REMARK 2 REMARK 2 RESOLUTION. 3.05 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.8.2_1309) 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) : 3.05 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.19 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.6 REMARK 3 NUMBER OF REFLECTIONS : 29786 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.224 REMARK 3 R VALUE (WORKING SET) : 0.221 REMARK 3 FREE R VALUE : 0.280 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.060 REMARK 3 FREE R VALUE TEST SET COUNT : 1507 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 38.1963 - 6.7795 0.95 2529 143 0.2231 0.2795 REMARK 3 2 6.7795 - 5.3859 0.98 2573 152 0.2245 0.2617 REMARK 3 3 5.3859 - 4.7065 0.99 2556 143 0.1817 0.2375 REMARK 3 4 4.7065 - 4.2768 0.99 2591 130 0.1726 0.2309 REMARK 3 5 4.2768 - 3.9706 0.99 2586 148 0.1985 0.2495 REMARK 3 6 3.9706 - 3.7367 0.99 2566 140 0.2122 0.3036 REMARK 3 7 3.7367 - 3.5497 0.99 2581 133 0.2207 0.2880 REMARK 3 8 3.5497 - 3.3953 0.99 2607 125 0.2367 0.3063 REMARK 3 9 3.3953 - 3.2647 1.00 2580 134 0.2664 0.3475 REMARK 3 10 3.2647 - 3.1521 1.00 2556 127 0.2856 0.3276 REMARK 3 11 3.1521 - 3.0540 0.97 2554 132 0.3131 0.3903 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 : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.440 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.700 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 61.93 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 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 : 0.005 8141 REMARK 3 ANGLE : 0.897 11168 REMARK 3 CHIRALITY : 0.033 1310 REMARK 3 PLANARITY : 0.004 1447 REMARK 3 DIHEDRAL : 13.990 2705 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL 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 4KRO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-MAY-13. REMARK 100 THE RCSB ID CODE IS RCSB079709. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-DEC-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : CHESS REMARK 200 BEAMLINE : F1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.918 REMARK 200 MONOCHROMATOR : SINGLE-CRYSTAL SI(111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 270 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 29807 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.050 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 (%) : 98.8 REMARK 200 DATA REDUNDANCY : 2.300 REMARK 200 R MERGE (I) : 0.09900 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 10.2000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.05 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.10 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.6 REMARK 200 DATA REDUNDANCY IN SHELL : 2.30 REMARK 200 R MERGE FOR SHELL (I) : 0.46300 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 REMARK 200 STARTING MODEL: PDB ENTRY 1YY9 AND 4KRN REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 60.05 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.08 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 17.5% PEG3350, 1.5 M SODIUM CHLORIDE, REMARK 280 5% GLYCEROL, 0.1 M MES, PH 6.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,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 48.14400 REMARK 290 SMTRY3 2 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: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, 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 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 LEU A 1 REMARK 465 GLU A 2 REMARK 465 GLU A 3 REMARK 465 TYR A 101 REMARK 465 ASP A 102 REMARK 465 ALA A 103 REMARK 465 ASN A 104 REMARK 465 LYS A 105 REMARK 465 THR A 106 REMARK 465 GLY A 107 REMARK 465 GLN A 184 REMARK 465 LYS A 185 REMARK 465 LEU A 186 REMARK 465 THR A 187 REMARK 465 LYS A 188 REMARK 465 ILE A 189 REMARK 465 ILE A 190 REMARK 465 CYS A 191 REMARK 465 ALA A 192 REMARK 465 GLN A 193 REMARK 465 GLN A 194 REMARK 465 CYS A 195 REMARK 465 SER A 196 REMARK 465 GLY A 197 REMARK 465 ARG A 198 REMARK 465 CYS A 199 REMARK 465 ARG A 200 REMARK 465 GLY A 201 REMARK 465 LYS A 202 REMARK 465 SER A 203 REMARK 465 PRO A 204 REMARK 465 SER A 205 REMARK 465 ASP A 206 REMARK 465 CYS A 207 REMARK 465 THR A 605 REMARK 465 GLY A 606 REMARK 465 PRO A 607 REMARK 465 GLY A 608 REMARK 465 LEU A 609 REMARK 465 GLU A 610 REMARK 465 GLY A 611 REMARK 465 CYS A 612 REMARK 465 PRO A 613 REMARK 465 THR A 614 REMARK 465 ASN A 615 REMARK 465 GLY A 616 REMARK 465 PRO A 617 REMARK 465 LYS A 618 REMARK 465 HIS A 619 REMARK 465 HIS A 620 REMARK 465 HIS A 621 REMARK 465 HIS A 622 REMARK 465 HIS A 623 REMARK 465 HIS A 624 REMARK 465 GLY B 8 REMARK 465 GLY B 9 REMARK 465 GLY B 10 REMARK 465 LEU B 11 REMARK 465 VAL B 12 REMARK 465 GLN B 13 REMARK 465 PRO B 14 REMARK 465 GLY B 15 REMARK 465 GLY B 16 REMARK 465 SER B 17 REMARK 465 LEU B 18 REMARK 465 ARG B 19 REMARK 465 SER B 129 REMARK 465 SER B 130 REMARK 465 LEU B 131 REMARK 465 GLU B 132 REMARK 465 HIS B 133 REMARK 465 HIS B 134 REMARK 465 HIS B 135 REMARK 465 HIS B 136 REMARK 465 HIS B 137 REMARK 465 HIS B 138 REMARK 465 SER D 136 REMARK 465 THR D 137 REMARK 465 SER D 138 REMARK 465 GLY D 139 REMARK 465 GLY D 140 REMARK 465 PRO D 219 REMARK 465 LYS D 220 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 LYS A 4 CG CD CE NZ REMARK 470 LYS A 5 CG CD CE NZ REMARK 470 GLN A 8 CG CD OE1 NE2 REMARK 470 LYS A 13 CG CD CE NZ REMARK 470 LEU A 14 CG CD1 CD2 REMARK 470 GLN A 16 CG CD OE1 NE2 REMARK 470 LEU A 17 CG CD1 CD2 REMARK 470 PHE A 20 CG CD1 CD2 CE1 CE2 CZ REMARK 470 GLU A 21 CG CD OE1 OE2 REMARK 470 ASP A 22 CG OD1 OD2 REMARK 470 LEU A 25 CG CD1 CD2 REMARK 470 GLN A 28 CG CD OE1 NE2 REMARK 470 ARG A 29 CG CD NE CZ NH1 NH2 REMARK 470 ASN A 33 CG OD1 ND2 REMARK 470 ASN A 40 CG OD1 ND2 REMARK 470 GLU A 42 CG CD OE1 OE2 REMARK 470 TYR A 45 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 GLN A 47 CG CD OE1 NE2 REMARK 470 ARG A 48 CG CD NE CZ NH1 NH2 REMARK 470 ASN A 49 CG OD1 ND2 REMARK 470 TYR A 50 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 ASP A 51 CG OD1 OD2 REMARK 470 LEU A 52 CG CD1 CD2 REMARK 470 LEU A 55 CG CD1 CD2 REMARK 470 LYS A 56 CG CD CE NZ REMARK 470 LEU A 66 CG CD1 CD2 REMARK 470 ILE A 67 CG1 CG2 CD1 REMARK 470 LEU A 69 CG CD1 CD2 REMARK 470 VAL A 72 CG1 CG2 REMARK 470 GLU A 73 CG CD OE1 OE2 REMARK 470 ARG A 74 CG CD NE CZ NH1 NH2 REMARK 470 GLU A 78 CG CD OE1 OE2 REMARK 470 ASN A 79 CG OD1 ND2 REMARK 470 ARG A 84 CG CD NE CZ NH1 NH2 REMARK 470 MET A 87 CG SD CE REMARK 470 GLU A 90 CG CD OE1 OE2 REMARK 470 ASN A 91 CG OD1 ND2 REMARK 470 LEU A 108 CG CD1 CD2 REMARK 470 LYS A 109 CG CD CE NZ REMARK 470 GLU A 110 CG CD OE1 OE2 REMARK 470 ARG A 114 CG CD NE CZ NH1 NH2 REMARK 470 GLN A 117 CG CD OE1 NE2 REMARK 470 GLU A 118 CG CD OE1 OE2 REMARK 470 LEU A 120 CG CD1 CD2 REMARK 470 HIS A 121 CG ND1 CD2 CE1 NE2 REMARK 470 ARG A 125 CG CD NE CZ NH1 NH2 REMARK 470 ASN A 128 CG OD1 ND2 REMARK 470 GLU A 136 CG CD OE1 OE2 REMARK 470 SER A 137 OG REMARK 470 GLN A 139 CG CD OE1 NE2 REMARK 470 ARG A 141 CG CD NE CZ NH1 NH2 REMARK 470 ASP A 142 CG OD1 OD2 REMARK 470 SER A 145 OG REMARK 470 SER A 146 OG REMARK 470 ASP A 147 CG OD1 OD2 REMARK 470 PHE A 148 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LEU A 149 CG CD1 CD2 REMARK 470 SER A 150 OG REMARK 470 ASN A 151 CG OD1 ND2 REMARK 470 MET A 152 CG SD CE REMARK 470 MET A 154 CG SD CE REMARK 470 ASP A 155 CG OD1 OD2 REMARK 470 PHE A 156 CG CD1 CD2 CE1 CE2 CZ REMARK 470 GLN A 157 CG CD OE1 NE2 REMARK 470 ASN A 158 CB CG OD1 ND2 REMARK 470 HIS A 159 CB CG ND1 CD2 CE1 NE2 REMARK 470 LEU A 160 CG CD1 CD2 REMARK 470 SER A 162 OG REMARK 470 GLN A 164 CG CD OE1 NE2 REMARK 470 LYS A 165 CG CD CE NZ REMARK 470 ASP A 167 CG OD1 OD2 REMARK 470 ASN A 172 CG OD1 ND2 REMARK 470 GLU A 180 CG CD OE1 OE2 REMARK 470 GLU A 181 CG CD OE1 OE2 REMARK 470 ASN A 182 CG OD1 ND2 REMARK 470 HIS A 209 CG ND1 CD2 CE1 NE2 REMARK 470 ASN A 210 CG OD1 ND2 REMARK 470 GLN A 211 CG CD OE1 NE2 REMARK 470 ARG A 220 CG CD NE CZ NH1 NH2 REMARK 470 LEU A 225 CG CD1 CD2 REMARK 470 VAL A 226 CG1 CG2 REMARK 470 ARG A 228 CG CD NE CZ NH1 NH2 REMARK 470 LYS A 229 CG CD CE NZ REMARK 470 GLU A 233 CG CD OE1 OE2 REMARK 470 LYS A 237 CG CD CE NZ REMARK 470 ASP A 238 CG OD1 OD2 REMARK 470 LEU A 243 CG CD1 CD2 REMARK 470 TYR A 246 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 THR A 249 OG1 CG2 REMARK 470 THR A 250 OG1 CG2 REMARK 470 GLN A 252 CG CD OE1 NE2 REMARK 470 ASP A 254 CG OD1 OD2 REMARK 470 ASN A 256 CG OD1 ND2 REMARK 470 GLU A 258 CG CD OE1 OE2 REMARK 470 LYS A 260 CG CD CE NZ REMARK 470 VAL A 268 CG1 CG2 REMARK 470 LYS A 269 CG CD CE NZ REMARK 470 LYS A 270 CG CD CE NZ REMARK 470 ASP A 279 CG OD1 OD2 REMARK 470 ARG A 285 CG CD NE CZ NH1 NH2 REMARK 470 ASP A 290 CG OD1 OD2 REMARK 470 GLU A 293 CG CD OE1 OE2 REMARK 470 MET A 294 CG SD CE REMARK 470 VAL A 299 CG1 CG2 REMARK 470 ARG A 300 CG CD NE CZ NH1 NH2 REMARK 470 LYS A 301 CG CD CE NZ REMARK 470 LYS A 303 CG CD CE NZ REMARK 470 LYS A 304 CG CD CE NZ REMARK 470 GLU A 306 CG CD OE1 OE2 REMARK 470 GLU A 320 CG CD OE1 OE2 REMARK 470 LYS A 322 CG CD CE NZ REMARK 470 LYS A 333 CG CD CE NZ REMARK 470 PHE A 357 CG CD1 CD2 CE1 CE2 CZ REMARK 470 HIS A 359 CG ND1 CD2 CE1 NE2 REMARK 470 GLN A 366 CG CD OE1 NE2 REMARK 470 GLU A 367 CG CD OE1 OE2 REMARK 470 LYS A 372 CG CD CE NZ REMARK 470 ARG A 390 CG CD NE CZ NH1 NH2 REMARK 470 LYS A 430 CG CD CE NZ REMARK 470 LYS A 455 CG CD CE NZ REMARK 470 SER A 474 OG REMARK 470 GLU A 495 CG CD OE1 OE2 REMARK 470 ARG A 509 CG CD NE CZ NH1 NH2 REMARK 470 LYS A 514 CG CD CE NZ REMARK 470 GLU A 519 CG CD OE1 OE2 REMARK 470 GLU A 521 CG CD OE1 OE2 REMARK 470 GLU A 527 CG CD OE1 OE2 REMARK 470 SER A 529 OG REMARK 470 GLU A 537 CG CD OE1 OE2 REMARK 470 LEU A 539 CG CD1 CD2 REMARK 470 ASN A 544 CG OD1 ND2 REMARK 470 GLN A 557 CG CD OE1 NE2 REMARK 470 HIS A 560 CG ND1 CD2 CE1 NE2 REMARK 470 TYR A 561 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 ILE A 562 CG1 CG2 CD1 REMARK 470 ASP A 563 CG OD1 OD2 REMARK 470 LYS A 569 CG CD CE NZ REMARK 470 THR A 570 OG1 CG2 REMARK 470 MET A 576 CG SD CE REMARK 470 THR A 581 OG1 CG2 REMARK 470 LEU A 582 CG CD1 CD2 REMARK 470 TRP A 584 CG CD1 CD2 NE1 CE2 CE3 CZ2 REMARK 470 TRP A 584 CZ3 CH2 REMARK 470 LYS A 585 CG CD CE NZ REMARK 470 TYR A 586 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 HIS A 597 CG ND1 CD2 CE1 NE2 REMARK 470 ASN A 599 CG OD1 ND2 REMARK 470 THR A 601 OG1 CG2 REMARK 470 TYR A 602 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 GLN B 1 CG CD OE1 NE2 REMARK 470 SER B 7 OG REMARK 470 ARG B 38 CG CD NE CZ NH1 NH2 REMARK 470 LYS B 43 CG CD CE NZ REMARK 470 GLN B 44 CG CD OE1 NE2 REMARK 470 GLU B 46 CG CD OE1 OE2 REMARK 470 VAL B 64 CG1 CG2 REMARK 470 LYS B 65 CG CD CE NZ REMARK 470 ARG B 67 CG CD NE CZ NH1 NH2 REMARK 470 THR B 69 OG1 CG2 REMARK 470 ILE B 70 CG1 CG2 CD1 REMARK 470 SER B 71 OG REMARK 470 ARG B 72 CG CD NE CZ NH1 NH2 REMARK 470 ASP B 73 CG OD1 OD2 REMARK 470 ASN B 74 CG OD1 ND2 REMARK 470 LYS B 76 CG CD CE NZ REMARK 470 THR B 77 OG1 CG2 REMARK 470 GLN B 82 CG CD OE1 NE2 REMARK 470 MET B 83 CG SD CE REMARK 470 ASN B 84 CG OD1 ND2 REMARK 470 LEU B 86 CG CD1 CD2 REMARK 470 LYS B 87 CG CD CE NZ REMARK 470 GLU B 89 CG CD OE1 OE2 REMARK 470 ASP B 90 CG OD1 OD2 REMARK 470 THR B 91 OG1 CG2 REMARK 470 TYR B 94 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 VAL B 126 CG1 CG2 REMARK 470 VAL B 128 CG1 CG2 REMARK 470 ARG C 24 CG CD NE CZ NH1 NH2 REMARK 470 GLU C 123 CG CD OE1 OE2 REMARK 470 LYS C 126 CG CD CE NZ REMARK 470 GLU C 143 CG CD OE1 OE2 REMARK 470 LYS C 145 CG CD CE NZ REMARK 470 LYS C 149 CG CD CE NZ REMARK 470 ASN C 152 CG OD1 ND2 REMARK 470 LYS C 169 CG CD CE NZ REMARK 470 LYS C 188 CG CD CE NZ REMARK 470 LYS C 190 CG CD CE NZ REMARK 470 GLU C 195 CG CD OE1 OE2 REMARK 470 GLN C 199 CG CD OE1 NE2 REMARK 470 LYS D 5 CG CD CE NZ REMARK 470 LYS D 43 CG CD CE NZ REMARK 470 LYS D 75 CG CD CE NZ REMARK 470 LYS D 135 CG CD CE NZ REMARK 470 LYS D 207 CG CD CE NZ REMARK 470 LYS D 212 CG CD CE NZ REMARK 470 LYS D 215 CG CD CE NZ REMARK 470 ARG D 216 CG CD NE CZ NH1 NH2 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 HD21 ASN A 389 C1 NAG A 704 1.32 REMARK 500 ND2 ASN D 88 O5 NAG D 301 1.72 REMARK 500 ND2 ASN A 337 C2 NAG A 703 2.09 REMARK 500 O LEU A 518 NH2 ARG A 523 2.18 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 LYS A 13 -132.92 57.90 REMARK 500 GLN A 47 -178.90 -69.54 REMARK 500 ASP A 51 98.00 -65.17 REMARK 500 ASN A 91 -105.60 52.28 REMARK 500 SER A 92 46.64 -145.16 REMARK 500 LEU A 116 94.27 -68.06 REMARK 500 ALA A 123 -168.99 -105.76 REMARK 500 ASN A 134 -36.15 69.55 REMARK 500 HIS A 159 -73.03 -60.11 REMARK 500 HIS A 209 -106.16 70.88 REMARK 500 ALA A 213 39.84 -166.43 REMARK 500 ALA A 214 51.01 -161.52 REMARK 500 ARG A 220 -173.70 -171.35 REMARK 500 ARG A 228 -84.68 -91.03 REMARK 500 ASP A 232 104.45 -163.84 REMARK 500 ALA A 234 -30.91 70.03 REMARK 500 THR A 250 -7.02 -151.56 REMARK 500 GLU A 258 42.41 -91.56 REMARK 500 TYR A 261 -167.12 -78.35 REMARK 500 PRO A 272 -177.42 -66.35 REMARK 500 ASN A 274 -16.95 64.81 REMARK 500 THR A 278 -169.67 -78.62 REMARK 500 HIS A 280 30.24 -155.46 REMARK 500 ALA A 286 158.47 63.25 REMARK 500 MET A 294 -163.81 -116.65 REMARK 500 GLU A 295 81.14 -161.61 REMARK 500 ASP A 297 -111.93 59.14 REMARK 500 TRP A 386 144.95 -173.36 REMARK 500 GLN A 411 -52.35 -128.13 REMARK 500 TYR A 447 -137.10 65.69 REMARK 500 ALA A 448 -64.58 68.39 REMARK 500 ASN A 469 -162.66 -117.75 REMARK 500 ASN A 504 -77.97 -102.48 REMARK 500 LEU A 518 -56.72 76.32 REMARK 500 ASN A 528 60.30 60.83 REMARK 500 PRO A 540 178.20 -58.27 REMARK 500 HIS A 560 -94.55 -128.93 REMARK 500 CYS A 567 89.59 -63.74 REMARK 500 ASN A 580 70.97 48.15 REMARK 500 LEU A 582 104.35 -58.22 REMARK 500 ALA A 587 -156.10 -76.82 REMARK 500 CYS B 22 86.58 -159.22 REMARK 500 THR B 28 105.09 -59.29 REMARK 500 PHE B 29 43.15 -82.71 REMARK 500 VAL B 48 -66.81 -137.26 REMARK 500 THR B 61 -168.47 -79.62 REMARK 500 ALA B 75 168.29 68.42 REMARK 500 THR B 77 126.54 -172.75 REMARK 500 PRO B 88 33.54 -72.12 REMARK 500 ASP B 90 37.78 -84.05 REMARK 500 REMARK 500 THIS ENTRY HAS 61 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF SUGAR BOUND TO ASN A REMARK 800 328 RESIDUES 701 TO 702 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG A 703 BOUND REMARK 800 TO ASN A 337 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG A 704 BOUND REMARK 800 TO ASN A 389 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF SUGAR BOUND TO ASN A REMARK 800 420 RESIDUES 705 TO 706 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG D 301 BOUND REMARK 800 TO ASN D 88 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4KRL RELATED DB: PDB REMARK 900 RELATED ID: 4KRM RELATED DB: PDB REMARK 900 RELATED ID: 4KRN RELATED DB: PDB REMARK 900 RELATED ID: 4KRP RELATED DB: PDB