REMARK 2 REMARK 2 RESOLUTION. 3.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 6.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 92.0 REMARK 3 NUMBER OF REFLECTIONS : 26595 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.245 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6458 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 0 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 35.30 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 28.40 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.022 REMARK 3 BOND ANGLES (DEGREES) : 3.80 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PARAM19X.PRO REMARK 3 PARAMETER FILE 2 : NULL REMARK 3 TOPOLOGY FILE 1 : TOPH19X.PRO REMARK 3 TOPOLOGY FILE 2 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1R24 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-JUL-99. REMARK 100 THE RCSB ID CODE IS RCSB007331. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : 270 REMARK 200 PH : 7.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU300 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NI FILTER REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 300 MM PLATE REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 26595 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.100 REMARK 200 RESOLUTION RANGE LOW (A) : 6.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 92.0 REMARK 200 DATA REDUNDANCY : 2.200 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.07500 REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MERLOT, X-PLOR REMARK 200 STARTING MODEL: FAB FROM YST9.1 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 73.06 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.57 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.0 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,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 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 41.03500 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 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: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA,PQS REMARK 350 TOTAL BURIED SURFACE AREA: 3470 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19190 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -24.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA,PQS REMARK 350 TOTAL BURIED SURFACE AREA: 3390 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19290 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 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 O SER D 122 C ALA D 123 1.05 REMARK 500 NZ LYS B 212 OD2 ASP B 214 1.24 REMARK 500 O TYR A 50 N SER A 52 1.32 REMARK 500 O PRO D 41 N LYS D 43 1.34 REMARK 500 O ARG A 188 ND1 HIS A 189 1.35 REMARK 500 N ILE C 21 O LEU C 73 1.36 REMARK 500 O GLY C 30 N PHE C 32 1.37 REMARK 500 OG SER A 201 N THR A 202 1.39 REMARK 500 O GLY D 166 N LEU D 168 1.41 REMARK 500 NE2 GLN C 124 OG SER C 131 1.42 REMARK 500 N LEU B 133 O GLY B 148 1.42 REMARK 500 N THR C 5 O ARG C 24 1.43 REMARK 500 O SER C 9 N LYS C 103 1.44 REMARK 500 OD1 ASN A 137 OG SER A 174 1.49 REMARK 500 N CYS B 22 O LEU B 79 1.49 REMARK 500 N CYS A 23 O TYR A 71 1.52 REMARK 500 O ARG B 18 N MET B 83 1.54 REMARK 500 O SER B 195 OG SER B 199 1.58 REMARK 500 OG SER C 127 OH TYR D 131 1.60 REMARK 500 O SER D 122 O ALA D 123 1.63 REMARK 500 O CYS D 137 OD2 ASP D 139 1.65 REMARK 500 NE ARG D 38 OE2 GLU D 46 1.65 REMARK 500 N CYS B 204 O ILE B 216 1.67 REMARK 500 NZ LYS A 147 OE2 GLU A 154 1.78 REMARK 500 O PRO B 41 N LYS B 43 1.79 REMARK 500 O ASP A 17 N LEU A 78 1.81 REMARK 500 N ALA A 130 O LEU A 181 1.87 REMARK 500 O GLY B 166 CD1 LEU B 168 1.88 REMARK 500 O ALA A 130 N LEU A 181 1.89 REMARK 500 N TYR D 131 O LEU D 150 1.90 REMARK 500 OG SER A 12 OH TYR A 140 1.90 REMARK 500 NE1 TRP D 163 OG SER D 188 1.91 REMARK 500 O TRP A 148 N ARG A 155 1.94 REMARK 500 NZ LYS B 212 CG ASP B 214 1.95 REMARK 500 OD2 ASP A 41 OG SER A 43 1.96 REMARK 500 OE1 GLN A 6 N GLY A 101 1.96 REMARK 500 CG PRO D 75 OD1 ASN D 77 1.96 REMARK 500 N TYR C 49 O ARG C 53 1.97 REMARK 500 O TYR C 50 N SER C 52 1.99 REMARK 500 CD LYS D 19 OE1 GLN D 82 1.99 REMARK 500 O GLY C 91 N TYR D 107 2.00 REMARK 500 O HIS A 198 N THR A 200 2.00 REMARK 500 O ILE C 150 N GLY C 152 2.01 REMARK 500 CZ ARG D 38 OE2 GLU D 46 2.02 REMARK 500 N ARG B 98 O TYR B 111 2.05 REMARK 500 NH2 ARG C 61 OD1 ASP C 82 2.05 REMARK 500 CB SER B 17 O MET B 83 2.05 REMARK 500 O ARG B 104 N LEU B 106 2.05 REMARK 500 O SER C 56 N VAL C 58 2.06 REMARK 500 CD2 LEU C 15 OE1 GLU C 80 2.07 REMARK 500 REMARK 500 THIS ENTRY HAS 68 CLOSE CONTACTS 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 N ASP B 1 OD1 ASN C 77 2656 2.01 REMARK 500 CG2 THR B 124 NE2 GLN C 156 1565 2.04 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 SER A 12 CA SER A 12 CB 0.112 REMARK 500 SER A 12 CB SER A 12 OG 0.080 REMARK 500 HIS A 189 NE2 HIS A 189 CD2 -0.066 REMARK 500 VAL A 206 CA VAL A 206 CB -0.135 REMARK 500 VAL B 5 CA VAL B 5 CB -0.159 REMARK 500 HIS B 35 NE2 HIS B 35 CD2 -0.075 REMARK 500 GLY B 54 CA GLY B 54 C 0.100 REMARK 500 VAL B 202 CA VAL B 202 CB 0.135 REMARK 500 HIS B 208 NE2 HIS B 208 CD2 -0.067 REMARK 500 ARG C 18 NE ARG C 18 CZ 0.079 REMARK 500 SER C 72 CA SER C 72 CB -0.100 REMARK 500 SER C 153 CA SER C 153 CB -0.101 REMARK 500 HIS C 198 NE2 HIS C 198 CD2 -0.072 REMARK 500 HIS D 35 NE2 HIS D 35 CD2 -0.073 REMARK 500 GLN D 114 CA GLN D 114 CB -0.136 REMARK 500 THR D 140 CA THR D 140 CB 0.168 REMARK 500 HIS D 208 NE2 HIS D 208 CD2 -0.079 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 ASP A 1 N - CA - C ANGL. DEV. = -16.8 DEGREES REMARK 500 ASP A 1 CA - C - N ANGL. DEV. = 15.1 DEGREES REMARK 500 MET A 4 CA - CB - CG ANGL. DEV. = 14.9 DEGREES REMARK 500 THR A 8 N - CA - CB ANGL. DEV. = 12.0 DEGREES REMARK 500 THR A 8 CA - CB - CG2 ANGL. DEV. = -10.9 DEGREES REMARK 500 SER A 10 N - CA - CB ANGL. DEV. = -10.7 DEGREES REMARK 500 SER A 10 N - CA - C ANGL. DEV. = -20.4 DEGREES REMARK 500 SER A 12 N - CA - C ANGL. DEV. = -28.7 DEGREES REMARK 500 VAL A 13 N - CA - C ANGL. DEV. = -44.3 DEGREES REMARK 500 VAL A 13 CA - C - O ANGL. DEV. = -18.9 DEGREES REMARK 500 VAL A 13 O - C - N ANGL. DEV. = 17.7 DEGREES REMARK 500 SER A 14 CA - C - N ANGL. DEV. = 15.6 DEGREES REMARK 500 LEU A 15 CA - C - N ANGL. DEV. = 15.2 DEGREES REMARK 500 ASP A 17 O - C - N ANGL. DEV. = 13.3 DEGREES REMARK 500 ILE A 20 N - CA - C ANGL. DEV. = -18.8 DEGREES REMARK 500 ARG A 24 CA - C - N ANGL. DEV. = -16.7 DEGREES REMARK 500 SER A 26 O - C - N ANGL. DEV. = -10.5 DEGREES REMARK 500 ILE A 29 CA - C - N ANGL. DEV. = 17.1 DEGREES REMARK 500 ILE A 29 O - C - N ANGL. DEV. = -14.0 DEGREES REMARK 500 TRP A 35 CD1 - CG - CD2 ANGL. DEV. = 5.1 DEGREES REMARK 500 TYR A 36 CB - CG - CD1 ANGL. DEV. = -5.8 DEGREES REMARK 500 GLN A 38 O - C - N ANGL. DEV. = -13.4 DEGREES REMARK 500 PRO A 40 C - N - CA ANGL. DEV. = 9.3 DEGREES REMARK 500 LEU A 44 CA - CB - CG ANGL. DEV. = -17.4 DEGREES REMARK 500 SER A 43 CA - C - N ANGL. DEV. = 21.7 DEGREES REMARK 500 SER A 43 O - C - N ANGL. DEV. = -15.6 DEGREES REMARK 500 LEU A 46 CA - CB - CG ANGL. DEV. = 18.7 DEGREES REMARK 500 LYS A 45 O - C - N ANGL. DEV. = -10.2 DEGREES REMARK 500 TYR A 49 CB - CG - CD1 ANGL. DEV. = -4.1 DEGREES REMARK 500 GLY A 57 O - C - N ANGL. DEV. = -10.2 DEGREES REMARK 500 TRP A 65 CD1 - CG - CD2 ANGL. DEV. = 7.3 DEGREES REMARK 500 TRP A 65 CE2 - CD2 - CG ANGL. DEV. = -5.9 DEGREES REMARK 500 THR A 74 O - C - N ANGL. DEV. = -14.5 DEGREES REMARK 500 SER A 76 N - CA - CB ANGL. DEV. = 9.1 DEGREES REMARK 500 SER A 76 CA - CB - OG ANGL. DEV. = 16.8 DEGREES REMARK 500 GLU A 80 O - C - N ANGL. DEV. = -13.2 DEGREES REMARK 500 ALA A 84 N - CA - C ANGL. DEV. = -17.3 DEGREES REMARK 500 THR A 85 CA - CB - OG1 ANGL. DEV. = -13.6 DEGREES REMARK 500 THR A 85 CA - CB - CG2 ANGL. DEV. = 8.8 DEGREES REMARK 500 CYS A 88 N - CA - C ANGL. DEV. = -29.2 DEGREES REMARK 500 PHE A 87 CA - C - N ANGL. DEV. = 13.6 DEGREES REMARK 500 PHE A 87 O - C - N ANGL. DEV. = -12.0 DEGREES REMARK 500 CYS A 88 O - C - N ANGL. DEV. = 9.9 DEGREES REMARK 500 TYR A 96 N - CA - C ANGL. DEV. = -20.7 DEGREES REMARK 500 GLY A 100 CA - C - N ANGL. DEV. = 19.4 DEGREES REMARK 500 GLY A 100 O - C - N ANGL. DEV. = -10.3 DEGREES REMARK 500 GLU A 105 CA - C - N ANGL. DEV. = -15.8 DEGREES REMARK 500 THR A 114 CB - CA - C ANGL. DEV. = 17.4 DEGREES REMARK 500 THR A 114 N - CA - CB ANGL. DEV. = -34.0 DEGREES REMARK 500 THR A 114 CA - CB - OG1 ANGL. DEV. = -14.8 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 375 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 THR A 8 103.26 102.16 REMARK 500 SER A 14 -131.38 -106.56 REMARK 500 SER A 26 -99.54 -71.85 REMARK 500 ASP A 28 107.71 -55.15 REMARK 500 PHE A 32 39.55 -85.34 REMARK 500 PRO A 40 -45.12 5.45 REMARK 500 ASP A 41 -114.66 -95.94 REMARK 500 LEU A 47 -56.05 -127.35 REMARK 500 TYR A 50 71.96 63.09 REMARK 500 THR A 51 -35.80 34.92 REMARK 500 SER A 60 23.46 -72.31 REMARK 500 LEU A 78 115.09 -36.03 REMARK 500 GLU A 80 -2.30 -44.38 REMARK 500 PRO A 120 120.85 -36.78 REMARK 500 SER A 122 -71.11 -58.43 REMARK 500 GLU A 123 -81.46 -21.16 REMARK 500 GLN A 124 -70.98 -32.51 REMARK 500 ASN A 137 -152.99 -80.85 REMARK 500 ASN A 138 109.32 -16.73 REMARK 500 GLN A 156 -71.20 -105.90 REMARK 500 ASN A 157 107.06 -46.28 REMARK 500 SER A 168 -71.31 -35.05 REMARK 500 SER A 171 -9.17 54.35 REMARK 500 ARG A 188 34.98 -62.95 REMARK 500 ASN A 190 -45.97 -144.33 REMARK 500 HIS A 198 122.89 170.53 REMARK 500 LYS A 199 -20.01 -22.12 REMARK 500 SER A 201 -160.37 -162.45 REMARK 500 THR A 202 -33.03 -144.93 REMARK 500 VAL B 2 79.03 25.71 REMARK 500 SER B 7 65.17 -174.79 REMARK 500 SER B 30 -16.87 -43.59 REMARK 500 MET B 34 -166.96 -119.15 REMARK 500 GLU B 42 -43.11 44.87 REMARK 500 ALA B 49 153.81 179.42 REMARK 500 ASP B 62 -24.35 -38.39 REMARK 500 ARG B 72 -169.80 -104.55 REMARK 500 ASP B 73 46.06 -175.25 REMARK 500 ASN B 74 -72.10 -36.00 REMARK 500 GLU B 89 4.68 -54.93 REMARK 500 ALA B 92 -174.48 176.58 REMARK 500 ARG B 104 88.82 48.72 REMARK 500 SER B 105 3.00 38.44 REMARK 500 ALA B 116 115.47 -168.75 REMARK 500 THR B 125 95.29 -19.50 REMARK 500 SER B 138 -59.04 59.57 REMARK 500 ASP B 139 98.48 -26.74 REMARK 500 THR B 140 -100.32 -141.41 REMARK 500 SER B 141 -79.40 -106.74 REMARK 500 SER B 144 133.69 175.95 REMARK 500 REMARK 500 THIS ENTRY HAS 113 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 94 PRO A 95 -37.14 REMARK 500 GLY B 157 PRO B 158 -55.43 REMARK 500 HIS B 208 PRO B 209 141.84 REMARK 500 TYR C 140 PRO C 141 -31.31 REMARK 500 SER C 203 PRO C 204 -141.05 REMARK 500 ALA D 40 PRO D 41 -149.93 REMARK 500 HIS D 208 PRO D 209 -146.39 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 TYR A 186 0.08 SIDE CHAIN REMARK 500 TYR B 107 0.08 SIDE CHAIN REMARK 500 TYR B 154 0.09 SIDE CHAIN REMARK 500 TYR C 96 0.10 SIDE CHAIN REMARK 500 TYR D 94 0.07 SIDE CHAIN REMARK 500 TYR D 107 0.09 SIDE CHAIN REMARK 500 TYR D 184 0.14 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 SER B 195 11.22 REMARK 500 ASP C 167 -10.87 REMARK 500 GLY D 102 -10.09 REMARK 500 ALA D 123 -16.79 REMARK 500 SER D 169 18.11 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 MET A 4 45.2 L L OUTSIDE RANGE REMARK 500 SER A 10 54.1 L L OUTSIDE RANGE REMARK 500 SER A 12 50.2 L L OUTSIDE RANGE REMARK 500 VAL A 13 67.6 L L OUTSIDE RANGE REMARK 500 SER A 52 24.6 L L OUTSIDE RANGE REMARK 500 PRO A 59 45.3 L L OUTSIDE RANGE REMARK 500 SER A 67 45.5 L L OUTSIDE RANGE REMARK 500 SER A 76 24.8 L L OUTSIDE RANGE REMARK 500 CYS A 88 52.6 L L OUTSIDE RANGE REMARK 500 TYR A 96 45.7 L L OUTSIDE RANGE REMARK 500 LEU A 104 45.1 L L OUTSIDE RANGE REMARK 500 THR A 114 63.6 L L OUTSIDE RANGE REMARK 500 ILE A 144 46.1 L L OUTSIDE RANGE REMARK 500 LEU A 179 45.2 L L OUTSIDE RANGE REMARK 500 VAL A 206 47.9 L L OUTSIDE RANGE REMARK 500 LEU B 11 45.3 L L OUTSIDE RANGE REMARK 500 ILE B 58 47.0 L L OUTSIDE RANGE REMARK 500 ALA B 116 45.4 L L OUTSIDE RANGE REMARK 500 SER B 138 24.3 L L OUTSIDE RANGE REMARK 500 LEU B 150 45.6 L L OUTSIDE RANGE REMARK 500 LEU B 168 49.7 L L OUTSIDE RANGE REMARK 500 THR B 196 46.1 L L OUTSIDE RANGE REMARK 500 SER B 211 23.5 L L OUTSIDE RANGE REMARK 500 ASP C 1 66.3 L L OUTSIDE RANGE REMARK 500 LEU C 11 46.5 L L OUTSIDE RANGE REMARK 500 ASP C 17 24.8 L L OUTSIDE RANGE REMARK 500 ASP C 41 46.2 L L OUTSIDE RANGE REMARK 500 TRP C 65 50.2 L L OUTSIDE RANGE REMARK 500 ALA C 84 48.9 L L OUTSIDE RANGE REMARK 500 ALA C 112 48.9 L L OUTSIDE RANGE REMARK 500 SER C 131 47.2 L L OUTSIDE RANGE REMARK 500 PRO C 141 23.5 L L OUTSIDE RANGE REMARK 500 ILE C 150 48.0 L L OUTSIDE RANGE REMARK 500 SER C 177 45.1 L L OUTSIDE RANGE REMARK 500 TYR C 192 47.1 L L OUTSIDE RANGE REMARK 500 THR C 197 47.3 L L OUTSIDE RANGE REMARK 500 LYS D 19 48.2 L L OUTSIDE RANGE REMARK 500 SER D 21 45.8 L L OUTSIDE RANGE REMARK 500 ASN D 74 24.9 L L OUTSIDE RANGE REMARK 500 ASN D 77 24.3 L L OUTSIDE RANGE REMARK 500 ALA D 116 61.3 L L OUTSIDE RANGE REMARK 500 SER D 122 45.8 L L OUTSIDE RANGE REMARK 500 THR D 124 46.5 L L OUTSIDE RANGE REMARK 500 PRO D 128 46.0 L L OUTSIDE RANGE REMARK 500 SER D 169 48.4 L L OUTSIDE RANGE REMARK 500 VAL D 172 48.3 L L OUTSIDE RANGE REMARK 500 SER D 211 23.1 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL