REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.6.4_486) 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) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.07 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.360 REMARK 3 COMPLETENESS FOR RANGE (%) : 91.6 REMARK 3 NUMBER OF REFLECTIONS : 57126 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.176 REMARK 3 R VALUE (WORKING SET) : 0.174 REMARK 3 FREE R VALUE : 0.212 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.040 REMARK 3 FREE R VALUE TEST SET COUNT : 2878 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 29.0744 - 5.2508 0.97 2809 157 0.1812 0.1840 REMARK 3 2 5.2508 - 4.1717 0.98 2801 148 0.1397 0.1676 REMARK 3 3 4.1717 - 3.6455 0.99 2843 135 0.1539 0.1836 REMARK 3 4 3.6455 - 3.3127 0.99 2764 152 0.1622 0.1984 REMARK 3 5 3.3127 - 3.0755 0.99 2794 147 0.1648 0.1899 REMARK 3 6 3.0755 - 2.8944 0.98 2780 146 0.1728 0.2207 REMARK 3 7 2.8944 - 2.7495 0.98 2727 165 0.1744 0.2388 REMARK 3 8 2.7495 - 2.6299 0.98 2804 138 0.1793 0.2373 REMARK 3 9 2.6299 - 2.5288 0.98 2756 126 0.1780 0.2253 REMARK 3 10 2.5288 - 2.4415 0.98 2764 152 0.1828 0.2089 REMARK 3 11 2.4415 - 2.3652 0.98 2760 148 0.1790 0.2297 REMARK 3 12 2.3652 - 2.2977 0.98 2742 149 0.1818 0.2480 REMARK 3 13 2.2977 - 2.2372 0.97 2713 151 0.1938 0.2604 REMARK 3 14 2.2372 - 2.1826 0.97 2731 137 0.1895 0.2562 REMARK 3 15 2.1826 - 2.1330 0.97 2759 141 0.1988 0.2677 REMARK 3 16 2.1330 - 2.0876 0.97 2700 148 0.1999 0.2284 REMARK 3 17 2.0876 - 2.0459 0.96 2717 142 0.2286 0.2941 REMARK 3 18 2.0459 - 2.0073 0.80 2262 107 0.2102 0.2814 REMARK 3 19 2.0073 - 1.9715 0.68 1912 117 0.2287 0.2720 REMARK 3 20 1.9715 - 1.9380 0.61 1689 101 0.2386 0.2732 REMARK 3 21 1.9380 - 1.9000 0.51 1421 71 0.2783 0.3368 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 : 0.34 REMARK 3 B_SOL : 44.10 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.230 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.650 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) : -15.88930 REMARK 3 B22 (A**2) : 24.98690 REMARK 3 B33 (A**2) : -9.09750 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 4.36760 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 : 0.008 5848 REMARK 3 ANGLE : 1.186 7952 REMARK 3 CHIRALITY : 0.086 882 REMARK 3 PLANARITY : 0.005 1021 REMARK 3 DIHEDRAL : 15.248 2077 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 5 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain L and resid 1:110 or chain S and resid REMARK 3 ORIGIN FOR THE GROUP (A): 32.8163 -0.1543 -1.7781 REMARK 3 T TENSOR REMARK 3 T11: 0.2381 T22: 0.2952 REMARK 3 T33: 0.2582 T12: 0.0199 REMARK 3 T13: 0.0003 T23: -0.0015 REMARK 3 L TENSOR REMARK 3 L11: 0.2129 L22: 0.1133 REMARK 3 L33: 0.2726 L12: 0.0365 REMARK 3 L13: -0.1171 L23: 0.0688 REMARK 3 S TENSOR REMARK 3 S11: 0.0141 S12: 0.1399 S13: 0.0474 REMARK 3 S21: 0.0146 S22: 0.0230 S23: 0.0165 REMARK 3 S31: -0.0238 S32: 0.1498 S33: -0.0000 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain L and resid 111:214 or chain S and REMARK 3 ORIGIN FOR THE GROUP (A): 39.0835 -22.9712 -29.5177 REMARK 3 T TENSOR REMARK 3 T11: 0.2893 T22: 0.3618 REMARK 3 T33: 0.3011 T12: 0.0270 REMARK 3 T13: 0.0268 T23: -0.0255 REMARK 3 L TENSOR REMARK 3 L11: 0.2405 L22: 0.1906 REMARK 3 L33: 0.1318 L12: -0.0263 REMARK 3 L13: -0.1673 L23: 0.1258 REMARK 3 S TENSOR REMARK 3 S11: -0.0477 S12: -0.0157 S13: 0.0243 REMARK 3 S21: 0.0271 S22: -0.1164 S23: 0.0002 REMARK 3 S31: 0.0498 S32: -0.0918 S33: 0.0000 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain H and resid 1:114 or chain S and resid REMARK 3 ORIGIN FOR THE GROUP (A): 11.7527 -8.0212 -1.6913 REMARK 3 T TENSOR REMARK 3 T11: 0.2272 T22: 0.2770 REMARK 3 T33: 0.2386 T12: 0.0075 REMARK 3 T13: 0.0036 T23: -0.0181 REMARK 3 L TENSOR REMARK 3 L11: 0.4392 L22: 0.1789 REMARK 3 L33: 0.0830 L12: -0.1089 REMARK 3 L13: -0.0354 L23: 0.0978 REMARK 3 S TENSOR REMARK 3 S11: -0.0228 S12: 0.1857 S13: -0.0223 REMARK 3 S21: 0.0147 S22: 0.0285 S23: -0.0025 REMARK 3 S31: -0.0195 S32: -0.0094 S33: -0.0001 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain H and resid 115:218 or chain S and REMARK 3 ORIGIN FOR THE GROUP (A): 29.6155 -30.3204 -18.4573 REMARK 3 T TENSOR REMARK 3 T11: 0.3665 T22: 0.5024 REMARK 3 T33: 0.3695 T12: 0.0220 REMARK 3 T13: 0.0550 T23: 0.0688 REMARK 3 L TENSOR REMARK 3 L11: 0.0816 L22: 0.1442 REMARK 3 L33: 0.1557 L12: 0.0343 REMARK 3 L13: 0.0843 L23: 0.1885 REMARK 3 S TENSOR REMARK 3 S11: -0.0185 S12: -0.2040 S13: -0.2432 REMARK 3 S21: 0.0847 S22: -0.1534 S23: 0.0525 REMARK 3 S31: 0.2194 S32: 0.0297 S33: 0.0001 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain B or chain S and resid 1:181 REMARK 3 ORIGIN FOR THE GROUP (A): 9.7914 15.0357 26.9572 REMARK 3 T TENSOR REMARK 3 T11: 0.2085 T22: 0.1645 REMARK 3 T33: 0.2033 T12: -0.0175 REMARK 3 T13: -0.0079 T23: 0.0036 REMARK 3 L TENSOR REMARK 3 L11: 0.6960 L22: 0.5295 REMARK 3 L33: 0.7068 L12: 0.1980 REMARK 3 L13: -0.3647 L23: 0.0225 REMARK 3 S TENSOR REMARK 3 S11: 0.0547 S12: -0.0179 S13: 0.0273 REMARK 3 S21: 0.0123 S22: -0.0313 S23: 0.0240 REMARK 3 S31: -0.0257 S32: 0.0791 S33: 0.0000 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 3SOB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JUL-11. REMARK 100 THE RCSB ID CODE IS RCSB066449. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 11-DEC-09 REMARK 200 TEMPERATURE (KELVIN) : 93 REMARK 200 PH : 8 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL7-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.979464 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 57170 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 91.9 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) : 1.90 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.97 REMARK 200 COMPLETENESS FOR SHELL (%) : 57.9 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 (%): 46.42 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M NACL, 0.1 M TRIS PH 8, 25% (W/V) REMARK 280 PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y,-Z REMARK 290 3555 X+1/2,Y+1/2,Z 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 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 83.51850 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 41.68150 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 83.51850 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 41.68150 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: L, B, 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 L -22 REMARK 465 LYS L -21 REMARK 465 LYS L -20 REMARK 465 ASN L -19 REMARK 465 ILE L -18 REMARK 465 ALA L -17 REMARK 465 PHE L -16 REMARK 465 LEU L -15 REMARK 465 LEU L -14 REMARK 465 ALA L -13 REMARK 465 SER L -12 REMARK 465 MET L -11 REMARK 465 PHE L -10 REMARK 465 VAL L -9 REMARK 465 PHE L -8 REMARK 465 SER L -7 REMARK 465 ILE L -6 REMARK 465 ALA L -5 REMARK 465 THR L -4 REMARK 465 ASN L -3 REMARK 465 ALA L -2 REMARK 465 TYR L -1 REMARK 465 ALA L 0 REMARK 465 CYS L 214 REMARK 465 ASP B 325 REMARK 465 GLY B 326 REMARK 465 ALA B 327 REMARK 465 THR B 328 REMARK 465 GLU B 329 REMARK 465 LEU B 330 REMARK 465 LEU B 331 REMARK 465 LEU B 332 REMARK 465 LEU B 333 REMARK 465 ALA B 334 REMARK 465 ARG B 335 REMARK 465 MET H -22 REMARK 465 LYS H -21 REMARK 465 LYS H -20 REMARK 465 ASN H -19 REMARK 465 ILE H -18 REMARK 465 ALA H -17 REMARK 465 PHE H -16 REMARK 465 LEU H -15 REMARK 465 LEU H -14 REMARK 465 ALA H -13 REMARK 465 SER H -12 REMARK 465 MET H -11 REMARK 465 PHE H -10 REMARK 465 VAL H -9 REMARK 465 PHE H -8 REMARK 465 SER H -7 REMARK 465 ILE H -6 REMARK 465 ALA H -5 REMARK 465 THR H -4 REMARK 465 ASN H -3 REMARK 465 ALA H -2 REMARK 465 TYR H -1 REMARK 465 ALA H 0 REMARK 465 SER H 127 REMARK 465 SER H 128 REMARK 465 LYS H 129 REMARK 465 SER H 130 REMARK 465 THR H 131 REMARK 465 SER H 215 REMARK 465 CYS H 216 REMARK 465 ASP H 217 REMARK 465 LYS H 218 REMARK 465 THR H 219 REMARK 465 HIS H 220 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 SER L 30 -123.16 59.96 REMARK 500 ALA L 51 -39.06 74.14 REMARK 500 LYS L 169 -62.51 -91.54 REMARK 500 ASN B 27 30.14 -148.20 REMARK 500 ARG B 28 -65.10 68.50 REMARK 500 ASN B 38 48.83 -152.07 REMARK 500 ASP B 52 57.56 -150.52 REMARK 500 ASN B 81 23.13 49.81 REMARK 500 LEU B 95 -52.39 -132.85 REMARK 500 GLU B 107 66.11 62.86 REMARK 500 ASP B 138 -72.22 -120.55 REMARK 500 ARG B 141 -96.06 -136.12 REMARK 500 ASP B 146 78.95 -119.41 REMARK 500 ASN B 178 20.88 -149.25 REMARK 500 TYR B 182 -67.40 -147.09 REMARK 500 PRO B 184 94.96 -65.96 REMARK 500 ASN B 204 47.05 70.71 REMARK 500 HIS B 226 65.86 -156.44 REMARK 500 GLU B 234 -126.43 55.20 REMARK 500 SER B 267 79.09 -160.06 REMARK 500 MET B 269 -126.99 -126.22 REMARK 500 HIS B 295 -96.97 -121.79 REMARK 500 LYS B 321 -30.79 -132.57 REMARK 500 ASP H 144 65.65 63.99 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 265 DISTANCE = 5.50 ANGSTROMS REMARK 525 HOH H 486 DISTANCE = 5.48 ANGSTROMS REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA B 1 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN B 117 OD1 REMARK 620 2 ASP B 138 O 83.8 REMARK 620 3 SER B 114 O 80.7 96.3 REMARK 620 4 HOH B 506 O 130.0 146.0 93.5 REMARK 620 5 HOH B 467 O 100.8 85.8 177.5 84.0 REMARK 620 N 1 2 3 4 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 1