REMARK 2 REMARK 2 RESOLUTION. 2.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.1.24 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 87.71 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.5 REMARK 3 NUMBER OF REFLECTIONS : 37096 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) : 0.228 REMARK 3 R VALUE (WORKING SET) : 0.224 REMARK 3 FREE R VALUE : 0.302 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1957 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) : 2.60 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.67 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2754 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : 0.3420 REMARK 3 BIN FREE R VALUE SET COUNT : 133 REMARK 3 BIN FREE R VALUE : 0.4530 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7768 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 116 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 79.24 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 64.09 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.60000 REMARK 3 B22 (A**2) : -1.19000 REMARK 3 B33 (A**2) : 0.58000 REMARK 3 B12 (A**2) : 0.00000 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): 0.710 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.372 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.283 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 13.137 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.939 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.893 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7951 ; 0.065 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): 6867 ; 0.002 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10818 ; 4.344 ; 1.940 REMARK 3 BOND ANGLES OTHERS (DEGREES): 16116 ; 2.155 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 999 ;11.645 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1211 ; 0.446 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 8846 ; 0.022 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 1567 ; 0.008 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 1972 ; 0.311 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 8554 ; 0.321 ; 0.300 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): 4887 ; 0.150 ; 0.500 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 458 ; 0.254 ; 0.500 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): 12 ; 0.271 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): 34 ; 0.368 ; 0.300 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 4 ; 0.266 ; 0.500 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): 5011 ; 3.574 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 8118 ; 5.482 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2940 ; 4.514 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2700 ; 6.629 ; 3.000 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 : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH 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 1YMH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-JAN-05. REMARK 100 THE RCSB ID CODE IS RCSB031684. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 05-FEB-04 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.1 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ESRF REMARK 200 BEAMLINE : ID29 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.720169 REMARK 200 MONOCHROMATOR : SI REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 210 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 39109 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.600 REMARK 200 RESOLUTION RANGE LOW (A) : 88.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.8 REMARK 200 DATA REDUNDANCY : 11.000 REMARK 200 R MERGE (I) : 0.05800 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 15.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.66 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 11.00 REMARK 200 R MERGE FOR SHELL (I) : 0.48900 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 4.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: PDB ENTRY 1MHH REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 51.10 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.50 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 9% PEG5K, 100MM NA CACODYLATE, PH 5.1, REMARK 280 VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z 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 -1.000000 0.000000 0.000000 38.57150 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 74.34900 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 55.73450 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 74.34900 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 38.57150 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 55.73450 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, E 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, F 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 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 NH1 ARG A 27F O GLY D 127 2555 2.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 ASP A 1 N ASP A 1 CA 0.228 REMARK 500 MET A 4 CG MET A 4 SD -0.215 REMARK 500 GLN A 6 CA GLN A 6 C -0.158 REMARK 500 SER A 9 C SER A 9 O 0.165 REMARK 500 VAL A 13 CA VAL A 13 CB -0.192 REMARK 500 VAL A 13 CB VAL A 13 CG1 0.133 REMARK 500 ALA A 15 CA ALA A 15 CB -0.166 REMARK 500 GLU A 17 CD GLU A 17 OE1 0.155 REMARK 500 SER A 22 CB SER A 22 OG 0.110 REMARK 500 CYS A 23 CB CYS A 23 SG -0.156 REMARK 500 LYS A 24 CD LYS A 24 CE 0.196 REMARK 500 SER A 25 CB SER A 25 OG -0.130 REMARK 500 SER A 26 C SER A 26 O -0.122 REMARK 500 GLN A 27 CG GLN A 27 CD 0.142 REMARK 500 GLN A 27 CD GLN A 27 OE1 0.174 REMARK 500 ARG A 29 NE ARG A 29 CZ 0.088 REMARK 500 TYR A 32 CD1 TYR A 32 CE1 0.163 REMARK 500 TYR A 36 CG TYR A 36 CD2 -0.091 REMARK 500 TYR A 36 CZ TYR A 36 CE2 -0.099 REMARK 500 LYS A 39 CA LYS A 39 CB -0.148 REMARK 500 LYS A 39 CD LYS A 39 CE 0.152 REMARK 500 GLN A 42 CA GLN A 42 CB 0.141 REMARK 500 SER A 43 CB SER A 43 OG -0.197 REMARK 500 LYS A 45 N LYS A 45 CA 0.149 REMARK 500 LYS A 45 CA LYS A 45 CB -0.150 REMARK 500 LYS A 45 CG LYS A 45 CD 0.226 REMARK 500 LYS A 45 CE LYS A 45 NZ 0.178 REMARK 500 VAL A 46 CA VAL A 46 CB -0.234 REMARK 500 VAL A 46 CB VAL A 46 CG2 -0.220 REMARK 500 TYR A 49 CE2 TYR A 49 CD2 0.299 REMARK 500 TRP A 50 CE3 TRP A 50 CZ3 0.261 REMARK 500 ALA A 51 CA ALA A 51 CB -0.156 REMARK 500 SER A 52 CB SER A 52 OG 0.154 REMARK 500 VAL A 58 CA VAL A 58 CB 0.148 REMARK 500 ASP A 60 CA ASP A 60 CB 0.193 REMARK 500 ARG A 61 CB ARG A 61 CG -0.171 REMARK 500 ARG A 61 NE ARG A 61 CZ -0.084 REMARK 500 ARG A 61 CZ ARG A 61 NH1 0.079 REMARK 500 ARG A 61 CZ ARG A 61 NH2 0.108 REMARK 500 ARG A 65 N ARG A 65 CA -0.120 REMARK 500 GLY A 68 CA GLY A 68 C -0.103 REMARK 500 GLY A 68 C GLY A 68 O 0.134 REMARK 500 SER A 76 CA SER A 76 CB -0.114 REMARK 500 VAL A 78 N VAL A 78 CA -0.121 REMARK 500 VAL A 78 CB VAL A 78 CG1 -0.304 REMARK 500 GLN A 79 CG GLN A 79 CD 0.170 REMARK 500 GLU A 81 CG GLU A 81 CD 0.163 REMARK 500 GLU A 81 CD GLU A 81 OE1 0.079 REMARK 500 ASP A 82 CA ASP A 82 CB -0.167 REMARK 500 TYR A 86 CG TYR A 86 CD2 0.085 REMARK 500 REMARK 500 THIS ENTRY HAS 436 BOND DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 MET A 4 CG - SD - CE ANGL. DEV. = 16.1 DEGREES REMARK 500 MET A 21 CG - SD - CE ANGL. DEV. = 11.3 DEGREES REMARK 500 LEU A 27B CB - CG - CD1 ANGL. DEV. = 15.3 DEGREES REMARK 500 LEU A 27C CB - CG - CD1 ANGL. DEV. = 11.0 DEGREES REMARK 500 ARG A 27F NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES REMARK 500 ARG A 29 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES REMARK 500 LEU A 33 CA - CB - CG ANGL. DEV. = -14.9 DEGREES REMARK 500 LYS A 45 CD - CE - NZ ANGL. DEV. = -14.6 DEGREES REMARK 500 TYR A 49 CG - CD2 - CE2 ANGL. DEV. = -5.3 DEGREES REMARK 500 ARG A 54 NE - CZ - NH2 ANGL. DEV. = 3.2 DEGREES REMARK 500 ASP A 60 CB - CG - OD2 ANGL. DEV. = 6.8 DEGREES REMARK 500 ARG A 61 NE - CZ - NH1 ANGL. DEV. = -7.3 DEGREES REMARK 500 THR A 63 CA - CB - CG2 ANGL. DEV. = -15.8 DEGREES REMARK 500 SER A 77 N - CA - CB ANGL. DEV. = -9.6 DEGREES REMARK 500 VAL A 78 CB - CA - C ANGL. DEV. = 11.8 DEGREES REMARK 500 GLU A 81 OE1 - CD - OE2 ANGL. DEV. = -9.0 DEGREES REMARK 500 GLN A 83 N - CA - CB ANGL. DEV. = 13.5 DEGREES REMARK 500 VAL A 85 O - C - N ANGL. DEV. = -9.8 DEGREES REMARK 500 TYR A 87 CG - CD1 - CE1 ANGL. DEV. = 5.2 DEGREES REMARK 500 TYR A 92 CZ - CE2 - CD2 ANGL. DEV. = -5.6 DEGREES REMARK 500 ILE A 93 CA - CB - CG2 ANGL. DEV. = 16.8 DEGREES REMARK 500 PRO A 95 N - CD - CG ANGL. DEV. = 12.7 DEGREES REMARK 500 THR A 102 CA - CB - CG2 ANGL. DEV. = -9.8 DEGREES REMARK 500 LEU A 104 CB - CA - C ANGL. DEV. = -13.2 DEGREES REMARK 500 ARG A 108 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES REMARK 500 ARG A 108 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES REMARK 500 ALA A 109 CB - CA - C ANGL. DEV. = 10.6 DEGREES REMARK 500 ASP A 110 CB - CG - OD1 ANGL. DEV. = 6.2 DEGREES REMARK 500 ASP A 110 CB - CG - OD2 ANGL. DEV. = -6.8 DEGREES REMARK 500 THR A 114 OG1 - CB - CG2 ANGL. DEV. = -18.6 DEGREES REMARK 500 THR A 114 N - CA - C ANGL. DEV. = -20.8 DEGREES REMARK 500 VAL A 115 CB - CA - C ANGL. DEV. = -16.7 DEGREES REMARK 500 SER A 131 CB - CA - C ANGL. DEV. = 13.4 DEGREES REMARK 500 ALA A 130 O - C - N ANGL. DEV. = -11.3 DEGREES REMARK 500 LEU A 136 CB - CG - CD1 ANGL. DEV. = 10.4 DEGREES REMARK 500 LEU A 136 CB - CG - CD2 ANGL. DEV. = -11.8 DEGREES REMARK 500 LYS A 142 CD - CE - NZ ANGL. DEV. = 14.1 DEGREES REMARK 500 LYS A 147 CA - C - N ANGL. DEV. = -13.5 DEGREES REMARK 500 ASP A 151 C - N - CA ANGL. DEV. = 16.1 DEGREES REMARK 500 ARG A 155 NE - CZ - NH2 ANGL. DEV. = 5.1 DEGREES REMARK 500 ASN A 157 N - CA - CB ANGL. DEV. = 10.8 DEGREES REMARK 500 VAL A 159 CA - CB - CG2 ANGL. DEV. = 11.1 DEGREES REMARK 500 VAL A 159 C - N - CA ANGL. DEV. = 23.3 DEGREES REMARK 500 ASP A 165 CB - CG - OD2 ANGL. DEV. = -7.6 DEGREES REMARK 500 ASP A 167 CB - CG - OD1 ANGL. DEV. = 7.4 DEGREES REMARK 500 TYR A 173 CB - CG - CD1 ANGL. DEV. = -4.2 DEGREES REMARK 500 MET A 175 CB - CA - C ANGL. DEV. = -12.5 DEGREES REMARK 500 THR A 178 CA - C - N ANGL. DEV. = -13.9 DEGREES REMARK 500 LEU A 181 CB - CG - CD1 ANGL. DEV. = 10.7 DEGREES REMARK 500 ASP A 184 CB - CG - OD2 ANGL. DEV. = 6.5 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 172 ANGLE DEVIATIONS. 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 ALA A 51 -35.60 52.21 REMARK 500 SER A 67 142.67 -174.25 REMARK 500 GLN A 83 100.19 -53.54 REMARK 500 ALA A 84 -171.02 -174.43 REMARK 500 SER A 116 128.59 -173.08 REMARK 500 PRO A 120 -145.38 -68.97 REMARK 500 SER A 122 -80.26 -29.03 REMARK 500 LEU A 125 -76.89 -52.71 REMARK 500 THR A 126 -41.94 -1.62 REMARK 500 ILE A 144 143.31 -170.72 REMARK 500 VAL A 146 145.53 -173.18 REMARK 500 ASP A 151 -91.65 78.20 REMARK 500 SER A 153 -29.53 -158.90 REMARK 500 GLU A 154 88.56 -28.54 REMARK 500 ASN A 157 106.40 -163.90 REMARK 500 VAL A 159 90.49 -67.31 REMARK 500 GLN A 166 105.97 -49.90 REMARK 500 ASP A 167 118.46 -13.52 REMARK 500 THR A 172 -160.93 -116.29 REMARK 500 LEU A 181 -130.46 -140.47 REMARK 500 ASN A 190 -148.63 -59.90 REMARK 500 SER A 191 165.68 -45.66 REMARK 500 GLN B 39 115.83 -169.22 REMARK 500 THR B 54 -1.77 -155.69 REMARK 500 ARG B 66 16.54 -68.25 REMARK 500 SER B 70 -164.67 -111.60 REMARK 500 GLU B 72 76.49 -163.89 REMARK 500 SER B 76 55.02 34.65 REMARK 500 SER B 82B 90.55 29.41 REMARK 500 LEU B 82C 177.59 -57.49 REMARK 500 ALA B 88 165.64 174.93 REMARK 500 ARG B 98 7.51 -67.88 REMARK 500 GLN B 99 27.26 81.07 REMARK 500 PRO B 119 -165.94 -62.10 REMARK 500 GLU B 148 177.09 -48.33 REMARK 500 ASN B 155 60.35 39.22 REMARK 500 SER B 160 -65.60 -126.00 REMARK 500 HIS B 164 94.32 -172.00 REMARK 500 GLN B 171 105.52 174.81 REMARK 500 SER B 186 -18.86 -44.78 REMARK 500 TRP B 188 -76.26 -89.87 REMARK 500 PRO B 189 -109.18 -5.14 REMARK 500 SER B 190 -104.99 55.25 REMARK 500 PRO B 212 171.18 -50.20 REMARK 500 ALA E 830 -73.48 -49.25 REMARK 500 ASP E 831 36.95 -78.32 REMARK 500 PHE E 843 -36.91 -39.71 REMARK 500 ILE C 2 152.04 -42.65 REMARK 500 PRO C 8 -162.27 -75.12 REMARK 500 TYR C 32 66.64 -106.17 REMARK 500 REMARK 500 THIS ENTRY HAS 106 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 LEU A 125 THR A 126 146.50 REMARK 500 GLY A 152 SER A 153 -141.39 REMARK 500 GLY A 158 VAL A 159 143.17 REMARK 500 ASN A 190 SER A 191 147.24 REMARK 500 PRO A 204 ILE A 205 142.45 REMARK 500 SER A 208 PHE A 209 -149.01 REMARK 500 GLU B 148 PRO B 149 -56.90 REMARK 500 PRO B 189 SER B 190 111.12 REMARK 500 LYS E 818 GLU E 819 -140.35 REMARK 500 GLU E 820 VAL E 821 140.18 REMARK 500 ASN C 27D SER C 27E -148.45 REMARK 500 PHE D 91 CYS D 92 145.73 REMARK 500 SER D 134 MET D 135 116.45 REMARK 500 PRO D 149 VAL D 150 141.71 REMARK 500 TRP D 188 PRO D 189 -67.85 REMARK 500 LYS F 818 GLU F 819 -140.97 REMARK 500 ASP F 831 GLY F 832 -146.74 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 GLN A 156 0.19 SIDE CHAIN REMARK 500 ASN A 157 0.07 SIDE CHAIN REMARK 500 TYR A 173 0.09 SIDE CHAIN REMARK 500 ASN D 133 0.14 SIDE CHAIN REMARK 500 ARG D 213 0.21 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ILE A 2 12.05 REMARK 500 SER A 76 -10.62 REMARK 500 PRO A 119 -10.66 REMARK 500 GLN A 156 -10.89 REMARK 500 ASN A 157 16.75 REMARK 500 VAL A 159 18.10 REMARK 500 LEU A 160 15.00 REMARK 500 TYR A 173 -10.95 REMARK 500 HIS A 198 -10.28 REMARK 500 THR A 200 -13.11 REMARK 500 ILE B 2 13.72 REMARK 500 PRO B 9 11.46 REMARK 500 LEU B 45 -10.84 REMARK 500 SER B 70 -10.97 REMARK 500 ASP B 101 10.88 REMARK 500 ALA B 125 10.74 REMARK 500 ALA B 130 11.98 REMARK 500 MET B 135 16.75 REMARK 500 GLU B 148 -19.27 REMARK 500 PRO B 149 -10.97 REMARK 500 SER B 156 -10.41 REMARK 500 GLU B 191 10.52 REMARK 500 PHE E 839 13.11 REMARK 500 ALA E 850 -10.93 REMARK 500 MET C 21 -10.63 REMARK 500 PRO C 59 11.75 REMARK 500 ALA C 84 -10.86 REMARK 500 PRO D 9 10.52 REMARK 500 LYS D 23 11.01 REMARK 500 THR D 30 -11.49 REMARK 500 ASN D 38 13.28 REMARK 500 ALA D 60 -10.08 REMARK 500 ALA D 125 -11.16 REMARK 500 TRP D 188 -27.27 REMARK 500 GLU F 820 13.65 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 GLN A 83 6.4 L L EXPECTING SP3 REMARK 500 ALA A 111 24.3 L L OUTSIDE RANGE REMARK 500 ALA A 130 14.2 L L OUTSIDE RANGE REMARK 500 ASN A 138 22.5 L L OUTSIDE RANGE REMARK 500 TYR A 140 23.8 L L OUTSIDE RANGE REMARK 500 TRP A 148 24.3 L L OUTSIDE RANGE REMARK 500 ASP A 151 15.2 L L OUTSIDE RANGE REMARK 500 GLU A 154 24.6 L L OUTSIDE RANGE REMARK 500 ASN A 157 24.0 L L OUTSIDE RANGE REMARK 500 ASP A 167 23.6 L L OUTSIDE RANGE REMARK 500 SER A 177 24.4 L L OUTSIDE RANGE REMARK 500 ASN A 190 23.4 L L OUTSIDE RANGE REMARK 500 GLU A 195 23.0 L L OUTSIDE RANGE REMARK 500 THR A 200 14.4 L L OUTSIDE RANGE REMARK 500 ILE A 205 20.0 L L OUTSIDE RANGE REMARK 500 ASN A 212 13.4 L L OUTSIDE RANGE REMARK 500 GLN B 3 23.7 L L OUTSIDE RANGE REMARK 500 THR B 58 45.1 L L OUTSIDE RANGE REMARK 500 ASP B 86 23.6 L L OUTSIDE RANGE REMARK 500 PHE B 91 21.1 L L OUTSIDE RANGE REMARK 500 GLN B 99 24.5 L L OUTSIDE RANGE REMARK 500 ASP B 101 20.9 L L OUTSIDE RANGE REMARK 500 VAL B 109 21.9 L L OUTSIDE RANGE REMARK 500 VAL B 111 13.3 L L OUTSIDE RANGE REMARK 500 ALA B 125 15.6 L L OUTSIDE RANGE REMARK 500 SER B 128 23.8 L L OUTSIDE RANGE REMARK 500 GLU B 148 18.9 L L OUTSIDE RANGE REMARK 500 LEU B 177 8.9 L L EXPECTING SP3 REMARK 500 THR B 187 21.9 L L OUTSIDE RANGE REMARK 500 TRP B 188 23.7 L L OUTSIDE RANGE REMARK 500 SER B 190 20.3 L L OUTSIDE RANGE REMARK 500 ALA B 201 24.4 L L OUTSIDE RANGE REMARK 500 LYS B 208 22.4 L L OUTSIDE RANGE REMARK 500 GLU E 819 21.1 L L OUTSIDE RANGE REMARK 500 GLU E 820 2.5 L L EXPECTING SP3 REMARK 500 PHE E 839 22.8 L L OUTSIDE RANGE REMARK 500 ALA E 854 23.8 L L OUTSIDE RANGE REMARK 500 PHE C 71 24.4 L L OUTSIDE RANGE REMARK 500 ASN C 137 22.2 L L OUTSIDE RANGE REMARK 500 SER C 177 24.5 L L OUTSIDE RANGE REMARK 500 GLU C 187 24.8 L L OUTSIDE RANGE REMARK 500 ILE C 205 24.6 L L OUTSIDE RANGE REMARK 500 CYS C 214 22.9 L L OUTSIDE RANGE REMARK 500 LEU D 45 23.6 L L OUTSIDE RANGE REMARK 500 GLU D 56 21.1 L L OUTSIDE RANGE REMARK 500 LYS D 83 24.7 L L OUTSIDE RANGE REMARK 500 GLN D 131 24.2 L L OUTSIDE RANGE REMARK 500 THR D 132 5.9 L L EXPECTING SP3 REMARK 500 SER D 134 3.3 L L EXPECTING SP3 REMARK 500 VAL D 183 24.6 L L OUTSIDE RANGE REMARK 500 REMARK 500 THIS ENTRY HAS 58 CHIRALITY DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL