REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH R.L.BRADY,R.E.HUBBARD,D.J.KING,D.C.LOW,S.M.ROBERTS, REMARK 1 AUTH 2 R.J.TODD REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY DIFFRACTION REMARK 1 TITL 2 STUDY OF A CHIMERIC FAB' FRAGMENT OF AN ANTIBODY REMARK 1 TITL 3 BINDING TUMOUR CELLS REMARK 1 REF J.MOL.BIOL. V. 219 603 1991 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. 3.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PROLSQ REMARK 3 AUTHORS : KONNERT,HENDRICKSON REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : NULL 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 + TEST SET) : 0.176 REMARK 3 R VALUE (WORKING SET) : NULL 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 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6466 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) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL 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 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 BOND LENGTH (A) : 0.017 ; NULL REMARK 3 ANGLE DISTANCE (A) : 3.730 ; NULL REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL REMARK 3 REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION (A) : NULL ; NULL REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL REMARK 3 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL REMARK 3 PLANAR (DEGREES) : NULL ; NULL REMARK 3 STAGGERED (DEGREES) : NULL ; NULL REMARK 3 TRANSVERSE (DEGREES) : NULL ; 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 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1BBJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL 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: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 65.57 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.57 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL 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 33.75000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 104.40000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 46.60000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 104.40000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 33.75000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 46.60000 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 300 REMARK: REMARK 300 THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT CONTAINS TWO FAB REMARK 300 MOLECULES. ONLY ONE MOLECULE IS PRESENTED IN THIS ENTRY. REMARK 300 THE OTHER MOLECULE MAY BE GENERATED USING THE REMARK 300 TRANSFORMATION PRESENTED ON *MTRIX* RECORDS BELOW. 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3740 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 18760 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3740 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 18740 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 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 ND2 ASN A 28 O GLY A 68 2.01 REMARK 500 ND2 ASN L 28 O GLY L 68 2.01 REMARK 500 O VAL A 150 O VAL A 191 2.14 REMARK 500 O VAL L 150 O VAL L 191 2.14 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 CG1 VAL L 13 CG2 THR H 192 4466 1.87 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 MET L 4 C THR L 5 N -0.165 REMARK 500 TYR L 36 C GLN L 37 N -0.171 REMARK 500 HIS L 90 NE2 HIS L 90 CD2 -0.078 REMARK 500 LEU L 135 C LEU L 136 N -0.157 REMARK 500 TRP L 148 C LYS L 149 N -0.210 REMARK 500 ASN L 152 C ALA L 153 N 0.166 REMARK 500 SER L 168 C LYS L 169 N 0.143 REMARK 500 HIS L 198 NE2 HIS L 198 CD2 -0.077 REMARK 500 THR H 28 C PHE H 29 N -0.158 REMARK 500 HIS H 32 NE2 HIS H 32 CD2 -0.069 REMARK 500 GLY H 54 C ASN H 55 N 0.264 REMARK 500 CYS H 141 CA CYS H 141 CB -0.089 REMARK 500 LEU H 142 C VAL H 143 N -0.283 REMARK 500 HIS H 165 NE2 HIS H 165 CD2 -0.072 REMARK 500 HIS H 201 NE2 HIS H 201 CD2 -0.076 REMARK 500 MET A 4 C THR A 5 N -0.165 REMARK 500 TYR A 36 C GLN A 37 N -0.171 REMARK 500 HIS A 90 NE2 HIS A 90 CD2 -0.078 REMARK 500 LEU A 135 C LEU A 136 N -0.156 REMARK 500 TRP A 148 C LYS A 149 N -0.211 REMARK 500 ASN A 152 C ALA A 153 N 0.166 REMARK 500 SER A 168 C LYS A 169 N 0.144 REMARK 500 HIS A 198 NE2 HIS A 198 CD2 -0.077 REMARK 500 THR B 28 C PHE B 29 N -0.158 REMARK 500 HIS B 32 NE2 HIS B 32 CD2 -0.069 REMARK 500 GLY B 54 C ASN B 55 N 0.264 REMARK 500 CYS B 141 CA CYS B 141 CB -0.089 REMARK 500 LEU B 142 C VAL B 143 N -0.283 REMARK 500 HIS B 165 NE2 HIS B 165 CD2 -0.072 REMARK 500 HIS B 201 NE2 HIS B 201 CD2 -0.076 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 CYS L 23 CA - CB - SG ANGL. DEV. = 15.8 DEGREES REMARK 500 ARG L 24 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES REMARK 500 GLU L 27 O - C - N ANGL. DEV. = -10.3 DEGREES REMARK 500 ASN L 28 CA - C - N ANGL. DEV. = 22.5 DEGREES REMARK 500 ASN L 28 O - C - N ANGL. DEV. = -23.2 DEGREES REMARK 500 LEU L 33 O - C - N ANGL. DEV. = -13.1 DEGREES REMARK 500 TRP L 35 CD1 - CG - CD2 ANGL. DEV. = 6.5 DEGREES REMARK 500 TRP L 35 CE2 - CD2 - CG ANGL. DEV. = -5.7 DEGREES REMARK 500 LYS L 39 O - C - N ANGL. DEV. = -12.5 DEGREES REMARK 500 LYS L 42 CA - C - N ANGL. DEV. = -21.5 DEGREES REMARK 500 LYS L 42 O - C - N ANGL. DEV. = 14.7 DEGREES REMARK 500 PRO L 59 CA - C - N ANGL. DEV. = -13.2 DEGREES REMARK 500 TYR L 96 CB - CG - CD2 ANGL. DEV. = -4.9 DEGREES REMARK 500 TYR L 96 CB - CG - CD1 ANGL. DEV. = 4.2 DEGREES REMARK 500 TRP L 148 CD1 - CG - CD2 ANGL. DEV. = 8.2 DEGREES REMARK 500 TRP L 148 CG - CD1 - NE1 ANGL. DEV. = -6.8 DEGREES REMARK 500 TRP L 148 CE2 - CD2 - CG ANGL. DEV. = -6.5 DEGREES REMARK 500 TRP L 148 CA - C - N ANGL. DEV. = 13.8 DEGREES REMARK 500 TRP L 148 O - C - N ANGL. DEV. = -10.6 DEGREES REMARK 500 ASN L 152 CA - C - N ANGL. DEV. = -17.6 DEGREES REMARK 500 SER L 168 CA - C - N ANGL. DEV. = -14.9 DEGREES REMARK 500 SER L 168 O - C - N ANGL. DEV. = 13.7 DEGREES REMARK 500 LYS L 169 C - N - CA ANGL. DEV. = -26.9 DEGREES REMARK 500 VAL L 191 CA - CB - CG2 ANGL. DEV. = -9.5 DEGREES REMARK 500 CYS L 194 CA - CB - SG ANGL. DEV. = -11.5 DEGREES REMARK 500 TYR H 27 CB - CG - CD2 ANGL. DEV. = -3.8 DEGREES REMARK 500 THR H 28 CA - C - N ANGL. DEV. = 16.3 DEGREES REMARK 500 THR H 28 O - C - N ANGL. DEV. = -15.6 DEGREES REMARK 500 PHE H 29 C - N - CA ANGL. DEV. = 24.3 DEGREES REMARK 500 TRP H 36 CD1 - CG - CD2 ANGL. DEV. = 6.3 DEGREES REMARK 500 TRP H 36 CE2 - CD2 - CG ANGL. DEV. = -5.8 DEGREES REMARK 500 TRP H 47 CD1 - CG - CD2 ANGL. DEV. = 6.1 DEGREES REMARK 500 TRP H 47 CE2 - CD2 - CG ANGL. DEV. = -5.6 DEGREES REMARK 500 ARG H 98 NE - CZ - NH2 ANGL. DEV. = 3.6 DEGREES REMARK 500 GLY H 102 CA - C - N ANGL. DEV. = -13.9 DEGREES REMARK 500 GLY H 102 O - C - N ANGL. DEV. = 12.6 DEGREES REMARK 500 ARG H 130 NE - CZ - NH2 ANGL. DEV. = 3.6 DEGREES REMARK 500 CYS H 141 CA - CB - SG ANGL. DEV. = -11.9 DEGREES REMARK 500 VAL H 151 CG1 - CB - CG2 ANGL. DEV. = -13.4 DEGREES REMARK 500 TRP H 155 CD1 - CG - CD2 ANGL. DEV. = 5.8 DEGREES REMARK 500 TRP H 155 CE2 - CD2 - CG ANGL. DEV. = -5.7 DEGREES REMARK 500 LEU H 179 CA - CB - CG ANGL. DEV. = 14.4 DEGREES REMARK 500 CYS H 197 CA - CB - SG ANGL. DEV. = 9.8 DEGREES REMARK 500 CYS A 23 CA - CB - SG ANGL. DEV. = 15.9 DEGREES REMARK 500 ARG A 24 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES REMARK 500 GLU A 27 O - C - N ANGL. DEV. = -10.4 DEGREES REMARK 500 ASN A 28 CA - C - N ANGL. DEV. = 22.5 DEGREES REMARK 500 ASN A 28 O - C - N ANGL. DEV. = -23.3 DEGREES REMARK 500 LEU A 33 O - C - N ANGL. DEV. = -13.1 DEGREES REMARK 500 TRP A 35 CD1 - CG - CD2 ANGL. DEV. = 6.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 86 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 GLU L 27 -164.89 -160.61 REMARK 500 ILE L 29 128.12 -37.54 REMARK 500 LYS L 39 -82.39 -96.89 REMARK 500 GLN L 40 11.85 -151.29 REMARK 500 THR L 52 -10.76 169.01 REMARK 500 SER L 60 -19.76 -41.81 REMARK 500 THR L 69 -12.41 -152.31 REMARK 500 GLU L 81 54.42 -91.55 REMARK 500 ASN L 138 75.27 52.19 REMARK 500 PRO L 141 -178.73 -60.43 REMARK 500 ASP L 151 -77.18 -137.04 REMARK 500 ASN L 152 23.29 -153.28 REMARK 500 LEU L 154 98.35 -65.55 REMARK 500 ALA L 184 -72.96 -52.26 REMARK 500 HIS L 198 135.04 -173.67 REMARK 500 PRO H 14 155.63 -47.53 REMARK 500 ALA H 16 -159.04 -98.59 REMARK 500 PRO H 41 -75.86 -48.66 REMARK 500 GLU H 42 59.16 -119.77 REMARK 500 ASP H 56 70.24 -56.47 REMARK 500 ASP H 90 0.00 -65.78 REMARK 500 SER H 99 -141.91 -176.95 REMARK 500 SER H 133 -74.30 -159.27 REMARK 500 GLU H 134 -162.90 -119.78 REMARK 500 SER H 135 45.23 -83.71 REMARK 500 ASN H 156 46.01 38.96 REMARK 500 SER H 162 85.69 -60.32 REMARK 500 LEU H 179 143.12 -173.80 REMARK 500 ASN H 205 53.68 34.00 REMARK 500 GLU A 27 -164.82 -160.57 REMARK 500 ILE A 29 128.11 -37.52 REMARK 500 LYS A 39 -82.35 -96.87 REMARK 500 GLN A 40 11.82 -151.31 REMARK 500 THR A 52 -10.71 169.01 REMARK 500 SER A 60 -19.80 -41.77 REMARK 500 THR A 69 -12.50 -152.31 REMARK 500 GLU A 81 54.38 -91.55 REMARK 500 ASN A 138 75.28 52.15 REMARK 500 PRO A 141 -178.76 -60.44 REMARK 500 ASP A 151 -77.20 -137.06 REMARK 500 ASN A 152 23.30 -153.28 REMARK 500 LEU A 154 98.31 -65.49 REMARK 500 ALA A 184 -73.00 -52.22 REMARK 500 HIS A 198 135.10 -173.62 REMARK 500 PRO B 14 155.63 -47.57 REMARK 500 ALA B 16 -159.06 -98.59 REMARK 500 PRO B 41 -75.87 -48.70 REMARK 500 GLU B 42 59.16 -119.75 REMARK 500 ASP B 56 70.26 -56.43 REMARK 500 SER B 99 -141.92 -176.96 REMARK 500 SER B 133 -74.29 -159.26 REMARK 500 GLU B 134 -162.86 -119.82 REMARK 500 SER B 135 45.19 -83.70 REMARK 500 ASN B 156 45.98 38.98 REMARK 500 SER B 162 85.74 -60.35 REMARK 500 LEU B 179 143.18 -173.80 REMARK 500 ASN B 205 53.67 34.01 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 ASN L 28 ILE L 29 145.72 REMARK 500 ASN A 28 ILE A 29 145.71 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, 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 LEU L 33 15.40 REMARK 500 GLN L 70 12.84 REMARK 500 ASN L 152 -25.63 REMARK 500 GLU H 42 -12.40 REMARK 500 LYS H 67 -10.99 REMARK 500 SER H 135 11.30 REMARK 500 LEU H 142 11.02 REMARK 500 LEU A 33 15.38 REMARK 500 GLN A 70 12.82 REMARK 500 ASN A 152 -25.64 REMARK 500 GLU B 42 -12.35 REMARK 500 LYS B 67 -10.99 REMARK 500 SER B 135 11.31 REMARK 500 LEU B 142 11.01 REMARK 500 REMARK 500 REMARK: NULL