REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : BUSTER 2.11.2 REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER, REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN, REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.12 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.6 REMARK 3 NUMBER OF REFLECTIONS : 46431 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.180 REMARK 3 R VALUE (WORKING SET) : 0.179 REMARK 3 FREE R VALUE : 0.219 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.030 REMARK 3 FREE R VALUE TEST SET COUNT : 944 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 1.95 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.58 REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 2878 REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2227 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 2817 REMARK 3 BIN R VALUE (WORKING SET) : 0.2232 REMARK 3 BIN FREE R VALUE : 0.2014 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 2.12 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 61 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 4068 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 378 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 31.39 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 49.01 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -5.08780 REMARK 3 B22 (A**2) : -1.40820 REMARK 3 B33 (A**2) : 6.49610 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 4.52210 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.29 REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : 0.14 REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 0.13 REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : 0.14 REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : 0.13 REMARK 3 REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797 REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.958 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.933 REMARK 3 REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15 REMARK 3 TERM COUNT WEIGHT FUNCTION. REMARK 3 BOND LENGTHS : 4180 ; 2.000 ; HARMONIC REMARK 3 BOND ANGLES : 5687 ; 2.000 ; HARMONIC REMARK 3 TORSION ANGLES : 1423 ; 2.000 ; SINUSOIDAL REMARK 3 TRIGONAL CARBON PLANES : 94 ; 2.000 ; HARMONIC REMARK 3 GENERAL PLANES : 608 ; 5.000 ; HARMONIC REMARK 3 ISOTROPIC THERMAL FACTORS : 4180 ; 20.000 ; HARMONIC REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL REMARK 3 CHIRAL IMPROPER TORSION : 565 ; 5.000 ; SEMIHARMONIC REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL REMARK 3 IDEAL-DIST CONTACT TERM : 5126 ; 4.000 ; SEMIHARMONIC REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.010 REMARK 3 BOND ANGLES (DEGREES) : 1.17 REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.81 REMARK 3 OTHER TORSION ANGLES (DEGREES) : 18.61 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 9 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: {H|1 - 119} REMARK 3 ORIGIN FOR THE GROUP (A): 18.4849 19.9181 -28.1736 REMARK 3 T TENSOR REMARK 3 T11: -0.0225 T22: 0.0050 REMARK 3 T33: -0.0812 T12: 0.1421 REMARK 3 T13: -0.0508 T23: -0.1027 REMARK 3 L TENSOR REMARK 3 L11: 1.1929 L22: 0.7195 REMARK 3 L33: 3.8050 L12: -0.0851 REMARK 3 L13: -0.8624 L23: 0.7670 REMARK 3 S TENSOR REMARK 3 S11: 0.0525 S12: -0.2144 S13: 0.1019 REMARK 3 S21: 0.2575 S22: 0.2406 S23: -0.2203 REMARK 3 S31: 0.2653 S32: 0.5046 S33: -0.2931 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: {H|120 - 214} REMARK 3 ORIGIN FOR THE GROUP (A): -4.5574 27.4737 -48.5464 REMARK 3 T TENSOR REMARK 3 T11: -0.0612 T22: -0.0774 REMARK 3 T33: -0.0082 T12: 0.0364 REMARK 3 T13: 0.0303 T23: -0.0203 REMARK 3 L TENSOR REMARK 3 L11: 2.6285 L22: 2.6591 REMARK 3 L33: 1.6342 L12: 0.4671 REMARK 3 L13: 0.5151 L23: 0.3806 REMARK 3 S TENSOR REMARK 3 S11: -0.0234 S12: -0.0084 S13: 0.1154 REMARK 3 S21: 0.0812 S22: -0.0308 S23: 0.2879 REMARK 3 S31: -0.0018 S32: -0.0448 S33: 0.0542 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: {L|1 - 107} REMARK 3 ORIGIN FOR THE GROUP (A): 0.9930 13.8838 -16.0603 REMARK 3 T TENSOR REMARK 3 T11: 0.2736 T22: -0.1092 REMARK 3 T33: -0.2098 T12: -0.0833 REMARK 3 T13: -0.0275 T23: 0.0247 REMARK 3 L TENSOR REMARK 3 L11: 2.2678 L22: 0.7223 REMARK 3 L33: 3.1977 L12: -0.3714 REMARK 3 L13: 0.3599 L23: 0.1247 REMARK 3 S TENSOR REMARK 3 S11: 0.1465 S12: -0.2169 S13: -0.1006 REMARK 3 S21: 0.3222 S22: -0.0046 S23: 0.0997 REMARK 3 S31: 0.6643 S32: -0.4176 S33: -0.1419 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: {L|108 - 214} REMARK 3 ORIGIN FOR THE GROUP (A): -13.3674 15.2233 -51.2911 REMARK 3 T TENSOR REMARK 3 T11: -0.0807 T22: -0.0688 REMARK 3 T33: -0.0497 T12: 0.0141 REMARK 3 T13: 0.0123 T23: -0.0054 REMARK 3 L TENSOR REMARK 3 L11: 1.5938 L22: 1.6004 REMARK 3 L33: 2.8755 L12: 0.7494 REMARK 3 L13: 0.4168 L23: 1.2901 REMARK 3 S TENSOR REMARK 3 S11: 0.0655 S12: -0.0800 S13: 0.0182 REMARK 3 S21: 0.0868 S22: -0.0983 S23: 0.1493 REMARK 3 S31: 0.0790 S32: -0.2753 S33: 0.0328 REMARK 3 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: {Z|8 - 35} REMARK 3 ORIGIN FOR THE GROUP (A): 26.6040 21.6264 1.3207 REMARK 3 T TENSOR REMARK 3 T11: -0.0852 T22: 0.2993 REMARK 3 T33: -0.3691 T12: 0.1881 REMARK 3 T13: -0.0813 T23: -0.1039 REMARK 3 L TENSOR REMARK 3 L11: 4.2339 L22: 2.3224 REMARK 3 L33: 8.1641 L12: -0.9193 REMARK 3 L13: 2.2021 L23: -1.7145 REMARK 3 S TENSOR REMARK 3 S11: 0.0687 S12: -0.3416 S13: -0.1313 REMARK 3 S21: 0.0976 S22: 0.1852 S23: -0.3570 REMARK 3 S31: 0.0031 S32: 0.4512 S33: -0.2540 REMARK 3 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: {Z|36 - 43} REMARK 3 ORIGIN FOR THE GROUP (A): 17.6920 29.4926 11.5563 REMARK 3 T TENSOR REMARK 3 T11: 0.2913 T22: 0.2621 REMARK 3 T33: -0.3012 T12: -0.1085 REMARK 3 T13: 0.0078 T23: -0.1722 REMARK 3 L TENSOR REMARK 3 L11: -0.9647 L22: 0.2661 REMARK 3 L33: 2.1476 L12: 2.0901 REMARK 3 L13: 1.3626 L23: 0.7576 REMARK 3 S TENSOR REMARK 3 S11: -0.0106 S12: -0.0439 S13: -0.0035 REMARK 3 S21: 0.0078 S22: 0.0260 S23: -0.0126 REMARK 3 S31: 0.0324 S32: -0.0061 S33: -0.0154 REMARK 3 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: {Z|44 - 75} REMARK 3 ORIGIN FOR THE GROUP (A): 16.0619 22.3143 -0.2564 REMARK 3 T TENSOR REMARK 3 T11: 0.0145 T22: 0.1356 REMARK 3 T33: -0.3494 T12: 0.1881 REMARK 3 T13: -0.0651 T23: -0.1039 REMARK 3 L TENSOR REMARK 3 L11: 0.0818 L22: 1.2733 REMARK 3 L33: 8.2337 L12: -1.0266 REMARK 3 L13: -1.3292 L23: 0.0260 REMARK 3 S TENSOR REMARK 3 S11: 0.0133 S12: -0.3277 S13: -0.0610 REMARK 3 S21: 0.6073 S22: 0.3431 S23: -0.1415 REMARK 3 S31: 0.4954 S32: 0.4719 S33: -0.3564 REMARK 3 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: {Z|76 - 88} REMARK 3 ORIGIN FOR THE GROUP (A): 12.0538 34.6652 3.2766 REMARK 3 T TENSOR REMARK 3 T11: 0.1831 T22: 0.1150 REMARK 3 T33: -0.0648 T12: 0.0215 REMARK 3 T13: -0.0096 T23: -0.1520 REMARK 3 L TENSOR REMARK 3 L11: -0.0739 L22: 0.0000 REMARK 3 L33: 1.1970 L12: 0.2914 REMARK 3 L13: -0.0445 L23: 0.8717 REMARK 3 S TENSOR REMARK 3 S11: -0.0018 S12: -0.0614 S13: 0.0485 REMARK 3 S21: 0.0629 S22: -0.0094 S23: -0.0370 REMARK 3 S31: -0.0291 S32: 0.0405 S33: 0.0113 REMARK 3 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: {Z|89 - 108} REMARK 3 ORIGIN FOR THE GROUP (A): 26.3576 25.9031 8.3891 REMARK 3 T TENSOR REMARK 3 T11: -0.0868 T22: 0.2683 REMARK 3 T33: -0.3324 T12: 0.0466 REMARK 3 T13: -0.0230 T23: -0.1447 REMARK 3 L TENSOR REMARK 3 L11: -1.4632 L22: 0.5663 REMARK 3 L33: 2.5942 L12: -2.3793 REMARK 3 L13: 2.1621 L23: 1.7689 REMARK 3 S TENSOR REMARK 3 S11: 0.0793 S12: -0.1270 S13: -0.3264 REMARK 3 S21: -0.0505 S22: 0.0037 S23: -0.0928 REMARK 3 S31: -0.0057 S32: 0.0559 S33: -0.0830 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 4I77 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-DEC-12. REMARK 100 THE RCSB ID CODE IS RCSB076390. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-DEC-11 REMARK 200 TEMPERATURE (KELVIN) : 110 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 5.0.2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : SI(111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : AREA DETECTOR 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 : 46431 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 REMARK 200 RESOLUTION RANGE LOW (A) : 29.120 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.6 REMARK 200 DATA REDUNDANCY : 3.700 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.06500 REMARK 200 FOR THE DATA SET : 18.0000 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) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : 92.1 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.51700 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 ENTRY 1FVC REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 51.90 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.56 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 15% W/V PEG1000, 0.05 M SODIUM REMARK 280 MALONATE, PH 8.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K 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 41.86100 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 32.38600 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 41.86100 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 32.38600 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 5640 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 23700 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -36.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: Z, 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 GLY Z 2 REMARK 465 PRO Z 3 REMARK 465 VAL Z 4 REMARK 465 PRO Z 5 REMARK 465 PRO Z 6 REMARK 465 SER Z 7 REMARK 465 ASN Z 23 REMARK 465 GLN Z 24 REMARK 465 LYS Z 25 REMARK 465 ALA Z 26 REMARK 465 GLU Z 109 REMARK 465 GLY Z 110 REMARK 465 ARG Z 111 REMARK 465 PHE Z 112 REMARK 465 ASN Z 113 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 THR H 15 -14.28 82.32 REMARK 500 TYR H 100 53.26 71.41 REMARK 500 THR H 191 -81.66 -83.77 REMARK 500 ALA L 51 -28.56 62.71 REMARK 500 ALA L 84 -178.55 177.47 REMARK 500 GLU L 213 118.55 57.72 REMARK 500 THR Z 40 -106.62 -138.92 REMARK 500 MET Z 43 48.89 -72.66 REMARK 500 SER Z 81 -52.74 -138.88 REMARK 500 ASP Z 87 -59.75 -142.57 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 GLU L 213 24.0 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL