REMARK 2 REMARK 2 RESOLUTION. 3.22 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.7_650) 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) : 3.22 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 35.58 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 90.4 REMARK 3 NUMBER OF REFLECTIONS : 21251 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.259 REMARK 3 R VALUE (WORKING SET) : 0.257 REMARK 3 FREE R VALUE : 0.300 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.020 REMARK 3 FREE R VALUE TEST SET COUNT : 1067 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 35.5786 - 6.4283 0.97 2858 144 0.2389 0.2403 REMARK 3 2 6.4283 - 5.1072 0.98 2743 152 0.2707 0.3313 REMARK 3 3 5.1072 - 4.4630 0.96 2697 117 0.2132 0.2963 REMARK 3 4 4.4630 - 4.0556 0.94 2631 124 0.2352 0.2731 REMARK 3 5 4.0556 - 3.7652 0.91 2486 156 0.2747 0.3244 REMARK 3 6 3.7652 - 3.5435 0.88 2396 151 0.2997 0.3750 REMARK 3 7 3.5435 - 3.3661 0.84 2307 133 0.3518 0.3821 REMARK 3 8 3.3661 - 3.2200 0.75 2066 90 0.3908 0.5281 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.10 REMARK 3 SHRINKAGE RADIUS : 0.83 REMARK 3 K_SOL : 0.29 REMARK 3 B_SOL : 55.59 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.470 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 37.770 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 99.70 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 40.21090 REMARK 3 B22 (A**2) : -51.82010 REMARK 3 B33 (A**2) : 11.60920 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 : 0.011 7727 REMARK 3 ANGLE : 1.149 10105 REMARK 3 CHIRALITY : 0.062 1148 REMARK 3 PLANARITY : 0.006 1270 REMARK 3 DIHEDRAL : 11.101 2544 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 11 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'A' and (resseq 11:184) REMARK 3 ORIGIN FOR THE GROUP (A): 89.3094 81.4086 88.3329 REMARK 3 T TENSOR REMARK 3 T11: 0.5717 T22: 0.7567 REMARK 3 T33: 0.5848 T12: 0.1133 REMARK 3 T13: -0.3152 T23: 0.1097 REMARK 3 L TENSOR REMARK 3 L11: 2.6487 L22: 2.4195 REMARK 3 L33: 1.8145 L12: 0.0437 REMARK 3 L13: -0.4744 L23: -0.9031 REMARK 3 S TENSOR REMARK 3 S11: -0.1446 S12: -0.2383 S13: -0.0761 REMARK 3 S21: 0.2526 S22: -0.0431 S23: -0.0205 REMARK 3 S31: -0.0661 S32: 0.2683 S33: -0.0108 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'A' and (resseq 185:254) REMARK 3 ORIGIN FOR THE GROUP (A): 88.7823 76.9174 100.8388 REMARK 3 T TENSOR REMARK 3 T11: 0.4028 T22: 0.6905 REMARK 3 T33: 0.3834 T12: 0.1035 REMARK 3 T13: -0.5146 T23: 0.2200 REMARK 3 L TENSOR REMARK 3 L11: 3.6314 L22: 2.5235 REMARK 3 L33: 4.0304 L12: 1.6328 REMARK 3 L13: -1.4997 L23: 0.7812 REMARK 3 S TENSOR REMARK 3 S11: 0.1363 S12: -0.6045 S13: 0.1075 REMARK 3 S21: 0.3895 S22: 0.0449 S23: -0.5302 REMARK 3 S31: 0.0842 S32: 0.4265 S33: 0.0715 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'A' and (resseq 255:511) REMARK 3 ORIGIN FOR THE GROUP (A): 95.7542 85.8903 87.6641 REMARK 3 T TENSOR REMARK 3 T11: 0.5013 T22: 0.8732 REMARK 3 T33: 0.6889 T12: 0.1105 REMARK 3 T13: -0.1820 T23: 0.0418 REMARK 3 L TENSOR REMARK 3 L11: 1.2847 L22: 2.8779 REMARK 3 L33: 2.2388 L12: -0.3296 REMARK 3 L13: 0.0565 L23: -0.0802 REMARK 3 S TENSOR REMARK 3 S11: -0.2096 S12: -0.1816 S13: -0.0702 REMARK 3 S21: 0.1450 S22: 0.0190 S23: -0.4980 REMARK 3 S31: -0.2204 S32: 0.5047 S33: -0.0013 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'L' and (resseq 1:94) REMARK 3 ORIGIN FOR THE GROUP (A): 104.2287 127.0527 80.4211 REMARK 3 T TENSOR REMARK 3 T11: 1.2282 T22: 1.0700 REMARK 3 T33: 1.4822 T12: -0.4582 REMARK 3 T13: -0.3404 T23: 0.0642 REMARK 3 L TENSOR REMARK 3 L11: 3.7167 L22: 2.0500 REMARK 3 L33: 1.5286 L12: -1.5727 REMARK 3 L13: -1.7222 L23: 1.2884 REMARK 3 S TENSOR REMARK 3 S11: 0.5906 S12: 0.2936 S13: 0.2294 REMARK 3 S21: 0.0664 S22: -0.1704 S23: -1.9570 REMARK 3 S31: 0.0205 S32: 0.5766 S33: -0.0351 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain 'L' and (resseq 95:131) REMARK 3 ORIGIN FOR THE GROUP (A): 87.8320 141.1042 74.6040 REMARK 3 T TENSOR REMARK 3 T11: 1.4189 T22: 0.7049 REMARK 3 T33: 1.1884 T12: -0.2820 REMARK 3 T13: -0.2510 T23: 0.2056 REMARK 3 L TENSOR REMARK 3 L11: 2.3583 L22: 0.7429 REMARK 3 L33: 1.1440 L12: -0.4862 REMARK 3 L13: 0.1033 L23: 0.6589 REMARK 3 S TENSOR REMARK 3 S11: 0.5701 S12: -0.0001 S13: -0.0307 REMARK 3 S21: -0.3338 S22: 0.2438 S23: -0.1182 REMARK 3 S31: -0.2322 S32: 0.3221 S33: 0.0264 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain 'L' and (resseq 132:177) REMARK 3 ORIGIN FOR THE GROUP (A): 84.2765 152.2525 70.1014 REMARK 3 T TENSOR REMARK 3 T11: 1.6783 T22: 1.0065 REMARK 3 T33: 1.3771 T12: -0.1909 REMARK 3 T13: 0.1387 T23: 0.3454 REMARK 3 L TENSOR REMARK 3 L11: 1.8327 L22: 1.0477 REMARK 3 L33: 2.2800 L12: 0.8053 REMARK 3 L13: 1.4772 L23: 1.0077 REMARK 3 S TENSOR REMARK 3 S11: -0.7248 S12: -1.0444 S13: 0.0541 REMARK 3 S21: 1.1081 S22: 0.8533 S23: -0.7272 REMARK 3 S31: 0.1192 S32: 0.4365 S33: 0.0174 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain 'L' and (resseq 178:215) REMARK 3 ORIGIN FOR THE GROUP (A): 77.2190 159.6921 67.1250 REMARK 3 T TENSOR REMARK 3 T11: 1.8051 T22: 1.1274 REMARK 3 T33: 1.3534 T12: -0.3285 REMARK 3 T13: -0.0026 T23: 0.2108 REMARK 3 L TENSOR REMARK 3 L11: 0.5904 L22: 1.0484 REMARK 3 L33: 2.3980 L12: 0.6741 REMARK 3 L13: 0.3489 L23: -0.3971 REMARK 3 S TENSOR REMARK 3 S11: 0.0055 S12: 0.3142 S13: 0.4883 REMARK 3 S21: 0.4405 S22: -0.0441 S23: 0.2297 REMARK 3 S31: -0.4519 S32: -0.5481 S33: -0.0002 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain 'H' and (resseq 1:83) REMARK 3 ORIGIN FOR THE GROUP (A): 83.4590 119.1525 91.2943 REMARK 3 T TENSOR REMARK 3 T11: 1.2692 T22: 0.9645 REMARK 3 T33: 0.8016 T12: 0.0480 REMARK 3 T13: -0.2607 T23: 0.0518 REMARK 3 L TENSOR REMARK 3 L11: 4.2086 L22: 1.9157 REMARK 3 L33: 4.0037 L12: 1.1696 REMARK 3 L13: -0.7555 L23: -0.6677 REMARK 3 S TENSOR REMARK 3 S11: -0.2510 S12: -0.4280 S13: -0.1082 REMARK 3 S21: 0.8726 S22: 0.2944 S23: 0.1508 REMARK 3 S31: -0.0434 S32: -0.1604 S33: -0.0000 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain 'H' and (resseq 84:140) REMARK 3 ORIGIN FOR THE GROUP (A): 79.3761 132.9363 80.1822 REMARK 3 T TENSOR REMARK 3 T11: 1.6351 T22: 1.1494 REMARK 3 T33: 1.1264 T12: -0.2377 REMARK 3 T13: -0.1061 T23: -0.1130 REMARK 3 L TENSOR REMARK 3 L11: 3.1465 L22: 2.2400 REMARK 3 L33: 0.2221 L12: -1.7111 REMARK 3 L13: -0.4115 L23: 0.1536 REMARK 3 S TENSOR REMARK 3 S11: -0.3628 S12: 0.4579 S13: 0.0687 REMARK 3 S21: 0.5062 S22: 0.4011 S23: 0.7096 REMARK 3 S31: -0.3981 S32: 0.0813 S33: 0.0005 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain 'H' and (resseq 141:180) REMARK 3 ORIGIN FOR THE GROUP (A): 75.6286 140.2477 70.9640 REMARK 3 T TENSOR REMARK 3 T11: 1.8970 T22: 0.8493 REMARK 3 T33: 1.2046 T12: -0.0473 REMARK 3 T13: -0.3519 T23: 0.1435 REMARK 3 L TENSOR REMARK 3 L11: 2.5045 L22: 1.0197 REMARK 3 L33: 0.3195 L12: -0.1270 REMARK 3 L13: 0.6889 L23: -0.3956 REMARK 3 S TENSOR REMARK 3 S11: -0.5729 S12: 0.0474 S13: -0.0770 REMARK 3 S21: -1.0900 S22: 0.5426 S23: 1.1004 REMARK 3 S31: -1.1568 S32: 0.4145 S33: -0.0049 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: chain 'H' and (resseq 181:219) REMARK 3 ORIGIN FOR THE GROUP (A): 70.7686 139.4177 63.8627 REMARK 3 T TENSOR REMARK 3 T11: 1.9548 T22: 1.0775 REMARK 3 T33: 1.6704 T12: -0.3154 REMARK 3 T13: -0.2040 T23: 0.3034 REMARK 3 L TENSOR REMARK 3 L11: 0.8196 L22: 0.4660 REMARK 3 L33: 0.7865 L12: -0.5157 REMARK 3 L13: -0.6444 L23: 0.1742 REMARK 3 S TENSOR REMARK 3 S11: -0.1743 S12: -0.0266 S13: -0.1582 REMARK 3 S21: -1.5941 S22: 1.0173 S23: 1.2498 REMARK 3 S31: -0.0415 S32: -0.8875 S33: 0.0006 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: SIDE CHAIN ATOMS HAVE BEEN MODELED ONLY REMARK 3 WHERE ELECTRON DENSITY IS AVAILABLE. REMARK 4 REMARK 4 3TT3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-SEP-11. REMARK 100 THE RCSB ID CODE IS RCSB067884. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 24-ID-E REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97915 REMARK 200 MONOCHROMATOR : SINGLE CRYSTAL SI(220) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 23381 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.220 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 200 DATA REDUNDANCY : 3.800 REMARK 200 R MERGE (I) : 0.07000 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 17.7800 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.22 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.35 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 REMARK 200 R MERGE FOR SHELL (I) : 0.69000 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: PDB ENTRIES 2A65, 1Q9Q, 1EJO REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 63.41 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.36 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM HEPES, 0.1 M MAGNESIUM NITRATE, REMARK 280 12-14% PEG1500, 1.5% W/V TRIMETHYLAMINE-N-OXIDE, PH 7.6, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 298.0K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 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 -X,Y,-Z+1/2 REMARK 290 4555 X,-Y,-Z REMARK 290 5555 X+1/2,Y+1/2,Z REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 8555 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 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 65.20850 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 65.20850 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 64.41900 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 84.90200 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 64.41900 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 84.90200 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 65.20850 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 64.41900 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 84.90200 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 65.20850 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 64.41900 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 84.90200 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 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 APPLY THE FOLLOWING TO CHAINS: 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 MET A 1 REMARK 465 GLU A 2 REMARK 465 VAL A 3 REMARK 465 LYS A 4 REMARK 465 ARG A 5 REMARK 465 GLU A 6 REMARK 465 HIS A 7 REMARK 465 TRP A 8 REMARK 465 ALA A 9 REMARK 465 THR A 10 REMARK 465 SER A 512 REMARK 465 ALA A 513 REMARK 465 GLY A 514 REMARK 465 THR A 515 REMARK 465 LEU A 516 REMARK 465 VAL A 517 REMARK 465 PRO A 518 REMARK 465 ARG A 519 REMARK 465 GLU L 217 REMARK 465 CYS L 218 REMARK 465 SER H 103 REMARK 465 ASP H 220 REMARK 465 CYS H 221 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 ARG A 11 CG CD NE CZ NH1 NH2 REMARK 470 LEU A 12 CG CD1 CD2 REMARK 470 LEU A 14 CG CD1 CD2 REMARK 470 ILE A 15 CG1 CG2 CD1 REMARK 470 LEU A 16 CG CD1 CD2 REMARK 470 ASN A 21 CG OD1 ND2 REMARK 470 VAL A 23 CG1 CG2 REMARK 470 ILE A 140 CG1 CG2 CD1 REMARK 470 ILE A 191 CG1 CG2 CD1 REMARK 470 PHE A 235 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LYS A 237 CG CD CE NZ REMARK 470 LEU A 238 CG CD1 CD2 REMARK 470 LYS A 239 CG CD CE NZ REMARK 470 ILE A 262 CG1 CG2 CD1 REMARK 470 LYS A 271 CG CD CE NZ REMARK 470 ASP A 272 CG OD1 OD2 REMARK 470 GLN A 273 CG CD OE1 NE2 REMARK 470 LYS A 316 CG CD CE NZ REMARK 470 LEU A 420 CG CD1 CD2 REMARK 470 LYS A 443 CG CD CE NZ REMARK 470 ARG A 469 CG CD NE CZ NH1 NH2 REMARK 470 ILE A 472 CG1 CG2 CD1 REMARK 470 LYS A 474 CG CD CE NZ REMARK 470 ILE A 475 CG1 CG2 CD1 REMARK 470 MET A 476 CG SD CE REMARK 470 HIS A 480 CG ND1 CD2 CE1 NE2 REMARK 470 ARG A 487 CG CD NE CZ NH1 NH2 REMARK 470 ARG A 508 CG CD NE CZ NH1 NH2 REMARK 470 HIS A 510 CG ND1 CD2 CE1 NE2 REMARK 470 TRP H 105 CG CD1 CD2 NE1 CE2 CE3 CZ2 REMARK 470 TRP H 105 CZ3 CH2 REMARK 470 PHE H 106 CG CD1 CD2 CE1 CE2 CZ 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 PHE A 28 -60.09 -96.78 REMARK 500 VAL A 54 -54.19 -127.30 REMARK 500 SER A 188 -50.28 -128.06 REMARK 500 ILE A 191 -84.05 -109.05 REMARK 500 SER A 256 -2.52 63.98 REMARK 500 GLU A 290 -61.42 -103.13 REMARK 500 ILE A 297 -73.38 -99.78 REMARK 500 PHE A 320 -9.78 70.01 REMARK 500 LEU A 371 -1.63 55.62 REMARK 500 LYS A 372 70.81 39.87 REMARK 500 THR A 409 -69.46 -121.44 REMARK 500 ARG A 469 -20.33 75.43 REMARK 500 TRP A 481 -26.37 75.33 REMARK 500 SER L 7 -165.04 -68.95 REMARK 500 LEU L 51 -60.30 -109.80 REMARK 500 ALA L 55 -25.85 74.57 REMARK 500 ARG L 72 -115.39 50.38 REMARK 500 ALA L 88 175.59 173.40 REMARK 500 PRO L 99 -177.19 -66.41 REMARK 500 ASN L 142 70.29 47.39 REMARK 500 ASN L 194 -65.31 -123.46 REMARK 500 ASP H 56 -120.47 63.75 REMARK 500 TYR H 57 74.59 61.01 REMARK 500 ALA H 92 -176.72 -172.03 REMARK 500 TYR H 101 -2.24 63.88 REMARK 500 PHE H 152 137.81 -176.79 REMARK 500 ASP H 179 -5.33 69.69 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 SER L 7 PRO L 8 -140.39 REMARK 500 REMARK 500 REMARK: NULL REMARK 610 REMARK 610 MISSING HETEROATOM REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 610 I=INSERTION CODE): REMARK 610 M RES C SSEQI REMARK 610 SOG A 520 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2A65 RELATED DB: PDB REMARK 900 RELATED ID: 3TT1 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF LEUT IN THE OUTWARD-OPEN CONFORMATION REMARK 900 IN COMPLEX WITH FAB REMARK 900 RELATED ID: 3TU0 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF T355V, S354A, K288A LEUT MUTANT IN REMARK 900 COMPLEX WITH ALANINE AND SODIUM