USER MOD reduce.3.24.130724 H: found=0, std=0, add=616, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER TRANSCRIPTION 14-JUL-03 1PZW TITLE CRYSTAL STRUCTURE OF THE ZINC FINGER ASSOCIATED DOMAIN OF THE TITLE 2 DROSOPHILA TRANSCRIPTION FACTOR GRAUZONE COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSCRIPTION FACTOR GRAUZONE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: ZINC FINGER ASSOCIATED DOMAIN (ZAD); COMPND 5 SYNONYM: ZINC FINGER ASSOCIATED DOMAIN OF DROSOPHILA GRAUZONE; COMPND 6 GRAUZONE CG33133-PA; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER; SOURCE 3 ORGANISM_COMMON: FRUIT FLY; SOURCE 4 ORGANISM_TAXID: 7227; SOURCE 5 GENE: GRAUZONE; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: PGEX KEYWDS DIMERIZATION, TRANSCRIPTION REGULATION, TREBLE-CLEF ZINC FINGER, ZAD, KEYWDS 2 TRANSCRIPTION EXPDTA X-RAY DIFFRACTION AUTHOR R.JAUCH,G.P.BOURENKOV,H.-R.CHUNG,H.URLAUB,U.REIDT,H.JAECKLE,M.C.WAHL REVDAT 5 13-JUL-11 1PZW 1 VERSN REVDAT 4 24-FEB-09 1PZW 1 VERSN REVDAT 3 16-MAR-04 1PZW 1 JRNL REVDAT 2 09-MAR-04 1PZW 1 JRNL REVDAT 1 04-NOV-03 1PZW 0 JRNL AUTH R.JAUCH,G.P.BOURENKOV,H.-R.CHUNG,H.URLAUB,U.REIDT,M.C.WAHL JRNL TITL THE ZINC FINGER-ASSOCIATED DOMAIN OF THE DROSOPHILA JRNL TITL 2 TRANSCRIPTION FACTOR GRAUZONE IS A NOVEL ZINC-COORDINATING JRNL TITL 3 PROTEIN-PROTEIN INTERACTION MODULE JRNL REF STRUCTURE V. 11 1393 2003 JRNL REFN ISSN 0969-2126 JRNL PMID 14604529 JRNL DOI 10.1016/J.STR.2003.09.015 REMARK 2 REMARK 2 RESOLUTION. 2.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.1 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : NULL REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 15.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.3 REMARK 3 NUMBER OF REFLECTIONS : 6590 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) : 0.242 REMARK 3 R VALUE (WORKING SET) : 0.241 REMARK 3 FREE R VALUE : 0.267 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.700 REMARK 3 FREE R VALUE TEST SET COUNT : 322 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) : 2.00 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.05 REMARK 3 REFLECTION IN BIN (WORKING SET) : 475 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : 0.2960 REMARK 3 BIN FREE R VALUE SET COUNT : 24 REMARK 3 BIN FREE R VALUE : 0.3370 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 642 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 1 REMARK 3 SOLVENT ATOMS : 56 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : 52.60 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 45.88 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.19000 REMARK 3 B22 (A**2) : 0.19000 REMARK 3 B33 (A**2) : -0.38000 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): 0.213 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.179 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.147 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.404 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.942 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.931 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 657 ; 0.009 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): 575 ; 0.002 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 891 ; 1.206 ; 1.913 REMARK 3 BOND ANGLES OTHERS (DEGREES): 1336 ; 0.834 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 79 ; 6.175 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 101 ; 0.066 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 736 ; 0.005 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 137 ; 0.002 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 183 ; 0.213 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 687 ; 0.234 ; 0.200 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): 374 ; 0.085 ; 0.200 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 35 ; 0.219 ; 0.200 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): 22 ; 0.197 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): 54 ; 0.196 ; 0.200 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 9 ; 0.135 ; 0.200 REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 398 ; 1.979 ; 3.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 647 ; 3.556 ; 4.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 259 ; 3.259 ; 6.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 244 ; 5.211 ; 9.000 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 2 A 19 REMARK 3 RESIDUE RANGE : A 51 A 54 REMARK 3 ORIGIN FOR THE GROUP (A): 3.2472 9.4618 23.9361 REMARK 3 T TENSOR REMARK 3 T11: 0.2013 T22: 0.5604 REMARK 3 T33: 0.1635 T12: 0.0210 REMARK 3 T13: -0.0969 T23: -0.0297 REMARK 3 L TENSOR REMARK 3 L11: 12.3953 L22: 2.3774 REMARK 3 L33: 4.1539 L12: -4.7373 REMARK 3 L13: -1.1772 L23: 0.1582 REMARK 3 S TENSOR REMARK 3 S11: 0.6655 S12: 1.8736 S13: -0.2347 REMARK 3 S21: -0.4912 S22: -0.5838 S23: 0.0981 REMARK 3 S31: 0.1901 S32: -0.8568 S33: -0.0817 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 20 A 50 REMARK 3 ORIGIN FOR THE GROUP (A): 7.4820 19.7916 28.8642 REMARK 3 T TENSOR REMARK 3 T11: 0.3183 T22: 0.2822 REMARK 3 T33: 0.3075 T12: -0.1259 REMARK 3 T13: -0.0615 T23: 0.2757 REMARK 3 L TENSOR REMARK 3 L11: 7.5350 L22: 2.5869 REMARK 3 L33: 0.2471 L12: -1.4051 REMARK 3 L13: -2.0540 L23: 2.4249 REMARK 3 S TENSOR REMARK 3 S11: 0.3303 S12: 0.7420 S13: 0.9393 REMARK 3 S21: -0.0521 S22: -0.0486 S23: -0.4699 REMARK 3 S31: -0.7279 S32: -0.2170 S33: -0.2817 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 55 A 81 REMARK 3 ORIGIN FOR THE GROUP (A): 5.1797 13.8504 47.6017 REMARK 3 T TENSOR REMARK 3 T11: 0.2352 T22: 0.1735 REMARK 3 T33: 0.2712 T12: -0.0526 REMARK 3 T13: -0.0604 T23: 0.0324 REMARK 3 L TENSOR REMARK 3 L11: 1.9247 L22: 2.8768 REMARK 3 L33: 11.8772 L12: 0.2389 REMARK 3 L13: 1.2887 L23: 4.8859 REMARK 3 S TENSOR REMARK 3 S11: -0.0731 S12: -0.0882 S13: 0.0515 REMARK 3 S21: 0.2484 S22: 0.0904 S23: 0.3987 REMARK 3 S31: 0.2513 S32: -0.5240 S33: -0.0174 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 100 A 100 REMARK 3 ORIGIN FOR THE GROUP (A): 5.7131 6.8481 27.2863 REMARK 3 T TENSOR REMARK 3 T11: 0.1853 T22: 0.2788 REMARK 3 T33: 0.2410 T12: -0.0755 REMARK 3 T13: -0.1039 T23: -0.0568 REMARK 3 L TENSOR REMARK 3 L11: 0.0000 L22: 0.0000 REMARK 3 L33: 0.0000 L12: 0.0000 REMARK 3 L13: 0.0000 L23: 0.0000 REMARK 3 S TENSOR REMARK 3 S11: 0.0000 S12: 0.0000 S13: 0.0000 REMARK 3 S21: 0.0000 S22: 0.0000 S23: 0.0000 REMARK 3 S31: 0.0000 S32: 0.0000 S33: 0.0000 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 : 1.40 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. FOR REFINEMENT USED ALSO CNS 1.0 REMARK 4 REMARK 4 1PZW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JUL-03. REMARK 100 THE RCSB ID CODE IS RCSB019740. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-FEB-03 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : MPG/DESY, HAMBURG REMARK 200 BEAMLINE : BW6 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0500, 1.2828 REMARK 200 MONOCHROMATOR : DOUBLE SI(111) CRYSTAL REMARK 200 MONOCHROMATOR REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 6907 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.950 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.0 REMARK 200 DATA REDUNDANCY : 4.600 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.04200 REMARK 200 FOR THE DATA SET : 36.7000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.00 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.7 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.44700 REMARK 200 FOR SHELL : 6.300 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: MAD REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: MLPHARE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 50.10 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.48 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 4000, AMMONIUM ACETATE, SODIUM REMARK 280 CITRATE, PH 5.6, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 295K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 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+1/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+3/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+1/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+3/4 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 41.06150 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 24.33000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 24.33000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 20.53075 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 24.33000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 24.33000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 61.59225 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 24.33000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 24.33000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 20.53075 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 24.33000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 24.33000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 61.59225 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 41.06150 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 300 REMARK: THE BIOLOGICAL UNIT IS A DIMER, THE DIMER IS GENERATED BY REMARK 300 THE TWOFOLD AXIS: Y, X, -Z 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,PQS REMARK 350 TOTAL BURIED SURFACE AREA: 2060 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 10200 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 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 0.00000 REMARK 350 BIOMT2 2 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 82.12300 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 ALA A 14 -16.88 161.05 REMARK 500 VAL A 23 118.88 40.79 REMARK 500 SER A 25 -129.58 -86.00 REMARK 500 GLU A 27 116.76 65.26 REMARK 500 LYS A 29 -52.27 74.14 REMARK 500 ASN A 45 -91.24 -64.82 REMARK 500 ASP A 46 109.87 58.86 REMARK 500 SER A 49 155.94 175.65 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 TYR A 77 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 100 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 53 SG REMARK 620 2 CYS A 7 SG 115.0 REMARK 620 3 CYS A 56 SG 106.5 108.0 REMARK 620 4 CYS A 4 SG 110.5 102.3 114.8 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 100 DBREF 1PZW A 2 81 UNP Q9U405 GRAU_DROME 2 81 SEQRES 1 A 80 ASP ILE CYS ARG LEU CYS LEU ARG GLY VAL SER GLY ALA SEQRES 2 A 80 GLN MET CYS LEU GLN ILE PHE ASP VAL ASP SER GLY GLU SEQRES 3 A 80 SER LYS VAL ALA GLU VAL LEU ARG GLN HIS PHE TRP PHE SEQRES 4 A 80 GLU VAL LEU PRO ASN ASP GLU ILE SER LYS VAL ILE CYS SEQRES 5 A 80 ASN VAL CYS TRP THR GLN VAL SER GLU PHE HIS GLN PHE SEQRES 6 A 80 TYR VAL SER ILE GLN GLU ALA GLN VAL ILE TYR ALA THR SEQRES 7 A 80 THR SER HET ZN A 100 1 HETNAM ZN ZINC ION FORMUL 2 ZN ZN 2+ FORMUL 3 HOH *56(H2 O) HELIX 1 1 LYS A 29 PHE A 38 1 10 HELIX 2 2 ASN A 54 THR A 80 1 27 SHEET 1 A 2 CYS A 17 GLN A 19 0 SHEET 2 A 2 VAL A 51 CYS A 53 -1 O ILE A 52 N LEU A 18 LINK ZN ZN A 100 SG CYS A 53 1555 1555 2.44 LINK ZN ZN A 100 SG CYS A 7 1555 1555 2.31 LINK ZN ZN A 100 SG CYS A 56 1555 1555 2.24 LINK ZN ZN A 100 SG CYS A 4 1555 1555 2.16 SITE *** AC1 4 CYS A 4 CYS A 7 CYS A 53 CYS A 56 CRYST1 48.660 48.660 82.123 90.00 90.00 90.00 P 41 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 0.020551 0.000000 0.000000 0.00000 SCALE2 0.000000 0.020551 0.000000 0.00000 SCALE3 0.000000 0.000000 0.012177 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 Set 1.1: A 36 GLN :FLIP amide:sc= -0.287 F(o=0.44,f=1) USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.705 K(o=1,f=-9.7!) USER MOD Set 1.3: A 64 HIS : no HD1:sc= 0.61 K(o=1,f=-10!) USER MOD Set 2.1: A 12 SER OG : rot -160:sc= 0 USER MOD Set 2.2: A 16 MET CE :methyl -157:sc= 0 (180deg=-0.16) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 CYS SG : rot -120:sc= -0.478 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.106 F(o=-0.65,f=-0.11) USER MOD Single : A 25 SER OG : rot 150:sc= -0.107 USER MOD Single : A 28 SER OG : rot 113:sc= 0.86 USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.213) USER MOD Single : A 45 ASN : amide:sc= -1.15 K(o=-1.1,f=-2.6!) USER MOD Single : A 49 SER OG : rot 139:sc= 1.09 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0105 X(o=-0.01,f=-0.009) USER MOD Single : A 61 SER OG : rot -77:sc= 0.803 USER MOD Single : A 65 GLN : amide:sc= -0.0175 X(o=-0.017,f=-0.38) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot -53:sc= 0.816 USER MOD Single : A 71 GLN : amide:sc=-0.00208 X(o=-0.0021,f=-0.14) USER MOD Single : A 74 GLN : amide:sc=-0.00106 K(o=-0.0011,f=-0.6) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot -89:sc= 1.34 USER MOD Single : A 80 THR OG1 : rot 85:sc= 0.511 USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 4.127 9.804 15.493 1.00 60.05 N ATOM 2 CA ASP A 2 4.430 10.543 16.755 1.00 59.95 C ATOM 3 C ASP A 2 5.059 9.598 17.779 1.00 56.76 C ATOM 4 O ASP A 2 5.001 8.379 17.634 1.00 56.57 O ATOM 5 CB ASP A 2 3.158 11.194 17.327 1.00 61.69 C ATOM 6 CG ASP A 2 3.397 12.615 17.849 1.00 66.39 C ATOM 7 OD1 ASP A 2 2.414 13.394 17.912 1.00 69.89 O ATOM 8 OD2 ASP A 2 4.522 13.041 18.219 1.00 71.87 O ATOM 0 HA ASP A 2 5.063 11.250 16.554 1.00 59.95 H new ATOM 0 HB2 ASP A 2 2.475 11.218 16.639 1.00 61.69 H new ATOM 0 HB3 ASP A 2 2.815 10.643 18.048 1.00 61.69 H new ATOM 9 N ILE A 3 5.658 10.168 18.815 1.00 52.94 N ATOM 10 CA ILE A 3 6.392 9.378 19.801 1.00 50.35 C ATOM 11 C ILE A 3 6.229 9.977 21.199 1.00 46.02 C ATOM 12 O ILE A 3 6.093 11.194 21.341 1.00 45.03 O ATOM 13 CB ILE A 3 7.887 9.266 19.337 1.00 50.48 C ATOM 14 CG1 ILE A 3 8.412 7.854 19.556 1.00 52.49 C ATOM 15 CG2 ILE A 3 8.797 10.289 20.016 1.00 52.35 C ATOM 16 CD1 ILE A 3 7.972 6.873 18.495 1.00 53.33 C ATOM 0 H ILE A 3 5.653 11.014 18.968 1.00 52.94 H new ATOM 0 HA ILE A 3 6.033 8.479 19.860 1.00 50.35 H new ATOM 0 HB ILE A 3 7.900 9.467 18.388 1.00 50.48 H new ATOM 0 HG12 ILE A 3 9.381 7.878 19.581 1.00 52.49 H new ATOM 0 HG13 ILE A 3 8.113 7.537 20.423 1.00 52.49 H new ATOM 0 HG21 ILE A 3 9.706 10.177 19.695 1.00 52.35 H new ATOM 0 HG22 ILE A 3 8.489 11.185 19.808 1.00 52.35 H new ATOM 0 HG23 ILE A 3 8.775 10.155 20.976 1.00 52.35 H new ATOM 0 HD11 ILE A 3 8.338 5.997 18.692 1.00 53.33 H new ATOM 0 HD12 ILE A 3 7.003 6.823 18.482 1.00 53.33 H new ATOM 0 HD13 ILE A 3 8.291 7.169 17.628 1.00 53.33 H new ATOM 17 N CYS A 4 6.197 9.129 22.223 1.00 42.18 N ATOM 18 CA CYS A 4 6.133 9.608 23.604 1.00 39.45 C ATOM 19 C CYS A 4 7.472 10.289 23.940 1.00 39.86 C ATOM 20 O CYS A 4 8.541 9.716 23.744 1.00 39.17 O ATOM 21 CB CYS A 4 5.819 8.449 24.571 1.00 39.90 C ATOM 22 SG CYS A 4 5.905 8.787 26.359 1.00 31.86 S ATOM 0 H CYS A 4 6.211 8.273 22.141 1.00 42.18 H new ATOM 0 HA CYS A 4 5.415 10.252 23.704 1.00 39.45 H new ATOM 0 HB2 CYS A 4 4.926 8.128 24.371 1.00 39.90 H new ATOM 0 HB3 CYS A 4 6.432 7.723 24.375 1.00 39.90 H new ATOM 23 N ARG A 5 7.412 11.531 24.403 1.00 39.50 N ATOM 24 CA ARG A 5 8.604 12.275 24.799 1.00 39.00 C ATOM 25 C ARG A 5 9.466 11.553 25.855 1.00 38.16 C ATOM 26 O ARG A 5 10.684 11.700 25.861 1.00 38.85 O ATOM 27 CB ARG A 5 8.208 13.662 25.318 1.00 39.03 C ATOM 28 CG ARG A 5 9.389 14.540 25.765 1.00 40.88 C ATOM 29 CD ARG A 5 10.255 15.051 24.624 1.00 43.49 C ATOM 30 NE ARG A 5 11.434 15.773 25.103 1.00 46.29 N ATOM 31 CZ ARG A 5 12.573 15.193 25.483 1.00 47.52 C ATOM 32 NH1 ARG A 5 13.585 15.942 25.895 1.00 48.38 N ATOM 33 NH2 ARG A 5 12.705 13.877 25.466 1.00 45.55 N ATOM 0 H ARG A 5 6.678 11.969 24.497 1.00 39.50 H new ATOM 0 HA ARG A 5 9.151 12.352 24.002 1.00 39.00 H new ATOM 0 HB2 ARG A 5 7.720 14.128 24.621 1.00 39.03 H new ATOM 0 HB3 ARG A 5 7.600 13.553 26.066 1.00 39.03 H new ATOM 0 HG2 ARG A 5 9.045 15.299 26.261 1.00 40.88 H new ATOM 0 HG3 ARG A 5 9.944 14.031 26.376 1.00 40.88 H new ATOM 0 HD2 ARG A 5 10.537 14.303 24.075 1.00 43.49 H new ATOM 0 HD3 ARG A 5 9.728 15.636 24.057 1.00 43.49 H new ATOM 0 HE ARG A 5 11.389 16.631 25.142 1.00 46.29 H new ATOM 0 HH11 ARG A 5 13.506 16.798 25.916 1.00 48.38 H new ATOM 0 HH12 ARG A 5 14.321 15.572 26.141 1.00 48.38 H new ATOM 0 HH21 ARG A 5 12.051 13.383 25.207 1.00 45.55 H new ATOM 0 HH22 ARG A 5 13.445 13.516 25.714 1.00 45.55 H new ATOM 34 N LEU A 6 8.835 10.777 26.733 1.00 37.56 N ATOM 35 CA LEU A 6 9.549 10.073 27.788 1.00 36.87 C ATOM 36 C LEU A 6 10.120 8.741 27.330 1.00 37.32 C ATOM 37 O LEU A 6 11.337 8.574 27.347 1.00 34.58 O ATOM 38 CB LEU A 6 8.660 9.886 29.022 1.00 35.21 C ATOM 39 CG LEU A 6 8.989 10.808 30.176 1.00 36.58 C ATOM 40 CD1 LEU A 6 8.778 12.246 29.755 1.00 40.92 C ATOM 41 CD2 LEU A 6 8.116 10.445 31.371 1.00 35.17 C ATOM 0 H LEU A 6 7.985 10.646 26.732 1.00 37.56 H new ATOM 0 HA LEU A 6 10.304 10.632 28.028 1.00 36.87 H new ATOM 0 HB2 LEU A 6 7.735 10.025 28.765 1.00 35.21 H new ATOM 0 HB3 LEU A 6 8.735 8.968 29.325 1.00 35.21 H new ATOM 0 HG LEU A 6 9.919 10.705 30.433 1.00 36.58 H new ATOM 0 HD11 LEU A 6 8.989 12.835 30.496 1.00 40.92 H new ATOM 0 HD12 LEU A 6 9.356 12.452 29.004 1.00 40.92 H new ATOM 0 HD13 LEU A 6 7.853 12.375 29.494 1.00 40.92 H new ATOM 0 HD21 LEU A 6 8.323 11.033 32.114 1.00 35.17 H new ATOM 0 HD22 LEU A 6 7.181 10.544 31.131 1.00 35.17 H new ATOM 0 HD23 LEU A 6 8.287 9.526 31.630 1.00 35.17 H new ATOM 42 N CYS A 7 9.254 7.794 26.959 1.00 37.92 N ATOM 43 CA CYS A 7 9.682 6.418 26.634 1.00 39.16 C ATOM 44 C CYS A 7 10.098 6.247 25.174 1.00 42.35 C ATOM 45 O CYS A 7 10.714 5.240 24.808 1.00 39.52 O ATOM 46 CB CYS A 7 8.584 5.392 26.987 1.00 41.01 C ATOM 47 SG CYS A 7 7.048 5.513 26.037 1.00 40.02 S ATOM 0 H CYS A 7 8.407 7.925 26.888 1.00 37.92 H new ATOM 0 HA CYS A 7 10.466 6.251 27.180 1.00 39.16 H new ATOM 0 HB2 CYS A 7 8.948 4.501 26.867 1.00 41.01 H new ATOM 0 HB3 CYS A 7 8.369 5.486 27.928 1.00 41.01 H new ATOM 48 N LEU A 8 9.749 7.242 24.360 1.00 43.99 N ATOM 49 CA LEU A 8 10.093 7.294 22.939 1.00 47.28 C ATOM 50 C LEU A 8 9.528 6.122 22.134 1.00 49.95 C ATOM 51 O LEU A 8 10.025 5.809 21.053 1.00 50.23 O ATOM 52 CB LEU A 8 11.607 7.422 22.759 1.00 45.89 C ATOM 53 CG LEU A 8 12.230 8.608 23.505 1.00 46.45 C ATOM 54 CD1 LEU A 8 13.733 8.470 23.537 1.00 47.98 C ATOM 55 CD2 LEU A 8 11.843 9.928 22.894 1.00 46.08 C ATOM 0 H LEU A 8 9.294 7.922 24.625 1.00 43.99 H new ATOM 0 HA LEU A 8 9.668 8.087 22.577 1.00 47.28 H new ATOM 0 HB2 LEU A 8 12.029 6.603 23.063 1.00 45.89 H new ATOM 0 HB3 LEU A 8 11.804 7.508 21.813 1.00 45.89 H new ATOM 0 HG LEU A 8 11.884 8.595 24.411 1.00 46.45 H new ATOM 0 HD11 LEU A 8 14.117 9.224 24.011 1.00 47.98 H new ATOM 0 HD12 LEU A 8 13.973 7.647 23.991 1.00 47.98 H new ATOM 0 HD13 LEU A 8 14.076 8.450 22.630 1.00 47.98 H new ATOM 0 HD21 LEU A 8 12.256 10.650 23.394 1.00 46.08 H new ATOM 0 HD22 LEU A 8 12.144 9.959 21.973 1.00 46.08 H new ATOM 0 HD23 LEU A 8 10.878 10.027 22.922 1.00 46.08 H new ATOM 56 N ARG A 9 8.473 5.504 22.662 1.00 53.95 N ATOM 57 CA ARG A 9 7.827 4.372 22.022 1.00 57.13 C ATOM 58 C ARG A 9 6.747 4.917 21.109 1.00 59.85 C ATOM 59 O ARG A 9 6.343 6.070 21.249 1.00 58.67 O ATOM 60 CB ARG A 9 7.204 3.437 23.055 1.00 57.78 C ATOM 61 CG ARG A 9 8.154 2.410 23.665 1.00 60.08 C ATOM 62 CD ARG A 9 7.424 1.262 24.364 1.00 66.01 C ATOM 63 NE ARG A 9 6.412 0.653 23.485 1.00 71.08 N ATOM 64 CZ ARG A 9 5.218 0.175 23.866 1.00 73.60 C ATOM 65 NH1 ARG A 9 4.404 -0.341 22.954 1.00 73.09 N ATOM 66 NH2 ARG A 9 4.825 0.195 25.137 1.00 75.92 N ATOM 0 H ARG A 9 8.113 5.735 23.408 1.00 53.95 H new ATOM 0 HA ARG A 9 8.483 3.861 21.522 1.00 57.13 H new ATOM 0 HB2 ARG A 9 6.830 3.974 23.771 1.00 57.78 H new ATOM 0 HB3 ARG A 9 6.466 2.965 22.638 1.00 57.78 H new ATOM 0 HG2 ARG A 9 8.722 2.048 22.967 1.00 60.08 H new ATOM 0 HG3 ARG A 9 8.735 2.853 24.303 1.00 60.08 H new ATOM 0 HD2 ARG A 9 8.065 0.588 24.637 1.00 66.01 H new ATOM 0 HD3 ARG A 9 6.998 1.591 25.171 1.00 66.01 H new ATOM 0 HE ARG A 9 6.604 0.599 22.649 1.00 71.08 H new ATOM 0 HH11 ARG A 9 4.644 -0.366 22.129 1.00 73.09 H new ATOM 0 HH12 ARG A 9 3.636 -0.650 23.188 1.00 73.09 H new ATOM 0 HH21 ARG A 9 5.342 0.521 25.742 1.00 75.92 H new ATOM 0 HH22 ARG A 9 4.054 -0.118 25.354 1.00 75.92 H new ATOM 67 N GLY A 10 6.282 4.079 20.182 1.00 63.33 N ATOM 68 CA GLY A 10 5.299 4.478 19.192 1.00 65.73 C ATOM 69 C GLY A 10 3.971 4.921 19.774 1.00 68.43 C ATOM 70 O GLY A 10 3.373 4.209 20.577 1.00 67.38 O ATOM 0 H GLY A 10 6.533 3.259 20.114 1.00 63.33 H new ATOM 0 HA2 GLY A 10 5.666 5.203 18.662 1.00 65.73 H new ATOM 0 HA3 GLY A 10 5.144 3.735 18.588 1.00 65.73 H new ATOM 71 N VAL A 11 3.527 6.112 19.375 1.00 72.73 N ATOM 72 CA VAL A 11 2.187 6.608 19.700 1.00 76.73 C ATOM 73 C VAL A 11 1.178 6.048 18.687 1.00 79.37 C ATOM 74 O VAL A 11 1.293 6.264 17.474 1.00 78.68 O ATOM 75 CB VAL A 11 2.132 8.167 19.743 1.00 77.44 C ATOM 76 CG1 VAL A 11 0.691 8.694 19.579 1.00 78.14 C ATOM 77 CG2 VAL A 11 2.755 8.681 21.033 1.00 77.21 C ATOM 0 H VAL A 11 3.996 6.659 18.906 1.00 72.73 H new ATOM 0 HA VAL A 11 1.955 6.300 20.590 1.00 76.73 H new ATOM 0 HB VAL A 11 2.646 8.503 18.993 1.00 77.44 H new ATOM 0 HG11 VAL A 11 0.695 9.663 19.611 1.00 78.14 H new ATOM 0 HG12 VAL A 11 0.334 8.400 18.726 1.00 78.14 H new ATOM 0 HG13 VAL A 11 0.137 8.350 20.297 1.00 78.14 H new ATOM 0 HG21 VAL A 11 2.715 9.650 21.048 1.00 77.21 H new ATOM 0 HG22 VAL A 11 2.267 8.326 21.792 1.00 77.21 H new ATOM 0 HG23 VAL A 11 3.681 8.395 21.082 1.00 77.21 H new ATOM 78 N SER A 12 0.196 5.329 19.222 1.00 82.65 N ATOM 79 CA SER A 12 -0.825 4.649 18.435 1.00 85.39 C ATOM 80 C SER A 12 -1.620 5.632 17.576 1.00 86.73 C ATOM 81 O SER A 12 -1.729 5.463 16.359 1.00 86.95 O ATOM 82 CB SER A 12 -1.760 3.896 19.386 1.00 85.86 C ATOM 83 OG SER A 12 -1.064 2.870 20.076 1.00 87.33 O ATOM 0 H SER A 12 0.104 5.221 20.070 1.00 82.65 H new ATOM 0 HA SER A 12 -0.391 4.026 17.831 1.00 85.39 H new ATOM 0 HB2 SER A 12 -2.145 4.516 20.025 1.00 85.86 H new ATOM 0 HB3 SER A 12 -2.496 3.512 18.884 1.00 85.86 H new ATOM 0 HG SER A 12 -1.614 2.308 20.372 1.00 87.33 H new ATOM 84 N GLY A 13 -2.158 6.662 18.224 1.00 88.54 N ATOM 85 CA GLY A 13 -2.945 7.686 17.553 1.00 89.65 C ATOM 86 C GLY A 13 -2.778 9.039 18.220 1.00 90.39 C ATOM 87 O GLY A 13 -2.266 9.978 17.607 1.00 90.82 O ATOM 0 H GLY A 13 -2.075 6.785 19.071 1.00 88.54 H new ATOM 0 HA2 GLY A 13 -2.675 7.746 16.623 1.00 89.65 H new ATOM 0 HA3 GLY A 13 -3.881 7.433 17.561 1.00 89.65 H new ATOM 88 N ALA A 14 -3.203 9.115 19.482 1.00 90.79 N ATOM 89 CA ALA A 14 -3.143 10.335 20.307 1.00 90.86 C ATOM 90 C ALA A 14 -4.087 10.285 21.510 1.00 90.47 C ATOM 91 O ALA A 14 -3.947 11.080 22.440 1.00 90.74 O ATOM 92 CB ALA A 14 -3.435 11.580 19.491 1.00 91.08 C ATOM 0 H ALA A 14 -3.544 8.443 19.897 1.00 90.79 H new ATOM 0 HA ALA A 14 -2.233 10.377 20.640 1.00 90.86 H new ATOM 0 HB1 ALA A 14 -3.387 12.361 20.064 1.00 91.08 H new ATOM 0 HB2 ALA A 14 -2.781 11.661 18.779 1.00 91.08 H new ATOM 0 HB3 ALA A 14 -4.324 11.515 19.108 1.00 91.08 H new ATOM 93 N GLN A 15 -5.055 9.373 21.484 1.00 89.49 N ATOM 94 CA GLN A 15 -5.948 9.176 22.621 1.00 88.68 C ATOM 95 C GLN A 15 -5.444 8.137 23.617 1.00 86.16 C ATOM 96 O GLN A 15 -6.217 7.608 24.416 1.00 86.26 O ATOM 97 CB GLN A 15 -7.325 8.767 22.136 1.00 89.58 C ATOM 98 CG GLN A 15 -8.426 9.326 22.979 1.00 92.04 C ATOM 99 CD GLN A 15 -9.649 9.545 22.167 1.00 95.11 C ATOM 100 OE1 GLN A 15 -10.265 8.585 21.716 1.00 97.57 O ATOM 101 NE2 GLN A 15 -9.997 10.808 21.933 1.00 98.05 N ATOM 0 H GLN A 15 -5.211 8.856 20.814 1.00 89.49 H new ATOM 0 HA GLN A 15 -5.984 10.027 23.086 1.00 88.68 H new ATOM 0 HB2 GLN A 15 -7.442 9.064 21.220 1.00 89.58 H new ATOM 0 HB3 GLN A 15 -7.387 7.799 22.131 1.00 89.58 H new ATOM 0 HG2 GLN A 15 -8.621 8.718 23.709 1.00 92.04 H new ATOM 0 HG3 GLN A 15 -8.142 10.164 23.376 1.00 92.04 H new ATOM 0 HE21 GLN A 15 -9.536 11.451 22.270 1.00 98.05 H new ATOM 0 HE22 GLN A 15 -10.683 10.981 21.445 1.00 98.05 H new ATOM 102 N MET A 16 -4.160 7.812 23.533 1.00 83.00 N ATOM 103 CA MET A 16 -3.462 7.165 24.629 1.00 80.24 C ATOM 104 C MET A 16 -2.566 8.211 25.293 1.00 76.23 C ATOM 105 O MET A 16 -1.880 7.906 26.255 1.00 74.85 O ATOM 106 CB MET A 16 -2.628 5.988 24.111 1.00 81.05 C ATOM 107 CG MET A 16 -3.422 4.697 23.923 1.00 83.73 C ATOM 108 SD MET A 16 -2.506 3.224 24.460 1.00 88.16 S ATOM 109 CE MET A 16 -1.046 3.335 23.429 1.00 87.21 C ATOM 0 H MET A 16 -3.672 7.961 22.841 1.00 83.00 H new ATOM 0 HA MET A 16 -4.096 6.812 25.272 1.00 80.24 H new ATOM 0 HB2 MET A 16 -2.227 6.236 23.263 1.00 81.05 H new ATOM 0 HB3 MET A 16 -1.901 5.822 24.731 1.00 81.05 H new ATOM 0 HG2 MET A 16 -4.252 4.757 24.422 1.00 83.73 H new ATOM 0 HG3 MET A 16 -3.660 4.602 22.987 1.00 83.73 H new ATOM 0 HE1 MET A 16 -0.646 2.456 23.338 1.00 87.21 H new ATOM 0 HE2 MET A 16 -1.293 3.670 22.553 1.00 87.21 H new ATOM 0 HE3 MET A 16 -0.407 3.940 23.837 1.00 87.21 H new ATOM 110 N CYS A 17 -2.623 9.449 24.795 1.00 71.74 N ATOM 111 CA CYS A 17 -1.635 10.482 25.099 1.00 67.91 C ATOM 112 C CYS A 17 -2.227 11.781 25.619 1.00 64.31 C ATOM 113 O CYS A 17 -3.320 12.193 25.222 1.00 64.70 O ATOM 114 CB CYS A 17 -0.836 10.804 23.842 1.00 67.67 C ATOM 115 SG CYS A 17 0.175 9.427 23.299 1.00 67.86 S ATOM 0 H CYS A 17 -3.246 9.713 24.264 1.00 71.74 H new ATOM 0 HA CYS A 17 -1.081 10.114 25.805 1.00 67.91 H new ATOM 0 HB2 CYS A 17 -1.446 11.054 23.130 1.00 67.67 H new ATOM 0 HB3 CYS A 17 -0.268 11.572 24.011 1.00 67.67 H new ATOM 0 HG CYS A 17 1.329 9.755 23.295 1.00 67.86 H new ATOM 116 N LEU A 18 -1.476 12.420 26.509 1.00 59.23 N ATOM 117 CA LEU A 18 -1.731 13.780 26.941 1.00 56.14 C ATOM 118 C LEU A 18 -0.825 14.671 26.118 1.00 53.54 C ATOM 119 O LEU A 18 0.310 14.302 25.814 1.00 51.17 O ATOM 120 CB LEU A 18 -1.403 13.958 28.428 1.00 55.36 C ATOM 121 CG LEU A 18 -2.282 13.202 29.424 1.00 55.81 C ATOM 122 CD1 LEU A 18 -2.002 11.701 29.410 1.00 55.00 C ATOM 123 CD2 LEU A 18 -2.109 13.766 30.829 1.00 55.54 C ATOM 0 H LEU A 18 -0.789 12.063 26.885 1.00 59.23 H new ATOM 0 HA LEU A 18 -2.668 14.001 26.819 1.00 56.14 H new ATOM 0 HB2 LEU A 18 -0.483 13.685 28.569 1.00 55.36 H new ATOM 0 HB3 LEU A 18 -1.454 14.904 28.637 1.00 55.36 H new ATOM 0 HG LEU A 18 -3.203 13.327 29.148 1.00 55.81 H new ATOM 0 HD11 LEU A 18 -2.578 11.258 30.053 1.00 55.00 H new ATOM 0 HD12 LEU A 18 -2.176 11.347 28.524 1.00 55.00 H new ATOM 0 HD13 LEU A 18 -1.074 11.543 29.644 1.00 55.00 H new ATOM 0 HD21 LEU A 18 -2.673 13.275 31.447 1.00 55.54 H new ATOM 0 HD22 LEU A 18 -1.182 13.680 31.101 1.00 55.54 H new ATOM 0 HD23 LEU A 18 -2.362 14.702 30.835 1.00 55.54 H new ATOM 124 N GLN A 19 -1.326 15.840 25.742 1.00 52.69 N ATOM 125 CA GLN A 19 -0.478 16.859 25.140 1.00 52.24 C ATOM 126 C GLN A 19 0.259 17.524 26.287 1.00 51.03 C ATOM 127 O GLN A 19 -0.358 17.977 27.246 1.00 49.00 O ATOM 128 CB GLN A 19 -1.300 17.888 24.351 1.00 52.87 C ATOM 129 CG GLN A 19 -2.141 17.305 23.226 1.00 53.35 C ATOM 130 CD GLN A 19 -1.311 16.781 22.078 1.00 53.77 C ATOM 131 OE1 GLN A 19 -1.488 15.506 21.763 1.00 52.38 O flip ATOM 132 NE2 GLN A 19 -0.533 17.520 21.469 1.00 56.34 N flip ATOM 0 H GLN A 19 -2.152 16.063 25.826 1.00 52.69 H new ATOM 0 HA GLN A 19 0.136 16.462 24.503 1.00 52.24 H new ATOM 0 HB2 GLN A 19 -1.886 18.356 24.967 1.00 52.87 H new ATOM 0 HB3 GLN A 19 -0.696 18.548 23.977 1.00 52.87 H new ATOM 0 HG2 GLN A 19 -2.688 16.585 23.578 1.00 53.35 H new ATOM 0 HG3 GLN A 19 -2.747 17.987 22.896 1.00 53.35 H new ATOM 0 HE21 GLN A 19 -0.447 18.342 21.705 1.00 56.34 H new ATOM 0 HE22 GLN A 19 -0.077 17.213 20.808 1.00 56.34 H new ATOM 133 N ILE A 20 1.586 17.522 26.221 1.00 51.07 N ATOM 134 CA ILE A 20 2.390 18.219 27.218 1.00 51.49 C ATOM 135 C ILE A 20 2.107 19.705 27.062 1.00 54.37 C ATOM 136 O ILE A 20 1.857 20.404 28.032 1.00 54.41 O ATOM 137 CB ILE A 20 3.908 17.902 27.058 1.00 51.23 C ATOM 138 CG1 ILE A 20 4.164 16.397 27.255 1.00 49.93 C ATOM 139 CG2 ILE A 20 4.736 18.716 28.056 1.00 47.20 C ATOM 140 CD1 ILE A 20 5.535 15.918 26.813 1.00 49.46 C ATOM 0 H ILE A 20 2.040 17.124 25.608 1.00 51.07 H new ATOM 0 HA ILE A 20 2.153 17.922 28.110 1.00 51.49 H new ATOM 0 HB ILE A 20 4.179 18.149 26.160 1.00 51.23 H new ATOM 0 HG12 ILE A 20 4.048 16.183 28.194 1.00 49.93 H new ATOM 0 HG13 ILE A 20 3.489 15.901 26.766 1.00 49.93 H new ATOM 0 HG21 ILE A 20 5.676 18.507 27.943 1.00 47.20 H new ATOM 0 HG22 ILE A 20 4.594 19.663 27.898 1.00 47.20 H new ATOM 0 HG23 ILE A 20 4.462 18.495 28.960 1.00 47.20 H new ATOM 0 HD11 ILE A 20 5.611 14.964 26.972 1.00 49.46 H new ATOM 0 HD12 ILE A 20 5.652 16.099 25.867 1.00 49.46 H new ATOM 0 HD13 ILE A 20 6.219 16.385 27.318 1.00 49.46 H new ATOM 141 N PHE A 21 2.127 20.151 25.814 1.00 57.90 N ATOM 142 CA PHE A 21 1.793 21.517 25.430 1.00 61.34 C ATOM 143 C PHE A 21 0.636 21.507 24.420 1.00 65.60 C ATOM 144 O PHE A 21 0.449 20.534 23.690 1.00 66.15 O ATOM 145 CB PHE A 21 3.028 22.189 24.817 1.00 59.88 C ATOM 146 CG PHE A 21 4.178 22.344 25.783 1.00 57.44 C ATOM 147 CD1 PHE A 21 5.264 21.474 25.742 1.00 53.83 C ATOM 148 CD2 PHE A 21 4.169 23.355 26.739 1.00 54.93 C ATOM 149 CE1 PHE A 21 6.330 21.616 26.633 1.00 52.84 C ATOM 150 CE2 PHE A 21 5.223 23.498 27.638 1.00 53.82 C ATOM 151 CZ PHE A 21 6.306 22.627 27.585 1.00 52.22 C ATOM 0 H PHE A 21 2.342 19.653 25.146 1.00 57.90 H new ATOM 0 HA PHE A 21 1.515 22.016 26.214 1.00 61.34 H new ATOM 0 HB2 PHE A 21 3.325 21.668 24.055 1.00 59.88 H new ATOM 0 HB3 PHE A 21 2.777 23.064 24.482 1.00 59.88 H new ATOM 0 HD1 PHE A 21 5.280 20.789 25.113 1.00 53.83 H new ATOM 0 HD2 PHE A 21 3.450 23.943 26.778 1.00 54.93 H new ATOM 0 HE1 PHE A 21 7.055 21.035 26.589 1.00 52.84 H new ATOM 0 HE2 PHE A 21 5.203 24.176 28.274 1.00 53.82 H new ATOM 0 HZ PHE A 21 7.011 22.721 28.184 1.00 52.22 H new ATOM 152 N ASP A 22 -0.138 22.584 24.373 1.00 70.75 N ATOM 153 CA ASP A 22 -1.235 22.689 23.406 1.00 74.59 C ATOM 154 C ASP A 22 -1.346 24.114 22.880 1.00 77.38 C ATOM 155 O ASP A 22 -1.819 25.002 23.586 1.00 77.23 O ATOM 156 CB ASP A 22 -2.568 22.229 24.031 1.00 75.00 C ATOM 157 CG ASP A 22 -3.700 22.100 23.002 1.00 74.99 C ATOM 158 OD1 ASP A 22 -3.765 21.061 22.304 1.00 74.01 O ATOM 159 OD2 ASP A 22 -4.576 22.980 22.835 1.00 72.50 O ATOM 0 H ASP A 22 -0.049 23.266 24.889 1.00 70.75 H new ATOM 0 HA ASP A 22 -1.039 22.102 22.659 1.00 74.59 H new ATOM 0 HB2 ASP A 22 -2.436 21.373 24.468 1.00 75.00 H new ATOM 0 HB3 ASP A 22 -2.832 22.861 24.718 1.00 75.00 H new ATOM 160 N VAL A 23 -0.849 24.315 21.657 1.00 81.50 N ATOM 161 CA VAL A 23 -1.135 25.496 20.832 1.00 84.24 C ATOM 162 C VAL A 23 -1.160 26.834 21.588 1.00 86.03 C ATOM 163 O VAL A 23 -2.009 27.047 22.456 1.00 86.39 O ATOM 164 CB VAL A 23 -2.480 25.310 20.094 1.00 85.04 C ATOM 165 CG1 VAL A 23 -2.691 26.420 19.108 1.00 86.19 C ATOM 166 CG2 VAL A 23 -2.529 23.956 19.386 1.00 85.96 C ATOM 0 H VAL A 23 -0.322 23.754 21.273 1.00 81.50 H new ATOM 0 HA VAL A 23 -0.391 25.554 20.212 1.00 84.24 H new ATOM 0 HB VAL A 23 -3.193 25.336 20.751 1.00 85.04 H new ATOM 0 HG11 VAL A 23 -3.538 26.292 18.652 1.00 86.19 H new ATOM 0 HG12 VAL A 23 -2.701 27.270 19.575 1.00 86.19 H new ATOM 0 HG13 VAL A 23 -1.971 26.417 18.458 1.00 86.19 H new ATOM 0 HG21 VAL A 23 -3.380 23.860 18.930 1.00 85.96 H new ATOM 0 HG22 VAL A 23 -1.808 23.903 18.739 1.00 85.96 H new ATOM 0 HG23 VAL A 23 -2.430 23.245 20.039 1.00 85.96 H new ATOM 167 N ASP A 24 -0.268 27.753 21.211 1.00 88.17 N ATOM 168 CA ASP A 24 -0.014 28.960 22.004 1.00 89.51 C ATOM 169 C ASP A 24 0.236 28.483 23.428 1.00 89.65 C ATOM 170 O ASP A 24 -0.551 28.715 24.348 1.00 89.93 O ATOM 171 CB ASP A 24 -1.172 29.970 21.912 1.00 89.79 C ATOM 172 CG ASP A 24 -0.803 31.216 21.112 1.00 90.98 C ATOM 173 OD1 ASP A 24 -1.252 32.322 21.488 1.00 92.25 O ATOM 174 OD2 ASP A 24 -0.072 31.188 20.096 1.00 91.13 O ATOM 0 H ASP A 24 0.204 27.696 20.494 1.00 88.17 H new ATOM 0 HA ASP A 24 0.755 29.445 21.666 1.00 89.51 H new ATOM 0 HB2 ASP A 24 -1.939 29.541 21.501 1.00 89.79 H new ATOM 0 HB3 ASP A 24 -1.440 30.232 22.807 1.00 89.79 H new ATOM 175 N SER A 25 1.355 27.789 23.577 1.00 89.90 N ATOM 176 CA SER A 25 1.629 26.989 24.756 1.00 89.63 C ATOM 177 C SER A 25 2.260 27.845 25.857 1.00 88.72 C ATOM 178 O SER A 25 1.734 28.912 26.178 1.00 88.90 O ATOM 179 CB SER A 25 2.502 25.795 24.361 1.00 90.03 C ATOM 180 OG SER A 25 1.926 25.089 23.272 1.00 90.77 O ATOM 0 H SER A 25 1.982 27.770 22.989 1.00 89.90 H new ATOM 0 HA SER A 25 0.800 26.644 25.123 1.00 89.63 H new ATOM 0 HB2 SER A 25 3.389 26.103 24.119 1.00 90.03 H new ATOM 0 HB3 SER A 25 2.606 25.200 25.120 1.00 90.03 H new ATOM 0 HG SER A 25 2.535 24.738 22.812 1.00 90.77 H new ATOM 181 N GLY A 26 3.378 27.397 26.429 1.00 87.66 N ATOM 182 CA GLY A 26 3.926 28.014 27.623 1.00 86.17 C ATOM 183 C GLY A 26 3.014 27.697 28.793 1.00 84.40 C ATOM 184 O GLY A 26 1.795 27.852 28.693 1.00 84.01 O ATOM 0 H GLY A 26 3.834 26.730 26.133 1.00 87.66 H new ATOM 0 HA2 GLY A 26 4.821 27.681 27.794 1.00 86.17 H new ATOM 0 HA3 GLY A 26 3.999 28.974 27.503 1.00 86.17 H new ATOM 185 N GLU A 27 3.596 27.251 29.903 1.00 82.05 N ATOM 186 CA GLU A 27 2.823 26.856 31.078 1.00 80.39 C ATOM 187 C GLU A 27 1.974 25.628 30.739 1.00 77.04 C ATOM 188 O GLU A 27 1.097 25.688 29.875 1.00 77.16 O ATOM 189 CB GLU A 27 1.935 28.009 31.581 1.00 80.87 C ATOM 190 CG GLU A 27 2.613 29.375 31.620 1.00 82.54 C ATOM 191 CD GLU A 27 1.647 30.496 31.950 1.00 85.05 C ATOM 192 OE1 GLU A 27 1.093 30.489 33.070 1.00 86.97 O ATOM 193 OE2 GLU A 27 1.439 31.382 31.091 1.00 85.38 O ATOM 0 H GLU A 27 4.447 27.169 29.996 1.00 82.05 H new ATOM 0 HA GLU A 27 3.439 26.634 31.793 1.00 80.39 H new ATOM 0 HB2 GLU A 27 1.152 28.068 31.012 1.00 80.87 H new ATOM 0 HB3 GLU A 27 1.622 27.793 32.473 1.00 80.87 H new ATOM 0 HG2 GLU A 27 3.324 29.361 32.280 1.00 82.54 H new ATOM 0 HG3 GLU A 27 3.027 29.552 30.761 1.00 82.54 H new ATOM 194 N SER A 28 2.238 24.514 31.411 1.00 72.50 N ATOM 195 CA SER A 28 1.578 23.257 31.064 1.00 69.06 C ATOM 196 C SER A 28 1.017 22.458 32.245 1.00 65.71 C ATOM 197 O SER A 28 0.019 21.746 32.078 1.00 67.71 O ATOM 198 CB SER A 28 2.543 22.382 30.261 1.00 68.90 C ATOM 199 OG SER A 28 2.078 21.044 30.185 1.00 67.75 O ATOM 0 H SER A 28 2.792 24.462 32.067 1.00 72.50 H new ATOM 0 HA SER A 28 0.802 23.510 30.540 1.00 69.06 H new ATOM 0 HB2 SER A 28 2.644 22.744 29.367 1.00 68.90 H new ATOM 0 HB3 SER A 28 3.420 22.399 30.675 1.00 68.90 H new ATOM 0 HG SER A 28 1.869 20.864 29.391 1.00 67.75 H new ATOM 200 N LYS A 29 1.634 22.579 33.418 1.00 59.43 N ATOM 201 CA LYS A 29 1.379 21.693 34.567 1.00 55.74 C ATOM 202 C LYS A 29 2.011 20.333 34.342 1.00 50.02 C ATOM 203 O LYS A 29 2.742 19.862 35.192 1.00 48.69 O ATOM 204 CB LYS A 29 -0.108 21.540 34.914 1.00 56.61 C ATOM 205 CG LYS A 29 -0.831 22.865 35.149 1.00 60.80 C ATOM 206 CD LYS A 29 -2.022 22.699 36.105 1.00 62.69 C ATOM 207 CE LYS A 29 -2.466 24.030 36.702 1.00 63.22 C ATOM 208 NZ LYS A 29 -2.485 25.121 35.680 1.00 61.81 N ATOM 0 H LYS A 29 2.223 23.186 33.577 1.00 59.43 H new ATOM 0 HA LYS A 29 1.792 22.123 35.332 1.00 55.74 H new ATOM 0 HB2 LYS A 29 -0.551 21.064 34.195 1.00 56.61 H new ATOM 0 HB3 LYS A 29 -0.190 20.992 35.710 1.00 56.61 H new ATOM 0 HG2 LYS A 29 -0.209 23.513 35.515 1.00 60.80 H new ATOM 0 HG3 LYS A 29 -1.143 23.219 34.301 1.00 60.80 H new ATOM 0 HD2 LYS A 29 -2.764 22.296 35.628 1.00 62.69 H new ATOM 0 HD3 LYS A 29 -1.779 22.090 36.820 1.00 62.69 H new ATOM 0 HE2 LYS A 29 -3.351 23.932 37.087 1.00 63.22 H new ATOM 0 HE3 LYS A 29 -1.868 24.275 37.425 1.00 63.22 H new ATOM 0 HZ1 LYS A 29 -2.970 25.803 35.983 1.00 61.81 H new ATOM 0 HZ2 LYS A 29 -1.653 25.395 35.523 1.00 61.81 H new ATOM 0 HZ3 LYS A 29 -2.844 24.815 34.925 1.00 61.81 H new ATOM 209 N VAL A 30 1.729 19.698 33.201 1.00 45.10 N ATOM 210 CA VAL A 30 2.390 18.448 32.846 1.00 40.76 C ATOM 211 C VAL A 30 3.884 18.717 32.734 1.00 39.23 C ATOM 212 O VAL A 30 4.676 17.998 33.330 1.00 34.91 O ATOM 213 CB VAL A 30 1.862 17.836 31.535 1.00 39.38 C ATOM 214 CG1 VAL A 30 2.743 16.678 31.083 1.00 38.09 C ATOM 215 CG2 VAL A 30 0.437 17.346 31.717 1.00 38.45 C ATOM 0 H VAL A 30 1.158 19.977 32.622 1.00 45.10 H new ATOM 0 HA VAL A 30 2.201 17.798 33.541 1.00 40.76 H new ATOM 0 HB VAL A 30 1.880 18.527 30.855 1.00 39.38 H new ATOM 0 HG11 VAL A 30 2.393 16.308 30.257 1.00 38.09 H new ATOM 0 HG12 VAL A 30 3.647 16.997 30.936 1.00 38.09 H new ATOM 0 HG13 VAL A 30 2.750 15.991 31.767 1.00 38.09 H new ATOM 0 HG21 VAL A 30 0.117 16.964 30.885 1.00 38.45 H new ATOM 0 HG22 VAL A 30 0.413 16.671 32.413 1.00 38.45 H new ATOM 0 HG23 VAL A 30 -0.132 18.090 31.970 1.00 38.45 H new ATOM 216 N ALA A 31 4.267 19.773 32.017 1.00 37.89 N ATOM 217 CA ALA A 31 5.687 20.098 31.861 1.00 36.58 C ATOM 218 C ALA A 31 6.358 20.365 33.205 1.00 35.61 C ATOM 219 O ALA A 31 7.483 19.941 33.438 1.00 36.22 O ATOM 220 CB ALA A 31 5.876 21.286 30.937 1.00 38.90 C ATOM 0 H ALA A 31 3.728 20.310 31.616 1.00 37.89 H new ATOM 0 HA ALA A 31 6.113 19.323 31.463 1.00 36.58 H new ATOM 0 HB1 ALA A 31 6.822 21.481 30.850 1.00 38.90 H new ATOM 0 HB2 ALA A 31 5.507 21.079 30.064 1.00 38.90 H new ATOM 0 HB3 ALA A 31 5.420 22.059 31.305 1.00 38.90 H new ATOM 221 N GLU A 32 5.649 21.074 34.073 1.00 34.56 N ATOM 222 CA GLU A 32 6.118 21.468 35.391 1.00 34.27 C ATOM 223 C GLU A 32 6.420 20.241 36.251 1.00 32.64 C ATOM 224 O GLU A 32 7.425 20.188 36.951 1.00 30.26 O ATOM 225 CB GLU A 32 5.028 22.319 36.042 1.00 36.13 C ATOM 226 CG GLU A 32 5.411 23.052 37.315 1.00 45.30 C ATOM 227 CD GLU A 32 4.314 24.005 37.781 1.00 54.51 C ATOM 228 OE1 GLU A 32 3.680 24.662 36.921 1.00 56.34 O ATOM 229 OE2 GLU A 32 4.078 24.087 39.013 1.00 60.06 O ATOM 0 H GLU A 32 4.852 21.349 33.903 1.00 34.56 H new ATOM 0 HA GLU A 32 6.941 21.975 35.311 1.00 34.27 H new ATOM 0 HB2 GLU A 32 4.726 22.974 35.393 1.00 36.13 H new ATOM 0 HB3 GLU A 32 4.271 21.745 36.238 1.00 36.13 H new ATOM 0 HG2 GLU A 32 5.596 22.407 38.015 1.00 45.30 H new ATOM 0 HG3 GLU A 32 6.229 23.551 37.166 1.00 45.30 H new ATOM 230 N VAL A 33 5.556 19.234 36.170 1.00 31.17 N ATOM 231 CA VAL A 33 5.726 18.010 36.953 1.00 30.24 C ATOM 232 C VAL A 33 6.887 17.198 36.413 1.00 31.55 C ATOM 233 O VAL A 33 7.709 16.710 37.171 1.00 31.64 O ATOM 234 CB VAL A 33 4.444 17.174 36.940 1.00 29.99 C ATOM 235 CG1 VAL A 33 4.673 15.814 37.531 1.00 29.90 C ATOM 236 CG2 VAL A 33 3.360 17.892 37.722 1.00 29.92 C ATOM 0 H VAL A 33 4.860 19.238 35.665 1.00 31.17 H new ATOM 0 HA VAL A 33 5.918 18.260 37.870 1.00 30.24 H new ATOM 0 HB VAL A 33 4.167 17.060 36.017 1.00 29.99 H new ATOM 0 HG11 VAL A 33 3.846 15.308 37.510 1.00 29.90 H new ATOM 0 HG12 VAL A 33 5.350 15.347 37.017 1.00 29.90 H new ATOM 0 HG13 VAL A 33 4.971 15.906 38.449 1.00 29.90 H new ATOM 0 HG21 VAL A 33 2.548 17.361 37.713 1.00 29.92 H new ATOM 0 HG22 VAL A 33 3.652 18.019 38.638 1.00 29.92 H new ATOM 0 HG23 VAL A 33 3.186 18.755 37.316 1.00 29.92 H new ATOM 237 N LEU A 34 6.958 17.062 35.102 1.00 31.46 N ATOM 238 CA LEU A 34 8.066 16.358 34.464 1.00 32.67 C ATOM 239 C LEU A 34 9.414 17.019 34.765 1.00 33.32 C ATOM 240 O LEU A 34 10.406 16.334 34.968 1.00 33.57 O ATOM 241 CB LEU A 34 7.876 16.331 32.951 1.00 33.11 C ATOM 242 CG LEU A 34 6.696 15.532 32.429 1.00 32.39 C ATOM 243 CD1 LEU A 34 6.585 15.733 30.920 1.00 37.14 C ATOM 244 CD2 LEU A 34 6.871 14.107 32.762 1.00 36.20 C ATOM 0 H LEU A 34 6.371 17.371 34.555 1.00 31.46 H new ATOM 0 HA LEU A 34 8.069 15.457 34.824 1.00 32.67 H new ATOM 0 HB2 LEU A 34 7.784 17.245 32.641 1.00 33.11 H new ATOM 0 HB3 LEU A 34 8.684 15.975 32.550 1.00 33.11 H new ATOM 0 HG LEU A 34 5.876 15.839 32.846 1.00 32.39 H new ATOM 0 HD11 LEU A 34 5.832 15.224 30.580 1.00 37.14 H new ATOM 0 HD12 LEU A 34 6.452 16.674 30.728 1.00 37.14 H new ATOM 0 HD13 LEU A 34 7.400 15.428 30.492 1.00 37.14 H new ATOM 0 HD21 LEU A 34 6.115 13.601 32.426 1.00 36.20 H new ATOM 0 HD22 LEU A 34 7.687 13.777 32.354 1.00 36.20 H new ATOM 0 HD23 LEU A 34 6.927 14.004 33.725 1.00 36.20 H new ATOM 245 N ARG A 35 9.443 18.339 34.823 1.00 31.78 N ATOM 246 CA ARG A 35 10.682 19.062 35.108 1.00 34.58 C ATOM 247 C ARG A 35 11.184 18.799 36.528 1.00 33.68 C ATOM 248 O ARG A 35 12.385 18.806 36.767 1.00 35.08 O ATOM 249 CB ARG A 35 10.485 20.552 34.923 1.00 35.54 C ATOM 250 CG ARG A 35 10.584 21.003 33.491 1.00 42.87 C ATOM 251 CD ARG A 35 10.845 22.473 33.349 1.00 46.05 C ATOM 252 NE ARG A 35 9.620 23.240 33.532 1.00 52.68 N ATOM 253 CZ ARG A 35 8.807 23.620 32.543 1.00 54.66 C ATOM 254 NH1 ARG A 35 7.709 24.306 32.831 1.00 56.50 N ATOM 255 NH2 ARG A 35 9.089 23.352 31.269 1.00 57.59 N ATOM 0 H ARG A 35 8.756 18.842 34.701 1.00 31.78 H new ATOM 0 HA ARG A 35 11.347 18.737 34.481 1.00 34.58 H new ATOM 0 HB2 ARG A 35 9.615 20.801 35.273 1.00 35.54 H new ATOM 0 HB3 ARG A 35 11.148 21.025 35.449 1.00 35.54 H new ATOM 0 HG2 ARG A 35 11.295 20.511 33.052 1.00 42.87 H new ATOM 0 HG3 ARG A 35 9.759 20.781 33.031 1.00 42.87 H new ATOM 0 HD2 ARG A 35 11.506 22.752 34.002 1.00 46.05 H new ATOM 0 HD3 ARG A 35 11.217 22.656 32.472 1.00 46.05 H new ATOM 0 HE ARG A 35 9.405 23.464 34.334 1.00 52.68 H new ATOM 0 HH11 ARG A 35 7.526 24.502 33.648 1.00 56.50 H new ATOM 0 HH12 ARG A 35 7.180 24.555 32.201 1.00 56.50 H new ATOM 0 HH21 ARG A 35 9.808 22.925 31.068 1.00 57.59 H new ATOM 0 HH22 ARG A 35 8.552 23.606 30.647 1.00 57.59 H new ATOM 256 N GLN A 36 10.244 18.580 37.446 1.00 33.18 N ATOM 257 CA GLN A 36 10.539 18.278 38.843 1.00 33.98 C ATOM 258 C GLN A 36 11.214 16.943 39.064 1.00 33.01 C ATOM 259 O GLN A 36 11.918 16.800 40.040 1.00 32.32 O ATOM 260 CB GLN A 36 9.260 18.290 39.681 1.00 34.34 C ATOM 261 CG GLN A 36 8.692 19.660 39.900 1.00 39.56 C ATOM 262 CD GLN A 36 7.537 19.669 40.884 1.00 41.72 C ATOM 263 OE1 GLN A 36 6.360 20.060 40.405 1.00 40.43 O flip ATOM 264 NE2 GLN A 36 7.708 19.338 42.060 1.00 43.50 N flip ATOM 0 H GLN A 36 9.403 18.604 37.270 1.00 33.18 H new ATOM 0 HA GLN A 36 11.156 18.974 39.117 1.00 33.98 H new ATOM 0 HB2 GLN A 36 8.592 17.738 39.244 1.00 34.34 H new ATOM 0 HB3 GLN A 36 9.444 17.884 40.542 1.00 34.34 H new ATOM 0 HG2 GLN A 36 9.392 20.247 40.225 1.00 39.56 H new ATOM 0 HG3 GLN A 36 8.391 20.020 39.051 1.00 39.56 H new ATOM 0 HE21 GLN A 36 8.487 19.091 42.328 1.00 43.50 H new ATOM 0 HE22 GLN A 36 7.048 19.354 42.611 1.00 43.50 H new ATOM 265 N HIS A 37 10.966 15.959 38.192 1.00 32.52 N ATOM 266 CA HIS A 37 11.457 14.601 38.393 1.00 33.06 C ATOM 267 C HIS A 37 12.444 14.070 37.377 1.00 35.50 C ATOM 268 O HIS A 37 12.953 12.988 37.570 1.00 34.62 O ATOM 269 CB HIS A 37 10.271 13.648 38.466 1.00 34.20 C ATOM 270 CG HIS A 37 9.276 14.054 39.497 1.00 24.88 C ATOM 271 ND1 HIS A 37 9.574 14.069 40.835 1.00 25.41 N ATOM 272 CD2 HIS A 37 8.019 14.526 39.385 1.00 26.03 C ATOM 273 CE1 HIS A 37 8.529 14.506 41.511 1.00 26.25 C ATOM 274 NE2 HIS A 37 7.567 14.784 40.652 1.00 22.09 N ATOM 0 H HIS A 37 10.509 16.065 37.471 1.00 32.52 H new ATOM 0 HA HIS A 37 11.960 14.650 39.221 1.00 33.06 H new ATOM 0 HB2 HIS A 37 9.837 13.610 37.599 1.00 34.20 H new ATOM 0 HB3 HIS A 37 10.590 12.754 38.663 1.00 34.20 H new ATOM 0 HD2 HIS A 37 7.546 14.653 38.594 1.00 26.03 H new ATOM 0 HE1 HIS A 37 8.479 14.602 42.435 1.00 26.25 H new ATOM 0 HE2 HIS A 37 6.785 15.079 40.854 1.00 22.09 H new ATOM 275 N PHE A 38 12.712 14.805 36.304 1.00 34.41 N ATOM 276 CA PHE A 38 13.683 14.359 35.295 1.00 37.50 C ATOM 277 C PHE A 38 14.788 15.414 35.067 1.00 39.75 C ATOM 278 O PHE A 38 14.650 16.559 35.484 1.00 41.92 O ATOM 279 CB PHE A 38 12.969 13.966 33.992 1.00 37.88 C ATOM 280 CG PHE A 38 12.060 12.786 34.165 1.00 33.62 C ATOM 281 CD1 PHE A 38 10.743 12.970 34.510 1.00 31.08 C ATOM 282 CD2 PHE A 38 12.554 11.496 34.056 1.00 33.78 C ATOM 283 CE1 PHE A 38 9.920 11.891 34.725 1.00 33.15 C ATOM 284 CE2 PHE A 38 11.738 10.412 34.260 1.00 29.70 C ATOM 285 CZ PHE A 38 10.413 10.613 34.598 1.00 33.10 C ATOM 0 H PHE A 38 12.346 15.565 36.136 1.00 34.41 H new ATOM 0 HA PHE A 38 14.128 13.565 35.630 1.00 37.50 H new ATOM 0 HB2 PHE A 38 12.454 14.722 33.669 1.00 37.88 H new ATOM 0 HB3 PHE A 38 13.631 13.763 33.313 1.00 37.88 H new ATOM 0 HD1 PHE A 38 10.406 13.832 34.599 1.00 31.08 H new ATOM 0 HD2 PHE A 38 13.449 11.363 33.842 1.00 33.78 H new ATOM 0 HE1 PHE A 38 9.029 12.025 34.956 1.00 33.15 H new ATOM 0 HE2 PHE A 38 12.074 9.549 34.172 1.00 29.70 H new ATOM 0 HZ PHE A 38 9.854 9.883 34.740 1.00 33.10 H new ATOM 286 N TRP A 39 15.873 14.989 34.420 1.00 43.79 N ATOM 287 CA TRP A 39 17.144 15.748 34.325 1.00 47.59 C ATOM 288 C TRP A 39 17.224 16.571 33.040 1.00 49.87 C ATOM 289 O TRP A 39 17.997 17.522 32.954 1.00 50.49 O ATOM 290 CB TRP A 39 18.361 14.794 34.407 1.00 47.78 C ATOM 291 CG TRP A 39 18.343 13.796 33.307 1.00 52.09 C ATOM 292 CD1 TRP A 39 19.036 13.849 32.128 1.00 53.75 C ATOM 293 CD2 TRP A 39 17.519 12.626 33.236 1.00 55.50 C ATOM 294 NE1 TRP A 39 18.699 12.775 31.338 1.00 57.17 N ATOM 295 CE2 TRP A 39 17.774 12.007 31.995 1.00 56.79 C ATOM 296 CE3 TRP A 39 16.577 12.035 34.101 1.00 56.33 C ATOM 297 CZ2 TRP A 39 17.128 10.838 31.594 1.00 57.00 C ATOM 298 CZ3 TRP A 39 15.943 10.870 33.706 1.00 57.38 C ATOM 299 CH2 TRP A 39 16.222 10.283 32.465 1.00 58.15 C ATOM 0 H TRP A 39 15.900 14.233 34.011 1.00 43.79 H new ATOM 0 HA TRP A 39 17.163 16.360 35.077 1.00 47.59 H new ATOM 0 HB2 TRP A 39 19.182 15.310 34.365 1.00 47.78 H new ATOM 0 HB3 TRP A 39 18.358 14.336 35.262 1.00 47.78 H new ATOM 0 HD1 TRP A 39 19.644 14.513 31.896 1.00 53.75 H new ATOM 0 HE1 TRP A 39 19.018 12.612 30.556 1.00 57.17 H new ATOM 0 HE3 TRP A 39 16.384 12.422 34.925 1.00 56.33 H new ATOM 0 HZ2 TRP A 39 17.304 10.449 30.768 1.00 57.00 H new ATOM 0 HZ3 TRP A 39 15.323 10.471 34.273 1.00 57.38 H new ATOM 0 HH2 TRP A 39 15.783 9.499 32.225 1.00 58.15 H new ATOM 300 N PHE A 40 16.438 16.192 32.043 1.00 52.96 N ATOM 301 CA PHE A 40 16.341 16.948 30.797 1.00 56.31 C ATOM 302 C PHE A 40 15.215 17.983 30.878 1.00 59.42 C ATOM 303 O PHE A 40 14.438 18.004 31.831 1.00 58.67 O ATOM 304 CB PHE A 40 16.150 16.016 29.579 1.00 56.17 C ATOM 305 CG PHE A 40 15.052 14.999 29.736 1.00 55.22 C ATOM 306 CD1 PHE A 40 13.728 15.336 29.501 1.00 55.38 C ATOM 307 CD2 PHE A 40 15.348 13.697 30.097 1.00 54.62 C ATOM 308 CE1 PHE A 40 12.715 14.389 29.645 1.00 57.09 C ATOM 309 CE2 PHE A 40 14.348 12.758 30.245 1.00 54.74 C ATOM 310 CZ PHE A 40 13.024 13.106 30.015 1.00 52.76 C ATOM 0 H PHE A 40 15.944 15.489 32.067 1.00 52.96 H new ATOM 0 HA PHE A 40 17.180 17.419 30.672 1.00 56.31 H new ATOM 0 HB2 PHE A 40 15.963 16.559 28.797 1.00 56.17 H new ATOM 0 HB3 PHE A 40 16.984 15.551 29.408 1.00 56.17 H new ATOM 0 HD1 PHE A 40 13.513 16.204 29.244 1.00 55.38 H new ATOM 0 HD2 PHE A 40 16.233 13.451 30.242 1.00 54.62 H new ATOM 0 HE1 PHE A 40 11.830 14.628 29.490 1.00 57.09 H new ATOM 0 HE2 PHE A 40 14.562 11.889 30.500 1.00 54.74 H new ATOM 0 HZ PHE A 40 12.350 12.472 30.111 1.00 52.76 H new ATOM 311 N GLU A 41 15.153 18.849 29.870 1.00 64.01 N ATOM 312 CA GLU A 41 14.176 19.933 29.828 1.00 67.03 C ATOM 313 C GLU A 41 12.987 19.581 28.932 1.00 67.98 C ATOM 314 O GLU A 41 13.112 18.824 27.966 1.00 67.60 O ATOM 315 CB GLU A 41 14.857 21.232 29.360 1.00 68.29 C ATOM 316 CG GLU A 41 13.946 22.449 29.183 1.00 72.51 C ATOM 317 CD GLU A 41 13.107 22.781 30.413 1.00 76.50 C ATOM 318 OE1 GLU A 41 12.201 23.638 30.299 1.00 78.93 O ATOM 319 OE2 GLU A 41 13.342 22.194 31.491 1.00 77.62 O ATOM 0 H GLU A 41 15.678 18.824 29.189 1.00 64.01 H new ATOM 0 HA GLU A 41 13.828 20.067 30.724 1.00 67.03 H new ATOM 0 HB2 GLU A 41 15.549 21.460 30.000 1.00 68.29 H new ATOM 0 HB3 GLU A 41 15.299 21.057 28.514 1.00 68.29 H new ATOM 0 HG2 GLU A 41 14.491 23.219 28.957 1.00 72.51 H new ATOM 0 HG3 GLU A 41 13.353 22.291 28.432 1.00 72.51 H new ATOM 320 N VAL A 42 11.828 20.128 29.278 1.00 69.60 N ATOM 321 CA VAL A 42 10.620 19.944 28.495 1.00 71.46 C ATOM 322 C VAL A 42 10.173 21.317 27.982 1.00 72.72 C ATOM 323 O VAL A 42 9.779 22.182 28.767 1.00 72.25 O ATOM 324 CB VAL A 42 9.502 19.274 29.330 1.00 72.11 C ATOM 325 CG1 VAL A 42 8.648 18.379 28.441 1.00 72.52 C ATOM 326 CG2 VAL A 42 10.084 18.469 30.500 1.00 71.39 C ATOM 0 H VAL A 42 11.722 20.618 29.977 1.00 69.60 H new ATOM 0 HA VAL A 42 10.802 19.352 27.748 1.00 71.46 H new ATOM 0 HB VAL A 42 8.944 19.975 29.702 1.00 72.11 H new ATOM 0 HG11 VAL A 42 7.951 17.964 28.973 1.00 72.52 H new ATOM 0 HG12 VAL A 42 8.244 18.912 27.738 1.00 72.52 H new ATOM 0 HG13 VAL A 42 9.205 17.690 28.045 1.00 72.52 H new ATOM 0 HG21 VAL A 42 9.362 18.062 31.004 1.00 71.39 H new ATOM 0 HG22 VAL A 42 10.669 17.776 30.157 1.00 71.39 H new ATOM 0 HG23 VAL A 42 10.589 19.060 31.080 1.00 71.39 H new ATOM 327 N LEU A 43 10.255 21.520 26.669 1.00 74.60 N ATOM 328 CA LEU A 43 10.002 22.841 26.080 1.00 75.99 C ATOM 329 C LEU A 43 9.058 22.784 24.873 1.00 76.63 C ATOM 330 O LEU A 43 9.003 21.776 24.166 1.00 75.72 O ATOM 331 CB LEU A 43 11.322 23.537 25.701 1.00 76.30 C ATOM 332 CG LEU A 43 12.609 22.710 25.571 1.00 77.70 C ATOM 333 CD1 LEU A 43 12.568 21.826 24.336 1.00 79.41 C ATOM 334 CD2 LEU A 43 13.835 23.609 25.530 1.00 77.50 C ATOM 0 H LEU A 43 10.456 20.908 26.099 1.00 74.60 H new ATOM 0 HA LEU A 43 9.555 23.365 26.763 1.00 75.99 H new ATOM 0 HB2 LEU A 43 11.180 23.986 24.853 1.00 76.30 H new ATOM 0 HB3 LEU A 43 11.486 24.226 26.363 1.00 76.30 H new ATOM 0 HG LEU A 43 12.670 22.141 26.355 1.00 77.70 H new ATOM 0 HD11 LEU A 43 13.390 21.315 24.276 1.00 79.41 H new ATOM 0 HD12 LEU A 43 11.814 21.219 24.397 1.00 79.41 H new ATOM 0 HD13 LEU A 43 12.474 22.379 23.545 1.00 79.41 H new ATOM 0 HD21 LEU A 43 14.633 23.064 25.448 1.00 77.50 H new ATOM 0 HD22 LEU A 43 13.773 24.207 24.769 1.00 77.50 H new ATOM 0 HD23 LEU A 43 13.882 24.130 26.347 1.00 77.50 H new ATOM 335 N PRO A 44 8.320 23.872 24.644 1.00 78.58 N ATOM 336 CA PRO A 44 7.348 23.951 23.545 1.00 79.91 C ATOM 337 C PRO A 44 7.839 23.365 22.215 1.00 81.21 C ATOM 338 O PRO A 44 7.099 22.595 21.596 1.00 81.86 O ATOM 339 CB PRO A 44 7.103 25.458 23.406 1.00 80.11 C ATOM 340 CG PRO A 44 7.335 26.013 24.769 1.00 79.60 C ATOM 341 CD PRO A 44 8.347 25.119 25.434 1.00 78.80 C ATOM 0 HA PRO A 44 6.558 23.425 23.746 1.00 79.91 H new ATOM 0 HB2 PRO A 44 7.707 25.854 22.758 1.00 80.11 H new ATOM 0 HB3 PRO A 44 6.200 25.641 23.101 1.00 80.11 H new ATOM 0 HG2 PRO A 44 7.662 26.925 24.718 1.00 79.60 H new ATOM 0 HG3 PRO A 44 6.509 26.035 25.277 1.00 79.60 H new ATOM 0 HD2 PRO A 44 9.230 25.521 25.429 1.00 78.80 H new ATOM 0 HD3 PRO A 44 8.116 24.954 26.362 1.00 78.80 H new ATOM 342 N ASN A 45 9.055 23.724 21.799 1.00 82.01 N ATOM 343 CA ASN A 45 9.623 23.253 20.525 1.00 82.69 C ATOM 344 C ASN A 45 9.859 21.733 20.491 1.00 82.85 C ATOM 345 O ASN A 45 8.950 20.982 20.128 1.00 83.75 O ATOM 346 CB ASN A 45 10.893 24.043 20.117 1.00 82.98 C ATOM 347 CG ASN A 45 11.866 24.289 21.278 1.00 84.22 C ATOM 348 OD1 ASN A 45 12.874 23.595 21.416 1.00 85.82 O ATOM 349 ND2 ASN A 45 11.580 25.301 22.090 1.00 85.65 N ATOM 0 H ASN A 45 9.575 24.245 22.243 1.00 82.01 H new ATOM 0 HA ASN A 45 8.946 23.436 19.855 1.00 82.69 H new ATOM 0 HB2 ASN A 45 11.355 23.557 19.416 1.00 82.98 H new ATOM 0 HB3 ASN A 45 10.626 24.897 19.742 1.00 82.98 H new ATOM 0 HD21 ASN A 45 12.108 25.492 22.741 1.00 85.65 H new ATOM 0 HD22 ASN A 45 10.867 25.765 21.964 1.00 85.65 H new ATOM 350 N ASP A 46 11.054 21.286 20.881 1.00 82.38 N ATOM 351 CA ASP A 46 11.430 19.872 20.877 1.00 81.57 C ATOM 352 C ASP A 46 11.340 19.215 19.493 1.00 80.57 C ATOM 353 O ASP A 46 10.251 18.991 18.962 1.00 80.96 O ATOM 354 CB ASP A 46 10.596 19.071 21.901 1.00 81.95 C ATOM 355 CG ASP A 46 11.384 18.701 23.148 1.00 81.75 C ATOM 356 OD1 ASP A 46 12.589 18.383 23.035 1.00 79.94 O ATOM 357 OD2 ASP A 46 10.875 18.702 24.289 1.00 81.57 O ATOM 0 H ASP A 46 11.679 21.806 21.160 1.00 82.38 H new ATOM 0 HA ASP A 46 12.365 19.850 21.135 1.00 81.57 H new ATOM 0 HB2 ASP A 46 9.820 19.593 22.158 1.00 81.95 H new ATOM 0 HB3 ASP A 46 10.267 18.261 21.480 1.00 81.95 H new ATOM 358 N GLU A 47 12.500 18.899 18.925 1.00 78.83 N ATOM 359 CA GLU A 47 12.594 17.995 17.779 1.00 77.54 C ATOM 360 C GLU A 47 11.952 16.630 18.116 1.00 74.85 C ATOM 361 O GLU A 47 11.508 15.903 17.222 1.00 74.39 O ATOM 362 CB GLU A 47 14.078 17.841 17.380 1.00 78.40 C ATOM 363 CG GLU A 47 14.421 16.783 16.322 1.00 80.80 C ATOM 364 CD GLU A 47 15.313 15.645 16.834 1.00 82.13 C ATOM 365 OE1 GLU A 47 15.599 14.719 16.044 1.00 83.06 O ATOM 366 OE2 GLU A 47 15.738 15.660 18.012 1.00 80.83 O ATOM 0 H GLU A 47 13.258 19.203 19.193 1.00 78.83 H new ATOM 0 HA GLU A 47 12.107 18.365 17.026 1.00 77.54 H new ATOM 0 HB2 GLU A 47 14.392 18.700 17.057 1.00 78.40 H new ATOM 0 HB3 GLU A 47 14.584 17.637 18.182 1.00 78.40 H new ATOM 0 HG2 GLU A 47 13.596 16.404 15.979 1.00 80.80 H new ATOM 0 HG3 GLU A 47 14.865 17.218 15.577 1.00 80.80 H new ATOM 367 N ILE A 48 11.864 16.324 19.412 1.00 71.77 N ATOM 368 CA ILE A 48 11.480 15.002 19.897 1.00 69.02 C ATOM 369 C ILE A 48 9.975 14.781 19.804 1.00 66.61 C ATOM 370 O ILE A 48 9.493 13.980 19.002 1.00 65.29 O ATOM 371 CB ILE A 48 11.920 14.794 21.387 1.00 69.24 C ATOM 372 CG1 ILE A 48 13.262 15.469 21.713 1.00 69.06 C ATOM 373 CG2 ILE A 48 11.951 13.313 21.725 1.00 70.19 C ATOM 374 CD1 ILE A 48 14.410 14.999 20.912 1.00 69.28 C ATOM 0 H ILE A 48 12.028 16.888 20.040 1.00 71.77 H new ATOM 0 HA ILE A 48 11.933 14.361 19.328 1.00 69.02 H new ATOM 0 HB ILE A 48 11.257 15.230 21.945 1.00 69.24 H new ATOM 0 HG12 ILE A 48 13.166 16.426 21.585 1.00 69.06 H new ATOM 0 HG13 ILE A 48 13.460 15.326 22.652 1.00 69.06 H new ATOM 0 HG21 ILE A 48 12.224 13.197 22.648 1.00 70.19 H new ATOM 0 HG22 ILE A 48 11.067 12.934 21.600 1.00 70.19 H new ATOM 0 HG23 ILE A 48 12.581 12.861 21.143 1.00 70.19 H new ATOM 0 HD11 ILE A 48 15.210 15.476 21.183 1.00 69.28 H new ATOM 0 HD12 ILE A 48 14.537 14.048 21.055 1.00 69.28 H new ATOM 0 HD13 ILE A 48 14.238 15.164 19.972 1.00 69.28 H new ATOM 375 N SER A 49 9.246 15.503 20.646 1.00 63.61 N ATOM 376 CA SER A 49 7.832 15.249 20.887 1.00 61.20 C ATOM 377 C SER A 49 7.316 16.175 21.978 1.00 58.78 C ATOM 378 O SER A 49 8.075 16.669 22.814 1.00 59.16 O ATOM 379 CB SER A 49 7.598 13.795 21.310 1.00 61.78 C ATOM 380 OG SER A 49 6.232 13.548 21.582 1.00 59.95 O ATOM 0 H SER A 49 9.562 16.162 21.099 1.00 63.61 H new ATOM 0 HA SER A 49 7.354 15.415 20.060 1.00 61.20 H new ATOM 0 HB2 SER A 49 7.902 13.199 20.607 1.00 61.78 H new ATOM 0 HB3 SER A 49 8.127 13.597 22.098 1.00 61.78 H new ATOM 0 HG SER A 49 6.017 12.796 21.276 1.00 59.95 H new ATOM 381 N LYS A 50 6.014 16.407 21.954 1.00 56.45 N ATOM 382 CA LYS A 50 5.350 17.252 22.939 1.00 54.69 C ATOM 383 C LYS A 50 4.103 16.517 23.455 1.00 51.75 C ATOM 384 O LYS A 50 3.128 17.123 23.872 1.00 49.88 O ATOM 385 CB LYS A 50 5.033 18.620 22.322 1.00 56.11 C ATOM 386 CG LYS A 50 4.354 18.564 20.954 1.00 58.46 C ATOM 387 CD LYS A 50 4.153 19.945 20.350 1.00 61.80 C ATOM 388 CE LYS A 50 3.598 19.844 18.932 1.00 62.90 C ATOM 389 NZ LYS A 50 3.162 21.159 18.370 1.00 64.95 N ATOM 0 H LYS A 50 5.484 16.077 21.362 1.00 56.45 H new ATOM 0 HA LYS A 50 5.927 17.422 23.700 1.00 54.69 H new ATOM 0 HB2 LYS A 50 4.462 19.112 22.933 1.00 56.11 H new ATOM 0 HB3 LYS A 50 5.859 19.122 22.239 1.00 56.11 H new ATOM 0 HG2 LYS A 50 4.890 18.025 20.351 1.00 58.46 H new ATOM 0 HG3 LYS A 50 3.494 18.123 21.040 1.00 58.46 H new ATOM 0 HD2 LYS A 50 3.544 20.459 20.904 1.00 61.80 H new ATOM 0 HD3 LYS A 50 4.997 20.423 20.338 1.00 61.80 H new ATOM 0 HE2 LYS A 50 4.276 19.461 18.353 1.00 62.90 H new ATOM 0 HE3 LYS A 50 2.845 19.233 18.929 1.00 62.90 H new ATOM 0 HZ1 LYS A 50 2.849 21.040 17.545 1.00 64.95 H new ATOM 0 HZ2 LYS A 50 2.522 21.504 18.883 1.00 64.95 H new ATOM 0 HZ3 LYS A 50 3.855 21.716 18.346 1.00 64.95 H new ATOM 390 N VAL A 51 4.185 15.189 23.431 1.00 48.31 N ATOM 391 CA VAL A 51 3.123 14.293 23.870 1.00 45.46 C ATOM 392 C VAL A 51 3.734 13.273 24.848 1.00 40.72 C ATOM 393 O VAL A 51 4.908 12.939 24.735 1.00 39.17 O ATOM 394 CB VAL A 51 2.494 13.607 22.630 1.00 45.91 C ATOM 395 CG1 VAL A 51 2.893 12.135 22.500 1.00 46.83 C ATOM 396 CG2 VAL A 51 0.986 13.775 22.615 1.00 49.53 C ATOM 0 H VAL A 51 4.883 14.773 23.150 1.00 48.31 H new ATOM 0 HA VAL A 51 2.416 14.774 24.327 1.00 45.46 H new ATOM 0 HB VAL A 51 2.856 14.058 21.851 1.00 45.91 H new ATOM 0 HG11 VAL A 51 2.475 11.755 21.712 1.00 46.83 H new ATOM 0 HG12 VAL A 51 3.857 12.067 22.419 1.00 46.83 H new ATOM 0 HG13 VAL A 51 2.600 11.649 23.287 1.00 46.83 H new ATOM 0 HG21 VAL A 51 0.619 13.338 21.831 1.00 49.53 H new ATOM 0 HG22 VAL A 51 0.608 13.376 23.414 1.00 49.53 H new ATOM 0 HG23 VAL A 51 0.766 14.719 22.591 1.00 49.53 H new ATOM 397 N ILE A 52 2.947 12.800 25.801 1.00 37.74 N ATOM 398 CA ILE A 52 3.361 11.746 26.722 1.00 35.24 C ATOM 399 C ILE A 52 2.250 10.677 26.803 1.00 37.13 C ATOM 400 O ILE A 52 1.075 10.990 27.003 1.00 35.15 O ATOM 401 CB ILE A 52 3.716 12.352 28.128 1.00 36.66 C ATOM 402 CG1 ILE A 52 4.245 11.266 29.081 1.00 36.29 C ATOM 403 CG2 ILE A 52 2.526 13.095 28.752 1.00 36.92 C ATOM 404 CD1 ILE A 52 4.728 11.781 30.422 1.00 35.48 C ATOM 0 H ILE A 52 2.146 13.084 25.936 1.00 37.74 H new ATOM 0 HA ILE A 52 4.166 11.316 26.395 1.00 35.24 H new ATOM 0 HB ILE A 52 4.421 13.004 27.987 1.00 36.66 H new ATOM 0 HG12 ILE A 52 3.542 10.615 29.232 1.00 36.29 H new ATOM 0 HG13 ILE A 52 4.975 10.799 28.646 1.00 36.29 H new ATOM 0 HG21 ILE A 52 2.785 13.453 29.616 1.00 36.92 H new ATOM 0 HG22 ILE A 52 2.256 13.822 28.169 1.00 36.92 H new ATOM 0 HG23 ILE A 52 1.784 12.480 28.866 1.00 36.92 H new ATOM 0 HD11 ILE A 52 5.043 11.038 30.960 1.00 35.48 H new ATOM 0 HD12 ILE A 52 5.453 12.411 30.285 1.00 35.48 H new ATOM 0 HD13 ILE A 52 3.997 12.225 30.881 1.00 35.48 H new ATOM 405 N CYS A 53 2.621 9.416 26.638 1.00 35.70 N ATOM 406 CA CYS A 53 1.652 8.357 26.687 1.00 37.30 C ATOM 407 C CYS A 53 1.092 8.240 28.099 1.00 37.01 C ATOM 408 O CYS A 53 1.729 8.625 29.072 1.00 33.87 O ATOM 409 CB CYS A 53 2.250 7.043 26.180 1.00 37.29 C ATOM 410 SG CYS A 53 3.318 6.207 27.334 1.00 37.09 S ATOM 0 H CYS A 53 3.430 9.161 26.497 1.00 35.70 H new ATOM 0 HA CYS A 53 0.914 8.567 26.093 1.00 37.30 H new ATOM 0 HB2 CYS A 53 1.525 6.445 25.939 1.00 37.29 H new ATOM 0 HB3 CYS A 53 2.750 7.223 25.369 1.00 37.29 H new ATOM 411 N ASN A 54 -0.118 7.730 28.204 1.00 36.02 N ATOM 412 CA ASN A 54 -0.787 7.602 29.494 1.00 37.66 C ATOM 413 C ASN A 54 -0.004 6.662 30.415 1.00 34.59 C ATOM 414 O ASN A 54 -0.062 6.815 31.632 1.00 33.54 O ATOM 415 CB ASN A 54 -2.242 7.116 29.297 1.00 39.17 C ATOM 416 CG ASN A 54 -3.008 6.935 30.623 1.00 48.07 C ATOM 417 OD1 ASN A 54 -3.035 5.838 31.208 1.00 54.87 O ATOM 418 ND2 ASN A 54 -3.660 8.006 31.081 1.00 56.22 N ATOM 0 H ASN A 54 -0.579 7.447 27.535 1.00 36.02 H new ATOM 0 HA ASN A 54 -0.817 8.473 29.919 1.00 37.66 H new ATOM 0 HB2 ASN A 54 -2.717 7.753 28.741 1.00 39.17 H new ATOM 0 HB3 ASN A 54 -2.233 6.273 28.818 1.00 39.17 H new ATOM 0 HD21 ASN A 54 -4.120 7.952 31.806 1.00 56.22 H new ATOM 0 HD22 ASN A 54 -3.620 8.750 30.651 1.00 56.22 H new ATOM 419 N VAL A 55 0.716 5.695 29.836 1.00 32.04 N ATOM 420 CA VAL A 55 1.507 4.743 30.616 1.00 32.93 C ATOM 421 C VAL A 55 2.625 5.452 31.389 1.00 30.48 C ATOM 422 O VAL A 55 2.883 5.156 32.562 1.00 30.85 O ATOM 423 CB VAL A 55 2.117 3.627 29.716 1.00 33.55 C ATOM 424 CG1 VAL A 55 3.159 2.810 30.479 1.00 34.83 C ATOM 425 CG2 VAL A 55 1.022 2.707 29.170 1.00 37.11 C ATOM 0 H VAL A 55 0.758 5.575 28.985 1.00 32.04 H new ATOM 0 HA VAL A 55 0.901 4.328 31.250 1.00 32.93 H new ATOM 0 HB VAL A 55 2.558 4.062 28.969 1.00 33.55 H new ATOM 0 HG11 VAL A 55 3.522 2.124 29.897 1.00 34.83 H new ATOM 0 HG12 VAL A 55 3.875 3.394 30.775 1.00 34.83 H new ATOM 0 HG13 VAL A 55 2.743 2.393 31.249 1.00 34.83 H new ATOM 0 HG21 VAL A 55 1.423 2.021 28.614 1.00 37.11 H new ATOM 0 HG22 VAL A 55 0.552 2.290 29.909 1.00 37.11 H new ATOM 0 HG23 VAL A 55 0.396 3.227 28.641 1.00 37.11 H new ATOM 426 N CYS A 56 3.286 6.389 30.734 1.00 30.56 N ATOM 427 CA CYS A 56 4.342 7.147 31.382 1.00 30.20 C ATOM 428 C CYS A 56 3.712 8.151 32.321 1.00 29.45 C ATOM 429 O CYS A 56 4.201 8.323 33.431 1.00 27.34 O ATOM 430 CB CYS A 56 5.252 7.864 30.371 1.00 32.07 C ATOM 431 SG CYS A 56 6.377 6.772 29.432 1.00 31.19 S ATOM 0 H CYS A 56 3.140 6.603 29.914 1.00 30.56 H new ATOM 0 HA CYS A 56 4.904 6.528 31.873 1.00 30.20 H new ATOM 0 HB2 CYS A 56 4.695 8.349 29.742 1.00 32.07 H new ATOM 0 HB3 CYS A 56 5.784 8.522 30.845 1.00 32.07 H new ATOM 432 N TRP A 57 2.625 8.801 31.894 1.00 28.32 N ATOM 433 CA TRP A 57 2.024 9.839 32.718 1.00 28.77 C ATOM 434 C TRP A 57 1.454 9.252 34.002 1.00 28.36 C ATOM 435 O TRP A 57 1.541 9.892 35.062 1.00 26.54 O ATOM 436 CB TRP A 57 0.978 10.676 31.959 1.00 29.49 C ATOM 437 CG TRP A 57 0.286 11.703 32.852 1.00 29.82 C ATOM 438 CD1 TRP A 57 -1.033 11.709 33.210 1.00 29.95 C ATOM 439 CD2 TRP A 57 0.880 12.841 33.514 1.00 29.02 C ATOM 440 NE1 TRP A 57 -1.286 12.766 34.048 1.00 26.98 N ATOM 441 CE2 TRP A 57 -0.134 13.477 34.247 1.00 25.01 C ATOM 442 CE3 TRP A 57 2.173 13.381 33.566 1.00 29.10 C ATOM 443 CZ2 TRP A 57 0.097 14.610 35.026 1.00 26.70 C ATOM 444 CZ3 TRP A 57 2.396 14.526 34.331 1.00 28.08 C ATOM 445 CH2 TRP A 57 1.363 15.114 35.059 1.00 27.48 C ATOM 0 H TRP A 57 2.230 8.656 31.144 1.00 28.32 H new ATOM 0 HA TRP A 57 2.734 10.455 32.957 1.00 28.77 H new ATOM 0 HB2 TRP A 57 1.409 11.133 31.220 1.00 29.49 H new ATOM 0 HB3 TRP A 57 0.312 10.084 31.576 1.00 29.49 H new ATOM 0 HD1 TRP A 57 -1.666 11.089 32.928 1.00 29.95 H new ATOM 0 HE1 TRP A 57 -2.051 12.953 34.395 1.00 26.98 H new ATOM 0 HE3 TRP A 57 2.871 12.982 33.098 1.00 29.10 H new ATOM 0 HZ2 TRP A 57 -0.591 15.009 35.508 1.00 26.70 H new ATOM 0 HZ3 TRP A 57 3.246 14.902 34.356 1.00 28.08 H new ATOM 0 HH2 TRP A 57 1.541 15.865 35.578 1.00 27.48 H new ATOM 446 N THR A 58 0.893 8.042 33.937 1.00 29.72 N ATOM 447 CA THR A 58 0.348 7.431 35.150 1.00 30.72 C ATOM 448 C THR A 58 1.470 7.198 36.182 1.00 31.67 C ATOM 449 O THR A 58 1.281 7.468 37.373 1.00 26.68 O ATOM 450 CB THR A 58 -0.539 6.140 34.883 1.00 35.87 C ATOM 451 OG1 THR A 58 -0.952 5.599 36.144 1.00 38.43 O ATOM 452 CG2 THR A 58 0.243 4.973 34.246 1.00 38.11 C ATOM 0 H THR A 58 0.819 7.570 33.222 1.00 29.72 H new ATOM 0 HA THR A 58 -0.280 8.065 35.530 1.00 30.72 H new ATOM 0 HB THR A 58 -1.254 6.436 34.298 1.00 35.87 H new ATOM 0 HG1 THR A 58 -1.423 4.916 36.015 1.00 38.43 H new ATOM 0 HG21 THR A 58 -0.353 4.220 34.110 1.00 38.11 H new ATOM 0 HG22 THR A 58 0.607 5.255 33.392 1.00 38.11 H new ATOM 0 HG23 THR A 58 0.967 4.709 34.835 1.00 38.11 H new ATOM 453 N GLN A 59 2.640 6.761 35.707 1.00 28.82 N ATOM 454 CA GLN A 59 3.783 6.484 36.569 1.00 28.69 C ATOM 455 C GLN A 59 4.332 7.784 37.146 1.00 25.88 C ATOM 456 O GLN A 59 4.668 7.864 38.312 1.00 26.24 O ATOM 457 CB GLN A 59 4.878 5.764 35.777 1.00 27.98 C ATOM 458 CG GLN A 59 4.474 4.423 35.178 1.00 38.30 C ATOM 459 CD GLN A 59 5.345 3.276 35.630 1.00 44.73 C ATOM 460 OE1 GLN A 59 5.444 2.993 36.823 1.00 55.93 O ATOM 461 NE2 GLN A 59 5.966 2.598 34.676 1.00 54.06 N ATOM 0 H GLN A 59 2.789 6.618 34.872 1.00 28.82 H new ATOM 0 HA GLN A 59 3.492 5.913 37.297 1.00 28.69 H new ATOM 0 HB2 GLN A 59 5.173 6.346 35.059 1.00 27.98 H new ATOM 0 HB3 GLN A 59 5.640 5.624 36.361 1.00 27.98 H new ATOM 0 HG2 GLN A 59 3.553 4.234 35.417 1.00 38.30 H new ATOM 0 HG3 GLN A 59 4.509 4.485 34.211 1.00 38.30 H new ATOM 0 HE21 GLN A 59 5.870 2.828 33.853 1.00 54.06 H new ATOM 0 HE22 GLN A 59 6.465 1.928 34.880 1.00 54.06 H new ATOM 462 N VAL A 60 4.408 8.826 36.332 1.00 25.91 N ATOM 463 CA VAL A 60 4.966 10.099 36.815 1.00 26.71 C ATOM 464 C VAL A 60 4.019 10.781 37.795 1.00 25.89 C ATOM 465 O VAL A 60 4.438 11.294 38.832 1.00 24.66 O ATOM 466 CB VAL A 60 5.265 11.055 35.625 1.00 25.67 C ATOM 467 CG1 VAL A 60 5.655 12.399 36.128 1.00 29.26 C ATOM 468 CG2 VAL A 60 6.376 10.478 34.765 1.00 27.94 C ATOM 0 H VAL A 60 4.150 8.827 35.512 1.00 25.91 H new ATOM 0 HA VAL A 60 5.795 9.897 37.277 1.00 26.71 H new ATOM 0 HB VAL A 60 4.463 11.146 35.087 1.00 25.67 H new ATOM 0 HG11 VAL A 60 5.839 12.985 35.377 1.00 29.26 H new ATOM 0 HG12 VAL A 60 4.931 12.769 36.657 1.00 29.26 H new ATOM 0 HG13 VAL A 60 6.450 12.321 36.678 1.00 29.26 H new ATOM 0 HG21 VAL A 60 6.558 11.078 34.025 1.00 27.94 H new ATOM 0 HG22 VAL A 60 7.178 10.373 35.300 1.00 27.94 H new ATOM 0 HG23 VAL A 60 6.103 9.614 34.420 1.00 27.94 H new ATOM 469 N SER A 61 2.739 10.822 37.446 1.00 25.08 N ATOM 470 CA SER A 61 1.739 11.502 38.264 1.00 24.86 C ATOM 471 C SER A 61 1.484 10.778 39.581 1.00 27.08 C ATOM 472 O SER A 61 1.287 11.433 40.606 1.00 24.37 O ATOM 473 CB SER A 61 0.427 11.694 37.491 1.00 25.44 C ATOM 474 OG SER A 61 -0.170 10.458 37.166 1.00 21.37 O ATOM 0 H SER A 61 2.425 10.459 36.732 1.00 25.08 H new ATOM 0 HA SER A 61 2.100 12.376 38.478 1.00 24.86 H new ATOM 0 HB2 SER A 61 -0.189 12.222 38.023 1.00 25.44 H new ATOM 0 HB3 SER A 61 0.600 12.194 36.678 1.00 25.44 H new ATOM 0 HG SER A 61 0.233 10.115 36.514 1.00 21.37 H new ATOM 475 N GLU A 62 1.444 9.438 39.555 1.00 27.62 N ATOM 476 CA GLU A 62 1.402 8.654 40.795 1.00 27.21 C ATOM 477 C GLU A 62 2.616 8.944 41.670 1.00 26.16 C ATOM 478 O GLU A 62 2.470 9.171 42.870 1.00 25.07 O ATOM 479 CB GLU A 62 1.301 7.162 40.517 1.00 28.94 C ATOM 480 CG GLU A 62 -0.097 6.775 40.076 1.00 31.90 C ATOM 481 CD GLU A 62 -0.276 5.284 39.863 1.00 38.79 C ATOM 482 OE1 GLU A 62 -1.405 4.897 39.499 1.00 35.88 O ATOM 483 OE2 GLU A 62 0.698 4.515 40.055 1.00 41.82 O ATOM 0 H GLU A 62 1.441 8.969 38.834 1.00 27.62 H new ATOM 0 HA GLU A 62 0.602 8.924 41.273 1.00 27.21 H new ATOM 0 HB2 GLU A 62 1.939 6.916 39.829 1.00 28.94 H new ATOM 0 HB3 GLU A 62 1.539 6.666 41.316 1.00 28.94 H new ATOM 0 HG2 GLU A 62 -0.734 7.077 40.743 1.00 31.90 H new ATOM 0 HG3 GLU A 62 -0.308 7.239 39.251 1.00 31.90 H new ATOM 484 N PHE A 63 3.808 8.974 41.093 1.00 26.92 N ATOM 485 CA PHE A 63 4.982 9.288 41.921 1.00 25.43 C ATOM 486 C PHE A 63 4.932 10.693 42.465 1.00 27.74 C ATOM 487 O PHE A 63 5.297 10.934 43.619 1.00 28.35 O ATOM 488 CB PHE A 63 6.305 9.074 41.218 1.00 25.39 C ATOM 489 CG PHE A 63 7.471 9.448 42.077 1.00 26.29 C ATOM 490 CD1 PHE A 63 7.784 8.689 43.214 1.00 24.68 C ATOM 491 CD2 PHE A 63 8.208 10.584 41.820 1.00 26.92 C ATOM 492 CE1 PHE A 63 8.830 9.049 44.046 1.00 27.13 C ATOM 493 CE2 PHE A 63 9.262 10.927 42.640 1.00 27.33 C ATOM 494 CZ PHE A 63 9.567 10.163 43.758 1.00 28.48 C ATOM 0 H PHE A 63 3.965 8.824 40.261 1.00 26.92 H new ATOM 0 HA PHE A 63 4.935 8.654 42.654 1.00 25.43 H new ATOM 0 HB2 PHE A 63 6.383 8.143 40.957 1.00 25.39 H new ATOM 0 HB3 PHE A 63 6.325 9.600 40.403 1.00 25.39 H new ATOM 0 HD1 PHE A 63 7.281 7.932 43.412 1.00 24.68 H new ATOM 0 HD2 PHE A 63 7.994 11.121 41.091 1.00 26.92 H new ATOM 0 HE1 PHE A 63 9.030 8.536 44.796 1.00 27.13 H new ATOM 0 HE2 PHE A 63 9.774 11.678 42.442 1.00 27.33 H new ATOM 0 HZ PHE A 63 10.273 10.409 44.311 1.00 28.48 H new ATOM 495 N HIS A 64 4.491 11.641 41.642 1.00 29.18 N ATOM 496 CA HIS A 64 4.434 13.040 42.053 1.00 28.44 C ATOM 497 C HIS A 64 3.468 13.269 43.205 1.00 31.21 C ATOM 498 O HIS A 64 3.767 14.009 44.133 1.00 33.81 O ATOM 499 CB HIS A 64 4.046 13.939 40.897 1.00 29.27 C ATOM 500 CG HIS A 64 4.088 15.385 41.254 1.00 30.82 C ATOM 501 ND1 HIS A 64 5.219 16.150 41.099 1.00 32.31 N ATOM 502 CD2 HIS A 64 3.166 16.185 41.831 1.00 32.80 C ATOM 503 CE1 HIS A 64 4.974 17.378 41.516 1.00 36.19 C ATOM 504 NE2 HIS A 64 3.734 17.427 41.967 1.00 32.97 N ATOM 0 H HIS A 64 4.220 11.494 40.839 1.00 29.18 H new ATOM 0 HA HIS A 64 5.328 13.265 42.354 1.00 28.44 H new ATOM 0 HB2 HIS A 64 4.644 13.776 40.151 1.00 29.27 H new ATOM 0 HB3 HIS A 64 3.152 13.709 40.599 1.00 29.27 H new ATOM 0 HD2 HIS A 64 2.306 15.940 42.088 1.00 32.80 H new ATOM 0 HE1 HIS A 64 5.573 18.089 41.496 1.00 36.19 H new ATOM 0 HE2 HIS A 64 3.346 18.122 42.292 1.00 32.97 H new ATOM 505 N GLN A 65 2.314 12.616 43.149 1.00 29.00 N ATOM 506 CA GLN A 65 1.346 12.661 44.226 1.00 29.56 C ATOM 507 C GLN A 65 1.982 12.153 45.524 1.00 30.23 C ATOM 508 O GLN A 65 1.785 12.727 46.600 1.00 29.41 O ATOM 509 CB GLN A 65 0.149 11.797 43.858 1.00 31.04 C ATOM 510 CG GLN A 65 -1.116 12.205 44.506 1.00 35.67 C ATOM 511 CD GLN A 65 -2.245 11.286 44.129 1.00 40.39 C ATOM 512 OE1 GLN A 65 -2.077 10.066 44.117 1.00 42.90 O ATOM 513 NE2 GLN A 65 -3.393 11.862 43.796 1.00 45.31 N ATOM 0 H GLN A 65 2.073 12.133 42.480 1.00 29.00 H new ATOM 0 HA GLN A 65 1.054 13.576 44.362 1.00 29.56 H new ATOM 0 HB2 GLN A 65 0.030 11.820 42.896 1.00 31.04 H new ATOM 0 HB3 GLN A 65 0.341 10.877 44.098 1.00 31.04 H new ATOM 0 HG2 GLN A 65 -1.003 12.204 45.469 1.00 35.67 H new ATOM 0 HG3 GLN A 65 -1.336 13.114 44.247 1.00 35.67 H new ATOM 0 HE21 GLN A 65 -3.467 12.719 43.818 1.00 45.31 H new ATOM 0 HE22 GLN A 65 -4.063 11.379 43.558 1.00 45.31 H new ATOM 514 N PHE A 66 2.740 11.068 45.418 1.00 29.42 N ATOM 515 CA PHE A 66 3.482 10.554 46.558 1.00 29.13 C ATOM 516 C PHE A 66 4.518 11.578 47.041 1.00 26.89 C ATOM 517 O PHE A 66 4.581 11.887 48.218 1.00 30.73 O ATOM 518 CB PHE A 66 4.169 9.233 46.200 1.00 28.55 C ATOM 519 CG PHE A 66 5.053 8.703 47.288 1.00 24.10 C ATOM 520 CD1 PHE A 66 4.510 8.230 48.463 1.00 30.55 C ATOM 521 CD2 PHE A 66 6.430 8.685 47.136 1.00 26.41 C ATOM 522 CE1 PHE A 66 5.330 7.734 49.466 1.00 30.72 C ATOM 523 CE2 PHE A 66 7.234 8.201 48.125 1.00 26.90 C ATOM 524 CZ PHE A 66 6.691 7.733 49.291 1.00 21.57 C ATOM 0 H PHE A 66 2.837 10.615 44.693 1.00 29.42 H new ATOM 0 HA PHE A 66 2.853 10.392 47.279 1.00 29.13 H new ATOM 0 HB2 PHE A 66 3.492 8.571 45.992 1.00 28.55 H new ATOM 0 HB3 PHE A 66 4.698 9.359 45.397 1.00 28.55 H new ATOM 0 HD1 PHE A 66 3.588 8.243 48.584 1.00 30.55 H new ATOM 0 HD2 PHE A 66 6.810 9.007 46.351 1.00 26.41 H new ATOM 0 HE1 PHE A 66 4.959 7.404 50.253 1.00 30.72 H new ATOM 0 HE2 PHE A 66 8.156 8.189 48.007 1.00 26.90 H new ATOM 0 HZ PHE A 66 7.245 7.414 49.966 1.00 21.57 H new ATOM 525 N TYR A 67 5.305 12.089 46.118 1.00 28.32 N ATOM 526 CA TYR A 67 6.365 13.074 46.381 1.00 28.45 C ATOM 527 C TYR A 67 5.834 14.286 47.137 1.00 32.00 C ATOM 528 O TYR A 67 6.492 14.786 48.061 1.00 33.13 O ATOM 529 CB TYR A 67 6.961 13.473 45.036 1.00 28.67 C ATOM 530 CG TYR A 67 8.148 14.442 44.987 1.00 30.80 C ATOM 531 CD1 TYR A 67 9.451 13.954 44.910 1.00 32.40 C ATOM 532 CD2 TYR A 67 7.958 15.813 44.867 1.00 35.11 C ATOM 533 CE1 TYR A 67 10.548 14.795 44.814 1.00 35.98 C ATOM 534 CE2 TYR A 67 9.065 16.688 44.768 1.00 37.43 C ATOM 535 CZ TYR A 67 10.357 16.166 44.726 1.00 41.70 C ATOM 536 OH TYR A 67 11.475 16.977 44.592 1.00 42.68 O ATOM 0 H TYR A 67 5.245 11.872 45.288 1.00 28.32 H new ATOM 0 HA TYR A 67 7.047 12.684 46.950 1.00 28.45 H new ATOM 0 HB2 TYR A 67 7.234 12.658 44.587 1.00 28.67 H new ATOM 0 HB3 TYR A 67 6.247 13.863 44.507 1.00 28.67 H new ATOM 0 HD1 TYR A 67 9.589 13.034 44.923 1.00 32.40 H new ATOM 0 HD2 TYR A 67 7.095 16.159 44.852 1.00 35.11 H new ATOM 0 HE1 TYR A 67 11.408 14.442 44.809 1.00 35.98 H new ATOM 0 HE2 TYR A 67 8.931 17.608 44.731 1.00 37.43 H new ATOM 0 HH TYR A 67 11.235 17.781 44.548 1.00 42.68 H new ATOM 537 N VAL A 68 4.633 14.739 46.760 1.00 35.21 N ATOM 538 CA VAL A 68 3.979 15.902 47.366 1.00 34.67 C ATOM 539 C VAL A 68 3.574 15.585 48.795 1.00 34.19 C ATOM 540 O VAL A 68 3.726 16.428 49.691 1.00 34.51 O ATOM 541 CB VAL A 68 2.765 16.398 46.501 1.00 36.68 C ATOM 542 CG1 VAL A 68 1.882 17.375 47.275 1.00 38.44 C ATOM 543 CG2 VAL A 68 3.269 17.033 45.210 1.00 36.52 C ATOM 0 H VAL A 68 4.170 14.372 46.135 1.00 35.21 H new ATOM 0 HA VAL A 68 4.613 16.636 47.391 1.00 34.67 H new ATOM 0 HB VAL A 68 2.218 15.627 46.282 1.00 36.68 H new ATOM 0 HG11 VAL A 68 1.145 17.660 46.713 1.00 38.44 H new ATOM 0 HG12 VAL A 68 1.533 16.938 48.068 1.00 38.44 H new ATOM 0 HG13 VAL A 68 2.406 18.148 47.536 1.00 38.44 H new ATOM 0 HG21 VAL A 68 2.514 17.336 44.682 1.00 36.52 H new ATOM 0 HG22 VAL A 68 3.839 17.789 45.422 1.00 36.52 H new ATOM 0 HG23 VAL A 68 3.775 16.379 44.703 1.00 36.52 H new ATOM 544 N SER A 69 3.120 14.357 49.036 1.00 32.54 N ATOM 545 CA SER A 69 2.780 13.939 50.382 1.00 31.04 C ATOM 546 C SER A 69 4.016 13.891 51.271 1.00 29.19 C ATOM 547 O SER A 69 3.958 14.281 52.441 1.00 28.11 O ATOM 548 CB SER A 69 2.016 12.597 50.389 1.00 32.13 C ATOM 549 OG SER A 69 2.891 11.472 50.413 1.00 34.21 O ATOM 0 H SER A 69 3.004 13.756 48.432 1.00 32.54 H new ATOM 0 HA SER A 69 2.180 14.605 50.752 1.00 31.04 H new ATOM 0 HB2 SER A 69 1.431 12.565 51.162 1.00 32.13 H new ATOM 0 HB3 SER A 69 1.450 12.546 49.603 1.00 32.13 H new ATOM 0 HG SER A 69 3.443 11.533 49.783 1.00 34.21 H new ATOM 550 N ILE A 70 5.137 13.452 50.710 1.00 29.43 N ATOM 551 CA ILE A 70 6.394 13.402 51.452 1.00 27.93 C ATOM 552 C ILE A 70 6.888 14.810 51.776 1.00 27.85 C ATOM 553 O ILE A 70 7.328 15.065 52.901 1.00 27.78 O ATOM 554 CB ILE A 70 7.475 12.597 50.674 1.00 26.22 C ATOM 555 CG1 ILE A 70 7.017 11.136 50.497 1.00 24.66 C ATOM 556 CG2 ILE A 70 8.813 12.643 51.393 1.00 25.20 C ATOM 557 CD1 ILE A 70 6.616 10.456 51.780 1.00 25.71 C ATOM 0 H ILE A 70 5.192 13.177 49.897 1.00 29.43 H new ATOM 0 HA ILE A 70 6.228 12.940 52.289 1.00 27.93 H new ATOM 0 HB ILE A 70 7.588 13.004 49.801 1.00 26.22 H new ATOM 0 HG12 ILE A 70 6.266 11.115 49.883 1.00 24.66 H new ATOM 0 HG13 ILE A 70 7.735 10.630 50.085 1.00 24.66 H new ATOM 0 HG21 ILE A 70 9.469 12.135 50.890 1.00 25.20 H new ATOM 0 HG22 ILE A 70 9.108 13.564 51.470 1.00 25.20 H new ATOM 0 HG23 ILE A 70 8.718 12.259 52.279 1.00 25.20 H new ATOM 0 HD11 ILE A 70 6.341 9.545 51.591 1.00 25.71 H new ATOM 0 HD12 ILE A 70 7.370 10.446 52.391 1.00 25.71 H new ATOM 0 HD13 ILE A 70 5.879 10.938 52.185 1.00 25.71 H new ATOM 558 N GLN A 71 6.817 15.731 50.820 1.00 28.62 N ATOM 559 CA GLN A 71 7.259 17.097 51.083 1.00 29.96 C ATOM 560 C GLN A 71 6.476 17.676 52.241 1.00 31.45 C ATOM 561 O GLN A 71 7.049 18.294 53.135 1.00 31.53 O ATOM 562 CB GLN A 71 7.100 18.026 49.883 1.00 31.44 C ATOM 563 CG GLN A 71 7.276 19.495 50.333 1.00 36.64 C ATOM 564 CD GLN A 71 7.290 20.509 49.218 1.00 43.75 C ATOM 565 OE1 GLN A 71 7.911 20.289 48.187 1.00 44.24 O ATOM 566 NE2 GLN A 71 6.633 21.655 49.444 1.00 44.25 N ATOM 0 H GLN A 71 6.521 15.590 50.025 1.00 28.62 H new ATOM 0 HA GLN A 71 8.205 17.040 51.289 1.00 29.96 H new ATOM 0 HB2 GLN A 71 7.756 17.806 49.204 1.00 31.44 H new ATOM 0 HB3 GLN A 71 6.225 17.904 49.482 1.00 31.44 H new ATOM 0 HG2 GLN A 71 6.558 19.719 50.946 1.00 36.64 H new ATOM 0 HG3 GLN A 71 8.106 19.569 50.829 1.00 36.64 H new ATOM 0 HE21 GLN A 71 6.209 21.769 50.183 1.00 44.25 H new ATOM 0 HE22 GLN A 71 6.636 22.277 48.850 1.00 44.25 H new ATOM 567 N GLU A 72 5.159 17.472 52.230 1.00 33.36 N ATOM 568 CA GLU A 72 4.318 17.994 53.291 1.00 35.02 C ATOM 569 C GLU A 72 4.709 17.452 54.667 1.00 32.88 C ATOM 570 O GLU A 72 4.798 18.211 55.621 1.00 34.81 O ATOM 571 CB GLU A 72 2.841 17.729 53.007 1.00 36.73 C ATOM 572 CG GLU A 72 1.965 18.866 53.515 1.00 47.50 C ATOM 573 CD GLU A 72 0.521 18.452 53.690 1.00 54.31 C ATOM 574 OE1 GLU A 72 -0.153 18.244 52.652 1.00 60.10 O ATOM 575 OE2 GLU A 72 0.080 18.324 54.860 1.00 55.68 O ATOM 0 H GLU A 72 4.740 17.036 51.619 1.00 33.36 H new ATOM 0 HA GLU A 72 4.461 18.953 53.310 1.00 35.02 H new ATOM 0 HB2 GLU A 72 2.708 17.618 52.053 1.00 36.73 H new ATOM 0 HB3 GLU A 72 2.573 16.898 53.429 1.00 36.73 H new ATOM 0 HG2 GLU A 72 2.312 19.183 54.363 1.00 47.50 H new ATOM 0 HG3 GLU A 72 2.012 19.609 52.893 1.00 47.50 H new ATOM 576 N ALA A 73 4.968 16.151 54.766 1.00 32.54 N ATOM 577 CA ALA A 73 5.371 15.548 56.037 1.00 30.37 C ATOM 578 C ALA A 73 6.707 16.098 56.521 1.00 29.96 C ATOM 579 O ALA A 73 6.898 16.365 57.714 1.00 30.04 O ATOM 580 CB ALA A 73 5.444 14.037 55.904 1.00 32.23 C ATOM 0 H ALA A 73 4.917 15.598 54.109 1.00 32.54 H new ATOM 0 HA ALA A 73 4.699 15.778 56.698 1.00 30.37 H new ATOM 0 HB1 ALA A 73 5.712 13.650 56.752 1.00 32.23 H new ATOM 0 HB2 ALA A 73 4.573 13.692 55.652 1.00 32.23 H new ATOM 0 HB3 ALA A 73 6.094 13.803 55.223 1.00 32.23 H new ATOM 581 N GLN A 74 7.631 16.287 55.587 1.00 28.00 N ATOM 582 CA GLN A 74 8.948 16.803 55.918 1.00 27.28 C ATOM 583 C GLN A 74 8.876 18.270 56.348 1.00 25.81 C ATOM 584 O GLN A 74 9.610 18.702 57.229 1.00 26.25 O ATOM 585 CB GLN A 74 9.878 16.655 54.719 1.00 26.25 C ATOM 586 CG GLN A 74 10.083 15.229 54.259 1.00 25.33 C ATOM 587 CD GLN A 74 10.866 14.368 55.243 1.00 27.94 C ATOM 588 OE1 GLN A 74 11.699 14.878 55.980 1.00 30.36 O ATOM 589 NE2 GLN A 74 10.595 13.062 55.246 1.00 29.65 N ATOM 0 H GLN A 74 7.512 16.121 54.752 1.00 28.00 H new ATOM 0 HA GLN A 74 9.297 16.289 56.663 1.00 27.28 H new ATOM 0 HB2 GLN A 74 9.521 17.173 53.981 1.00 26.25 H new ATOM 0 HB3 GLN A 74 10.740 17.038 54.943 1.00 26.25 H new ATOM 0 HG2 GLN A 74 9.217 14.821 54.104 1.00 25.33 H new ATOM 0 HG3 GLN A 74 10.549 15.237 53.408 1.00 25.33 H new ATOM 0 HE21 GLN A 74 10.001 12.745 54.711 1.00 29.65 H new ATOM 0 HE22 GLN A 74 11.014 12.537 55.783 1.00 29.65 H new ATOM 590 N VAL A 75 8.009 19.036 55.693 1.00 29.55 N ATOM 591 CA VAL A 75 7.835 20.448 56.022 1.00 29.58 C ATOM 592 C VAL A 75 7.288 20.580 57.443 1.00 31.40 C ATOM 593 O VAL A 75 7.814 21.350 58.255 1.00 31.99 O ATOM 594 CB VAL A 75 6.926 21.140 54.970 1.00 29.35 C ATOM 595 CG1 VAL A 75 6.358 22.439 55.483 1.00 30.85 C ATOM 596 CG2 VAL A 75 7.710 21.401 53.672 1.00 27.74 C ATOM 0 H VAL A 75 7.509 18.756 55.051 1.00 29.55 H new ATOM 0 HA VAL A 75 8.692 20.901 55.994 1.00 29.58 H new ATOM 0 HB VAL A 75 6.187 20.538 54.791 1.00 29.35 H new ATOM 0 HG11 VAL A 75 5.798 22.840 54.800 1.00 30.85 H new ATOM 0 HG12 VAL A 75 5.827 22.269 56.277 1.00 30.85 H new ATOM 0 HG13 VAL A 75 7.083 23.045 55.703 1.00 30.85 H new ATOM 0 HG21 VAL A 75 7.131 21.833 53.025 1.00 27.74 H new ATOM 0 HG22 VAL A 75 8.468 21.976 53.861 1.00 27.74 H new ATOM 0 HG23 VAL A 75 8.027 20.559 53.310 1.00 27.74 H new ATOM 597 N ILE A 76 6.246 19.817 57.746 1.00 33.18 N ATOM 598 CA ILE A 76 5.640 19.840 59.073 1.00 34.24 C ATOM 599 C ILE A 76 6.653 19.431 60.128 1.00 35.07 C ATOM 600 O ILE A 76 6.777 20.092 61.154 1.00 33.49 O ATOM 601 CB ILE A 76 4.386 18.948 59.144 1.00 34.84 C ATOM 602 CG1 ILE A 76 3.251 19.561 58.315 1.00 33.43 C ATOM 603 CG2 ILE A 76 3.933 18.757 60.613 1.00 36.16 C ATOM 604 CD1 ILE A 76 2.043 18.657 58.136 1.00 35.21 C ATOM 0 H ILE A 76 5.871 19.275 57.194 1.00 33.18 H new ATOM 0 HA ILE A 76 5.357 20.751 59.251 1.00 34.24 H new ATOM 0 HB ILE A 76 4.608 18.078 58.776 1.00 34.84 H new ATOM 0 HG12 ILE A 76 2.964 20.385 58.739 1.00 33.43 H new ATOM 0 HG13 ILE A 76 3.596 19.798 57.440 1.00 33.43 H new ATOM 0 HG21 ILE A 76 3.144 18.194 60.638 1.00 36.16 H new ATOM 0 HG22 ILE A 76 4.646 18.337 61.120 1.00 36.16 H new ATOM 0 HG23 ILE A 76 3.726 19.621 61.003 1.00 36.16 H new ATOM 0 HD11 ILE A 76 1.373 19.114 57.604 1.00 35.21 H new ATOM 0 HD12 ILE A 76 2.313 17.842 57.685 1.00 35.21 H new ATOM 0 HD13 ILE A 76 1.671 18.438 59.005 1.00 35.21 H new ATOM 605 N TYR A 77 7.419 18.432 59.918 1.00 35.31 N ATOM 606 CA TYR A 77 8.400 17.948 60.883 1.00 36.86 C ATOM 607 C TYR A 77 9.483 18.992 61.154 1.00 36.62 C ATOM 608 O TYR A 77 10.039 19.035 62.251 1.00 36.68 O ATOM 609 CB TYR A 77 9.035 16.644 60.384 1.00 37.48 C ATOM 610 CG TYR A 77 9.986 15.987 61.365 1.00 38.43 C ATOM 611 CD1 TYR A 77 9.515 15.112 62.342 1.00 36.57 C ATOM 612 CD2 TYR A 77 11.357 16.236 61.311 1.00 39.76 C ATOM 613 CE1 TYR A 77 10.385 14.499 63.241 1.00 40.56 C ATOM 614 CE2 TYR A 77 12.235 15.630 62.207 1.00 41.59 C ATOM 615 CZ TYR A 77 11.744 14.762 63.169 1.00 43.20 C ATOM 616 OH TYR A 77 12.623 13.986 63.891 1.00 46.81 O ATOM 0 H TYR A 77 7.405 17.978 59.188 1.00 35.31 H new ATOM 0 HA TYR A 77 7.936 17.778 61.718 1.00 36.86 H new ATOM 0 HB2 TYR A 77 8.328 16.016 60.168 1.00 37.48 H new ATOM 0 HB3 TYR A 77 9.514 16.826 59.560 1.00 37.48 H new ATOM 0 HD1 TYR A 77 8.604 14.934 62.395 1.00 36.57 H new ATOM 0 HD2 TYR A 77 11.691 16.817 60.666 1.00 39.76 H new ATOM 0 HE1 TYR A 77 10.055 13.916 63.886 1.00 40.56 H new ATOM 0 HE2 TYR A 77 13.147 15.807 62.160 1.00 41.59 H new ATOM 0 HH TYR A 77 13.408 14.252 63.756 1.00 46.81 H new ATOM 617 N ALA A 78 9.989 19.578 60.073 1.00 36.79 N ATOM 618 CA ALA A 78 11.039 20.587 60.156 1.00 37.14 C ATOM 619 C ALA A 78 10.587 21.909 60.776 1.00 38.16 C ATOM 620 O ALA A 78 11.418 22.703 61.223 1.00 39.75 O ATOM 621 CB ALA A 78 11.636 20.832 58.777 1.00 36.37 C ATOM 0 H ALA A 78 9.733 19.402 59.271 1.00 36.79 H new ATOM 0 HA ALA A 78 11.711 20.227 60.756 1.00 37.14 H new ATOM 0 HB1 ALA A 78 12.333 21.504 58.841 1.00 36.37 H new ATOM 0 HB2 ALA A 78 12.014 20.006 58.436 1.00 36.37 H new ATOM 0 HB3 ALA A 78 10.942 21.143 58.174 1.00 36.37 H new ATOM 622 N THR A 79 9.280 22.153 60.783 1.00 40.05 N ATOM 623 CA THR A 79 8.740 23.391 61.340 1.00 41.57 C ATOM 624 C THR A 79 8.060 23.233 62.701 1.00 45.70 C ATOM 625 O THR A 79 7.735 24.234 63.346 1.00 46.79 O ATOM 626 CB THR A 79 7.765 24.079 60.351 1.00 40.83 C ATOM 627 OG1 THR A 79 6.897 23.105 59.757 1.00 36.18 O ATOM 628 CG2 THR A 79 8.541 24.785 59.250 1.00 38.62 C ATOM 0 H THR A 79 8.687 21.614 60.470 1.00 40.05 H new ATOM 0 HA THR A 79 9.519 23.951 61.483 1.00 41.57 H new ATOM 0 HB THR A 79 7.239 24.728 60.844 1.00 40.83 H new ATOM 0 HG1 THR A 79 7.256 22.795 59.064 1.00 36.18 H new ATOM 0 HG21 THR A 79 7.920 25.211 58.638 1.00 38.62 H new ATOM 0 HG22 THR A 79 9.120 25.457 59.642 1.00 38.62 H new ATOM 0 HG23 THR A 79 9.078 24.138 58.766 1.00 38.62 H new ATOM 629 N THR A 80 8.124 22.023 63.249 1.00 50.79 N ATOM 630 CA THR A 80 7.519 21.728 64.546 1.00 55.30 C ATOM 631 C THR A 80 8.587 21.458 65.610 1.00 58.07 C ATOM 632 O THR A 80 9.690 21.007 65.293 1.00 57.95 O ATOM 633 CB THR A 80 6.543 20.526 64.449 1.00 56.08 C ATOM 634 OG1 THR A 80 5.449 20.861 63.584 1.00 58.45 O ATOM 635 CG2 THR A 80 5.989 20.159 65.821 1.00 58.58 C ATOM 0 H THR A 80 8.517 21.352 62.882 1.00 50.79 H new ATOM 0 HA THR A 80 7.014 22.512 64.813 1.00 55.30 H new ATOM 0 HB THR A 80 7.034 19.768 64.094 1.00 56.08 H new ATOM 0 HG1 THR A 80 5.666 20.710 62.787 1.00 58.45 H new ATOM 0 HG21 THR A 80 5.383 19.407 65.735 1.00 58.58 H new ATOM 0 HG22 THR A 80 6.720 19.919 66.412 1.00 58.58 H new ATOM 0 HG23 THR A 80 5.511 20.918 66.191 1.00 58.58 H new ATOM 636 N SER A 81 8.316 21.889 66.841 1.00 60.75 N ATOM 637 CA SER A 81 9.247 21.688 67.949 1.00 62.77 C ATOM 638 C SER A 81 9.559 20.213 68.187 1.00 63.63 C ATOM 639 O SER A 81 8.658 19.374 68.262 1.00 65.12 O ATOM 640 CB SER A 81 8.717 22.330 69.234 1.00 63.10 C ATOM 641 OG SER A 81 8.871 23.739 69.211 1.00 63.03 O ATOM 642 OXT SER A 81 10.722 19.856 68.349 1.00 63.85 O ATOM 0 H SER A 81 7.593 22.303 67.056 1.00 60.75 H new ATOM 0 HA SER A 81 10.076 22.124 67.697 1.00 62.77 H new ATOM 0 HB2 SER A 81 7.780 22.107 69.346 1.00 63.10 H new ATOM 0 HB3 SER A 81 9.189 21.964 69.999 1.00 63.10 H new ATOM 0 HG SER A 81 8.572 24.065 69.925 1.00 63.03 H new TER 643 SER A 81 HETATM 644 ZN ZN A 100 5.669 6.865 27.310 1.00 37.16 ZN HETATM 645 O HOH A 101 -2.914 8.154 33.667 1.00 90.61 O HETATM 646 O HOH A 102 -4.387 19.111 23.885 1.00 76.69 O HETATM 647 O HOH A 103 -4.056 12.730 34.911 1.00 56.05 O HETATM 648 O HOH A 104 5.517 5.678 39.727 1.00 50.96 O HETATM 649 O HOH A 105 8.659 22.343 37.799 1.00 63.30 O HETATM 650 O HOH A 106 -9.337 6.242 23.325 1.00 68.03 O HETATM 651 O HOH A 107 8.514 24.262 35.630 1.00 71.25 O HETATM 652 O HOH A 108 2.068 2.597 33.720 1.00 63.48 O HETATM 653 O HOH A 109 10.301 18.127 64.791 1.00 77.40 O HETATM 654 O HOH A 110 19.207 13.105 28.671 1.00 74.34 O HETATM 655 O HOH A 111 10.308 19.599 43.117 1.00 73.01 O HETATM 656 O HOH A 112 4.528 15.757 19.357 1.00 71.32 O HETATM 657 O HOH A 113 2.033 22.579 20.388 1.00 89.40 O HETATM 658 O HOH A 114 -2.272 12.999 17.174 1.00 81.98 O HETATM 659 O HOH A 115 2.375 19.350 23.183 1.00 84.49 O HETATM 660 O HOH A 116 2.250 19.132 50.313 1.00 98.46 O HETATM 661 O HOH A 117 9.032 18.824 46.946 1.00 74.33 O HETATM 662 O HOH A 118 -4.401 5.825 19.722 1.00 84.93 O HETATM 663 O HOH A 119 13.240 21.205 68.567 1.00 84.72 O HETATM 664 O HOH A 120 16.110 19.764 18.709 1.00 96.22 O HETATM 665 O HOH A 121 -2.611 24.956 26.103 1.00 89.53 O HETATM 666 O HOH A 122 -0.722 11.429 48.410 1.00 92.30 O HETATM 667 O HOH A 123 13.889 16.325 55.811 1.00 76.97 O HETATM 668 O HOH A 124 11.095 3.106 26.502 1.00 66.01 O HETATM 669 O HOH A 125 3.448 3.607 39.616 1.00 89.93 O HETATM 670 O HOH A 126 7.272 10.967 15.674 1.00 90.84 O HETATM 671 O HOH A 127 0.505 8.271 44.201 1.00 63.98 O HETATM 672 O HOH A 128 14.395 22.680 61.089 1.00 57.97 O HETATM 673 O HOH A 129 -2.187 29.657 25.873 1.00 72.40 O HETATM 674 O HOH A 130 7.086 1.616 32.377 1.00 81.89 O HETATM 675 O HOH A 131 13.814 19.890 34.383 1.00 86.24 O HETATM 676 O HOH A 132 -5.611 5.646 32.880 1.00 76.11 O HETATM 677 O HOH A 133 2.995 9.509 52.422 1.00 76.29 O HETATM 678 O HOH A 134 3.017 5.911 22.593 1.00 92.04 O HETATM 679 O HOH A 135 10.939 27.230 24.442 1.00 81.68 O HETATM 680 O HOH A 136 3.191 26.519 21.460 1.00 99.55 O HETATM 681 O HOH A 137 -1.524 3.517 32.315 1.00 76.66 O HETATM 682 O HOH A 138 5.617 17.448 63.962 1.00 88.16 O HETATM 683 O HOH A 139 1.030 4.765 43.012 1.00 84.79 O HETATM 684 O HOH A 140 5.927 2.544 27.239 1.00 76.11 O HETATM 685 O HOH A 141 -2.051 8.847 38.098 1.00 88.77 O HETATM 686 O HOH A 142 8.966 19.098 72.583 1.00 85.19 O HETATM 687 O HOH A 143 12.361 6.052 19.758 1.00 89.74 O HETATM 688 O HOH A 144 -2.228 2.421 38.528 1.00 87.34 O HETATM 689 O HOH A 145 0.385 24.006 27.199 1.00 78.61 O HETATM 690 O HOH A 146 11.556 17.089 57.937 1.00 69.99 O HETATM 691 O HOH A 147 0.602 25.020 37.284 1.00 91.85 O HETATM 692 O HOH A 148 -3.151 6.487 38.364 1.00 87.28 O HETATM 693 O HOH A 149 2.334 16.716 18.256 1.00 75.37 O HETATM 694 O HOH A 150 1.628 14.232 54.161 1.00 72.05 O HETATM 695 O HOH A 151 3.903 31.001 34.266 1.00 83.60 O HETATM 696 O HOH A 152 11.253 12.666 16.859 1.00 84.77 O HETATM 697 O HOH A 153 0.354 17.688 19.388 1.00 95.71 O HETATM 698 O HOH A 154 -2.532 17.997 51.721 1.00 86.09 O HETATM 699 O HOH A 155 2.673 10.273 13.485 1.00 80.18 O HETATM 700 O HOH A 156 12.361 25.391 32.181 1.00 91.50 O CONECT 22 644 CONECT 47 644 CONECT 410 644 CONECT 431 644 CONECT 644 22 47 410 431 END