USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) HEADER VIRAL PROTEIN 09-JUL-10 2XKM TITLE CONSENSUS STRUCTURE OF PF1 FILAMENTOUS BACTERIOPHAGE FROM X- TITLE 2 RAY FIBRE DIFFRACTION AND SOLID-STATE NMR COMPND MOL_ID: 1; COMPND 2 MOLECULE: CAPSID PROTEIN G8P; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 37-82; COMPND 5 SYNONYM: MAJOR COAT PROTEIN, GENE 8 PROTEIN, G8P, COAT PROTEIN B, COMPND 6 PF1 PHAGE COAT PROTEIN GENE 8 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PHAGE PF1; SOURCE 3 ORGANISM_TAXID: 10871; SOURCE 4 ATCC: 25102-B1 KEYWDS VIRAL PROTEIN, CAPSID PROTEIN, TRANSMEMBRANE, VIRION, VIRUS COAT KEYWDS 2 PROTEIN EXPDTA FIBER DIFFRACTION; SOLID-STATE NMR AUTHOR S.K.STRAUS,W.R.P SCOTT,C.D.SCHWIETERS,D.A.MARVIN REVDAT 2 27-APR-11 2XKM 1 JRNL REVDAT 1 24-NOV-10 2XKM 0 JRNL AUTH S.K.STRAUS,W.R.SCOTT,C.D.SCHWIETERS,D.A.MARVIN JRNL TITL CONSENSUS STRUCTURE OF PF1 FILAMENTOUS BACTERIOPHAGE FROM JRNL TITL 2 X-RAY FIBRE DIFFRACTION AND SOLID-STATE NMR. JRNL REF EUR.BIOPHYS.J. V. 40 221 2011 JRNL REFN ESSN 1432-1017 JRNL PMID 21082179 JRNL DOI 10.1007/S00249-010-0640-9 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH D.S.THIRIOT,A.A.NEVZOROV,S.J.OPELLA REMARK 1 TITL STRUCTURAL BASIS OF THE TEMPERATURE TRANSITION OF PF1 REMARK 1 TITL 2 BACTERIOPHAGE. REMARK 1 REF PROTEIN SCI. V. 14 1064 2005 REMARK 1 REFN ISSN 0961-8368 REMARK 1 PMID 15741342 REMARK 1 DOI 10.1110/PS.041220305 REMARK 1 REFERENCE 2 REMARK 1 AUTH A.GONZALEZ,C.NAVE,D.A.MARVIN REMARK 1 TITL PF1 FILAMENTOUS BACTERIOPHAGE: REFINEMENT OF A MOLECULAR REMARK 1 TITL 2 MODEL BY SIMULATED ANNEALING USING 3.3 ANGSTROMS RESOLUTION REMARK 1 TITL 3 X-RAY FIBRE DIFFRACTION DATA REMARK 1 REF ACTA CRYSTALLOGR.,SECT.D V. 51 792 1995 REMARK 1 REFN ISSN 0907-4449 REMARK 1 DOI 10.1107/S0907444995003027 REMARK 1 REFERENCE 3 REMARK 1 AUTH S.K.STRAUS,W.R.P.SCOTT,D.A.MARVIN REMARK 1 TITL THE HAND OF THE FILAMENTOUS BACTERIOPHAGE HELIX. REMARK 1 REF EUR.BIOPHYS.J. V. 37 1077 2008 REMARK 1 REFN ISSN 0175-7571 REMARK 1 PMID 18421454 REMARK 1 DOI 10.1007/S00249-008-0327-7 REMARK 1 REFERENCE 4 REMARK 1 AUTH D.A.MARVIN REMARK 1 TITL DYNAMICS OF TELESCOPING INOVIRUS: A MECHANISM FOR ASSEMBLY REMARK 1 TITL 2 AT MEMBRANE ADHESIONS. REMARK 1 REF INT.J.BIOL.MACROMOL. V. 11 159 1989 REMARK 1 REFN ISSN 0141-8130 REMARK 1 PMID 2489076 REMARK 2 REMARK 2 RESOLUTION. 3.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR-NIH REMARK 3 AUTHORS : BRUNGER,SCHWIETERS,KUSZEWSKI,TJANDRA,CLORE REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.6 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 12 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.8 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 0 REMARK 3 NUMBER OF REFLECTIONS : 3548 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NONE REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL 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 : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL 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 : 322 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 0 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) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.013 REMARK 3 BOND ANGLES (DEGREES) : 1.6 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 GROUP 2 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 2 B-FACTOR (A**2) : NULL ; NULL REMARK 3 GROUP 3 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 3 B-FACTOR (A**2) : NULL ; NULL REMARK 3 GROUP 4 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 4 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2XKM COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 09-JUL-10. REMARK 100 THE PDBE ID CODE IS EBI-44421. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : 277 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 3548 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.60 REMARK 200 RESOLUTION RANGE LOW (A) : 12.00 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.8 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 0.0 REMARK 200 DATA REDUNDANCY : 0 REMARK 200 R MERGE (I) : 0.00 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER REMARK 200 SOFTWARE USED: XPLOR-NIH REMARK 200 STARTING MODEL: PDB ENTRY 4IFM REMARK 200 REMARK 200 REMARK: NONE REMARK 205 REMARK 205 FIBER DIFFRACTION REMARK 205 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM FIBER REMARK 205 DIFFRACTION DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE REMARK 205 THAT CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE REMARK 205 VALUES ON THESE RECORDS ARE MEANINGLESS. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 273 REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : OTHER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XPLOR-NIH REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS REFINED FROM PDB 4IFM USING THE REMARK 210 PISEMA DATA PUBLISHED IN REFERENCE 1 REMARK 217 REMARK 217 SOLID STATE NMR STUDY REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 217 THESE RECORDS ARE MEANINGLESS. REMARK 285 REMARK 285 CRYST1 REMARK 285 THE ANALOGUE OF THE CRYSTALLOGRAPHIC SPACE GROUP FOR REMARK 285 HELICAL STRUCTURES IS THE LINE GROUP (A.KLUG, F.H.C.CRICK, REMARK 285 H.W.WYCKOFF, ACTA CRYSTALLOG. V.11, 199, 1958). THE REMARK 285 LINE GROUP OF PF1 IS S. THE UNIT CELL DIMENSIONS ARE THE REMARK 285 HELIX PARAMETERS (UNIT TWIST TAU, UNIT HEIGHT P). REMARK 285 REMARK 285 THE INDEXING OF UNITS ALONG THE BASIC HELIX IS ILLUSTRATED REMARK 285 IN REFERENCES 3 AND 4. TO GENERATE COORDINATES X(K), Y(K), Z(K) REMARK 285 OF UNIT K FROM THE GIVEN COORDINATES X(0), Y(0), Z(0) OF REMARK 285 UNIT 0 IN A UNIT CELL WITH HELIX PARAMETERS REMARK 285 (TAU, P) = (65.915, 3.05), REMARK 285 APPLY THE MATRIX AND VECTOR: REMARK 285 REMARK 285 | COS(TAU*K) -SIN(TAU*K) 0 | | 0 | REMARK 285 | SIN(TAU*K) COS(TAU*K) 0 | + | 0 | REMARK 285 | 0 0 1 | | P*K | REMARK 285 REMARK 285 THE NEIGHBORS IN CONTACT WITH UNIT 0 ARE UNITS REMARK 285 K = +/-1, +/-5, +/-6, +/-11 AND +/-17. REMARK 285 THESE SYMMETRY-RELATED COPIES ARE USED TO DETERMINE INTERCHAIN REMARK 285 NON-BONDED CONTACTS DURING THE REFINEMENT. 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 DETAILS: THE ASSEMBLY REPRESENTED IN THIS ENTRY HAS REGULAR REMARK 300 HELICAL SYMMETRY WITH THE FOLLOWING PARAMETERS: REMARK 300 ROTATION PER SUBUNIT (TWIST) = 65.915 DEGREES REMARK 300 RISE PER SUBUNIT (HEIGHT) = 3.05 ANGSTROMS REMARK 300 COORDINATES ARE GIVEN FOR A SINGLE ASYMMETRIC UNIT OF THE REMARK 300 COAT PROTEIN ASSEMBLY. THE COMPLETE PROTEIN ASSEMBLY REMARK 300 CONTAINS SEVERAL THOUSAND ASYMMETRIC UNITS; THE EXACT REMARK 300 NUMBER DEPENDS ON THE LENGTH OF THE DNA. THE PROTEIN REMARK 300 ASSEMBLY FORMS A CYLINDRICAL SHELL SURROUNDING A DNA CORE. 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 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 0.759782 0.650178 0.000000 0.00000 REMARK 350 BIOMT2 1 -0.650178 0.759782 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 -51.85000 REMARK 350 BIOMT1 2 0.903635 -0.428304 0.000000 0.00000 REMARK 350 BIOMT2 2 0.428304 0.903635 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 -48.80000 REMARK 350 BIOMT1 3 -0.022251 -0.999752 0.000000 0.00000 REMARK 350 BIOMT2 3 0.999752 -0.022251 0.000000 0.00000 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 -45.75000 REMARK 350 BIOMT1 4 -0.921795 -0.387676 0.000000 0.00000 REMARK 350 BIOMT2 4 0.387676 -0.921795 0.000000 0.00000 REMARK 350 BIOMT3 4 0.000000 0.000000 1.000000 -42.70000 REMARK 350 BIOMT1 5 -0.730103 0.683337 0.000000 0.00000 REMARK 350 BIOMT2 5 -0.683337 -0.730103 0.000000 0.00000 REMARK 350 BIOMT3 5 0.000000 0.000000 1.000000 -39.65000 REMARK 350 BIOMT1 6 0.325898 0.945405 0.000000 0.00000 REMARK 350 BIOMT2 6 -0.945405 0.325898 0.000000 0.00000 REMARK 350 BIOMT3 6 0.000000 0.000000 1.000000 -36.60000 REMARK 350 BIOMT1 7 0.996095 0.088286 0.000000 0.00000 REMARK 350 BIOMT2 7 -0.088286 0.996095 0.000000 0.00000 REMARK 350 BIOMT3 7 0.000000 0.000000 1.000000 -33.55000 REMARK 350 BIOMT1 8 0.487098 -0.873347 0.000000 0.00000 REMARK 350 BIOMT2 8 0.873347 0.487098 0.000000 0.00000 REMARK 350 BIOMT3 8 0.000000 0.000000 1.000000 -30.50000 REMARK 350 BIOMT1 9 -0.598534 -0.801097 0.000000 0.00000 REMARK 350 BIOMT2 9 0.801097 -0.598534 0.000000 0.00000 REMARK 350 BIOMT3 9 0.000000 0.000000 1.000000 -27.45000 REMARK 350 BIOMT1 10 -0.975611 0.219506 0.000000 0.00000 REMARK 350 BIOMT2 10 -0.219506 -0.975611 0.000000 0.00000 REMARK 350 BIOMT3 10 0.000000 0.000000 1.000000 -24.40000 REMARK 350 BIOMT1 11 -0.197743 0.980254 0.000000 0.00000 REMARK 350 BIOMT2 11 -0.980254 -0.197743 0.000000 0.00000 REMARK 350 BIOMT3 11 0.000000 0.000000 1.000000 -21.35000 REMARK 350 BIOMT1 12 0.814217 0.580561 0.000000 0.00000 REMARK 350 BIOMT2 12 -0.580561 0.814217 0.000000 0.00000 REMARK 350 BIOMT3 12 0.000000 0.000000 1.000000 -18.30000 REMARK 350 BIOMT1 13 0.862293 -0.506410 0.000000 0.00000 REMARK 350 BIOMT2 13 0.506410 0.862293 0.000000 0.00000 REMARK 350 BIOMT3 13 0.000000 0.000000 1.000000 -15.25000 REMARK 350 BIOMT1 14 -0.110428 -0.993884 0.000000 0.00000 REMARK 350 BIOMT2 14 0.993884 -0.110428 0.000000 0.00000 REMARK 350 BIOMT3 14 0.000000 0.000000 1.000000 -12.20000 REMARK 350 BIOMT1 15 -0.952422 -0.304781 0.000000 0.00000 REMARK 350 BIOMT2 15 0.304781 -0.952422 0.000000 0.00000 REMARK 350 BIOMT3 15 0.000000 0.000000 1.000000 -9.15000 REMARK 350 BIOMT1 16 -0.666923 0.745127 0.000000 0.00000 REMARK 350 BIOMT2 16 -0.745127 -0.666923 0.000000 0.00000 REMARK 350 BIOMT3 16 0.000000 0.000000 1.000000 -6.10000 REMARK 350 BIOMT1 17 0.408091 0.912941 0.000000 0.00000 REMARK 350 BIOMT2 17 -0.912941 0.408091 0.000000 0.00000 REMARK 350 BIOMT3 17 0.000000 0.000000 1.000000 -3.05000 REMARK 350 BIOMT1 18 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 18 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 18 0.000000 0.000000 1.000000 -0.00000 REMARK 350 BIOMT1 19 0.408091 -0.912941 0.000000 0.00000 REMARK 350 BIOMT2 19 0.912941 0.408091 0.000000 0.00000 REMARK 350 BIOMT3 19 0.000000 0.000000 1.000000 3.05000 REMARK 350 BIOMT1 20 -0.666923 -0.745127 0.000000 0.00000 REMARK 350 BIOMT2 20 0.745127 -0.666923 0.000000 0.00000 REMARK 350 BIOMT3 20 0.000000 0.000000 1.000000 6.10000 REMARK 350 BIOMT1 21 -0.952422 0.304781 0.000000 0.00000 REMARK 350 BIOMT2 21 -0.304781 -0.952422 0.000000 0.00000 REMARK 350 BIOMT3 21 0.000000 0.000000 1.000000 9.15000 REMARK 350 BIOMT1 22 -0.110428 0.993884 0.000000 0.00000 REMARK 350 BIOMT2 22 -0.993884 -0.110428 0.000000 0.00000 REMARK 350 BIOMT3 22 0.000000 0.000000 1.000000 12.20000 REMARK 350 BIOMT1 23 0.862293 0.506410 0.000000 0.00000 REMARK 350 BIOMT2 23 -0.506410 0.862293 0.000000 0.00000 REMARK 350 BIOMT3 23 0.000000 0.000000 1.000000 15.25000 REMARK 350 BIOMT1 24 0.814217 -0.580561 0.000000 0.00000 REMARK 350 BIOMT2 24 0.580561 0.814217 0.000000 0.00000 REMARK 350 BIOMT3 24 0.000000 0.000000 1.000000 18.30000 REMARK 350 BIOMT1 25 -0.197743 -0.980254 0.000000 0.00000 REMARK 350 BIOMT2 25 0.980254 -0.197743 0.000000 0.00000 REMARK 350 BIOMT3 25 0.000000 0.000000 1.000000 21.35000 REMARK 350 BIOMT1 26 -0.975611 -0.219506 0.000000 0.00000 REMARK 350 BIOMT2 26 0.219506 -0.975611 0.000000 0.00000 REMARK 350 BIOMT3 26 0.000000 0.000000 1.000000 24.40000 REMARK 350 BIOMT1 27 -0.598534 0.801097 0.000000 0.00000 REMARK 350 BIOMT2 27 -0.801097 -0.598534 0.000000 0.00000 REMARK 350 BIOMT3 27 0.000000 0.000000 1.000000 27.45000 REMARK 350 BIOMT1 28 0.487098 0.873347 0.000000 0.00000 REMARK 350 BIOMT2 28 -0.873347 0.487098 0.000000 0.00000 REMARK 350 BIOMT3 28 0.000000 0.000000 1.000000 30.50000 REMARK 350 BIOMT1 29 0.996095 -0.088286 0.000000 0.00000 REMARK 350 BIOMT2 29 0.088286 0.996095 0.000000 0.00000 REMARK 350 BIOMT3 29 0.000000 0.000000 1.000000 33.55000 REMARK 350 BIOMT1 30 0.325898 -0.945405 0.000000 0.00000 REMARK 350 BIOMT2 30 0.945405 0.325898 0.000000 0.00000 REMARK 350 BIOMT3 30 0.000000 0.000000 1.000000 36.60000 REMARK 350 BIOMT1 31 -0.730103 -0.683337 0.000000 0.00000 REMARK 350 BIOMT2 31 0.683337 -0.730103 0.000000 0.00000 REMARK 350 BIOMT3 31 0.000000 0.000000 1.000000 39.65000 REMARK 350 BIOMT1 32 -0.921795 0.387676 0.000000 0.00000 REMARK 350 BIOMT2 32 -0.387676 -0.921795 0.000000 0.00000 REMARK 350 BIOMT3 32 0.000000 0.000000 1.000000 42.70000 REMARK 350 BIOMT1 33 -0.022251 0.999752 0.000000 0.00000 REMARK 350 BIOMT2 33 -0.999752 -0.022251 0.000000 0.00000 REMARK 350 BIOMT3 33 0.000000 0.000000 1.000000 45.75000 REMARK 350 BIOMT1 34 0.903635 0.428304 0.000000 0.00000 REMARK 350 BIOMT2 34 -0.428304 0.903635 0.000000 0.00000 REMARK 350 BIOMT3 34 0.000000 0.000000 1.000000 48.80000 REMARK 350 BIOMT1 35 0.759782 -0.650178 0.000000 0.00000 REMARK 350 BIOMT2 35 0.650178 0.759782 0.000000 0.00000 REMARK 350 BIOMT3 35 0.000000 0.000000 1.000000 51.85000 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 VAL A 2 146.94 170.28 REMARK 500 THR A 5 40.90 -106.27 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1PJF RELATED DB: PDB REMARK 900 SOLID STATE NMR STRUCTURE OF THE PF1 MAJOR REMARK 900 COAT PROTEIN INMAGNETICALLY ALIGNED REMARK 900 BACTERIOPHAGE REMARK 900 RELATED ID: 1IFN RELATED DB: PDB REMARK 900 TWO FORMS OF PF1 INOVIRUS: X-RAY REMARK 900 DIFFRACTION STUDIES ON ASTRUCTURAL PHASE REMARK 900 TRANSITION AND A CALCULATED LIBRATION REMARK 900 RELATED ID: 3IFM RELATED DB: PDB REMARK 900 RELATED ID: 1QL1 RELATED DB: PDB REMARK 900 INOVIRUS (FILAMENTOUS BACTERIOPHAGE) STRAIN PF1 REMARK 900 MAJOR COAT PROTEIN ASSEMBLY REMARK 900 RELATED ID: 1PFI RELATED DB: PDB REMARK 900 RELATED ID: 1IFM RELATED DB: PDB REMARK 900 RELATED ID: 1QL2 RELATED DB: PDB REMARK 900 INOVIRUS (FILAMENTOUS BACTERIOPHAGE) STRAIN PF1 REMARK 900 MAJOR COAT PROTEIN ASSEMBLY REMARK 900 RELATED ID: 2IFM RELATED DB: PDB REMARK 900 RELATED ID: 4IFM RELATED DB: PDB REMARK 900 RELATED ID: 2IFN RELATED DB: PDB DBREF 2XKM A 1 46 UNP P03621 CAPSD_BPPF1 37 82 SEQRES 1 A 46 GLY VAL ILE ASP THR SER ALA VAL GLU SER ALA ILE THR SEQRES 2 A 46 ASP GLY GLN GLY ASP MET LYS ALA ILE GLY GLY TYR ILE SEQRES 3 A 46 VAL GLY ALA LEU VAL ILE LEU ALA VAL ALA GLY LEU ILE SEQRES 4 A 46 TYR SER MET LEU ARG LYS ALA HELIX 1 1 THR A 5 ALA A 46 1 42 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0512 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -32:sc= 0.922 USER MOD Single : A 13 THR OG1 : rot 86:sc= 1.22 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.508 F(o=-1.8,f=-0.51) USER MOD Single : A 19 MET CE :methyl 161:sc=-0.00128 (180deg=-0.316) USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= -0.517 (180deg=-0.533) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.212 -22.996 67.960 1.00 99.00 N ATOM 2 CA GLY A 1 15.527 -22.116 66.956 1.00 99.00 C ATOM 3 C GLY A 1 15.510 -22.741 65.578 1.00 99.00 C ATOM 4 O GLY A 1 16.384 -23.535 65.273 1.00 99.00 O ATOM 0 H1 GLY A 1 15.517 -23.336 68.655 1.00 99.00 H new ATOM 0 H2 GLY A 1 16.641 -23.809 67.474 1.00 99.00 H new ATOM 0 H3 GLY A 1 16.953 -22.454 68.448 1.00 99.00 H new ATOM 0 HA2 GLY A 1 14.504 -21.923 67.280 1.00 99.00 H new ATOM 0 HA3 GLY A 1 16.034 -21.152 66.912 1.00 99.00 H new ATOM 10 N VAL A 2 14.458 -22.443 64.755 1.00 44.81 N ATOM 11 CA VAL A 2 14.180 -22.983 63.416 1.00 44.81 C ATOM 12 C VAL A 2 12.796 -22.613 62.871 1.00 44.81 C ATOM 13 O VAL A 2 11.822 -22.508 63.622 1.00 44.81 O ATOM 14 CB VAL A 2 14.315 -24.508 63.400 1.00 56.25 C ATOM 15 CG1 VAL A 2 13.119 -25.186 64.078 1.00 56.25 C ATOM 16 CG2 VAL A 2 14.462 -25.002 61.989 1.00 56.25 C ATOM 0 H VAL A 2 13.744 -21.774 65.043 1.00 44.81 H new ATOM 0 HA VAL A 2 14.925 -22.522 62.768 1.00 44.81 H new ATOM 0 HB VAL A 2 15.210 -24.769 63.965 1.00 56.25 H new ATOM 0 HG11 VAL A 2 13.249 -26.268 64.048 1.00 56.25 H new ATOM 0 HG12 VAL A 2 13.054 -24.857 65.115 1.00 56.25 H new ATOM 0 HG13 VAL A 2 12.202 -24.916 63.554 1.00 56.25 H new ATOM 0 HG21 VAL A 2 14.557 -26.088 61.992 1.00 56.25 H new ATOM 0 HG22 VAL A 2 13.584 -24.716 61.410 1.00 56.25 H new ATOM 0 HG23 VAL A 2 15.352 -24.561 61.540 1.00 56.25 H new ATOM 26 N ILE A 3 12.727 -22.447 61.560 1.00 48.49 N ATOM 27 CA ILE A 3 11.567 -22.126 60.735 1.00 48.49 C ATOM 28 C ILE A 3 11.630 -23.125 59.577 1.00 48.49 C ATOM 29 O ILE A 3 12.583 -23.891 59.526 1.00 48.49 O ATOM 30 CB ILE A 3 11.563 -20.660 60.229 1.00 47.58 C ATOM 31 CG1 ILE A 3 11.561 -19.732 61.426 1.00 47.58 C ATOM 32 CG2 ILE A 3 10.347 -20.395 59.350 1.00 47.58 C ATOM 33 CD1 ILE A 3 11.541 -18.251 61.094 1.00 47.58 C ATOM 0 H ILE A 3 13.565 -22.543 60.987 1.00 48.49 H new ATOM 0 HA ILE A 3 10.643 -22.206 61.308 1.00 48.49 H new ATOM 0 HB ILE A 3 12.453 -20.483 59.626 1.00 47.58 H new ATOM 0 HG12 ILE A 3 10.692 -19.962 62.043 1.00 47.58 H new ATOM 0 HG13 ILE A 3 12.444 -19.941 62.029 1.00 47.58 H new ATOM 0 HG21 ILE A 3 10.365 -19.361 59.006 1.00 47.58 H new ATOM 0 HG22 ILE A 3 10.367 -21.064 58.489 1.00 47.58 H new ATOM 0 HG23 ILE A 3 9.438 -20.571 59.924 1.00 47.58 H new ATOM 0 HD11 ILE A 3 11.541 -17.671 62.017 1.00 47.58 H new ATOM 0 HD12 ILE A 3 12.423 -17.998 60.506 1.00 47.58 H new ATOM 0 HD13 ILE A 3 10.644 -18.019 60.520 1.00 47.58 H new ATOM 45 N ASP A 4 10.660 -23.191 58.647 1.00 82.76 N ATOM 46 CA ASP A 4 10.704 -24.164 57.582 1.00 82.76 C ATOM 47 C ASP A 4 10.264 -23.547 56.249 1.00 82.76 C ATOM 48 O ASP A 4 9.064 -23.385 55.992 1.00 82.76 O ATOM 49 CB ASP A 4 9.810 -25.377 57.928 1.00 99.00 C ATOM 50 CG ASP A 4 10.298 -26.232 59.104 1.00 99.00 C ATOM 51 OD1 ASP A 4 11.485 -26.185 59.424 1.00 99.00 O ATOM 52 OD2 ASP A 4 9.474 -26.963 59.686 1.00 99.00 O ATOM 0 H ASP A 4 9.846 -22.577 58.626 1.00 82.76 H new ATOM 0 HA ASP A 4 11.735 -24.500 57.476 1.00 82.76 H new ATOM 0 HB2 ASP A 4 8.806 -25.016 58.153 1.00 99.00 H new ATOM 0 HB3 ASP A 4 9.730 -26.012 57.046 1.00 99.00 H new ATOM 57 N THR A 5 11.229 -23.252 55.375 1.00 2.00 N ATOM 58 CA THR A 5 10.900 -22.706 54.047 1.00 2.00 C ATOM 59 C THR A 5 11.132 -23.826 53.071 1.00 2.00 C ATOM 60 O THR A 5 11.749 -23.678 52.020 1.00 2.00 O ATOM 61 CB THR A 5 11.753 -21.463 53.714 1.00 21.98 C ATOM 62 OG1 THR A 5 11.577 -20.453 54.707 1.00 21.98 O ATOM 63 CG2 THR A 5 11.399 -20.825 52.381 1.00 21.98 C ATOM 0 H THR A 5 12.226 -23.377 55.552 1.00 2.00 H new ATOM 0 HA THR A 5 9.867 -22.361 54.006 1.00 2.00 H new ATOM 0 HB THR A 5 12.780 -21.827 53.675 1.00 21.98 H new ATOM 0 HG1 THR A 5 12.126 -19.673 54.481 1.00 21.98 H new ATOM 0 HG21 THR A 5 12.037 -19.958 52.212 1.00 21.98 H new ATOM 0 HG22 THR A 5 11.550 -21.548 51.580 1.00 21.98 H new ATOM 0 HG23 THR A 5 10.355 -20.511 52.394 1.00 21.98 H new ATOM 71 N SER A 6 10.692 -24.977 53.566 1.00 36.97 N ATOM 72 CA SER A 6 10.901 -26.234 52.892 1.00 36.97 C ATOM 73 C SER A 6 9.686 -26.429 52.005 1.00 36.97 C ATOM 74 O SER A 6 9.767 -26.863 50.870 1.00 36.97 O ATOM 75 CB SER A 6 11.037 -27.381 53.907 1.00 69.79 C ATOM 76 OG SER A 6 12.197 -27.213 54.701 1.00 69.79 O ATOM 0 H SER A 6 10.182 -25.055 54.446 1.00 36.97 H new ATOM 0 HA SER A 6 11.822 -26.231 52.309 1.00 36.97 H new ATOM 0 HB2 SER A 6 10.155 -27.414 54.546 1.00 69.79 H new ATOM 0 HB3 SER A 6 11.085 -28.335 53.381 1.00 69.79 H new ATOM 0 HG SER A 6 12.265 -27.952 55.341 1.00 69.79 H new ATOM 82 N ALA A 7 8.553 -26.049 52.618 1.00 8.00 N ATOM 83 CA ALA A 7 7.239 -26.111 52.011 1.00 8.00 C ATOM 84 C ALA A 7 7.107 -25.094 50.901 1.00 8.00 C ATOM 85 O ALA A 7 6.403 -25.317 49.897 1.00 8.00 O ATOM 86 CB ALA A 7 6.174 -25.856 53.055 1.00 23.09 C ATOM 0 H ALA A 7 8.539 -25.684 53.570 1.00 8.00 H new ATOM 0 HA ALA A 7 7.109 -27.107 51.589 1.00 8.00 H new ATOM 0 HB1 ALA A 7 5.189 -25.904 52.590 1.00 23.09 H new ATOM 0 HB2 ALA A 7 6.243 -26.612 53.837 1.00 23.09 H new ATOM 0 HB3 ALA A 7 6.321 -24.868 53.491 1.00 23.09 H new ATOM 92 N VAL A 8 7.795 -23.958 51.073 1.00 23.96 N ATOM 93 CA VAL A 8 7.763 -22.893 50.094 1.00 23.96 C ATOM 94 C VAL A 8 8.495 -23.330 48.836 1.00 23.96 C ATOM 95 O VAL A 8 8.069 -23.057 47.721 1.00 23.96 O ATOM 96 CB VAL A 8 8.428 -21.601 50.633 1.00 2.00 C ATOM 97 CG1 VAL A 8 8.512 -20.526 49.541 1.00 2.00 C ATOM 98 CG2 VAL A 8 7.680 -21.086 51.858 1.00 2.00 C ATOM 0 H VAL A 8 8.378 -23.764 51.887 1.00 23.96 H new ATOM 0 HA VAL A 8 6.717 -22.680 49.874 1.00 23.96 H new ATOM 0 HB VAL A 8 9.447 -21.842 50.935 1.00 2.00 H new ATOM 0 HG11 VAL A 8 8.983 -19.631 49.947 1.00 2.00 H new ATOM 0 HG12 VAL A 8 9.105 -20.901 48.706 1.00 2.00 H new ATOM 0 HG13 VAL A 8 7.508 -20.282 49.193 1.00 2.00 H new ATOM 0 HG21 VAL A 8 8.161 -20.178 52.223 1.00 2.00 H new ATOM 0 HG22 VAL A 8 6.647 -20.866 51.588 1.00 2.00 H new ATOM 0 HG23 VAL A 8 7.697 -21.845 52.640 1.00 2.00 H new ATOM 108 N GLU A 9 9.620 -24.005 49.042 1.00 16.67 N ATOM 109 CA GLU A 9 10.363 -24.426 47.865 1.00 16.67 C ATOM 110 C GLU A 9 9.523 -25.347 46.992 1.00 16.67 C ATOM 111 O GLU A 9 9.518 -25.217 45.746 1.00 16.67 O ATOM 112 CB GLU A 9 11.645 -25.167 48.278 1.00 57.08 C ATOM 113 CG GLU A 9 12.653 -24.312 49.038 1.00 57.08 C ATOM 114 CD GLU A 9 13.945 -25.046 49.360 1.00 57.08 C ATOM 115 OE1 GLU A 9 14.030 -26.257 49.095 1.00 57.08 O ATOM 116 OE2 GLU A 9 14.868 -24.400 49.884 1.00 57.08 O ATOM 0 H GLU A 9 10.016 -24.258 49.947 1.00 16.67 H new ATOM 0 HA GLU A 9 10.620 -23.531 47.299 1.00 16.67 H new ATOM 0 HB2 GLU A 9 11.372 -26.021 48.898 1.00 57.08 H new ATOM 0 HB3 GLU A 9 12.125 -25.563 47.383 1.00 57.08 H new ATOM 0 HG2 GLU A 9 12.885 -23.425 48.448 1.00 57.08 H new ATOM 0 HG3 GLU A 9 12.199 -23.967 49.967 1.00 57.08 H new ATOM 123 N SER A 10 8.797 -26.279 47.622 1.00 2.00 N ATOM 124 CA SER A 10 7.972 -27.182 46.856 1.00 2.00 C ATOM 125 C SER A 10 6.800 -26.461 46.191 1.00 2.00 C ATOM 126 O SER A 10 6.481 -26.735 45.040 1.00 2.00 O ATOM 127 CB SER A 10 7.459 -28.296 47.749 1.00 33.45 C ATOM 128 OG SER A 10 6.536 -27.804 48.717 1.00 33.45 O ATOM 0 H SER A 10 8.772 -26.416 48.632 1.00 2.00 H new ATOM 0 HA SER A 10 8.590 -27.603 46.063 1.00 2.00 H new ATOM 0 HB2 SER A 10 6.976 -29.060 47.139 1.00 33.45 H new ATOM 0 HB3 SER A 10 8.298 -28.775 48.254 1.00 33.45 H new ATOM 0 HG SER A 10 6.777 -26.886 48.961 1.00 33.45 H new ATOM 134 N ALA A 11 6.153 -25.517 46.889 1.00 2.00 N ATOM 135 CA ALA A 11 5.028 -24.731 46.355 1.00 2.00 C ATOM 136 C ALA A 11 5.412 -23.748 45.211 1.00 2.00 C ATOM 137 O ALA A 11 4.769 -23.718 44.163 1.00 2.00 O ATOM 138 CB ALA A 11 4.415 -23.983 47.548 1.00 60.89 C ATOM 0 H ALA A 11 6.397 -25.274 47.849 1.00 2.00 H new ATOM 0 HA ALA A 11 4.317 -25.411 45.885 1.00 2.00 H new ATOM 0 HB1 ALA A 11 3.572 -23.382 47.206 1.00 60.89 H new ATOM 0 HB2 ALA A 11 4.070 -24.703 48.290 1.00 60.89 H new ATOM 0 HB3 ALA A 11 5.167 -23.333 47.995 1.00 60.89 H new ATOM 144 N ILE A 12 6.492 -22.994 45.393 1.00 20.10 N ATOM 145 CA ILE A 12 6.965 -22.077 44.315 1.00 20.10 C ATOM 146 C ILE A 12 7.316 -22.824 43.020 1.00 20.10 C ATOM 147 O ILE A 12 7.086 -22.339 41.903 1.00 20.10 O ATOM 148 CB ILE A 12 8.165 -21.192 44.766 1.00 2.00 C ATOM 149 CG1 ILE A 12 7.708 -20.152 45.831 1.00 2.00 C ATOM 150 CG2 ILE A 12 8.866 -20.537 43.594 1.00 2.00 C ATOM 151 CD1 ILE A 12 8.808 -19.246 46.351 1.00 2.00 C ATOM 0 H ILE A 12 7.054 -22.985 46.244 1.00 20.10 H new ATOM 0 HA ILE A 12 6.122 -21.418 44.107 1.00 20.10 H new ATOM 0 HB ILE A 12 8.903 -21.845 45.232 1.00 2.00 H new ATOM 0 HG12 ILE A 12 6.921 -19.533 45.399 1.00 2.00 H new ATOM 0 HG13 ILE A 12 7.268 -20.686 46.673 1.00 2.00 H new ATOM 0 HG21 ILE A 12 9.695 -19.931 43.959 1.00 2.00 H new ATOM 0 HG22 ILE A 12 9.247 -21.306 42.922 1.00 2.00 H new ATOM 0 HG23 ILE A 12 8.161 -19.902 43.057 1.00 2.00 H new ATOM 0 HD11 ILE A 12 8.394 -18.557 47.087 1.00 2.00 H new ATOM 0 HD12 ILE A 12 9.587 -19.850 46.817 1.00 2.00 H new ATOM 0 HD13 ILE A 12 9.235 -18.680 45.523 1.00 2.00 H new ATOM 163 N THR A 13 7.837 -23.985 43.217 1.00 2.00 N ATOM 164 CA THR A 13 8.174 -24.770 42.025 1.00 2.00 C ATOM 165 C THR A 13 6.894 -24.990 41.230 1.00 2.00 C ATOM 166 O THR A 13 6.881 -24.903 40.008 1.00 2.00 O ATOM 167 CB THR A 13 8.835 -26.081 42.397 1.00 34.92 C ATOM 168 OG1 THR A 13 10.024 -25.850 43.118 1.00 34.92 O ATOM 169 CG2 THR A 13 9.181 -26.939 41.205 1.00 34.92 C ATOM 0 H THR A 13 8.039 -24.413 44.120 1.00 2.00 H new ATOM 0 HA THR A 13 8.896 -24.229 41.414 1.00 2.00 H new ATOM 0 HB THR A 13 8.101 -26.613 43.002 1.00 34.92 H new ATOM 0 HG1 THR A 13 9.815 -25.753 44.071 1.00 34.92 H new ATOM 0 HG21 THR A 13 9.651 -27.862 41.545 1.00 34.92 H new ATOM 0 HG22 THR A 13 8.272 -27.177 40.652 1.00 34.92 H new ATOM 0 HG23 THR A 13 9.870 -26.399 40.556 1.00 34.92 H new ATOM 177 N ASP A 14 5.827 -25.287 41.971 1.00 2.00 N ATOM 178 CA ASP A 14 4.553 -25.518 41.307 1.00 2.00 C ATOM 179 C ASP A 14 4.166 -24.267 40.517 1.00 2.00 C ATOM 180 O ASP A 14 3.699 -24.360 39.375 1.00 2.00 O ATOM 181 CB ASP A 14 3.465 -25.804 42.331 1.00 78.30 C ATOM 182 CG ASP A 14 3.781 -26.993 43.220 1.00 78.30 C ATOM 183 OD1 ASP A 14 4.503 -27.907 42.774 1.00 78.30 O ATOM 184 OD2 ASP A 14 3.318 -27.000 44.378 1.00 78.30 O ATOM 0 H ASP A 14 5.818 -25.370 42.988 1.00 2.00 H new ATOM 0 HA ASP A 14 4.654 -26.375 40.641 1.00 2.00 H new ATOM 0 HB2 ASP A 14 3.319 -24.921 42.954 1.00 78.30 H new ATOM 0 HB3 ASP A 14 2.524 -25.986 41.811 1.00 78.30 H new ATOM 189 N GLY A 15 4.324 -23.094 41.128 1.00 16.94 N ATOM 190 CA GLY A 15 3.936 -21.889 40.427 1.00 16.94 C ATOM 191 C GLY A 15 4.694 -21.794 39.137 1.00 16.94 C ATOM 192 O GLY A 15 4.143 -21.500 38.066 1.00 16.94 O ATOM 0 H GLY A 15 4.702 -22.961 42.066 1.00 16.94 H new ATOM 0 HA2 GLY A 15 2.864 -21.899 40.231 1.00 16.94 H new ATOM 0 HA3 GLY A 15 4.139 -21.015 41.045 1.00 16.94 H new ATOM 196 N GLN A 16 5.972 -22.055 39.267 1.00 2.00 N ATOM 197 CA GLN A 16 6.835 -22.003 38.117 1.00 2.00 C ATOM 198 C GLN A 16 6.358 -22.958 37.115 1.00 2.00 C ATOM 199 O GLN A 16 6.449 -22.640 35.926 1.00 2.00 O ATOM 200 CB GLN A 16 8.246 -22.414 38.377 1.00 14.70 C ATOM 201 CG GLN A 16 9.017 -21.545 39.324 1.00 14.70 C ATOM 202 CD GLN A 16 10.364 -22.158 39.581 1.00 14.70 C ATOM 203 OE1 GLN A 16 10.514 -22.676 40.774 1.00 14.70 O flip ATOM 204 NE2 GLN A 16 11.242 -22.187 38.728 1.00 14.70 N flip ATOM 0 H GLN A 16 6.430 -22.302 40.144 1.00 2.00 H new ATOM 0 HA GLN A 16 6.814 -20.959 37.804 1.00 2.00 H new ATOM 0 HB2 GLN A 16 8.241 -23.431 38.769 1.00 14.70 H new ATOM 0 HB3 GLN A 16 8.777 -22.442 37.426 1.00 14.70 H new ATOM 0 HG2 GLN A 16 9.134 -20.546 38.904 1.00 14.70 H new ATOM 0 HG3 GLN A 16 8.471 -21.435 40.261 1.00 14.70 H new ATOM 0 HE21 GLN A 16 11.077 -21.769 37.812 1.00 14.70 H new ATOM 0 HE22 GLN A 16 12.138 -22.629 38.933 1.00 14.70 H new ATOM 213 N GLY A 17 5.877 -24.182 37.469 1.00 9.87 N ATOM 214 CA GLY A 17 5.451 -25.173 36.566 1.00 9.87 C ATOM 215 C GLY A 17 4.273 -24.817 35.771 1.00 9.87 C ATOM 216 O GLY A 17 4.390 -24.939 34.556 1.00 9.87 O ATOM 0 H GLY A 17 5.791 -24.471 38.443 1.00 9.87 H new ATOM 0 HA2 GLY A 17 6.273 -25.404 35.888 1.00 9.87 H new ATOM 0 HA3 GLY A 17 5.233 -26.083 37.124 1.00 9.87 H new ATOM 220 N ASP A 18 3.096 -24.283 36.259 1.00 2.04 N ATOM 221 CA ASP A 18 1.912 -23.798 35.619 1.00 2.04 C ATOM 222 C ASP A 18 2.184 -22.623 34.743 1.00 2.04 C ATOM 223 O ASP A 18 1.586 -22.490 33.690 1.00 2.04 O ATOM 224 CB ASP A 18 0.896 -23.385 36.740 1.00 54.44 C ATOM 225 CG ASP A 18 0.370 -24.543 37.574 1.00 54.44 C ATOM 226 OD1 ASP A 18 0.392 -25.689 37.087 1.00 54.44 O ATOM 227 OD2 ASP A 18 -0.066 -24.295 38.737 1.00 54.44 O ATOM 0 H ASP A 18 2.991 -24.191 37.269 1.00 2.04 H new ATOM 0 HA ASP A 18 1.511 -24.587 34.983 1.00 2.04 H new ATOM 0 HB2 ASP A 18 1.378 -22.666 37.403 1.00 54.44 H new ATOM 0 HB3 ASP A 18 0.052 -22.875 36.277 1.00 54.44 H new ATOM 232 N MET A 19 3.111 -21.764 35.167 1.00 2.00 N ATOM 233 CA MET A 19 3.420 -20.632 34.363 1.00 2.00 C ATOM 234 C MET A 19 3.973 -21.164 33.089 1.00 2.00 C ATOM 235 O MET A 19 3.735 -20.631 32.037 1.00 2.00 O ATOM 236 CB MET A 19 4.324 -19.645 35.101 1.00 2.00 C ATOM 237 CG MET A 19 3.565 -18.828 36.159 1.00 2.00 C ATOM 238 SD MET A 19 4.516 -18.565 37.670 1.00 2.00 S ATOM 239 CE MET A 19 6.043 -17.927 37.028 1.00 2.00 C ATOM 0 H MET A 19 3.635 -21.844 36.039 1.00 2.00 H new ATOM 0 HA MET A 19 2.539 -20.032 34.137 1.00 2.00 H new ATOM 0 HB2 MET A 19 5.136 -20.191 35.582 1.00 2.00 H new ATOM 0 HB3 MET A 19 4.779 -18.966 34.380 1.00 2.00 H new ATOM 0 HG2 MET A 19 3.293 -17.861 35.736 1.00 2.00 H new ATOM 0 HG3 MET A 19 2.636 -19.341 36.407 1.00 2.00 H new ATOM 0 HE1 MET A 19 6.585 -17.413 37.822 1.00 2.00 H new ATOM 0 HE2 MET A 19 6.650 -18.749 36.648 1.00 2.00 H new ATOM 0 HE3 MET A 19 5.833 -17.227 36.219 1.00 2.00 H new ATOM 249 N LYS A 20 4.689 -22.278 33.224 1.00 2.00 N ATOM 250 CA LYS A 20 5.192 -22.903 32.025 1.00 2.00 C ATOM 251 C LYS A 20 4.081 -23.354 31.111 1.00 2.00 C ATOM 252 O LYS A 20 4.249 -23.236 29.916 1.00 2.00 O ATOM 253 CB LYS A 20 6.119 -24.064 32.327 1.00 12.10 C ATOM 254 CG LYS A 20 7.305 -23.657 33.139 1.00 12.10 C ATOM 255 CD LYS A 20 8.204 -22.715 32.357 1.00 12.10 C ATOM 256 CE LYS A 20 9.443 -22.359 33.137 1.00 12.10 C ATOM 257 NZ LYS A 20 9.599 -23.228 34.339 1.00 12.10 N ATOM 0 H LYS A 20 4.920 -22.739 34.104 1.00 2.00 H new ATOM 0 HA LYS A 20 5.768 -22.135 31.509 1.00 2.00 H new ATOM 0 HB2 LYS A 20 5.566 -24.836 32.861 1.00 12.10 H new ATOM 0 HB3 LYS A 20 6.459 -24.506 31.390 1.00 12.10 H new ATOM 0 HG2 LYS A 20 6.973 -23.170 34.056 1.00 12.10 H new ATOM 0 HG3 LYS A 20 7.869 -24.542 33.434 1.00 12.10 H new ATOM 0 HD2 LYS A 20 8.488 -23.181 31.414 1.00 12.10 H new ATOM 0 HD3 LYS A 20 7.654 -21.807 32.111 1.00 12.10 H new ATOM 0 HE2 LYS A 20 10.319 -22.461 32.497 1.00 12.10 H new ATOM 0 HE3 LYS A 20 9.393 -21.315 33.445 1.00 12.10 H new ATOM 0 HZ1 LYS A 20 10.479 -22.980 34.835 1.00 12.10 H new ATOM 0 HZ2 LYS A 20 8.790 -23.087 34.977 1.00 12.10 H new ATOM 0 HZ3 LYS A 20 9.637 -24.225 34.044 1.00 12.10 H new ATOM 271 N ALA A 21 2.924 -23.893 31.597 1.00 2.00 N ATOM 272 CA ALA A 21 1.807 -24.370 30.848 1.00 2.00 C ATOM 273 C ALA A 21 1.071 -23.214 30.229 1.00 2.00 C ATOM 274 O ALA A 21 0.701 -23.253 29.090 1.00 2.00 O ATOM 275 CB ALA A 21 0.885 -25.094 31.842 1.00 43.28 C ATOM 0 H ALA A 21 2.775 -23.996 32.601 1.00 2.00 H new ATOM 0 HA ALA A 21 2.130 -25.036 30.048 1.00 2.00 H new ATOM 0 HB1 ALA A 21 0.012 -25.479 31.315 1.00 43.28 H new ATOM 0 HB2 ALA A 21 1.425 -25.922 32.302 1.00 43.28 H new ATOM 0 HB3 ALA A 21 0.564 -24.396 32.615 1.00 43.28 H new ATOM 281 N ILE A 22 0.872 -22.169 31.045 1.00 29.18 N ATOM 282 CA ILE A 22 0.177 -20.980 30.587 1.00 29.18 C ATOM 283 C ILE A 22 0.991 -20.345 29.485 1.00 29.18 C ATOM 284 O ILE A 22 0.461 -20.030 28.437 1.00 29.18 O ATOM 285 CB ILE A 22 -0.099 -19.991 31.770 1.00 2.00 C ATOM 286 CG1 ILE A 22 -1.019 -20.673 32.795 1.00 2.00 C ATOM 287 CG2 ILE A 22 -0.724 -18.682 31.305 1.00 2.00 C ATOM 288 CD1 ILE A 22 -0.626 -20.453 34.253 1.00 2.00 C ATOM 0 H ILE A 22 1.183 -22.132 32.016 1.00 29.18 H new ATOM 0 HA ILE A 22 -0.802 -21.251 30.191 1.00 29.18 H new ATOM 0 HB ILE A 22 0.861 -19.742 32.223 1.00 2.00 H new ATOM 0 HG12 ILE A 22 -2.036 -20.309 32.648 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -1.032 -21.744 32.594 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.894 -18.034 32.165 1.00 2.00 H new ATOM 0 HG22 ILE A 22 -0.052 -18.186 30.605 1.00 2.00 H new ATOM 0 HG23 ILE A 22 -1.674 -18.887 30.812 1.00 2.00 H new ATOM 0 HD11 ILE A 22 -1.332 -20.971 34.902 1.00 2.00 H new ATOM 0 HD12 ILE A 22 0.377 -20.844 34.422 1.00 2.00 H new ATOM 0 HD13 ILE A 22 -0.642 -19.386 34.477 1.00 2.00 H new ATOM 300 N GLY A 23 2.304 -20.233 29.702 1.00 2.00 N ATOM 301 CA GLY A 23 3.208 -19.712 28.697 1.00 2.00 C ATOM 302 C GLY A 23 3.271 -20.557 27.417 1.00 2.00 C ATOM 303 O GLY A 23 3.231 -20.016 26.299 1.00 2.00 O ATOM 0 H GLY A 23 2.759 -20.501 30.575 1.00 2.00 H new ATOM 0 HA2 GLY A 23 2.901 -18.699 28.437 1.00 2.00 H new ATOM 0 HA3 GLY A 23 4.209 -19.642 29.124 1.00 2.00 H new ATOM 307 N GLY A 24 3.368 -21.887 27.589 1.00 10.41 N ATOM 308 CA GLY A 24 3.430 -22.733 26.395 1.00 10.41 C ATOM 309 C GLY A 24 2.123 -22.769 25.612 1.00 10.41 C ATOM 310 O GLY A 24 2.118 -22.604 24.378 1.00 10.41 O ATOM 0 H GLY A 24 3.403 -22.372 28.486 1.00 10.41 H new ATOM 0 HA2 GLY A 24 4.226 -22.372 25.743 1.00 10.41 H new ATOM 0 HA3 GLY A 24 3.696 -23.748 26.691 1.00 10.41 H new ATOM 314 N TYR A 25 1.022 -22.965 26.335 1.00 33.94 N ATOM 315 CA TYR A 25 -0.294 -22.991 25.701 1.00 33.94 C ATOM 316 C TYR A 25 -0.619 -21.614 25.060 1.00 33.94 C ATOM 317 O TYR A 25 -1.176 -21.553 23.955 1.00 33.94 O ATOM 318 CB TYR A 25 -1.392 -23.422 26.677 1.00 99.00 C ATOM 319 CG TYR A 25 -1.384 -24.874 27.101 1.00 99.00 C ATOM 320 CD1 TYR A 25 -1.656 -25.862 26.184 1.00 99.00 C ATOM 321 CD2 TYR A 25 -1.169 -25.256 28.425 1.00 99.00 C ATOM 322 CE1 TYR A 25 -1.717 -27.197 26.555 1.00 99.00 C ATOM 323 CE2 TYR A 25 -1.221 -26.596 28.807 1.00 99.00 C ATOM 324 CZ TYR A 25 -1.500 -27.558 27.866 1.00 99.00 C ATOM 325 OH TYR A 25 -1.572 -28.881 28.230 1.00 99.00 O ATOM 0 H TYR A 25 1.014 -23.106 27.345 1.00 33.94 H new ATOM 0 HA TYR A 25 -0.263 -23.740 24.909 1.00 33.94 H new ATOM 0 HB2 TYR A 25 -1.315 -22.805 27.572 1.00 99.00 H new ATOM 0 HB3 TYR A 25 -2.358 -23.204 26.222 1.00 99.00 H new ATOM 0 HD1 TYR A 25 -1.826 -25.592 25.152 1.00 99.00 H new ATOM 0 HD2 TYR A 25 -0.959 -24.501 29.168 1.00 99.00 H new ATOM 0 HE1 TYR A 25 -1.935 -27.953 25.816 1.00 99.00 H new ATOM 0 HE2 TYR A 25 -1.043 -26.876 29.835 1.00 99.00 H new ATOM 0 HH TYR A 25 -1.393 -28.966 29.190 1.00 99.00 H new ATOM 335 N ILE A 26 -0.254 -20.500 25.721 1.00 12.73 N ATOM 336 CA ILE A 26 -0.474 -19.122 25.172 1.00 12.73 C ATOM 337 C ILE A 26 0.207 -18.960 23.798 1.00 12.73 C ATOM 338 O ILE A 26 -0.389 -18.557 22.809 1.00 12.73 O ATOM 339 CB ILE A 26 0.147 -18.119 26.188 1.00 33.82 C ATOM 340 CG1 ILE A 26 -0.790 -17.861 27.385 1.00 33.82 C ATOM 341 CG2 ILE A 26 0.608 -16.841 25.553 1.00 33.82 C ATOM 342 CD1 ILE A 26 -0.233 -16.846 28.360 1.00 33.82 C ATOM 0 H ILE A 26 0.195 -20.513 26.637 1.00 12.73 H new ATOM 0 HA ILE A 26 -1.540 -18.939 25.034 1.00 12.73 H new ATOM 0 HB ILE A 26 1.045 -18.601 26.573 1.00 33.82 H new ATOM 0 HG12 ILE A 26 -1.755 -17.512 27.016 1.00 33.82 H new ATOM 0 HG13 ILE A 26 -0.970 -18.800 27.909 1.00 33.82 H new ATOM 0 HG21 ILE A 26 1.030 -16.187 26.316 1.00 33.82 H new ATOM 0 HG22 ILE A 26 1.368 -17.061 24.803 1.00 33.82 H new ATOM 0 HG23 ILE A 26 -0.238 -16.345 25.078 1.00 33.82 H new ATOM 0 HD11 ILE A 26 -0.936 -16.706 29.181 1.00 33.82 H new ATOM 0 HD12 ILE A 26 0.718 -17.204 28.754 1.00 33.82 H new ATOM 0 HD13 ILE A 26 -0.079 -15.896 27.848 1.00 33.82 H new ATOM 354 N VAL A 27 1.421 -19.383 23.798 1.00 2.00 N ATOM 355 CA VAL A 27 2.168 -19.388 22.533 1.00 2.00 C ATOM 356 C VAL A 27 1.516 -20.211 21.459 1.00 2.00 C ATOM 357 O VAL A 27 1.661 -19.885 20.264 1.00 2.00 O ATOM 358 CB VAL A 27 3.646 -19.768 22.659 1.00 35.23 C ATOM 359 CG1 VAL A 27 4.210 -20.171 21.304 1.00 35.23 C ATOM 360 CG2 VAL A 27 4.427 -18.586 23.189 1.00 35.23 C ATOM 0 H VAL A 27 1.928 -19.725 24.614 1.00 2.00 H new ATOM 0 HA VAL A 27 2.138 -18.341 22.231 1.00 2.00 H new ATOM 0 HB VAL A 27 3.732 -20.611 23.345 1.00 35.23 H new ATOM 0 HG11 VAL A 27 5.261 -20.438 21.412 1.00 35.23 H new ATOM 0 HG12 VAL A 27 3.656 -21.027 20.919 1.00 35.23 H new ATOM 0 HG13 VAL A 27 4.117 -19.337 20.609 1.00 35.23 H new ATOM 0 HG21 VAL A 27 5.479 -18.856 23.279 1.00 35.23 H new ATOM 0 HG22 VAL A 27 4.325 -17.745 22.503 1.00 35.23 H new ATOM 0 HG23 VAL A 27 4.040 -18.304 24.168 1.00 35.23 H new ATOM 370 N GLY A 28 0.819 -21.302 21.808 1.00 12.44 N ATOM 371 CA GLY A 28 0.218 -22.135 20.812 1.00 12.44 C ATOM 372 C GLY A 28 -0.771 -21.333 19.973 1.00 12.44 C ATOM 373 O GLY A 28 -0.837 -21.497 18.741 1.00 12.44 O ATOM 0 H GLY A 28 0.670 -21.608 22.770 1.00 12.44 H new ATOM 0 HA2 GLY A 28 0.990 -22.559 20.169 1.00 12.44 H new ATOM 0 HA3 GLY A 28 -0.294 -22.971 21.289 1.00 12.44 H new ATOM 377 N ALA A 29 -1.549 -20.443 20.620 1.00 2.00 N ATOM 378 CA ALA A 29 -2.531 -19.575 19.959 1.00 2.00 C ATOM 379 C ALA A 29 -1.909 -18.490 19.076 1.00 2.00 C ATOM 380 O ALA A 29 -2.427 -18.207 17.994 1.00 2.00 O ATOM 381 CB ALA A 29 -3.468 -18.974 21.006 1.00 13.97 C ATOM 0 H ALA A 29 -1.509 -20.309 21.630 1.00 2.00 H new ATOM 0 HA ALA A 29 -3.099 -20.203 19.272 1.00 2.00 H new ATOM 0 HB1 ALA A 29 -4.197 -18.330 20.515 1.00 13.97 H new ATOM 0 HB2 ALA A 29 -3.988 -19.775 21.532 1.00 13.97 H new ATOM 0 HB3 ALA A 29 -2.888 -18.388 21.719 1.00 13.97 H new ATOM 387 N LEU A 30 -0.805 -17.876 19.516 1.00 2.00 N ATOM 388 CA LEU A 30 -0.166 -16.824 18.688 1.00 2.00 C ATOM 389 C LEU A 30 0.294 -17.441 17.362 1.00 2.00 C ATOM 390 O LEU A 30 0.195 -16.847 16.286 1.00 2.00 O ATOM 391 CB LEU A 30 0.960 -16.088 19.444 1.00 4.55 C ATOM 392 CG LEU A 30 0.471 -14.999 20.422 1.00 4.55 C ATOM 393 CD1 LEU A 30 0.068 -15.587 21.764 1.00 4.55 C ATOM 394 CD2 LEU A 30 1.520 -13.928 20.612 1.00 4.55 C ATOM 0 H LEU A 30 -0.343 -18.072 20.404 1.00 2.00 H new ATOM 0 HA LEU A 30 -0.898 -16.048 18.464 1.00 2.00 H new ATOM 0 HB2 LEU A 30 1.546 -16.820 20.000 1.00 4.55 H new ATOM 0 HB3 LEU A 30 1.630 -15.630 18.716 1.00 4.55 H new ATOM 0 HG LEU A 30 -0.414 -14.544 19.977 1.00 4.55 H new ATOM 0 HD11 LEU A 30 -0.270 -14.788 22.424 1.00 4.55 H new ATOM 0 HD12 LEU A 30 -0.740 -16.305 21.619 1.00 4.55 H new ATOM 0 HD13 LEU A 30 0.924 -16.090 22.213 1.00 4.55 H new ATOM 0 HD21 LEU A 30 1.149 -13.174 21.306 1.00 4.55 H new ATOM 0 HD22 LEU A 30 2.428 -14.376 21.015 1.00 4.55 H new ATOM 0 HD23 LEU A 30 1.741 -13.461 19.652 1.00 4.55 H new ATOM 406 N VAL A 31 0.727 -18.671 17.491 1.00 16.04 N ATOM 407 CA VAL A 31 1.097 -19.340 16.235 1.00 16.04 C ATOM 408 C VAL A 31 -0.040 -19.406 15.238 1.00 16.04 C ATOM 409 O VAL A 31 0.241 -19.329 14.041 1.00 16.04 O ATOM 410 CB VAL A 31 1.640 -20.739 16.376 1.00 31.11 C ATOM 411 CG1 VAL A 31 1.969 -21.278 14.976 1.00 31.11 C ATOM 412 CG2 VAL A 31 2.865 -20.737 17.260 1.00 31.11 C ATOM 0 H VAL A 31 0.832 -19.202 18.356 1.00 16.04 H new ATOM 0 HA VAL A 31 1.899 -18.695 15.874 1.00 16.04 H new ATOM 0 HB VAL A 31 0.898 -21.385 16.845 1.00 31.11 H new ATOM 0 HG11 VAL A 31 2.364 -22.291 15.059 1.00 31.11 H new ATOM 0 HG12 VAL A 31 1.064 -21.290 14.369 1.00 31.11 H new ATOM 0 HG13 VAL A 31 2.713 -20.636 14.505 1.00 31.11 H new ATOM 0 HG21 VAL A 31 3.248 -21.753 17.354 1.00 31.11 H new ATOM 0 HG22 VAL A 31 3.631 -20.100 16.818 1.00 31.11 H new ATOM 0 HG23 VAL A 31 2.601 -20.356 18.247 1.00 31.11 H new ATOM 422 N ILE A 32 -1.330 -19.551 15.636 1.00 2.00 N ATOM 423 CA ILE A 32 -2.475 -19.635 14.760 1.00 2.00 C ATOM 424 C ILE A 32 -2.612 -18.283 14.115 1.00 2.00 C ATOM 425 O ILE A 32 -2.857 -18.194 12.919 1.00 2.00 O ATOM 426 CB ILE A 32 -3.731 -20.010 15.594 1.00 2.00 C ATOM 427 CG1 ILE A 32 -3.469 -21.347 16.290 1.00 2.00 C ATOM 428 CG2 ILE A 32 -4.993 -20.085 14.752 1.00 2.00 C ATOM 429 CD1 ILE A 32 -4.497 -21.707 17.324 1.00 2.00 C ATOM 0 H ILE A 32 -1.586 -19.613 16.621 1.00 2.00 H new ATOM 0 HA ILE A 32 -2.361 -20.402 13.994 1.00 2.00 H new ATOM 0 HB ILE A 32 -3.903 -19.223 16.328 1.00 2.00 H new ATOM 0 HG12 ILE A 32 -3.432 -22.136 15.538 1.00 2.00 H new ATOM 0 HG13 ILE A 32 -2.488 -21.313 16.764 1.00 2.00 H new ATOM 0 HG21 ILE A 32 -5.839 -20.351 15.387 1.00 2.00 H new ATOM 0 HG22 ILE A 32 -5.178 -19.117 14.287 1.00 2.00 H new ATOM 0 HG23 ILE A 32 -4.869 -20.842 13.977 1.00 2.00 H new ATOM 0 HD11 ILE A 32 -4.242 -22.667 17.772 1.00 2.00 H new ATOM 0 HD12 ILE A 32 -4.519 -20.940 18.098 1.00 2.00 H new ATOM 0 HD13 ILE A 32 -5.478 -21.776 16.853 1.00 2.00 H new ATOM 441 N LEU A 33 -2.398 -17.209 14.950 1.00 24.23 N ATOM 442 CA LEU A 33 -2.458 -15.825 14.445 1.00 24.23 C ATOM 443 C LEU A 33 -1.398 -15.587 13.353 1.00 24.23 C ATOM 444 O LEU A 33 -1.685 -15.002 12.300 1.00 24.23 O ATOM 445 CB LEU A 33 -2.100 -14.794 15.570 1.00 2.00 C ATOM 446 CG LEU A 33 -3.141 -14.411 16.619 1.00 2.00 C ATOM 447 CD1 LEU A 33 -3.920 -13.187 16.139 1.00 2.00 C ATOM 448 CD2 LEU A 33 -4.062 -15.579 17.012 1.00 2.00 C ATOM 0 H LEU A 33 -2.189 -17.290 15.945 1.00 24.23 H new ATOM 0 HA LEU A 33 -3.473 -15.691 14.072 1.00 24.23 H new ATOM 0 HB2 LEU A 33 -1.233 -15.185 16.103 1.00 2.00 H new ATOM 0 HB3 LEU A 33 -1.784 -13.875 15.077 1.00 2.00 H new ATOM 0 HG LEU A 33 -2.615 -14.153 17.538 1.00 2.00 H new ATOM 0 HD11 LEU A 33 -4.664 -12.913 16.887 1.00 2.00 H new ATOM 0 HD12 LEU A 33 -3.233 -12.355 15.988 1.00 2.00 H new ATOM 0 HD13 LEU A 33 -4.420 -13.420 15.199 1.00 2.00 H new ATOM 0 HD21 LEU A 33 -4.779 -15.241 17.761 1.00 2.00 H new ATOM 0 HD22 LEU A 33 -4.597 -15.933 16.131 1.00 2.00 H new ATOM 0 HD23 LEU A 33 -3.463 -16.392 17.424 1.00 2.00 H new ATOM 460 N ALA A 34 -0.167 -16.043 13.629 1.00 8.24 N ATOM 461 CA ALA A 34 0.970 -15.889 12.699 1.00 8.24 C ATOM 462 C ALA A 34 0.841 -16.675 11.424 1.00 8.24 C ATOM 463 O ALA A 34 1.026 -16.132 10.316 1.00 8.24 O ATOM 464 CB ALA A 34 2.208 -16.365 13.434 1.00 48.97 C ATOM 0 H ALA A 34 0.071 -16.526 14.495 1.00 8.24 H new ATOM 0 HA ALA A 34 1.014 -14.841 12.402 1.00 8.24 H new ATOM 0 HB1 ALA A 34 3.077 -16.269 12.783 1.00 48.97 H new ATOM 0 HB2 ALA A 34 2.356 -15.759 14.328 1.00 48.97 H new ATOM 0 HB3 ALA A 34 2.082 -17.409 13.720 1.00 48.97 H new ATOM 470 N VAL A 35 0.492 -17.935 11.569 1.00 2.00 N ATOM 471 CA VAL A 35 0.340 -18.689 10.326 1.00 2.00 C ATOM 472 C VAL A 35 -0.774 -18.258 9.482 1.00 2.00 C ATOM 473 O VAL A 35 -0.602 -18.259 8.258 1.00 2.00 O ATOM 474 CB VAL A 35 0.350 -20.212 10.439 1.00 81.48 C ATOM 475 CG1 VAL A 35 -0.044 -20.854 9.089 1.00 81.48 C ATOM 476 CG2 VAL A 35 1.739 -20.666 10.844 1.00 81.48 C ATOM 0 H VAL A 35 0.320 -18.431 12.444 1.00 2.00 H new ATOM 0 HA VAL A 35 1.272 -18.422 9.829 1.00 2.00 H new ATOM 0 HB VAL A 35 -0.374 -20.525 11.191 1.00 81.48 H new ATOM 0 HG11 VAL A 35 -0.032 -21.940 9.185 1.00 81.48 H new ATOM 0 HG12 VAL A 35 -1.045 -20.525 8.808 1.00 81.48 H new ATOM 0 HG13 VAL A 35 0.667 -20.550 8.320 1.00 81.48 H new ATOM 0 HG21 VAL A 35 1.757 -21.753 10.927 1.00 81.48 H new ATOM 0 HG22 VAL A 35 2.460 -20.348 10.091 1.00 81.48 H new ATOM 0 HG23 VAL A 35 2.000 -20.224 11.805 1.00 81.48 H new ATOM 486 N ALA A 36 -1.954 -17.879 9.987 1.00 2.00 N ATOM 487 CA ALA A 36 -3.076 -17.473 9.225 1.00 2.00 C ATOM 488 C ALA A 36 -2.733 -16.188 8.480 1.00 2.00 C ATOM 489 O ALA A 36 -3.143 -16.014 7.341 1.00 2.00 O ATOM 490 CB ALA A 36 -4.289 -17.327 10.163 1.00 25.65 C ATOM 0 H ALA A 36 -2.131 -17.856 10.991 1.00 2.00 H new ATOM 0 HA ALA A 36 -3.339 -18.217 8.473 1.00 2.00 H new ATOM 0 HB1 ALA A 36 -5.159 -17.014 9.586 1.00 25.65 H new ATOM 0 HB2 ALA A 36 -4.496 -18.284 10.642 1.00 25.65 H new ATOM 0 HB3 ALA A 36 -4.071 -16.579 10.925 1.00 25.65 H new ATOM 496 N GLY A 37 -1.971 -15.270 9.118 1.00 2.00 N ATOM 497 CA GLY A 37 -1.593 -14.036 8.441 1.00 2.00 C ATOM 498 C GLY A 37 -0.727 -14.291 7.211 1.00 2.00 C ATOM 499 O GLY A 37 -1.019 -13.785 6.131 1.00 2.00 O ATOM 0 H GLY A 37 -1.621 -15.366 10.071 1.00 2.00 H new ATOM 0 HA2 GLY A 37 -2.493 -13.497 8.144 1.00 2.00 H new ATOM 0 HA3 GLY A 37 -1.052 -13.394 9.136 1.00 2.00 H new ATOM 503 N LEU A 38 0.284 -15.169 7.376 1.00 2.00 N ATOM 504 CA LEU A 38 1.084 -15.531 6.182 1.00 2.00 C ATOM 505 C LEU A 38 0.210 -16.061 5.075 1.00 2.00 C ATOM 506 O LEU A 38 0.443 -15.768 3.879 1.00 2.00 O ATOM 507 CB LEU A 38 2.090 -16.594 6.546 1.00 2.00 C ATOM 508 CG LEU A 38 3.050 -16.209 7.644 1.00 2.00 C ATOM 509 CD1 LEU A 38 3.894 -17.427 8.035 1.00 2.00 C ATOM 510 CD2 LEU A 38 3.933 -15.041 7.194 1.00 2.00 C ATOM 0 H LEU A 38 0.555 -15.613 8.253 1.00 2.00 H new ATOM 0 HA LEU A 38 1.587 -14.628 5.835 1.00 2.00 H new ATOM 0 HB2 LEU A 38 1.554 -17.493 6.851 1.00 2.00 H new ATOM 0 HB3 LEU A 38 2.663 -16.852 5.655 1.00 2.00 H new ATOM 0 HG LEU A 38 2.490 -15.881 8.519 1.00 2.00 H new ATOM 0 HD11 LEU A 38 4.588 -17.149 8.828 1.00 2.00 H new ATOM 0 HD12 LEU A 38 3.240 -18.225 8.388 1.00 2.00 H new ATOM 0 HD13 LEU A 38 4.455 -17.775 7.168 1.00 2.00 H new ATOM 0 HD21 LEU A 38 4.621 -14.774 7.997 1.00 2.00 H new ATOM 0 HD22 LEU A 38 4.502 -15.334 6.311 1.00 2.00 H new ATOM 0 HD23 LEU A 38 3.306 -14.183 6.953 1.00 2.00 H new ATOM 522 N ILE A 39 -0.803 -16.802 5.409 1.00 2.00 N ATOM 523 CA ILE A 39 -1.682 -17.311 4.397 1.00 2.00 C ATOM 524 C ILE A 39 -2.509 -16.219 3.806 1.00 2.00 C ATOM 525 O ILE A 39 -2.644 -16.171 2.589 1.00 2.00 O ATOM 526 CB ILE A 39 -2.516 -18.487 4.849 1.00 37.76 C ATOM 527 CG1 ILE A 39 -1.597 -19.706 5.002 1.00 37.76 C ATOM 528 CG2 ILE A 39 -3.668 -18.749 3.885 1.00 37.76 C ATOM 529 CD1 ILE A 39 -2.251 -20.902 5.682 1.00 37.76 C ATOM 0 H ILE A 39 -1.041 -17.067 6.365 1.00 2.00 H new ATOM 0 HA ILE A 39 -1.044 -17.710 3.609 1.00 2.00 H new ATOM 0 HB ILE A 39 -2.975 -18.269 5.813 1.00 37.76 H new ATOM 0 HG12 ILE A 39 -1.248 -20.010 4.015 1.00 37.76 H new ATOM 0 HG13 ILE A 39 -0.717 -19.413 5.575 1.00 37.76 H new ATOM 0 HG21 ILE A 39 -4.250 -19.601 4.237 1.00 37.76 H new ATOM 0 HG22 ILE A 39 -4.308 -17.868 3.835 1.00 37.76 H new ATOM 0 HG23 ILE A 39 -3.271 -18.966 2.893 1.00 37.76 H new ATOM 0 HD11 ILE A 39 -1.533 -21.719 5.750 1.00 37.76 H new ATOM 0 HD12 ILE A 39 -2.575 -20.619 6.684 1.00 37.76 H new ATOM 0 HD13 ILE A 39 -3.114 -21.225 5.100 1.00 37.76 H new ATOM 541 N TYR A 40 -3.086 -15.266 4.604 1.00 2.00 N ATOM 542 CA TYR A 40 -3.873 -14.161 4.175 1.00 2.00 C ATOM 543 C TYR A 40 -3.071 -13.271 3.228 1.00 2.00 C ATOM 544 O TYR A 40 -3.565 -12.891 2.185 1.00 2.00 O ATOM 545 CB TYR A 40 -4.289 -13.426 5.506 1.00 82.81 C ATOM 546 CG TYR A 40 -4.435 -11.916 5.441 1.00 82.81 C ATOM 547 CD1 TYR A 40 -4.780 -11.269 4.267 1.00 82.81 C ATOM 548 CD2 TYR A 40 -4.210 -11.138 6.583 1.00 82.81 C ATOM 549 CE1 TYR A 40 -4.894 -9.905 4.217 1.00 82.81 C ATOM 550 CE2 TYR A 40 -4.327 -9.772 6.540 1.00 82.81 C ATOM 551 CZ TYR A 40 -4.666 -9.160 5.351 1.00 82.81 C ATOM 552 OH TYR A 40 -4.767 -7.805 5.296 1.00 82.81 O ATOM 0 H TYR A 40 -2.982 -15.290 5.618 1.00 2.00 H new ATOM 0 HA TYR A 40 -4.755 -14.456 3.606 1.00 2.00 H new ATOM 0 HB2 TYR A 40 -5.238 -13.844 5.842 1.00 82.81 H new ATOM 0 HB3 TYR A 40 -3.548 -13.662 6.270 1.00 82.81 H new ATOM 0 HD1 TYR A 40 -4.962 -11.850 3.375 1.00 82.81 H new ATOM 0 HD2 TYR A 40 -3.940 -11.620 7.511 1.00 82.81 H new ATOM 0 HE1 TYR A 40 -5.162 -9.417 3.292 1.00 82.81 H new ATOM 0 HE2 TYR A 40 -4.155 -9.182 7.428 1.00 82.81 H new ATOM 0 HH TYR A 40 -4.577 -7.427 6.180 1.00 82.81 H new ATOM 562 N SER A 41 -1.839 -12.947 3.587 1.00 9.32 N ATOM 563 CA SER A 41 -0.998 -12.099 2.726 1.00 9.32 C ATOM 564 C SER A 41 -0.691 -12.831 1.389 1.00 9.32 C ATOM 565 O SER A 41 -0.714 -12.249 0.317 1.00 9.32 O ATOM 566 CB SER A 41 0.277 -11.680 3.475 1.00 37.53 C ATOM 567 OG SER A 41 -0.038 -10.867 4.592 1.00 37.53 O ATOM 0 H SER A 41 -1.395 -13.248 4.454 1.00 9.32 H new ATOM 0 HA SER A 41 -1.536 -11.185 2.475 1.00 9.32 H new ATOM 0 HB2 SER A 41 0.817 -12.567 3.806 1.00 37.53 H new ATOM 0 HB3 SER A 41 0.939 -11.137 2.800 1.00 37.53 H new ATOM 0 HG SER A 41 0.788 -10.613 5.055 1.00 37.53 H new ATOM 573 N MET A 42 -0.452 -14.141 1.527 1.00 17.56 N ATOM 574 CA MET A 42 -0.209 -14.908 0.264 1.00 17.56 C ATOM 575 C MET A 42 -1.387 -14.807 -0.712 1.00 17.56 C ATOM 576 O MET A 42 -1.166 -14.591 -1.898 1.00 17.56 O ATOM 577 CB MET A 42 0.111 -16.377 0.533 1.00 16.84 C ATOM 578 CG MET A 42 0.440 -17.116 -0.740 1.00 16.84 C ATOM 579 SD MET A 42 1.952 -16.475 -1.502 1.00 16.84 S ATOM 580 CE MET A 42 2.734 -18.002 -2.005 1.00 16.84 C ATOM 0 H MET A 42 -0.419 -14.666 2.401 1.00 17.56 H new ATOM 0 HA MET A 42 0.662 -14.444 -0.199 1.00 17.56 H new ATOM 0 HB2 MET A 42 0.952 -16.446 1.222 1.00 16.84 H new ATOM 0 HB3 MET A 42 -0.740 -16.852 1.020 1.00 16.84 H new ATOM 0 HG2 MET A 42 0.560 -18.178 -0.526 1.00 16.84 H new ATOM 0 HG3 MET A 42 -0.390 -17.024 -1.441 1.00 16.84 H new ATOM 0 HE1 MET A 42 3.683 -17.781 -2.494 1.00 16.84 H new ATOM 0 HE2 MET A 42 2.914 -18.625 -1.129 1.00 16.84 H new ATOM 0 HE3 MET A 42 2.083 -18.533 -2.700 1.00 16.84 H new ATOM 590 N LEU A 43 -2.625 -14.906 -0.218 1.00 2.00 N ATOM 591 CA LEU A 43 -3.819 -14.752 -1.091 1.00 2.00 C ATOM 592 C LEU A 43 -3.954 -13.283 -1.545 1.00 2.00 C ATOM 593 O LEU A 43 -4.372 -12.983 -2.650 1.00 2.00 O ATOM 594 CB LEU A 43 -5.085 -15.234 -0.384 1.00 2.00 C ATOM 595 CG LEU A 43 -5.238 -16.752 -0.290 1.00 2.00 C ATOM 596 CD1 LEU A 43 -6.246 -17.111 0.792 1.00 2.00 C ATOM 597 CD2 LEU A 43 -5.724 -17.309 -1.622 1.00 2.00 C ATOM 0 H LEU A 43 -2.837 -15.089 0.763 1.00 2.00 H new ATOM 0 HA LEU A 43 -3.687 -15.375 -1.975 1.00 2.00 H new ATOM 0 HB2 LEU A 43 -5.099 -14.820 0.624 1.00 2.00 H new ATOM 0 HB3 LEU A 43 -5.951 -14.829 -0.907 1.00 2.00 H new ATOM 0 HG LEU A 43 -4.268 -17.183 -0.043 1.00 2.00 H new ATOM 0 HD11 LEU A 43 -6.347 -18.195 0.850 1.00 2.00 H new ATOM 0 HD12 LEU A 43 -5.902 -16.727 1.752 1.00 2.00 H new ATOM 0 HD13 LEU A 43 -7.213 -16.669 0.550 1.00 2.00 H new ATOM 0 HD21 LEU A 43 -5.830 -18.391 -1.547 1.00 2.00 H new ATOM 0 HD22 LEU A 43 -6.688 -16.866 -1.872 1.00 2.00 H new ATOM 0 HD23 LEU A 43 -5.002 -17.069 -2.402 1.00 2.00 H new ATOM 609 N ARG A 44 -3.566 -12.419 -0.620 1.00 54.89 N ATOM 610 CA ARG A 44 -3.573 -10.950 -0.770 1.00 54.89 C ATOM 611 C ARG A 44 -2.681 -10.462 -1.974 1.00 54.89 C ATOM 612 O ARG A 44 -2.993 -9.430 -2.630 1.00 54.89 O ATOM 613 CB ARG A 44 -3.128 -10.326 0.576 1.00 99.00 C ATOM 614 CG ARG A 44 -3.009 -8.814 0.538 1.00 99.00 C ATOM 615 CD ARG A 44 -2.337 -8.246 1.784 1.00 99.00 C ATOM 616 NE ARG A 44 -1.980 -6.830 1.565 1.00 99.00 N ATOM 617 CZ ARG A 44 -2.125 -5.843 2.436 1.00 99.00 C ATOM 618 NH1 ARG A 44 -2.644 -6.050 3.631 1.00 99.00 N ATOM 619 NH2 ARG A 44 -1.753 -4.627 2.078 1.00 99.00 N ATOM 0 H ARG A 44 -3.223 -12.720 0.292 1.00 54.89 H new ATOM 0 HA ARG A 44 -4.582 -10.618 -1.013 1.00 54.89 H new ATOM 0 HB2 ARG A 44 -3.843 -10.606 1.350 1.00 99.00 H new ATOM 0 HB3 ARG A 44 -2.166 -10.750 0.862 1.00 99.00 H new ATOM 0 HG2 ARG A 44 -2.439 -8.520 -0.343 1.00 99.00 H new ATOM 0 HG3 ARG A 44 -4.003 -8.378 0.435 1.00 99.00 H new ATOM 0 HD2 ARG A 44 -3.007 -8.332 2.640 1.00 99.00 H new ATOM 0 HD3 ARG A 44 -1.443 -8.823 2.020 1.00 99.00 H new ATOM 0 HE ARG A 44 -1.584 -6.589 0.656 1.00 99.00 H new ATOM 0 HH11 ARG A 44 -2.944 -6.987 3.902 1.00 99.00 H new ATOM 0 HH12 ARG A 44 -2.745 -5.273 4.284 1.00 99.00 H new ATOM 0 HH21 ARG A 44 -1.364 -4.465 1.149 1.00 99.00 H new ATOM 0 HH22 ARG A 44 -1.854 -3.850 2.731 1.00 99.00 H new ATOM 633 N LYS A 45 -1.556 -11.172 -2.242 1.00 30.32 N ATOM 634 CA LYS A 45 -0.579 -10.852 -3.309 1.00 30.32 C ATOM 635 C LYS A 45 -1.138 -11.333 -4.698 1.00 30.32 C ATOM 636 O LYS A 45 -0.802 -10.807 -5.776 1.00 30.32 O ATOM 637 CB LYS A 45 0.740 -11.522 -2.977 1.00 27.85 C ATOM 638 CG LYS A 45 1.930 -11.111 -3.845 1.00 27.85 C ATOM 639 CD LYS A 45 3.150 -11.894 -3.399 1.00 27.85 C ATOM 640 CE LYS A 45 4.421 -11.384 -4.008 1.00 27.85 C ATOM 641 NZ LYS A 45 5.475 -11.110 -2.978 1.00 27.85 N ATOM 0 H LYS A 45 -1.299 -12.002 -1.708 1.00 30.32 H new ATOM 0 HA LYS A 45 -0.417 -9.776 -3.371 1.00 30.32 H new ATOM 0 HB2 LYS A 45 0.983 -11.309 -1.936 1.00 27.85 H new ATOM 0 HB3 LYS A 45 0.609 -12.601 -3.060 1.00 27.85 H new ATOM 0 HG2 LYS A 45 1.717 -11.308 -4.896 1.00 27.85 H new ATOM 0 HG3 LYS A 45 2.113 -10.041 -3.753 1.00 27.85 H new ATOM 0 HD2 LYS A 45 3.229 -11.848 -2.313 1.00 27.85 H new ATOM 0 HD3 LYS A 45 3.020 -12.943 -3.665 1.00 27.85 H new ATOM 0 HE2 LYS A 45 4.797 -12.115 -4.724 1.00 27.85 H new ATOM 0 HE3 LYS A 45 4.214 -10.470 -4.564 1.00 27.85 H new ATOM 0 HZ1 LYS A 45 6.335 -10.759 -3.446 1.00 27.85 H new ATOM 0 HZ2 LYS A 45 5.128 -10.393 -2.309 1.00 27.85 H new ATOM 0 HZ3 LYS A 45 5.694 -11.987 -2.463 1.00 27.85 H new ATOM 655 N ALA A 46 -1.985 -12.367 -4.612 1.00 74.74 N ATOM 656 CA ALA A 46 -2.603 -12.976 -5.805 1.00 74.74 C ATOM 657 C ALA A 46 -3.885 -13.790 -5.500 1.00 74.74 C ATOM 658 O ALA A 46 -4.934 -13.505 -6.152 1.00 74.74 O ATOM 659 CB ALA A 46 -1.602 -13.851 -6.536 1.00 74.75 C ATOM 660 OXT ALA A 46 -3.834 -14.717 -4.623 1.00 74.75 O ATOM 0 H ALA A 46 -2.260 -12.802 -3.731 1.00 74.74 H new ATOM 0 HA ALA A 46 -2.907 -12.142 -6.438 1.00 74.74 H new ATOM 0 HB1 ALA A 46 -2.076 -14.292 -7.413 1.00 74.75 H new ATOM 0 HB2 ALA A 46 -0.751 -13.247 -6.849 1.00 74.75 H new ATOM 0 HB3 ALA A 46 -1.259 -14.644 -5.872 1.00 74.75 H new TER 666 ALA A 46 END