Browse entries in the PDBbind-CN Database
HEADER GENE REGULATION 25-OCT-05 2ES2 TITLE CRYSTAL STRUCTURE ANALYSIS OF THE BACILLUS SUBTILIS COLD SHOCK PROTEIN TITLE 2 BS-CSPB IN COMPLEX WITH HEXATHYMIDINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*TP*TP*TP*TP*TP*T)-3'; COMPND 3 CHAIN: B; COMPND 4 SYNONYM: HEXATHYMIDINE; COMPND 5 ENGINEERED: YES; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: COLD SHOCK PROTEIN CSPB; COMPND 8 CHAIN: A; COMPND 9 SYNONYM: MAJOR COLD SHOCK PROTEIN; COMPND 10 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: DNA SYNTHESIS; SOURCE 4 MOL_ID: 2; SOURCE 5 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 6 ORGANISM_TAXID: 1423; SOURCE 7 GENE: CSPB, CSPA; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) KEYWDS BETA BARREL, PROTEIN-DNA COMPLEX, SINGLE-STRANDED DNA, GENE KEYWDS 2 REGULATION EXPDTA X-RAY DIFFRACTION AUTHOR K.E.A.MAX,M.BIENERT,U.HEINEMANN REVDAT 3 13-JUL-11 2ES2 1 VERSN REVDAT 2 24-FEB-09 2ES2 1 VERSN REVDAT 1 05-SEP-06 2ES2 0 JRNL AUTH K.E.MAX,M.ZEEB,R.BIENERT,J.BALBACH,U.HEINEMANN JRNL TITL T-RICH DNA SINGLE STRANDS BIND TO A PREFORMED SITE ON THE JRNL TITL 2 BACTERIAL COLD SHOCK PROTEIN BS-CSPB. JRNL REF J.MOL.BIOL. V. 360 702 2006 JRNL REFN ISSN 0022-2836 JRNL PMID 16780871 JRNL DOI 10.1016/J.JMB.2006.05.044 REMARK 2 REMARK 2 RESOLUTION. 1.78 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0001 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.78 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 99.0 REMARK 3 NUMBER OF REFLECTIONS : 9861 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) : 0.190 REMARK 3 R VALUE (WORKING SET) : 0.189 REMARK 3 FREE R VALUE : 0.223 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.800 REMARK 3 FREE R VALUE TEST SET COUNT : 473 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 15 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.78 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.84 REMARK 3 REFLECTION IN BIN (WORKING SET) : 876 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : 0.2720 REMARK 3 BIN FREE R VALUE SET COUNT : 53 REMARK 3 BIN FREE R VALUE : 0.3140 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 511 REMARK 3 NUCLEIC ACID ATOMS : 101 REMARK 3 HETEROGEN ATOMS : 2 REMARK 3 SOLVENT ATOMS : 63 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : 37.15 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 37.56 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -1.72000 REMARK 3 B22 (A**2) : 4.58000 REMARK 3 B33 (A**2) : -2.86000 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 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.111 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.110 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.103 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.502 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.966 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.954 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 651 ; 0.015 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 520 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 903 ; 1.894 ; 2.142 REMARK 3 BOND ANGLES OTHERS (DEGREES): 1226 ; 1.083 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 66 ; 5.562 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 29 ;36.141 ;26.207 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 87 ;14.412 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 1 ;18.103 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 99 ; 0.107 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 663 ; 0.008 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 116 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 110 ; 0.227 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 495 ; 0.177 ; 0.200 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): 391 ; 0.095 ; 0.200 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 47 ; 0.187 ; 0.200 REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): 4 ; 0.207 ; 0.200 REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 10 ; 0.244 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): 20 ; 0.255 ; 0.200 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 7 ; 0.160 ; 0.200 REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 334 ; 1.846 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 144 ; 0.563 ; 2.000 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 521 ; 2.642 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 378 ; 4.065 ; 4.500 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 381 ; 4.719 ; 6.000 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 3 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1 A 67 REMARK 3 ORIGIN FOR THE GROUP (A): 7.8870 6.9710 9.3610 REMARK 3 T TENSOR REMARK 3 T11: -0.0960 T22: -0.2167 REMARK 3 T33: -0.0354 T12: -0.0040 REMARK 3 T13: -0.0031 T23: -0.0191 REMARK 3 L TENSOR REMARK 3 L11: 3.4995 L22: 2.5711 REMARK 3 L33: 7.3605 L12: 0.5937 REMARK 3 L13: -0.6011 L23: 0.0791 REMARK 3 S TENSOR REMARK 3 S11: 0.1117 S12: -0.3423 S13: 0.3657 REMARK 3 S21: 0.0477 S22: 0.0150 S23: -0.0403 REMARK 3 S31: -0.2336 S32: 0.4825 S33: -0.1266 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 2 B 5 REMARK 3 ORIGIN FOR THE GROUP (A): -0.2990 9.5950 0.9860 REMARK 3 T TENSOR REMARK 3 T11: -0.0278 T22: -0.1462 REMARK 3 T33: 0.0250 T12: 0.0806 REMARK 3 T13: -0.0102 T23: 0.0702 REMARK 3 L TENSOR REMARK 3 L11: 5.7388 L22: 14.7720 REMARK 3 L33: 11.0452 L12: -6.6914 REMARK 3 L13: 5.9815 L23: -1.1838 REMARK 3 S TENSOR REMARK 3 S11: 0.1367 S12: 0.3780 S13: 0.2982 REMARK 3 S21: -0.6877 S22: -0.3882 S23: -0.0255 REMARK 3 S31: -0.5651 S32: -0.1241 S33: 0.2515 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 6 B 6 REMARK 3 ORIGIN FOR THE GROUP (A): -9.5080 12.8790 1.4040 REMARK 3 T TENSOR REMARK 3 T11: -0.0178 T22: 0.1187 REMARK 3 T33: 0.2339 T12: 0.1532 REMARK 3 T13: 0.0067 T23: 0.0479 REMARK 3 L TENSOR REMARK 3 L11: 3.4474 L22: 5.0586 REMARK 3 L33: 10.1263 L12: 4.1225 REMARK 3 L13: -1.0580 L23: -2.3886 REMARK 3 S TENSOR REMARK 3 S11: -0.1934 S12: -0.0395 S13: -1.2276 REMARK 3 S21: 0.0107 S22: 0.4756 S23: 1.5484 REMARK 3 S31: 0.3294 S32: -2.0192 S33: -0.2822 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2ES2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-NOV-05. REMARK 100 THE RCSB ID CODE IS RCSB035022. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 27-OCT-03 REMARK 200 TEMPERATURE (KELVIN) : 110 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : BESSY REMARK 200 BEAMLINE : 14.1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.91840 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL MONOCHROMATOR, SI REMARK 200 -111 CRYSTAL REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 9870 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.780 REMARK 200 RESOLUTION RANGE LOW (A) : 19.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.5 REMARK 200 DATA REDUNDANCY : 5.600 REMARK 200 R MERGE (I) : 0.06500 REMARK 200 R SYM (I) : 0.05900 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 12.6300 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.78 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.00 REMARK 200 COMPLETENESS FOR SHELL (%) : 96.3 REMARK 200 DATA REDUNDANCY IN SHELL : 5.50 REMARK 200 R MERGE FOR SHELL (I) : 0.42600 REMARK 200 R SYM FOR SHELL (I) : 0.38500 REMARK 200 <I/SIGMA(I)> FOR SHELL : 3.450 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: AMORE REMARK 200 STARTING MODEL: PDB-ENTRY 1CSP REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 56.59 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.83 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M CALCIUM ACETATE 18% (W/V) PEG REMARK 280 8000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -X,Y,-Z+1/2 REMARK 290 4555 X,-Y,-Z REMARK 290 5555 X+1/2,Y+1/2,Z REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 8555 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 38.47000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 38.47000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 24.51500 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 26.58500 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 24.51500 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 26.58500 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 38.47000 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 24.51500 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 26.58500 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 38.47000 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 24.51500 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 26.58500 REMARK 290 SMTRY3 8 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 300 REMARK: IN SOLUTION ONE TO ONE COMPLEXES OF CSPB.DT6 ARE USUALLY REMARK 300 OBSERVED, THEREFORE THE CONTENT OF THE ASYMMETRIC UNIT IS EXPECTED REMARK 300 TO BE THE BIOLOGICALLY RELEVANT UNIT. 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, A 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 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 DT B 1 O5' C5' C4' O4' C3' C2' C1' REMARK 470 DT B 1 N1 C2 O2 N3 C4 O4 C5 REMARK 470 DT B 1 C7 C6 REMARK 470 LYS A 5 CD CE NZ REMARK 470 GLU A 21 CG CD OE1 OE2 REMARK 470 GLU A 36 CD OE1 OE2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 DT B 1 O3' DT B 2 P -0.129 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (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,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 DT B 4 O4' - C4' - C3' ANGL. DEV. = -3.1 DEGREES REMARK 500 DT B 4 C3' - C2' - C1' ANGL. DEV. = -5.0 DEGREES REMARK 500 DT B 5 O4' - C1' - C2' ANGL. DEV. = 3.4 DEGREES REMARK 500 DT B 5 O4' - C1' - N1 ANGL. DEV. = -5.1 DEGREES REMARK 500 DT B 6 O5' - P - OP2 ANGL. DEV. = -6.3 DEGREES REMARK 500 DT B 6 O5' - C5' - C4' ANGL. DEV. = -5.0 DEGREES REMARK 500 ASP A 24 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 A 100 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 GLU A 3 OE1 REMARK 620 2 MET A 1 O 99.7 REMARK 620 3 GLU A 3 OE2 50.0 75.0 REMARK 620 4 HOH A 211 O 74.1 82.7 113.1 REMARK 620 5 ASP A 24 OD2 100.7 154.2 130.6 87.8 REMARK 620 6 HOH A 228 O 161.2 83.0 146.8 87.8 72.7 REMARK 620 7 HOH A 250 O 116.0 104.0 80.7 166.0 80.9 80.9 REMARK 620 N 1 2 3 4 5 6 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A 200 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 PHE A 9 O REMARK 620 2 GLU A 43 OE1 123.6 REMARK 620 3 GLU A 43 OE2 89.3 59.7 REMARK 620 4 HOH A 213 O 71.9 86.7 123.0 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 100 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 200 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CSP RELATED DB: PDB REMARK 900 UNIVERSAL NUCLEIC ACID-BINDING DOMAIN REVEALED BY CRYSTAL REMARK 900 STRUCTURE OF THE B. SUBTILIS MAJOR COLD-SHOCK PROTEIN. REMARK 900 RELATED ID: 1CSQ RELATED DB: PDB REMARK 900 UNIVERSAL NUCLEIC ACID-BINDING DOMAIN REVEALED BY CRYSTAL REMARK 900 STRUCTURE OF THE B. SUBTILIS MAJOR COLD-SHOCK PROTEIN. DBREF 2ES2 A 1 67 UNP P32081 CSPB_BACSU 1 67 DBREF 2ES2 B 1 6 PDB 2ES2 2ES2 1 6 SEQRES 1 B 6 DT DT DT DT DT DT SEQRES 1 A 67 MET LEU GLU GLY LYS VAL LYS TRP PHE ASN SER GLU LYS SEQRES 2 A 67 GLY PHE GLY PHE ILE GLU VAL GLU GLY GLN ASP ASP VAL SEQRES 3 A 67 PHE VAL HIS PHE SER ALA ILE GLN GLY GLU GLY PHE LYS SEQRES 4 A 67 THR LEU GLU GLU GLY GLN ALA VAL SER PHE GLU ILE VAL SEQRES 5 A 67 GLU GLY ASN ARG GLY PRO GLN ALA ALA ASN VAL THR LYS SEQRES 6 A 67 GLU ALA HET CA A 100 1 HET CA A 200 1 HETNAM CA CALCIUM ION FORMUL 3 CA 2(CA 2+) FORMUL 5 HOH *63(H2 O) HELIX 1 1 SER A 31 ILE A 33 5 3 SHEET 1 A 6 LEU A 2 ASN A 10 0 SHEET 2 A 6 PHE A 15 GLU A 19 -1 O PHE A 17 N LYS A 7 SHEET 3 A 6 VAL A 26 HIS A 29 -1 O VAL A 26 N ILE A 18 SHEET 4 A 6 GLY A 57 LYS A 65 1 O ALA A 60 N PHE A 27 SHEET 5 A 6 ALA A 46 GLY A 54 -1 N VAL A 52 O GLN A 59 SHEET 6 A 6 LEU A 2 ASN A 10 -1 N LEU A 2 O PHE A 49 LINK CA CA A 100 OE1 GLU A 3 1555 1555 2.60 LINK CA CA A 100 O MET A 1 1555 1555 2.26 LINK CA CA A 100 OE2 GLU A 3 1555 1555 2.69 LINK CA CA A 200 O PHE A 9 1555 1555 2.54 LINK CA CA A 200 OE1 GLU A 43 1555 1555 2.28 LINK CA CA A 200 OE2 GLU A 43 1555 1555 2.08 LINK CA CA A 200 O HOH A 213 1555 1555 2.32 LINK CA CA A 100 O HOH A 211 1555 3555 2.53 LINK CA CA A 100 OD2 ASP A 24 1555 3555 2.27 LINK CA CA A 100 O HOH A 228 1555 3555 2.52 LINK CA CA A 100 O HOH A 250 1555 3555 2.44 LINK CA CA A 200 OE1 GLU A 43 1555 4555 2.76 LINK CA CA A 200 OE2 GLU A 43 1555 4555 2.50 LINK CA CA A 200 O HOH A 213 1555 4555 2.58 LINK CA CA A 200 O PHE A 9 1555 4555 2.70 SITE 1 AC1 6 MET A 1 GLU A 3 ASP A 24 HOH A 211 SITE 2 AC1 6 HOH A 228 HOH A 250 SITE 1 AC2 3 PHE A 9 GLU A 43 HOH A 213 CRYST1 49.030 53.170 76.940 90.00 90.00 90.00 C 2 2 21 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.020396 0.000000 0.000000 0.00000 SCALE2 0.000000 0.018808 0.000000 0.00000 SCALE3 0.000000 0.000000 0.012997 0.00000 ATOM 1 O3' DT B 1 7.887 15.010 -2.918 1.00 61.47 O ATOM 2 P DT B 2 6.518 14.643 -3.338 1.00 61.23 P ATOM 3 OP1 DT B 2 6.689 13.501 -4.294 1.00 58.04 O ATOM 4 OP2 DT B 2 5.780 15.891 -3.691 1.00 54.45 O ATOM 5 O5' DT B 2 5.809 14.089 -2.016 1.00 53.40 O ATOM 6 C5' DT B 2 5.850 12.726 -1.704 1.00 43.91 C ATOM 7 C4' DT B 2 4.718 12.430 -0.751 1.00 40.32 C ATOM 8 O4' DT B 2 4.962 13.072 0.519 1.00 35.50 O ATOM 9 C3' DT B 2 3.374 12.951 -1.226 1.00 39.14 C ATOM 10 O3' DT B 2 2.410 11.947 -0.891 1.00 43.54 O ATOM 11 C2' DT B 2 3.241 14.281 -0.478 1.00 41.02 C ATOM 12 C1' DT B 2 3.980 14.026 0.838 1.00 36.90 C ATOM 13 N1 DT B 2 4.689 15.213 1.542 1.00 35.79 N ATOM 14 C2 DT B 2 4.466 15.275 2.904 1.00 32.99 C ATOM 15 O2 DT B 2 3.779 14.462 3.491 1.00 41.70 O ATOM 16 N3 DT B 2 5.100 16.249 3.559 1.00 34.66 N ATOM 17 C4 DT B 2 5.895 17.232 2.976 1.00 33.29 C ATOM 18 O4 DT B 2 6.403 18.093 3.663 1.00 40.41 O ATOM 19 C5 DT B 2 6.097 17.149 1.538 1.00 29.45 C ATOM 20 C7 DT B 2 6.964 18.148 0.830 1.00 35.05 C ATOM 21 C6 DT B 2 5.491 16.138 0.893 1.00 38.48 C ATOM 22 P DT B 3 1.181 11.668 -1.846 1.00 37.74 P ATOM 23 OP1 DT B 3 1.636 11.369 -3.190 1.00 36.61 O ATOM 24 OP2 DT B 3 0.110 12.650 -1.629 1.00 41.63 O ATOM 25 O5' DT B 3 0.705 10.302 -1.197 1.00 34.14 O ATOM 26 C5' DT B 3 1.504 9.173 -1.218 1.00 39.37 C ATOM 27 C4' DT B 3 0.779 8.164 -0.368 1.00 38.27 C ATOM 28 O4' DT B 3 0.849 8.552 1.023 1.00 40.38 O ATOM 29 C3' DT B 3 -0.727 7.934 -0.608 1.00 38.87 C ATOM 30 O3' DT B 3 -1.051 6.568 -0.312 1.00 39.90 O ATOM 31 C2' DT B 3 -1.396 8.735 0.461 1.00 38.37 C ATOM 32 C1' DT B 3 -0.429 8.506 1.604 1.00 41.56 C ATOM 33 N1 DT B 3 -0.475 9.614 2.569 1.00 41.14 N ATOM 34 C2 DT B 3 -1.021 9.393 3.803 1.00 38.82 C ATOM 35 O2 DT B 3 -1.453 8.297 4.139 1.00 42.15 O ATOM 36 N3 DT B 3 -1.028 10.449 4.632 1.00 40.95 N ATOM 37 C4 DT B 3 -0.572 11.705 4.332 1.00 35.92 C ATOM 38 O4 DT B 3 -0.649 12.603 5.147 1.00 46.40 O ATOM 39 C5 DT B 3 -0.031 11.880 3.002 1.00 40.25 C ATOM 40 C7 DT B 3 0.498 13.195 2.545 1.00 37.49 C ATOM 41 C6 DT B 3 0.010 10.822 2.179 1.00 34.90 C ATOM 42 P DT B 4 -1.038 5.460 -1.409 1.00 46.69 P ATOM 43 OP1 DT B 4 0.396 5.050 -1.488 1.00 48.84 O ATOM 44 OP2 DT B 4 -1.734 5.955 -2.616 1.00 42.91 O ATOM 45 O5' DT B 4 -1.771 4.253 -0.734 1.00 41.09 O ATOM 46 C5' DT B 4 -3.230 4.193 -0.769 1.00 49.20 C ATOM 47 C4' DT B 4 -3.897 4.228 0.600 1.00 43.04 C ATOM 48 O4' DT B 4 -3.425 3.188 1.503 1.00 42.03 O ATOM 49 C3' DT B 4 -3.656 5.466 1.422 1.00 44.16 C ATOM 50 O3' DT B 4 -4.823 5.509 2.250 1.00 45.84 O ATOM 51 C2' DT B 4 -2.421 5.161 2.255 1.00 44.87 C ATOM 52 C1' DT B 4 -2.801 3.755 2.658 1.00 40.46 C ATOM 53 N1 DT B 4 -1.696 2.777 3.004 1.00 40.35 N ATOM 54 C2 DT B 4 -1.660 2.171 4.232 1.00 35.10 C ATOM 55 O2 DT B 4 -2.442 2.360 5.101 1.00 36.18 O ATOM 56 N3 DT B 4 -0.648 1.288 4.426 1.00 35.64 N ATOM 57 C4 DT B 4 0.326 0.970 3.507 1.00 35.05 C ATOM 58 O4 DT B 4 1.172 0.149 3.797 1.00 37.71 O ATOM 59 C5 DT B 4 0.242 1.623 2.225 1.00 35.65 C ATOM 60 C7 DT B 4 1.228 1.362 1.130 1.00 36.22 C ATOM 61 C6 DT B 4 -0.748 2.480 2.044 1.00 40.32 C ATOM 62 P DT B 5 -5.932 6.616 1.895 1.00 48.03 P ATOM 63 OP1 DT B 5 -6.997 6.419 2.888 1.00 36.73 O ATOM 64 OP2 DT B 5 -6.195 6.468 0.451 1.00 49.22 O ATOM 65 O5' DT B 5 -5.251 8.060 2.137 1.00 46.21 O ATOM 66 C5' DT B 5 -4.943 8.408 3.491 1.00 44.10 C ATOM 67 C4' DT B 5 -4.766 9.890 3.654 1.00 40.55 C ATOM 68 O4' DT B 5 -3.781 10.360 2.723 1.00 37.62 O ATOM 69 C3'A DT B 5 -6.062 10.553 3.201 0.75 38.37 C ATOM 70 C3'B DT B 5 -5.966 10.830 3.543 0.25 38.93 C ATOM 71 O3'A DT B 5 -7.021 10.634 4.259 0.75 34.14 O ATOM 72 O3'B DT B 5 -5.947 11.572 4.778 0.25 38.48 O ATOM 73 C2' DT B 5 -5.679 11.817 2.422 1.00 39.04 C ATOM 74 C1' DT B 5 -4.226 11.559 2.090 1.00 37.58 C ATOM 75 N1 DT B 5 -3.839 11.342 0.648 1.00 38.65 N ATOM 76 C2 DT B 5 -2.817 12.125 0.144 1.00 37.70 C ATOM 77 O2 DT B 5 -2.332 13.061 0.758 1.00 39.06 O ATOM 78 N3 DT B 5 -2.462 11.855 -1.148 1.00 33.88 N ATOM 79 C4 DT B 5 -2.966 10.839 -1.940 1.00 39.84 C ATOM 80 O4 DT B 5 -2.566 10.703 -3.090 1.00 42.50 O ATOM 81 C5 DT B 5 -4.011 10.019 -1.359 1.00 38.77 C ATOM 82 C7 DT B 5 -4.608 8.857 -2.136 1.00 37.54 C ATOM 83 C6 DT B 5 -4.381 10.301 -0.099 1.00 38.56 C ATOM 84 P A DT B 6 -8.551 10.226 3.958 0.75 33.31 P ATOM 85 P B DT B 6 -7.191 12.285 5.485 0.25 35.84 P ATOM 86 OP1A DT B 6 -9.199 9.826 5.211 0.75 32.83 O ATOM 87 OP1B DT B 6 -6.823 13.608 6.027 0.25 34.32 O ATOM 88 OP2A DT B 6 -8.793 9.494 2.685 0.75 32.89 O ATOM 89 OP2B DT B 6 -7.820 11.291 6.374 0.25 31.67 O ATOM 90 O5'A DT B 6 -8.955 11.703 3.492 0.75 36.37 O ATOM 91 O5'B DT B 6 -8.178 12.588 4.290 0.25 35.07 O ATOM 92 C5'A DT B 6 -9.137 12.776 4.370 0.75 39.93 C ATOM 93 C5'B DT B 6 -9.396 13.128 4.735 0.25 37.78 C ATOM 94 C4'A DT B 6 -10.104 13.690 3.651 0.75 38.78 C ATOM 95 C4'B DT B 6 -10.189 13.813 3.651 0.25 38.12 C ATOM 96 O4'A DT B 6 -9.455 14.088 2.429 0.75 40.57 O ATOM 97 O4'B DT B 6 -9.451 14.024 2.429 0.25 38.69 O ATOM 98 C3' DT B 6 -11.435 13.052 3.249 1.00 38.73 C ATOM 99 O3' DT B 6 -12.487 13.664 3.943 1.00 41.30 O ATOM 100 C2' DT B 6 -11.551 13.272 1.745 1.00 39.31 C ATOM 101 C1' DT B 6 -10.405 14.225 1.407 1.00 37.60 C ATOM 102 N1 DT B 6 -9.734 13.923 0.140 1.00 35.83 N ATOM 103 C2 DT B 6 -9.696 14.821 -0.908 1.00 32.83 C ATOM 104 O2 DT B 6 -10.240 15.926 -0.903 1.00 37.44 O ATOM 105 N3 DT B 6 -9.035 14.342 -2.008 1.00 34.34 N ATOM 106 C4 DT B 6 -8.407 13.118 -2.128 1.00 33.60 C ATOM 107 O4 DT B 6 -7.816 12.773 -3.131 1.00 39.33 O ATOM 108 C5 DT B 6 -8.489 12.258 -0.998 1.00 38.25 C ATOM 109 C7 DT B 6 -7.876 10.890 -1.007 1.00 33.99 C ATOM 110 C6 DT B 6 -9.136 12.698 0.067 1.00 37.00 C TER 111 DT B 6 ATOM 112 N MET A 1 6.667 7.959 23.329 1.00 48.04 N ATOM 113 CA MET A 1 6.881 7.612 21.912 1.00 47.35 C ATOM 114 C MET A 1 6.211 6.300 21.623 1.00 45.18 C ATOM 115 O MET A 1 6.212 5.409 22.469 1.00 45.45 O ATOM 116 CB MET A 1 8.374 7.425 21.633 1.00 48.07 C ATOM 117 CG MET A 1 9.246 8.631 21.850 1.00 54.13 C ATOM 118 SD MET A 1 9.039 9.797 20.510 1.00 68.56 S ATOM 119 CE MET A 1 8.247 11.151 21.378 1.00 62.30 C ATOM 120 N LEU A 2 5.692 6.143 20.416 1.00 42.41 N ATOM 121 CA LEU A 2 5.216 4.826 19.976 1.00 41.31 C ATOM 122 C LEU A 2 6.382 4.095 19.341 1.00 40.55 C ATOM 123 O LEU A 2 7.303 4.711 18.806 1.00 42.82 O ATOM 124 CB LEU A 2 4.094 4.928 18.962 1.00 41.19 C ATOM 125 CG LEU A 2 2.900 5.751 19.453 1.00 40.99 C ATOM 126 CD1 LEU A 2 2.025 6.146 18.275 1.00 44.50 C ATOM 127 CD2 LEU A 2 2.136 4.942 20.488 1.00 42.59 C ATOM 128 N GLU A 3 6.314 2.780 19.401 1.00 42.67 N ATOM 129 CA GLU A 3 7.301 1.903 18.800 1.00 42.59 C ATOM 130 C GLU A 3 6.654 1.168 17.627 1.00 42.48 C ATOM 131 O GLU A 3 5.540 0.644 17.737 1.00 44.92 O ATOM 132 CB GLU A 3 7.854 0.911 19.826 1.00 42.99 C ATOM 133 CG GLU A 3 8.827 1.549 20.813 1.00 46.95 C ATOM 134 CD GLU A 3 8.124 2.350 21.891 1.00 55.93 C ATOM 135 OE1 GLU A 3 7.150 1.813 22.514 1.00 54.95 O ATOM 136 OE2 GLU A 3 8.556 3.513 22.133 1.00 59.15 O ATOM 137 N GLY A 4 7.353 1.150 16.505 1.00 41.90 N ATOM 138 CA GLY A 4 6.861 0.493 15.311 1.00 42.46 C ATOM 139 C GLY A 4 8.018 0.060 14.445 1.00 42.69 C ATOM 140 O GLY A 4 9.177 0.147 14.844 1.00 42.14 O ATOM 141 N LYS A 5 7.691 -0.397 13.253 1.00 40.85 N ATOM 142 CA LYS A 5 8.686 -0.886 12.297 1.00 40.75 C ATOM 143 C LYS A 5 8.306 -0.357 10.951 1.00 40.71 C ATOM 144 O LYS A 5 7.107 -0.204 10.629 1.00 42.65 O ATOM 145 CB LYS A 5 8.715 -2.414 12.243 1.00 42.12 C ATOM 146 CG LYS A 5 9.514 -3.107 13.340 1.00 47.55 C ATOM 147 N VAL A 6 9.303 -0.030 10.158 1.00 40.82 N ATOM 148 CA VAL A 6 9.035 0.569 8.844 1.00 40.63 C ATOM 149 C VAL A 6 8.438 -0.517 7.964 1.00 42.82 C ATOM 150 O VAL A 6 9.041 -1.583 7.806 1.00 39.19 O ATOM 151 CB VAL A 6 10.322 1.184 8.218 1.00 41.56 C ATOM 152 CG1 VAL A 6 10.049 1.680 6.803 1.00 41.33 C ATOM 153 CG2 VAL A 6 10.855 2.316 9.096 1.00 44.88 C ATOM 154 N LYS A 7 7.207 -0.294 7.489 1.00 41.97 N ATOM 155 CA LYS A 7 6.523 -1.277 6.619 1.00 43.92 C ATOM 156 C LYS A 7 6.976 -1.143 5.186 1.00 40.44 C ATOM 157 O LYS A 7 7.259 -2.154 4.501 1.00 42.01 O ATOM 158 CB LYS A 7 5.016 -1.045 6.679 1.00 42.69 C ATOM 159 CG LYS A 7 4.218 -2.176 6.107 1.00 42.36 C ATOM 160 CD LYS A 7 2.818 -1.692 5.970 1.00 44.73 C ATOM 161 CE LYS A 7 1.938 -2.745 5.425 1.00 37.96 C ATOM 162 NZ LYS A 7 0.553 -2.266 5.137 1.00 34.28 N ATOM 163 N TRP A 8 6.981 0.117 4.758 1.00 45.00 N ATOM 164 CA TRP A 8 7.376 0.536 3.438 1.00 43.40 C ATOM 165 C TRP A 8 8.111 1.825 3.576 1.00 39.67 C ATOM 166 O TRP A 8 7.685 2.733 4.320 1.00 41.11 O ATOM 167 CB TRP A 8 6.163 0.873 2.560 1.00 41.23 C ATOM 168 CG TRP A 8 5.237 -0.264 2.278 1.00 34.40 C ATOM 169 CD1 TRP A 8 3.935 -0.367 2.660 1.00 36.53 C ATOM 170 CD2 TRP A 8 5.516 -1.453 1.526 1.00 37.10 C ATOM 171 NE1 TRP A 8 3.402 -1.567 2.217 1.00 39.91 N ATOM 172 CE2 TRP A 8 4.334 -2.221 1.486 1.00 33.60 C ATOM 173 CE3 TRP A 8 6.642 -1.945 0.862 1.00 38.79 C ATOM 174 CZ2 TRP A 8 4.261 -3.453 0.822 1.00 36.30 C ATOM 175 CZ3 TRP A 8 6.564 -3.146 0.215 1.00 36.08 C ATOM 176 CH2 TRP A 8 5.388 -3.888 0.191 1.00 40.60 C ATOM 177 N PHE A 9 9.158 1.935 2.770 1.00 41.73 N ATOM 178 CA PHE A 9 9.776 3.207 2.484 1.00 37.71 C ATOM 179 C PHE A 9 10.283 3.311 1.072 1.00 39.79 C ATOM 180 O PHE A 9 10.976 2.447 0.564 1.00 42.17 O ATOM 181 CB PHE A 9 10.851 3.579 3.498 1.00 39.42 C ATOM 182 CG PHE A 9 11.080 5.070 3.613 1.00 37.05 C ATOM 183 CD1 PHE A 9 10.302 5.878 4.442 1.00 38.34 C ATOM 184 CD2 PHE A 9 12.066 5.656 2.894 1.00 36.75 C ATOM 185 CE1 PHE A 9 10.535 7.265 4.516 1.00 39.96 C ATOM 186 CE2 PHE A 9 12.300 6.988 2.987 1.00 37.68 C ATOM 187 CZ PHE A 9 11.546 7.788 3.809 1.00 40.01 C ATOM 188 N ASN A 10 9.869 4.378 0.415 1.00 40.34 N ATOM 189 CA ASN A 10 10.275 4.645 -0.944 1.00 42.45 C ATOM 190 C ASN A 10 11.529 5.413 -0.856 1.00 44.85 C ATOM 191 O ASN A 10 11.518 6.588 -0.576 1.00 42.03 O ATOM 192 CB ASN A 10 9.253 5.446 -1.738 1.00 42.26 C ATOM 193 CG ASN A 10 9.671 5.605 -3.196 1.00 40.13 C ATOM 194 OD1 ASN A 10 10.858 5.834 -3.508 1.00 37.22 O ATOM 195 ND2 ASN A 10 8.712 5.451 -4.099 1.00 40.91 N ATOM 196 N SER A 11 12.608 4.705 -1.087 1.00 49.83 N ATOM 197 CA SER A 11 13.933 5.242 -0.938 1.00 51.35 C ATOM 198 C SER A 11 14.154 6.446 -1.816 1.00 51.15 C ATOM 199 O SER A 11 14.862 7.361 -1.418 1.00 51.37 O ATOM 200 CB SER A 11 14.922 4.123 -1.294 1.00 52.15 C ATOM 201 OG SER A 11 14.429 3.308 -2.338 1.00 50.78 O ATOM 202 N GLU A 12 13.546 6.410 -3.013 1.00 48.92 N ATOM 203 CA GLU A 12 13.644 7.463 -4.022 1.00 47.58 C ATOM 204 C GLU A 12 12.875 8.711 -3.682 1.00 45.35 C ATOM 205 O GLU A 12 13.415 9.776 -3.791 1.00 48.16 O ATOM 206 CB GLU A 12 13.145 6.933 -5.381 1.00 46.85 C ATOM 207 CG GLU A 12 13.132 7.918 -6.540 1.00 50.04 C ATOM 208 CD GLU A 12 12.576 7.272 -7.810 1.00 52.70 C ATOM 209 OE1 GLU A 12 11.335 7.082 -7.913 1.00 56.99 O ATOM 210 OE2 GLU A 12 13.382 6.951 -8.707 1.00 59.91 O ATOM 211 N LYS A 13 11.601 8.581 -3.326 1.00 42.74 N ATOM 212 CA LYS A 13 10.730 9.727 -3.084 1.00 41.19 C ATOM 213 C LYS A 13 10.644 10.203 -1.610 1.00 40.85 C ATOM 214 O LYS A 13 10.022 11.209 -1.323 1.00 41.50 O ATOM 215 CB LYS A 13 9.324 9.450 -3.588 1.00 41.45 C ATOM 216 CG LYS A 13 9.172 9.311 -5.094 1.00 45.89 C ATOM 217 CD LYS A 13 7.813 8.670 -5.434 1.00 45.37 C ATOM 218 CE LYS A 13 7.608 8.531 -6.965 1.00 51.47 C ATOM 219 NZ LYS A 13 6.263 7.977 -7.245 1.00 50.14 N ATOM 220 N GLY A 14 11.228 9.478 -0.678 1.00 43.38 N ATOM 221 CA GLY A 14 11.292 9.965 0.699 1.00 43.86 C ATOM 222 C GLY A 14 10.003 9.919 1.517 1.00 43.29 C ATOM 223 O GLY A 14 9.738 10.813 2.308 1.00 40.33 O ATOM 224 N PHE A 15 9.226 8.866 1.322 1.00 41.05 N ATOM 225 CA PHE A 15 8.060 8.595 2.172 1.00 40.20 C ATOM 226 C PHE A 15 7.801 7.136 2.264 1.00 40.52 C ATOM 227 O PHE A 15 8.208 6.320 1.420 1.00 41.52 O ATOM 228 CB PHE A 15 6.782 9.393 1.723 1.00 42.45 C ATOM 229 CG PHE A 15 6.144 8.873 0.440 1.00 38.19 C ATOM 230 CD1 PHE A 15 6.571 9.312 -0.791 1.00 42.84 C ATOM 231 CD2 PHE A 15 5.135 7.929 0.488 1.00 43.15 C ATOM 232 CE1 PHE A 15 5.990 8.795 -1.967 1.00 47.14 C ATOM 233 CE2 PHE A 15 4.580 7.432 -0.653 1.00 41.10 C ATOM 234 CZ PHE A 15 5.003 7.867 -1.878 1.00 46.86 C ATOM 235 N GLY A 16 7.061 6.796 3.290 1.00 39.53 N ATOM 236 CA GLY A 16 6.653 5.444 3.493 1.00 38.31 C ATOM 237 C GLY A 16 5.632 5.315 4.570 1.00 38.96 C ATOM 238 O GLY A 16 4.889 6.244 4.819 1.00 39.82 O ATOM 239 N PHE A 17 5.571 4.133 5.155 1.00 41.83 N ATOM 240 CA PHE A 17 4.604 3.718 6.137 1.00 41.43 C ATOM 241 C PHE A 17 5.279 2.939 7.274 1.00 41.66 C ATOM 242 O PHE A 17 6.099 2.001 7.051 1.00 41.91 O ATOM 243 CB PHE A 17 3.441 2.884 5.488 1.00 37.14 C ATOM 244 CG PHE A 17 2.604 3.708 4.543 1.00 42.31 C ATOM 245 CD1 PHE A 17 3.001 3.903 3.230 1.00 43.58 C ATOM 246 CD2 PHE A 17 1.503 4.418 5.012 1.00 42.32 C ATOM 247 CE1 PHE A 17 2.300 4.790 2.399 1.00 44.22 C ATOM 248 CE2 PHE A 17 0.792 5.220 4.186 1.00 39.73 C ATOM 249 CZ PHE A 17 1.170 5.397 2.877 1.00 42.85 C ATOM 250 N ILE A 18 4.860 3.284 8.487 1.00 39.94 N ATOM 251 CA ILE A 18 5.275 2.620 9.696 1.00 41.56 C ATOM 252 C ILE A 18 4.132 1.730 10.156 1.00 40.23 C ATOM 253 O ILE A 18 2.991 2.166 10.244 1.00 39.60 O ATOM 254 CB ILE A 18 5.622 3.666 10.794 1.00 42.57 C ATOM 255 CG1 ILE A 18 6.819 4.506 10.373 1.00 40.05 C ATOM 256 CG2 ILE A 18 5.921 2.924 12.103 1.00 42.52 C ATOM 257 CD1 ILE A 18 6.951 5.842 11.128 1.00 42.23 C ATOM 258 N GLU A 19 4.414 0.463 10.413 1.00 42.69 N ATOM 259 CA GLU A 19 3.414 -0.418 10.983 1.00 44.35 C ATOM 260 C GLU A 19 3.562 -0.547 12.495 1.00 44.74 C ATOM 261 O GLU A 19 4.680 -0.609 13.068 1.00 42.50 O ATOM 262 CB GLU A 19 3.402 -1.797 10.319 1.00 44.42 C ATOM 263 CG GLU A 19 4.636 -2.670 10.497 1.00 47.48 C ATOM 264 CD GLU A 19 4.597 -3.920 9.630 1.00 52.93 C ATOM 265 OE1 GLU A 19 3.500 -4.331 9.159 1.00 65.30 O ATOM 266 OE2 GLU A 19 5.677 -4.505 9.430 1.00 61.24 O ATOM 267 N VAL A 20 2.407 -0.612 13.136 1.00 42.71 N ATOM 268 CA VAL A 20 2.325 -0.641 14.572 1.00 43.06 C ATOM 269 C VAL A 20 1.351 -1.726 14.856 1.00 42.67 C ATOM 270 O VAL A 20 0.209 -1.592 14.441 1.00 42.80 O ATOM 271 CB VAL A 20 1.812 0.748 15.063 1.00 41.88 C ATOM 272 CG1 VAL A 20 1.566 0.760 16.536 1.00 45.65 C ATOM 273 CG2 VAL A 20 2.804 1.798 14.674 1.00 49.46 C ATOM 274 N GLU A 21 1.808 -2.781 15.547 1.00 41.74 N ATOM 275 CA GLU A 21 1.002 -3.951 15.840 1.00 43.53 C ATOM 276 C GLU A 21 -0.359 -3.557 16.421 1.00 44.05 C ATOM 277 O GLU A 21 -0.414 -2.816 17.405 1.00 44.23 O ATOM 278 CB GLU A 21 1.729 -4.860 16.835 1.00 46.05 C ATOM 279 N GLY A 22 -1.436 -4.030 15.788 1.00 41.77 N ATOM 280 CA GLY A 22 -2.802 -3.734 16.215 1.00 42.12 C ATOM 281 C GLY A 22 -3.314 -2.318 16.029 1.00 43.33 C ATOM 282 O GLY A 22 -4.328 -1.923 16.633 1.00 42.33 O ATOM 283 N GLN A 23 -2.622 -1.557 15.196 1.00 42.42 N ATOM 284 CA GLN A 23 -2.984 -0.180 14.914 1.00 42.36 C ATOM 285 C GLN A 23 -2.926 0.008 13.426 1.00 42.07 C ATOM 286 O GLN A 23 -2.380 -0.824 12.721 1.00 41.64 O ATOM 287 CB GLN A 23 -1.993 0.777 15.582 1.00 43.88 C ATOM 288 CG GLN A 23 -1.926 0.633 17.103 1.00 44.27 C ATOM 289 CD GLN A 23 -3.261 0.899 17.828 1.00 43.72 C ATOM 290 OE1 GLN A 23 -4.071 1.765 17.418 1.00 42.10 O ATOM 291 NE2 GLN A 23 -3.469 0.183 18.934 1.00 42.39 N ATOM 292 N ASP A 24 -3.486 1.108 12.962 1.00 40.58 N ATOM 293 CA ASP A 24 -3.349 1.520 11.582 1.00 43.22 C ATOM 294 C ASP A 24 -1.928 1.933 11.267 1.00 43.20 C ATOM 295 O ASP A 24 -1.214 2.508 12.116 1.00 40.32 O ATOM 296 CB ASP A 24 -4.256 2.717 11.316 1.00 40.46 C ATOM 297 CG ASP A 24 -5.705 2.363 11.518 1.00 47.41 C ATOM 298 OD1 ASP A 24 -6.192 1.479 10.795 1.00 52.16 O ATOM 299 OD2 ASP A 24 -6.416 2.843 12.419 1.00 47.37 O ATOM 300 N ASP A 25 -1.517 1.641 10.034 1.00 43.17 N ATOM 301 CA ASP A 25 -0.228 2.121 9.535 1.00 42.41 C ATOM 302 C ASP A 25 -0.192 3.603 9.619 1.00 40.59 C ATOM 303 O ASP A 25 -1.223 4.281 9.526 1.00 41.78 O ATOM 304 CB ASP A 25 0.005 1.721 8.071 1.00 44.72 C ATOM 305 CG ASP A 25 -0.059 0.240 7.852 1.00 41.60 C ATOM 306 OD1 ASP A 25 0.227 -0.534 8.813 1.00 44.90 O ATOM 307 OD2 ASP A 25 -0.402 -0.276 6.739 1.00 41.28 O ATOM 308 N VAL A 26 1.006 4.103 9.802 1.00 38.89 N ATOM 309 CA VAL A 26 1.202 5.542 9.915 1.00 36.40 C ATOM 310 C VAL A 26 2.133 5.973 8.810 1.00 38.11 C ATOM 311 O VAL A 26 3.254 5.472 8.667 1.00 39.00 O ATOM 312 CB VAL A 26 1.758 5.996 11.294 1.00 34.64 C ATOM 313 CG1 VAL A 26 1.900 7.556 11.327 1.00 36.92 C ATOM 314 CG2 VAL A 26 0.854 5.539 12.416 1.00 43.38 C ATOM 315 N PHE A 27 1.688 7.037 8.135 1.00 39.51 N ATOM 316 CA PHE A 27 2.443 7.654 7.059 1.00 40.67 C ATOM 317 C PHE A 27 3.632 8.467 7.590 1.00 41.36 C ATOM 318 O PHE A 27 3.498 9.234 8.560 1.00 37.09 O ATOM 319 CB PHE A 27 1.511 8.525 6.214 1.00 37.08 C ATOM 320 CG PHE A 27 2.238 9.397 5.204 1.00 39.55 C ATOM 321 CD1 PHE A 27 2.477 8.984 3.889 1.00 38.25 C ATOM 322 CD2 PHE A 27 2.688 10.620 5.574 1.00 42.51 C ATOM 323 CE1 PHE A 27 3.169 9.845 2.973 1.00 36.10 C ATOM 324 CE2 PHE A 27 3.356 11.440 4.679 1.00 41.56 C ATOM 325 CZ PHE A 27 3.604 10.998 3.383 1.00 38.09 C ATOM 326 N VAL A 28 4.801 8.210 6.980 1.00 39.02 N ATOM 327 CA VAL A 28 6.027 8.939 7.302 1.00 42.06 C ATOM 328 C VAL A 28 6.689 9.589 6.089 1.00 38.81 C ATOM 329 O VAL A 28 6.926 8.983 5.052 1.00 34.86 O ATOM 330 CB VAL A 28 6.983 8.014 8.074 1.00 40.29 C ATOM 331 CG1 VAL A 28 7.331 6.746 7.310 1.00 39.75 C ATOM 332 CG2 VAL A 28 8.243 8.738 8.497 1.00 40.06 C ATOM 333 N HIS A 29 6.929 10.877 6.194 1.00 38.60 N ATOM 334 CA HIS A 29 7.693 11.561 5.205 1.00 40.85 C ATOM 335 C HIS A 29 9.121 11.786 5.705 1.00 40.15 C ATOM 336 O HIS A 29 9.359 11.874 6.915 1.00 42.69 O ATOM 337 CB HIS A 29 7.027 12.906 4.918 1.00 36.07 C ATOM 338 CG HIS A 29 7.681 13.689 3.829 1.00 42.35 C ATOM 339 ND1 HIS A 29 8.504 14.743 4.107 1.00 33.82 N ATOM 340 CD2 HIS A 29 7.675 13.562 2.485 1.00 41.27 C ATOM 341 CE1 HIS A 29 8.957 15.270 2.984 1.00 45.75 C ATOM 342 NE2 HIS A 29 8.471 14.570 1.981 1.00 36.70 N ATOM 343 N PHE A 30 10.059 11.952 4.772 1.00 37.65 N ATOM 344 CA PHE A 30 11.473 12.003 5.142 1.00 36.69 C ATOM 345 C PHE A 30 11.743 13.134 6.111 1.00 33.77 C ATOM 346 O PHE A 30 12.633 13.066 6.938 1.00 36.45 O ATOM 347 CB PHE A 30 12.399 12.061 3.905 1.00 33.89 C ATOM 348 CG PHE A 30 12.483 13.387 3.237 1.00 41.14 C ATOM 349 CD1 PHE A 30 13.326 14.336 3.720 1.00 33.10 C ATOM 350 CD2 PHE A 30 11.779 13.633 2.082 1.00 43.54 C ATOM 351 CE1 PHE A 30 13.463 15.592 3.091 1.00 37.89 C ATOM 352 CE2 PHE A 30 11.885 14.800 1.441 1.00 34.28 C ATOM 353 CZ PHE A 30 12.732 15.838 1.948 1.00 37.51 C ATOM 354 N SER A 31 10.917 14.147 6.055 1.00 37.20 N ATOM 355 CA SER A 31 11.191 15.334 6.835 1.00 35.33 C ATOM 356 C SER A 31 10.985 15.062 8.324 1.00 36.42 C ATOM 357 O SER A 31 11.456 15.806 9.156 1.00 34.81 O ATOM 358 CB SER A 31 10.306 16.500 6.384 1.00 38.40 C ATOM 359 OG SER A 31 8.989 16.031 6.126 1.00 35.54 O ATOM 360 N ALA A 32 10.290 13.990 8.659 1.00 37.74 N ATOM 361 CA ALA A 32 10.019 13.616 10.042 1.00 37.61 C ATOM 362 C ALA A 32 11.195 12.906 10.707 1.00 41.14 C ATOM 363 O ALA A 32 11.244 12.815 11.924 1.00 43.55 O ATOM 364 CB ALA A 32 8.806 12.732 10.070 1.00 36.46 C ATOM 365 N ILE A 33 12.126 12.404 9.892 1.00 42.40 N ATOM 366 CA ILE A 33 13.229 11.597 10.342 1.00 41.80 C ATOM 367 C ILE A 33 14.281 12.479 10.989 1.00 40.83 C ATOM 368 O ILE A 33 14.694 13.526 10.457 1.00 40.04 O ATOM 369 CB ILE A 33 13.851 10.777 9.175 1.00 42.39 C ATOM 370 CG1 ILE A 33 12.829 9.859 8.514 1.00 42.96 C ATOM 371 CG2 ILE A 33 14.992 9.898 9.687 1.00 43.17 C ATOM 372 CD1 ILE A 33 13.269 9.357 7.145 1.00 42.14 C ATOM 373 N GLN A 34 14.731 12.032 12.144 1.00 41.84 N ATOM 374 CA GLN A 34 15.670 12.781 12.923 1.00 44.49 C ATOM 375 C GLN A 34 17.071 12.403 12.464 1.00 44.22 C ATOM 376 O GLN A 34 17.272 11.329 11.911 1.00 45.64 O ATOM 377 CB GLN A 34 15.424 12.496 14.410 1.00 45.27 C ATOM 378 CG GLN A 34 13.979 12.820 14.837 1.00 44.45 C ATOM 379 CD GLN A 34 13.627 14.289 14.615 1.00 44.96 C ATOM 380 OE1 GLN A 34 14.119 15.147 15.332 1.00 48.75 O ATOM 381 NE2 GLN A 34 12.774 14.576 13.627 1.00 41.45 N ATOM 382 N GLY A 35 18.010 13.317 12.666 1.00 46.93 N ATOM 383 CA GLY A 35 19.421 13.084 12.372 1.00 47.30 C ATOM 384 C GLY A 35 19.950 13.938 11.239 1.00 47.93 C ATOM 385 O GLY A 35 19.197 14.589 10.523 1.00 50.90 O ATOM 386 N GLU A 36 21.258 13.903 11.058 1.00 47.79 N ATOM 387 CA GLU A 36 21.936 14.740 10.065 1.00 46.18 C ATOM 388 C GLU A 36 22.002 14.044 8.715 1.00 44.78 C ATOM 389 O GLU A 36 21.843 12.832 8.618 1.00 45.72 O ATOM 390 CB GLU A 36 23.327 15.095 10.565 1.00 46.04 C ATOM 391 CG GLU A 36 23.304 15.970 11.812 1.00 45.91 C ATOM 392 N GLY A 37 22.199 14.827 7.665 1.00 43.99 N ATOM 393 CA GLY A 37 22.343 14.288 6.315 1.00 42.32 C ATOM 394 C GLY A 37 21.069 13.825 5.637 1.00 40.09 C ATOM 395 O GLY A 37 19.969 14.257 5.985 1.00 40.31 O ATOM 396 N PHE A 38 21.235 12.928 4.667 1.00 37.93 N ATOM 397 CA PHE A 38 20.136 12.390 3.896 1.00 36.56 C ATOM 398 C PHE A 38 19.272 11.528 4.811 1.00 37.95 C ATOM 399 O PHE A 38 19.771 10.706 5.566 1.00 37.28 O ATOM 400 CB PHE A 38 20.659 11.560 2.734 1.00 34.85 C ATOM 401 CG PHE A 38 19.619 11.151 1.771 1.00 34.53 C ATOM 402 CD1 PHE A 38 19.134 12.046 0.851 1.00 31.23 C ATOM 403 CD2 PHE A 38 19.129 9.852 1.753 1.00 35.79 C ATOM 404 CE1 PHE A 38 18.196 11.702 -0.054 1.00 32.57 C ATOM 405 CE2 PHE A 38 18.157 9.480 0.839 1.00 36.47 C ATOM 406 CZ PHE A 38 17.679 10.405 -0.067 1.00 37.08 C ATOM 407 N LYS A 39 17.976 11.767 4.751 1.00 38.30 N ATOM 408 CA LYS A 39 17.047 11.146 5.651 1.00 39.16 C ATOM 409 C LYS A 39 16.333 10.039 4.942 1.00 38.63 C ATOM 410 O LYS A 39 15.663 10.262 3.943 1.00 36.93 O ATOM 411 CB LYS A 39 16.057 12.182 6.142 1.00 40.11 C ATOM 412 CG LYS A 39 16.662 13.219 7.016 1.00 38.65 C ATOM 413 CD LYS A 39 15.570 14.136 7.451 1.00 42.63 C ATOM 414 CE LYS A 39 16.082 15.366 8.165 1.00 40.96 C ATOM 415 NZ LYS A 39 16.557 15.061 9.539 1.00 39.53 N ATOM 416 N THR A 40 16.450 8.837 5.475 1.00 40.87 N ATOM 417 CA THR A 40 15.807 7.711 4.846 1.00 40.85 C ATOM 418 C THR A 40 15.614 6.597 5.866 1.00 41.10 C ATOM 419 O THR A 40 16.094 6.693 6.997 1.00 40.65 O ATOM 420 CB THR A 40 16.634 7.262 3.593 1.00 40.82 C ATOM 421 OG1 THR A 40 15.895 6.301 2.809 1.00 47.24 O ATOM 422 CG2 THR A 40 17.904 6.526 3.995 1.00 41.07 C ATOM 423 N LEU A 41 14.841 5.596 5.457 1.00 40.51 N ATOM 424 CA LEU A 41 14.473 4.449 6.280 1.00 41.55 C ATOM 425 C LEU A 41 14.466 3.173 5.423 1.00 41.24 C ATOM 426 O LEU A 41 14.115 3.221 4.238 1.00 43.84 O ATOM 427 CB LEU A 41 13.078 4.667 6.855 1.00 39.93 C ATOM 428 CG LEU A 41 12.928 5.786 7.895 1.00 38.87 C ATOM 429 CD1 LEU A 41 11.473 6.005 8.153 1.00 42.61 C ATOM 430 CD2 LEU A 41 13.673 5.378 9.184 1.00 45.32 C ATOM 431 N GLU A 42 14.876 2.038 5.983 1.00 42.30 N ATOM 432 CA GLU A 42 14.689 0.764 5.259 1.00 42.14 C ATOM 433 C GLU A 42 13.598 -0.051 5.919 1.00 40.40 C ATOM 434 O GLU A 42 13.360 0.032 7.126 1.00 37.40 O ATOM 435 CB GLU A 42 15.981 -0.085 5.122 1.00 44.84 C ATOM 436 CG AGLU A 42 16.918 0.343 3.990 0.40 46.70 C ATOM 437 CG BGLU A 42 16.795 0.200 3.840 0.60 47.34 C ATOM 438 CD AGLU A 42 17.588 1.684 4.257 0.40 48.00 C ATOM 439 CD BGLU A 42 16.048 -0.153 2.537 0.60 47.80 C ATOM 440 OE1AGLU A 42 17.491 2.191 5.396 0.40 51.64 O ATOM 441 OE1BGLU A 42 15.040 -0.894 2.559 0.60 44.53 O ATOM 442 OE2AGLU A 42 18.213 2.238 3.332 0.40 46.34 O ATOM 443 OE2BGLU A 42 16.459 0.320 1.460 0.60 54.76 O ATOM 444 N GLU A 43 12.901 -0.829 5.099 1.00 39.85 N ATOM 445 CA GLU A 43 11.854 -1.686 5.598 1.00 38.98 C ATOM 446 C GLU A 43 12.407 -2.622 6.680 1.00 39.88 C ATOM 447 O GLU A 43 13.530 -3.147 6.545 1.00 39.65 O ATOM 448 CB GLU A 43 11.279 -2.514 4.472 1.00 41.35 C ATOM 449 CG GLU A 43 10.263 -1.769 3.626 1.00 39.66 C ATOM 450 CD GLU A 43 10.862 -1.149 2.373 1.00 37.75 C ATOM 451 OE1 GLU A 43 12.057 -1.382 2.063 1.00 39.77 O ATOM 452 OE2 GLU A 43 10.109 -0.531 1.584 1.00 37.01 O ATOM 453 N GLY A 44 11.636 -2.796 7.756 1.00 38.43 N ATOM 454 CA GLY A 44 12.031 -3.696 8.842 1.00 40.47 C ATOM 455 C GLY A 44 12.667 -2.946 9.987 1.00 39.44 C ATOM 456 O GLY A 44 12.766 -3.465 11.093 1.00 38.90 O ATOM 457 N GLN A 45 13.064 -1.711 9.730 1.00 40.86 N ATOM 458 CA GLN A 45 13.733 -0.919 10.733 1.00 40.91 C ATOM 459 C GLN A 45 12.807 -0.543 11.864 1.00 41.07 C ATOM 460 O GLN A 45 11.731 0.023 11.638 1.00 37.95 O ATOM 461 CB GLN A 45 14.283 0.339 10.105 1.00 42.92 C ATOM 462 CG GLN A 45 14.779 1.387 11.086 1.00 45.15 C ATOM 463 CD GLN A 45 16.153 1.085 11.591 0.50 41.67 C ATOM 464 OE1 GLN A 45 17.095 1.094 10.816 0.50 38.68 O ATOM 465 NE2 GLN A 45 16.278 0.818 12.889 0.50 41.17 N ATOM 466 N ALA A 46 13.263 -0.799 13.079 1.00 40.66 N ATOM 467 CA ALA A 46 12.524 -0.378 14.266 1.00 42.85 C ATOM 468 C ALA A 46 12.648 1.134 14.428 1.00 43.55 C ATOM 469 O ALA A 46 13.713 1.703 14.218 1.00 44.45 O ATOM 470 CB ALA A 46 13.031 -1.108 15.500 1.00 42.44 C ATOM 471 N VAL A 47 11.541 1.792 14.749 1.00 42.79 N ATOM 472 CA VAL A 47 11.546 3.217 14.954 1.00 42.29 C ATOM 473 C VAL A 47 10.705 3.608 16.164 1.00 42.53 C ATOM 474 O VAL A 47 9.807 2.860 16.562 1.00 43.87 O ATOM 475 CB VAL A 47 10.993 3.967 13.737 1.00 42.04 C ATOM 476 CG1 VAL A 47 11.933 3.835 12.575 1.00 41.52 C ATOM 477 CG2 VAL A 47 9.584 3.481 13.373 1.00 40.56 C ATOM 478 N SER A 48 11.010 4.775 16.714 1.00 42.01 N ATOM 479 CA SER A 48 10.191 5.390 17.751 1.00 42.82 C ATOM 480 C SER A 48 9.692 6.682 17.135 1.00 41.36 C ATOM 481 O SER A 48 10.397 7.334 16.377 1.00 42.76 O ATOM 482 CB SER A 48 10.992 5.626 19.050 1.00 41.76 C ATOM 483 OG SER A 48 12.071 6.513 18.833 1.00 51.24 O ATOM 484 N PHE A 49 8.469 7.063 17.442 1.00 41.88 N ATOM 485 CA PHE A 49 7.868 8.229 16.803 1.00 39.13 C ATOM 486 C PHE A 49 6.604 8.664 17.539 1.00 40.25 C ATOM 487 O PHE A 49 6.091 7.941 18.383 1.00 39.84 O ATOM 488 CB PHE A 49 7.505 7.880 15.340 1.00 41.61 C ATOM 489 CG PHE A 49 6.351 6.908 15.217 1.00 42.21 C ATOM 490 CD1 PHE A 49 6.527 5.537 15.478 1.00 42.01 C ATOM 491 CD2 PHE A 49 5.097 7.363 14.871 1.00 43.66 C ATOM 492 CE1 PHE A 49 5.459 4.650 15.426 1.00 41.70 C ATOM 493 CE2 PHE A 49 4.031 6.486 14.785 1.00 44.91 C ATOM 494 CZ PHE A 49 4.217 5.126 15.046 1.00 46.80 C ATOM 495 N GLU A 50 6.075 9.823 17.172 1.00 38.35 N ATOM 496 CA GLU A 50 4.753 10.260 17.637 1.00 39.97 C ATOM 497 C GLU A 50 3.872 10.493 16.425 1.00 40.40 C ATOM 498 O GLU A 50 4.362 10.582 15.304 1.00 43.88 O ATOM 499 CB GLU A 50 4.854 11.568 18.420 1.00 38.63 C ATOM 500 CG GLU A 50 6.261 11.999 18.687 1.00 46.06 C ATOM 501 CD GLU A 50 6.329 13.280 19.468 1.00 48.56 C ATOM 502 OE1 GLU A 50 5.939 13.242 20.653 1.00 50.72 O ATOM 503 OE2 GLU A 50 6.769 14.307 18.889 1.00 49.10 O ATOM 504 N ILE A 51 2.576 10.637 16.642 1.00 39.96 N ATOM 505 CA ILE A 51 1.642 10.907 15.553 1.00 38.77 C ATOM 506 C ILE A 51 1.205 12.321 15.697 1.00 38.85 C ATOM 507 O ILE A 51 0.900 12.760 16.804 1.00 40.64 O ATOM 508 CB ILE A 51 0.428 10.004 15.609 1.00 38.47 C ATOM 509 CG1 ILE A 51 0.863 8.583 15.420 1.00 40.57 C ATOM 510 CG2 ILE A 51 -0.555 10.356 14.509 1.00 43.70 C ATOM 511 CD1 ILE A 51 -0.167 7.578 15.859 1.00 44.04 C ATOM 512 N VAL A 52 1.191 13.032 14.574 1.00 40.01 N ATOM 513 CA VAL A 52 0.705 14.412 14.520 1.00 40.28 C ATOM 514 C VAL A 52 -0.411 14.561 13.486 1.00 41.82 C ATOM 515 O VAL A 52 -0.514 13.784 12.539 1.00 43.56 O ATOM 516 CB VAL A 52 1.858 15.365 14.191 1.00 41.38 C ATOM 517 CG1 VAL A 52 1.359 16.771 14.032 1.00 47.19 C ATOM 518 CG2 VAL A 52 2.868 15.358 15.323 1.00 47.15 C ATOM 519 N GLU A 53 -1.301 15.526 13.688 1.00 42.74 N ATOM 520 CA GLU A 53 -2.262 15.835 12.626 1.00 45.40 C ATOM 521 C GLU A 53 -1.549 16.743 11.626 1.00 44.89 C ATOM 522 O GLU A 53 -1.127 17.838 11.966 1.00 45.08 O ATOM 523 CB GLU A 53 -3.531 16.523 13.148 1.00 45.23 C ATOM 524 CG GLU A 53 -4.750 16.266 12.262 1.00 49.87 C ATOM 525 CD GLU A 53 -5.122 14.788 12.130 0.50 49.21 C ATOM 526 OE1 GLU A 53 -4.615 13.942 12.908 0.50 49.88 O ATOM 527 OE2 GLU A 53 -5.939 14.470 11.237 0.50 50.58 O ATOM 528 N GLY A 54 -1.349 16.229 10.419 1.00 45.68 N ATOM 529 CA GLY A 54 -0.809 16.995 9.323 1.00 44.68 C ATOM 530 C GLY A 54 -1.994 17.649 8.621 1.00 45.93 C ATOM 531 O GLY A 54 -3.135 17.576 9.096 1.00 43.94 O ATOM 532 N ASN A 55 -1.720 18.272 7.478 1.00 46.38 N ATOM 533 CA ASN A 55 -2.762 18.772 6.580 1.00 47.66 C ATOM 534 C ASN A 55 -3.826 17.734 6.171 1.00 48.38 C ATOM 535 O ASN A 55 -4.999 18.071 6.029 1.00 51.24 O ATOM 536 CB ASN A 55 -2.108 19.345 5.310 1.00 49.06 C ATOM 537 CG ASN A 55 -3.030 20.284 4.544 1.00 52.52 C ATOM 538 OD1 ASN A 55 -2.748 20.637 3.396 1.00 60.78 O ATOM 539 ND2 ASN A 55 -4.126 20.705 5.175 1.00 61.52 N ATOM 540 N ARG A 56 -3.394 16.486 5.995 1.00 46.01 N ATOM 541 CA ARG A 56 -4.217 15.383 5.448 1.00 47.47 C ATOM 542 C ARG A 56 -4.225 14.104 6.285 1.00 45.28 C ATOM 543 O ARG A 56 -3.995 12.977 5.774 1.00 47.16 O ATOM 544 CB ARG A 56 -3.700 15.024 4.067 1.00 46.37 C ATOM 545 CG ARG A 56 -3.779 16.205 3.123 1.00 48.10 C ATOM 546 CD ARG A 56 -3.195 15.877 1.824 1.00 45.80 C ATOM 547 NE ARG A 56 -3.048 17.024 0.951 1.00 48.37 N ATOM 548 CZ ARG A 56 -2.240 17.007 -0.097 1.00 48.82 C ATOM 549 NH1 ARG A 56 -1.493 15.917 -0.370 1.00 48.12 N ATOM 550 NH2 ARG A 56 -2.142 18.088 -0.850 1.00 51.89 N ATOM 551 N GLY A 57 -4.523 14.256 7.568 1.00 44.11 N ATOM 552 CA GLY A 57 -4.692 13.094 8.424 1.00 44.44 C ATOM 553 C GLY A 57 -3.441 12.904 9.229 1.00 42.44 C ATOM 554 O GLY A 57 -2.544 13.724 9.158 1.00 41.64 O ATOM 555 N PRO A 58 -3.390 11.848 10.026 1.00 42.85 N ATOM 556 CA PRO A 58 -2.234 11.620 10.870 1.00 42.45 C ATOM 557 C PRO A 58 -0.947 11.314 10.090 1.00 41.09 C ATOM 558 O PRO A 58 -0.974 10.623 9.063 1.00 34.90 O ATOM 559 CB PRO A 58 -2.649 10.422 11.743 1.00 43.27 C ATOM 560 CG PRO A 58 -3.816 9.800 11.054 1.00 46.29 C ATOM 561 CD PRO A 58 -4.443 10.832 10.209 1.00 42.15 C ATOM 562 N GLN A 59 0.162 11.844 10.571 1.00 40.52 N ATOM 563 CA GLN A 59 1.504 11.529 10.030 1.00 39.50 C ATOM 564 C GLN A 59 2.485 11.322 11.172 1.00 37.86 C ATOM 565 O GLN A 59 2.280 11.814 12.278 1.00 35.28 O ATOM 566 CB GLN A 59 2.034 12.717 9.233 1.00 43.58 C ATOM 567 CG GLN A 59 1.314 13.008 7.975 1.00 51.78 C ATOM 568 CD GLN A 59 2.003 14.120 7.207 1.00 45.02 C ATOM 569 OE1 GLN A 59 2.627 14.975 7.807 1.00 60.26 O ATOM 570 NE2 GLN A 59 1.890 14.097 5.885 1.00 53.81 N ATOM 571 N ALA A 60 3.571 10.611 10.895 1.00 40.25 N ATOM 572 CA ALA A 60 4.618 10.410 11.861 1.00 38.28 C ATOM 573 C ALA A 60 5.401 11.670 12.068 1.00 38.34 C ATOM 574 O ALA A 60 5.599 12.443 11.108 1.00 37.82 O ATOM 575 CB ALA A 60 5.540 9.318 11.395 1.00 40.77 C ATOM 576 N ALA A 61 5.853 11.867 13.300 1.00 38.00 N ATOM 577 CA ALA A 61 6.733 12.957 13.617 1.00 40.24 C ATOM 578 C ALA A 61 7.824 12.449 14.536 1.00 40.68 C ATOM 579 O ALA A 61 7.638 11.475 15.251 1.00 38.02 O ATOM 580 CB ALA A 61 5.991 14.047 14.299 1.00 41.28 C ATOM 581 N ASN A 62 8.923 13.187 14.563 1.00 40.64 N ATOM 582 CA ASN A 62 10.033 12.905 15.448 1.00 40.62 C ATOM 583 C ASN A 62 10.413 11.441 15.384 1.00 40.18 C ATOM 584 O ASN A 62 10.474 10.757 16.392 1.00 42.04 O ATOM 585 CB AASN A 62 9.706 13.343 16.863 0.50 41.09 C ATOM 586 CB BASN A 62 9.638 13.340 16.874 0.50 41.19 C ATOM 587 CG AASN A 62 9.512 14.811 16.942 0.50 35.96 C ATOM 588 CG BASN A 62 10.800 13.359 17.848 0.50 38.31 C ATOM 589 OD1AASN A 62 10.204 15.557 16.258 0.50 37.50 O ATOM 590 OD1BASN A 62 10.595 13.291 19.060 0.50 41.26 O ATOM 591 ND2AASN A 62 8.577 15.251 17.759 0.50 43.96 N ATOM 592 ND2BASN A 62 12.017 13.465 17.336 0.50 36.36 N ATOM 593 N VAL A 63 10.677 10.973 14.168 1.00 39.99 N ATOM 594 CA VAL A 63 10.968 9.560 13.936 1.00 39.39 C ATOM 595 C VAL A 63 12.451 9.244 14.172 1.00 41.31 C ATOM 596 O VAL A 63 13.313 9.844 13.517 1.00 42.29 O ATOM 597 CB VAL A 63 10.646 9.144 12.479 1.00 38.49 C ATOM 598 CG1 VAL A 63 10.981 7.653 12.255 1.00 39.22 C ATOM 599 CG2 VAL A 63 9.174 9.411 12.112 1.00 36.34 C ATOM 600 N THR A 64 12.733 8.279 15.056 1.00 41.41 N ATOM 601 CA THR A 64 14.111 7.891 15.390 1.00 43.49 C ATOM 602 C THR A 64 14.329 6.402 15.170 1.00 43.91 C ATOM 603 O THR A 64 13.517 5.591 15.568 1.00 41.63 O ATOM 604 CB THR A 64 14.456 8.299 16.860 1.00 43.27 C ATOM 605 OG1 THR A 64 14.359 9.720 16.986 1.00 45.37 O ATOM 606 CG2 THR A 64 15.899 8.040 17.190 1.00 45.09 C ATOM 607 N LYS A 65 15.438 6.061 14.521 1.00 47.16 N ATOM 608 CA LYS A 65 15.795 4.670 14.234 1.00 50.12 C ATOM 609 C LYS A 65 16.301 4.020 15.496 1.00 51.52 C ATOM 610 O LYS A 65 17.210 4.536 16.141 1.00 52.83 O ATOM 611 CB LYS A 65 16.886 4.585 13.163 1.00 49.98 C ATOM 612 CG LYS A 65 16.476 5.135 11.815 1.00 48.90 C ATOM 613 CD LYS A 65 17.625 5.126 10.817 1.00 50.66 C ATOM 614 CE LYS A 65 17.464 6.242 9.806 1.00 49.10 C ATOM 615 NZ LYS A 65 18.493 6.247 8.732 1.00 45.16 N ATOM 616 N GLU A 66 15.702 2.887 15.847 1.00 55.09 N ATOM 617 CA GLU A 66 16.041 2.137 17.055 1.00 57.82 C ATOM 618 C GLU A 66 16.746 0.826 16.701 1.00 59.56 C ATOM 619 O GLU A 66 16.602 0.303 15.595 1.00 58.91 O ATOM 620 CB GLU A 66 14.766 1.849 17.872 1.00 58.57 C ATOM 621 CG GLU A 66 13.991 3.095 18.280 1.00 61.09 C ATOM 622 CD GLU A 66 14.768 3.997 19.234 1.00 67.97 C ATOM 623 OE1 GLU A 66 15.244 3.483 20.277 1.00 67.44 O ATOM 624 OE2 GLU A 66 14.901 5.222 18.954 1.00 70.69 O ATOM 625 N ALA A 67 17.519 0.307 17.651 1.00 62.13 N ATOM 626 CA ALA A 67 18.191 -0.983 17.486 1.00 64.72 C ATOM 627 C ALA A 67 17.174 -2.113 17.650 1.00 66.32 C ATOM 628 O ALA A 67 16.042 -1.901 18.114 1.00 66.20 O ATOM 629 CB ALA A 67 19.351 -1.142 18.504 1.00 64.25 C ATOM 630 OXT ALA A 67 17.480 -3.264 17.315 1.00 68.67 O TER 631 ALA A 67 HETATM 632 CA CA A 100 6.688 3.865 24.042 1.00 53.04 CA HETATM 633 CA CA A 200 11.658 0.012 0.304 0.50 35.32 CA HETATM 634 O HOH B 7 0.681 2.636 -2.319 1.00 34.39 O HETATM 635 O HOH B 8 -2.668 10.627 6.852 1.00 37.29 O HETATM 636 O HOH B 9 -2.262 7.087 6.240 1.00 39.31 O HETATM 637 O HOH B 10 4.335 5.767 -4.879 1.00 40.89 O HETATM 638 O HOH B 11 2.044 6.197 -3.348 1.00 45.57 O HETATM 639 O HOH B 12 -4.746 8.581 7.163 1.00 44.40 O HETATM 640 O HOH B 13 -1.214 14.726 6.864 1.00 46.52 O HETATM 641 O HOH B 14 -1.698 -1.204 2.307 1.00 52.99 O HETATM 642 O HOH B 15 -4.404 2.436 6.361 1.00 41.22 O HETATM 643 O HOH B 16 -2.886 4.316 7.059 1.00 54.79 O HETATM 644 O HOH B 17 -5.086 0.723 4.162 1.00 54.93 O HETATM 645 O HOH A 201 16.233 2.345 8.321 1.00 42.31 O HETATM 646 O HOH A 202 5.679 12.430 8.326 1.00 33.39 O HETATM 647 O HOH A 203 -0.934 8.162 8.736 1.00 32.83 O HETATM 648 O HOH A 204 5.965 -4.384 3.397 1.00 34.47 O HETATM 649 O HOH A 205 0.124 -1.068 11.431 1.00 35.27 O HETATM 650 O HOH A 206 1.469 10.184 19.338 1.00 37.19 O HETATM 651 O HOH A 207 -2.471 6.575 10.501 1.00 34.77 O HETATM 652 O HOH A 208 3.356 9.237 21.198 1.00 48.54 O HETATM 653 O HOH A 209 -2.075 4.181 14.202 1.00 37.31 O HETATM 654 O HOH A 210 14.871 8.055 0.974 1.00 48.39 O HETATM 655 O HOH A 211 -4.414 2.965 15.084 1.00 35.94 O HETATM 656 O HOH A 212 -1.742 12.735 18.039 1.00 41.69 O HETATM 657 O HOH A 213 13.513 1.210 1.007 1.00 41.66 O HETATM 658 O HOH A 214 15.725 -2.140 13.558 1.00 46.66 O HETATM 659 O HOH A 215 9.226 15.524 13.242 1.00 44.80 O HETATM 660 O HOH A 216 18.436 8.940 7.708 1.00 50.66 O HETATM 661 O HOH A 217 -3.124 6.630 13.280 1.00 47.27 O HETATM 662 O HOH A 218 -1.580 -1.906 19.470 1.00 49.61 O HETATM 663 O HOH A 219 -6.643 -0.733 15.729 1.00 52.44 O HETATM 664 O HOH A 220 5.182 -2.986 14.374 1.00 54.81 O HETATM 665 O HOH A 221 8.163 -4.139 8.480 1.00 39.92 O HETATM 666 O HOH A 222 -1.397 16.844 16.230 1.00 49.10 O HETATM 667 O HOH A 223 15.703 -3.659 8.289 1.00 50.11 O HETATM 668 O HOH A 224 0.286 -3.675 11.872 1.00 41.31 O HETATM 669 O HOH A 225 -5.079 6.223 9.694 1.00 47.00 O HETATM 670 O HOH A 226 4.353 -1.935 17.006 1.00 48.72 O HETATM 671 O HOH A 227 9.305 13.700 -0.843 1.00 55.43 O HETATM 672 O HOH A 228 -5.502 5.489 12.915 1.00 47.79 O HETATM 673 O HOH A 229 15.443 4.030 -4.672 1.00 52.79 O HETATM 674 O HOH A 230 16.628 16.689 4.562 1.00 60.99 O HETATM 675 O HOH A 231 -1.419 -5.257 13.166 1.00 52.08 O HETATM 676 O HOH A 232 16.363 11.438 17.531 1.00 58.10 O HETATM 677 O HOH A 233 11.587 16.463 11.944 1.00 54.19 O HETATM 678 O HOH A 234 13.674 17.722 8.432 1.00 60.68 O HETATM 679 O HOH A 235 9.644 5.936 -6.795 1.00 53.38 O HETATM 680 O HOH A 236 -5.406 16.889 8.672 1.00 54.69 O HETATM 681 O HOH A 237 -7.016 18.996 7.037 1.00 45.07 O HETATM 682 O HOH A 238 -4.169 20.248 -0.657 1.00 59.45 O HETATM 683 O HOH A 239 17.948 7.763 -2.750 1.00 59.15 O HETATM 684 O HOH A 240 11.925 9.611 18.353 1.00 52.53 O HETATM 685 O HOH A 241 -3.585 0.699 8.048 1.00 43.54 O HETATM 686 O HOH A 242 2.013 14.355 18.569 1.00 45.98 O HETATM 687 O HOH A 243 14.675 3.206 1.769 1.00 51.22 O HETATM 688 O HOH A 244 17.050 8.604 13.306 1.00 53.56 O HETATM 689 O HOH A 245 3.930 8.462 23.488 1.00 49.02 O HETATM 690 O HOH A 246 0.318 -3.161 8.483 1.00 45.62 O HETATM 691 O HOH A 247 -1.976 -4.245 8.689 1.00 56.59 O HETATM 692 O HOH A 248 5.760 14.989 10.726 1.00 58.56 O HETATM 693 O HOH A 249 2.542 -5.135 12.838 1.00 56.83 O HETATM 694 O HOH A 250 -8.620 4.785 13.262 1.00 55.09 O HETATM 695 O HOH A 251 6.754 15.411 7.913 1.00 48.45 O HETATM 696 O HOH A 252 15.880 18.800 2.991 1.00 56.08 O CONECT 115 632 CONECT 135 632 CONECT 136 632 CONECT 180 633 CONECT 451 633 CONECT 452 633 CONECT 632 115 135 136 CONECT 633 180 451 452 657 CONECT 657 633 MASTER 400 0 2 1 6 0 3 6 677 2 9 7 END
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Related entries of code: 2es2
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
3pf4
RCSB PDB
PDBbind
67aa, >3PF4_1|Chains... at 100%
3pf5
RCSB PDB
PDBbind
67aa, >3PF5_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
2es2
Complex Type
Protein-Nucleic Acid
PDBbind Subset
general set
Protein Name
Cold shock protein cspB
Ligand Name
DNA Hexathymidine
EC.Number
E.C.-.-.-.-
Resolution
1.78(Å)
Affinity (Kd/Ki/IC50)
Kd=326nM
Release Year
2006
Protein/NA Sequence
Check fasta file
Primary Reference
J. Mol. Biol. (2006) 360, pp. 702-714
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P32081
Entrez Gene ID
NCBI Entrez Gene ID:
936224
ASD
Information of known allosteric effects of PDB entries
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