USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) HEADER VIRAL PROTEIN 08-SEP-05 2C0X TITLE MOLECULAR STRUCTURE OF FD FILAMENTOUS BACTERIOPHAGE REFINED TITLE 2 WITH RESPECT TO X-RAY FIBRE DIFFRACTION AND SOLID-STATE TITLE 3 NMR DATA COMPND MOL_ID: 1; COMPND 2 MOLECULE: COAT PROTEIN B; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: FD GENE 8 COAT PROTEIN, MAJOR COAT PROTEIN; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE FD; SOURCE 3 ORGANISM_TAXID: 10864; SOURCE 4 ATCC: 15669-B2; SOURCE 5 OTHER_DETAILS: H. HOFFMANN-BERLING Z. NATURFORSCH. SECT. B BIOSCI. SOURCE 6 18\: 876, 1963 KEYWDS VIRAL PROTEIN, FILAMENTOUS BACTERIOPHAGE, ALPHA-HELIX, MEMBRANE KEYWDS 2 PROTEINS, STRUCTURAL PROTEIN, TRANSMEMBRANE, HELICAL VIRUS EXPDTA SOLID-STATE NMR MDLTYP MINIMIZED AVERAGE AUTHOR D.A.MARVIN,L.C.WELSH,M.F.SYMMONS,W.R.P.SCOTT,S.K.STRAUS REVDAT 3 13-JUL-11 2C0X 1 VERSN REVDAT 2 24-FEB-09 2C0X 1 VERSN REVDAT 1 14-DEC-05 2C0X 0 JRNL AUTH D.A.MARVIN,L.C.WELSH,M.F.SYMMONS,W.R.P.SCOTT,S.K.STRAUS JRNL TITL MOLECULAR STRUCTURE OF FD (F1, M13) FILAMENTOUS JRNL TITL 2 BACTERIOPHAGE REFINED WITH RESPECT TO X-RAY FIBRE JRNL TITL 3 DIFFRACTION AND SOLID-STATE NMR DATA SUPPORTS SPECIFIC JRNL TITL 4 MODELS OF PHAGE ASSEMBLY AT THE BACTERIAL MEMBRANE. JRNL REF J.MOL.BIOL. V. 355 294 2006 JRNL REFN ISSN 0022-2836 JRNL PMID 16300790 JRNL DOI 10.1016/J.JMB.2005.10.048 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH D.A.MARVIN,R.D.HALE,C.NAVE,M.HELMER-CITTERICH REMARK 1 TITL MOLECULAR MODELS AND STRUCTURAL COMPARISONS OF NATIVE AND REMARK 1 TITL 2 MUTANT CLASS I FILAMENTOUS BACTERIOPHAGES FF (FD, F1, M13), REMARK 1 TITL 3 IF1 AND IKE REMARK 1 REF J.MOL.BIOL. V. 235 260 1994 REMARK 1 REFN ISSN 0022-2836 REMARK 1 PMID 8289247 REMARK 1 DOI 10.1016/S0022-2836(05)80032-4 REMARK 1 REFERENCE 2 REMARK 1 AUTH D.A.MARVIN REMARK 1 TITL MODEL-BUILDING STUDIES OF INOVIRUS: GENETIC VARIATIONS ON A REMARK 1 TITL 2 GEOMETRIC THEME REMARK 1 REF INT.J.BIOL.MACROMOL. V. 12 125 1990 REMARK 1 REFN ISSN 0141-8130 REMARK 1 PMID 2078529 REMARK 1 DOI 10.1016/0141-8130(90)90064-H REMARK 1 REFERENCE 3 REMARK 1 AUTH M.F.SYMMONS,L.C.WELSH,C.NAVE,D.A.MARVIN,R.N.PERHAM REMARK 1 TITL MATCHING ELECTROSTATIC CHARGE BETWEEN DNA AND COAT PROTEIN REMARK 1 TITL 2 IN FILAMENTOUS BACTERIOPHAGE. FIBRE DIFFRACTION OF REMARK 1 TITL 3 CHARGE-DELETION MUTANTS. REMARK 1 REF J.MOL.BIOL. V. 245 86 1995 REMARK 1 REFN ISSN 0022-2836 REMARK 1 PMID 7799436 REMARK 1 DOI 10.1006/JMBI.1994.0009 REMARK 1 REFERENCE 4 REMARK 1 AUTH A.C.ZERI,M.F.MESLEH,A.A.NEVZOROV,S.J.OPELLA REMARK 1 TITL STRUCTURE OF THE COAT PROTEIN IN FD FILAMENTOUS REMARK 1 TITL 2 BACTERIOPHAGE PARTICLES DETERMINED BY SOLID-STATE NMR REMARK 1 TITL 3 SPECTROSCOPY REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 100 6458 2003 REMARK 1 REFN ISSN 0027-8424 REMARK 1 PMID 12750469 REMARK 1 DOI 10.1073/PNAS.1132059100 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2C0X COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-SEP-05 REMARK 100 THE PDBE ID CODE IS EBI-25542 REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 338.0 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 : CNS-SS02 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 EBI-25479 USING THE REMARK 210 PISEMA DATA PUBLISHED IN REFERENCE 4 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE UNIQUE NON-CRYSTALLOGRAPHIC REPEAT REMARK 300 UNIT, WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). REMARK 300 THE ASSEMBLY REPRESENTED IN THIS ENTRY HAS REGULAR REMARK 300 HELICAL SYMMETRY WITH THE FOLLOWING PARAMETERS: REMARK 300 ROTATION PER SUBUNIT (TWIST) = -36.00 DEGREES REMARK 300 RISE PER SUBUNIT (HEIGHT) = 16.15 ANGSTROMS REMARK 300 IN ADDITION, THERE IS 5-FOLD CIRCULAR REMARK 300 SYMMETRY AROUND THE HELIX AXIS REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE 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 -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 -80.75000 REMARK 350 BIOMT1 2 -0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 2 -0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 -80.75000 REMARK 350 BIOMT1 3 0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 3 -0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 -80.75000 REMARK 350 BIOMT1 4 0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 4 0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 4 0.000000 0.000000 1.000000 -80.75000 REMARK 350 BIOMT1 5 -0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 5 0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 5 0.000000 0.000000 1.000000 -80.75000 REMARK 350 BIOMT1 6 -0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 6 0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 6 0.000000 0.000000 1.000000 -64.60000 REMARK 350 BIOMT1 7 -0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 7 -0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 7 0.000000 0.000000 1.000000 -64.60000 REMARK 350 BIOMT1 8 0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 8 -0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 8 0.000000 0.000000 1.000000 -64.60000 REMARK 350 BIOMT1 9 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 9 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 9 0.000000 0.000000 1.000000 -64.60000 REMARK 350 BIOMT1 10 0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 10 0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 10 0.000000 0.000000 1.000000 -64.60000 REMARK 350 BIOMT1 11 -0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 11 0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 11 0.000000 0.000000 1.000000 -48.45000 REMARK 350 BIOMT1 12 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 12 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 12 0.000000 0.000000 1.000000 -48.45000 REMARK 350 BIOMT1 13 -0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 13 -0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 13 0.000000 0.000000 1.000000 -48.45000 REMARK 350 BIOMT1 14 0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 14 -0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 14 0.000000 0.000000 1.000000 -48.45000 REMARK 350 BIOMT1 15 0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 15 0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 15 0.000000 0.000000 1.000000 -48.45000 REMARK 350 BIOMT1 16 0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 16 0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 16 0.000000 0.000000 1.000000 -32.30000 REMARK 350 BIOMT1 17 -0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 17 0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 17 0.000000 0.000000 1.000000 -32.30000 REMARK 350 BIOMT1 18 -0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 18 -0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 18 0.000000 0.000000 1.000000 -32.30000 REMARK 350 BIOMT1 19 0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 19 -0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 19 0.000000 0.000000 1.000000 -32.30000 REMARK 350 BIOMT1 20 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 20 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 20 0.000000 0.000000 1.000000 -32.30000 REMARK 350 BIOMT1 21 0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 21 0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 21 0.000000 0.000000 1.000000 -16.15000 REMARK 350 BIOMT1 22 -0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 22 0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 22 0.000000 0.000000 1.000000 -16.15000 REMARK 350 BIOMT1 23 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 23 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 23 0.000000 0.000000 1.000000 -16.15000 REMARK 350 BIOMT1 24 -0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 24 -0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 24 0.000000 0.000000 1.000000 -16.15000 REMARK 350 BIOMT1 25 0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 25 -0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 25 0.000000 0.000000 1.000000 -16.15000 REMARK 350 BIOMT1 26 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 26 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 26 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 27 0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 27 0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 27 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 28 -0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 28 0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 28 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 29 -0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 29 -0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 29 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 30 0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 30 -0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 30 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 31 0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 31 -0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 31 0.000000 0.000000 1.000000 16.15000 REMARK 350 BIOMT1 32 0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 32 0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 32 0.000000 0.000000 1.000000 16.15000 REMARK 350 BIOMT1 33 -0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 33 0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 33 0.000000 0.000000 1.000000 16.15000 REMARK 350 BIOMT1 34 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 34 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 34 0.000000 0.000000 1.000000 16.15000 REMARK 350 BIOMT1 35 -0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 35 -0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 35 0.000000 0.000000 1.000000 16.15000 REMARK 350 BIOMT1 36 0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 36 -0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 36 0.000000 0.000000 1.000000 32.30000 REMARK 350 BIOMT1 37 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 37 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 37 0.000000 0.000000 1.000000 32.30000 REMARK 350 BIOMT1 38 0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 38 0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 38 0.000000 0.000000 1.000000 32.30000 REMARK 350 BIOMT1 39 -0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 39 0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 39 0.000000 0.000000 1.000000 32.30000 REMARK 350 BIOMT1 40 -0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 40 -0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 40 0.000000 0.000000 1.000000 32.30000 REMARK 350 BIOMT1 41 -0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 41 -0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 41 0.000000 0.000000 1.000000 48.45000 REMARK 350 BIOMT1 42 0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 42 -0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 42 0.000000 0.000000 1.000000 48.45000 REMARK 350 BIOMT1 43 0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 43 0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 43 0.000000 0.000000 1.000000 48.45000 REMARK 350 BIOMT1 44 -0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 44 0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 44 0.000000 0.000000 1.000000 48.45000 REMARK 350 BIOMT1 45 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 45 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 45 0.000000 0.000000 1.000000 48.45000 REMARK 350 BIOMT1 46 -0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 46 -0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 46 0.000000 0.000000 1.000000 64.60000 REMARK 350 BIOMT1 47 0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 47 -0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 47 0.000000 0.000000 1.000000 64.60000 REMARK 350 BIOMT1 48 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 48 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 48 0.000000 0.000000 1.000000 64.60000 REMARK 350 BIOMT1 49 0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 49 0.951057 0.309017 0.000000 0.00000 REMARK 350 BIOMT3 49 0.000000 0.000000 1.000000 64.60000 REMARK 350 BIOMT1 50 -0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 50 0.587785 -0.809017 0.000000 0.00000 REMARK 350 BIOMT3 50 0.000000 0.000000 1.000000 64.60000 REMARK 350 BIOMT1 51 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 51 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 51 0.000000 0.000000 1.000000 80.75000 REMARK 350 BIOMT1 52 -0.309017 0.951057 0.000000 0.00000 REMARK 350 BIOMT2 52 -0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 52 0.000000 0.000000 1.000000 80.75000 REMARK 350 BIOMT1 53 0.809017 0.587785 0.000000 0.00000 REMARK 350 BIOMT2 53 -0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 53 0.000000 0.000000 1.000000 80.75000 REMARK 350 BIOMT1 54 0.809017 -0.587785 0.000000 0.00000 REMARK 350 BIOMT2 54 0.587785 0.809017 0.000000 0.00000 REMARK 350 BIOMT3 54 0.000000 0.000000 1.000000 80.75000 REMARK 350 BIOMT1 55 -0.309017 -0.951057 0.000000 0.00000 REMARK 350 BIOMT2 55 0.951057 -0.309017 0.000000 0.00000 REMARK 350 BIOMT3 55 0.000000 0.000000 1.000000 80.75000 REMARK 400 REMARK 400 COMPOUND REMARK 400 RESIDUE IN CHAIN A, TYR 44 TO MET WAS AN INTENTIONAL MUTATION REMARK 400 IN THE VIRAL GENOME, THIS MUTATION IS KNOWN TO IMPROVE REMARK 400 ORIENTATION FOR XRAY STUDIES. THE VIRUS WAS THEN GROWN IN THE REMARK 400 NORMAL WAY, NOT USING RECOMBINANT METHODS, SEE REFERENCE 1 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2C0W RELATED DB: PDB REMARK 900 MOLECULAR STRUCTURE OF FD FILAMENTOUS REMARK 900 BACTERIOPHAGE REFINED WITH RESPECT TO X-RAY REMARK 900 FIBRE DIFFRACTION REMARK 999 REMARK 999 SEQUENCE REMARK 999 Y21M MUTANT IN CHAIN DBREF 2C0X A 1 50 UNP P69539 COATB_BPFD 24 73 SEQADV 2C0X MET A 21 UNP P69539 TYR 44 ENGINEERED MUTATION SEQRES 1 A 50 ALA GLU GLY ASP ASP PRO ALA LYS ALA ALA PHE ASP SER SEQRES 2 A 50 LEU GLN ALA SER ALA THR GLU MET ILE GLY TYR ALA TRP SEQRES 3 A 50 ALA MET VAL VAL VAL ILE VAL GLY ALA THR ILE GLY ILE SEQRES 4 A 50 LYS LEU PHE LYS LYS PHE THR SER LYS ALA SER HELIX 1 1 ASP A 4 ALA A 49 1 46 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 ALA N :NH3+ -173:sc= -0.124 (180deg=-0.166) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 81:sc= 0.692 USER MOD Single : A 15 GLN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 17 SER OG : rot 76:sc= 0.163 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -119:sc= -2.41 (180deg=-6.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -161:sc= -0.57 (180deg=-1.26!) USER MOD Single : A 36 THR OG1 : rot 68:sc= 0.301 USER MOD Single : A 40 LYS NZ :NH3+ 156:sc= -0.117 (180deg=-0.589) USER MOD Single : A 43 LYS NZ :NH3+ -159:sc= -0.331 (180deg=-0.928) USER MOD Single : A 44 LYS NZ :NH3+ 141:sc= -0.427 (180deg=-1.48!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -161:sc= -0.224 (180deg=-0.693) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.857 -21.251 66.848 1.00 20.00 N ATOM 2 CA ALA A 1 18.698 -22.484 66.854 1.00 20.00 C ATOM 3 C ALA A 1 17.923 -23.708 67.386 1.00 20.00 C ATOM 4 O ALA A 1 18.348 -24.847 67.172 1.00 20.00 O ATOM 5 CB ALA A 1 19.965 -22.252 67.667 1.00 20.00 C ATOM 0 H1 ALA A 1 18.373 -20.481 66.375 1.00 20.00 H new ATOM 0 H2 ALA A 1 16.970 -21.438 66.338 1.00 20.00 H new ATOM 0 H3 ALA A 1 17.641 -20.973 67.827 1.00 20.00 H new ATOM 0 HA ALA A 1 18.974 -22.703 65.822 1.00 20.00 H new ATOM 0 HB1 ALA A 1 20.570 -23.158 67.664 1.00 20.00 H new ATOM 0 HB2 ALA A 1 20.535 -21.434 67.227 1.00 20.00 H new ATOM 0 HB3 ALA A 1 19.698 -21.998 68.693 1.00 20.00 H new ATOM 13 N GLU A 2 16.787 -23.460 68.074 1.00 20.00 N ATOM 14 CA GLU A 2 15.930 -24.510 68.639 1.00 20.00 C ATOM 15 C GLU A 2 14.460 -24.070 68.569 1.00 20.00 C ATOM 16 O GLU A 2 14.166 -22.872 68.648 1.00 20.00 O ATOM 17 CB GLU A 2 16.343 -24.827 70.090 1.00 20.00 C ATOM 18 CG GLU A 2 16.240 -23.644 71.067 1.00 20.00 C ATOM 19 CD GLU A 2 17.096 -23.815 72.313 1.00 20.00 C ATOM 20 OE1 GLU A 2 16.957 -24.854 72.995 1.00 20.00 O ATOM 21 OE2 GLU A 2 17.905 -22.909 72.606 1.00 20.00 O ATOM 0 H GLU A 2 16.442 -22.517 68.251 1.00 20.00 H new ATOM 0 HA GLU A 2 16.051 -25.422 68.054 1.00 20.00 H new ATOM 0 HB2 GLU A 2 15.719 -25.640 70.460 1.00 20.00 H new ATOM 0 HB3 GLU A 2 17.371 -25.189 70.089 1.00 20.00 H new ATOM 0 HG2 GLU A 2 16.538 -22.730 70.553 1.00 20.00 H new ATOM 0 HG3 GLU A 2 15.199 -23.517 71.365 1.00 20.00 H new ATOM 28 N GLY A 3 13.546 -25.033 68.381 1.00 20.00 N ATOM 29 CA GLY A 3 12.123 -24.715 68.255 1.00 20.00 C ATOM 30 C GLY A 3 11.732 -24.305 66.827 1.00 20.00 C ATOM 31 O GLY A 3 10.570 -23.961 66.585 1.00 20.00 O ATOM 0 H GLY A 3 13.767 -26.027 68.314 1.00 20.00 H new ATOM 0 HA2 GLY A 3 11.533 -25.581 68.554 1.00 20.00 H new ATOM 0 HA3 GLY A 3 11.873 -23.907 68.942 1.00 20.00 H new ATOM 35 N ASP A 4 12.707 -24.353 65.880 1.00 20.00 N ATOM 36 CA ASP A 4 12.493 -24.006 64.465 1.00 20.00 C ATOM 37 C ASP A 4 12.572 -25.255 63.559 1.00 20.00 C ATOM 38 O ASP A 4 12.044 -25.217 62.448 1.00 20.00 O ATOM 39 CB ASP A 4 13.524 -22.960 64.008 1.00 20.00 C ATOM 40 CG ASP A 4 13.295 -22.494 62.575 1.00 20.00 C ATOM 41 OD1 ASP A 4 12.314 -21.761 62.337 1.00 20.00 O ATOM 42 OD2 ASP A 4 14.077 -22.889 61.690 1.00 20.00 O ATOM 0 H ASP A 4 13.665 -24.636 66.087 1.00 20.00 H new ATOM 0 HA ASP A 4 11.491 -23.585 64.376 1.00 20.00 H new ATOM 0 HB2 ASP A 4 13.483 -22.100 64.676 1.00 20.00 H new ATOM 0 HB3 ASP A 4 14.525 -23.382 64.093 1.00 20.00 H new ATOM 47 N ASP A 5 13.219 -26.362 64.026 1.00 20.00 N ATOM 48 CA ASP A 5 13.326 -27.610 63.233 1.00 20.00 C ATOM 49 C ASP A 5 11.929 -28.031 62.690 1.00 20.00 C ATOM 50 O ASP A 5 11.794 -28.222 61.476 1.00 20.00 O ATOM 51 CB ASP A 5 13.969 -28.750 64.061 1.00 20.00 C ATOM 52 CG ASP A 5 15.429 -28.482 64.393 1.00 20.00 C ATOM 53 OD1 ASP A 5 16.286 -28.681 63.507 1.00 20.00 O ATOM 54 OD2 ASP A 5 15.710 -28.061 65.536 1.00 20.00 O ATOM 0 H ASP A 5 13.669 -26.410 64.940 1.00 20.00 H new ATOM 0 HA ASP A 5 13.980 -27.416 62.383 1.00 20.00 H new ATOM 0 HB2 ASP A 5 13.408 -28.882 64.986 1.00 20.00 H new ATOM 0 HB3 ASP A 5 13.892 -29.685 63.506 1.00 20.00 H new ATOM 59 N PRO A 6 10.857 -28.133 63.563 1.00 20.00 N ATOM 60 CA PRO A 6 9.488 -28.473 63.115 1.00 20.00 C ATOM 61 C PRO A 6 8.717 -27.286 62.419 1.00 20.00 C ATOM 62 O PRO A 6 7.566 -27.448 62.003 1.00 20.00 O ATOM 63 CB PRO A 6 8.780 -28.919 64.425 1.00 20.00 C ATOM 64 CG PRO A 6 9.828 -28.893 65.493 1.00 20.00 C ATOM 65 CD PRO A 6 10.856 -27.911 65.028 1.00 20.00 C ATOM 0 HA PRO A 6 9.509 -29.239 62.340 1.00 20.00 H new ATOM 0 HB2 PRO A 6 7.957 -28.248 64.671 1.00 20.00 H new ATOM 0 HB3 PRO A 6 8.357 -29.918 64.319 1.00 20.00 H new ATOM 0 HG2 PRO A 6 9.404 -28.591 66.451 1.00 20.00 H new ATOM 0 HG3 PRO A 6 10.266 -29.881 65.635 1.00 20.00 H new ATOM 0 HD2 PRO A 6 10.587 -26.887 65.285 1.00 20.00 H new ATOM 0 HD3 PRO A 6 11.833 -28.104 65.470 1.00 20.00 H new ATOM 73 N ALA A 7 9.381 -26.114 62.259 1.00 20.00 N ATOM 74 CA ALA A 7 8.846 -24.909 61.572 1.00 20.00 C ATOM 75 C ALA A 7 9.466 -24.890 60.125 1.00 20.00 C ATOM 76 O ALA A 7 8.838 -24.459 59.160 1.00 20.00 O ATOM 77 CB ALA A 7 9.185 -23.661 62.423 1.00 20.00 C ATOM 0 H ALA A 7 10.328 -25.976 62.613 1.00 20.00 H new ATOM 0 HA ALA A 7 7.761 -24.918 61.469 1.00 20.00 H new ATOM 0 HB1 ALA A 7 8.798 -22.769 61.931 1.00 20.00 H new ATOM 0 HB2 ALA A 7 8.729 -23.758 63.408 1.00 20.00 H new ATOM 0 HB3 ALA A 7 10.266 -23.576 62.530 1.00 20.00 H new ATOM 83 N LYS A 8 10.707 -25.467 60.086 1.00 20.00 N ATOM 84 CA LYS A 8 11.380 -25.665 58.786 1.00 20.00 C ATOM 85 C LYS A 8 10.470 -26.381 57.764 1.00 20.00 C ATOM 86 O LYS A 8 10.524 -26.070 56.561 1.00 20.00 O ATOM 87 CB LYS A 8 12.631 -26.504 58.932 1.00 20.00 C ATOM 88 CG LYS A 8 13.499 -26.496 57.674 1.00 20.00 C ATOM 89 CD LYS A 8 14.514 -27.616 57.658 1.00 20.00 C ATOM 90 CE LYS A 8 15.390 -27.621 58.924 1.00 20.00 C ATOM 91 NZ LYS A 8 16.789 -27.208 58.664 1.00 20.00 N ATOM 0 H LYS A 8 11.230 -25.785 60.902 1.00 20.00 H new ATOM 0 HA LYS A 8 11.627 -24.665 58.430 1.00 20.00 H new ATOM 0 HB2 LYS A 8 13.216 -26.133 59.774 1.00 20.00 H new ATOM 0 HB3 LYS A 8 12.349 -27.530 59.167 1.00 20.00 H new ATOM 0 HG2 LYS A 8 12.859 -26.579 56.796 1.00 20.00 H new ATOM 0 HG3 LYS A 8 14.018 -25.540 57.602 1.00 20.00 H new ATOM 0 HD2 LYS A 8 13.997 -28.572 57.571 1.00 20.00 H new ATOM 0 HD3 LYS A 8 15.150 -27.516 56.778 1.00 20.00 H new ATOM 0 HE2 LYS A 8 14.952 -26.952 59.665 1.00 20.00 H new ATOM 0 HE3 LYS A 8 15.387 -28.621 59.357 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.329 -27.231 59.553 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 17.222 -27.860 57.979 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 16.800 -26.243 58.277 1.00 20.00 H new ATOM 105 N ALA A 9 9.610 -27.318 58.230 1.00 20.00 N ATOM 106 CA ALA A 9 8.679 -28.048 57.354 1.00 20.00 C ATOM 107 C ALA A 9 7.493 -27.131 56.966 1.00 20.00 C ATOM 108 O ALA A 9 6.976 -27.199 55.859 1.00 20.00 O ATOM 109 CB ALA A 9 8.203 -29.347 58.014 1.00 20.00 C ATOM 0 H ALA A 9 9.546 -27.583 59.213 1.00 20.00 H new ATOM 0 HA ALA A 9 9.202 -28.332 56.441 1.00 20.00 H new ATOM 0 HB1 ALA A 9 7.517 -29.865 57.344 1.00 20.00 H new ATOM 0 HB2 ALA A 9 9.061 -29.986 58.220 1.00 20.00 H new ATOM 0 HB3 ALA A 9 7.692 -29.114 58.948 1.00 20.00 H new ATOM 115 N ALA A 10 7.143 -26.225 57.914 1.00 20.00 N ATOM 116 CA ALA A 10 6.108 -25.185 57.728 1.00 20.00 C ATOM 117 C ALA A 10 6.334 -24.461 56.380 1.00 20.00 C ATOM 118 O ALA A 10 5.523 -24.606 55.460 1.00 20.00 O ATOM 119 CB ALA A 10 6.168 -24.186 58.913 1.00 20.00 C ATOM 0 H ALA A 10 7.578 -26.199 58.836 1.00 20.00 H new ATOM 0 HA ALA A 10 5.119 -25.642 57.708 1.00 20.00 H new ATOM 0 HB1 ALA A 10 5.407 -23.417 58.780 1.00 20.00 H new ATOM 0 HB2 ALA A 10 5.987 -24.718 59.847 1.00 20.00 H new ATOM 0 HB3 ALA A 10 7.153 -23.719 58.946 1.00 20.00 H new ATOM 125 N PHE A 11 7.485 -23.738 56.259 1.00 20.00 N ATOM 126 CA PHE A 11 7.809 -23.079 54.980 1.00 20.00 C ATOM 127 C PHE A 11 8.101 -23.994 53.806 1.00 20.00 C ATOM 128 O PHE A 11 7.699 -23.638 52.691 1.00 20.00 O ATOM 129 CB PHE A 11 8.927 -22.064 55.114 1.00 20.00 C ATOM 130 CG PHE A 11 8.463 -20.729 55.643 1.00 20.00 C ATOM 131 CD1 PHE A 11 7.279 -20.142 55.186 1.00 20.00 C ATOM 132 CD2 PHE A 11 9.208 -20.060 56.591 1.00 20.00 C ATOM 133 CE1 PHE A 11 6.863 -18.930 55.664 1.00 20.00 C ATOM 134 CE2 PHE A 11 8.791 -18.845 57.071 1.00 20.00 C ATOM 135 CZ PHE A 11 7.616 -18.278 56.605 1.00 20.00 C ATOM 0 H PHE A 11 8.171 -23.606 57.002 1.00 20.00 H new ATOM 0 HA PHE A 11 6.872 -22.577 54.740 1.00 20.00 H new ATOM 0 HB2 PHE A 11 9.693 -22.464 55.779 1.00 20.00 H new ATOM 0 HB3 PHE A 11 9.394 -21.918 54.140 1.00 20.00 H new ATOM 0 HD1 PHE A 11 6.684 -20.654 54.444 1.00 20.00 H new ATOM 0 HD2 PHE A 11 10.126 -20.496 56.958 1.00 20.00 H new ATOM 0 HE1 PHE A 11 5.946 -18.489 55.302 1.00 20.00 H new ATOM 0 HE2 PHE A 11 9.380 -18.329 57.814 1.00 20.00 H new ATOM 0 HZ PHE A 11 7.293 -17.320 56.984 1.00 20.00 H new ATOM 145 N ASP A 12 8.729 -25.176 53.997 1.00 20.00 N ATOM 146 CA ASP A 12 8.931 -26.091 52.847 1.00 20.00 C ATOM 147 C ASP A 12 7.554 -26.557 52.332 1.00 20.00 C ATOM 148 O ASP A 12 7.380 -26.857 51.153 1.00 20.00 O ATOM 149 CB ASP A 12 9.834 -27.302 53.194 1.00 20.00 C ATOM 150 CG ASP A 12 11.319 -26.969 53.105 1.00 20.00 C ATOM 151 OD1 ASP A 12 11.807 -26.724 51.981 1.00 20.00 O ATOM 152 OD2 ASP A 12 11.986 -26.942 54.161 1.00 20.00 O ATOM 0 H ASP A 12 9.090 -25.510 54.891 1.00 20.00 H new ATOM 0 HA ASP A 12 9.456 -25.542 52.065 1.00 20.00 H new ATOM 0 HB2 ASP A 12 9.602 -27.647 54.202 1.00 20.00 H new ATOM 0 HB3 ASP A 12 9.608 -28.125 52.516 1.00 20.00 H new ATOM 157 N SER A 13 6.571 -26.547 53.255 1.00 20.00 N ATOM 158 CA SER A 13 5.199 -26.917 52.908 1.00 20.00 C ATOM 159 C SER A 13 4.558 -25.777 52.058 1.00 20.00 C ATOM 160 O SER A 13 3.948 -26.053 51.019 1.00 20.00 O ATOM 161 CB SER A 13 4.371 -27.245 54.194 1.00 20.00 C ATOM 162 OG SER A 13 4.752 -28.497 54.722 1.00 20.00 O ATOM 0 H SER A 13 6.706 -26.289 54.232 1.00 20.00 H new ATOM 0 HA SER A 13 5.202 -27.825 52.305 1.00 20.00 H new ATOM 0 HB2 SER A 13 4.525 -26.467 54.941 1.00 20.00 H new ATOM 0 HB3 SER A 13 3.307 -27.252 53.957 1.00 20.00 H new ATOM 0 HG SER A 13 5.574 -28.395 55.245 1.00 20.00 H new ATOM 168 N LEU A 14 4.752 -24.478 52.443 1.00 20.00 N ATOM 169 CA LEU A 14 4.238 -23.331 51.656 1.00 20.00 C ATOM 170 C LEU A 14 4.969 -23.220 50.317 1.00 20.00 C ATOM 171 O LEU A 14 4.324 -23.053 49.268 1.00 20.00 O ATOM 172 CB LEU A 14 4.346 -21.999 52.427 1.00 20.00 C ATOM 173 CG LEU A 14 3.191 -21.719 53.401 1.00 20.00 C ATOM 174 CD1 LEU A 14 3.189 -22.679 54.594 1.00 20.00 C ATOM 175 CD2 LEU A 14 3.244 -20.292 53.877 1.00 20.00 C ATOM 0 H LEU A 14 5.257 -24.210 53.287 1.00 20.00 H new ATOM 0 HA LEU A 14 3.181 -23.523 51.473 1.00 20.00 H new ATOM 0 HB2 LEU A 14 5.282 -21.994 52.986 1.00 20.00 H new ATOM 0 HB3 LEU A 14 4.400 -21.183 51.707 1.00 20.00 H new ATOM 0 HG LEU A 14 2.262 -21.883 52.855 1.00 20.00 H new ATOM 0 HD11 LEU A 14 2.354 -22.440 55.252 1.00 20.00 H new ATOM 0 HD12 LEU A 14 3.087 -23.704 54.236 1.00 20.00 H new ATOM 0 HD13 LEU A 14 4.125 -22.578 55.144 1.00 20.00 H new ATOM 0 HD21 LEU A 14 2.420 -20.108 54.566 1.00 20.00 H new ATOM 0 HD22 LEU A 14 4.191 -20.113 54.387 1.00 20.00 H new ATOM 0 HD23 LEU A 14 3.160 -19.620 53.023 1.00 20.00 H new ATOM 187 N GLN A 15 6.322 -23.345 50.350 1.00 20.00 N ATOM 188 CA GLN A 15 7.147 -23.306 49.109 1.00 20.00 C ATOM 189 C GLN A 15 6.793 -24.444 48.138 1.00 20.00 C ATOM 190 O GLN A 15 6.703 -24.218 46.929 1.00 20.00 O ATOM 191 CB GLN A 15 8.644 -23.398 49.398 1.00 20.00 C ATOM 192 CG GLN A 15 9.268 -22.108 49.888 1.00 20.00 C ATOM 193 CD GLN A 15 10.801 -22.105 49.913 1.00 20.00 C ATOM 194 OE1 GLN A 15 11.468 -23.226 49.589 1.00 20.00 O flip ATOM 195 NE2 GLN A 15 11.401 -21.078 50.224 1.00 20.00 N flip ATOM 0 H GLN A 15 6.860 -23.472 51.207 1.00 20.00 H new ATOM 0 HA GLN A 15 6.918 -22.342 48.654 1.00 20.00 H new ATOM 0 HB2 GLN A 15 8.810 -24.174 50.145 1.00 20.00 H new ATOM 0 HB3 GLN A 15 9.158 -23.714 48.490 1.00 20.00 H new ATOM 0 HG2 GLN A 15 8.927 -21.291 49.252 1.00 20.00 H new ATOM 0 HG3 GLN A 15 8.902 -21.903 50.894 1.00 20.00 H new ATOM 0 HE21 GLN A 15 10.879 -20.236 50.467 1.00 20.00 H new ATOM 0 HE22 GLN A 15 12.421 -21.068 50.239 1.00 20.00 H new ATOM 204 N ALA A 16 6.577 -25.675 48.669 1.00 20.00 N ATOM 205 CA ALA A 16 6.200 -26.848 47.848 1.00 20.00 C ATOM 206 C ALA A 16 4.830 -26.592 47.185 1.00 20.00 C ATOM 207 O ALA A 16 4.546 -27.110 46.101 1.00 20.00 O ATOM 208 CB ALA A 16 6.174 -28.119 48.705 1.00 20.00 C ATOM 0 H ALA A 16 6.659 -25.878 49.665 1.00 20.00 H new ATOM 0 HA ALA A 16 6.944 -26.996 47.065 1.00 20.00 H new ATOM 0 HB1 ALA A 16 5.895 -28.971 48.084 1.00 20.00 H new ATOM 0 HB2 ALA A 16 7.162 -28.290 49.133 1.00 20.00 H new ATOM 0 HB3 ALA A 16 5.447 -28.001 49.508 1.00 20.00 H new ATOM 214 N SER A 17 3.994 -25.785 47.886 1.00 20.00 N ATOM 215 CA SER A 17 2.649 -25.463 47.388 1.00 20.00 C ATOM 216 C SER A 17 2.832 -24.457 46.245 1.00 20.00 C ATOM 217 O SER A 17 2.155 -24.553 45.221 1.00 20.00 O ATOM 218 CB SER A 17 1.738 -24.821 48.448 1.00 20.00 C ATOM 219 OG SER A 17 1.292 -25.764 49.391 1.00 20.00 O ATOM 0 H SER A 17 4.229 -25.356 48.781 1.00 20.00 H new ATOM 0 HA SER A 17 2.168 -26.392 47.081 1.00 20.00 H new ATOM 0 HB2 SER A 17 2.279 -24.024 48.958 1.00 20.00 H new ATOM 0 HB3 SER A 17 0.879 -24.361 47.959 1.00 20.00 H new ATOM 0 HG SER A 17 2.018 -25.970 50.016 1.00 20.00 H new ATOM 225 N ALA A 18 3.817 -23.515 46.424 1.00 20.00 N ATOM 226 CA ALA A 18 4.171 -22.500 45.420 1.00 20.00 C ATOM 227 C ALA A 18 4.542 -23.162 44.094 1.00 20.00 C ATOM 228 O ALA A 18 3.957 -22.843 43.068 1.00 20.00 O ATOM 229 CB ALA A 18 5.328 -21.610 45.910 1.00 20.00 C ATOM 0 H ALA A 18 4.376 -23.455 47.275 1.00 20.00 H new ATOM 0 HA ALA A 18 3.297 -21.867 45.266 1.00 20.00 H new ATOM 0 HB1 ALA A 18 5.566 -20.870 45.146 1.00 20.00 H new ATOM 0 HB2 ALA A 18 5.033 -21.102 46.828 1.00 20.00 H new ATOM 0 HB3 ALA A 18 6.205 -22.227 46.103 1.00 20.00 H new ATOM 235 N THR A 19 5.486 -24.139 44.134 1.00 20.00 N ATOM 236 CA THR A 19 5.899 -24.905 42.940 1.00 20.00 C ATOM 237 C THR A 19 4.686 -25.555 42.212 1.00 20.00 C ATOM 238 O THR A 19 4.703 -25.662 40.979 1.00 20.00 O ATOM 239 CB THR A 19 6.967 -25.975 43.291 1.00 20.00 C ATOM 240 OG1 THR A 19 8.089 -25.384 43.942 1.00 20.00 O ATOM 241 CG2 THR A 19 7.488 -26.736 42.075 1.00 20.00 C ATOM 0 H THR A 19 5.974 -24.411 44.987 1.00 20.00 H new ATOM 0 HA THR A 19 6.349 -24.190 42.251 1.00 20.00 H new ATOM 0 HB THR A 19 6.456 -26.678 43.949 1.00 20.00 H new ATOM 0 HG1 THR A 19 8.747 -26.078 44.154 1.00 20.00 H new ATOM 0 HG21 THR A 19 8.231 -27.467 42.394 1.00 20.00 H new ATOM 0 HG22 THR A 19 6.661 -27.249 41.585 1.00 20.00 H new ATOM 0 HG23 THR A 19 7.945 -26.036 41.376 1.00 20.00 H new ATOM 249 N GLU A 20 3.633 -25.969 42.964 1.00 20.00 N ATOM 250 CA GLU A 20 2.390 -26.578 42.410 1.00 20.00 C ATOM 251 C GLU A 20 1.572 -25.588 41.589 1.00 20.00 C ATOM 252 O GLU A 20 1.053 -25.941 40.524 1.00 20.00 O ATOM 253 CB GLU A 20 1.467 -27.083 43.526 1.00 20.00 C ATOM 254 CG GLU A 20 1.828 -28.438 44.115 1.00 20.00 C ATOM 255 CD GLU A 20 0.670 -29.121 44.834 1.00 20.00 C ATOM 256 OE1 GLU A 20 -0.447 -28.559 44.867 1.00 20.00 O ATOM 257 OE2 GLU A 20 0.877 -30.229 45.363 1.00 20.00 O ATOM 0 H GLU A 20 3.621 -25.890 43.981 1.00 20.00 H new ATOM 0 HA GLU A 20 2.733 -27.398 41.779 1.00 20.00 H new ATOM 0 HB2 GLU A 20 1.462 -26.347 44.330 1.00 20.00 H new ATOM 0 HB3 GLU A 20 0.450 -27.136 43.136 1.00 20.00 H new ATOM 0 HG2 GLU A 20 2.183 -29.089 43.316 1.00 20.00 H new ATOM 0 HG3 GLU A 20 2.655 -28.312 44.814 1.00 20.00 H new ATOM 264 N MET A 21 1.388 -24.377 42.139 1.00 20.00 N ATOM 265 CA MET A 21 0.562 -23.372 41.475 1.00 20.00 C ATOM 266 C MET A 21 1.417 -22.610 40.456 1.00 20.00 C ATOM 267 O MET A 21 0.910 -22.238 39.409 1.00 20.00 O ATOM 268 CB MET A 21 -0.126 -22.412 42.470 1.00 20.00 C ATOM 269 CG MET A 21 -1.034 -23.109 43.496 1.00 20.00 C ATOM 270 SD MET A 21 -1.151 -22.250 45.086 1.00 20.00 S ATOM 271 CE MET A 21 0.566 -22.140 45.580 1.00 20.00 C ATOM 0 H MET A 21 1.794 -24.079 43.026 1.00 20.00 H new ATOM 0 HA MET A 21 -0.247 -23.886 40.957 1.00 20.00 H new ATOM 0 HB2 MET A 21 0.640 -21.850 43.003 1.00 20.00 H new ATOM 0 HB3 MET A 21 -0.719 -21.690 41.909 1.00 20.00 H new ATOM 0 HG2 MET A 21 -2.034 -23.206 43.073 1.00 20.00 H new ATOM 0 HG3 MET A 21 -0.661 -24.119 43.668 1.00 20.00 H new ATOM 0 HE1 MET A 21 0.709 -22.673 46.520 1.00 20.00 H new ATOM 0 HE2 MET A 21 1.195 -22.587 44.810 1.00 20.00 H new ATOM 0 HE3 MET A 21 0.841 -21.093 45.711 1.00 20.00 H new ATOM 281 N ILE A 22 2.743 -22.458 40.716 1.00 20.00 N ATOM 282 CA ILE A 22 3.680 -21.824 39.774 1.00 20.00 C ATOM 283 C ILE A 22 3.635 -22.513 38.382 1.00 20.00 C ATOM 284 O ILE A 22 3.690 -21.839 37.353 1.00 20.00 O ATOM 285 CB ILE A 22 5.149 -21.828 40.348 1.00 20.00 C ATOM 286 CG1 ILE A 22 5.366 -20.698 41.401 1.00 20.00 C ATOM 287 CG2 ILE A 22 6.190 -21.746 39.225 1.00 20.00 C ATOM 288 CD1 ILE A 22 5.068 -19.289 40.909 1.00 20.00 C ATOM 0 H ILE A 22 3.182 -22.772 41.582 1.00 20.00 H new ATOM 0 HA ILE A 22 3.366 -20.788 39.646 1.00 20.00 H new ATOM 0 HB ILE A 22 5.287 -22.780 40.861 1.00 20.00 H new ATOM 0 HG12 ILE A 22 4.737 -20.904 42.267 1.00 20.00 H new ATOM 0 HG13 ILE A 22 6.400 -20.735 41.743 1.00 20.00 H new ATOM 0 HG21 ILE A 22 7.191 -21.751 39.656 1.00 20.00 H new ATOM 0 HG22 ILE A 22 6.077 -22.603 38.561 1.00 20.00 H new ATOM 0 HG23 ILE A 22 6.043 -20.826 38.659 1.00 20.00 H new ATOM 0 HD11 ILE A 22 5.249 -18.577 41.714 1.00 20.00 H new ATOM 0 HD12 ILE A 22 5.715 -19.054 40.064 1.00 20.00 H new ATOM 0 HD13 ILE A 22 4.026 -19.226 40.596 1.00 20.00 H new ATOM 300 N GLY A 23 3.469 -23.865 38.402 1.00 20.00 N ATOM 301 CA GLY A 23 3.345 -24.647 37.149 1.00 20.00 C ATOM 302 C GLY A 23 2.105 -24.242 36.327 1.00 20.00 C ATOM 303 O GLY A 23 1.985 -24.587 35.151 1.00 20.00 O ATOM 0 H GLY A 23 3.419 -24.422 39.255 1.00 20.00 H new ATOM 0 HA2 GLY A 23 4.241 -24.505 36.545 1.00 20.00 H new ATOM 0 HA3 GLY A 23 3.288 -25.708 37.390 1.00 20.00 H new ATOM 307 N TYR A 24 1.187 -23.544 37.025 1.00 20.00 N ATOM 308 CA TYR A 24 -0.074 -23.147 36.392 1.00 20.00 C ATOM 309 C TYR A 24 0.118 -21.787 35.765 1.00 20.00 C ATOM 310 O TYR A 24 -0.373 -21.554 34.691 1.00 20.00 O ATOM 311 CB TYR A 24 -1.280 -23.127 37.333 1.00 20.00 C ATOM 312 CG TYR A 24 -1.660 -24.455 37.949 1.00 20.00 C ATOM 313 CD1 TYR A 24 -0.900 -25.614 37.775 1.00 20.00 C ATOM 314 CD2 TYR A 24 -2.798 -24.541 38.722 1.00 20.00 C ATOM 315 CE1 TYR A 24 -1.268 -26.790 38.355 1.00 20.00 C ATOM 316 CE2 TYR A 24 -3.169 -25.719 39.312 1.00 20.00 C ATOM 317 CZ TYR A 24 -2.397 -26.839 39.125 1.00 20.00 C ATOM 318 OH TYR A 24 -2.741 -28.009 39.718 1.00 20.00 O ATOM 0 H TYR A 24 1.294 -23.254 37.997 1.00 20.00 H new ATOM 0 HA TYR A 24 -0.309 -23.906 35.646 1.00 20.00 H new ATOM 0 HB2 TYR A 24 -1.077 -22.420 38.138 1.00 20.00 H new ATOM 0 HB3 TYR A 24 -2.140 -22.745 36.782 1.00 20.00 H new ATOM 0 HD1 TYR A 24 -0.006 -25.577 37.171 1.00 20.00 H new ATOM 0 HD2 TYR A 24 -3.409 -23.662 38.865 1.00 20.00 H new ATOM 0 HE1 TYR A 24 -0.672 -27.678 38.208 1.00 20.00 H new ATOM 0 HE2 TYR A 24 -4.061 -25.767 39.919 1.00 20.00 H new ATOM 0 HH TYR A 24 -3.566 -27.885 40.232 1.00 20.00 H new ATOM 328 N ALA A 25 0.898 -20.911 36.436 1.00 20.00 N ATOM 329 CA ALA A 25 1.182 -19.576 35.901 1.00 20.00 C ATOM 330 C ALA A 25 2.054 -19.718 34.623 1.00 20.00 C ATOM 331 O ALA A 25 1.772 -19.070 33.617 1.00 20.00 O ATOM 332 CB ALA A 25 1.849 -18.698 36.979 1.00 20.00 C ATOM 0 H ALA A 25 1.334 -21.108 37.337 1.00 20.00 H new ATOM 0 HA ALA A 25 0.255 -19.075 35.621 1.00 20.00 H new ATOM 0 HB1 ALA A 25 2.054 -17.710 36.568 1.00 20.00 H new ATOM 0 HB2 ALA A 25 1.181 -18.603 37.835 1.00 20.00 H new ATOM 0 HB3 ALA A 25 2.784 -19.160 37.297 1.00 20.00 H new ATOM 338 N TRP A 26 3.078 -20.631 34.675 1.00 20.00 N ATOM 339 CA TRP A 26 3.942 -20.938 33.499 1.00 20.00 C ATOM 340 C TRP A 26 3.161 -21.533 32.314 1.00 20.00 C ATOM 341 O TRP A 26 3.233 -20.998 31.199 1.00 20.00 O ATOM 342 CB TRP A 26 5.071 -21.931 33.889 1.00 20.00 C ATOM 343 CG TRP A 26 6.299 -21.288 34.450 1.00 20.00 C ATOM 344 CD1 TRP A 26 6.514 -20.971 35.753 1.00 20.00 C ATOM 345 CD2 TRP A 26 7.505 -20.950 33.751 1.00 20.00 C ATOM 346 NE1 TRP A 26 7.768 -20.436 35.905 1.00 20.00 N ATOM 347 CE2 TRP A 26 8.389 -20.401 34.694 1.00 20.00 C ATOM 348 CE3 TRP A 26 7.925 -21.040 32.417 1.00 20.00 C ATOM 349 CZ2 TRP A 26 9.657 -19.946 34.361 1.00 20.00 C ATOM 350 CZ3 TRP A 26 9.190 -20.588 32.085 1.00 20.00 C ATOM 351 CH2 TRP A 26 10.042 -20.044 33.057 1.00 20.00 C ATOM 0 H TRP A 26 3.318 -21.159 35.514 1.00 20.00 H new ATOM 0 HA TRP A 26 4.362 -19.982 33.185 1.00 20.00 H new ATOM 0 HB2 TRP A 26 4.679 -22.637 34.622 1.00 20.00 H new ATOM 0 HB3 TRP A 26 5.350 -22.508 33.008 1.00 20.00 H new ATOM 0 HD1 TRP A 26 5.802 -21.118 36.552 1.00 20.00 H new ATOM 0 HE1 TRP A 26 8.171 -20.115 36.785 1.00 20.00 H new ATOM 0 HE3 TRP A 26 7.273 -21.454 31.662 1.00 20.00 H new ATOM 0 HZ2 TRP A 26 10.316 -19.529 35.109 1.00 20.00 H new ATOM 0 HZ3 TRP A 26 9.527 -20.655 31.061 1.00 20.00 H new ATOM 0 HH2 TRP A 26 11.022 -19.696 32.767 1.00 20.00 H new ATOM 362 N ALA A 27 2.366 -22.618 32.552 1.00 20.00 N ATOM 363 CA ALA A 27 1.538 -23.222 31.476 1.00 20.00 C ATOM 364 C ALA A 27 0.381 -22.295 31.055 1.00 20.00 C ATOM 365 O ALA A 27 0.003 -22.288 29.896 1.00 20.00 O ATOM 366 CB ALA A 27 1.010 -24.618 31.845 1.00 20.00 C ATOM 0 H ALA A 27 2.285 -23.079 33.458 1.00 20.00 H new ATOM 0 HA ALA A 27 2.203 -23.346 30.621 1.00 20.00 H new ATOM 0 HB1 ALA A 27 0.412 -25.010 31.022 1.00 20.00 H new ATOM 0 HB2 ALA A 27 1.850 -25.286 32.034 1.00 20.00 H new ATOM 0 HB3 ALA A 27 0.393 -24.549 32.741 1.00 20.00 H new ATOM 372 N MET A 28 -0.132 -21.505 32.022 1.00 20.00 N ATOM 373 CA MET A 28 -1.247 -20.541 31.763 1.00 20.00 C ATOM 374 C MET A 28 -0.909 -19.614 30.606 1.00 20.00 C ATOM 375 O MET A 28 -1.695 -19.469 29.666 1.00 20.00 O ATOM 376 CB MET A 28 -1.528 -19.657 32.984 1.00 20.00 C ATOM 377 CG MET A 28 -2.499 -20.250 34.003 1.00 20.00 C ATOM 378 SD MET A 28 -4.248 -20.107 33.561 1.00 20.00 S ATOM 379 CE MET A 28 -4.348 -18.484 32.831 1.00 20.00 C ATOM 0 H MET A 28 0.199 -21.508 32.987 1.00 20.00 H new ATOM 0 HA MET A 28 -2.123 -21.146 31.530 1.00 20.00 H new ATOM 0 HB2 MET A 28 -0.583 -19.446 33.485 1.00 20.00 H new ATOM 0 HB3 MET A 28 -1.926 -18.703 32.639 1.00 20.00 H new ATOM 0 HG2 MET A 28 -2.259 -21.304 34.141 1.00 20.00 H new ATOM 0 HG3 MET A 28 -2.340 -19.759 34.963 1.00 20.00 H new ATOM 0 HE1 MET A 28 -5.385 -18.148 32.832 1.00 20.00 H new ATOM 0 HE2 MET A 28 -3.740 -17.787 33.409 1.00 20.00 H new ATOM 0 HE3 MET A 28 -3.980 -18.523 31.806 1.00 20.00 H new ATOM 389 N VAL A 29 0.268 -18.978 30.695 1.00 20.00 N ATOM 390 CA VAL A 29 0.741 -18.037 29.683 1.00 20.00 C ATOM 391 C VAL A 29 0.897 -18.791 28.388 1.00 20.00 C ATOM 392 O VAL A 29 0.496 -18.288 27.352 1.00 20.00 O ATOM 393 CB VAL A 29 2.099 -17.385 30.054 1.00 20.00 C ATOM 394 CG1 VAL A 29 2.764 -16.720 28.833 1.00 20.00 C ATOM 395 CG2 VAL A 29 1.905 -16.396 31.193 1.00 20.00 C ATOM 0 H VAL A 29 0.915 -19.105 31.473 1.00 20.00 H new ATOM 0 HA VAL A 29 0.012 -17.231 29.602 1.00 20.00 H new ATOM 0 HB VAL A 29 2.777 -18.170 30.389 1.00 20.00 H new ATOM 0 HG11 VAL A 29 3.713 -16.275 29.133 1.00 20.00 H new ATOM 0 HG12 VAL A 29 2.943 -17.470 28.063 1.00 20.00 H new ATOM 0 HG13 VAL A 29 2.108 -15.944 28.439 1.00 20.00 H new ATOM 0 HG21 VAL A 29 2.863 -15.942 31.448 1.00 20.00 H new ATOM 0 HG22 VAL A 29 1.206 -15.619 30.885 1.00 20.00 H new ATOM 0 HG23 VAL A 29 1.507 -16.917 32.064 1.00 20.00 H new ATOM 405 N VAL A 30 1.493 -20.009 28.449 1.00 20.00 N ATOM 406 CA VAL A 30 1.682 -20.783 27.233 1.00 20.00 C ATOM 407 C VAL A 30 0.372 -21.214 26.629 1.00 20.00 C ATOM 408 O VAL A 30 0.274 -21.206 25.404 1.00 20.00 O ATOM 409 CB VAL A 30 2.617 -22.020 27.363 1.00 20.00 C ATOM 410 CG1 VAL A 30 2.365 -23.065 26.250 1.00 20.00 C ATOM 411 CG2 VAL A 30 4.040 -21.529 27.303 1.00 20.00 C ATOM 0 H VAL A 30 1.834 -20.449 29.303 1.00 20.00 H new ATOM 0 HA VAL A 30 2.191 -20.083 26.571 1.00 20.00 H new ATOM 0 HB VAL A 30 2.414 -22.521 28.310 1.00 20.00 H new ATOM 0 HG11 VAL A 30 3.041 -23.909 26.384 1.00 20.00 H new ATOM 0 HG12 VAL A 30 1.334 -23.414 26.305 1.00 20.00 H new ATOM 0 HG13 VAL A 30 2.542 -22.609 25.276 1.00 20.00 H new ATOM 0 HG21 VAL A 30 4.721 -22.375 27.392 1.00 20.00 H new ATOM 0 HG22 VAL A 30 4.211 -21.024 26.352 1.00 20.00 H new ATOM 0 HG23 VAL A 30 4.219 -20.832 28.121 1.00 20.00 H new ATOM 421 N VAL A 31 -0.695 -21.564 27.381 1.00 20.00 N ATOM 422 CA VAL A 31 -2.025 -21.970 26.933 1.00 20.00 C ATOM 423 C VAL A 31 -2.617 -20.805 26.146 1.00 20.00 C ATOM 424 O VAL A 31 -3.328 -20.997 25.157 1.00 20.00 O ATOM 425 CB VAL A 31 -2.924 -22.313 28.199 1.00 20.00 C ATOM 426 CG1 VAL A 31 -4.375 -22.625 27.818 1.00 20.00 C ATOM 427 CG2 VAL A 31 -2.331 -23.462 29.044 1.00 20.00 C ATOM 0 H VAL A 31 -0.632 -21.567 28.399 1.00 20.00 H new ATOM 0 HA VAL A 31 -1.979 -22.858 26.302 1.00 20.00 H new ATOM 0 HB VAL A 31 -2.927 -21.412 28.812 1.00 20.00 H new ATOM 0 HG11 VAL A 31 -4.947 -22.853 28.718 1.00 20.00 H new ATOM 0 HG12 VAL A 31 -4.814 -21.761 27.318 1.00 20.00 H new ATOM 0 HG13 VAL A 31 -4.398 -23.483 27.147 1.00 20.00 H new ATOM 0 HG21 VAL A 31 -2.981 -23.659 29.897 1.00 20.00 H new ATOM 0 HG22 VAL A 31 -2.253 -24.361 28.432 1.00 20.00 H new ATOM 0 HG23 VAL A 31 -1.341 -23.178 29.400 1.00 20.00 H new ATOM 437 N ILE A 32 -2.359 -19.591 26.667 1.00 20.00 N ATOM 438 CA ILE A 32 -2.906 -18.361 26.078 1.00 20.00 C ATOM 439 C ILE A 32 -2.051 -17.906 24.894 1.00 20.00 C ATOM 440 O ILE A 32 -2.543 -17.346 23.905 1.00 20.00 O ATOM 441 CB ILE A 32 -2.941 -17.172 27.038 1.00 20.00 C ATOM 442 CG1 ILE A 32 -3.652 -17.468 28.372 1.00 20.00 C ATOM 443 CG2 ILE A 32 -3.607 -16.000 26.329 1.00 20.00 C ATOM 444 CD1 ILE A 32 -3.302 -16.473 29.470 1.00 20.00 C ATOM 0 H ILE A 32 -1.777 -19.439 27.491 1.00 20.00 H new ATOM 0 HA ILE A 32 -3.924 -18.628 25.792 1.00 20.00 H new ATOM 0 HB ILE A 32 -1.911 -16.936 27.306 1.00 20.00 H new ATOM 0 HG12 ILE A 32 -4.730 -17.459 28.212 1.00 20.00 H new ATOM 0 HG13 ILE A 32 -3.388 -18.472 28.703 1.00 20.00 H new ATOM 0 HG21 ILE A 32 -3.641 -15.141 26.999 1.00 20.00 H new ATOM 0 HG22 ILE A 32 -3.036 -15.742 25.437 1.00 20.00 H new ATOM 0 HG23 ILE A 32 -4.621 -16.277 26.042 1.00 20.00 H new ATOM 0 HD11 ILE A 32 -3.835 -16.737 30.383 1.00 20.00 H new ATOM 0 HD12 ILE A 32 -2.228 -16.499 29.656 1.00 20.00 H new ATOM 0 HD13 ILE A 32 -3.592 -15.470 29.158 1.00 20.00 H new ATOM 456 N VAL A 33 -0.749 -18.109 25.031 1.00 20.00 N ATOM 457 CA VAL A 33 0.240 -17.722 24.005 1.00 20.00 C ATOM 458 C VAL A 33 0.118 -18.643 22.794 1.00 20.00 C ATOM 459 O VAL A 33 0.303 -18.187 21.671 1.00 20.00 O ATOM 460 CB VAL A 33 1.720 -17.664 24.521 1.00 20.00 C ATOM 461 CG1 VAL A 33 2.735 -17.687 23.378 1.00 20.00 C ATOM 462 CG2 VAL A 33 1.976 -16.429 25.404 1.00 20.00 C ATOM 0 H VAL A 33 -0.336 -18.547 25.854 1.00 20.00 H new ATOM 0 HA VAL A 33 0.000 -16.698 23.720 1.00 20.00 H new ATOM 0 HB VAL A 33 1.856 -18.562 25.123 1.00 20.00 H new ATOM 0 HG11 VAL A 33 3.745 -17.645 23.787 1.00 20.00 H new ATOM 0 HG12 VAL A 33 2.614 -18.605 22.803 1.00 20.00 H new ATOM 0 HG13 VAL A 33 2.571 -16.827 22.728 1.00 20.00 H new ATOM 0 HG21 VAL A 33 3.013 -16.430 25.739 1.00 20.00 H new ATOM 0 HG22 VAL A 33 1.781 -15.524 24.829 1.00 20.00 H new ATOM 0 HG23 VAL A 33 1.315 -16.458 26.270 1.00 20.00 H new ATOM 472 N GLY A 34 -0.260 -19.941 23.023 1.00 20.00 N ATOM 473 CA GLY A 34 -0.482 -20.859 21.930 1.00 20.00 C ATOM 474 C GLY A 34 -1.254 -20.162 20.843 1.00 20.00 C ATOM 475 O GLY A 34 -0.685 -19.831 19.814 1.00 20.00 O ATOM 0 H GLY A 34 -0.407 -20.340 23.950 1.00 20.00 H new ATOM 0 HA2 GLY A 34 0.471 -21.217 21.542 1.00 20.00 H new ATOM 0 HA3 GLY A 34 -1.032 -21.732 22.280 1.00 20.00 H new ATOM 479 N ALA A 35 -2.488 -19.750 21.188 1.00 20.00 N ATOM 480 CA ALA A 35 -3.294 -18.869 20.330 1.00 20.00 C ATOM 481 C ALA A 35 -2.647 -17.521 20.049 1.00 20.00 C ATOM 482 O ALA A 35 -2.660 -17.061 18.914 1.00 20.00 O ATOM 483 CB ALA A 35 -4.704 -18.617 20.894 1.00 20.00 C ATOM 0 H ALA A 35 -2.948 -20.016 22.059 1.00 20.00 H new ATOM 0 HA ALA A 35 -3.364 -19.421 19.393 1.00 20.00 H new ATOM 0 HB1 ALA A 35 -5.254 -17.960 20.220 1.00 20.00 H new ATOM 0 HB2 ALA A 35 -5.233 -19.565 20.988 1.00 20.00 H new ATOM 0 HB3 ALA A 35 -4.625 -18.147 21.874 1.00 20.00 H new ATOM 489 N THR A 36 -2.086 -16.850 21.074 1.00 20.00 N ATOM 490 CA THR A 36 -1.475 -15.534 20.818 1.00 20.00 C ATOM 491 C THR A 36 -0.600 -15.576 19.564 1.00 20.00 C ATOM 492 O THR A 36 -0.917 -14.892 18.586 1.00 20.00 O ATOM 493 CB THR A 36 -0.726 -15.024 22.067 1.00 20.00 C ATOM 494 OG1 THR A 36 -1.597 -15.085 23.185 1.00 20.00 O ATOM 495 CG2 THR A 36 -0.252 -13.600 21.997 1.00 20.00 C ATOM 0 H THR A 36 -2.043 -17.177 22.039 1.00 20.00 H new ATOM 0 HA THR A 36 -2.264 -14.809 20.617 1.00 20.00 H new ATOM 0 HB THR A 36 0.151 -15.667 22.143 1.00 20.00 H new ATOM 0 HG1 THR A 36 -1.785 -16.022 23.402 1.00 20.00 H new ATOM 0 HG21 THR A 36 0.261 -13.341 22.923 1.00 20.00 H new ATOM 0 HG22 THR A 36 0.434 -13.486 21.158 1.00 20.00 H new ATOM 0 HG23 THR A 36 -1.107 -12.938 21.859 1.00 20.00 H new ATOM 503 N ILE A 37 0.441 -16.429 19.578 1.00 20.00 N ATOM 504 CA ILE A 37 1.310 -16.621 18.423 1.00 20.00 C ATOM 505 C ILE A 37 0.599 -17.259 17.237 1.00 20.00 C ATOM 506 O ILE A 37 0.782 -16.795 16.106 1.00 20.00 O ATOM 507 CB ILE A 37 2.551 -17.469 18.758 1.00 20.00 C ATOM 508 CG1 ILE A 37 3.546 -16.589 19.529 1.00 20.00 C ATOM 509 CG2 ILE A 37 3.169 -18.050 17.460 1.00 20.00 C ATOM 510 CD1 ILE A 37 4.820 -17.278 19.931 1.00 20.00 C ATOM 0 H ILE A 37 0.694 -16.996 20.387 1.00 20.00 H new ATOM 0 HA ILE A 37 1.619 -15.613 18.145 1.00 20.00 H new ATOM 0 HB ILE A 37 2.278 -18.318 19.385 1.00 20.00 H new ATOM 0 HG12 ILE A 37 3.796 -15.724 18.914 1.00 20.00 H new ATOM 0 HG13 ILE A 37 3.055 -16.211 20.426 1.00 20.00 H new ATOM 0 HG21 ILE A 37 4.046 -18.648 17.710 1.00 20.00 H new ATOM 0 HG22 ILE A 37 2.434 -18.678 16.956 1.00 20.00 H new ATOM 0 HG23 ILE A 37 3.463 -17.234 16.800 1.00 20.00 H new ATOM 0 HD11 ILE A 37 5.458 -16.577 20.469 1.00 20.00 H new ATOM 0 HD12 ILE A 37 4.587 -18.126 20.575 1.00 20.00 H new ATOM 0 HD13 ILE A 37 5.339 -17.631 19.040 1.00 20.00 H new ATOM 522 N GLY A 38 -0.182 -18.334 17.461 1.00 20.00 N ATOM 523 CA GLY A 38 -0.851 -18.996 16.344 1.00 20.00 C ATOM 524 C GLY A 38 -1.728 -18.049 15.542 1.00 20.00 C ATOM 525 O GLY A 38 -1.711 -18.080 14.321 1.00 20.00 O ATOM 0 H GLY A 38 -0.357 -18.746 18.378 1.00 20.00 H new ATOM 0 HA2 GLY A 38 -0.102 -19.436 15.686 1.00 20.00 H new ATOM 0 HA3 GLY A 38 -1.461 -19.815 16.725 1.00 20.00 H new ATOM 529 N ILE A 39 -2.456 -17.158 16.230 1.00 20.00 N ATOM 530 CA ILE A 39 -3.328 -16.146 15.605 1.00 20.00 C ATOM 531 C ILE A 39 -2.478 -15.164 14.764 1.00 20.00 C ATOM 532 O ILE A 39 -2.836 -14.865 13.620 1.00 20.00 O ATOM 533 CB ILE A 39 -4.235 -15.430 16.691 1.00 20.00 C ATOM 534 CG1 ILE A 39 -5.434 -16.363 17.067 1.00 20.00 C ATOM 535 CG2 ILE A 39 -4.768 -14.063 16.212 1.00 20.00 C ATOM 536 CD1 ILE A 39 -5.073 -17.715 17.678 1.00 20.00 C ATOM 0 H ILE A 39 -2.458 -17.117 17.249 1.00 20.00 H new ATOM 0 HA ILE A 39 -4.020 -16.633 14.918 1.00 20.00 H new ATOM 0 HB ILE A 39 -3.611 -15.243 17.565 1.00 20.00 H new ATOM 0 HG12 ILE A 39 -6.075 -15.830 17.769 1.00 20.00 H new ATOM 0 HG13 ILE A 39 -6.025 -16.540 16.168 1.00 20.00 H new ATOM 0 HG21 ILE A 39 -5.382 -13.618 16.994 1.00 20.00 H new ATOM 0 HG22 ILE A 39 -3.929 -13.403 15.989 1.00 20.00 H new ATOM 0 HG23 ILE A 39 -5.369 -14.201 15.313 1.00 20.00 H new ATOM 0 HD11 ILE A 39 -5.985 -18.271 17.896 1.00 20.00 H new ATOM 0 HD12 ILE A 39 -4.462 -18.281 16.974 1.00 20.00 H new ATOM 0 HD13 ILE A 39 -4.514 -17.560 18.601 1.00 20.00 H new ATOM 548 N LYS A 40 -1.331 -14.704 15.310 1.00 20.00 N ATOM 549 CA LYS A 40 -0.364 -13.828 14.602 1.00 20.00 C ATOM 550 C LYS A 40 -0.169 -14.377 13.204 1.00 20.00 C ATOM 551 O LYS A 40 -0.354 -13.657 12.205 1.00 20.00 O ATOM 552 CB LYS A 40 1.005 -13.872 15.284 1.00 20.00 C ATOM 553 CG LYS A 40 0.940 -13.655 16.785 1.00 20.00 C ATOM 554 CD LYS A 40 2.163 -12.980 17.343 1.00 20.00 C ATOM 555 CE LYS A 40 2.438 -11.664 16.607 1.00 20.00 C ATOM 556 NZ LYS A 40 1.217 -10.879 16.287 1.00 20.00 N ATOM 0 H LYS A 40 -1.045 -14.931 16.263 1.00 20.00 H new ATOM 0 HA LYS A 40 -0.750 -12.809 14.602 1.00 20.00 H new ATOM 0 HB2 LYS A 40 1.471 -14.837 15.084 1.00 20.00 H new ATOM 0 HB3 LYS A 40 1.647 -13.110 14.842 1.00 20.00 H new ATOM 0 HG2 LYS A 40 0.062 -13.053 17.020 1.00 20.00 H new ATOM 0 HG3 LYS A 40 0.808 -14.618 17.279 1.00 20.00 H new ATOM 0 HD2 LYS A 40 2.024 -12.786 18.406 1.00 20.00 H new ATOM 0 HD3 LYS A 40 3.024 -13.642 17.250 1.00 20.00 H new ATOM 0 HE2 LYS A 40 3.101 -11.051 17.217 1.00 20.00 H new ATOM 0 HE3 LYS A 40 2.969 -11.883 15.681 1.00 20.00 H new ATOM 0 HZ1 LYS A 40 1.468 -9.876 16.177 1.00 20.00 H new ATOM 0 HZ2 LYS A 40 0.800 -11.231 15.401 1.00 20.00 H new ATOM 0 HZ3 LYS A 40 0.527 -10.981 17.058 1.00 20.00 H new ATOM 570 N LEU A 41 0.177 -15.694 13.199 1.00 20.00 N ATOM 571 CA LEU A 41 0.380 -16.402 11.946 1.00 20.00 C ATOM 572 C LEU A 41 -0.834 -16.368 11.053 1.00 20.00 C ATOM 573 O LEU A 41 -0.653 -16.268 9.871 1.00 20.00 O ATOM 574 CB LEU A 41 0.840 -17.840 12.101 1.00 20.00 C ATOM 575 CG LEU A 41 2.333 -18.030 12.400 1.00 20.00 C ATOM 576 CD1 LEU A 41 2.865 -17.023 13.426 1.00 20.00 C ATOM 577 CD2 LEU A 41 2.553 -19.443 12.870 1.00 20.00 C ATOM 0 H LEU A 41 0.314 -16.258 14.038 1.00 20.00 H new ATOM 0 HA LEU A 41 1.192 -15.848 11.475 1.00 20.00 H new ATOM 0 HB2 LEU A 41 0.265 -18.302 12.904 1.00 20.00 H new ATOM 0 HB3 LEU A 41 0.600 -18.380 11.185 1.00 20.00 H new ATOM 0 HG LEU A 41 2.892 -17.846 11.483 1.00 20.00 H new ATOM 0 HD11 LEU A 41 3.926 -17.205 13.598 1.00 20.00 H new ATOM 0 HD12 LEU A 41 2.727 -16.010 13.047 1.00 20.00 H new ATOM 0 HD13 LEU A 41 2.321 -17.137 14.363 1.00 20.00 H new ATOM 0 HD21 LEU A 41 3.611 -19.594 13.087 1.00 20.00 H new ATOM 0 HD22 LEU A 41 1.969 -19.621 13.773 1.00 20.00 H new ATOM 0 HD23 LEU A 41 2.239 -20.138 12.091 1.00 20.00 H new ATOM 589 N PHE A 42 -2.069 -16.418 11.550 1.00 20.00 N ATOM 590 CA PHE A 42 -3.302 -16.395 10.767 1.00 20.00 C ATOM 591 C PHE A 42 -3.334 -15.079 9.980 1.00 20.00 C ATOM 592 O PHE A 42 -3.538 -15.071 8.775 1.00 20.00 O ATOM 593 CB PHE A 42 -4.535 -16.539 11.725 1.00 20.00 C ATOM 594 CG PHE A 42 -4.870 -17.971 12.122 1.00 20.00 C ATOM 595 CD1 PHE A 42 -3.914 -18.816 12.681 1.00 20.00 C ATOM 596 CD2 PHE A 42 -6.147 -18.464 11.961 1.00 20.00 C ATOM 597 CE1 PHE A 42 -4.233 -20.103 13.062 1.00 20.00 C ATOM 598 CE2 PHE A 42 -6.452 -19.753 12.338 1.00 20.00 C ATOM 599 CZ PHE A 42 -5.506 -20.567 12.886 1.00 20.00 C ATOM 0 H PHE A 42 -2.244 -16.478 12.553 1.00 20.00 H new ATOM 0 HA PHE A 42 -3.343 -17.227 10.064 1.00 20.00 H new ATOM 0 HB2 PHE A 42 -4.344 -15.961 12.629 1.00 20.00 H new ATOM 0 HB3 PHE A 42 -5.407 -16.097 11.242 1.00 20.00 H new ATOM 0 HD1 PHE A 42 -2.905 -18.457 12.819 1.00 20.00 H new ATOM 0 HD2 PHE A 42 -6.915 -17.834 11.536 1.00 20.00 H new ATOM 0 HE1 PHE A 42 -3.479 -20.742 13.498 1.00 20.00 H new ATOM 0 HE2 PHE A 42 -7.456 -20.125 12.197 1.00 20.00 H new ATOM 0 HZ PHE A 42 -5.762 -21.574 13.180 1.00 20.00 H new ATOM 609 N LYS A 43 -3.093 -13.956 10.680 1.00 20.00 N ATOM 610 CA LYS A 43 -3.027 -12.615 10.072 1.00 20.00 C ATOM 611 C LYS A 43 -1.858 -12.485 9.105 1.00 20.00 C ATOM 612 O LYS A 43 -1.993 -11.813 8.074 1.00 20.00 O ATOM 613 CB LYS A 43 -3.035 -11.553 11.180 1.00 20.00 C ATOM 614 CG LYS A 43 -4.398 -11.554 11.856 1.00 20.00 C ATOM 615 CD LYS A 43 -4.879 -10.183 12.262 1.00 20.00 C ATOM 616 CE LYS A 43 -6.379 -10.191 12.554 1.00 20.00 C ATOM 617 NZ LYS A 43 -7.201 -10.865 11.486 1.00 20.00 N ATOM 0 H LYS A 43 -2.938 -13.953 11.688 1.00 20.00 H new ATOM 0 HA LYS A 43 -3.912 -12.452 9.456 1.00 20.00 H new ATOM 0 HB2 LYS A 43 -2.253 -11.764 11.909 1.00 20.00 H new ATOM 0 HB3 LYS A 43 -2.823 -10.569 10.761 1.00 20.00 H new ATOM 0 HG2 LYS A 43 -5.128 -11.999 11.180 1.00 20.00 H new ATOM 0 HG3 LYS A 43 -4.354 -12.190 12.740 1.00 20.00 H new ATOM 0 HD2 LYS A 43 -4.335 -9.850 13.146 1.00 20.00 H new ATOM 0 HD3 LYS A 43 -4.664 -9.469 11.467 1.00 20.00 H new ATOM 0 HE2 LYS A 43 -6.552 -10.695 13.505 1.00 20.00 H new ATOM 0 HE3 LYS A 43 -6.723 -9.163 12.670 1.00 20.00 H new ATOM 0 HZ1 LYS A 43 -8.186 -10.539 11.549 1.00 20.00 H new ATOM 0 HZ2 LYS A 43 -6.816 -10.627 10.550 1.00 20.00 H new ATOM 0 HZ3 LYS A 43 -7.169 -11.896 11.622 1.00 20.00 H new ATOM 631 N LYS A 44 -0.692 -13.106 9.401 1.00 20.00 N ATOM 632 CA LYS A 44 0.465 -13.046 8.474 1.00 20.00 C ATOM 633 C LYS A 44 -0.001 -13.570 7.125 1.00 20.00 C ATOM 634 O LYS A 44 0.222 -12.951 6.083 1.00 20.00 O ATOM 635 CB LYS A 44 1.633 -13.922 8.913 1.00 20.00 C ATOM 636 CG LYS A 44 2.020 -13.704 10.341 1.00 20.00 C ATOM 637 CD LYS A 44 3.470 -14.036 10.598 1.00 20.00 C ATOM 638 CE LYS A 44 4.342 -12.780 10.577 1.00 20.00 C ATOM 639 NZ LYS A 44 3.784 -11.661 11.383 1.00 20.00 N ATOM 0 H LYS A 44 -0.528 -13.642 10.253 1.00 20.00 H new ATOM 0 HA LYS A 44 0.810 -12.012 8.447 1.00 20.00 H new ATOM 0 HB2 LYS A 44 1.369 -14.970 8.769 1.00 20.00 H new ATOM 0 HB3 LYS A 44 2.493 -13.720 8.274 1.00 20.00 H new ATOM 0 HG2 LYS A 44 1.834 -12.664 10.611 1.00 20.00 H new ATOM 0 HG3 LYS A 44 1.389 -14.318 10.984 1.00 20.00 H new ATOM 0 HD2 LYS A 44 3.566 -14.531 11.564 1.00 20.00 H new ATOM 0 HD3 LYS A 44 3.823 -14.739 9.843 1.00 20.00 H new ATOM 0 HE2 LYS A 44 5.334 -13.029 10.953 1.00 20.00 H new ATOM 0 HE3 LYS A 44 4.465 -12.449 9.546 1.00 20.00 H new ATOM 0 HZ1 LYS A 44 4.556 -11.170 11.877 1.00 20.00 H new ATOM 0 HZ2 LYS A 44 3.294 -10.992 10.756 1.00 20.00 H new ATOM 0 HZ3 LYS A 44 3.111 -12.038 12.081 1.00 20.00 H new ATOM 653 N PHE A 45 -0.746 -14.700 7.196 1.00 20.00 N ATOM 654 CA PHE A 45 -1.365 -15.355 6.039 1.00 20.00 C ATOM 655 C PHE A 45 -2.255 -14.378 5.293 1.00 20.00 C ATOM 656 O PHE A 45 -2.314 -14.416 4.056 1.00 20.00 O ATOM 657 CB PHE A 45 -2.188 -16.609 6.440 1.00 20.00 C ATOM 658 CG PHE A 45 -1.386 -17.751 7.014 1.00 20.00 C ATOM 659 CD1 PHE A 45 -0.365 -17.528 7.918 1.00 20.00 C ATOM 660 CD2 PHE A 45 -1.695 -19.053 6.698 1.00 20.00 C ATOM 661 CE1 PHE A 45 0.315 -18.544 8.490 1.00 20.00 C ATOM 662 CE2 PHE A 45 -0.997 -20.082 7.270 1.00 20.00 C ATOM 663 CZ PHE A 45 0.006 -19.812 8.174 1.00 20.00 C ATOM 0 H PHE A 45 -0.931 -15.182 8.076 1.00 20.00 H new ATOM 0 HA PHE A 45 -0.554 -15.685 5.390 1.00 20.00 H new ATOM 0 HB2 PHE A 45 -2.940 -16.311 7.171 1.00 20.00 H new ATOM 0 HB3 PHE A 45 -2.723 -16.968 5.561 1.00 20.00 H new ATOM 0 HD1 PHE A 45 -0.104 -16.512 8.174 1.00 20.00 H new ATOM 0 HD2 PHE A 45 -2.490 -19.264 5.998 1.00 20.00 H new ATOM 0 HE1 PHE A 45 1.104 -18.338 9.198 1.00 20.00 H new ATOM 0 HE2 PHE A 45 -1.233 -21.104 7.013 1.00 20.00 H new ATOM 0 HZ PHE A 45 0.548 -20.626 8.632 1.00 20.00 H new ATOM 673 N THR A 46 -2.946 -13.457 5.994 1.00 20.00 N ATOM 674 CA THR A 46 -3.807 -12.407 5.488 1.00 20.00 C ATOM 675 C THR A 46 -3.023 -11.277 4.760 1.00 20.00 C ATOM 676 O THR A 46 -3.260 -11.031 3.571 1.00 20.00 O ATOM 677 CB THR A 46 -4.624 -11.846 6.699 1.00 20.00 C ATOM 678 OG1 THR A 46 -5.691 -12.718 7.041 1.00 20.00 O ATOM 679 CG2 THR A 46 -5.193 -10.453 6.522 1.00 20.00 C ATOM 0 H THR A 46 -2.902 -13.441 7.013 1.00 20.00 H new ATOM 0 HA THR A 46 -4.472 -12.823 4.731 1.00 20.00 H new ATOM 0 HB THR A 46 -3.883 -11.781 7.495 1.00 20.00 H new ATOM 0 HG1 THR A 46 -6.186 -12.347 7.801 1.00 20.00 H new ATOM 0 HG21 THR A 46 -5.739 -10.166 7.421 1.00 20.00 H new ATOM 0 HG22 THR A 46 -4.380 -9.747 6.350 1.00 20.00 H new ATOM 0 HG23 THR A 46 -5.870 -10.442 5.668 1.00 20.00 H new ATOM 687 N SER A 47 -2.118 -10.550 5.466 1.00 20.00 N ATOM 688 CA SER A 47 -1.372 -9.431 4.833 1.00 20.00 C ATOM 689 C SER A 47 -0.455 -9.896 3.675 1.00 20.00 C ATOM 690 O SER A 47 -0.291 -9.157 2.692 1.00 20.00 O ATOM 691 CB SER A 47 -0.617 -8.583 5.898 1.00 20.00 C ATOM 692 OG SER A 47 -1.556 -7.780 6.601 1.00 20.00 O ATOM 0 H SER A 47 -1.891 -10.712 6.447 1.00 20.00 H new ATOM 0 HA SER A 47 -2.111 -8.778 4.368 1.00 20.00 H new ATOM 0 HB2 SER A 47 -0.086 -9.235 6.591 1.00 20.00 H new ATOM 0 HB3 SER A 47 0.131 -7.953 5.416 1.00 20.00 H new ATOM 0 HG SER A 47 -1.088 -7.244 7.275 1.00 20.00 H new ATOM 698 N LYS A 48 0.200 -11.089 3.811 1.00 20.00 N ATOM 699 CA LYS A 48 1.158 -11.616 2.801 1.00 20.00 C ATOM 700 C LYS A 48 0.581 -11.745 1.395 1.00 20.00 C ATOM 701 O LYS A 48 1.297 -11.502 0.409 1.00 20.00 O ATOM 702 CB LYS A 48 1.657 -13.010 3.167 1.00 20.00 C ATOM 703 CG LYS A 48 2.628 -13.003 4.295 1.00 20.00 C ATOM 704 CD LYS A 48 3.208 -14.386 4.549 1.00 20.00 C ATOM 705 CE LYS A 48 4.253 -14.344 5.639 1.00 20.00 C ATOM 706 NZ LYS A 48 5.118 -13.146 5.527 1.00 20.00 N ATOM 0 H LYS A 48 0.077 -11.703 4.616 1.00 20.00 H new ATOM 0 HA LYS A 48 1.957 -10.875 2.805 1.00 20.00 H new ATOM 0 HB2 LYS A 48 0.805 -13.637 3.432 1.00 20.00 H new ATOM 0 HB3 LYS A 48 2.126 -13.463 2.294 1.00 20.00 H new ATOM 0 HG2 LYS A 48 3.436 -12.305 4.075 1.00 20.00 H new ATOM 0 HG3 LYS A 48 2.134 -12.645 5.198 1.00 20.00 H new ATOM 0 HD2 LYS A 48 2.410 -15.072 4.832 1.00 20.00 H new ATOM 0 HD3 LYS A 48 3.651 -14.773 3.631 1.00 20.00 H new ATOM 0 HE2 LYS A 48 3.763 -14.349 6.613 1.00 20.00 H new ATOM 0 HE3 LYS A 48 4.868 -15.242 5.588 1.00 20.00 H new ATOM 0 HZ1 LYS A 48 5.996 -13.300 6.063 1.00 20.00 H new ATOM 0 HZ2 LYS A 48 5.348 -12.976 4.527 1.00 20.00 H new ATOM 0 HZ3 LYS A 48 4.618 -12.320 5.913 1.00 20.00 H new ATOM 720 N ALA A 49 -0.692 -12.170 1.273 1.00 20.00 N ATOM 721 CA ALA A 49 -1.401 -12.387 0.014 1.00 20.00 C ATOM 722 C ALA A 49 -1.455 -11.143 -0.919 1.00 20.00 C ATOM 723 O ALA A 49 -1.674 -11.301 -2.121 1.00 20.00 O ATOM 724 CB ALA A 49 -2.785 -12.935 0.303 1.00 20.00 C ATOM 0 H ALA A 49 -1.271 -12.378 2.087 1.00 20.00 H new ATOM 0 HA ALA A 49 -0.824 -13.119 -0.551 1.00 20.00 H new ATOM 0 HB1 ALA A 49 -3.315 -13.097 -0.635 1.00 20.00 H new ATOM 0 HB2 ALA A 49 -2.698 -13.880 0.839 1.00 20.00 H new ATOM 0 HB3 ALA A 49 -3.339 -12.222 0.914 1.00 20.00 H new ATOM 730 N SER A 50 -1.248 -9.908 -0.379 1.00 20.00 N ATOM 731 CA SER A 50 -1.244 -8.669 -1.206 1.00 20.00 C ATOM 732 C SER A 50 0.033 -8.582 -2.061 1.00 20.00 C ATOM 733 O SER A 50 1.094 -9.051 -1.590 1.00 20.00 O ATOM 734 CB SER A 50 -1.345 -7.415 -0.324 1.00 20.00 C ATOM 735 OG SER A 50 -2.561 -7.399 0.395 1.00 20.00 O ATOM 736 OXT SER A 50 -0.038 -8.043 -3.186 1.00 20.00 O ATOM 0 H SER A 50 -1.084 -9.746 0.615 1.00 20.00 H new ATOM 0 HA SER A 50 -2.114 -8.716 -1.861 1.00 20.00 H new ATOM 0 HB2 SER A 50 -0.506 -7.387 0.372 1.00 20.00 H new ATOM 0 HB3 SER A 50 -1.274 -6.522 -0.945 1.00 20.00 H new ATOM 0 HG SER A 50 -2.602 -6.593 0.950 1.00 20.00 H new TER 742 SER A 50 END