A):      4 ;  0.01 ;  0.05           
REMARK   3   TIGHT POSITIONAL  22    C    (A):      4 ;  0.01 ;  0.05           
REMARK   3   LOOSE POSITIONAL  22    A    (A):      5 ;  1.16 ;  5.00           
REMARK   3   LOOSE POSITIONAL  22    B    (A):      5 ;  0.39 ;  5.00           
REMARK   3   LOOSE POSITIONAL  22    C    (A):      5 ;  1.11 ;  5.00           
REMARK   3   TIGHT THERMAL     22    A (A**2):      4 ;  0.17 ;  0.50           
REMARK   3   TIGHT THERMAL     22    B (A**2):      4 ;  0.46 ;  0.50           
REMARK   3   TIGHT THERMAL     22    C (A**2):      4 ;  0.33 ;  0.50           
REMARK   3   LOOSE THERMAL     22    A (A**2):      5 ;  1.97 ; 10.00           
REMARK   3   LOOSE THERMAL     22    B (A**2):      5 ;  3.54 ; 10.00           
REMARK   3   LOOSE THERMAL     22    C (A**2):      5 ;  1.83 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 23                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     89       A      98      1                      
REMARK   3           1     B     89       B      98      1                      
REMARK   3           1     C     89       C      98      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  23    A    (A):     85 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL  23    B    (A):     85 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  23    C    (A):     85 ;  0.05 ;  0.05           
REMARK   3   TIGHT THERMAL     23    A (A**2):     85 ;  0.32 ;  0.50           
REMARK   3   TIGHT THERMAL     23    B (A**2):     85 ;  0.28 ;  0.50           
REMARK   3   TIGHT THERMAL     23    C (A**2):     85 ;  0.35 ;  0.50           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 24                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     99       A     100      3                      
REMARK   3           1     B     99       B     100      3                      
REMARK   3           1     C     99       C     100      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  24    A    (A):      8 ;  0.03 ;  0.05           
REMARK   3   TIGHT POSITIONAL  24    B    (A):      8 ;  0.02 ;  0.05           
REMARK   3   TIGHT POSITIONAL  24    C    (A):      8 ;  0.03 ;  0.05           
REMARK   3   LOOSE POSITIONAL  24    A    (A):     10 ;  0.61 ;  5.00           
REMARK   3   LOOSE POSITIONAL  24    B    (A):     10 ;  0.46 ;  5.00           
REMARK   3   LOOSE POSITIONAL  24    C    (A):     10 ;  0.33 ;  5.00           
REMARK   3   TIGHT THERMAL     24    A (A**2):      8 ;  0.23 ;  0.50           
REMARK   3   TIGHT THERMAL     24    B (A**2):      8 ;  0.24 ;  0.50           
REMARK   3   TIGHT THERMAL     24    C (A**2):      8 ;  0.42 ;  0.50           
REMARK   3   LOOSE THERMAL     24    A (A**2):     10 ;  2.29 ; 10.00           
REMARK   3   LOOSE THERMAL     24    B (A**2):     10 ;  2.92 ; 10.00           
REMARK   3   LOOSE THERMAL     24    C (A**2):     10 ;  1.34 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 25                                 
REMARK   3     CHAIN NAMES                    : A B C                           
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    101       A     103      1                      
REMARK   3           1     B    101       B     103      1                      
REMARK   3           1     C    101       C     103      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  25    A    (A):     20 ;  0.05 ;  0.05           
REMARK   3   TIGHT POSITIONAL  25    B    (A):     20 ;  0.04 ;  0.05           
REMARK   3   TIGHT POSITIONAL  25    C    (A):     20 ;  0.05 ;  0.05           
REMARK   3   TIGHT THERMAL     25    A (A**2):     20 ;  0.30 ;  0.50           
REMARK   3   TIGHT THERMAL     25    B (A**2):     20 ;  0.28 ;  0.50           
REMARK   3   TIGHT THERMAL     25    C (A**2):     20 ;  0.35 ;  0.50           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3O1Y COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-JUL-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000060562.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-MAR-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : SEALED TUBE                        
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : OXFORD DIFFRACTION ENHANCE ULTRA   
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : OXFORD ONYX CCD                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 31828                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 69.010                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.3                               
REMARK 200  DATA REDUNDANCY                : 2.900                              
REMARK 200  R MERGE                    (I) : 0.11600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.81                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1HRC                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.32                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: HIGH CONCENTRATION OF NANO3 AND 10%      
REMARK 280  DITIONITE IN THE WELLS, PH 7.4, VAPOR DIFFUSION, HANGING DROP,      
REMARK 280  TEMPERATURE 300K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       29.74900            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       59.49800            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       59.49800            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       29.74900            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 208  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 452  LIES ON A SPECIAL POSITION.                          
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   SG   CYS B    17     CAC  HEC B   105              2.05            
REMARK 500   SG   CYS C    17     CAC  HEC C   105              2.07            
REMARK 500   SG   CYS A    17     CAC  HEC A   105              2.10            
REMARK 500   O1   NO3 B   111     O    HOH B   511              2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   182     O    HOH C   472     5555     2.11            
REMARK 500   O    HOH A   170     O    HOH A   170     6555     2.12            
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    LYS A  27     -147.33   -129.02                                   
REMARK 500    ASN A  70       81.52   -165.43                                   
REMARK 500    PHE A  82      117.47   -169.15                                   
REMARK 500    LYS B  27     -136.15   -109.41                                   
REMARK 500    ASN B  70       80.48   -163.79                                   
REMARK 500    PHE B  82      117.67   -166.75                                   
REMARK 500    LYS C  27     -132.18   -113.21                                   
REMARK 500    ASN C  70       83.71   -165.38                                   
REMARK 500    PHE C  82      114.96   -165.50                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B 413        DISTANCE =  5.94 ANGSTROMS                       
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                             HEC A 105  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  18   NE2                                                    
REMARK 620 2 HEC A 105   NA   90.7                                              
REMARK 620 3 HEC A 105   NB   86.9  88.0                                        
REMARK 620 4 HEC A 105   NC   87.0 176.6  89.3                                  
REMARK 620 5 HEC A 105   ND   93.6  91.5 179.3  91.2                            
REMARK 620 6 MET A  80   SD  175.9  85.2  93.4  97.0  86.1                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             HEC B 105  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B  18   NE2                                                    
REMARK 620 2 HEC B 105   NA   92.5                                              
REMARK 620 3 HEC B 105   NB   89.6  91.9                                        
REMARK 620 4 HEC B 105   NC   85.9 177.5  86.2                                  
REMARK 620 5 HEC B 105   ND   90.8  88.1 179.5  93.9                            
REMARK 620 6 MET B  80   SD  176.1  84.8  93.2  96.8  86.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             HEC C 105  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS C  18   NE2                                                    
REMARK 620 2 HEC C 105   NA   91.2                                              
REMARK 620 3 HEC C 105   NB   88.6  91.2                                        
REMARK 620 4 HEC C 105   NC   86.5 176.8  91.0                                  
REMARK 620 5 HEC C 105   ND   91.3  86.6 177.7  91.2                            
REMARK 620 6 MET C  80   SD  175.0  85.0  94.7  97.2  85.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 106                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 107                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 108                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 109                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 110                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 111                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 112                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 A 113                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC B 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 106                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 107                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 108                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 109                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 110                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 111                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 112                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 B 113                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC C 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 C 106                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 C 107                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 C 108                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 C 109                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 C 110                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NO3 C 111                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1KYO   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE YEAST CYTOCHROME BC1 COMPLEX WITH ITS       
REMARK 900 BOUND SUBSTRATE CYTOCHROME C.                                        
REMARK 900 RELATED ID: 2PCC   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF A COMPLEX BETWEEN ELECTRON TRANSFER PARTNERS,   
REMARK 900 CYTOCHROME C PEROXIDASE AND CYTOCHROME C.                            
REMARK 900 RELATED ID: 2PCB   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF A COMPLEX BETWEEN ELECTRON TRANSFER PARTNERS,   
REMARK 900 CYTOCHROME C PEROXIDASE AND CYTOCHROME C.                            
REMARK 900 RELATED ID: 1L9J   RELATED DB: PDB                                   
REMARK 900 X-RAY STRUCTURE OF THE CYTOCHROME-C(2)-PHOTOSYNTHETIC REACTION       
REMARK 900 CENTER ELECTRON TRANSFER COMPLEX FROM RHODOBACTER SPHAEROIDES IN     
REMARK 900 TYPE I CO-CRYSTALS                                                   
DBREF  3O1Y A    1   104  UNP    P00004   CYC_HORSE        2    105             
DBREF  3O1Y B    1   104  UNP    P00004   CYC_HORSE        2    105             
DBREF  3O1Y C    1   104  UNP    P00004   CYC_HORSE        2    105             
SEQADV 3O1Y ACE A    0  UNP  P00004              ACETYLATION                    
SEQADV 3O1Y ACE B    0  UNP  P00004              ACETYLATION                    
SEQADV 3O1Y ACE C    0  UNP  P00004              ACETYLATION                    
SEQRES   1 A  105  ACE GLY ASP VAL GLU LYS GLY LYS LYS ILE PHE VAL GLN          
SEQRES   2 A  105  LYS CYS ALA GLN CYS HIS THR VAL GLU LYS GLY GLY LYS          
SEQRES   3 A  105  HIS LYS THR GLY PRO ASN LEU HIS GLY LEU PHE GLY ARG          
SEQRES   4 A  105  LYS THR GLY GLN ALA PRO GLY PHE THR TYR THR ASP ALA          
SEQRES   5 A  105  ASN LYS ASN LYS GLY ILE THR TRP LYS GLU GLU THR LEU          
SEQRES   6 A  105  MET GLU TYR LEU GLU ASN PRO LYS LYS TYR ILE PRO GLY          
SEQRES   7 A  105  THR LYS MET ILE PHE ALA GLY ILE LYS LYS LYS THR GLU          
SEQRES   8 A  105  ARG GLU ASP LEU ILE ALA TYR LEU LYS LYS ALA THR ASN          
SEQRES   9 A  105  GLU                                                          
SEQRES   1 B  105  ACE GLY ASP VAL GLU LYS GLY LYS LYS ILE PHE VAL GLN          
SEQRES   2 B  105  LYS CYS ALA GLN CYS HIS THR VAL GLU LYS GLY GLY LYS          
SEQRES   3 B  105  HIS LYS THR GLY PRO ASN LEU HIS GLY LEU PHE GLY ARG          
SEQRES   4 B  105  LYS THR GLY GLN ALA PRO GLY PHE THR TYR THR ASP ALA          
SEQRES   5 B  105  ASN LYS ASN LYS GLY ILE THR TRP LYS GLU GLU THR LEU          
SEQRES   6 B  105  MET GLU TYR LEU GLU ASN PRO LYS LYS TYR ILE PRO GLY          
SEQRES   7 B  105  THR LYS MET ILE PHE ALA GLY ILE LYS LYS LYS THR GLU          
SEQRES   8 B  105  ARG GLU ASP LEU ILE ALA TYR LEU LYS LYS ALA THR ASN          
SEQRES   9 B  105  GLU                                                          
SEQRES   1 C  105  ACE GLY ASP VAL GLU LYS GLY LYS LYS ILE PHE VAL GLN          
SEQRES   2 C  105  LYS CYS ALA GLN CYS HIS THR VAL GLU LYS GLY GLY LYS          
SEQRES   3 C  105  HIS LYS THR GLY PRO ASN LEU HIS GLY LEU PHE GLY ARG          
SEQRES   4 C  105  LYS THR GLY GLN ALA PRO GLY PHE THR TYR THR ASP ALA          
SEQRES   5 C  105  ASN LYS ASN LYS GLY ILE THR TRP LYS GLU GLU THR LEU          
SEQRES   6 C  105  MET GLU TYR LEU GLU ASN PRO LYS LYS TYR ILE PRO GLY          
SEQRES   7 C  105  THR LYS MET ILE PHE ALA GLY ILE LYS LYS LYS THR GLU          
SEQRES   8 C  105  ARG GLU ASP LEU ILE ALA TYR LEU LYS LYS ALA THR ASN          
SEQRES   9 C  105  GLU                                                          
HET    ACE  A   0       3                                                       
HET    ACE  B   0       3                                                       
HET    ACE  C   0       3                                                       
HET    HEC  A 105      43                                                       
HET    NO3  A 106       4                                                       
HET    NO3  A 107       4                                                       
HET    NO3  A 108       4                                                       
HET    NO3  A 109       4                                                       
HET    NO3  A 110       4                                                       
HET    NO3  A 111       4                                                       
HET    NO3  A 112       4                                                       
HET    NO3  A 113       4                                                       
HET    HEC  B 105      43                                                       
HET    NO3  B 106       4                                                       
HET    NO3  B 107       4                                                       
HET    NO3  B 108       4                                                       
HET    NO3  B 109       4                                                       
HET    NO3  B 110       4                                                       
HET    NO3  B 111       4                                                       
HET    NO3  B 112       4                                                       
HET    NO3  B 113       4                                                       
HET    HEC  C 105      43                                                       
HET    NO3  C 106       4                                                       
HET    NO3  C 107       4                                                       
HET    NO3  C 108       4                                                       
HET    NO3  C 109       4                                                       
HET    NO3  C 110       4                                                       
HET    NO3  C 111       4                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     HEC HEME C                                                           
HETNAM     NO3 NITRATE ION                                                      
FORMUL   1  ACE    3(C2 H4 O)                                                   
FORMUL   4  HEC    3(C34 H34 FE N4 O4)                                          
FORMUL   5  NO3    22(N O3 1-)                                                  
FORMUL  29  HOH   *507(H2 O)                                                    
HELIX    1   1 ASP A    2  CYS A   14  1                                  13    
HELIX    2   2 THR A   49  ASN A   54  1                                   6    
HELIX    3   3 LYS A   60  ASN A   70  1                                  11    
HELIX    4   4 ASN A   70  ILE A   75  1                                   6    
HELIX    5   5 LYS A   87  THR A  102  1                                  16    
HELIX    6   6 ASP B    2  CYS B   14  1                                  13    
HELIX    7   7 THR B   49  LYS B   55  1                                   7    
HELIX    8   8 LYS B   60  ASN B   70  1                                  11    
HELIX    9   9 ASN B   70  ILE B   75  1                                   6    
HELIX   10  10 LYS B   87  THR B  102  1                                  16    
HELIX   11  11 ASP C    2  CYS C   14  1                                  13    
HELIX   12  12 THR C   49  LYS C   55  1                                   7    
HELIX   13  13 LYS C   60  ASN C   70  1                                  11    
HELIX   14  14 ASN C   70  ILE C   75  1                                   6    
HELIX   15  15 LYS C   87  THR C  102  1                                  16    
LINK         C   ACE A   0                 N   GLY A   1     1555   1555  1.35  
LINK         SG  CYS A  14                 CAB HEC A 105     1555   1555  1.77  
LINK         NE2 HIS A  18                FE   HEC A 105     1555   1555  2.01  
LINK         SD  MET A  80                FE   HEC A 105     1555   1555  2.34  
LINK         C   ACE B   0                 N   GLY B   1     1555   1555  1.36  
LINK         SG  CYS B  14                 CAB HEC B 105     1555   1555  1.80  
LINK         NE2 HIS B  18                FE   HEC B 105     1555   1555  1.98  
LINK         SD  MET B  80                FE   HEC B 105     1555   1555  2.43  
LINK         C   ACE C   0                 N   GLY C   1     1555   1555  1.34  
LINK         SG  CYS C  14                 CAB HEC C 105     1555   1555  1.81  
LINK         NE2 HIS C  18                FE   HEC C 105     1555   1555  1.97  
LINK         SD  MET C  80                FE   HEC C 105     1555   1555  2.35  
SITE     1 AC1 23 LYS A  13  CYS A  14  GLN A  16  CYS A  17                    
SITE     2 AC1 23 HIS A  18  THR A  28  GLY A  29  PRO A  30                    
SITE     3 AC1 23 THR A  40  GLY A  41  TYR A  48  THR A  49                    
SITE     4 AC1 23 ASN A  52  TRP A  59  TYR A  67  THR A  78                    
SITE     5 AC1 23 LYS A  79  MET A  80  ILE A  81  PHE A  82                    
SITE     6 AC1 23 HOH A 125  HOH A 133  HOH B 135                               
SITE     1 AC2  4 GLU A   4  LYS A   7  LYS C  72  ALA C  83                    
SITE     1 AC3  7 LYS A   8  LYS C  13  GLY C  84  ILE C  85                    
SITE     2 AC3  7 LYS C  86  HOH C 138  HOH C 207                               
SITE     1 AC4  7 LYS A   8  VAL A  11  GLN A  12  PHE C  82                    
SITE     2 AC4  7 ALA C  83  GLY C  84  HOH C 207                               
SITE     1 AC5  5 LYS A  13  HOH A 276  HOH A 413  GLN B  12                    
SITE     2 AC5  5 NO3 B 107                                                     
SITE     1 AC6  9 THR A  19  VAL A  20  GLU A  21  HOH A 148                    
SITE     2 AC6  9 HOH A 164  HOH A 301  HOH A 515  THR C  28                    
SITE     3 AC6  9 ILE C  81                                                     
SITE     1 AC7  4 PHE A  36  LYS A  99  ASN A 103  HOH A 156                    
SITE     1 AC8  7 PHE A  82  ALA A  83  GLY A  84  HOH A 138                    
SITE     2 AC8  7 LYS B   8  VAL B  11  GLN B  12                               
SITE     1 AC9  6 GLU A   4  LYS A   5  LYS A   8  HOH A 356                    
SITE     2 AC9  6 HOH A 463  HOH A 482                                          
SITE     1 BC1 22 LYS B  13  CYS B  14  CYS B  17  HIS B  18                    
SITE     2 BC1 22 THR B  28  GLY B  29  PRO B  30  THR B  40                    
SITE     3 BC1 22 GLY B  41  TYR B  48  THR B  49  ASN B  52                    
SITE     4 BC1 22 TRP B  59  TYR B  67  THR B  78  LYS B  79                    
SITE     5 BC1 22 MET B  80  ILE B  81  PHE B  82  LEU B  94                    
SITE     6 BC1 22 HOH B 152  HOH B 160                                          
SITE     1 BC2  5 LYS A  72  ALA A  83  GLU B   4  LYS B   7                    
SITE     2 BC2  5 HOH B 411                                                     
SITE     1 BC3  9 LYS A  13  GLY A  84  ILE A  85  LYS A  86                    
SITE     2 BC3  9 NO3 A 109  HOH A 138  LYS B   8  HOH B 131                    
SITE     3 BC3  9 HOH B 277                                                     
SITE     1 BC4  8 LYS B  13  GLY B  84  ILE B  85  LYS B  86                    
SITE     2 BC4  8 HOH B 141  HOH B 326  HOH B 490  LYS C   8                    
SITE     1 BC5  9 THR A  28  ILE A  81  PHE B  10  THR B  19                    
SITE     2 BC5  9 VAL B  20  GLU B  21  HOH B 127  HOH B 135                    
SITE     3 BC5  9 HOH B 245                                                     
SITE     1 BC6  5 GLU B   4  LYS B   5  LYS B   8  HOH B 362                    
SITE     2 BC6  5 HOH B 373                                                     
SITE     1 BC7  7 GLY B  45  PHE B  46  THR B  47  HOH B 123                    
SITE     2 BC7  7 HOH B 140  HOH B 169  HOH B 511                               
SITE     1 BC8  7 PHE B  82  ALA B  83  GLY B  84  HOH B 203                    
SITE     2 BC8  7 HOH B 518  LYS C   8  VAL C  11                               
SITE     1 BC9 10 PHE B  36  GLY B  37  HOH B 210  HOH B 352                    
SITE     2 BC9 10 PHE C  36  LYS C  60  GLU C  61  LYS C  99                    
SITE     3 BC9 10 HOH C 273  HOH C 408                                          
SITE     1 CC1 25 VAL A  11  HOH A 515  LYS C  13  CYS C  14                    
SITE     2 CC1 25 GLN C  16  CYS C  17  HIS C  18  THR C  28                    
SITE     3 CC1 25 GLY C  29  PRO C  30  THR C  40  GLY C  41                    
SITE     4 CC1 25 TYR C  48  THR C  49  ASN C  52  TRP C  59                    
SITE     5 CC1 25 TYR C  67  THR C  78  LYS C  79  MET C  80                    
SITE     6 CC1 25 ILE C  81  PHE C  82  LEU C  94  HOH C 145                    
SITE     7 CC1 25 HOH C 155                                                     
SITE     1 CC2  6 LYS B  72  ALA B  83  HOH B 146  GLU C   4                    
SITE     2 CC2  6 LYS C   7  HOH C 521                                          
SITE     1 CC3  3 GLN A  12  GLN C  12  LYS C  13                               
SITE     1 CC4  8 THR B  28  ILE B  81  HOH B 155  HOH B 289                    
SITE     2 CC4  8 PHE C  10  THR C  19  VAL C  20  GLU C  21                    
SITE     1 CC5  7 PHE B  36  LYS B  99  ASN B 103  HOH B 352                    
SITE     2 CC5  7 PHE C  36  LYS C  99  ASN C 103                               
SITE     1 CC6 10 PHE B  36  LYS B  60  GLU B  61  GLU B  62                    
SITE     2 CC6 10 LYS B  99  HOH B 398  PHE C  36  GLY C  37                    
SITE     3 CC6 10 HOH C 132  HOH C 164                                          
SITE     1 CC7  7 MET B  65  GLU B  66  GLU B  69  ARG B  91                    
SITE     2 CC7  7 HOH B 180  HOH B 328  LYS C  88                               
CRYST1   79.695   79.695   89.247  90.00  90.00 120.00 P 31 2 1     18          
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      0.012548  0.007244  0.000000        0.00000                         
SCALE2      0.000000  0.014489  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011205        0.00000                         
HETATM    1  C   ACE A   0       0.423   3.837  26.724  1.00 30.80           C  
HETATM    2  O   ACE A   0       1.598   3.421  26.774  1.00 31.77           O  
HETATM    3  CH3 ACE A   0      -0.708   2.843  26.716  1.00 30.86           C  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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