REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 257118.460 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 81.8 REMARK 3 NUMBER OF REFLECTIONS : 76315 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 SET) : 0.233 REMARK 3 FREE R VALUE : 0.321 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.100 REMARK 3 FREE R VALUE TEST SET COUNT : 7671 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.004 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.90 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.08 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 43.00 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 6011 REMARK 3 BIN R VALUE (WORKING SET) : 0.3860 REMARK 3 BIN FREE R VALUE : 0.4570 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 9.90 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 658 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.018 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 25582 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 391 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 64.30 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 57.50 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -2.11000 REMARK 3 B22 (A**2) : 19.17000 REMARK 3 B33 (A**2) : -17.06000 REMARK 3 B12 (A**2) : 3.04000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : -7.27000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.42 REMARK 3 ESD FROM SIGMAA (A) : 0.56 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.59 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.75 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.010 REMARK 3 BOND ANGLES (DEGREES) : 1.90 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 26.90 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.10 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.280 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.280 ; 2.000 REMARK 3 SIDE-CHAIN BOND (A**2) : 1.670 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.540 ; 2.500 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.27 REMARK 3 BSOL : 38.30 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 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 3 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : WATER.TOP REMARK 3 TOPOLOGY FILE 3 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1RZI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JAN-04. REMARK 100 THE RCSB ID CODE IS RCSB021179. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 12-MAR-03 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 9.0 REMARK 200 NUMBER OF CRYSTALS USED : 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.000 REMARK 200 MONOCHROMATOR : SI (220) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 84392 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.800 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 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) : 2.80 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.91 REMARK 200 COMPLETENESS FOR SHELL (%) : 31.1 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: AMORE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58.60 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.00 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.2M AMMONIUM CITRATE, 0.1M TRIS- REMARK 280 HCL, 4% PEG1000, PH 9.0, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,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 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7, 8 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3280 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19000 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 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 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: 3360 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19470 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.0 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 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3290 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19520 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, 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 350 REMARK 350 BIOMOLECULE: 4 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: 3060 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19260 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, 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: 5 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: 3240 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19040 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J 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: 6 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: 3210 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19430 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: K, L 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: 7 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: 3270 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19380 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, N 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: 8 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: 3400 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 18890 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: O, P 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 ASP A 1 REMARK 465 GLU B 96A REMARK 465 ASP B 96B REMARK 465 GLY B 96C REMARK 465 ASP B 96D REMARK 465 TYR B 96E REMARK 465 LEU B 96F REMARK 465 SER B 96G REMARK 465 ASP B 96H REMARK 465 PRO B 96I REMARK 465 PHE B 96J REMARK 465 TYR B 96K REMARK 465 TYR B 96L REMARK 465 ASN B 96M REMARK 465 LYS B 214 REMARK 465 GLU D 96A REMARK 465 ASP D 96B REMARK 465 GLY D 96C REMARK 465 ASP D 96D REMARK 465 TYR D 96E REMARK 465 LEU D 96F REMARK 465 SER D 96G REMARK 465 ASP D 96H REMARK 465 PRO D 96I REMARK 465 PHE D 96J REMARK 465 TYR D 96K REMARK 465 TYR D 96L REMARK 465 ASN D 96M REMARK 465 LYS D 214 REMARK 465 ASP E 1 REMARK 465 GLU F 96A REMARK 465 ASP F 96B REMARK 465 GLY F 96C REMARK 465 ASP F 96D REMARK 465 TYR F 96E REMARK 465 LEU F 96F REMARK 465 SER F 96G REMARK 465 ASP F 96H REMARK 465 PRO F 96I REMARK 465 PHE F 96J REMARK 465 TYR F 96K REMARK 465 TYR F 96L REMARK 465 ASN F 96M REMARK 465 ASP G 1 REMARK 465 GLU H 96A REMARK 465 ASP H 96B REMARK 465 GLY H 96C REMARK 465 ASP H 96D REMARK 465 TYR H 96E REMARK 465 LEU H 96F REMARK 465 SER H 96G REMARK 465 ASP H 96H REMARK 465 PRO H 96I REMARK 465 PHE H 96J REMARK 465 TYR H 96K REMARK 465 TYR H 96L REMARK 465 ASN H 96M REMARK 465 LYS H 214 REMARK 465 ASP I 1 REMARK 465 GLU J 96A REMARK 465 ASP J 96B REMARK 465 GLY J 96C REMARK 465 ASP J 96D REMARK 465 TYR J 96E REMARK 465 LEU J 96F REMARK 465 SER J 96G REMARK 465 ASP J 96H REMARK 465 PRO J 96I REMARK 465 PHE J 96J REMARK 465 TYR J 96K REMARK 465 TYR J 96L REMARK 465 ASN J 96M REMARK 465 LYS J 214 REMARK 465 ASP K 1 REMARK 465 GLY L 95A REMARK 465 GLU L 95B REMARK 465 ASP L 95C REMARK 465 GLY L 95D REMARK 465 ASP L 95E REMARK 465 TYR L 95F REMARK 465 LEU L 95G REMARK 465 SER L 95H REMARK 465 ASP L 95I REMARK 465 PRO L 95J REMARK 465 PHE L 95K REMARK 465 TYR L 95L REMARK 465 TYR L 95M REMARK 465 ASN L 95N REMARK 465 LYS L 214 REMARK 465 ASP M 1 REMARK 465 GLU N 96A REMARK 465 ASP N 96B REMARK 465 GLY N 96C REMARK 465 ASP N 96D REMARK 465 TYR N 96E REMARK 465 LEU N 96F REMARK 465 SER N 96G REMARK 465 ASP N 96H REMARK 465 PRO N 96I REMARK 465 PHE N 96J REMARK 465 TYR N 96K REMARK 465 TYR N 96L REMARK 465 ASN N 96M REMARK 465 LYS N 214 REMARK 465 ASP O 1 REMARK 465 GLU P 96A REMARK 465 ASP P 96B REMARK 465 GLY P 96C REMARK 465 ASP P 96D REMARK 465 TYR P 96E REMARK 465 LEU P 96F REMARK 465 SER P 96G REMARK 465 ASP P 96H REMARK 465 PRO P 96I REMARK 465 PHE P 96J REMARK 465 TYR P 96K REMARK 465 TYR P 96L REMARK 465 ASN P 96M REMARK 465 LYS P 214 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 CE2 PHE A 83 CD1 ILE A 106 1.66 REMARK 500 CD2 PHE A 83 CD1 ILE A 106 1.75 REMARK 500 OG SER A 65 O HOH A 214 1.96 REMARK 500 NE2 GLN O 124 OG SER O 131 2.05 REMARK 500 O SER K 156 N ASN K 158 2.18 REMARK 500 O TYR C 186 OH TYR C 192 2.19 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 7 C PRO A 8 N 0.125 REMARK 500 SER I 7 C PRO I 8 N 0.152 REMARK 500 SER K 7 C PRO K 8 N 0.129 REMARK 500 SER K 10 N SER K 10 CA 0.123 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 PRO A 8 CA - N - CD ANGL. DEV. = -12.9 DEGREES REMARK 500 PRO A 8 N - CD - CG ANGL. DEV. = 10.2 DEGREES REMARK 500 PRO A 8 C - N - CA ANGL. DEV. = 48.5 DEGREES REMARK 500 PRO A 8 C - N - CD ANGL. DEV. = -34.8 DEGREES REMARK 500 PRO C 8 N - CA - C ANGL. DEV. = 20.6 DEGREES REMARK 500 SER C 7 CA - C - N ANGL. DEV. = 20.8 DEGREES REMARK 500 PRO C 8 C - N - CA ANGL. DEV. = 44.8 DEGREES REMARK 500 PRO C 8 C - N - CD ANGL. DEV. = -41.0 DEGREES REMARK 500 GLN E 6 CB - CA - C ANGL. DEV. = -14.4 DEGREES REMARK 500 SER E 7 N - CA - C ANGL. DEV. = 19.1 DEGREES REMARK 500 SER E 7 C - N - CA ANGL. DEV. = -17.6 DEGREES REMARK 500 PRO E 8 CA - N - CD ANGL. DEV. = -9.0 DEGREES REMARK 500 PRO E 8 C - N - CA ANGL. DEV. = 25.9 DEGREES REMARK 500 PRO E 8 C - N - CD ANGL. DEV. = -29.7 DEGREES REMARK 500 CYS E 23 CA - CB - SG ANGL. DEV. = 8.2 DEGREES REMARK 500 PRO G 8 CA - N - CD ANGL. DEV. = -10.5 DEGREES REMARK 500 PRO G 8 N - CA - C ANGL. DEV. = 19.0 DEGREES REMARK 500 PRO G 8 C - N - CA ANGL. DEV. = 52.7 DEGREES REMARK 500 PRO G 8 C - N - CD ANGL. DEV. = -41.8 DEGREES REMARK 500 SER I 7 N - CA - CB ANGL. DEV. = -10.0 DEGREES REMARK 500 SER I 7 N - CA - C ANGL. DEV. = 17.6 DEGREES REMARK 500 PRO I 8 CA - N - CD ANGL. DEV. = -10.2 DEGREES REMARK 500 PRO I 8 C - N - CA ANGL. DEV. = 28.0 DEGREES REMARK 500 PRO I 8 C - N - CD ANGL. DEV. = -31.9 DEGREES REMARK 500 CYS I 23 CA - CB - SG ANGL. DEV. = 8.8 DEGREES REMARK 500 GLY I 99 N - CA - C ANGL. DEV. = -16.1 DEGREES REMARK 500 PRO K 8 CA - N - CD ANGL. DEV. = -14.3 DEGREES REMARK 500 PRO K 8 C - N - CA ANGL. DEV. = 50.1 DEGREES REMARK 500 PRO K 8 C - N - CD ANGL. DEV. = -39.9 DEGREES REMARK 500 SER K 10 C - N - CA ANGL. DEV. = 15.1 DEGREES REMARK 500 PRO M 8 CA - N - CD ANGL. DEV. = -11.1 DEGREES REMARK 500 PRO M 8 C - N - CA ANGL. DEV. = 40.1 DEGREES REMARK 500 PRO M 8 C - N - CD ANGL. DEV. = -47.7 DEGREES REMARK 500 SER O 7 N - CA - C ANGL. DEV. = -20.2 DEGREES REMARK 500 PRO O 8 CA - N - CD ANGL. DEV. = -12.0 DEGREES REMARK 500 PRO O 8 CB - CA - C ANGL. DEV. = -13.9 DEGREES REMARK 500 PRO O 8 C - N - CA ANGL. DEV. = 35.9 DEGREES REMARK 500 PRO O 8 C - N - CD ANGL. DEV. = -41.3 DEGREES REMARK 500 PRO O 8 CA - C - N ANGL. DEV. = -17.4 DEGREES REMARK 500 PRO O 8 O - C - N ANGL. DEV. = 12.7 DEGREES REMARK 500 SER O 10 C - N - CA ANGL. DEV. = 21.6 DEGREES REMARK 500 CYS O 23 CA - CB - SG ANGL. DEV. = 8.5 DEGREES REMARK 500 CYS O 134 CA - CB - SG ANGL. DEV. = 6.8 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 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 SER A 10 -152.38 -132.33 REMARK 500 LEU A 11 141.12 140.83 REMARK 500 ASP A 17 155.12 -48.26 REMARK 500 SER A 30 -105.80 77.78 REMARK 500 TYR A 32 52.12 -115.09 REMARK 500 PRO A 40 160.50 -38.53 REMARK 500 LEU A 47 -67.78 -97.92 REMARK 500 ALA A 51 -50.13 66.84 REMARK 500 SER A 65 149.07 -172.49 REMARK 500 SER A 67 -164.90 -127.35 REMARK 500 ALA A 84 -154.45 -138.31 REMARK 500 SER A 93 -162.52 -69.05 REMARK 500 ARG A 108 -175.79 -178.04 REMARK 500 VAL A 110 143.24 -39.45 REMARK 500 SER A 121 -139.86 -72.87 REMARK 500 ASP A 122 -44.92 -132.89 REMARK 500 ALA A 130 112.15 -160.71 REMARK 500 ASN A 138 84.27 43.73 REMARK 500 PRO A 141 -170.76 -64.45 REMARK 500 GLU A 143 73.48 -100.83 REMARK 500 SER A 156 109.71 173.67 REMARK 500 SER A 176 99.75 -166.73 REMARK 500 LYS A 183 -63.82 -29.45 REMARK 500 LYS A 188 52.85 -106.34 REMARK 500 LYS A 190 -72.64 -94.00 REMARK 500 ARG A 211 154.60 -31.00 REMARK 500 PRO B 14 74.84 -56.10 REMARK 500 SER B 16 -160.86 -62.64 REMARK 500 VAL B 18 136.67 -170.28 REMARK 500 CYS B 22 62.27 164.86 REMARK 500 SER B 25 77.86 -107.56 REMARK 500 PHE B 29 -85.07 -149.95 REMARK 500 SER B 30 -50.83 0.59 REMARK 500 ALA B 40 179.28 -57.60 REMARK 500 PRO B 52A -76.83 -37.73 REMARK 500 VAL B 53 -15.20 -39.23 REMARK 500 GLN B 61 -88.74 -25.72 REMARK 500 ASP B 72 78.14 -113.17 REMARK 500 ALA B 74 -6.95 -55.18 REMARK 500 SER B 82A -144.36 -75.43 REMARK 500 SER B 82B 71.08 -2.51 REMARK 500 ARG B 83 -165.52 -125.54 REMARK 500 ALA B 88 178.98 176.17 REMARK 500 MET B 100L 75.93 77.45 REMARK 500 ASP B 101 -95.23 -49.99 REMARK 500 ALA B 112 141.23 175.48 REMARK 500 LYS B 117 123.86 -173.10 REMARK 500 LEU B 124 40.21 -81.19 REMARK 500 ALA B 125 137.03 -13.48 REMARK 500 SER B 127 -157.74 -139.51 REMARK 500 SER B 130 28.40 -175.99 REMARK 500 SER B 132 123.99 -178.22 REMARK 500 PHE B 146 130.98 -171.67 REMARK 500 PRO B 147 -159.24 -100.79 REMARK 500 ASN B 155 43.29 33.32 REMARK 500 ALA B 158 -72.71 -52.97 REMARK 500 THR B 160 -33.94 -134.36 REMARK 500 SER B 177 144.23 -171.61 REMARK 500 SER B 188 23.86 -60.83 REMARK 500 ASN B 197 76.61 -115.02 REMARK 500 ASN B 204 92.47 31.90 REMARK 500 LYS B 206 56.54 -152.01 REMARK 500 SER C 7 -138.39 1.75 REMARK 500 PRO C 8 -79.31 11.80 REMARK 500 SER C 28 105.25 -22.39 REMARK 500 SER C 30 -92.11 36.40 REMARK 500 SER C 31 -9.55 -140.94 REMARK 500 TYR C 32 35.75 -61.77 REMARK 500 VAL C 43 154.48 -48.53 REMARK 500 ALA C 51 -104.03 47.18 REMARK 500 LEU C 54 168.01 -45.94 REMARK 500 SER C 63 132.86 151.44 REMARK 500 SER C 67 148.77 166.32 REMARK 500 THR C 69 -24.51 -156.30 REMARK 500 ASP C 70 76.44 -112.31 REMARK 500 SER C 77 73.49 -164.11 REMARK 500 LEU C 78 140.14 -16.44 REMARK 500 ALA C 84 167.79 177.50 REMARK 500 SER C 91 47.62 -104.78 REMARK 500 THR C 94 21.91 -71.77 REMARK 500 SER C 95 92.42 -168.48 REMARK 500 PHE C 98 -161.16 -105.43 REMARK 500 LYS C 107 96.97 -66.64 REMARK 500 ASN C 138 74.55 43.76 REMARK 500 TYR C 140 138.93 179.05 REMARK 500 PRO C 141 176.87 -58.64 REMARK 500 ASN C 152 -10.05 74.13 REMARK 500 SER C 156 136.69 174.22 REMARK 500 GLN C 166 109.69 -27.64 REMARK 500 ALA C 184 -90.29 -59.44 REMARK 500 ASP C 185 -61.82 -16.79 REMARK 500 TYR C 186 -75.40 -49.33 REMARK 500 PRO C 204 107.22 -35.43 REMARK 500 VAL D 2 50.52 34.61 REMARK 500 GLN D 3 163.30 -46.23 REMARK 500 SER D 7 -172.15 -66.33 REMARK 500 SER D 16 177.29 -57.74 REMARK 500 THR D 28 93.49 -40.30 REMARK 500 SER D 30 30.60 -65.85 REMARK 500 SER D 31 25.53 -163.07 REMARK 500 ALA D 33 55.02 -92.32 REMARK 500 PRO D 41 119.44 -38.75 REMARK 500 TRP D 47 132.59 -37.05 REMARK 500 PRO D 52A -40.41 -24.44 REMARK 500 VAL D 53 -89.49 -33.00 REMARK 500 SER D 56 120.86 -172.34 REMARK 500 ALA D 60 -108.77 -84.40 REMARK 500 GLN D 61 -77.77 -112.47 REMARK 500 PHE D 63 46.69 -81.77 REMARK 500 ALA D 71 140.63 -172.43 REMARK 500 THR D 75 -20.24 -140.22 REMARK 500 GLU D 85 27.24 -62.07 REMARK 500 ALA D 88 -175.64 -178.75 REMARK 500 PHE D 91 -163.43 -114.58 REMARK 500 CYS D 92 135.32 -176.48 REMARK 500 MET D 100L 87.21 172.46 REMARK 500 VAL D 111 101.28 -45.91 REMARK 500 ALA D 114 130.67 -25.95 REMARK 500 THR D 116 121.99 -16.46 REMARK 500 SER D 127 -135.47 -149.62 REMARK 500 SER D 130 65.29 -150.85 REMARK 500 ASP D 144 88.25 52.94 REMARK 500 SER D 156 16.63 52.73 REMARK 500 ALA D 158 -70.92 -56.22 REMARK 500 PHE D 166 152.71 -46.38 REMARK 500 SER D 172 3.29 -69.18 REMARK 500 THR D 191 -70.94 -98.21 REMARK 500 GLN D 192 146.02 -35.31 REMARK 500 PRO D 202 12.46 -54.92 REMARK 500 SER D 203 17.57 -160.31 REMARK 500 GLN E 3 70.35 -163.90 REMARK 500 GLN E 6 131.59 -172.50 REMARK 500 SER E 7 73.54 -119.97 REMARK 500 PRO E 8 33.36 -155.32 REMARK 500 LEU E 11 110.47 -171.79 REMARK 500 SER E 28 109.56 -44.73 REMARK 500 SER E 30 -125.33 61.91 REMARK 500 SER E 31 59.05 -109.64 REMARK 500 PRO E 40 104.23 -41.27 REMARK 500 ALA E 51 -75.30 68.25 REMARK 500 PRO E 59 163.15 -49.86 REMARK 500 SER E 67 139.24 158.71 REMARK 500 PRO E 80 -19.31 -44.84 REMARK 500 ALA E 84 -148.33 -176.37 REMARK 500 TYR E 92 -60.53 -92.46 REMARK 500 SER E 95 68.99 -100.66 REMARK 500 PHE E 98 -175.50 -65.58 REMARK 500 ARG E 108 -163.10 177.53 REMARK 500 PRO E 120 -176.41 -64.34 REMARK 500 ASN E 138 84.02 33.19 REMARK 500 GLU E 143 88.12 -51.17 REMARK 500 ASP E 151 4.27 56.08 REMARK 500 ASN E 152 -36.18 113.39 REMARK 500 SER E 156 119.46 175.53 REMARK 500 ASP E 170 3.07 -152.47 REMARK 500 SER E 171 47.31 39.05 REMARK 500 SER E 208 154.95 175.74 REMARK 500 ARG E 211 116.02 -26.13 REMARK 500 VAL F 2 94.30 -6.44 REMARK 500 ALA F 9 95.81 -63.56 REMARK 500 VAL F 20 -135.13 -91.92 REMARK 500 SER F 21 165.84 176.83 REMARK 500 CYS F 22 106.32 -177.73 REMARK 500 ALA F 24 38.15 -97.11 REMARK 500 SER F 25 54.81 -69.04 REMARK 500 ALA F 33 76.09 -117.64 REMARK 500 PRO F 52A -77.92 -6.14 REMARK 500 VAL F 53 -66.83 -2.08 REMARK 500 SER F 56 -0.61 -148.54 REMARK 500 ALA F 57 115.50 4.35 REMARK 500 GLN F 61 -84.82 1.61 REMARK 500 PHE F 63 42.92 -63.85 REMARK 500 ALA F 71 99.72 173.76 REMARK 500 LEU F 82C 155.91 -39.68 REMARK 500 GLU F 85 46.39 -103.82 REMARK 500 ASP F 86 -20.32 -148.41 REMARK 500 ALA F 88 -141.69 -165.68 REMARK 500 ASP F 101 -76.24 -52.97 REMARK 500 GLN F 105 -67.21 -98.83 REMARK 500 VAL F 111 72.80 -107.55 REMARK 500 SER F 127 -147.40 -145.73 REMARK 500 SER F 130 49.63 -144.46 REMARK 500 VAL F 142 76.60 -106.86 REMARK 500 ASP F 144 99.17 56.97 REMARK 500 ALA F 158 -89.36 -50.06 REMARK 500 VAL F 182 83.38 -171.64 REMARK 500 LEU F 189 17.86 -65.55 REMARK 500 ASN F 197 58.46 -108.64 REMARK 500 PRO F 213 -90.20 -46.30 REMARK 500 SER G 7 -158.84 -77.77 REMARK 500 PRO G 8 -57.44 98.96 REMARK 500 LEU G 11 103.61 179.34 REMARK 500 SER G 30 -109.15 71.81 REMARK 500 ALA G 51 -40.98 66.60 REMARK 500 SER G 52 20.90 -153.29 REMARK 500 LEU G 54 100.87 -47.52 REMARK 500 SER G 65 162.89 176.47 REMARK 500 SER G 67 110.60 -176.75 REMARK 500 SER G 76 -57.88 -21.25 REMARK 500 PRO G 80 -33.06 -38.29 REMARK 500 TYR G 92 -80.93 -31.36 REMARK 500 HIS G 96 136.89 -26.06 REMARK 500 ALA G 111 81.57 -171.39 REMARK 500 ALA G 112 143.47 -37.78 REMARK 500 ILE G 117 83.66 177.75 REMARK 500 SER G 127 7.42 -69.81 REMARK 500 GLU G 143 88.11 -35.45 REMARK 500 SER G 168 -77.35 -48.95 REMARK 500 THR G 172 -155.95 -90.10 REMARK 500 ALA G 184 -79.58 -61.54 REMARK 500 TYR G 186 -80.74 -57.99 REMARK 500 GLU G 187 -1.48 -48.68 REMARK 500 LYS G 190 -83.21 -86.41 REMARK 500 THR G 197 59.15 -143.93 REMARK 500 PHE G 209 147.07 176.18 REMARK 500 GLN H 3 105.43 -20.43 REMARK 500 LYS H 12 -159.46 -117.12 REMARK 500 SER H 16 -164.05 -63.91 REMARK 500 CYS H 22 82.93 -162.46 REMARK 500 PHE H 29 -100.60 -31.91 REMARK 500 SER H 30 -30.63 -20.45 REMARK 500 MET H 48 -70.12 -90.95 REMARK 500 ILE H 51 128.39 -170.47 REMARK 500 SER H 56 58.30 -113.31 REMARK 500 GLN H 61 -67.51 -25.66 REMARK 500 SER H 76 75.52 2.65 REMARK 500 LEU H 82C 96.92 -47.93 REMARK 500 GLU H 85 -5.29 -47.21 REMARK 500 ALA H 88 -178.04 169.31 REMARK 500 THR H 107 100.03 -168.44 REMARK 500 ALA H 112 120.01 169.40 REMARK 500 SER H 113 -8.27 -50.30 REMARK 500 THR H 116 153.95 -47.11 REMARK 500 LYS H 117 122.76 177.83 REMARK 500 VAL H 121 50.41 -143.66 REMARK 500 LEU H 124 95.39 -61.15 REMARK 500 ALA H 125 126.41 -36.76 REMARK 500 PRO H 126 42.64 -81.98 REMARK 500 SER H 128 -35.80 -38.58 REMARK 500 LYS H 129 56.15 -65.04 REMARK 500 SER H 130 34.55 -161.58 REMARK 500 SER H 132 62.08 -109.38 REMARK 500 LEU H 138 -157.77 -119.45 REMARK 500 ASP H 144 71.89 63.39 REMARK 500 PRO H 147 -147.48 -111.71 REMARK 500 VAL H 150 -156.47 -100.23 REMARK 500 SER H 153 -178.60 -58.72 REMARK 500 ASN H 155 25.96 80.47 REMARK 500 PHE H 166 160.57 -45.29 REMARK 500 SER H 173 -6.00 -58.57 REMARK 500 PRO H 185 140.55 -34.85 REMARK 500 LEU H 189 -97.37 -32.07 REMARK 500 THR H 191 -61.80 -139.93 REMARK 500 VAL H 198 115.35 -25.16 REMARK 500 LYS H 209 113.62 172.03 REMARK 500 ALA I 13 160.96 164.06 REMARK 500 SER I 30 -95.68 71.71 REMARK 500 SER I 31 30.32 -157.03 REMARK 500 VAL I 43 154.21 -48.80 REMARK 500 ALA I 50 -11.52 72.85 REMARK 500 ALA I 51 -4.96 94.29 REMARK 500 SER I 52 -49.03 -141.48 REMARK 500 PRO I 59 156.12 -46.70 REMARK 500 SER I 67 144.74 -173.49 REMARK 500 ALA I 84 -152.60 -159.12 REMARK 500 TYR I 92 -82.51 -20.17 REMARK 500 SER I 93 161.00 -46.07 REMARK 500 ARG I 108 -176.30 -175.90 REMARK 500 ALA I 111 75.26 -174.26 REMARK 500 ALA I 112 149.76 -37.89 REMARK 500 LYS I 126 -19.01 -49.56 REMARK 500 ASN I 138 89.70 52.38 REMARK 500 ARG I 142 -0.52 -55.33 REMARK 500 LYS I 145 68.61 -163.91 REMARK 500 ASP I 151 74.99 54.94 REMARK 500 ASN I 152 80.21 30.18 REMARK 500 SER I 156 82.70 -157.35 REMARK 500 ASP I 167 154.03 -43.86 REMARK 500 ALA I 184 -90.73 -59.29 REMARK 500 ASP I 185 -38.76 -38.00 REMARK 500 LYS I 188 14.77 -67.14 REMARK 500 LYS I 190 -69.76 -102.26 REMARK 500 SER I 202 -65.96 -29.58 REMARK 500 PRO I 204 -179.06 -63.75 REMARK 500 VAL J 2 81.66 -69.00 REMARK 500 ALA J 9 160.03 -41.30 REMARK 500 PRO J 14 88.52 -67.72 REMARK 500 SER J 17 -153.30 -86.94 REMARK 500 VAL J 18 133.43 179.59 REMARK 500 SER J 25 119.84 -170.05 REMARK 500 THR J 28 78.50 -104.41 REMARK 500 PHE J 29 -1.44 -51.47 REMARK 500 SER J 31 32.91 -91.36 REMARK 500 MET J 48 -89.60 -80.93 REMARK 500 PRO J 52A 40.54 -63.53 REMARK 500 VAL J 53 33.04 -152.04 REMARK 500 GLN J 61 -61.61 -28.69 REMARK 500 PHE J 63 17.09 -58.49 REMARK 500 GLU J 73 -74.66 -43.21 REMARK 500 ALA J 74 -83.87 -29.44 REMARK 500 SER J 76 71.97 51.93 REMARK 500 SER J 82B 117.80 65.13 REMARK 500 THR J 87 88.88 -52.57 REMARK 500 VAL J 109 64.08 -157.31 REMARK 500 ALA J 112 170.72 175.80 REMARK 500 LEU J 124 54.27 -113.61 REMARK 500 PRO J 126 73.71 -54.78 REMARK 500 SER J 127 -167.57 -60.89 REMARK 500 ASP J 144 67.49 34.66 REMARK 500 PHE J 146 142.18 157.76 REMARK 500 VAL J 152 109.86 -164.94 REMARK 500 ASN J 155 49.39 39.11 REMARK 500 ALA J 158 30.41 -77.37 REMARK 500 HIS J 164 78.14 179.95 REMARK 500 SER J 177 131.04 177.82 REMARK 500 VAL J 182 109.40 174.71 REMARK 500 LEU J 189 -75.72 -78.58 REMARK 500 PRO J 202 -1.91 -51.26 REMARK 500 SER J 203 20.31 -148.93 REMARK 500 ASN J 204 36.48 30.35 REMARK 500 ASP J 208 74.55 -159.21 REMARK 500 SER K 7 97.63 -164.13 REMARK 500 PRO K 8 -45.98 176.27 REMARK 500 CYS K 23 128.26 178.10 REMARK 500 GLN K 27 -168.33 -125.86 REMARK 500 SER K 30 -107.19 89.30 REMARK 500 TYR K 32 6.55 -63.98 REMARK 500 PRO K 44 157.80 -41.64 REMARK 500 ALA K 50 39.35 70.81 REMARK 500 ALA K 51 -77.04 74.09 REMARK 500 SER K 52 -63.82 -106.27 REMARK 500 SER K 53 95.88 -21.20 REMARK 500 ARG K 61 -8.26 -52.30 REMARK 500 LEU K 78 125.50 -39.97 REMARK 500 ALA K 84 -146.53 -161.24 REMARK 500 SER K 91 42.92 -109.98 REMARK 500 SER K 93 -133.11 -84.99 REMARK 500 PHE K 98 -124.94 -123.41 REMARK 500 ARG K 108 147.26 176.42 REMARK 500 THR K 109 134.19 -29.13 REMARK 500 ALA K 112 153.24 -44.33 REMARK 500 GLN K 124 -82.71 -83.25 REMARK 500 LEU K 125 -45.31 -21.85 REMARK 500 ASN K 138 75.47 48.48 REMARK 500 PRO K 141 -159.62 -56.57 REMARK 500 GLN K 166 104.21 -35.21 REMARK 500 SER K 168 -72.51 -62.55 REMARK 500 LYS K 188 4.01 -65.24 REMARK 500 LYS K 190 -56.53 -123.28 REMARK 500 SER K 203 112.98 140.78 REMARK 500 PRO K 204 138.99 -33.36 REMARK 500 ARG K 211 114.63 -35.31 REMARK 500 SER L 7 177.58 -47.00 REMARK 500 ALA L 9 123.60 -14.56 REMARK 500 PRO L 14 168.56 -40.74 REMARK 500 ALA L 24 -159.09 -58.17 REMARK 500 SER L 25 106.20 179.62 REMARK 500 PHE L 29 -58.07 -17.82 REMARK 500 ILE L 51 132.82 174.75 REMARK 500 SER L 56 126.84 112.81 REMARK 500 GLN L 61 -74.88 -16.60 REMARK 500 ALA L 71 -154.52 -76.95 REMARK 500 ASP L 72 95.29 161.00 REMARK 500 ALA L 74 12.28 -64.22 REMARK 500 THR L 75 -22.54 -154.26 REMARK 500 SER L 82B 36.55 85.54 REMARK 500 ALA L 88 -168.98 176.40 REMARK 500 TRP L 103 -165.01 -101.11 REMARK 500 ALA L 114 173.55 -51.30 REMARK 500 THR L 116 68.41 -66.97 REMARK 500 SER L 127 -159.44 -165.79 REMARK 500 SER L 132 11.32 -141.31 REMARK 500 ASP L 144 81.56 41.18 REMARK 500 ASN L 155 54.71 38.36 REMARK 500 SER L 156 -2.49 67.19 REMARK 500 THR L 160 -34.64 -137.70 REMARK 500 ALA L 168 153.08 -49.70 REMARK 500 GLN L 171 -159.42 -113.12 REMARK 500 SER L 177 132.65 176.49 REMARK 500 VAL L 181 -168.64 -116.64 REMARK 500 VAL L 182 111.40 176.90 REMARK 500 SER L 187 -7.41 -48.12 REMARK 500 HIS L 200 76.73 -103.74 REMARK 500 LYS L 201 -28.51 -35.19 REMARK 500 PRO L 202 40.90 -83.62 REMARK 500 SER L 203 8.84 165.37 REMARK 500 GLN M 3 99.04 -172.09 REMARK 500 PRO M 8 -58.69 164.78 REMARK 500 THR M 20 110.53 -166.56 REMARK 500 SER M 28 98.87 -64.18 REMARK 500 SER M 30 -107.51 82.25 REMARK 500 TYR M 32 43.20 -82.09 REMARK 500 ALA M 51 -33.87 65.80 REMARK 500 SER M 52 -16.35 -150.08 REMARK 500 PRO M 59 137.78 -29.91 REMARK 500 SER M 60 3.46 -68.33 REMARK 500 THR M 69 -2.49 -144.37 REMARK 500 SER M 77 73.91 -160.69 REMARK 500 LEU M 78 104.90 -27.66 REMARK 500 GLU M 81 6.86 -61.36 REMARK 500 ALA M 84 -158.04 -174.62 REMARK 500 TYR M 92 -66.17 -104.73 REMARK 500 SER M 93 -162.46 -54.05 REMARK 500 SER M 95 85.99 -165.39 REMARK 500 PRO M 120 -174.17 -67.84 REMARK 500 GLU M 123 -74.38 -43.99 REMARK 500 ASN M 138 76.98 29.63 REMARK 500 PRO M 141 -167.59 -53.88 REMARK 500 VAL M 150 78.51 -114.69 REMARK 500 ASP M 151 86.98 74.49 REMARK 500 ASN M 152 -13.02 51.97 REMARK 500 SER M 156 134.56 166.43 REMARK 500 GLN M 166 122.76 -24.99 REMARK 500 ALA M 184 -71.45 -43.01 REMARK 500 GLU M 187 7.21 -61.92 REMARK 500 PRO M 204 107.23 -40.87 REMARK 500 LEU N 5 70.64 -115.42 REMARK 500 GLN N 6 166.80 -46.93 REMARK 500 ALA N 9 145.57 -23.74 REMARK 500 SER N 16 -158.55 -91.09 REMARK 500 SER N 25 81.98 -61.48 REMARK 500 SER N 31 -86.50 -75.53 REMARK 500 TYR N 32 123.84 -7.17 REMARK 500 PRO N 41 123.89 -34.89 REMARK 500 PRO N 52A 178.86 -59.14 REMARK 500 VAL N 53 -40.87 93.46 REMARK 500 SER N 56 140.74 153.86 REMARK 500 GLN N 61 -73.67 -6.48 REMARK 500 PHE N 63 58.48 -95.90 REMARK 500 THR N 70 -166.55 -110.36 REMARK 500 ASP N 72 97.75 -179.11 REMARK 500 SER N 82B 79.35 22.01 REMARK 500 ASP N 86 -9.12 -44.70 REMARK 500 ALA N 88 174.85 178.21 REMARK 500 SER N 115 -155.06 -108.83 REMARK 500 THR N 116 79.36 -102.79 REMARK 500 SER N 127 -154.11 178.57 REMARK 500 ASP N 144 98.67 20.66 REMARK 500 SER N 156 28.54 42.11 REMARK 500 ALA N 158 -75.74 -49.56 REMARK 500 THR N 160 -7.33 -140.81 REMARK 500 PHE N 166 138.75 -35.84 REMARK 500 LEU N 189 -62.06 -14.70 REMARK 500 PRO N 202 -1.61 -54.07 REMARK 500 SER N 203 23.12 -150.21 REMARK 500 ASN N 204 5.54 50.91 REMARK 500 THR N 205 94.76 -68.98 REMARK 500 PRO O 8 -77.40 -176.70 REMARK 500 LEU O 11 117.07 -173.53 REMARK 500 VAL O 15 128.26 5.78 REMARK 500 SER O 30 -126.74 60.95 REMARK 500 GLN O 38 103.71 -175.96 REMARK 500 VAL O 43 130.86 -19.69 REMARK 500 ALA O 51 -21.88 59.30 REMARK 500 SER O 52 11.71 -154.00 REMARK 500 PRO O 59 178.98 -35.72 REMARK 500 SER O 65 -159.97 -125.56 REMARK 500 SER O 67 145.62 -178.78 REMARK 500 SER O 77 111.55 -160.37 REMARK 500 LEU O 78 95.21 -62.95 REMARK 500 PRO O 80 -8.31 -52.93 REMARK 500 ALA O 84 -153.09 -118.12 REMARK 500 SER O 93 -159.63 -89.00 REMARK 500 GLN O 100 6.77 -67.01 REMARK 500 ARG O 108 162.29 173.10 REMARK 500 THR O 109 150.71 -45.70 REMARK 500 ALA O 112 -177.02 -58.10 REMARK 500 ASN O 138 93.25 42.37 REMARK 500 ARG O 142 -3.01 -57.44 REMARK 500 ASP O 151 53.83 37.04 REMARK 500 ASN O 152 -5.47 64.86 REMARK 500 GLN O 166 125.02 -39.55 REMARK 500 SER O 171 32.36 15.67 REMARK 500 LEU O 181 -158.70 -107.45 REMARK 500 LYS O 183 -64.51 6.96 REMARK 500 ALA O 184 -72.79 -40.68 REMARK 500 PRO O 204 170.97 -39.75 REMARK 500 LYS O 207 63.67 -107.87 REMARK 500 SER O 208 173.74 -56.86 REMARK 500 PHE O 209 134.81 179.96 REMARK 500 VAL P 2 -171.37 -56.39 REMARK 500 GLN P 3 132.16 174.66 REMARK 500 SER P 7 -175.17 -52.59 REMARK 500 PRO P 14 78.45 -62.98 REMARK 500 SER P 16 -155.11 -61.24 REMARK 500 VAL P 18 128.50 173.70 REMARK 500 CYS P 22 101.03 151.04 REMARK 500 SER P 25 66.25 -106.13 REMARK 500 THR P 28 82.86 -151.49 REMARK 500 PHE P 29 -9.44 -41.96 REMARK 500 SER P 30 -76.48 -53.56 REMARK 500 TYR P 32 96.88 -17.39 REMARK 500 ALA P 33 92.59 -62.37 REMARK 500 GLN P 39 101.89 -172.91 REMARK 500 PRO P 52A -28.22 -32.19 REMARK 500 VAL P 53 -5.55 -56.91 REMARK 500 PHE P 54 141.76 177.49 REMARK 500 SER P 56 70.51 -177.70 REMARK 500 GLN P 61 -87.93 -50.80 REMARK 500 THR P 68 100.91 -166.56 REMARK 500 GLU P 73 7.70 -67.98 REMARK 500 ALA P 74 -73.91 -49.00 REMARK 500 SER P 82A -153.85 -91.89 REMARK 500 SER P 82B 56.27 21.51 REMARK 500 GLU P 85 5.79 -69.58 REMARK 500 ALA P 88 -174.74 -175.81 REMARK 500 MET P 100L 81.77 -63.22 REMARK 500 ALA P 114 146.58 -39.77 REMARK 500 LEU P 124 72.00 -102.93 REMARK 500 SER P 127 -134.61 -178.17 REMARK 500 SER P 132 56.78 -154.05 REMARK 500 TYR P 145 -168.91 -121.95 REMARK 500 PHE P 146 137.28 156.74 REMARK 500 PRO P 147 -157.75 -77.17 REMARK 500 PRO P 149 -168.59 -111.01 REMARK 500 THR P 160 -5.30 -154.15 REMARK 500 SER P 177 133.71 169.07 REMARK 500 LYS P 201 -76.05 -32.58 REMARK 500 PRO P 202 -56.13 -22.96 REMARK 500 SER P 203 49.81 -105.88 REMARK 500 ASN P 204 23.93 31.16 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 C 140 0.07 SIDE_CHAIN REMARK 500 TYR K 49 0.07 SIDE_CHAIN 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 K 216 DISTANCE = 5.36 ANGSTROMS REMARK 525 HOH B 217 DISTANCE = 5.64 ANGSTROMS REMARK 525 HOH K 219 DISTANCE = 6.45 ANGSTROMS REMARK 525 HOH P 220 DISTANCE = 5.69 ANGSTROMS REMARK 525 HOH J 220 DISTANCE = 7.38 ANGSTROMS REMARK 525 HOH K 220 DISTANCE = 5.35 ANGSTROMS REMARK 525 HOH P 221 DISTANCE = 5.88 ANGSTROMS REMARK 525 HOH L 222 DISTANCE = 8.45 ANGSTROMS REMARK 525 HOH N 222 DISTANCE = 7.71 ANGSTROMS REMARK 525 HOH P 222 DISTANCE = 6.21 ANGSTROMS REMARK 525 HOH D 222 DISTANCE = 5.89 ANGSTROMS REMARK 525 HOH G 221 DISTANCE = 6.93 ANGSTROMS REMARK 525 HOH K 222 DISTANCE = 11.91 ANGSTROMS REMARK 525 HOH D 223 DISTANCE = 6.07 ANGSTROMS REMARK 525 HOH G 222 DISTANCE = 5.25 ANGSTROMS REMARK 525 HOH B 224 DISTANCE = 6.48 ANGSTROMS REMARK 525 HOH D 224 DISTANCE = 7.59 ANGSTROMS REMARK 525 HOH A 224 DISTANCE = 5.03 ANGSTROMS REMARK 525 HOH H 225 DISTANCE = 5.78 ANGSTROMS REMARK 525 HOH M 225 DISTANCE = 5.40 ANGSTROMS REMARK 525 HOH O 225 DISTANCE = 8.48 ANGSTROMS REMARK 525 HOH B 226 DISTANCE = 6.24 ANGSTROMS REMARK 525 HOH D 226 DISTANCE = 5.74 ANGSTROMS REMARK 525 HOH H 226 DISTANCE = 5.64 ANGSTROMS REMARK 525 HOH I 228 DISTANCE = 8.62 ANGSTROMS REMARK 525 HOH O 229 DISTANCE = 10.64 ANGSTROMS REMARK 525 HOH J 230 DISTANCE = 5.33 ANGSTROMS REMARK 525 HOH K 230 DISTANCE = 6.29 ANGSTROMS REMARK 525 HOH I 230 DISTANCE = 5.32 ANGSTROMS REMARK 525 HOH J 231 DISTANCE = 5.44 ANGSTROMS REMARK 525 HOH L 232 DISTANCE = 12.61 ANGSTROMS REMARK 525 HOH M 231 DISTANCE = 7.48 ANGSTROMS REMARK 525 HOH O 231 DISTANCE = 6.77 ANGSTROMS REMARK 525 HOH F 232 DISTANCE = 5.28 ANGSTROMS REMARK 525 HOH I 231 DISTANCE = 5.28 ANGSTROMS REMARK 525 HOH K 232 DISTANCE = 7.67 ANGSTROMS REMARK 525 HOH L 233 DISTANCE = 9.83 ANGSTROMS REMARK 525 HOH M 232 DISTANCE = 9.67 ANGSTROMS REMARK 525 HOH N 233 DISTANCE = 5.48 ANGSTROMS REMARK 525 HOH O 232 DISTANCE = 5.00 ANGSTROMS REMARK 525 HOH P 233 DISTANCE = 5.87 ANGSTROMS REMARK 525 HOH C 232 DISTANCE = 9.32 ANGSTROMS REMARK 525 HOH D 233 DISTANCE = 11.74 ANGSTROMS REMARK 525 HOH L 234 DISTANCE = 10.72 ANGSTROMS REMARK 525 HOH N 234 DISTANCE = 7.94 ANGSTROMS REMARK 525 HOH P 234 DISTANCE = 5.21 ANGSTROMS REMARK 525 HOH C 233 DISTANCE = 13.05 ANGSTROMS REMARK 525 HOH G 233 DISTANCE = 7.35 ANGSTROMS REMARK 525 HOH M 234 DISTANCE = 8.17 ANGSTROMS REMARK 525 HOH N 235 DISTANCE = 8.93 ANGSTROMS REMARK 525 HOH P 235 DISTANCE = 11.37 ANGSTROMS REMARK 525 HOH D 235 DISTANCE = 5.32 ANGSTROMS REMARK 525 HOH H 235 DISTANCE = 5.68 ANGSTROMS REMARK 525 HOH I 234 DISTANCE = 12.42 ANGSTROMS REMARK 525 HOH M 235 DISTANCE = 7.96 ANGSTROMS REMARK 525 HOH N 236 DISTANCE = 7.61 ANGSTROMS REMARK 525 HOH P 236 DISTANCE = 8.76 ANGSTROMS REMARK 525 HOH M 236 DISTANCE = 5.24 ANGSTROMS REMARK 525 HOH N 237 DISTANCE = 6.26 ANGSTROMS REMARK 525 HOH P 237 DISTANCE = 5.26 ANGSTROMS REMARK 525 HOH A 236 DISTANCE = 11.27 ANGSTROMS REMARK 525 HOH D 237 DISTANCE = 7.28 ANGSTROMS REMARK 525 HOH N 238 DISTANCE = 8.18 ANGSTROMS REMARK 525 HOH B 238 DISTANCE = 7.21 ANGSTROMS REMARK 525 HOH D 238 DISTANCE = 5.28 ANGSTROMS REMARK 525 HOH E 237 DISTANCE = 5.34 ANGSTROMS REMARK 525 HOH C 238 DISTANCE = 9.50 ANGSTROMS REMARK 525 HOH D 239 DISTANCE = 11.42 ANGSTROMS REMARK 525 HOH A 239 DISTANCE = 5.16 ANGSTROMS REMARK 525 HOH E 239 DISTANCE = 13.03 ANGSTROMS REMARK 525 HOH B 241 DISTANCE = 5.29 ANGSTROMS REMARK 525 HOH N 242 DISTANCE = 6.58 ANGSTROMS REMARK 525 HOH A 241 DISTANCE = 7.31 ANGSTROMS REMARK 525 HOH B 242 DISTANCE = 6.38 ANGSTROMS REMARK 525 HOH N 243 DISTANCE = 9.25 ANGSTROMS REMARK 525 HOH A 242 DISTANCE = 8.94 ANGSTROMS REMARK 525 HOH N 244 DISTANCE = 8.07 ANGSTROMS REMARK 525 HOH A 243 DISTANCE = 11.42 ANGSTROMS REMARK 525 HOH H 244 DISTANCE = 9.86 ANGSTROMS REMARK 525 HOH A 244 DISTANCE = 9.00 ANGSTROMS REMARK 525 HOH A 245 DISTANCE = 7.47 ANGSTROMS REMARK 525 HOH A 246 DISTANCE = 5.23 ANGSTROMS REMARK 525 HOH A 247 DISTANCE = 7.78 ANGSTROMS REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1RZ7 RELATED DB: PDB REMARK 900 RELATED ID: 1RZ8 RELATED DB: PDB REMARK 900 RELATED ID: 1RZF RELATED DB: PDB REMARK 900 RELATED ID: 1RZG RELATED DB: PDB REMARK 900 RELATED ID: 1RZJ RELATED DB: PDB REMARK 900 RELATED ID: 1RZK RELATED DB: PDB