REMARK 2 REMARK 2 RESOLUTION. 2.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_755) 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) : 2.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 23.73 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.930 REMARK 3 COMPLETENESS FOR RANGE (%) : 88.3 REMARK 3 NUMBER OF REFLECTIONS : 59260 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.192 REMARK 3 R VALUE (WORKING SET) : 0.190 REMARK 3 FREE R VALUE : 0.233 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.070 REMARK 3 FREE R VALUE TEST SET COUNT : 3002 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 23.7353 - 5.4956 1.00 3264 182 0.2043 0.2293 REMARK 3 2 5.4956 - 4.3709 1.00 3106 186 0.1493 0.1856 REMARK 3 3 4.3709 - 3.8210 1.00 3092 171 0.1480 0.1908 REMARK 3 4 3.8210 - 3.4728 1.00 3046 155 0.1749 0.2059 REMARK 3 5 3.4728 - 3.2246 0.97 2965 162 0.1848 0.2171 REMARK 3 6 3.2246 - 3.0349 0.94 2814 174 0.1927 0.2318 REMARK 3 7 3.0349 - 2.8831 0.93 2850 135 0.1992 0.2611 REMARK 3 8 2.8831 - 2.7578 0.93 2798 135 0.2064 0.2802 REMARK 3 9 2.7578 - 2.6518 0.93 2802 153 0.2083 0.2776 REMARK 3 10 2.6518 - 2.5604 0.93 2794 152 0.2125 0.2795 REMARK 3 11 2.5604 - 2.4804 0.92 2772 152 0.2174 0.2763 REMARK 3 12 2.4804 - 2.4096 0.92 2777 146 0.2136 0.2425 REMARK 3 13 2.4096 - 2.3462 0.92 2775 122 0.2186 0.2938 REMARK 3 14 2.3462 - 2.2890 0.91 2716 135 0.2186 0.2733 REMARK 3 15 2.2890 - 2.2370 0.87 2624 160 0.2129 0.2677 REMARK 3 16 2.2370 - 2.1895 0.83 2505 114 0.2188 0.2843 REMARK 3 17 2.1895 - 2.1457 0.80 2407 119 0.2275 0.2791 REMARK 3 18 2.1457 - 2.1052 0.76 2288 108 0.2183 0.2486 REMARK 3 19 2.1052 - 2.0677 0.72 2119 117 0.2297 0.3262 REMARK 3 20 2.0677 - 2.0326 0.66 1986 119 0.2399 0.3122 REMARK 3 21 2.0326 - 1.9999 0.60 1758 105 0.2554 0.3047 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.00 REMARK 3 SHRINKAGE RADIUS : 0.89 REMARK 3 K_SOL : 0.35 REMARK 3 B_SOL : 30.27 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.510 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.500 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 4.44380 REMARK 3 B22 (A**2) : -1.10890 REMARK 3 B33 (A**2) : -3.33490 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 : 0.005 6378 REMARK 3 ANGLE : 0.917 8641 REMARK 3 CHIRALITY : 0.057 976 REMARK 3 PLANARITY : 0.004 1087 REMARK 3 DIHEDRAL : 13.563 2339 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 6 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain G and (resid 44:253 or resid 476:492) REMARK 3 ORIGIN FOR THE GROUP (A): -12.8742 2.8996 -50.9051 REMARK 3 T TENSOR REMARK 3 T11: 0.4984 T22: 0.1737 REMARK 3 T33: 0.1455 T12: -0.0196 REMARK 3 T13: -0.0344 T23: -0.0215 REMARK 3 L TENSOR REMARK 3 L11: 2.1694 L22: 1.4552 REMARK 3 L33: 1.9443 L12: 0.6502 REMARK 3 L13: -0.7561 L23: -0.1662 REMARK 3 S TENSOR REMARK 3 S11: -0.0287 S12: -0.1204 S13: -0.1061 REMARK 3 S21: 0.0436 S22: -0.0600 S23: 0.1475 REMARK 3 S31: 0.1805 S32: -0.2436 S33: 0.0879 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain G and resid 254:475 REMARK 3 ORIGIN FOR THE GROUP (A): -16.9158 25.3885 -49.2023 REMARK 3 T TENSOR REMARK 3 T11: 0.4047 T22: 0.2227 REMARK 3 T33: 0.2059 T12: 0.0958 REMARK 3 T13: -0.0615 T23: -0.0246 REMARK 3 L TENSOR REMARK 3 L11: 1.9091 L22: 1.2310 REMARK 3 L33: 2.6544 L12: 0.5699 REMARK 3 L13: -0.7048 L23: -0.5029 REMARK 3 S TENSOR REMARK 3 S11: 0.0095 S12: 0.0678 S13: 0.1880 REMARK 3 S21: 0.0059 S22: -0.0064 S23: 0.3489 REMARK 3 S31: -0.3306 S32: -0.5256 S33: -0.0280 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain H and resid 1:114 REMARK 3 ORIGIN FOR THE GROUP (A): 4.0211 28.6756 -30.6826 REMARK 3 T TENSOR REMARK 3 T11: 0.5657 T22: 0.1754 REMARK 3 T33: 0.1227 T12: -0.0049 REMARK 3 T13: -0.0293 T23: 0.0088 REMARK 3 L TENSOR REMARK 3 L11: 0.9369 L22: 0.6220 REMARK 3 L33: 2.1919 L12: 0.3265 REMARK 3 L13: 0.3923 L23: 0.5497 REMARK 3 S TENSOR REMARK 3 S11: -0.0338 S12: 0.0639 S13: 0.0212 REMARK 3 S21: 0.2688 S22: -0.0521 S23: -0.1201 REMARK 3 S31: -0.1004 S32: 0.2138 S33: 0.0304 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain H and resid 115:216 REMARK 3 ORIGIN FOR THE GROUP (A): 24.8332 41.7962 -3.2749 REMARK 3 T TENSOR REMARK 3 T11: 0.6586 T22: 0.2047 REMARK 3 T33: 0.1892 T12: -0.0744 REMARK 3 T13: -0.0310 T23: -0.0252 REMARK 3 L TENSOR REMARK 3 L11: 4.1362 L22: 1.9933 REMARK 3 L33: 1.3155 L12: -0.1971 REMARK 3 L13: 0.5193 L23: 0.5677 REMARK 3 S TENSOR REMARK 3 S11: -0.0950 S12: -0.1128 S13: -0.0259 REMARK 3 S21: 0.0986 S22: 0.1125 S23: -0.1849 REMARK 3 S31: -0.2404 S32: 0.2545 S33: -0.0475 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain L and resid 1:111 REMARK 3 ORIGIN FOR THE GROUP (A): 0.0947 15.9171 -11.6141 REMARK 3 T TENSOR REMARK 3 T11: 0.6646 T22: 0.1409 REMARK 3 T33: -0.0175 T12: -0.0970 REMARK 3 T13: -0.1478 T23: 0.1051 REMARK 3 L TENSOR REMARK 3 L11: 0.2676 L22: 0.4058 REMARK 3 L33: 0.5831 L12: 0.1886 REMARK 3 L13: -0.0004 L23: -0.0300 REMARK 3 S TENSOR REMARK 3 S11: 0.1647 S12: -0.2222 S13: -0.1384 REMARK 3 S21: 0.3895 S22: -0.1439 S23: -0.1772 REMARK 3 S31: 0.0393 S32: -0.0011 S33: -0.0944 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain L and resid 112:213 REMARK 3 ORIGIN FOR THE GROUP (A): 12.9517 43.4342 6.9627 REMARK 3 T TENSOR REMARK 3 T11: 0.6409 T22: 0.2703 REMARK 3 T33: 0.1910 T12: 0.0063 REMARK 3 T13: -0.0011 T23: -0.0048 REMARK 3 L TENSOR REMARK 3 L11: 1.9931 L22: 2.0397 REMARK 3 L33: 1.8919 L12: -0.0556 REMARK 3 L13: 0.1167 L23: -0.1593 REMARK 3 S TENSOR REMARK 3 S11: 0.0253 S12: -0.3365 S13: 0.1742 REMARK 3 S21: 0.3091 S22: 0.0450 S23: 0.1164 REMARK 3 S31: -0.2514 S32: -0.0770 S33: -0.0709 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 3SE9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-JUL-11. REMARK 100 THE RCSB ID CODE IS RCSB066096. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-JUN-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.5 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 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 59364 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 88.3 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) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL 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 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 56.13 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.80 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 9.9% PEG 4000, 9.0 % ISOPROPANOL, 100 REMARK 280 MM LI2SO4, 100 MM HEPES, PH 7.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 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 30.90200 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 118.65250 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 33.23800 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 118.65250 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 30.90200 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 33.23800 REMARK 290 SMTRY3 4 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: G, 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 GLY G 318 REMARK 465 GLY G 319 REMARK 465 SER G 320 REMARK 465 GLY G 321 REMARK 465 SER G 322 REMARK 465 GLY G 323 REMARK 465 ASN G 404 REMARK 465 GLU G 405 REMARK 465 THR G 406 REMARK 465 SER H 130 REMARK 465 THR H 131 REMARK 465 CYS H 216 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 G 334 C1 NAG G 834 1.47 REMARK 500 HH12 ARG L 85 O3 SO4 L 1004 1.50 REMARK 500 HD21 ASN G 295 C1 NAG G 795 1.52 REMARK 500 HZ2 LYS G 348 O HOH G 540 1.59 REMARK 500 HE1 TRP G 338 O LEU G 390 1.59 REMARK 500 O1 GOL G 1005 O HOH G 623 1.93 REMARK 500 O HOH H 449 O HOH L 451 1.96 REMARK 500 O HOH H 304 O HOH H 399 2.02 REMARK 500 O SER H 127 O HOH H 462 2.03 REMARK 500 NZ LYS G 348 O HOH G 540 2.05 REMARK 500 ND2 ASN G 241 C2 NAG G 741 2.06 REMARK 500 OE1 GLU H 30 O HOH H 235 2.14 REMARK 500 O GLY G 124 O HOH G 571 2.14 REMARK 500 O HOH L 508 O HOH L 515 2.14 REMARK 500 O HIS L 189 NH1 ARG L 211 2.14 REMARK 500 O HOH G 537 O HOH G 538 2.16 REMARK 500 O HOH L 262 O HOH L 446 2.16 REMARK 500 O GLY L 16 O HOH L 470 2.16 REMARK 500 ND2 ASN G 392 C2 NAG G 892 2.17 REMARK 500 NE ARG G 273 O HOH G 600 2.17 REMARK 500 O HOH H 279 O HOH H 280 2.18 REMARK 500 O HOH G 622 O HOH G 625 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O4 SO4 G 1001 O3 GOL G 1005 3554 2.09 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 CYS G 205 60.09 -154.52 REMARK 500 ASP G 211 109.59 -163.69 REMARK 500 GLN G 258 -56.70 67.14 REMARK 500 GLU G 268 -97.38 -109.68 REMARK 500 ASN G 276 99.17 -164.79 REMARK 500 ASN G 355 18.79 51.89 REMARK 500 PHE G 391 71.28 -111.37 REMARK 500 ASN G 462 42.86 -104.04 REMARK 500 THR H 24 -167.47 -160.94 REMARK 500 THR L 51 -52.11 75.33 REMARK 500 ALA L 84 -169.08 -171.83 REMARK 500 LEU L 91 -131.36 51.27 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 239 DISTANCE = 5.54 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 734 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 741 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 762 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 776 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 789 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 795 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 834 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 886 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 892 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 948 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 G 1000 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 G 1001 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 G 1002 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL G 1005 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL G 1006 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL G 1007 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL G 1008 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1013 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1014 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1015 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1016 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1017 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1019 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1022 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1027 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL G 1028 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BU3 G 1030 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL H 1010 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL H 1023 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL H 1026 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS H 1040 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 1003 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 1004 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 1011 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 1012 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 1018 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 1020 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 1024 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3NGB RELATED DB: PDB REMARK 900 ANTIBODY VRC01 ISOLATED FROM ANOTHER DONOR