REMARK 2 REMARK 2 RESOLUTION. 3.51 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.51 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 41.09 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.110 REMARK 3 COMPLETENESS FOR RANGE (%) : 83.8 REMARK 3 NUMBER OF REFLECTIONS : 20271 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.258 REMARK 3 R VALUE (WORKING SET) : 0.257 REMARK 3 FREE R VALUE : 0.273 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.090 REMARK 3 FREE R VALUE TEST SET COUNT : 1842 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 41.0910 - 8.2300 0.99 1814 184 0.2400 0.2630 REMARK 3 2 8.2300 - 6.5410 0.98 1700 169 0.2500 0.2680 REMARK 3 3 6.5410 - 5.7170 0.96 1645 164 0.2470 0.2900 REMARK 3 4 5.7170 - 5.1950 0.97 1649 166 0.2320 0.2520 REMARK 3 5 5.1950 - 4.8230 0.95 1615 161 0.2230 0.2280 REMARK 3 6 4.8230 - 4.5390 0.96 1607 161 0.2200 0.2270 REMARK 3 7 4.5390 - 4.3120 0.94 1575 159 0.2350 0.2590 REMARK 3 8 4.3120 - 4.1250 0.90 1499 143 0.2620 0.2420 REMARK 3 9 4.1250 - 3.9660 0.84 1403 146 0.2750 0.2750 REMARK 3 10 3.9660 - 3.8290 0.75 1245 124 0.3010 0.3290 REMARK 3 11 3.8290 - 3.7100 0.65 1087 110 0.3190 0.3240 REMARK 3 12 3.7100 - 3.6040 0.53 876 80 0.3330 0.3910 REMARK 3 13 3.6040 - 3.5100 0.43 714 75 0.3540 0.4000 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.32 REMARK 3 B_SOL : 80.10 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 3.510 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 141.66 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -21.93900 REMARK 3 B22 (A**2) : -21.93900 REMARK 3 B33 (A**2) : 43.87800 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 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.004 7782 REMARK 3 ANGLE : 0.861 10566 REMARK 3 CHIRALITY : 0.051 1223 REMARK 3 PLANARITY : 0.004 1333 REMARK 3 DIHEDRAL : 14.425 2815 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 7 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN A REMARK 3 ORIGIN FOR THE GROUP (A): 31.2392 99.9848 2.7753 REMARK 3 T TENSOR REMARK 3 T11: 0.6534 T22: 0.8558 REMARK 3 T33: 0.9736 T12: 0.0611 REMARK 3 T13: 0.0232 T23: -0.0495 REMARK 3 L TENSOR REMARK 3 L11: -0.5305 L22: 1.7208 REMARK 3 L33: 0.8536 L12: 0.0481 REMARK 3 L13: 0.2811 L23: -0.1819 REMARK 3 S TENSOR REMARK 3 S11: -0.0635 S12: 0.1448 S13: -0.0199 REMARK 3 S21: 0.1469 S22: 0.1309 S23: -0.0956 REMARK 3 S31: -0.0040 S32: -0.0390 S33: -0.0483 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN C AND RESID 1000:1097 REMARK 3 ORIGIN FOR THE GROUP (A): 47.4118 81.3612 17.3561 REMARK 3 T TENSOR REMARK 3 T11: 1.0663 T22: 0.8844 REMARK 3 T33: 1.3901 T12: 0.0942 REMARK 3 T13: -0.1914 T23: -0.0468 REMARK 3 L TENSOR REMARK 3 L11: 1.6436 L22: -1.5750 REMARK 3 L33: 1.0459 L12: -0.3839 REMARK 3 L13: 0.6786 L23: -0.5224 REMARK 3 S TENSOR REMARK 3 S11: -0.1587 S12: 0.0532 S13: -0.2957 REMARK 3 S21: 0.1845 S22: 0.3829 S23: -0.2279 REMARK 3 S31: -0.2230 S32: -0.0197 S33: -0.1654 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN C AND RESID 1098:1183 REMARK 3 ORIGIN FOR THE GROUP (A): 62.7450 51.8560 24.8424 REMARK 3 T TENSOR REMARK 3 T11: 1.5371 T22: 1.2432 REMARK 3 T33: 1.6134 T12: 0.1863 REMARK 3 T13: -0.1642 T23: 0.0385 REMARK 3 L TENSOR REMARK 3 L11: 0.2744 L22: 3.4358 REMARK 3 L33: 0.5061 L12: -0.2597 REMARK 3 L13: -0.0844 L23: -0.4441 REMARK 3 S TENSOR REMARK 3 S11: -0.2251 S12: -0.0172 S13: 0.1645 REMARK 3 S21: 0.5407 S22: -0.5261 S23: -1.0880 REMARK 3 S31: -0.1918 S32: 0.0885 S33: 0.6269 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN L AND RESID 1:106 REMARK 3 ORIGIN FOR THE GROUP (A): -2.3277 67.2485 17.7981 REMARK 3 T TENSOR REMARK 3 T11: 1.2692 T22: 1.3226 REMARK 3 T33: 1.5627 T12: -0.2517 REMARK 3 T13: 0.1379 T23: 0.1783 REMARK 3 L TENSOR REMARK 3 L11: -0.0807 L22: 2.2089 REMARK 3 L33: 2.1682 L12: 1.3961 REMARK 3 L13: -0.6671 L23: -0.7486 REMARK 3 S TENSOR REMARK 3 S11: -0.0138 S12: 0.1155 S13: 0.2810 REMARK 3 S21: 0.1769 S22: 0.2869 S23: 0.3733 REMARK 3 S31: 0.1322 S32: -0.6799 S33: -0.2686 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN L AND RESID 107:211 REMARK 3 ORIGIN FOR THE GROUP (A): -3.2945 41.4538 42.3159 REMARK 3 T TENSOR REMARK 3 T11: 1.5427 T22: 1.4695 REMARK 3 T33: 1.8585 T12: -0.1238 REMARK 3 T13: 0.3486 T23: 0.3542 REMARK 3 L TENSOR REMARK 3 L11: 3.4375 L22: 2.6499 REMARK 3 L33: 1.3500 L12: 1.8066 REMARK 3 L13: -0.6319 L23: -2.1732 REMARK 3 S TENSOR REMARK 3 S11: 0.2117 S12: 0.1462 S13: 0.1734 REMARK 3 S21: 0.7799 S22: 0.1944 S23: 0.2164 REMARK 3 S31: -0.5895 S32: -0.0032 S33: -0.3588 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN H AND RESID 1:119 REMARK 3 ORIGIN FOR THE GROUP (A): 19.0724 60.3300 17.0840 REMARK 3 T TENSOR REMARK 3 T11: 1.3401 T22: 1.1421 REMARK 3 T33: 1.2837 T12: -0.0091 REMARK 3 T13: 0.1292 T23: 0.2273 REMARK 3 L TENSOR REMARK 3 L11: 0.5317 L22: 1.9418 REMARK 3 L33: 2.0697 L12: -1.3075 REMARK 3 L13: -0.3285 L23: -1.8824 REMARK 3 S TENSOR REMARK 3 S11: 0.1279 S12: -0.1244 S13: -0.2702 REMARK 3 S21: -0.6655 S22: -0.0508 S23: 0.1734 REMARK 3 S31: 0.6397 S32: 0.3741 S33: -0.0555 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN H AND RESID 120:221 REMARK 3 ORIGIN FOR THE GROUP (A): 3.2805 32.1630 30.3703 REMARK 3 T TENSOR REMARK 3 T11: 2.1290 T22: 1.5311 REMARK 3 T33: 2.8119 T12: -0.0361 REMARK 3 T13: 0.5087 T23: 0.6985 REMARK 3 L TENSOR REMARK 3 L11: 3.4412 L22: 4.1126 REMARK 3 L33: 0.2628 L12: 2.0105 REMARK 3 L13: -0.3385 L23: -1.2203 REMARK 3 S TENSOR REMARK 3 S11: -1.0950 S12: -0.3626 S13: -2.1145 REMARK 3 S21: -1.9837 S22: 0.5138 S23: -0.0862 REMARK 3 S31: 0.2320 S32: 0.1091 S33: 0.5287 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3JWO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-SEP-09. REMARK 100 THE RCSB ID CODE IS RCSB055253. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 13-FEB-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 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) : 1.00 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 300 MM PLATE REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 20271 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.500 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 (%) : 87.4 REMARK 200 DATA REDUNDANCY : 2.300 REMARK 200 R MERGE (I) : 0.21700 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 8.0600 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.50 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.63 REMARK 200 COMPLETENESS FOR SHELL (%) : 41.8 REMARK 200 DATA REDUNDANCY IN SHELL : 1.20 REMARK 200 R MERGE FOR SHELL (I) : 0.55300 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.300 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: PDB ENTRY 3JWD REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 71.94 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.38 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 5.3% PEG8000, 0.2M CALCIUM ACETATE, REMARK 280 0.1M IMIDAZOLE, PH 8.0, VAPOR DIFFUSION, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 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+1/2,X+1/2,Z+1/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+3/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+1/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+3/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z+1/2 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 51.65100 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 95.00000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 95.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 25.82550 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 95.00000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 95.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 77.47650 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 95.00000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 95.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 25.82550 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 95.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 95.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 77.47650 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 0.00000 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 51.65100 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: TETRAMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 10260 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 45770 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 8.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, A, 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 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 TRP A 405 REMARK 465 SER A 406 REMARK 465 THR A 407 REMARK 465 THR A 408 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 ILE L 106 CA - C - N ANGL. DEV. = -32.9 DEGREES REMARK 500 ILE L 106 O - C - N ANGL. DEV. = 22.9 DEGREES REMARK 500 LYS L 107 C - N - CA ANGL. DEV. = -32.2 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 TRP A 35 14.42 82.47 REMARK 500 ASP A 57 38.61 -92.40 REMARK 500 ALA A 73 15.48 -151.72 REMARK 500 THR A 77 -159.62 -94.48 REMARK 500 ASP A 78 -72.41 -64.57 REMARK 500 ASN A 94 84.36 -163.24 REMARK 500 LYS A 97 48.64 -144.87 REMARK 500 ASP A 99 4.16 -68.22 REMARK 500 SER A 115 -84.33 -99.53 REMARK 500 THR A 240 42.65 -104.62 REMARK 500 ASN A 241 52.35 -170.77 REMARK 500 THR A 248 -173.69 -68.28 REMARK 500 GLN A 258 -61.31 63.76 REMARK 500 GLU A 268 -93.42 -122.03 REMARK 500 ASN A 276 96.33 -166.51 REMARK 500 PHE A 353 54.10 -116.41 REMARK 500 ASN A 355 37.12 -75.75 REMARK 500 ASN A 356 23.60 -142.74 REMARK 500 CYS A 378 82.49 -155.76 REMARK 500 PHE A 391 59.77 -109.37 REMARK 500 THR A 413 110.98 -166.18 REMARK 500 ILE A 439 -102.30 -100.05 REMARK 500 ILE A 443 71.37 -119.70 REMARK 500 ASP A 457 -64.03 -90.32 REMARK 500 ASN A 460 42.79 -76.14 REMARK 500 SER A 461 -42.82 -146.00 REMARK 500 ASN A 462 89.11 -63.72 REMARK 500 LEU A 483 36.66 -86.22 REMARK 500 LYS A 487 114.57 179.81 REMARK 500 GLN C1025 108.18 -53.35 REMARK 500 ASN C1030 -145.87 -99.97 REMARK 500 PRO C1048 20.78 -77.71 REMARK 500 ASP C1056 99.37 179.76 REMARK 500 GLU C1087 70.50 41.56 REMARK 500 GLN C1110 -67.14 -141.50 REMARK 500 GLN C1165 -23.01 78.60 REMARK 500 ARG L 24 115.79 -162.00 REMARK 500 SER L 30 -139.66 61.15 REMARK 500 ALA L 51 -32.37 70.94 REMARK 500 ASN L 76 -98.89 -67.50 REMARK 500 SER L 93 -71.00 -166.05 REMARK 500 SER L 121 -163.71 -78.16 REMARK 500 ASN L 138 91.16 35.12 REMARK 500 LYS L 169 -61.08 -95.82 REMARK 500 LEU L 181 -109.90 -129.35 REMARK 500 SER L 182 -150.35 -156.63 REMARK 500 LYS L 190 -11.21 -147.80 REMARK 500 ALA H 16 -171.89 -69.71 REMARK 500 CYS H 22 74.53 -167.29 REMARK 500 PRO H 41 109.59 -53.77 REMARK 500 REMARK 500 THIS ENTRY HAS 65 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ILE L 106 -11.53 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 HIS A 72 24.1 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3JWD RELATED DB: PDB REMARK 900 THE SAME PROTEIN COMPLEX CRYSTALLIZED IN A DIFFERENT SPACE REMARK 900 GROUP