REMARK 2 REMARK 2 RESOLUTION. 2.61 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : BUSTER 2.10.0 REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER, REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN, REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.61 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 47.17 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.5 REMARK 3 NUMBER OF REFLECTIONS : 42736 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) : 0.198 REMARK 3 R VALUE (WORKING SET) : 0.197 REMARK 3 FREE R VALUE : 0.224 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.030 REMARK 3 FREE R VALUE TEST SET COUNT : 2148 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 : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 2.61 REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 2.68 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 98.55 REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 3108 REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2880 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 2973 REMARK 3 BIN R VALUE (WORKING SET) : 0.2864 REMARK 3 BIN FREE R VALUE : 0.3213 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.34 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 135 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 : 4071 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 130 REMARK 3 SOLVENT ATOMS : 77 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 44.57 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 70.44 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -5.85580 REMARK 3 B22 (A**2) : -5.85580 REMARK 3 B33 (A**2) : 11.71160 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 COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.44 REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : NULL REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : NULL REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : 0.21 REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : NULL REMARK 3 REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797 REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.919 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.907 REMARK 3 REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15 REMARK 3 TERM COUNT WEIGHT FUNCTION. REMARK 3 BOND LENGTHS : 4297 ; 2.000 ; HARMONIC REMARK 3 BOND ANGLES : 5869 ; 2.000 ; HARMONIC REMARK 3 TORSION ANGLES : 1391 ; 2.000 ; SINUSOIDAL REMARK 3 TRIGONAL CARBON PLANES : 88 ; 2.000 ; HARMONIC REMARK 3 GENERAL PLANES : 612 ; 5.000 ; HARMONIC REMARK 3 ISOTROPIC THERMAL FACTORS : 4297 ; 20.000 ; HARMONIC REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL REMARK 3 CHIRAL IMPROPER TORSION : 552 ; 5.000 ; SEMIHARMONIC REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL REMARK 3 IDEAL-DIST CONTACT TERM : 4547 ; 4.000 ; SEMIHARMONIC REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.010 REMARK 3 BOND ANGLES (DEGREES) : 1.27 REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : NULL REMARK 3 OTHER TORSION ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 7 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: { H|1 - H|119 } REMARK 3 ORIGIN FOR THE GROUP (A): -2.8357 -70.1137 71.1765 REMARK 3 T TENSOR REMARK 3 T11: 0.0058 T22: -0.0517 REMARK 3 T33: -0.1709 T12: -0.0066 REMARK 3 T13: 0.0223 T23: 0.0204 REMARK 3 L TENSOR REMARK 3 L11: 1.4495 L22: 1.9330 REMARK 3 L33: 6.9985 L12: 0.0437 REMARK 3 L13: -0.0577 L23: -0.9018 REMARK 3 S TENSOR REMARK 3 S11: 0.0025 S12: 0.0160 S13: 0.1167 REMARK 3 S21: 0.1110 S22: -0.0572 S23: -0.1880 REMARK 3 S31: -0.1910 S32: 0.1925 S33: 0.0547 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: { H|120 - H|220 } REMARK 3 ORIGIN FOR THE GROUP (A): -12.2148 -93.1904 97.1126 REMARK 3 T TENSOR REMARK 3 T11: 0.1887 T22: -0.0104 REMARK 3 T33: -0.3040 T12: -0.1520 REMARK 3 T13: -0.0453 T23: 0.0351 REMARK 3 L TENSOR REMARK 3 L11: 3.7150 L22: 3.6292 REMARK 3 L33: 1.9816 L12: 0.2148 REMARK 3 L13: 0.1031 L23: 0.4462 REMARK 3 S TENSOR REMARK 3 S11: 0.0963 S12: -0.5396 S13: -0.5302 REMARK 3 S21: 0.2936 S22: -0.0665 S23: -0.1311 REMARK 3 S31: 0.5279 S32: -0.3715 S33: -0.0298 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: { L|1 - L|104 } REMARK 3 ORIGIN FOR THE GROUP (A): -11.4440 -87.8445 59.9901 REMARK 3 T TENSOR REMARK 3 T11: 0.2997 T22: 0.1407 REMARK 3 T33: -0.3040 T12: -0.1520 REMARK 3 T13: 0.0300 T23: -0.0101 REMARK 3 L TENSOR REMARK 3 L11: 3.1358 L22: 3.9678 REMARK 3 L33: 3.5984 L12: 2.2937 REMARK 3 L13: -0.5338 L23: 0.3254 REMARK 3 S TENSOR REMARK 3 S11: -0.1530 S12: 0.3695 S13: -0.2297 REMARK 3 S21: -0.2226 S22: 0.0344 S23: 0.0327 REMARK 3 S31: 0.5442 S32: -0.5442 S33: 0.1186 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: { L|105 - L|211 } REMARK 3 ORIGIN FOR THE GROUP (A): -27.4323 -95.1875 90.7008 REMARK 3 T TENSOR REMARK 3 T11: -0.0706 T22: 0.0102 REMARK 3 T33: -0.3003 T12: -0.1520 REMARK 3 T13: 0.0353 T23: 0.0317 REMARK 3 L TENSOR REMARK 3 L11: 5.8833 L22: 5.1881 REMARK 3 L33: 4.2832 L12: 2.5555 REMARK 3 L13: -1.7485 L23: 1.4066 REMARK 3 S TENSOR REMARK 3 S11: 0.0796 S12: -0.4240 S13: 0.2104 REMARK 3 S21: -0.1342 S22: -0.0147 S23: 0.5289 REMARK 3 S31: 0.1386 S32: -0.4813 S33: -0.0650 REMARK 3 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: { A|200 - A|231 } REMARK 3 ORIGIN FOR THE GROUP (A): 9.9214 -49.5169 52.0771 REMARK 3 T TENSOR REMARK 3 T11: 0.1432 T22: 0.1535 REMARK 3 T33: -0.2539 T12: -0.1514 REMARK 3 T13: -0.1273 T23: 0.1510 REMARK 3 L TENSOR REMARK 3 L11: 2.8289 L22: 2.0822 REMARK 3 L33: 3.2168 L12: 1.3566 REMARK 3 L13: -0.0981 L23: 2.5571 REMARK 3 S TENSOR REMARK 3 S11: -0.0828 S12: -0.2038 S13: 0.0335 REMARK 3 S21: 0.1413 S22: 0.0385 S23: 0.1335 REMARK 3 S31: -0.0572 S32: 0.1878 S33: 0.0443 REMARK 3 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: { A|232 - A|291 } REMARK 3 ORIGIN FOR THE GROUP (A): 6.0178 -79.3221 43.5446 REMARK 3 T TENSOR REMARK 3 T11: 0.2963 T22: 0.0803 REMARK 3 T33: -0.3040 T12: 0.1520 REMARK 3 T13: 0.0404 T23: 0.1407 REMARK 3 L TENSOR REMARK 3 L11: 5.4976 L22: 2.7257 REMARK 3 L33: 3.3587 L12: -2.9104 REMARK 3 L13: -0.7415 L23: 1.9363 REMARK 3 S TENSOR REMARK 3 S11: -0.0066 S12: 0.0792 S13: -0.1793 REMARK 3 S21: -0.1422 S22: -0.0472 S23: -0.1011 REMARK 3 S31: 0.5049 S32: 0.3559 S33: 0.0538 REMARK 3 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: { A|292 - A|310 } REMARK 3 ORIGIN FOR THE GROUP (A): -4.3320 -54.5079 53.8620 REMARK 3 T TENSOR REMARK 3 T11: -0.0212 T22: 0.1865 REMARK 3 T33: -0.2987 T12: 0.0290 REMARK 3 T13: -0.1033 T23: 0.1098 REMARK 3 L TENSOR REMARK 3 L11: 0.0000 L22: 0.9711 REMARK 3 L33: 3.0066 L12: -0.2961 REMARK 3 L13: -2.2354 L23: -1.8222 REMARK 3 S TENSOR REMARK 3 S11: -0.0113 S12: -0.1078 S13: 0.0599 REMARK 3 S21: 0.0501 S22: -0.0160 S23: 0.0558 REMARK 3 S31: -0.1882 S32: 0.0627 S33: 0.0273 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 4HWB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-NOV-12. REMARK 100 THE RCSB ID CODE IS RCSB076000. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-DEC-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 9.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : AUSTRALIAN SYNCHROTRON REMARK 200 BEAMLINE : MX2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.954 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : AREA DETECTOR REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XDS REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 42824 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.610 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.5 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) : 2.61 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.76 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.7 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: PHASER MR REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 77.90 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 5.57 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.6-2.0 M LI2SO4 0.1M CHES PH9.5, REMARK 280 VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y,X,Z+1/4 REMARK 290 4555 Y,-X,Z+3/4 REMARK 290 5555 -X,Y,-Z REMARK 290 6555 X,-Y,-Z+1/2 REMARK 290 7555 Y,X,-Z+3/4 REMARK 290 8555 -Y,-X,-Z+1/4 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 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 90.71500 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 45.35750 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 136.07250 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 90.71500 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 136.07250 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 45.35750 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 9660 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 27080 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -121.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, H, 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 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 THR A 197 REMARK 465 SER A 198 REMARK 465 ARG A 199 REMARK 465 HIS A 311 REMARK 465 HIS A 312 REMARK 465 HIS A 313 REMARK 465 HIS A 314 REMARK 465 HIS A 315 REMARK 465 HIS A 316 REMARK 465 HIS A 317 REMARK 465 HIS A 318 REMARK 465 LYS H 135 REMARK 465 SER H 136 REMARK 465 THR H 137 REMARK 465 SER H 138 REMARK 465 SER H 221 REMARK 465 CYS H 222 REMARK 465 ASP H 223 REMARK 465 LYS H 224 REMARK 465 THR H 225 REMARK 465 HIS H 226 REMARK 465 LEU H 227 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 GLU A 222 CG CD OE1 OE2 REMARK 470 ASN A 240 CG OD1 ND2 REMARK 470 SER A 241 OG REMARK 470 GLN A 242 CG CD OE1 NE2 REMARK 470 THR A 243 OG1 CG2 REMARK 470 GLU A 244 CG CD OE1 OE2 REMARK 470 THR A 245 OG1 CG2 REMARK 470 HIS A 246 CG ND1 CD2 CE1 NE2 REMARK 470 LYS A 255 CG CD CE NZ REMARK 470 GLU A 257 CG CD OE1 OE2 REMARK 470 ASN A 258 CB CG OD1 ND2 REMARK 470 GLU A 260 CG CD OE1 OE2 REMARK 470 PHE A 261 CG CD1 CD2 CE1 CE2 CZ REMARK 470 ARG A 263 CG CD NE CZ NH1 NH2 REMARK 470 ASN A 264 CG OD1 ND2 REMARK 470 VAL A 265 CG1 CG2 REMARK 470 GLU A 266 CG CD OE1 OE2 REMARK 470 ASN A 267 CG OD1 ND2 REMARK 470 ASP A 297 CG OD1 OD2 REMARK 470 LYS A 299 CG CD CE NZ REMARK 470 MET A 308 CG SD CE REMARK 470 ILE A 310 CG1 CG2 CD1 REMARK 470 GLU H 218 CG CD OE1 OE2 REMARK 470 LYS H 220 CB CG CD CE NZ REMARK 470 GLU L 1 CG CD OE1 OE2 REMARK 470 SER L 7 OG REMARK 470 ARG L 78 CG CD NE CZ NH1 NH2 REMARK 470 LYS L 123 CG CD CE NZ REMARK 470 LYS L 166 CG CD CE NZ REMARK 470 LYS L 187 CG CD CE NZ REMARK 470 CYS L 211 SG 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 ASN A 240 -105.21 -137.71 REMARK 500 SER A 241 50.61 175.74 REMARK 500 GLN A 242 -36.77 -154.75 REMARK 500 GLU A 257 -75.87 -88.86 REMARK 500 ASN A 258 -143.39 146.70 REMARK 500 PRO A 259 40.86 -92.70 REMARK 500 GLU A 262 -116.21 -117.54 REMARK 500 VAL A 265 170.56 -52.99 REMARK 500 ASN A 267 18.28 85.20 REMARK 500 TRP A 304 -147.42 -81.94 REMARK 500 SER A 305 146.53 179.44 REMARK 500 SER H 90 -6.72 -59.19 REMARK 500 SER H 133 -139.79 -127.98 REMARK 500 ALA L 52 -29.91 64.79 REMARK 500 TYR L 92 -127.43 41.15 REMARK 500 ASN L 135 79.01 44.00 REMARK 500 ASP L 148 -111.16 71.89 REMARK 500 SER L 153 -91.17 -112.97 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 PHE A 271 23.9 L L OUTSIDE RANGE REMARK 500 GLN A 306 24.1 L L OUTSIDE RANGE REMARK 500 MET H 100 23.8 L L OUTSIDE RANGE REMARK 500 GLU L 158 23.8 L L OUTSIDE RANGE 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 H 419 DISTANCE = 5.66 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 402 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NHE A 403 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NHE A 404 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NHE A 405 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 305 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NHE H 306 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NHE H 307 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 305 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 306 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4HWE RELATED DB: PDB