USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER TRANSCRIPTION 31-MAR-14 4PZJ TITLE 1.60 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL TITLE 2 REGULATOR OF THE LYSR FAMILY FROM EGGERTHELLA LENTA DSM 2243 COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSCRIPTIONAL REGULATOR, LYSR FAMILY; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EGGERTHELLA LENTA; SOURCE 3 ORGANISM_TAXID: 479437; SOURCE 4 STRAIN: DSM 2243; SOURCE 5 GENE: ELEN_0221; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: PMCSG68 KEYWDS STRUCTURAL GENOMICS, PSI-BIOLOGY, MIDWEST CENTER FOR STRUCTURAL KEYWDS 2 GENOMICS, MCSG, TRANSCRIPTION EXPDTA X-RAY DIFFRACTION AUTHOR A.S.HALAVATY,E.V.FILIPPOVA,G.MINASOV,O.KIRYUKHINA,M.ENDRES, AUTHOR 2 L.SHUVALOVA,A.JOACHIMIAK,W.F.ANDERSON,MIDWEST CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (MCSG) REVDAT 1 23-APR-14 4PZJ 0 JRNL AUTH A.S.HALAVATY,E.V.FILIPPOVA,G.MINASOV,O.KIRYUKHINA,M.ENDRES, JRNL AUTH 2 L.SHUVALOVA,A.JOACHIMIAK,W.F.ANDERSON JRNL TITL 1.60 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF A JRNL TITL 2 TRANSCRIPTIONAL REGULATOR OF THE LYSR FAMILY FROM JRNL TITL 3 EGGERTHELLA LENTA DSM 2243 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 1.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.7.0029 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 28.55 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 98.2 REMARK 3 NUMBER OF REFLECTIONS : 8945 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.191 REMARK 3 R VALUE (WORKING SET) : 0.190 REMARK 3 FREE R VALUE : 0.213 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.800 REMARK 3 FREE R VALUE TEST SET COUNT : 452 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.60 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.64 REMARK 3 REFLECTION IN BIN (WORKING SET) : 583 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 90.29 REMARK 3 BIN R VALUE (WORKING SET) : 0.3070 REMARK 3 BIN FREE R VALUE SET COUNT : 31 REMARK 3 BIN FREE R VALUE : 0.3440 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 565 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 1 REMARK 3 SOLVENT ATOMS : 64 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 21.50 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 30.48 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 2.19000 REMARK 3 B22 (A**2) : 2.19000 REMARK 3 B33 (A**2) : -4.39000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : -0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.099 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.094 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.076 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.221 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.969 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.951 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 594 ; 0.015 ; 0.019 REMARK 3 BOND LENGTHS OTHERS (A): 578 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 805 ; 2.141 ; 1.993 REMARK 3 BOND ANGLES OTHERS (DEGREES): 1322 ; 0.863 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 73 ; 3.439 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 28 ;27.563 ;22.857 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 94 ;10.521 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 6 ;17.259 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 94 ; 0.098 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 668 ; 0.008 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 142 ; 0.002 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 4PZJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-APR-14. REMARK 100 THE RCSB ID CODE IS RCSB085415. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 20-MAR-14 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 21-ID-D REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97875 REMARK 200 MONOCHROMATOR : SI(111) REMARK 200 OPTICS : MIRROR REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-3000 REMARK 200 DATA SCALING SOFTWARE : HKL-3000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 9452 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.1 REMARK 200 DATA REDUNDANCY : 12.200 REMARK 200 R MERGE (I) : 0.07700 REMARK 200 R SYM (I) : 0.07700 REMARK 200 FOR THE DATA SET : 51.2000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.63 REMARK 200 COMPLETENESS FOR SHELL (%) : 85.7 REMARK 200 DATA REDUNDANCY IN SHELL : 7.70 REMARK 200 R MERGE FOR SHELL (I) : 0.49600 REMARK 200 R SYM FOR SHELL (I) : 0.49600 REMARK 200 FOR SHELL : 3.420 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD REMARK 200 SOFTWARE USED: HKL3000 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 39.19 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.02 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN AT 1.3 MG/ML IN 10 MM TRIS-HCL REMARK 280 PH 8.3, 500 MM NACL, 5 MM BME. CRYSTALLIZATION: THE CLASSICS II REMARK 280 SUITE (A12 (#12): 100 MM TRIS PH 8.5, 3 M NACL), VAPOR DIFFUSION, REMARK 280 SITTING DROP, TEMPERATURE 295K. CRYO CONDITION: 25% (FINAL) REMARK 280 SUCROSE. REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z+1/2 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 66.17000 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 15.81150 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 15.81150 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 99.25500 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 15.81150 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 15.81150 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 33.08500 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 15.81150 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 15.81150 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 99.25500 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 15.81150 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 15.81150 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 33.08500 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 66.17000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1570 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 8160 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -33.0 KCAL/MOL 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 0.00000 REMARK 350 BIOMT1 2 0.000000 -1.000000 0.000000 31.62300 REMARK 350 BIOMT2 2 -1.000000 0.000000 0.000000 31.62300 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 66.17000 REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH A 224 LIES ON A SPECIAL POSITION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ASN A 17 110.41 -160.16 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 101 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: MCSG-APC108738 RELATED DB: TARGETTRACK REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE FOLLOWING FULL-LENGTH PROTEIN WAS CRYSTALLIZED, HOWEVER ONLY 70 REMARK 999 RESIDUES WERE OBSERVED IN THE CRYSTAL. SEQRES REPRESENTS THE REMARK 999 OBSERVED RESIDUES ONLY. REMARK 999 MHHHHHHSSGVDLWSHPQFEKGTENLYFQSNAMLDFRVETFLTV(CME)RTMNYTRAAEEL REMARK 999 NITQPAVSQHIAHLERDYGVPLFAYRNKKLQLTDAGALLRDALSTMAHDERLLRDRMRSSA REMARK 999 TGARVELSLGMTLTAGEYLVAAPLADYLRRHPELHVAVRSGGTSELLALLNAGEIDCAFVE REMARK 999 GFFDKNAYAWDVFRTERLVCVCAADHEFAARPVRVEDLFDERLIVREPGSGTRAVLEHALA REMARK 999 AQNLTVDGFAQASVVESLDVIKILVEHDLGISFLYEAAVARELAAGTLRVIDLEGLAILHD REMARK 999 IAFIRLKNSVFEREFQNLFADL DBREF 4PZJ A 1 70 UNP C8WJY2 C8WJY2_EGGLE 1 70 SEQRES 1 A 70 MSE LEU ASP PHE ARG VAL GLU THR PHE LEU THR VAL CME SEQRES 2 A 70 ARG THR MSE ASN TYR THR ARG ALA ALA GLU GLU LEU ASN SEQRES 3 A 70 ILE THR GLN PRO ALA VAL SER GLN HIS ILE ALA HIS LEU SEQRES 4 A 70 GLU ARG ASP TYR GLY VAL PRO LEU PHE ALA TYR ARG ASN SEQRES 5 A 70 LYS LYS LEU GLN LEU THR ASP ALA GLY ALA LEU LEU ARG SEQRES 6 A 70 ASP ALA LEU SER THR MODRES 4PZJ MSE A 1 MET SELENOMETHIONINE MODRES 4PZJ CME A 13 CYS S,S-(2-HYDROXYETHYL)THIOCYSTEINE MODRES 4PZJ MSE A 16 MET SELENOMETHIONINE HET MSE A 1 8 HET CME A 13 20 HET MSE A 16 8 HET CL A 101 1 HETNAM MSE SELENOMETHIONINE HETNAM CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE HETNAM CL CHLORIDE ION FORMUL 1 MSE 2(C5 H11 N O2 SE) FORMUL 1 CME C5 H11 N O3 S2 FORMUL 2 CL CL 1- FORMUL 3 HOH *64(H2 O) HELIX 1 1 LEU A 2 MSE A 16 1 15 HELIX 2 2 ASN A 17 ASN A 26 1 10 HELIX 3 3 THR A 28 GLY A 44 1 17 HELIX 4 4 THR A 58 SER A 69 1 12 SHEET 1 A 2 PHE A 48 ARG A 51 0 SHEET 2 A 2 LYS A 54 LEU A 57 -1 O GLN A 56 N ALA A 49 LINK C MSE A 1 N LEU A 2 1555 1555 1.33 LINK C VAL A 12 N ACME A 13 1555 1555 1.35 LINK C VAL A 12 N BCME A 13 1555 1555 1.30 LINK C ACME A 13 N ARG A 14 1555 1555 1.34 LINK C BCME A 13 N ARG A 14 1555 1555 1.31 LINK C THR A 15 N MSE A 16 1555 1555 1.33 LINK C MSE A 16 N ASN A 17 1555 1555 1.33 SITE *** AC1 2 TYR A 18 TYR A 50 CRYST1 31.623 31.623 132.340 90.00 90.00 90.00 P 43 21 2 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.031623 0.000000 0.000000 0.00000 SCALE2 0.000000 0.031623 0.000000 0.00000 SCALE3 0.000000 0.000000 0.007556 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 NoAdj-H: A 13 CME H2 A: A 13 CME N A: A 12 VAL C :(H bumps) USER MOD NoAdj-H: A 13 CME H2 B: A 13 CME N B: A 12 VAL C :(H bumps) USER MOD Set 1.1: A 8 THR OG1 : rot 167:sc= 2.36 USER MOD Set 1.2: A 35 HIS : no HD1:sc= 1.08 K(o=3.4,f=-5.7!) USER MOD Set 2.1: A 29 GLN : amide:sc= -0.929 K(o=-0.3,f=-1.2) USER MOD Set 2.2: A 33 SER OG : rot -26:sc= 0.63 USER MOD Set 3.1: A 17 ASN : amide:sc= 1.13 K(o=1.2,f=-1.8!) USER MOD Set 3.2: A 19 THR OG1 : rot -79:sc= 0.0607 USER MOD Single : A 1 MSE N :NH3+ 161:sc= -0.182 (180deg=-0.291) USER MOD Single : A 11 THR OG1 : rot 79:sc= 1.93 USER MOD Single : A 13 CME OH A: rot -23:sc= 1.87 USER MOD Single : A 13 CME OH B: rot 127:sc= 1.26 USER MOD Single : A 15 THR OG1 : rot 126:sc= 0.11 USER MOD Single : A 18 TYR OH : rot -44:sc= 0.0881 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.00116 USER MOD Single : A 34 GLN : amide:sc= -0.0225 K(o=-0.022,f=-1.1) USER MOD Single : A 38 HIS : no HD1:sc= -0.2 X(o=-0.2,f=-0.012) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 16:sc= 0.974 USER MOD Single : A 52 ASN : amide:sc= 1.13 K(o=1.1,f=0.52) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.485 K(o=0.49,f=-0.33) USER MOD Single : A 58 THR OG1 : rot 173:sc= 1.48 USER MOD Single : A 69 SER OG : rot -23:sc= 0.105 USER MOD Single : A 70 THR OG1 : rot 76:sc= 0.377 USER MOD ----------------------------------------------------------------- HETATM 1 N MSE A 1 12.294 5.591 33.962 1.00 63.23 N HETATM 2 CA MSE A 1 12.694 5.266 35.371 1.00 54.19 C HETATM 3 C MSE A 1 11.708 5.913 36.302 1.00 48.76 C HETATM 4 O MSE A 1 11.307 7.073 36.122 1.00 46.07 O HETATM 5 CB MSE A 1 14.146 5.633 35.687 1.00 53.01 C HETATM 6 CG MSE A 1 14.490 7.079 35.332 1.00 50.30 C HETATM 7 SE MSE A 1 16.448 7.384 35.248 1.00 44.71 SE HETATM 8 CE MSE A 1 17.244 5.608 35.438 1.00 47.96 C HETATM 0 H1 MSE A 1 12.988 5.464 33.419 1.00 63.23 H new HETATM 0 H2 MSE A 1 11.623 5.062 33.714 1.00 63.23 H new HETATM 0 H3 MSE A 1 12.034 6.441 33.916 1.00 63.23 H new HETATM 0 HA MSE A 1 12.666 4.304 35.494 1.00 54.19 H new HETATM 0 HB2 MSE A 1 14.312 5.489 36.632 1.00 53.01 H new HETATM 0 HB3 MSE A 1 14.738 5.037 35.201 1.00 53.01 H new HETATM 0 HG2 MSE A 1 14.092 7.304 34.476 1.00 50.30 H new HETATM 0 HG3 MSE A 1 14.100 7.674 35.991 1.00 50.30 H new HETATM 0 HE1 MSE A 1 18.211 5.681 35.406 1.00 47.96 H new HETATM 0 HE2 MSE A 1 16.978 5.223 36.288 1.00 47.96 H new HETATM 0 HE3 MSE A 1 16.939 5.038 34.715 1.00 47.96 H new ATOM 9 N LEU A 2 11.339 5.162 37.331 1.00 41.70 N ATOM 10 CA LEU A 2 10.269 5.559 38.242 1.00 40.05 C ATOM 11 C LEU A 2 10.634 6.676 39.195 1.00 37.24 C ATOM 12 O LEU A 2 11.747 6.735 39.731 1.00 34.45 O ATOM 13 CB LEU A 2 9.770 4.357 39.025 1.00 40.73 C ATOM 14 CG LEU A 2 9.151 3.246 38.173 1.00 46.66 C ATOM 15 CD1 LEU A 2 8.521 2.209 39.084 1.00 47.28 C ATOM 16 CD2 LEU A 2 8.107 3.802 37.211 1.00 47.59 C ATOM 0 H LEU A 2 11.701 4.406 37.523 1.00 41.70 H new ATOM 0 HA LEU A 2 9.566 5.913 37.674 1.00 40.05 H new ATOM 0 HB2 LEU A 2 10.511 3.986 39.529 1.00 40.73 H new ATOM 0 HB3 LEU A 2 9.111 4.658 39.670 1.00 40.73 H new ATOM 0 HG LEU A 2 9.852 2.836 37.643 1.00 46.66 H new ATOM 0 HD11 LEU A 2 8.128 1.503 38.548 1.00 47.28 H new ATOM 0 HD12 LEU A 2 9.201 1.833 39.665 1.00 47.28 H new ATOM 0 HD13 LEU A 2 7.832 2.628 39.623 1.00 47.28 H new ATOM 0 HD21 LEU A 2 7.733 3.078 36.685 1.00 47.59 H new ATOM 0 HD22 LEU A 2 7.400 4.234 37.715 1.00 47.59 H new ATOM 0 HD23 LEU A 2 8.523 4.448 36.620 1.00 47.59 H new ATOM 17 N ASP A 3 9.677 7.570 39.387 1.00 37.14 N ATOM 18 CA ASP A 3 9.859 8.761 40.222 1.00 38.96 C ATOM 19 C ASP A 3 10.498 8.469 41.578 1.00 36.56 C ATOM 20 O ASP A 3 11.455 9.144 41.997 1.00 36.61 O ATOM 21 CB ASP A 3 8.514 9.503 40.412 1.00 44.74 C ATOM 22 CG ASP A 3 7.431 8.650 41.091 1.00 50.41 C ATOM 23 OD1 ASP A 3 7.484 7.389 41.075 1.00 46.04 O ATOM 24 OD2 ASP A 3 6.490 9.262 41.639 1.00 60.33 O ATOM 0 H ASP A 3 8.894 7.508 39.036 1.00 37.14 H new ATOM 0 HA ASP A 3 10.482 9.330 39.744 1.00 38.96 H new ATOM 0 HB2 ASP A 3 8.666 10.301 40.942 1.00 44.74 H new ATOM 0 HB3 ASP A 3 8.189 9.795 39.546 1.00 44.74 H new ATOM 25 N PHE A 4 10.011 7.424 42.236 1.00 30.98 N ATOM 26 CA PHE A 4 10.474 7.089 43.572 1.00 31.59 C ATOM 27 C PHE A 4 11.881 6.492 43.575 1.00 28.34 C ATOM 28 O PHE A 4 12.597 6.728 44.522 1.00 27.47 O ATOM 29 CB PHE A 4 9.510 6.191 44.306 1.00 33.03 C ATOM 30 CG PHE A 4 9.391 4.822 43.739 1.00 33.57 C ATOM 31 CD1 PHE A 4 8.414 4.527 42.788 1.00 34.25 C ATOM 32 CD2 PHE A 4 10.209 3.799 44.200 1.00 33.05 C ATOM 33 CE1 PHE A 4 8.284 3.241 42.295 1.00 35.49 C ATOM 34 CE2 PHE A 4 10.072 2.512 43.708 1.00 34.83 C ATOM 35 CZ PHE A 4 9.111 2.241 42.750 1.00 35.43 C ATOM 0 H PHE A 4 9.409 6.895 41.923 1.00 30.98 H new ATOM 0 HA PHE A 4 10.516 7.931 44.052 1.00 31.59 H new ATOM 0 HB2 PHE A 4 9.791 6.122 45.232 1.00 33.03 H new ATOM 0 HB3 PHE A 4 8.634 6.607 44.305 1.00 33.03 H new ATOM 0 HD1 PHE A 4 7.847 5.198 42.484 1.00 34.25 H new ATOM 0 HD2 PHE A 4 10.854 3.980 44.845 1.00 33.05 H new ATOM 0 HE1 PHE A 4 7.636 3.052 41.655 1.00 35.49 H new ATOM 0 HE2 PHE A 4 10.624 1.832 44.020 1.00 34.83 H new ATOM 0 HZ PHE A 4 9.024 1.379 42.412 1.00 35.43 H new ATOM 36 N ARG A 5 12.256 5.747 42.535 1.00 28.88 N ATOM 37 CA ARG A 5 13.629 5.219 42.450 1.00 29.16 C ATOM 38 C ARG A 5 14.573 6.371 42.207 1.00 28.57 C ATOM 39 O ARG A 5 15.655 6.416 42.798 1.00 28.98 O ATOM 40 CB ARG A 5 13.783 4.139 41.395 1.00 30.82 C ATOM 41 CG ARG A 5 12.973 2.899 41.731 1.00 32.33 C ATOM 42 CD ARG A 5 13.428 1.717 40.929 1.00 34.39 C ATOM 43 NE ARG A 5 12.669 0.545 41.300 1.00 36.25 N ATOM 44 CZ ARG A 5 11.647 0.069 40.598 1.00 41.48 C ATOM 45 NH1 ARG A 5 11.288 0.648 39.457 1.00 45.12 N ATOM 46 NH2 ARG A 5 11.006 -1.021 41.021 1.00 42.94 N ATOM 0 H ARG A 5 11.745 5.536 41.877 1.00 28.88 H new ATOM 0 HA ARG A 5 13.845 4.787 43.291 1.00 29.16 H new ATOM 0 HB2 ARG A 5 13.501 4.486 40.534 1.00 30.82 H new ATOM 0 HB3 ARG A 5 14.719 3.900 41.311 1.00 30.82 H new ATOM 0 HG2 ARG A 5 13.057 2.702 42.677 1.00 32.33 H new ATOM 0 HG3 ARG A 5 12.033 3.067 41.558 1.00 32.33 H new ATOM 0 HD2 ARG A 5 13.317 1.897 39.982 1.00 34.39 H new ATOM 0 HD3 ARG A 5 14.373 1.560 41.079 1.00 34.39 H new ATOM 0 HE ARG A 5 12.893 0.130 42.019 1.00 36.25 H new ATOM 0 HH11 ARG A 5 11.718 1.335 39.169 1.00 45.12 H new ATOM 0 HH12 ARG A 5 10.625 0.336 39.006 1.00 45.12 H new ATOM 0 HH21 ARG A 5 11.255 -1.412 41.745 1.00 42.94 H new ATOM 0 HH22 ARG A 5 10.344 -1.333 40.570 1.00 42.94 H new ATOM 47 N VAL A 6 14.168 7.300 41.358 1.00 30.75 N ATOM 48 CA VAL A 6 14.957 8.498 41.083 1.00 30.03 C ATOM 49 C VAL A 6 15.159 9.298 42.362 1.00 28.40 C ATOM 50 O VAL A 6 16.285 9.670 42.689 1.00 24.90 O ATOM 51 CB VAL A 6 14.302 9.344 39.987 1.00 30.50 C ATOM 52 CG1 VAL A 6 14.851 10.768 39.957 1.00 32.09 C ATOM 53 CG2 VAL A 6 14.395 8.616 38.656 1.00 32.82 C ATOM 0 H VAL A 6 13.428 7.258 40.922 1.00 30.75 H new ATOM 0 HA VAL A 6 15.830 8.229 40.756 1.00 30.03 H new ATOM 0 HB VAL A 6 13.359 9.453 40.187 1.00 30.50 H new ATOM 0 HG11 VAL A 6 14.412 11.269 39.252 1.00 32.09 H new ATOM 0 HG12 VAL A 6 14.684 11.197 40.811 1.00 32.09 H new ATOM 0 HG13 VAL A 6 15.806 10.743 39.789 1.00 32.09 H new ATOM 0 HG21 VAL A 6 13.980 9.153 37.963 1.00 32.82 H new ATOM 0 HG22 VAL A 6 15.327 8.466 38.433 1.00 32.82 H new ATOM 0 HG23 VAL A 6 13.938 7.763 38.721 1.00 32.82 H new ATOM 54 N GLU A 7 14.092 9.519 43.122 1.00 24.78 N ATOM 55 CA GLU A 7 14.162 10.255 44.382 1.00 26.71 C ATOM 56 C GLU A 7 15.102 9.580 45.371 1.00 24.28 C ATOM 57 O GLU A 7 15.834 10.223 46.093 1.00 25.93 O ATOM 58 CB GLU A 7 12.737 10.327 44.991 1.00 32.89 C ATOM 59 CG GLU A 7 12.625 10.992 46.358 1.00 40.06 C ATOM 60 CD GLU A 7 11.338 10.606 47.131 1.00 49.35 C ATOM 61 OE1 GLU A 7 10.669 9.600 46.766 1.00 55.93 O ATOM 62 OE2 GLU A 7 11.006 11.295 48.137 1.00 57.04 O ATOM 0 H GLU A 7 13.302 9.245 42.921 1.00 24.78 H new ATOM 0 HA GLU A 7 14.506 11.144 44.205 1.00 26.71 H new ATOM 0 HB2 GLU A 7 12.164 10.805 44.371 1.00 32.89 H new ATOM 0 HB3 GLU A 7 12.389 9.424 45.061 1.00 32.89 H new ATOM 0 HG2 GLU A 7 13.398 10.751 46.891 1.00 40.06 H new ATOM 0 HG3 GLU A 7 12.648 11.955 46.244 1.00 40.06 H new ATOM 63 N THR A 8 15.095 8.244 45.428 1.00 22.85 N ATOM 64 CA THR A 8 15.970 7.563 46.344 1.00 21.78 C ATOM 65 C THR A 8 17.410 7.747 45.896 1.00 20.61 C ATOM 66 O THR A 8 18.275 8.033 46.733 1.00 21.85 O ATOM 67 CB THR A 8 15.622 6.071 46.413 1.00 22.89 C ATOM 68 OG1 THR A 8 14.320 5.940 47.027 1.00 25.80 O ATOM 69 CG2 THR A 8 16.598 5.349 47.256 1.00 24.30 C ATOM 0 H THR A 8 14.596 7.734 44.949 1.00 22.85 H new ATOM 0 HA THR A 8 15.858 7.941 47.230 1.00 21.78 H new ATOM 0 HB THR A 8 15.635 5.700 45.517 1.00 22.89 H new ATOM 0 HG1 THR A 8 14.033 5.159 46.912 1.00 25.80 H new ATOM 0 HG21 THR A 8 16.364 4.408 47.289 1.00 24.30 H new ATOM 0 HG22 THR A 8 17.486 5.448 46.879 1.00 24.30 H new ATOM 0 HG23 THR A 8 16.585 5.717 48.154 1.00 24.30 H new ATOM 70 N PHE A 9 17.634 7.589 44.598 1.00 22.25 N ATOM 71 CA PHE A 9 19.002 7.754 44.054 1.00 19.04 C ATOM 72 C PHE A 9 19.523 9.155 44.413 1.00 19.78 C ATOM 73 O PHE A 9 20.661 9.300 44.905 1.00 22.41 O ATOM 74 CB PHE A 9 19.085 7.556 42.567 1.00 19.16 C ATOM 75 CG PHE A 9 20.379 8.103 41.979 1.00 20.34 C ATOM 76 CD1 PHE A 9 21.565 7.451 42.200 1.00 23.43 C ATOM 77 CD2 PHE A 9 20.390 9.337 41.333 1.00 22.78 C ATOM 78 CE1 PHE A 9 22.763 7.962 41.722 1.00 23.42 C ATOM 79 CE2 PHE A 9 21.580 9.868 40.843 1.00 22.55 C ATOM 80 CZ PHE A 9 22.770 9.191 41.072 1.00 23.99 C ATOM 0 H PHE A 9 17.031 7.391 44.017 1.00 22.25 H new ATOM 0 HA PHE A 9 19.550 7.062 44.457 1.00 19.04 H new ATOM 0 HB2 PHE A 9 19.016 6.610 42.365 1.00 19.16 H new ATOM 0 HB3 PHE A 9 18.330 7.993 42.143 1.00 19.16 H new ATOM 0 HD1 PHE A 9 21.566 6.653 42.678 1.00 23.43 H new ATOM 0 HD2 PHE A 9 19.596 9.810 41.228 1.00 22.78 H new ATOM 0 HE1 PHE A 9 23.554 7.487 41.835 1.00 23.42 H new ATOM 0 HE2 PHE A 9 21.578 10.667 40.368 1.00 22.55 H new ATOM 0 HZ PHE A 9 23.575 9.561 40.790 1.00 23.99 H new ATOM 81 N LEU A 10 18.724 10.166 44.167 1.00 20.39 N ATOM 82 CA LEU A 10 19.205 11.521 44.459 1.00 20.89 C ATOM 83 C LEU A 10 19.491 11.765 45.949 1.00 21.49 C ATOM 84 O LEU A 10 20.430 12.497 46.331 1.00 23.18 O ATOM 85 CB LEU A 10 18.222 12.557 43.912 1.00 23.49 C ATOM 86 CG LEU A 10 18.069 12.658 42.386 1.00 24.92 C ATOM 87 CD1 LEU A 10 16.912 13.499 41.944 1.00 28.10 C ATOM 88 CD2 LEU A 10 19.342 13.192 41.756 1.00 26.76 C ATOM 0 H LEU A 10 17.929 10.110 43.844 1.00 20.39 H new ATOM 0 HA LEU A 10 20.059 11.616 44.009 1.00 20.89 H new ATOM 0 HB2 LEU A 10 17.348 12.367 44.288 1.00 23.49 H new ATOM 0 HB3 LEU A 10 18.491 13.428 44.244 1.00 23.49 H new ATOM 0 HG LEU A 10 17.892 11.753 42.085 1.00 24.92 H new ATOM 0 HD11 LEU A 10 16.877 13.518 40.975 1.00 28.10 H new ATOM 0 HD12 LEU A 10 16.087 13.123 42.290 1.00 28.10 H new ATOM 0 HD13 LEU A 10 17.021 14.402 42.281 1.00 28.10 H new ATOM 0 HD21 LEU A 10 19.228 13.249 40.794 1.00 26.76 H new ATOM 0 HD22 LEU A 10 19.534 14.074 42.111 1.00 26.76 H new ATOM 0 HD23 LEU A 10 20.079 12.595 41.959 1.00 26.76 H new ATOM 89 N THR A 11 18.671 11.190 46.834 1.00 19.54 N ATOM 90 CA THR A 11 18.854 11.314 48.247 1.00 19.64 C ATOM 91 C THR A 11 20.186 10.645 48.664 1.00 20.65 C ATOM 92 O THR A 11 20.928 11.196 49.436 1.00 22.88 O ATOM 93 CB THR A 11 17.675 10.722 49.007 1.00 23.36 C ATOM 94 OG1 THR A 11 16.501 11.365 48.514 1.00 25.72 O ATOM 95 CG2 THR A 11 17.791 10.921 50.436 1.00 24.12 C ATOM 0 H THR A 11 17.990 10.715 46.610 1.00 19.54 H new ATOM 0 HA THR A 11 18.897 12.256 48.475 1.00 19.64 H new ATOM 0 HB THR A 11 17.644 9.763 48.867 1.00 23.36 H new ATOM 0 HG1 THR A 11 16.278 11.019 47.782 1.00 25.72 H new ATOM 0 HG21 THR A 11 17.023 10.530 50.881 1.00 24.12 H new ATOM 0 HG22 THR A 11 18.601 10.495 50.758 1.00 24.12 H new ATOM 0 HG23 THR A 11 17.827 11.871 50.629 1.00 24.12 H new ATOM 96 N VAL A 12 20.401 9.394 48.241 1.00 21.62 N ATOM 97 CA VAL A 12 21.648 8.750 48.577 1.00 21.47 C ATOM 98 C VAL A 12 22.830 9.476 47.999 1.00 22.06 C ATOM 99 O VAL A 12 23.878 9.555 48.671 1.00 22.15 O ATOM 100 CB VAL A 12 21.688 7.281 48.112 1.00 22.53 C ATOM 101 CG1 VAL A 12 23.028 6.638 48.468 1.00 24.55 C ATOM 102 CG2 VAL A 12 20.574 6.501 48.751 1.00 23.08 C ATOM 0 H VAL A 12 19.852 8.924 47.775 1.00 21.62 H new ATOM 0 HA VAL A 12 21.702 8.775 49.545 1.00 21.47 H new ATOM 0 HB VAL A 12 21.578 7.268 47.148 1.00 22.53 H new ATOM 0 HG11 VAL A 12 23.034 5.716 48.168 1.00 24.55 H new ATOM 0 HG12 VAL A 12 23.746 7.124 48.033 1.00 24.55 H new ATOM 0 HG13 VAL A 12 23.155 6.666 49.429 1.00 24.55 H new ATOM 0 HG21 VAL A 12 20.610 5.579 48.451 1.00 23.08 H new ATOM 0 HG22 VAL A 12 20.670 6.530 49.716 1.00 23.08 H new ATOM 0 HG23 VAL A 12 19.721 6.889 48.500 1.00 23.08 H new HETATM 103 N ACME A 13 22.672 9.991 46.766 0.50 20.78 N HETATM 104 N BCME A 13 22.738 9.995 46.809 0.50 21.05 N HETATM 105 CA ACME A 13 23.725 10.761 46.005 0.50 19.22 C HETATM 106 CA BCME A 13 23.893 10.696 46.273 0.50 19.76 C HETATM 107 CB ACME A 13 23.285 11.176 44.564 0.50 20.55 C HETATM 108 CB BCME A 13 23.384 11.057 44.920 0.50 19.79 C HETATM 109 SG ACME A 13 24.378 12.161 43.498 0.50 19.45 S HETATM 110 SG BCME A 13 24.419 12.299 44.253 0.50 20.81 S HETATM 111 SD ACME A 13 24.048 14.072 44.105 0.50 18.96 S HETATM 112 SD BCME A 13 23.978 14.120 45.070 0.50 22.61 S HETATM 113 CE ACME A 13 22.304 14.398 43.849 0.50 18.39 C HETATM 114 CE BCME A 13 23.820 15.628 44.183 0.50 25.05 C HETATM 115 CZ ACME A 13 22.018 15.901 43.768 0.50 21.02 C HETATM 116 CZ BCME A 13 22.351 15.986 44.061 0.50 28.45 C HETATM 117 OH ACME A 13 23.001 16.643 43.004 0.50 21.63 O HETATM 118 OH BCME A 13 22.141 16.390 42.702 0.50 29.62 O HETATM 119 C ACME A 13 24.079 11.964 46.850 0.50 21.51 C HETATM 120 C BCME A 13 24.146 11.888 47.159 0.50 21.23 C HETATM 121 O ACME A 13 25.256 12.327 46.919 0.50 18.79 O HETATM 122 O BCME A 13 25.263 12.190 47.602 0.50 16.39 O HETATM 0 HZ3ACME A 13 21.144 16.034 43.370 0.50 28.45 H new HETATM 0 HZ3BCME A 13 21.791 15.227 44.286 0.50 28.45 H new HETATM 0 HZ2ACME A 13 21.979 16.263 44.667 0.50 28.45 H new HETATM 0 HZ2BCME A 13 22.118 16.701 44.674 0.50 28.45 H new HETATM 0 HH ACME A 13 23.722 16.213 42.983 0.50 29.62 H new HETATM 0 HH BCME A 13 21.508 15.947 42.373 0.50 29.62 H new HETATM 0 HE3ACME A 13 22.010 13.967 43.031 0.50 25.05 H new HETATM 0 HE3BCME A 13 24.299 16.336 44.641 0.50 25.05 H new HETATM 0 HE2ACME A 13 21.791 14.009 44.575 0.50 25.05 H new HETATM 0 HE2BCME A 13 24.217 15.540 43.302 0.50 25.05 H new HETATM 0 HB3ACME A 13 23.081 10.359 44.083 0.50 19.79 H new HETATM 0 HB3BCME A 13 23.378 10.277 44.343 0.50 19.79 H new HETATM 0 HB2ACME A 13 22.454 11.669 44.652 0.50 19.79 H new HETATM 0 HB2BCME A 13 22.469 11.375 44.977 0.50 19.79 H new HETATM 0 HA ACME A 13 24.496 10.190 45.859 0.50 19.76 H new HETATM 0 HA BCME A 13 24.735 10.217 46.231 0.50 19.76 H new HETATM 0 H ACME A 13 21.914 9.820 46.398 0.50 21.05 H new HETATM 0 H BCME A 13 22.029 9.905 46.330 0.50 21.05 H new ATOM 123 N ARG A 14 23.084 12.559 47.522 1.00 19.98 N ATOM 124 CA ARG A 14 23.270 13.785 48.338 1.00 22.57 C ATOM 125 C ARG A 14 23.820 13.534 49.718 1.00 23.49 C ATOM 126 O ARG A 14 24.726 14.239 50.176 1.00 23.90 O ATOM 127 CB ARG A 14 21.960 14.540 48.472 1.00 21.35 C ATOM 128 CG ARG A 14 22.220 16.018 48.662 1.00 24.36 C ATOM 129 CD ARG A 14 21.085 16.723 49.371 1.00 25.28 C ATOM 130 NE ARG A 14 21.063 16.394 50.786 1.00 25.20 N ATOM 131 CZ ARG A 14 20.103 15.689 51.403 1.00 26.01 C ATOM 132 NH1 ARG A 14 19.030 15.278 50.727 1.00 28.23 N ATOM 133 NH2 ARG A 14 20.199 15.442 52.690 1.00 27.77 N ATOM 0 H AARG A 14 22.276 12.265 47.521 0.50 19.98 H new ATOM 0 H BARG A 14 22.271 12.354 47.329 0.50 19.98 H new ATOM 0 HA ARG A 14 23.930 14.309 47.857 1.00 22.57 H new ATOM 0 HB2 ARG A 14 21.417 14.400 47.680 1.00 21.35 H new ATOM 0 HB3 ARG A 14 21.457 14.195 49.226 1.00 21.35 H new ATOM 0 HG2 ARG A 14 23.037 16.136 49.171 1.00 24.36 H new ATOM 0 HG3 ARG A 14 22.362 16.432 47.796 1.00 24.36 H new ATOM 0 HD2 ARG A 14 21.178 17.682 49.261 1.00 25.28 H new ATOM 0 HD3 ARG A 14 20.241 16.471 48.965 1.00 25.28 H new ATOM 0 HE ARG A 14 21.719 16.674 51.267 1.00 25.20 H new ATOM 0 HH11 ARG A 14 18.951 15.465 49.891 1.00 28.23 H new ATOM 0 HH12 ARG A 14 18.417 14.826 51.127 1.00 28.23 H new ATOM 0 HH21 ARG A 14 20.876 15.732 53.134 1.00 27.77 H new ATOM 0 HH22 ARG A 14 19.585 14.990 53.088 1.00 27.77 H new ATOM 134 N THR A 15 23.308 12.495 50.385 1.00 22.79 N ATOM 135 CA THR A 15 23.704 12.164 51.750 1.00 22.91 C ATOM 136 C THR A 15 25.027 11.370 51.832 1.00 21.89 C ATOM 137 O THR A 15 25.736 11.423 52.842 1.00 22.94 O ATOM 138 CB THR A 15 22.646 11.341 52.469 1.00 22.09 C ATOM 139 OG1 THR A 15 22.466 10.111 51.784 1.00 23.48 O ATOM 140 CG2 THR A 15 21.296 12.064 52.523 1.00 21.84 C ATOM 0 H THR A 15 22.719 11.963 50.054 1.00 22.79 H new ATOM 0 HA THR A 15 23.819 13.027 52.177 1.00 22.91 H new ATOM 0 HB THR A 15 22.954 11.197 53.377 1.00 22.09 H new ATOM 0 HG1 THR A 15 22.565 9.473 52.322 1.00 23.48 H new ATOM 0 HG21 THR A 15 20.650 11.509 52.987 1.00 21.84 H new ATOM 0 HG22 THR A 15 21.398 12.905 52.995 1.00 21.84 H new ATOM 0 HG23 THR A 15 20.984 12.236 51.621 1.00 21.84 H new HETATM 141 N MSE A 16 25.308 10.623 50.766 1.00 22.79 N HETATM 142 CA MSE A 16 26.438 9.675 50.673 1.00 23.88 C HETATM 143 C MSE A 16 26.404 8.742 51.872 1.00 24.85 C HETATM 144 O MSE A 16 27.419 8.357 52.442 1.00 24.28 O HETATM 145 CB MSE A 16 27.735 10.459 50.480 1.00 22.70 C HETATM 146 CG MSE A 16 27.783 11.108 49.092 1.00 24.54 C HETATM 147 SE MSE A 16 27.787 9.893 47.508 1.00 30.38 SE HETATM 148 CE MSE A 16 29.391 9.169 48.117 1.00 22.05 C HETATM 0 H MSE A 16 24.834 10.650 50.049 1.00 22.79 H new HETATM 0 HA MSE A 16 26.372 9.097 49.897 1.00 23.88 H new HETATM 0 HB2 MSE A 16 27.808 11.143 51.163 1.00 22.70 H new HETATM 0 HB3 MSE A 16 28.495 9.866 50.590 1.00 22.70 H new HETATM 0 HG2 MSE A 16 27.020 11.702 49.012 1.00 24.54 H new HETATM 0 HG3 MSE A 16 28.579 11.661 49.047 1.00 24.54 H new HETATM 0 HE1 MSE A 16 29.688 8.479 47.504 1.00 22.05 H new HETATM 0 HE2 MSE A 16 30.063 9.867 48.168 1.00 22.05 H new HETATM 0 HE3 MSE A 16 29.259 8.783 48.997 1.00 22.05 H new ATOM 149 N ASN A 17 25.209 8.336 52.286 1.00 24.78 N ATOM 150 CA ASN A 17 25.064 7.540 53.475 1.00 22.25 C ATOM 151 C ASN A 17 23.708 6.877 53.344 1.00 23.98 C ATOM 152 O ASN A 17 22.707 7.521 53.479 1.00 23.80 O ATOM 153 CB ASN A 17 25.126 8.469 54.703 1.00 24.69 C ATOM 154 CG ASN A 17 24.954 7.766 56.027 1.00 30.24 C ATOM 155 OD1 ASN A 17 24.442 6.650 56.122 1.00 26.20 O ATOM 156 ND2 ASN A 17 25.407 8.432 57.091 1.00 30.86 N ATOM 0 H ASN A 17 24.471 8.517 51.883 1.00 24.78 H new ATOM 0 HA ASN A 17 25.762 6.875 53.583 1.00 22.25 H new ATOM 0 HB2 ASN A 17 25.979 8.930 54.703 1.00 24.69 H new ATOM 0 HB3 ASN A 17 24.437 9.147 54.617 1.00 24.69 H new ATOM 0 HD21 ASN A 17 25.346 8.083 57.875 1.00 30.86 H new ATOM 0 HD22 ASN A 17 25.760 9.210 56.993 1.00 30.86 H new ATOM 157 N TYR A 18 23.673 5.577 53.138 1.00 22.28 N ATOM 158 CA TYR A 18 22.348 4.957 52.956 1.00 21.87 C ATOM 159 C TYR A 18 21.395 5.015 54.147 1.00 25.74 C ATOM 160 O TYR A 18 20.186 5.216 53.934 1.00 24.24 O ATOM 161 CB TYR A 18 22.515 3.477 52.601 1.00 22.37 C ATOM 162 CG TYR A 18 22.757 3.142 51.158 1.00 23.74 C ATOM 163 CD1 TYR A 18 23.894 3.588 50.475 1.00 24.23 C ATOM 164 CD2 TYR A 18 21.876 2.301 50.448 1.00 24.93 C ATOM 165 CE1 TYR A 18 24.109 3.270 49.136 1.00 23.47 C ATOM 166 CE2 TYR A 18 22.095 1.986 49.120 1.00 23.63 C ATOM 167 CZ TYR A 18 23.245 2.445 48.465 1.00 23.95 C ATOM 168 OH TYR A 18 23.510 2.127 47.171 1.00 28.19 O ATOM 0 H TYR A 18 24.352 5.050 53.099 1.00 22.28 H new ATOM 0 HA TYR A 18 21.946 5.489 52.252 1.00 21.87 H new ATOM 0 HB2 TYR A 18 23.255 3.125 53.120 1.00 22.37 H new ATOM 0 HB3 TYR A 18 21.717 3.007 52.889 1.00 22.37 H new ATOM 0 HD1 TYR A 18 24.520 4.108 50.925 1.00 24.23 H new ATOM 0 HD2 TYR A 18 21.132 1.951 50.882 1.00 24.93 H new ATOM 0 HE1 TYR A 18 24.847 3.622 48.693 1.00 23.47 H new ATOM 0 HE2 TYR A 18 21.476 1.467 48.659 1.00 23.63 H new ATOM 0 HH TYR A 18 23.744 2.818 46.755 1.00 28.19 H new ATOM 169 N THR A 19 21.869 4.757 55.371 1.00 24.55 N ATOM 170 CA THR A 19 20.954 4.769 56.548 1.00 24.12 C ATOM 171 C THR A 19 20.400 6.172 56.733 1.00 24.92 C ATOM 172 O THR A 19 19.253 6.325 57.094 1.00 25.19 O ATOM 173 CB THR A 19 21.568 4.246 57.839 1.00 27.08 C ATOM 174 OG1 THR A 19 22.807 4.911 58.105 1.00 26.05 O ATOM 175 CG2 THR A 19 21.824 2.760 57.732 1.00 26.87 C ATOM 0 H THR A 19 22.691 4.577 55.550 1.00 24.55 H new ATOM 0 HA THR A 19 20.240 4.143 56.351 1.00 24.12 H new ATOM 0 HB THR A 19 20.945 4.418 58.562 1.00 27.08 H new ATOM 0 HG1 THR A 19 23.413 4.576 57.629 1.00 26.05 H new ATOM 0 HG21 THR A 19 22.215 2.438 58.559 1.00 26.87 H new ATOM 0 HG22 THR A 19 20.987 2.298 57.569 1.00 26.87 H new ATOM 0 HG23 THR A 19 22.435 2.589 56.998 1.00 26.87 H new ATOM 176 N ARG A 20 21.206 7.173 56.461 1.00 25.27 N ATOM 177 CA ARG A 20 20.776 8.567 56.549 1.00 27.95 C ATOM 178 C ARG A 20 19.693 8.886 55.509 1.00 26.98 C ATOM 179 O ARG A 20 18.702 9.561 55.806 1.00 28.01 O ATOM 180 CB ARG A 20 22.010 9.418 56.378 1.00 29.04 C ATOM 181 CG ARG A 20 21.800 10.899 56.305 1.00 31.33 C ATOM 182 CD ARG A 20 21.461 11.661 57.569 1.00 33.59 C ATOM 183 NE ARG A 20 21.474 13.037 57.083 1.00 34.56 N ATOM 184 CZ ARG A 20 20.472 13.616 56.410 1.00 36.99 C ATOM 185 NH1 ARG A 20 19.325 12.970 56.228 1.00 37.05 N ATOM 186 NH2 ARG A 20 20.605 14.858 55.913 1.00 32.29 N ATOM 0 H ARG A 20 22.025 7.073 56.218 1.00 25.27 H new ATOM 0 HA ARG A 20 20.365 8.751 57.408 1.00 27.95 H new ATOM 0 HB2 ARG A 20 22.610 9.233 57.117 1.00 29.04 H new ATOM 0 HB3 ARG A 20 22.463 9.136 55.568 1.00 29.04 H new ATOM 0 HG2 ARG A 20 22.607 11.290 55.936 1.00 31.33 H new ATOM 0 HG3 ARG A 20 21.088 11.062 55.666 1.00 31.33 H new ATOM 0 HD2 ARG A 20 20.596 11.408 57.928 1.00 33.59 H new ATOM 0 HD3 ARG A 20 22.114 11.514 58.271 1.00 33.59 H new ATOM 0 HE ARG A 20 22.175 13.510 57.240 1.00 34.56 H new ATOM 0 HH11 ARG A 20 19.224 12.176 56.543 1.00 37.05 H new ATOM 0 HH12 ARG A 20 18.684 13.346 55.795 1.00 37.05 H new ATOM 0 HH21 ARG A 20 21.340 15.290 56.026 1.00 32.29 H new ATOM 0 HH22 ARG A 20 19.955 15.221 55.482 1.00 32.29 H new ATOM 187 N ALA A 21 19.875 8.400 54.287 1.00 26.13 N ATOM 188 CA ALA A 21 18.888 8.573 53.209 1.00 25.26 C ATOM 189 C ALA A 21 17.593 7.932 53.649 1.00 23.93 C ATOM 190 O ALA A 21 16.484 8.465 53.431 1.00 23.33 O ATOM 191 CB ALA A 21 19.366 7.884 51.934 1.00 22.68 C ATOM 0 H ALA A 21 20.574 7.958 54.052 1.00 26.13 H new ATOM 0 HA ALA A 21 18.768 9.519 53.030 1.00 25.26 H new ATOM 0 HB1 ALA A 21 18.707 8.006 51.233 1.00 22.68 H new ATOM 0 HB2 ALA A 21 20.210 8.271 51.654 1.00 22.68 H new ATOM 0 HB3 ALA A 21 19.485 6.936 52.103 1.00 22.68 H new ATOM 192 N ALA A 22 17.696 6.717 54.188 1.00 23.51 N ATOM 193 CA ALA A 22 16.477 6.032 54.647 1.00 26.24 C ATOM 194 C ALA A 22 15.727 6.848 55.695 1.00 26.94 C ATOM 195 O ALA A 22 14.515 6.973 55.607 1.00 26.96 O ATOM 196 CB ALA A 22 16.826 4.669 55.202 1.00 25.05 C ATOM 0 H ALA A 22 18.430 6.282 54.296 1.00 23.51 H new ATOM 0 HA ALA A 22 15.891 5.930 53.881 1.00 26.24 H new ATOM 0 HB1 ALA A 22 16.018 4.225 55.502 1.00 25.05 H new ATOM 0 HB2 ALA A 22 17.249 4.137 54.511 1.00 25.05 H new ATOM 0 HB3 ALA A 22 17.435 4.770 55.950 1.00 25.05 H new ATOM 197 N GLU A 23 16.437 7.414 56.665 1.00 26.21 N ATOM 198 CA GLU A 23 15.785 8.200 57.728 1.00 30.07 C ATOM 199 C GLU A 23 15.086 9.358 57.080 1.00 29.08 C ATOM 200 O GLU A 23 13.936 9.692 57.411 1.00 26.72 O ATOM 201 CB GLU A 23 16.802 8.781 58.719 1.00 34.91 C ATOM 202 CG GLU A 23 17.593 7.813 59.571 1.00 46.02 C ATOM 203 CD GLU A 23 16.796 7.184 60.715 1.00 62.82 C ATOM 204 OE1 GLU A 23 15.534 7.237 60.720 1.00 70.72 O ATOM 205 OE2 GLU A 23 17.461 6.625 61.625 1.00 67.09 O ATOM 0 H GLU A 23 17.293 7.360 56.732 1.00 26.21 H new ATOM 0 HA GLU A 23 15.179 7.615 58.209 1.00 30.07 H new ATOM 0 HB2 GLU A 23 17.433 9.319 58.216 1.00 34.91 H new ATOM 0 HB3 GLU A 23 16.327 9.382 59.314 1.00 34.91 H new ATOM 0 HG2 GLU A 23 17.937 7.106 59.003 1.00 46.02 H new ATOM 0 HG3 GLU A 23 18.360 8.277 59.942 1.00 46.02 H new ATOM 206 N GLU A 24 15.746 9.959 56.106 1.00 26.17 N ATOM 207 CA GLU A 24 15.200 11.166 55.446 1.00 27.15 C ATOM 208 C GLU A 24 13.969 10.825 54.650 1.00 28.36 C ATOM 209 O GLU A 24 12.989 11.556 54.663 1.00 29.44 O ATOM 210 CB GLU A 24 16.238 11.786 54.535 1.00 29.42 C ATOM 211 CG GLU A 24 15.816 13.072 53.885 1.00 28.48 C ATOM 212 CD GLU A 24 16.953 13.773 53.164 1.00 26.54 C ATOM 213 OE1 GLU A 24 16.765 14.153 51.990 1.00 25.12 O ATOM 214 OE2 GLU A 24 18.025 13.904 53.797 1.00 29.49 O ATOM 0 H GLU A 24 16.507 9.697 55.804 1.00 26.17 H new ATOM 0 HA GLU A 24 14.961 11.804 56.137 1.00 27.15 H new ATOM 0 HB2 GLU A 24 17.046 11.947 55.048 1.00 29.42 H new ATOM 0 HB3 GLU A 24 16.465 11.147 53.842 1.00 29.42 H new ATOM 0 HG2 GLU A 24 15.102 12.890 53.254 1.00 28.48 H new ATOM 0 HG3 GLU A 24 15.453 13.666 54.560 1.00 28.48 H new ATOM 215 N LEU A 25 13.991 9.665 54.004 1.00 25.49 N ATOM 216 CA LEU A 25 12.866 9.219 53.170 1.00 27.11 C ATOM 217 C LEU A 25 11.752 8.546 53.962 1.00 28.02 C ATOM 218 O LEU A 25 10.698 8.246 53.399 1.00 27.14 O ATOM 219 CB LEU A 25 13.380 8.249 52.112 1.00 26.86 C ATOM 220 CG LEU A 25 14.182 8.908 50.988 1.00 25.54 C ATOM 221 CD1 LEU A 25 15.020 7.866 50.273 1.00 24.82 C ATOM 222 CD2 LEU A 25 13.341 9.672 49.987 1.00 27.09 C ATOM 0 H LEU A 25 14.651 9.114 54.032 1.00 25.49 H new ATOM 0 HA LEU A 25 12.485 10.014 52.766 1.00 27.11 H new ATOM 0 HB2 LEU A 25 13.936 7.582 52.543 1.00 26.86 H new ATOM 0 HB3 LEU A 25 12.625 7.780 51.724 1.00 26.86 H new ATOM 0 HG LEU A 25 14.749 9.568 51.416 1.00 25.54 H new ATOM 0 HD11 LEU A 25 15.526 8.290 49.562 1.00 24.82 H new ATOM 0 HD12 LEU A 25 15.632 7.454 50.903 1.00 24.82 H new ATOM 0 HD13 LEU A 25 14.439 7.187 49.896 1.00 24.82 H new ATOM 0 HD21 LEU A 25 13.917 10.059 49.309 1.00 27.09 H new ATOM 0 HD22 LEU A 25 12.709 9.068 49.567 1.00 27.09 H new ATOM 0 HD23 LEU A 25 12.858 10.379 50.443 1.00 27.09 H new ATOM 223 N ASN A 26 11.991 8.289 55.236 1.00 27.18 N ATOM 224 CA ASN A 26 11.033 7.602 56.114 1.00 29.23 C ATOM 225 C ASN A 26 10.706 6.209 55.604 1.00 29.91 C ATOM 226 O ASN A 26 9.544 5.763 55.606 1.00 30.89 O ATOM 227 CB ASN A 26 9.780 8.432 56.297 1.00 32.66 C ATOM 228 CG ASN A 26 10.071 9.747 56.970 1.00 40.05 C ATOM 229 OD1 ASN A 26 10.792 9.794 57.968 1.00 45.53 O ATOM 230 ND2 ASN A 26 9.518 10.825 56.433 1.00 45.31 N ATOM 0 H ASN A 26 12.723 8.509 55.630 1.00 27.18 H new ATOM 0 HA ASN A 26 11.451 7.497 56.983 1.00 29.23 H new ATOM 0 HB2 ASN A 26 9.371 8.595 55.433 1.00 32.66 H new ATOM 0 HB3 ASN A 26 9.137 7.934 56.825 1.00 32.66 H new ATOM 0 HD21 ASN A 26 9.657 11.599 56.782 1.00 45.31 H new ATOM 0 HD22 ASN A 26 9.020 10.751 55.736 1.00 45.31 H new ATOM 231 N ILE A 27 11.745 5.517 55.140 1.00 24.17 N ATOM 232 CA ILE A 27 11.616 4.144 54.705 1.00 26.27 C ATOM 233 C ILE A 27 12.823 3.430 55.295 1.00 26.69 C ATOM 234 O ILE A 27 13.682 4.066 55.844 1.00 28.13 O ATOM 235 CB ILE A 27 11.507 3.975 53.184 1.00 25.28 C ATOM 236 CG1 ILE A 27 12.800 4.356 52.444 1.00 23.46 C ATOM 237 CG2 ILE A 27 10.272 4.698 52.647 1.00 25.54 C ATOM 238 CD1 ILE A 27 12.720 4.207 50.943 1.00 23.37 C ATOM 0 H ILE A 27 12.541 5.836 55.071 1.00 24.17 H new ATOM 0 HA ILE A 27 10.780 3.763 55.017 1.00 26.27 H new ATOM 0 HB ILE A 27 11.389 3.029 53.003 1.00 25.28 H new ATOM 0 HG12 ILE A 27 13.023 5.276 52.656 1.00 23.46 H new ATOM 0 HG13 ILE A 27 13.525 3.804 52.776 1.00 23.46 H new ATOM 0 HG21 ILE A 27 10.220 4.580 51.686 1.00 25.54 H new ATOM 0 HG22 ILE A 27 9.476 4.330 53.061 1.00 25.54 H new ATOM 0 HG23 ILE A 27 10.335 5.644 52.853 1.00 25.54 H new ATOM 0 HD11 ILE A 27 13.567 4.464 50.547 1.00 23.37 H new ATOM 0 HD12 ILE A 27 12.526 3.283 50.719 1.00 23.37 H new ATOM 0 HD13 ILE A 27 12.016 4.778 50.598 1.00 23.37 H new ATOM 239 N THR A 28 12.868 2.109 55.175 1.00 26.54 N ATOM 240 CA THR A 28 13.924 1.356 55.786 1.00 24.86 C ATOM 241 C THR A 28 15.153 1.364 54.871 1.00 20.53 C ATOM 242 O THR A 28 15.041 1.595 53.685 1.00 22.80 O ATOM 243 CB THR A 28 13.492 -0.104 56.013 1.00 23.89 C ATOM 244 OG1 THR A 28 13.247 -0.707 54.760 1.00 27.79 O ATOM 245 CG2 THR A 28 12.212 -0.195 56.883 1.00 29.70 C ATOM 0 H THR A 28 12.292 1.640 54.742 1.00 26.54 H new ATOM 0 HA THR A 28 14.134 1.764 56.641 1.00 24.86 H new ATOM 0 HB THR A 28 14.205 -0.563 56.483 1.00 23.89 H new ATOM 0 HG1 THR A 28 13.012 -1.505 54.874 1.00 27.79 H new ATOM 0 HG21 THR A 28 11.969 -1.126 57.005 1.00 29.70 H new ATOM 0 HG22 THR A 28 12.379 0.212 57.748 1.00 29.70 H new ATOM 0 HG23 THR A 28 11.486 0.273 56.441 1.00 29.70 H new ATOM 246 N GLN A 29 16.334 1.098 55.428 1.00 22.61 N ATOM 247 CA GLN A 29 17.482 1.008 54.569 1.00 21.91 C ATOM 248 C GLN A 29 17.356 -0.087 53.497 1.00 20.09 C ATOM 249 O GLN A 29 17.674 0.106 52.334 1.00 21.92 O ATOM 250 CB GLN A 29 18.743 0.905 55.427 1.00 21.44 C ATOM 251 CG GLN A 29 19.993 0.425 54.716 1.00 22.90 C ATOM 252 CD GLN A 29 20.046 -1.119 54.572 1.00 21.81 C ATOM 253 OE1 GLN A 29 19.882 -1.823 55.542 1.00 23.19 O ATOM 254 NE2 GLN A 29 20.389 -1.601 53.391 1.00 23.68 N ATOM 0 H GLN A 29 16.478 0.973 56.267 1.00 22.61 H new ATOM 0 HA GLN A 29 17.546 1.822 54.045 1.00 21.91 H new ATOM 0 HB2 GLN A 29 18.925 1.778 55.809 1.00 21.44 H new ATOM 0 HB3 GLN A 29 18.562 0.304 56.166 1.00 21.44 H new ATOM 0 HG2 GLN A 29 20.035 0.830 53.835 1.00 22.90 H new ATOM 0 HG3 GLN A 29 20.775 0.727 55.205 1.00 22.90 H new ATOM 0 HE21 GLN A 29 20.497 -1.069 52.724 1.00 23.68 H new ATOM 0 HE22 GLN A 29 20.505 -2.447 53.289 1.00 23.68 H new ATOM 255 N PRO A 30 16.902 -1.309 53.870 1.00 21.03 N ATOM 256 CA PRO A 30 16.761 -2.228 52.784 1.00 22.53 C ATOM 257 C PRO A 30 15.856 -1.759 51.644 1.00 23.12 C ATOM 258 O PRO A 30 16.112 -2.101 50.500 1.00 23.15 O ATOM 259 CB PRO A 30 16.264 -3.506 53.475 1.00 24.47 C ATOM 260 CG PRO A 30 16.732 -3.393 54.843 1.00 22.80 C ATOM 261 CD PRO A 30 16.701 -1.918 55.177 1.00 23.53 C ATOM 0 HA PRO A 30 17.598 -2.348 52.308 1.00 22.53 H new ATOM 0 HB2 PRO A 30 15.297 -3.573 53.438 1.00 24.47 H new ATOM 0 HB3 PRO A 30 16.620 -4.300 53.046 1.00 24.47 H new ATOM 0 HG2 PRO A 30 16.164 -3.897 55.446 1.00 22.80 H new ATOM 0 HG3 PRO A 30 17.629 -3.750 54.933 1.00 22.80 H new ATOM 0 HD2 PRO A 30 15.857 -1.653 55.575 1.00 23.53 H new ATOM 0 HD3 PRO A 30 17.400 -1.673 55.804 1.00 23.53 H new ATOM 262 N ALA A 31 14.825 -0.943 51.938 1.00 23.06 N ATOM 263 CA ALA A 31 13.992 -0.371 50.898 1.00 25.64 C ATOM 264 C ALA A 31 14.773 0.566 49.986 1.00 22.05 C ATOM 265 O ALA A 31 14.646 0.482 48.774 1.00 23.81 O ATOM 266 CB ALA A 31 12.819 0.374 51.504 1.00 25.71 C ATOM 0 H ALA A 31 14.603 -0.717 52.737 1.00 23.06 H new ATOM 0 HA ALA A 31 13.667 -1.110 50.360 1.00 25.64 H new ATOM 0 HB1 ALA A 31 12.273 0.750 50.796 1.00 25.71 H new ATOM 0 HB2 ALA A 31 12.285 -0.239 52.033 1.00 25.71 H new ATOM 0 HB3 ALA A 31 13.148 1.089 52.072 1.00 25.71 H new ATOM 267 N VAL A 32 15.602 1.430 50.596 1.00 22.58 N ATOM 268 CA VAL A 32 16.486 2.313 49.877 1.00 22.33 C ATOM 269 C VAL A 32 17.397 1.477 48.956 1.00 20.27 C ATOM 270 O VAL A 32 17.521 1.718 47.762 1.00 20.20 O ATOM 271 CB VAL A 32 17.354 3.161 50.866 1.00 24.80 C ATOM 272 CG1 VAL A 32 18.494 3.812 50.126 1.00 24.93 C ATOM 273 CG2 VAL A 32 16.559 4.229 51.625 1.00 25.24 C ATOM 0 H VAL A 32 15.655 1.508 51.451 1.00 22.58 H new ATOM 0 HA VAL A 32 15.955 2.925 49.345 1.00 22.33 H new ATOM 0 HB VAL A 32 17.689 2.539 51.531 1.00 24.80 H new ATOM 0 HG11 VAL A 32 19.026 4.335 50.746 1.00 24.93 H new ATOM 0 HG12 VAL A 32 19.050 3.128 49.721 1.00 24.93 H new ATOM 0 HG13 VAL A 32 18.141 4.393 49.434 1.00 24.93 H new ATOM 0 HG21 VAL A 32 17.154 4.715 52.217 1.00 25.24 H new ATOM 0 HG22 VAL A 32 16.158 4.845 50.992 1.00 25.24 H new ATOM 0 HG23 VAL A 32 15.861 3.803 52.147 1.00 25.24 H new ATOM 274 N SER A 33 18.031 0.464 49.524 1.00 24.07 N ATOM 275 CA SER A 33 18.939 -0.379 48.759 1.00 22.22 C ATOM 276 C SER A 33 18.255 -1.149 47.624 1.00 24.07 C ATOM 277 O SER A 33 18.809 -1.261 46.561 1.00 23.55 O ATOM 278 CB SER A 33 19.667 -1.340 49.695 1.00 23.50 C ATOM 279 OG SER A 33 20.558 -0.711 50.571 1.00 22.70 O ATOM 0 H SER A 33 17.951 0.246 50.352 1.00 24.07 H new ATOM 0 HA SER A 33 19.576 0.215 48.332 1.00 22.22 H new ATOM 0 HB2 SER A 33 19.011 -1.832 50.213 1.00 23.50 H new ATOM 0 HB3 SER A 33 20.154 -1.989 49.163 1.00 23.50 H new ATOM 0 HG SER A 33 20.824 0.010 50.231 1.00 22.70 H new ATOM 280 N GLN A 34 16.996 -1.594 47.816 1.00 22.84 N ATOM 281 CA GLN A 34 16.230 -2.236 46.757 1.00 26.11 C ATOM 282 C GLN A 34 15.899 -1.281 45.589 1.00 23.03 C ATOM 283 O GLN A 34 15.949 -1.664 44.427 1.00 24.61 O ATOM 284 CB GLN A 34 14.953 -2.870 47.354 1.00 28.59 C ATOM 285 CG GLN A 34 15.268 -4.075 48.252 1.00 35.86 C ATOM 286 CD GLN A 34 14.165 -4.417 49.282 1.00 46.10 C ATOM 287 OE1 GLN A 34 13.172 -3.687 49.408 1.00 53.99 O ATOM 288 NE2 GLN A 34 14.349 -5.528 50.031 1.00 48.83 N ATOM 0 H GLN A 34 16.576 -1.527 48.563 1.00 22.84 H new ATOM 0 HA GLN A 34 16.783 -2.934 46.373 1.00 26.11 H new ATOM 0 HB2 GLN A 34 14.473 -2.202 47.868 1.00 28.59 H new ATOM 0 HB3 GLN A 34 14.366 -3.150 46.634 1.00 28.59 H new ATOM 0 HG2 GLN A 34 15.421 -4.851 47.690 1.00 35.86 H new ATOM 0 HG3 GLN A 34 16.095 -3.901 48.728 1.00 35.86 H new ATOM 0 HE21 GLN A 34 15.051 -6.012 49.917 1.00 48.83 H new ATOM 0 HE22 GLN A 34 13.764 -5.750 50.621 1.00 48.83 H new ATOM 289 N HIS A 35 15.584 -0.012 45.880 1.00 21.65 N ATOM 290 CA HIS A 35 15.365 0.928 44.830 1.00 23.11 C ATOM 291 C HIS A 35 16.606 1.102 43.962 1.00 19.80 C ATOM 292 O HIS A 35 16.536 1.094 42.757 1.00 20.43 O ATOM 293 CB HIS A 35 15.017 2.300 45.368 1.00 23.92 C ATOM 294 CG HIS A 35 13.681 2.384 46.060 1.00 27.13 C ATOM 295 ND1 HIS A 35 13.322 3.449 46.858 1.00 28.68 N ATOM 296 CD2 HIS A 35 12.631 1.536 46.068 1.00 31.55 C ATOM 297 CE1 HIS A 35 12.097 3.252 47.328 1.00 33.48 C ATOM 298 NE2 HIS A 35 11.658 2.095 46.862 1.00 30.66 N ATOM 0 H HIS A 35 15.498 0.302 46.676 1.00 21.65 H new ATOM 0 HA HIS A 35 14.630 0.568 44.310 1.00 23.11 H new ATOM 0 HB2 HIS A 35 15.708 2.575 45.991 1.00 23.92 H new ATOM 0 HB3 HIS A 35 15.028 2.934 44.634 1.00 23.92 H new ATOM 0 HD2 HIS A 35 12.576 0.723 45.619 1.00 31.55 H new ATOM 0 HE1 HIS A 35 11.628 3.828 47.888 1.00 33.48 H new ATOM 0 HE2 HIS A 35 10.889 1.749 47.029 1.00 30.66 H new ATOM 299 N AILE A 36 17.745 1.320 44.635 0.50 21.04 N ATOM 300 N BILE A 36 17.754 1.300 44.603 0.50 21.88 N ATOM 301 CA AILE A 36 19.026 1.465 43.954 0.50 20.42 C ATOM 302 CA BILE A 36 18.983 1.461 43.849 0.50 21.79 C ATOM 303 C AILE A 36 19.366 0.178 43.192 0.50 19.69 C ATOM 304 C BILE A 36 19.389 0.156 43.168 0.50 20.42 C ATOM 305 O AILE A 36 19.703 0.220 42.016 0.50 20.55 O ATOM 306 O BILE A 36 19.793 0.163 42.014 0.50 21.78 O ATOM 307 CB AILE A 36 20.160 1.773 44.944 0.50 19.24 C ATOM 308 CB BILE A 36 20.065 2.036 44.746 0.50 21.22 C ATOM 309 CG1AILE A 36 19.924 3.074 45.738 0.50 19.13 C ATOM 310 CG1BILE A 36 19.664 3.473 45.097 0.50 22.88 C ATOM 311 CG2AILE A 36 21.501 1.832 44.230 0.50 19.71 C ATOM 312 CG2BILE A 36 21.414 2.001 44.049 0.50 22.44 C ATOM 313 CD1AILE A 36 19.629 4.299 44.903 0.50 19.78 C ATOM 314 CD1BILE A 36 20.412 4.068 46.259 0.50 22.49 C ATOM 0 H AILE A 36 17.790 1.386 45.491 0.50 21.88 H new ATOM 0 H BILE A 36 17.839 1.343 45.458 0.50 21.88 H new ATOM 0 HA AILE A 36 18.944 2.208 43.336 0.50 21.79 H new ATOM 0 HA BILE A 36 18.841 2.096 43.130 0.50 21.79 H new ATOM 0 HB AILE A 36 20.170 1.044 45.584 0.50 21.22 H new ATOM 0 HB BILE A 36 20.150 1.508 45.555 0.50 21.22 H new ATOM 0 HG12AILE A 36 19.184 2.932 46.349 0.50 22.88 H new ATOM 0 HG12BILE A 36 19.802 4.034 44.318 0.50 22.88 H new ATOM 0 HG13AILE A 36 20.709 3.252 46.279 0.50 22.88 H new ATOM 0 HG13BILE A 36 18.715 3.492 45.295 0.50 22.88 H new ATOM 0 HG21AILE A 36 22.201 2.027 44.872 0.50 22.44 H new ATOM 0 HG21BILE A 36 22.091 2.372 44.636 0.50 22.44 H new ATOM 0 HG22AILE A 36 21.680 0.978 43.806 0.50 22.44 H new ATOM 0 HG22BILE A 36 21.642 1.084 43.831 0.50 22.44 H new ATOM 0 HG23AILE A 36 21.478 2.529 43.555 0.50 22.44 H new ATOM 0 HG23BILE A 36 21.371 2.525 43.234 0.50 22.44 H new ATOM 0 HD11AILE A 36 19.496 5.063 45.485 0.50 22.49 H new ATOM 0 HD11BILE A 36 20.101 4.973 46.415 0.50 22.49 H new ATOM 0 HD12AILE A 36 20.375 4.473 44.308 0.50 22.49 H new ATOM 0 HD12BILE A 36 20.257 3.532 47.052 0.50 22.49 H new ATOM 0 HD13AILE A 36 18.827 4.148 44.379 0.50 22.49 H new ATOM 0 HD13BILE A 36 21.361 4.083 46.060 0.50 22.49 H new ATOM 315 N ALA A 37 19.233 -0.961 43.858 1.00 21.63 N ATOM 316 CA ALA A 37 19.532 -2.240 43.253 1.00 23.77 C ATOM 317 C ALA A 37 18.705 -2.484 41.974 1.00 24.15 C ATOM 318 O ALA A 37 19.165 -3.039 41.024 1.00 25.91 O ATOM 319 CB ALA A 37 19.308 -3.347 44.249 1.00 23.18 C ATOM 0 H AALA A 37 18.966 -1.010 44.674 0.50 21.63 H new ATOM 0 H BALA A 37 18.957 -0.999 44.672 0.50 21.63 H new ATOM 0 HA ALA A 37 20.466 -2.231 42.991 1.00 23.77 H new ATOM 0 HB1 ALA A 37 19.511 -4.201 43.835 1.00 23.18 H new ATOM 0 HB2 ALA A 37 19.887 -3.214 45.016 1.00 23.18 H new ATOM 0 HB3 ALA A 37 18.382 -3.340 44.538 1.00 23.18 H new ATOM 320 N HIS A 38 17.437 -2.095 41.975 1.00 22.31 N ATOM 321 CA HIS A 38 16.646 -2.217 40.771 1.00 24.10 C ATOM 322 C HIS A 38 17.218 -1.390 39.598 1.00 23.33 C ATOM 323 O HIS A 38 17.239 -1.848 38.486 1.00 24.86 O ATOM 324 CB HIS A 38 15.222 -1.779 41.116 1.00 27.30 C ATOM 325 CG HIS A 38 14.217 -2.088 40.057 1.00 38.99 C ATOM 326 ND1 HIS A 38 13.311 -3.120 40.174 1.00 47.39 N ATOM 327 CD2 HIS A 38 13.964 -1.496 38.866 1.00 44.85 C ATOM 328 CE1 HIS A 38 12.548 -3.156 39.095 1.00 47.02 C ATOM 329 NE2 HIS A 38 12.924 -2.181 38.286 1.00 47.17 N ATOM 0 H HIS A 38 17.025 -1.763 42.653 1.00 22.31 H new ATOM 0 HA HIS A 38 16.660 -3.138 40.467 1.00 24.10 H new ATOM 0 HB2 HIS A 38 14.952 -2.211 41.941 1.00 27.30 H new ATOM 0 HB3 HIS A 38 15.219 -0.823 41.282 1.00 27.30 H new ATOM 0 HD2 HIS A 38 14.411 -0.763 38.508 1.00 44.85 H new ATOM 0 HE1 HIS A 38 11.863 -3.764 38.933 1.00 47.02 H new ATOM 0 HE2 HIS A 38 12.574 -2.004 37.521 1.00 47.17 H new ATOM 330 N LEU A 39 17.621 -0.129 39.834 1.00 23.30 N ATOM 331 CA LEU A 39 18.190 0.662 38.786 1.00 24.80 C ATOM 332 C LEU A 39 19.487 0.032 38.273 1.00 21.99 C ATOM 333 O LEU A 39 19.725 -0.005 37.086 1.00 22.50 O ATOM 334 CB LEU A 39 18.534 2.074 39.311 1.00 25.09 C ATOM 335 CG LEU A 39 17.387 2.994 39.708 1.00 28.49 C ATOM 336 CD1 LEU A 39 17.961 4.223 40.415 1.00 26.55 C ATOM 337 CD2 LEU A 39 16.647 3.387 38.471 1.00 29.53 C ATOM 0 H LEU A 39 17.565 0.266 40.596 1.00 23.30 H new ATOM 0 HA LEU A 39 17.537 0.711 38.070 1.00 24.80 H new ATOM 0 HB2 LEU A 39 19.111 1.970 40.083 1.00 25.09 H new ATOM 0 HB3 LEU A 39 19.053 2.526 38.627 1.00 25.09 H new ATOM 0 HG LEU A 39 16.775 2.547 40.313 1.00 28.49 H new ATOM 0 HD11 LEU A 39 17.238 4.816 40.672 1.00 26.55 H new ATOM 0 HD12 LEU A 39 18.447 3.944 41.207 1.00 26.55 H new ATOM 0 HD13 LEU A 39 18.563 4.690 39.815 1.00 26.55 H new ATOM 0 HD21 LEU A 39 15.912 3.974 38.706 1.00 29.53 H new ATOM 0 HD22 LEU A 39 17.249 3.849 37.867 1.00 29.53 H new ATOM 0 HD23 LEU A 39 16.299 2.593 38.036 1.00 29.53 H new ATOM 338 N GLU A 40 20.291 -0.478 39.189 1.00 23.63 N ATOM 339 CA GLU A 40 21.581 -1.012 38.808 1.00 23.16 C ATOM 340 C GLU A 40 21.396 -2.304 38.016 1.00 25.02 C ATOM 341 O GLU A 40 22.128 -2.554 37.069 1.00 24.92 O ATOM 342 CB GLU A 40 22.478 -1.237 40.028 1.00 23.24 C ATOM 343 CG GLU A 40 22.904 -0.004 40.776 1.00 25.10 C ATOM 344 CD GLU A 40 23.771 -0.295 41.998 1.00 29.03 C ATOM 345 OE1 GLU A 40 23.620 -1.364 42.648 1.00 29.38 O ATOM 346 OE2 GLU A 40 24.640 0.567 42.326 1.00 28.65 O ATOM 0 H GLU A 40 20.110 -0.524 40.029 1.00 23.63 H new ATOM 0 HA GLU A 40 22.026 -0.361 38.243 1.00 23.16 H new ATOM 0 HB2 GLU A 40 22.012 -1.822 40.645 1.00 23.24 H new ATOM 0 HB3 GLU A 40 23.275 -1.708 39.738 1.00 23.24 H new ATOM 0 HG2 GLU A 40 23.394 0.577 40.173 1.00 25.10 H new ATOM 0 HG3 GLU A 40 22.114 0.482 41.059 1.00 25.10 H new ATOM 347 N ARG A 41 20.398 -3.097 38.397 1.00 24.24 N ATOM 348 CA ARG A 41 20.120 -4.321 37.669 1.00 28.56 C ATOM 349 C ARG A 41 19.491 -4.008 36.286 1.00 28.75 C ATOM 350 O ARG A 41 19.884 -4.581 35.259 1.00 29.48 O ATOM 351 CB ARG A 41 19.235 -5.206 38.550 1.00 32.24 C ATOM 352 CG ARG A 41 19.036 -6.613 38.053 1.00 42.54 C ATOM 353 CD ARG A 41 18.104 -7.394 38.985 1.00 46.33 C ATOM 354 NE ARG A 41 18.616 -7.589 40.356 1.00 50.99 N ATOM 355 CZ ARG A 41 18.245 -6.899 41.447 1.00 54.17 C ATOM 356 NH1 ARG A 41 17.327 -5.929 41.390 1.00 53.92 N ATOM 357 NH2 ARG A 41 18.787 -7.202 42.625 1.00 53.93 N ATOM 0 H ARG A 41 19.879 -2.944 39.065 1.00 24.24 H new ATOM 0 HA ARG A 41 20.939 -4.804 37.477 1.00 28.56 H new ATOM 0 HB2 ARG A 41 19.623 -5.244 39.438 1.00 32.24 H new ATOM 0 HB3 ARG A 41 18.366 -4.784 38.638 1.00 32.24 H new ATOM 0 HG2 ARG A 41 18.663 -6.594 37.158 1.00 42.54 H new ATOM 0 HG3 ARG A 41 19.893 -7.064 37.994 1.00 42.54 H new ATOM 0 HD2 ARG A 41 17.254 -6.929 39.034 1.00 46.33 H new ATOM 0 HD3 ARG A 41 17.930 -8.264 38.592 1.00 46.33 H new ATOM 0 HE ARG A 41 19.208 -8.203 40.467 1.00 50.99 H new ATOM 0 HH11 ARG A 41 16.956 -5.732 40.640 1.00 53.92 H new ATOM 0 HH12 ARG A 41 17.107 -5.502 42.104 1.00 53.92 H new ATOM 0 HH21 ARG A 41 19.368 -7.834 42.681 1.00 53.93 H new ATOM 0 HH22 ARG A 41 18.556 -6.766 43.329 1.00 53.93 H new ATOM 358 N ASP A 42 18.568 -3.037 36.244 1.00 26.74 N ATOM 359 CA ASP A 42 17.871 -2.648 35.029 1.00 30.84 C ATOM 360 C ASP A 42 18.833 -2.088 33.970 1.00 29.89 C ATOM 361 O ASP A 42 18.728 -2.463 32.801 1.00 31.42 O ATOM 362 CB ASP A 42 16.750 -1.662 35.400 1.00 36.97 C ATOM 363 CG ASP A 42 15.731 -1.429 34.290 1.00 48.40 C ATOM 364 OD1 ASP A 42 15.769 -2.128 33.252 1.00 56.76 O ATOM 365 OD2 ASP A 42 14.868 -0.531 34.483 1.00 56.92 O ATOM 0 H ASP A 42 18.332 -2.584 36.936 1.00 26.74 H new ATOM 0 HA ASP A 42 17.471 -3.430 34.618 1.00 30.84 H new ATOM 0 HB2 ASP A 42 16.288 -1.994 36.185 1.00 36.97 H new ATOM 0 HB3 ASP A 42 17.148 -0.812 35.644 1.00 36.97 H new ATOM 366 N TYR A 43 19.778 -1.223 34.383 1.00 26.28 N ATOM 367 CA TYR A 43 20.730 -0.576 33.489 1.00 26.63 C ATOM 368 C TYR A 43 22.072 -1.279 33.381 1.00 28.20 C ATOM 369 O TYR A 43 22.829 -1.024 32.468 1.00 31.74 O ATOM 370 CB TYR A 43 20.898 0.920 33.847 1.00 26.20 C ATOM 371 CG TYR A 43 19.603 1.626 33.543 1.00 27.01 C ATOM 372 CD1 TYR A 43 19.335 2.083 32.264 1.00 27.72 C ATOM 373 CD2 TYR A 43 18.634 1.802 34.526 1.00 28.58 C ATOM 374 CE1 TYR A 43 18.128 2.686 31.970 1.00 27.68 C ATOM 375 CE2 TYR A 43 17.419 2.416 34.235 1.00 28.12 C ATOM 376 CZ TYR A 43 17.199 2.878 32.956 1.00 27.38 C ATOM 377 OH TYR A 43 15.998 3.473 32.627 1.00 31.08 O ATOM 0 H TYR A 43 19.877 -0.999 35.207 1.00 26.28 H new ATOM 0 HA TYR A 43 20.342 -0.645 32.603 1.00 26.63 H new ATOM 0 HB2 TYR A 43 21.125 1.020 34.785 1.00 26.20 H new ATOM 0 HB3 TYR A 43 21.624 1.311 33.336 1.00 26.20 H new ATOM 0 HD1 TYR A 43 19.974 1.983 31.596 1.00 27.72 H new ATOM 0 HD2 TYR A 43 18.801 1.505 35.391 1.00 28.58 H new ATOM 0 HE1 TYR A 43 17.946 2.962 31.101 1.00 27.68 H new ATOM 0 HE2 TYR A 43 16.768 2.513 34.892 1.00 28.12 H new ATOM 0 HH TYR A 43 15.518 3.533 33.313 1.00 31.08 H new ATOM 378 N GLY A 44 22.335 -2.209 34.279 1.00 27.96 N ATOM 379 CA GLY A 44 23.543 -2.988 34.200 1.00 27.74 C ATOM 380 C GLY A 44 24.796 -2.272 34.596 1.00 29.35 C ATOM 381 O GLY A 44 25.901 -2.697 34.228 1.00 31.42 O ATOM 0 H GLY A 44 21.823 -2.402 34.943 1.00 27.96 H new ATOM 0 HA2 GLY A 44 23.443 -3.770 34.765 1.00 27.74 H new ATOM 0 HA3 GLY A 44 23.645 -3.307 33.290 1.00 27.74 H new ATOM 382 N VAL A 45 24.664 -1.197 35.359 1.00 26.03 N ATOM 383 CA VAL A 45 25.845 -0.442 35.809 1.00 27.49 C ATOM 384 C VAL A 45 25.688 -0.116 37.292 1.00 24.74 C ATOM 385 O VAL A 45 24.547 0.153 37.758 1.00 26.50 O ATOM 386 CB VAL A 45 26.053 0.871 35.012 1.00 31.59 C ATOM 387 CG1 VAL A 45 26.422 0.573 33.563 1.00 34.23 C ATOM 388 CG2 VAL A 45 24.826 1.770 35.090 1.00 31.73 C ATOM 0 H VAL A 45 23.910 -0.883 35.630 1.00 26.03 H new ATOM 0 HA VAL A 45 26.626 -0.997 35.655 1.00 27.49 H new ATOM 0 HB VAL A 45 26.792 1.350 35.420 1.00 31.59 H new ATOM 0 HG11 VAL A 45 26.547 1.406 33.083 1.00 34.23 H new ATOM 0 HG12 VAL A 45 27.244 0.059 33.537 1.00 34.23 H new ATOM 0 HG13 VAL A 45 25.710 0.064 33.146 1.00 34.23 H new ATOM 0 HG21 VAL A 45 24.986 2.581 34.583 1.00 31.73 H new ATOM 0 HG22 VAL A 45 24.059 1.304 34.720 1.00 31.73 H new ATOM 0 HG23 VAL A 45 24.650 1.998 36.016 1.00 31.73 H new ATOM 389 N PRO A 46 26.777 -0.130 38.059 1.00 23.29 N ATOM 390 CA PRO A 46 26.704 0.234 39.443 1.00 22.58 C ATOM 391 C PRO A 46 26.652 1.765 39.572 1.00 21.07 C ATOM 392 O PRO A 46 27.275 2.465 38.766 1.00 24.95 O ATOM 393 CB PRO A 46 28.041 -0.226 40.004 1.00 28.48 C ATOM 394 CG PRO A 46 28.973 -0.010 38.879 1.00 28.93 C ATOM 395 CD PRO A 46 28.187 -0.325 37.632 1.00 27.41 C ATOM 0 HA PRO A 46 25.929 -0.146 39.887 1.00 22.58 H new ATOM 0 HB2 PRO A 46 28.298 0.288 40.785 1.00 28.48 H new ATOM 0 HB3 PRO A 46 28.015 -1.157 40.274 1.00 28.48 H new ATOM 0 HG2 PRO A 46 29.297 0.904 38.865 1.00 28.93 H new ATOM 0 HG3 PRO A 46 29.751 -0.585 38.955 1.00 28.93 H new ATOM 0 HD2 PRO A 46 28.424 0.266 36.900 1.00 27.41 H new ATOM 0 HD3 PRO A 46 28.347 -1.232 37.328 1.00 27.41 H new ATOM 396 N LEU A 47 25.944 2.228 40.581 1.00 22.25 N ATOM 397 CA LEU A 47 25.807 3.672 40.826 1.00 20.66 C ATOM 398 C LEU A 47 26.622 4.108 42.034 1.00 21.65 C ATOM 399 O LEU A 47 26.973 5.284 42.175 1.00 20.64 O ATOM 400 CB LEU A 47 24.317 3.981 41.025 1.00 20.67 C ATOM 401 CG LEU A 47 23.488 3.780 39.780 1.00 21.03 C ATOM 402 CD1 LEU A 47 22.007 3.909 40.160 1.00 21.72 C ATOM 403 CD2 LEU A 47 23.808 4.668 38.583 1.00 22.66 C ATOM 0 H LEU A 47 25.528 1.730 41.145 1.00 22.25 H new ATOM 0 HA LEU A 47 26.150 4.167 40.066 1.00 20.66 H new ATOM 0 HB2 LEU A 47 23.968 3.415 41.732 1.00 20.67 H new ATOM 0 HB3 LEU A 47 24.222 4.899 41.324 1.00 20.67 H new ATOM 0 HG LEU A 47 23.716 2.893 39.461 1.00 21.03 H new ATOM 0 HD11 LEU A 47 21.458 3.782 39.370 1.00 21.72 H new ATOM 0 HD12 LEU A 47 21.782 3.235 40.821 1.00 21.72 H new ATOM 0 HD13 LEU A 47 21.843 4.791 40.529 1.00 21.72 H new ATOM 0 HD21 LEU A 47 23.214 4.448 37.848 1.00 22.66 H new ATOM 0 HD22 LEU A 47 23.687 5.599 38.829 1.00 22.66 H new ATOM 0 HD23 LEU A 47 24.727 4.524 38.309 1.00 22.66 H new ATOM 404 N PHE A 48 26.852 3.203 42.951 1.00 21.26 N ATOM 405 CA PHE A 48 27.643 3.435 44.157 1.00 22.06 C ATOM 406 C PHE A 48 28.561 2.271 44.406 1.00 23.91 C ATOM 407 O PHE A 48 28.324 1.181 43.896 1.00 23.08 O ATOM 408 CB PHE A 48 26.749 3.587 45.379 1.00 23.42 C ATOM 409 CG PHE A 48 25.799 4.750 45.283 1.00 20.45 C ATOM 410 CD1 PHE A 48 26.217 6.022 45.558 1.00 23.92 C ATOM 411 CD2 PHE A 48 24.487 4.544 44.884 1.00 23.20 C ATOM 412 CE1 PHE A 48 25.347 7.073 45.444 1.00 23.95 C ATOM 413 CE2 PHE A 48 23.595 5.591 44.799 1.00 25.21 C ATOM 414 CZ PHE A 48 24.036 6.873 45.053 1.00 23.14 C ATOM 0 H PHE A 48 26.545 2.401 42.897 1.00 21.26 H new ATOM 0 HA PHE A 48 28.150 4.250 44.017 1.00 22.06 H new ATOM 0 HB2 PHE A 48 26.239 2.771 45.502 1.00 23.42 H new ATOM 0 HB3 PHE A 48 27.305 3.696 46.167 1.00 23.42 H new ATOM 0 HD1 PHE A 48 27.095 6.174 45.823 1.00 23.92 H new ATOM 0 HD2 PHE A 48 24.204 3.684 44.670 1.00 23.20 H new ATOM 0 HE1 PHE A 48 25.642 7.934 45.632 1.00 23.95 H new ATOM 0 HE2 PHE A 48 22.706 5.435 44.573 1.00 25.21 H new ATOM 0 HZ PHE A 48 23.457 7.595 44.962 1.00 23.14 H new ATOM 415 N ALA A 49 29.602 2.523 45.203 1.00 25.43 N ATOM 416 CA ALA A 49 30.532 1.478 45.615 1.00 26.66 C ATOM 417 C ALA A 49 31.255 1.887 46.878 1.00 25.45 C ATOM 418 O ALA A 49 31.412 3.073 47.141 1.00 25.79 O ATOM 419 CB ALA A 49 31.552 1.184 44.519 1.00 27.53 C ATOM 0 H ALA A 49 29.785 3.302 45.517 1.00 25.43 H new ATOM 0 HA ALA A 49 30.017 0.674 45.782 1.00 26.66 H new ATOM 0 HB1 ALA A 49 32.157 0.487 44.818 1.00 27.53 H new ATOM 0 HB2 ALA A 49 31.091 0.889 43.718 1.00 27.53 H new ATOM 0 HB3 ALA A 49 32.058 1.988 44.323 1.00 27.53 H new ATOM 420 N TYR A 50 31.645 0.906 47.680 1.00 25.02 N ATOM 421 CA TYR A 50 32.524 1.168 48.812 1.00 24.76 C ATOM 422 C TYR A 50 33.949 0.997 48.292 1.00 26.68 C ATOM 423 O TYR A 50 34.223 0.106 47.523 1.00 28.39 O ATOM 424 CB TYR A 50 32.366 0.212 50.005 1.00 27.14 C ATOM 425 CG TYR A 50 31.088 0.369 50.807 1.00 26.45 C ATOM 426 CD1 TYR A 50 30.691 1.612 51.258 1.00 28.07 C ATOM 427 CD2 TYR A 50 30.316 -0.743 51.167 1.00 28.24 C ATOM 428 CE1 TYR A 50 29.529 1.771 51.995 1.00 29.09 C ATOM 429 CE2 TYR A 50 29.163 -0.600 51.941 1.00 26.88 C ATOM 430 CZ TYR A 50 28.764 0.675 52.344 1.00 30.52 C ATOM 431 OH TYR A 50 27.603 0.883 53.075 1.00 30.36 O ATOM 0 H TYR A 50 31.413 0.083 47.587 1.00 25.02 H new ATOM 0 HA TYR A 50 32.304 2.053 49.143 1.00 24.76 H new ATOM 0 HB2 TYR A 50 32.413 -0.700 49.677 1.00 27.14 H new ATOM 0 HB3 TYR A 50 33.121 0.338 50.601 1.00 27.14 H new ATOM 0 HD1 TYR A 50 31.213 2.356 51.063 1.00 28.07 H new ATOM 0 HD2 TYR A 50 30.576 -1.591 50.886 1.00 28.24 H new ATOM 0 HE1 TYR A 50 29.262 2.622 52.257 1.00 29.09 H new ATOM 0 HE2 TYR A 50 28.666 -1.347 52.186 1.00 26.88 H new ATOM 0 HH TYR A 50 27.389 1.695 53.037 1.00 30.36 H new ATOM 432 N ARG A 51 34.804 1.903 48.696 1.00 29.28 N ATOM 433 CA ARG A 51 36.221 1.790 48.380 1.00 38.52 C ATOM 434 C ARG A 51 36.884 2.087 49.682 1.00 43.24 C ATOM 435 O ARG A 51 36.687 3.173 50.237 1.00 38.90 O ATOM 436 CB ARG A 51 36.691 2.789 47.334 1.00 44.07 C ATOM 437 CG ARG A 51 36.332 2.469 45.890 1.00 52.96 C ATOM 438 CD ARG A 51 37.213 3.217 44.880 1.00 59.35 C ATOM 439 NE ARG A 51 37.233 4.676 45.066 1.00 61.26 N ATOM 440 CZ ARG A 51 38.079 5.343 45.858 1.00 59.08 C ATOM 441 NH1 ARG A 51 39.001 4.703 46.580 1.00 62.32 N ATOM 442 NH2 ARG A 51 38.001 6.672 45.934 1.00 60.05 N ATOM 0 H ARG A 51 34.592 2.598 49.157 1.00 29.28 H new ATOM 0 HA ARG A 51 36.426 0.919 48.005 1.00 38.52 H new ATOM 0 HB2 ARG A 51 36.321 3.658 47.555 1.00 44.07 H new ATOM 0 HB3 ARG A 51 37.656 2.867 47.398 1.00 44.07 H new ATOM 0 HG2 ARG A 51 36.418 1.514 45.743 1.00 52.96 H new ATOM 0 HG3 ARG A 51 35.402 2.697 45.734 1.00 52.96 H new ATOM 0 HD2 ARG A 51 38.120 2.880 44.945 1.00 59.35 H new ATOM 0 HD3 ARG A 51 36.900 3.019 43.983 1.00 59.35 H new ATOM 0 HE ARG A 51 36.653 5.138 44.630 1.00 61.26 H new ATOM 0 HH11 ARG A 51 39.059 3.846 46.541 1.00 62.32 H new ATOM 0 HH12 ARG A 51 39.537 5.148 47.084 1.00 62.32 H new ATOM 0 HH21 ARG A 51 37.409 7.095 45.475 1.00 60.05 H new ATOM 0 HH22 ARG A 51 38.543 7.106 46.442 1.00 60.05 H new ATOM 443 N ASN A 52 37.656 1.113 50.169 1.00 47.98 N ATOM 444 CA ASN A 52 38.367 1.240 51.430 1.00 48.61 C ATOM 445 C ASN A 52 37.453 1.804 52.493 1.00 50.14 C ATOM 446 O ASN A 52 37.718 2.847 53.092 1.00 52.08 O ATOM 447 CB ASN A 52 39.621 2.091 51.246 1.00 49.66 C ATOM 448 CG ASN A 52 40.607 1.448 50.300 1.00 48.97 C ATOM 449 OD1 ASN A 52 40.956 0.272 50.462 1.00 51.46 O ATOM 450 ND2 ASN A 52 41.048 2.197 49.297 1.00 46.18 N ATOM 0 H ASN A 52 37.779 0.360 49.772 1.00 47.98 H new ATOM 0 HA ASN A 52 38.651 0.361 51.727 1.00 48.61 H new ATOM 0 HB2 ASN A 52 39.371 2.965 50.907 1.00 49.66 H new ATOM 0 HB3 ASN A 52 40.045 2.232 52.107 1.00 49.66 H new ATOM 0 HD21 ASN A 52 41.600 1.868 48.725 1.00 46.18 H new ATOM 0 HD22 ASN A 52 40.782 3.011 49.219 1.00 46.18 H new ATOM 451 N LYS A 53 36.327 1.121 52.654 1.00 52.73 N ATOM 452 CA LYS A 53 35.370 1.424 53.702 1.00 57.23 C ATOM 453 C LYS A 53 34.645 2.775 53.579 1.00 51.52 C ATOM 454 O LYS A 53 34.041 3.226 54.550 1.00 50.50 O ATOM 455 CB LYS A 53 36.101 1.312 55.058 1.00 66.85 C ATOM 456 CG LYS A 53 36.905 0.013 55.189 1.00 76.37 C ATOM 457 CD LYS A 53 37.923 0.027 56.320 1.00 84.14 C ATOM 458 CE LYS A 53 38.764 -1.243 56.295 1.00 85.72 C ATOM 459 NZ LYS A 53 39.841 -1.245 57.324 1.00 90.83 N ATOM 0 H LYS A 53 36.097 0.462 52.151 1.00 52.73 H new ATOM 0 HA LYS A 53 34.653 0.776 53.620 1.00 57.23 H new ATOM 0 HB2 LYS A 53 36.698 2.070 55.164 1.00 66.85 H new ATOM 0 HB3 LYS A 53 35.451 1.360 55.777 1.00 66.85 H new ATOM 0 HG2 LYS A 53 36.290 -0.724 55.329 1.00 76.37 H new ATOM 0 HG3 LYS A 53 37.366 -0.157 54.353 1.00 76.37 H new ATOM 0 HD2 LYS A 53 38.498 0.804 56.236 1.00 84.14 H new ATOM 0 HD3 LYS A 53 37.467 0.103 57.173 1.00 84.14 H new ATOM 0 HE2 LYS A 53 38.187 -2.010 56.435 1.00 85.72 H new ATOM 0 HE3 LYS A 53 39.162 -1.345 55.416 1.00 85.72 H new ATOM 0 HZ1 LYS A 53 40.302 -2.004 57.270 1.00 90.83 H new ATOM 0 HZ2 LYS A 53 40.387 -0.556 57.184 1.00 90.83 H new ATOM 0 HZ3 LYS A 53 39.478 -1.176 58.134 1.00 90.83 H new ATOM 460 N LYS A 54 34.684 3.414 52.403 1.00 39.77 N ATOM 461 CA LYS A 54 34.001 4.706 52.222 1.00 34.91 C ATOM 462 C LYS A 54 33.090 4.681 50.987 1.00 26.91 C ATOM 463 O LYS A 54 33.481 4.162 49.970 1.00 28.43 O ATOM 464 CB LYS A 54 35.010 5.835 52.091 1.00 38.63 C ATOM 465 CG LYS A 54 34.359 7.213 52.054 1.00 44.67 C ATOM 466 CD LYS A 54 35.348 8.374 52.156 1.00 56.05 C ATOM 467 CE LYS A 54 34.604 9.648 52.544 1.00 60.53 C ATOM 468 NZ LYS A 54 35.445 10.879 52.621 1.00 66.73 N ATOM 0 H LYS A 54 35.094 3.122 51.706 1.00 39.77 H new ATOM 0 HA LYS A 54 33.454 4.860 53.008 1.00 34.91 H new ATOM 0 HB2 LYS A 54 35.631 5.796 52.835 1.00 38.63 H new ATOM 0 HB3 LYS A 54 35.529 5.706 51.282 1.00 38.63 H new ATOM 0 HG2 LYS A 54 33.857 7.301 51.229 1.00 44.67 H new ATOM 0 HG3 LYS A 54 33.722 7.279 52.782 1.00 44.67 H new ATOM 0 HD2 LYS A 54 36.030 8.173 52.816 1.00 56.05 H new ATOM 0 HD3 LYS A 54 35.802 8.499 51.308 1.00 56.05 H new ATOM 0 HE2 LYS A 54 33.894 9.799 51.901 1.00 60.53 H new ATOM 0 HE3 LYS A 54 34.181 9.508 53.406 1.00 60.53 H new ATOM 0 HZ1 LYS A 54 34.937 11.572 52.852 1.00 66.73 H new ATOM 0 HZ2 LYS A 54 36.084 10.765 53.230 1.00 66.73 H new ATOM 0 HZ3 LYS A 54 35.816 11.035 51.827 1.00 66.73 H new ATOM 469 N LEU A 55 31.863 5.190 51.119 1.00 26.29 N ATOM 470 CA LEU A 55 30.939 5.238 49.986 1.00 25.60 C ATOM 471 C LEU A 55 31.442 6.188 48.886 1.00 24.04 C ATOM 472 O LEU A 55 31.876 7.331 49.182 1.00 26.72 O ATOM 473 CB LEU A 55 29.502 5.619 50.414 1.00 24.54 C ATOM 474 CG LEU A 55 28.432 5.401 49.337 1.00 23.13 C ATOM 475 CD1 LEU A 55 28.227 3.906 49.083 1.00 21.97 C ATOM 476 CD2 LEU A 55 27.080 5.997 49.677 1.00 25.65 C ATOM 0 H LEU A 55 31.549 5.511 51.852 1.00 26.29 H new ATOM 0 HA LEU A 55 30.907 4.339 49.623 1.00 25.60 H new ATOM 0 HB2 LEU A 55 29.264 5.101 51.199 1.00 24.54 H new ATOM 0 HB3 LEU A 55 29.493 6.553 50.677 1.00 24.54 H new ATOM 0 HG LEU A 55 28.771 5.857 48.551 1.00 23.13 H new ATOM 0 HD11 LEU A 55 27.549 3.784 48.401 1.00 21.97 H new ATOM 0 HD12 LEU A 55 29.061 3.511 48.784 1.00 21.97 H new ATOM 0 HD13 LEU A 55 27.941 3.474 49.903 1.00 21.97 H new ATOM 0 HD21 LEU A 55 26.458 5.821 48.954 1.00 25.65 H new ATOM 0 HD22 LEU A 55 26.746 5.597 50.495 1.00 25.65 H new ATOM 0 HD23 LEU A 55 27.170 6.955 49.799 1.00 25.65 H new ATOM 477 N GLN A 56 31.346 5.727 47.645 1.00 22.91 N ATOM 478 CA GLN A 56 31.710 6.457 46.459 1.00 26.01 C ATOM 479 C GLN A 56 30.556 6.469 45.446 1.00 24.74 C ATOM 480 O GLN A 56 29.814 5.495 45.337 1.00 24.59 O ATOM 481 CB GLN A 56 32.891 5.765 45.760 1.00 30.64 C ATOM 482 CG GLN A 56 34.083 5.421 46.649 1.00 31.87 C ATOM 483 CD GLN A 56 34.739 6.637 47.284 1.00 35.73 C ATOM 484 OE1 GLN A 56 34.639 7.763 46.795 1.00 39.41 O ATOM 485 NE2 GLN A 56 35.418 6.411 48.405 1.00 41.27 N ATOM 0 H GLN A 56 31.051 4.938 47.472 1.00 22.91 H new ATOM 0 HA GLN A 56 31.934 7.359 46.735 1.00 26.01 H new ATOM 0 HB2 GLN A 56 32.568 4.947 45.351 1.00 30.64 H new ATOM 0 HB3 GLN A 56 33.200 6.339 45.041 1.00 30.64 H new ATOM 0 HG2 GLN A 56 33.791 4.817 47.350 1.00 31.87 H new ATOM 0 HG3 GLN A 56 34.743 4.945 46.122 1.00 31.87 H new ATOM 0 HE21 GLN A 56 35.470 5.614 48.723 1.00 41.27 H new ATOM 0 HE22 GLN A 56 35.805 7.062 48.812 1.00 41.27 H new ATOM 486 N LEU A 57 30.443 7.559 44.706 1.00 22.27 N ATOM 487 CA LEU A 57 29.549 7.654 43.581 1.00 23.06 C ATOM 488 C LEU A 57 30.365 7.180 42.386 1.00 24.84 C ATOM 489 O LEU A 57 31.480 7.685 42.113 1.00 24.71 O ATOM 490 CB LEU A 57 29.101 9.089 43.365 1.00 24.10 C ATOM 491 CG LEU A 57 28.097 9.315 42.273 1.00 23.01 C ATOM 492 CD1 LEU A 57 26.717 8.791 42.694 1.00 24.60 C ATOM 493 CD2 LEU A 57 27.973 10.806 41.980 1.00 23.85 C ATOM 0 H LEU A 57 30.895 8.276 44.851 1.00 22.27 H new ATOM 0 HA LEU A 57 28.747 7.126 43.717 1.00 23.06 H new ATOM 0 HB2 LEU A 57 28.726 9.419 44.196 1.00 24.10 H new ATOM 0 HB3 LEU A 57 29.885 9.627 43.174 1.00 24.10 H new ATOM 0 HG LEU A 57 28.401 8.841 41.483 1.00 23.01 H new ATOM 0 HD11 LEU A 57 26.080 8.944 41.978 1.00 24.60 H new ATOM 0 HD12 LEU A 57 26.774 7.840 42.877 1.00 24.60 H new ATOM 0 HD13 LEU A 57 26.424 9.257 43.493 1.00 24.60 H new ATOM 0 HD21 LEU A 57 27.323 10.944 41.274 1.00 23.85 H new ATOM 0 HD22 LEU A 57 27.683 11.270 42.781 1.00 23.85 H new ATOM 0 HD23 LEU A 57 28.834 11.153 41.699 1.00 23.85 H new ATOM 494 N THR A 58 29.863 6.188 41.665 1.00 22.38 N ATOM 495 CA THR A 58 30.553 5.699 40.486 1.00 23.21 C ATOM 496 C THR A 58 30.500 6.653 39.288 1.00 23.17 C ATOM 497 O THR A 58 29.828 7.694 39.335 1.00 22.05 O ATOM 498 CB THR A 58 29.981 4.364 40.019 1.00 23.10 C ATOM 499 OG1 THR A 58 28.658 4.606 39.513 1.00 21.57 O ATOM 500 CG2 THR A 58 29.943 3.388 41.114 1.00 25.33 C ATOM 0 H THR A 58 29.124 5.785 41.843 1.00 22.38 H new ATOM 0 HA THR A 58 31.475 5.611 40.773 1.00 23.21 H new ATOM 0 HB THR A 58 30.547 3.990 39.326 1.00 23.10 H new ATOM 0 HG1 THR A 58 28.358 3.903 39.165 1.00 21.57 H new ATOM 0 HG21 THR A 58 29.576 2.551 40.789 1.00 25.33 H new ATOM 0 HG22 THR A 58 30.842 3.239 41.446 1.00 25.33 H new ATOM 0 HG23 THR A 58 29.386 3.728 41.832 1.00 25.33 H new ATOM 501 N ASP A 59 31.253 6.343 38.226 1.00 25.33 N ATOM 502 CA ASP A 59 31.188 7.141 37.008 1.00 24.23 C ATOM 503 C ASP A 59 29.760 7.186 36.473 1.00 22.75 C ATOM 504 O ASP A 59 29.295 8.243 36.090 1.00 24.65 O ATOM 505 CB ASP A 59 32.138 6.605 35.953 1.00 26.84 C ATOM 506 CG ASP A 59 33.604 6.810 36.321 1.00 31.97 C ATOM 507 OD1 ASP A 59 33.917 7.635 37.188 1.00 37.51 O ATOM 508 OD2 ASP A 59 34.448 6.152 35.693 1.00 38.54 O ATOM 0 H ASP A 59 31.801 5.681 38.195 1.00 25.33 H new ATOM 0 HA ASP A 59 31.463 8.045 37.226 1.00 24.23 H new ATOM 0 HB2 ASP A 59 31.970 5.658 35.823 1.00 26.84 H new ATOM 0 HB3 ASP A 59 31.957 7.044 35.107 1.00 26.84 H new ATOM 509 N ALA A 60 29.058 6.060 36.449 1.00 24.43 N ATOM 510 CA ALA A 60 27.639 6.049 35.989 1.00 23.85 C ATOM 511 C ALA A 60 26.748 6.844 36.935 1.00 23.18 C ATOM 512 O ALA A 60 25.794 7.526 36.484 1.00 25.89 O ATOM 513 CB ALA A 60 27.121 4.627 35.889 1.00 24.49 C ATOM 0 H ALA A 60 29.364 5.293 36.688 1.00 24.43 H new ATOM 0 HA ALA A 60 27.614 6.464 35.112 1.00 23.85 H new ATOM 0 HB1 ALA A 60 26.199 4.639 35.589 1.00 24.49 H new ATOM 0 HB2 ALA A 60 27.661 4.130 35.255 1.00 24.49 H new ATOM 0 HB3 ALA A 60 27.172 4.202 36.759 1.00 24.49 H new ATOM 514 N GLY A 61 27.031 6.783 38.232 1.00 20.65 N ATOM 515 CA GLY A 61 26.304 7.562 39.252 1.00 20.75 C ATOM 516 C GLY A 61 26.415 9.059 38.957 1.00 22.30 C ATOM 517 O GLY A 61 25.451 9.788 39.022 1.00 23.42 O ATOM 0 H GLY A 61 27.654 6.286 38.555 1.00 20.65 H new ATOM 0 HA2 GLY A 61 25.371 7.297 39.266 1.00 20.75 H new ATOM 0 HA3 GLY A 61 26.666 7.372 40.132 1.00 20.75 H new ATOM 518 N ALA A 62 27.624 9.525 38.632 1.00 20.84 N ATOM 519 CA ALA A 62 27.814 10.937 38.311 1.00 19.85 C ATOM 520 C ALA A 62 27.102 11.353 37.017 1.00 21.39 C ATOM 521 O ALA A 62 26.580 12.470 36.915 1.00 22.75 O ATOM 522 CB ALA A 62 29.318 11.214 38.240 1.00 20.84 C ATOM 0 H ALA A 62 28.337 9.045 38.593 1.00 20.84 H new ATOM 0 HA ALA A 62 27.409 11.474 39.010 1.00 19.85 H new ATOM 0 HB1 ALA A 62 29.465 12.149 38.027 1.00 20.84 H new ATOM 0 HB2 ALA A 62 29.726 11.009 39.096 1.00 20.84 H new ATOM 0 HB3 ALA A 62 29.717 10.659 37.552 1.00 20.84 H new ATOM 523 N LEU A 63 27.027 10.463 36.020 1.00 21.38 N ATOM 524 CA LEU A 63 26.396 10.730 34.775 1.00 20.35 C ATOM 525 C LEU A 63 24.885 10.837 35.046 1.00 21.65 C ATOM 526 O LEU A 63 24.240 11.781 34.599 1.00 24.30 O ATOM 527 CB LEU A 63 26.675 9.591 33.799 1.00 23.53 C ATOM 528 CG LEU A 63 26.052 9.687 32.405 1.00 25.80 C ATOM 529 CD1 LEU A 63 26.609 10.808 31.570 1.00 29.90 C ATOM 530 CD2 LEU A 63 26.169 8.331 31.683 1.00 27.65 C ATOM 0 H LEU A 63 27.358 9.671 36.074 1.00 21.38 H new ATOM 0 HA LEU A 63 26.733 11.551 34.383 1.00 20.35 H new ATOM 0 HB2 LEU A 63 27.636 9.517 33.693 1.00 23.53 H new ATOM 0 HB3 LEU A 63 26.370 8.766 34.207 1.00 23.53 H new ATOM 0 HG LEU A 63 25.115 9.904 32.528 1.00 25.80 H new ATOM 0 HD11 LEU A 63 26.174 10.813 30.703 1.00 29.90 H new ATOM 0 HD12 LEU A 63 26.450 11.654 32.016 1.00 29.90 H new ATOM 0 HD13 LEU A 63 27.563 10.680 31.452 1.00 29.90 H new ATOM 0 HD21 LEU A 63 25.772 8.399 30.800 1.00 27.65 H new ATOM 0 HD22 LEU A 63 27.104 8.089 31.599 1.00 27.65 H new ATOM 0 HD23 LEU A 63 25.704 7.651 32.195 1.00 27.65 H new ATOM 531 N LEU A 64 24.373 9.915 35.853 1.00 21.59 N ATOM 532 CA LEU A 64 22.935 9.938 36.216 1.00 21.93 C ATOM 533 C LEU A 64 22.612 11.234 36.961 1.00 23.29 C ATOM 534 O LEU A 64 21.599 11.906 36.661 1.00 24.29 O ATOM 535 CB LEU A 64 22.561 8.712 37.067 1.00 22.13 C ATOM 536 CG LEU A 64 21.064 8.611 37.461 1.00 22.26 C ATOM 537 CD1 LEU A 64 20.147 8.661 36.262 1.00 22.04 C ATOM 538 CD2 LEU A 64 20.855 7.344 38.248 1.00 22.52 C ATOM 0 H LEU A 64 24.823 9.271 36.203 1.00 21.59 H new ATOM 0 HA LEU A 64 22.408 9.902 35.402 1.00 21.93 H new ATOM 0 HB2 LEU A 64 22.807 7.911 36.579 1.00 22.13 H new ATOM 0 HB3 LEU A 64 23.094 8.725 37.878 1.00 22.13 H new ATOM 0 HG LEU A 64 20.837 9.381 38.005 1.00 22.26 H new ATOM 0 HD11 LEU A 64 19.225 8.595 36.556 1.00 22.04 H new ATOM 0 HD12 LEU A 64 20.276 9.499 35.790 1.00 22.04 H new ATOM 0 HD13 LEU A 64 20.350 7.922 35.668 1.00 22.04 H new ATOM 0 HD21 LEU A 64 19.921 7.270 38.500 1.00 22.52 H new ATOM 0 HD22 LEU A 64 21.104 6.580 37.704 1.00 22.52 H new ATOM 0 HD23 LEU A 64 21.405 7.365 39.047 1.00 22.52 H new ATOM 539 N ARG A 65 23.435 11.565 37.954 1.00 21.89 N ATOM 540 CA ARG A 65 23.245 12.798 38.733 1.00 23.58 C ATOM 541 C ARG A 65 23.126 13.991 37.824 1.00 26.03 C ATOM 542 O ARG A 65 22.179 14.771 37.931 1.00 26.18 O ATOM 543 CB ARG A 65 24.415 13.024 39.710 1.00 24.66 C ATOM 544 CG ARG A 65 24.353 14.357 40.508 1.00 23.96 C ATOM 545 CD ARG A 65 25.730 14.644 41.084 1.00 23.51 C ATOM 546 NE ARG A 65 26.636 14.863 40.000 1.00 21.58 N ATOM 547 CZ ARG A 65 27.937 14.600 39.999 1.00 23.59 C ATOM 548 NH1 ARG A 65 28.619 14.823 38.898 1.00 27.75 N ATOM 549 NH2 ARG A 65 28.525 14.024 41.027 1.00 25.09 N ATOM 0 H ARG A 65 24.111 11.092 38.196 1.00 21.89 H new ATOM 0 HA ARG A 65 22.424 12.695 39.240 1.00 23.58 H new ATOM 0 HB2 ARG A 65 24.441 12.286 40.339 1.00 24.66 H new ATOM 0 HB3 ARG A 65 25.246 13.000 39.210 1.00 24.66 H new ATOM 0 HG2 ARG A 65 24.073 15.083 39.929 1.00 23.96 H new ATOM 0 HG3 ARG A 65 23.697 14.293 41.220 1.00 23.96 H new ATOM 0 HD2 ARG A 65 25.699 15.423 41.661 1.00 23.51 H new ATOM 0 HD3 ARG A 65 26.030 13.900 41.629 1.00 23.51 H new ATOM 0 HE ARG A 65 26.306 15.197 39.279 1.00 21.58 H new ATOM 0 HH11 ARG A 65 28.221 15.132 38.201 1.00 27.75 H new ATOM 0 HH12 ARG A 65 29.463 14.660 38.875 1.00 27.75 H new ATOM 0 HH21 ARG A 65 28.064 13.809 41.721 1.00 25.09 H new ATOM 0 HH22 ARG A 65 29.369 13.863 41.005 1.00 25.09 H new ATOM 550 N ASP A 66 24.128 14.193 36.969 1.00 25.19 N ATOM 551 CA ASP A 66 24.106 15.365 36.091 1.00 24.44 C ATOM 552 C ASP A 66 22.982 15.337 35.058 1.00 26.94 C ATOM 553 O ASP A 66 22.431 16.356 34.705 1.00 27.27 O ATOM 554 CB ASP A 66 25.477 15.567 35.444 1.00 25.20 C ATOM 555 CG ASP A 66 26.548 15.950 36.437 1.00 26.54 C ATOM 556 OD1 ASP A 66 26.253 16.297 37.605 1.00 29.14 O ATOM 557 OD2 ASP A 66 27.733 15.928 36.031 1.00 30.17 O ATOM 0 H ASP A 66 24.812 13.680 36.881 1.00 25.19 H new ATOM 0 HA ASP A 66 23.910 16.133 36.650 1.00 24.44 H new ATOM 0 HB2 ASP A 66 25.739 14.750 34.992 1.00 25.20 H new ATOM 0 HB3 ASP A 66 25.410 16.257 34.766 1.00 25.20 H new ATOM 558 N ALA A 67 22.624 14.158 34.552 1.00 22.47 N ATOM 559 CA ALA A 67 21.568 14.070 33.544 1.00 26.16 C ATOM 560 C ALA A 67 20.230 14.441 34.131 1.00 29.08 C ATOM 561 O ALA A 67 19.403 15.041 33.456 1.00 33.24 O ATOM 562 CB ALA A 67 21.492 12.650 33.002 1.00 23.68 C ATOM 0 H ALA A 67 22.975 13.405 34.775 1.00 22.47 H new ATOM 0 HA ALA A 67 21.781 14.690 32.829 1.00 26.16 H new ATOM 0 HB1 ALA A 67 20.791 12.595 32.334 1.00 23.68 H new ATOM 0 HB2 ALA A 67 22.341 12.411 32.599 1.00 23.68 H new ATOM 0 HB3 ALA A 67 21.295 12.037 33.727 1.00 23.68 H new ATOM 563 N LEU A 68 20.038 14.099 35.397 1.00 27.22 N ATOM 564 CA LEU A 68 18.769 14.375 36.084 1.00 29.10 C ATOM 565 C LEU A 68 18.604 15.854 36.389 1.00 34.98 C ATOM 566 O LEU A 68 17.484 16.317 36.551 1.00 43.83 O ATOM 567 CB LEU A 68 18.607 13.545 37.348 1.00 27.60 C ATOM 568 CG LEU A 68 18.411 12.040 37.128 1.00 25.76 C ATOM 569 CD1 LEU A 68 18.556 11.269 38.417 1.00 27.47 C ATOM 570 CD2 LEU A 68 17.040 11.811 36.526 1.00 28.75 C ATOM 0 H LEU A 68 20.628 13.705 35.883 1.00 27.22 H new ATOM 0 HA LEU A 68 18.064 14.114 35.471 1.00 29.10 H new ATOM 0 HB2 LEU A 68 19.391 13.675 37.905 1.00 27.60 H new ATOM 0 HB3 LEU A 68 17.846 13.885 37.845 1.00 27.60 H new ATOM 0 HG LEU A 68 19.098 11.718 36.523 1.00 25.76 H new ATOM 0 HD11 LEU A 68 18.427 10.323 38.245 1.00 27.47 H new ATOM 0 HD12 LEU A 68 19.443 11.413 38.782 1.00 27.47 H new ATOM 0 HD13 LEU A 68 17.891 11.575 39.054 1.00 27.47 H new ATOM 0 HD21 LEU A 68 16.904 10.861 36.382 1.00 28.75 H new ATOM 0 HD22 LEU A 68 16.360 12.146 37.131 1.00 28.75 H new ATOM 0 HD23 LEU A 68 16.976 12.278 35.678 1.00 28.75 H new ATOM 571 N SER A 69 19.698 16.598 36.422 1.00 36.31 N ATOM 572 CA SER A 69 19.632 18.046 36.638 1.00 44.95 C ATOM 573 C SER A 69 19.686 18.865 35.326 1.00 50.92 C ATOM 574 O SER A 69 19.957 20.070 35.350 1.00 54.86 O ATOM 575 CB SER A 69 20.729 18.478 37.609 1.00 46.95 C ATOM 576 OG SER A 69 22.016 18.333 37.062 1.00 53.15 O ATOM 0 H SER A 69 20.494 16.288 36.322 1.00 36.31 H new ATOM 0 HA SER A 69 18.765 18.237 37.028 1.00 44.95 H new ATOM 0 HB2 SER A 69 20.589 19.405 37.860 1.00 46.95 H new ATOM 0 HB3 SER A 69 20.664 17.952 38.421 1.00 46.95 H new ATOM 0 HG SER A 69 21.996 17.762 36.446 1.00 53.15 H new ATOM 577 N THR A 70 19.395 18.204 34.202 1.00 55.81 N ATOM 578 CA THR A 70 19.372 18.809 32.868 1.00 57.85 C ATOM 579 C THR A 70 17.959 18.692 32.300 1.00 64.94 C ATOM 580 O THR A 70 17.123 19.578 32.487 1.00 71.27 O ATOM 581 CB THR A 70 20.340 18.076 31.917 1.00 53.97 C ATOM 582 OG1 THR A 70 21.657 18.090 32.471 1.00 50.61 O ATOM 583 CG2 THR A 70 20.366 18.722 30.535 1.00 54.21 C ATOM 0 H THR A 70 19.200 17.366 34.196 1.00 55.81 H new ATOM 0 HA THR A 70 19.643 19.737 32.943 1.00 57.85 H new ATOM 0 HB THR A 70 20.027 17.163 31.818 1.00 53.97 H new ATOM 0 HG1 THR A 70 21.706 17.526 33.091 1.00 50.61 H new ATOM 0 HG21 THR A 70 20.983 18.239 29.963 1.00 54.21 H new ATOM 0 HG22 THR A 70 19.477 18.694 30.148 1.00 54.21 H new ATOM 0 HG23 THR A 70 20.655 19.645 30.614 1.00 54.21 H new TER 584 THR A 70 HETATM 585 CL CL A 101 26.456 3.813 53.186 1.00 28.56 CL HETATM 586 O HOH A 201 22.936 19.300 43.586 1.00 28.75 O HETATM 587 O HOH A 202 12.178 -1.085 43.669 1.00 34.95 O HETATM 588 O HOH A 203 25.916 11.189 57.642 1.00 28.08 O HETATM 589 O HOH A 204 31.655 13.134 40.735 1.00 28.81 O HETATM 590 O HOH A 205 32.774 9.422 45.023 1.00 30.83 O HETATM 591 O HOH A 206 10.046 0.826 54.135 1.00 30.79 O HETATM 592 O HOH A 207 24.955 4.843 57.639 1.00 24.50 O HETATM 593 O HOH A 208 12.041 7.312 47.278 1.00 32.75 O HETATM 594 O HOH A 209 14.931 12.723 50.520 1.00 27.17 O HETATM 595 O HOH A 210 25.597 15.435 52.514 1.00 27.87 O HETATM 596 O HOH A 211 13.123 2.847 37.202 1.00 34.78 O HETATM 597 O HOH A 212 16.269 0.778 58.291 1.00 30.98 O HETATM 598 O HOH A 213 25.564 6.412 59.514 1.00 35.46 O HETATM 599 O HOH A 214 22.808 15.727 53.913 1.00 36.17 O HETATM 600 O HOH A 215 22.717 -3.611 43.945 1.00 29.88 O HETATM 601 O HOH A 216 21.284 16.272 40.261 1.00 32.70 O HETATM 602 O HOH A 217 33.334 4.180 38.583 1.00 35.77 O HETATM 603 O HOH A 218 30.086 3.200 36.713 1.00 35.55 O HETATM 604 O HOH A 219 21.527 0.208 30.459 1.00 38.13 O HETATM 605 O HOH A 220 24.054 10.535 59.544 1.00 33.54 O HETATM 606 O HOH A 221 28.367 6.300 53.980 1.00 36.06 O HETATM 607 O HOH A 222 12.504 -3.661 54.866 1.00 43.83 O HETATM 608 O HOH A 223 31.917 10.076 40.550 1.00 43.43 O HETATM 609 O HOH A 224 16.654 14.968 33.086 0.50 42.64 O HETATM 610 O HOH A 225 29.822 1.699 34.517 1.00 39.84 O HETATM 611 O HOH A 226 7.119 7.538 37.657 1.00 50.01 O HETATM 612 O HOH A 227 31.017 6.507 53.568 1.00 37.69 O HETATM 613 O HOH A 228 24.906 -3.359 38.162 1.00 42.96 O HETATM 614 O HOH A 229 28.996 18.035 40.475 1.00 44.14 O HETATM 615 O HOH A 230 12.642 8.659 59.618 1.00 49.00 O HETATM 616 O HOH A 231 39.354 3.257 55.534 1.00 66.19 O HETATM 617 O HOH A 232 10.114 6.744 48.734 1.00 44.18 O HETATM 618 O HOH A 233 33.781 3.882 42.196 1.00 43.08 O HETATM 619 O HOH A 234 17.737 4.792 58.888 1.00 37.45 O HETATM 620 O HOH A 235 40.329 -1.215 52.830 1.00 60.57 O HETATM 621 O HOH A 236 14.842 0.933 37.139 1.00 41.10 O HETATM 622 O HOH A 237 11.944 -0.703 48.354 1.00 44.91 O HETATM 623 O HOH A 238 14.808 4.829 58.498 1.00 49.05 O HETATM 624 O HOH A 239 35.028 -0.090 44.836 1.00 50.55 O HETATM 625 O AHOH A 240 34.117 6.572 42.173 0.50 31.80 O HETATM 626 O BHOH A 240 33.727 8.344 42.019 0.50 32.53 O HETATM 627 O HOH A 241 29.650 9.270 53.468 1.00 44.18 O HETATM 628 O HOH A 242 32.039 1.673 37.945 1.00 49.05 O HETATM 629 O HOH A 243 34.932 -2.450 48.289 1.00 45.99 O HETATM 630 O HOH A 244 13.579 2.082 33.993 1.00 47.23 O HETATM 631 O HOH A 245 15.930 -6.832 47.837 1.00 46.10 O HETATM 632 O HOH A 246 27.769 18.522 38.215 1.00 44.27 O HETATM 633 O HOH A 247 15.271 -4.215 43.649 1.00 55.43 O HETATM 634 O HOH A 248 9.571 8.431 50.962 1.00 40.92 O HETATM 635 O HOH A 249 38.541 -1.153 48.499 1.00 57.70 O HETATM 636 O HOH A 250 33.072 10.203 37.700 1.00 52.59 O HETATM 637 O HOH A 251 22.327 18.825 40.072 1.00 44.74 O HETATM 638 O HOH A 252 35.263 -1.297 51.697 1.00 57.99 O HETATM 639 O HOH A 253 22.016 7.246 59.863 1.00 49.54 O HETATM 640 O HOH A 254 17.739 12.440 58.256 1.00 46.43 O HETATM 641 O HOH A 255 15.590 14.222 57.819 1.00 59.53 O HETATM 642 O AHOH A 256 16.765 -0.488 30.841 0.50 36.57 O HETATM 643 O BHOH A 256 16.613 -2.277 30.619 0.50 44.10 O HETATM 644 O AHOH A 257 27.558 -2.638 31.949 0.50 35.75 O HETATM 645 O BHOH A 257 28.689 -1.403 31.272 0.50 32.74 O HETATM 646 O HOH A 258 40.651 4.657 48.912 1.00 39.71 O HETATM 647 O HOH A 259 24.629 18.615 38.249 1.00 47.35 O HETATM 648 O HOH A 260 8.213 9.936 44.367 1.00 52.13 O HETATM 649 O HOH A 261 29.315 1.419 55.992 1.00 55.47 O HETATM 650 O HOH A 262 27.515 5.377 57.387 1.00 52.83 O HETATM 651 O HOH A 263 12.367 5.133 31.517 1.00 58.84 O HETATM 652 O HOH A 264 12.944 14.114 56.375 1.00 53.77 O CONECT 1 2 CONECT 2 1 3 5 CONECT 3 2 4 9 CONECT 4 3 CONECT 5 2 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 CONECT 9 3 CONECT 98 103 104 CONECT 103 98 105 CONECT 104 98 106 CONECT 105 103 107 119 CONECT 106 104 108 120 CONECT 107 105 109 CONECT 108 106 110 CONECT 109 107 111 CONECT 110 108 112 CONECT 111 109 113 CONECT 112 110 114 CONECT 113 111 115 CONECT 114 112 116 CONECT 115 113 117 CONECT 116 114 118 CONECT 117 115 CONECT 118 116 CONECT 119 105 121 123 CONECT 120 106 122 123 CONECT 121 119 CONECT 122 120 CONECT 123 119 120 CONECT 136 141 CONECT 141 136 142 CONECT 142 141 143 145 CONECT 143 142 144 149 CONECT 144 143 CONECT 145 142 146 CONECT 146 145 147 CONECT 147 146 148 CONECT 148 147 CONECT 149 143 END