REMARK 2 REMARK 2 RESOLUTION. 2.48 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.7.3_928) 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) : 2.48 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 47.27 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.970 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.7 REMARK 3 NUMBER OF REFLECTIONS : 65360 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.180 REMARK 3 R VALUE (WORKING SET) : 0.176 REMARK 3 FREE R VALUE : 0.238 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.060 REMARK 3 FREE R VALUE TEST SET COUNT : 3309 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 47.2757 - 7.1601 0.99 2623 144 0.1768 0.1885 REMARK 3 2 7.1601 - 5.6863 1.00 2631 129 0.1901 0.2314 REMARK 3 3 5.6863 - 4.9684 0.99 2652 141 0.1529 0.1936 REMARK 3 4 4.9684 - 4.5145 0.99 2612 133 0.1319 0.1891 REMARK 3 5 4.5145 - 4.1911 0.99 2629 155 0.1420 0.1968 REMARK 3 6 4.1911 - 3.9442 0.99 2615 122 0.1483 0.2307 REMARK 3 7 3.9442 - 3.7467 0.99 2609 159 0.1515 0.2020 REMARK 3 8 3.7467 - 3.5837 0.99 2564 130 0.1592 0.2142 REMARK 3 9 3.5837 - 3.4458 0.99 2657 137 0.1677 0.2216 REMARK 3 10 3.4458 - 3.3269 0.99 2642 142 0.1718 0.2408 REMARK 3 11 3.3269 - 3.2229 0.99 2582 151 0.1772 0.2529 REMARK 3 12 3.2229 - 3.1308 0.99 2632 131 0.1849 0.2649 REMARK 3 13 3.1308 - 3.0484 0.98 2568 150 0.1847 0.2457 REMARK 3 14 3.0484 - 2.9740 0.98 2608 125 0.1764 0.2510 REMARK 3 15 2.9740 - 2.9064 0.98 2615 140 0.1743 0.2765 REMARK 3 16 2.9064 - 2.8446 0.98 2585 145 0.1877 0.2464 REMARK 3 17 2.8446 - 2.7877 0.98 2609 151 0.2109 0.3023 REMARK 3 18 2.7877 - 2.7351 0.98 2546 139 0.2205 0.3002 REMARK 3 19 2.7351 - 2.6862 0.98 2650 133 0.2182 0.3133 REMARK 3 20 2.6862 - 2.6407 0.98 2547 140 0.2306 0.3090 REMARK 3 21 2.6407 - 2.5981 0.98 2597 143 0.2426 0.3343 REMARK 3 22 2.5981 - 2.5582 0.97 2637 123 0.2789 0.3565 REMARK 3 23 2.5582 - 2.5205 0.96 2509 123 0.2780 0.3515 REMARK 3 24 2.5205 - 2.4850 0.79 2132 123 0.2894 0.3616 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 : 0.73 REMARK 3 K_SOL : 0.40 REMARK 3 B_SOL : 46.67 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.390 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.800 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) : -0.44880 REMARK 3 B22 (A**2) : 0.93910 REMARK 3 B33 (A**2) : -0.49030 REMARK 3 B12 (A**2) : 0.36370 REMARK 3 B13 (A**2) : 0.39030 REMARK 3 B23 (A**2) : 0.74900 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 13289 REMARK 3 ANGLE : 1.255 18120 REMARK 3 CHIRALITY : 0.082 2065 REMARK 3 PLANARITY : 0.006 2324 REMARK 3 DIHEDRAL : 16.253 4696 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 4D9L COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JAN-12. REMARK 100 THE RCSB ID CODE IS RCSB070054. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 11-APR-11 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 23-ID-D REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.03330 REMARK 200 MONOCHROMATOR : MIRRORS 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 : 65386 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.485 REMARK 200 RESOLUTION RANGE LOW (A) : 47.267 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.4 REMARK 200 DATA REDUNDANCY : 3.800 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.12200 REMARK 200 FOR THE DATA SET : 12.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.48 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.54 REMARK 200 COMPLETENESS FOR SHELL (%) : 95.2 REMARK 200 DATA REDUNDANCY IN SHELL : 2.70 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.60800 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: MOLREP REMARK 200 STARTING MODEL: PDB ENTRY 2G75 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 53.47 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.64 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 18% POLYETHYLENE GLYCOL 8000 AND 0.1 M REMARK 280 TRIS PH 8.5 , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 296K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,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 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3270 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19310 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3120 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19610 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, I 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 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3490 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19350 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: N, J 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 350 REMARK 350 BIOMOLECULE: 4 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3250 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19170 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: O, K 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 GLU L 210 REMARK 465 SER H 215 REMARK 465 LYS I 129 REMARK 465 SER I 130 REMARK 465 THR I 131 REMARK 465 SER I 132 REMARK 465 SER I 215 REMARK 465 SER K 128 REMARK 465 LYS K 129 REMARK 465 SER K 130 REMARK 465 THR K 131 REMARK 465 SER K 132 REMARK 465 SER K 215 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 O HOH I 375 O HOH I 377 1.84 REMARK 500 O HOH N 336 O HOH N 369 1.88 REMARK 500 O HOH L 329 O HOH L 352 1.91 REMARK 500 O HOH I 381 O HOH N 358 1.92 REMARK 500 O SER O 93 O HOH O 320 1.93 REMARK 500 O HOH J 370 O HOH J 406 1.94 REMARK 500 O HOH L 332 O HOH L 334 1.95 REMARK 500 O HOH N 333 O HOH N 352 1.96 REMARK 500 OH TYR O 96 O HOH O 308 1.97 REMARK 500 OH TYR I 32 O HOH I 378 1.98 REMARK 500 O HOH K 352 O HOH K 354 2.00 REMARK 500 O HOH M 313 O HOH M 319 2.01 REMARK 500 O HOH K 318 O HOH K 319 2.01 REMARK 500 O HOH M 324 O HOH M 332 2.02 REMARK 500 O HOH M 338 O HOH I 339 2.03 REMARK 500 O HOH I 314 O HOH I 319 2.03 REMARK 500 O HOH N 393 O HOH J 403 2.06 REMARK 500 O PRO N 109 O HOH N 322 2.06 REMARK 500 O HOH K 334 O HOH K 340 2.07 REMARK 500 O HOH O 317 O HOH O 341 2.08 REMARK 500 O ASP N 60 O HOH N 380 2.09 REMARK 500 OD2 ASP O 32 O HOH O 342 2.11 REMARK 500 O PRO L 109 O HOH L 319 2.12 REMARK 500 O HOH K 322 O HOH K 335 2.12 REMARK 500 N ALA L 157 O HOH L 368 2.14 REMARK 500 O HOH N 390 O HOH N 397 2.14 REMARK 500 O PRO O 119 O HOH O 331 2.14 REMARK 500 O PRO N 119 O HOH N 326 2.15 REMARK 500 NE2 GLN I 43 O HOH I 361 2.15 REMARK 500 O THR H 31 O HOH H 370 2.17 REMARK 500 OG SER M 95A O HOH M 308 2.17 REMARK 500 O HOH L 323 O HOH L 345 2.17 REMARK 500 OG SER M 2 O HOH M 314 2.17 REMARK 500 O HOH J 328 O HOH J 346 2.18 REMARK 500 O HOH O 359 O HOH O 360 2.18 REMARK 500 O HOH N 352 O HOH N 364 2.18 REMARK 500 O HOH O 306 O HOH O 314 2.18 REMARK 500 OE2 GLU O 183 O HOH O 339 2.19 REMARK 500 OG SER J 21 O HOH J 340 2.19 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 O HOH L 370 O HOH O 358 1466 1.92 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 ASN L 27B -80.39 -129.67 REMARK 500 ASN L 51 -38.68 68.79 REMARK 500 SER L 52 -4.26 -145.87 REMARK 500 LEU L 78 133.44 -35.88 REMARK 500 SER L 90 -158.37 -162.93 REMARK 500 SER L 168 32.73 -78.58 REMARK 500 ASN L 169 17.00 -146.96 REMARK 500 SER L 187 -73.58 -56.00 REMARK 500 SER H 127 -177.13 -171.55 REMARK 500 SER M 2 76.23 -67.69 REMARK 500 ASN M 27B -86.94 -137.21 REMARK 500 ASN M 51 -42.61 68.56 REMARK 500 SER M 52 10.98 -151.73 REMARK 500 SER M 90 -158.53 -156.32 REMARK 500 ASP M 151 -61.14 57.42 REMARK 500 SER M 152 0.45 -174.50 REMARK 500 SER M 187 -75.96 -75.29 REMARK 500 HIS M 188 149.42 -39.42 REMARK 500 PRO M 208 38.69 -62.00 REMARK 500 THR I 31 32.92 -89.25 REMARK 500 PHE I 63 73.64 -119.27 REMARK 500 ASN I 155 43.38 37.70 REMARK 500 ASN N 27B -91.67 -138.73 REMARK 500 ASP N 32 150.88 -44.71 REMARK 500 ASN N 51 -46.05 70.49 REMARK 500 SER N 90 -157.00 -148.90 REMARK 500 SER J 188 24.60 81.08 REMARK 500 LEU J 189 -38.83 -151.73 REMARK 500 THR J 191 -44.31 -134.81 REMARK 500 ASN O 27B -94.41 -124.57 REMARK 500 ASN O 51 -41.03 72.17 REMARK 500 SER O 52 -2.31 -150.60 REMARK 500 SER O 90 -161.99 -160.91 REMARK 500 ALA O 143 110.14 -162.73 REMARK 500 ASP O 151 -25.44 61.84 REMARK 500 SER O 152 -73.34 -173.55 REMARK 500 PRO O 164 137.40 -32.44 REMARK 500 GLN O 167 -165.05 -100.25 REMARK 500 LEU O 180 -166.65 -101.92 REMARK 500 PRO O 208 34.32 -58.50 REMARK 500 THR O 209 79.93 -153.66 REMARK 500 SER K 16 -167.41 -76.46 REMARK 500 SER K 113 50.53 -118.33 REMARK 500 PRO K 147 -159.00 -95.72 REMARK 500 SER K 173 -20.76 -160.34 REMARK 500 SER K 186 29.72 -74.32 REMARK 500 LEU K 189 -36.39 -141.40 REMARK 500 THR K 191 -71.58 -115.15 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 ILE L 27C 24.3 L L OUTSIDE RANGE REMARK 500 SER J 187 22.2 L L OUTSIDE RANGE 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 I 363 DISTANCE = 5.17 ANGSTROMS