HEADER ISOMERASE 30-APR-07 2PPN TITLE CRYSTAL STRUCTURE OF FKBP12 COMPND MOL_ID: 1; COMPND 2 MOLECULE: FK506-BINDING PROTEIN 1A; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: FKBP12; COMPND 5 SYNONYM: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE, PPIASE, COMPND 6 ROTAMASE, 12 KDA FKBP, FKBP-12, IMMUNOPHILIN FKBP12; COMPND 7 EC: 5.2.1.8; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: FKBP1A, FKBP1, FKBP12; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS HIGH RESOLUTION PROTEIN STRUCTURE, ISOMERASE EXPDTA X-RAY DIFFRACTION AUTHOR S.SZEP,S.PARK,G.D.VANDUYNE,J.G.SAVEN REVDAT 3 31-MAR-10 2PPN 1 JRNL REVDAT 2 24-FEB-09 2PPN 1 VERSN REVDAT 1 27-MAY-08 2PPN 0 JRNL AUTH S.SZEP,S.PARK,E.T.BODER,G.D.VAN DUYNE,J.G.SAVEN JRNL TITL STRUCTURAL COUPLING BETWEEN FKBP12 AND BURIED JRNL TITL 2 WATER. JRNL REF PROTEINS V. 74 603 2009 JRNL REFN ISSN 0887-3585 JRNL PMID 18704951 JRNL DOI 10.1002/PROT.22176 REMARK 2 REMARK 2 RESOLUTION. 0.92 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELXL-97 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.92 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 98.6 REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.213 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.209 REMARK 3 FREE R VALUE (NO CUTOFF) : 0.199 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 3561 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 61906 REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 963 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 118 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : 0.006 REMARK 3 ANGLE DISTANCES (A) : 1.152 REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 USED ANISOTROPIC B FACTOR REMARK 3 REFINEMENT IN SHELX REMARK 4 REMARK 4 2PPN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-MAY-07. REMARK 100 THE RCSB ID CODE IS RCSB042645. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 23-NOV-05 REMARK 200 TEMPERATURE (KELVIN) : 200 REMARK 200 PH : 7.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 8.2.2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.98 REMARK 200 MONOCHROMATOR : SI 111 CHANNEL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 61906 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.920 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 8.900 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.4 REMARK 200 DATA REDUNDANCY : 3.300 REMARK 200 R MERGE (I) : 0.07900 REMARK 200 R SYM (I) : 0.07900 REMARK 200 FOR THE DATA SET : 8.9000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.92 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 0.97 REMARK 200 COMPLETENESS FOR SHELL (%) : 96.4 REMARK 200 DATA REDUNDANCY IN SHELL : 2.40 REMARK 200 R MERGE FOR SHELL (I) : 0.18000 REMARK 200 R SYM FOR SHELL (I) : 0.18000 REMARK 200 FOR SHELL : 5.500 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP/ CCP4 REMARK 200 STARTING MODEL: DMSO BOUND WILD TYPE FKBP12 STRUCTURE FROM PDB REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 45.36 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.25 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.9-2.1 M SODIUM MALEONATE 50 MM REMARK 280 DMSO SLOW BUFFER EXCHANGE INTO 2.5 M SODIUM MALEONEATE NO REMARK 280 DMSO, IN 10 MINUTE STEPS FOR FREEZING, PH 7.0, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 31.35000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 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: MONOMERIC 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 ARG A 40 CZ ARG A 40 NH2 0.111 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 13 NE - CZ - NH2 ANGL. DEV. = -3.9 DEGREES REMARK 500 GLU A 31 OE1 - CD - OE2 ANGL. DEV. = 8.5 DEGREES REMARK 500 ARG A 40 NE - CZ - NH1 ANGL. DEV. = -8.8 DEGREES REMARK 500 ARG A 40 NE - CZ - NH2 ANGL. DEV. = 11.5 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 ARG A 13 -32.94 -136.33 REMARK 500 ALA A 81 -111.46 -132.83 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2PPO RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF E60A MUTANT OF FKBP12 REMARK 900 RELATED ID: 2PPP RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF E60Q MUTANT OF FKBP12 DBREF 2PPN A 1 107 UNP P62942 FKB1A_HUMAN 2 108 SEQRES 1 A 107 GLY VAL GLN VAL GLU THR ILE SER PRO GLY ASP GLY ARG SEQRES 2 A 107 THR PHE PRO LYS ARG GLY GLN THR CYS VAL VAL HIS TYR SEQRES 3 A 107 THR GLY MET LEU GLU ASP GLY LYS LYS PHE ASP SER SER SEQRES 4 A 107 ARG ASP ARG ASN LYS PRO PHE LYS PHE MET LEU GLY LYS SEQRES 5 A 107 GLN GLU VAL ILE ARG GLY TRP GLU GLU GLY VAL ALA GLN SEQRES 6 A 107 MET SER VAL GLY GLN ARG ALA LYS LEU THR ILE SER PRO SEQRES 7 A 107 ASP TYR ALA TYR GLY ALA THR GLY HIS PRO GLY ILE ILE SEQRES 8 A 107 PRO PRO HIS ALA THR LEU VAL PHE ASP VAL GLU LEU LEU SEQRES 9 A 107 LYS LEU GLU FORMUL 2 HOH *118(H2 O) HELIX 1 1 SER A 39 ASN A 43 1 5 HELIX 2 2 ILE A 56 ALA A 64 1 9 HELIX 3 3 PRO A 78 ALA A 81 5 4 SHEET 1 A 5 VAL A 2 SER A 8 0 SHEET 2 A 5 ARG A 71 ILE A 76 -1 O LYS A 73 N GLU A 5 SHEET 3 A 5 LEU A 97 GLU A 107 -1 O LEU A 97 N ILE A 76 SHEET 4 A 5 THR A 21 LEU A 30 -1 N HIS A 25 O GLU A 102 SHEET 5 A 5 LYS A 35 SER A 38 -1 O ASP A 37 N GLY A 28 SHEET 1 B 5 VAL A 2 SER A 8 0 SHEET 2 B 5 ARG A 71 ILE A 76 -1 O LYS A 73 N GLU A 5 SHEET 3 B 5 LEU A 97 GLU A 107 -1 O LEU A 97 N ILE A 76 SHEET 4 B 5 THR A 21 LEU A 30 -1 N HIS A 25 O GLU A 102 SHEET 5 B 5 PHE A 46 MET A 49 -1 O PHE A 48 N CYS A 22 CRYST1 28.767 62.700 32.277 90.00 113.66 90.00 P 1 21 1 2 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 0.034762 0.000000 0.015231 0.00000 SCALE2 0.000000 0.015949 0.000000 0.00000 SCALE3 0.000000 0.000000 0.033825 0.00000 ATOM 1 N GLY A 1 1.695 13.847 5.750 1.00 6.87 N ATOM 2 CA GLY A 1 2.198 13.022 4.667 1.00 7.05 C ATOM 3 C GLY A 1 1.497 11.694 4.528 1.00 6.22 C ATOM 4 O GLY A 1 1.242 11.230 3.420 1.00 6.31 O ATOM 5 N VAL A 2 1.165 11.074 5.660 1.00 6.50 N ATOM 6 CA VAL A 2 0.292 9.898 5.677 1.00 5.90 C ATOM 7 C VAL A 2 -0.692 10.087 6.826 1.00 6.40 C ATOM 8 O VAL A 2 -0.324 10.499 7.924 1.00 8.57 O ATOM 9 CB VAL A 2 1.029 8.558 5.764 1.00 6.54 C ATOM 10 CG1 VAL A 2 2.003 8.474 6.947 1.00 7.73 C ATOM 11 CG2 VAL A 2 0.085 7.369 5.743 1.00 6.84 C ATOM 12 N GLN A 3 -1.966 9.769 6.549 1.00 6.44 N ATOM 13 CA GLN A 3 -3.027 9.749 7.554 1.00 7.40 C ATOM 14 C GLN A 3 -3.573 8.321 7.588 1.00 7.18 C ATOM 15 O GLN A 3 -3.870 7.738 6.572 1.00 8.53 O ATOM 16 CB GLN A 3 -4.094 10.764 7.159 1.00 10.87 C ATOM 17 CG GLN A 3 -3.591 12.201 7.111 1.00 14.13 C ATOM 18 CD GLN A 3 -4.685 13.021 6.370 1.00 17.97 C ATOM 19 OE1 GLN A 3 -4.622 13.370 5.140 1.00 20.21 O ATOM 20 NE2 GLN A 3 -5.769 13.268 7.081 1.00 21.26 N ATOM 21 N VAL A 4 -3.671 7.775 8.815 1.00 7.20 N ATOM 22 CA VAL A 4 -4.107 6.434 9.049 1.00 7.12 C ATOM 23 C VAL A 4 -5.533 6.481 9.632 1.00 8.06 C ATOM 24 O VAL A 4 -5.796 7.220 10.591 1.00 10.54 O ATOM 25 CB VAL A 4 -3.127 5.692 9.982 1.00 8.54 C ATOM 26 CG1 VAL A 4 -3.610 4.293 10.281 1.00 10.03 C ATOM 27 CG2 VAL A 4 -1.727 5.675 9.406 1.00 11.02 C ATOM 28 N AGLU A 5 -6.450 5.704 9.068 0.84 7.02 N ATOM 29 N BGLU A 5 -6.445 5.685 9.087 0.16 7.76 N ATOM 30 CA AGLU A 5 -7.802 5.569 9.600 0.84 7.60 C ATOM 31 CA BGLU A 5 -7.797 5.572 9.633 0.16 7.96 C ATOM 32 C AGLU A 5 -8.068 4.084 9.738 0.84 7.07 C ATOM 33 C BGLU A 5 -8.200 4.103 9.694 0.16 7.24 C ATOM 34 O AGLU A 5 -7.955 3.318 8.764 0.84 10.01 O ATOM 35 O BGLU A 5 -8.271 3.439 8.655 0.16 5.97 O ATOM 36 CB AGLU A 5 -8.847 6.211 8.698 0.84 8.88 C ATOM 37 CB BGLU A 5 -8.780 6.390 8.796 0.16 10.38 C ATOM 38 CG AGLU A 5 -8.861 7.699 8.572 0.84 15.03 C ATOM 39 CG BGLU A 5 -8.340 7.829 8.602 0.16 13.58 C ATOM 40 CD AGLU A 5 -10.069 8.174 7.736 0.84 20.48 C ATOM 41 CD BGLU A 5 -9.118 8.843 9.405 0.16 15.88 C ATOM 42 OE1AGLU A 5 -10.131 9.375 7.362 0.84 28.18 O ATOM 43 OE1BGLU A 5 -9.675 8.496 10.466 0.16 17.03 O ATOM 44 OE2AGLU A 5 -10.994 7.369 7.430 0.84 21.21 O ATOM 45 OE2BGLU A 5 -9.161 10.001 8.931 0.16 15.87 O ATOM 46 N THR A 6 -8.446 3.609 10.901 1.00 6.69 N ATOM 47 CA THR A 6 -8.640 2.188 11.137 1.00 6.55 C ATOM 48 C THR A 6 -9.947 1.711 10.526 1.00 6.47 C ATOM 49 O THR A 6 -11.003 2.296 10.746 1.00 8.31 O ATOM 50 CB THR A 6 -8.601 1.927 12.647 1.00 7.93 C ATOM 51 OG1 THR A 6 -7.254 2.215 13.066 1.00 8.83 O ATOM 52 CG2 THR A 6 -8.912 0.466 12.953 1.00 8.76 C ATOM 53 N ILE A 7 -9.841 0.605 9.810 1.00 6.36 N ATOM 54 CA ILE A 7 -10.952 -0.207 9.288 1.00 7.27 C ATOM 55 C ILE A 7 -11.317 -1.317 10.280 1.00 7.89 C ATOM 56 O ILE A 7 -12.503 -1.510 10.529 1.00 12.16 O ATOM 57 CB ILE A 7 -10.597 -0.784 7.904 1.00 7.86 C ATOM 58 CG1 ILE A 7 -10.353 0.360 6.872 1.00 8.30 C ATOM 59 CG2 ILE A 7 -11.635 -1.764 7.370 1.00 10.27 C ATOM 60 CD1 ILE A 7 -9.725 -0.139 5.573 1.00 10.32 C ATOM 61 N ASER A 8 -10.323 -2.019 10.780 0.33 6.59 N ATOM 62 N BSER A 8 -10.329 -2.039 10.786 0.67 6.84 N ATOM 63 CA ASER A 8 -10.491 -3.093 11.741 0.33 8.44 C ATOM 64 CA BSER A 8 -10.583 -3.087 11.767 0.67 6.75 C ATOM 65 C ASER A 8 -9.388 -3.006 12.776 0.33 7.17 C ATOM 66 C BSER A 8 -9.450 -3.069 12.760 0.67 7.30 C ATOM 67 O ASER A 8 -8.218 -2.892 12.405 0.33 6.38 O ATOM 68 O BSER A 8 -8.281 -3.080 12.359 0.67 7.30 O ATOM 69 CB ASER A 8 -10.458 -4.463 11.054 0.33 10.00 C ATOM 70 CB BSER A 8 -10.698 -4.430 11.030 0.67 7.37 C ATOM 71 OG ASER A 8 -9.141 -4.760 10.643 0.33 17.05 O ATOM 72 OG BSER A 8 -11.176 -5.429 11.909 0.67 8.23 O ATOM 73 N PRO A 9 -9.718 -3.033 14.066 1.00 8.02 N ATOM 74 CA PRO A 9 -8.604 -2.933 15.017 1.00 8.92 C ATOM 75 C PRO A 9 -7.702 -4.144 15.075 1.00 8.51 C ATOM 76 O PRO A 9 -8.125 -5.280 14.896 1.00 10.65 O ATOM 77 CB PRO A 9 -9.349 -2.787 16.398 1.00 11.06 C ATOM 78 CG PRO A 9 -10.665 -3.468 16.121 1.00 14.29 C ATOM 79 CD PRO A 9 -11.036 -3.063 14.714 1.00 10.18 C ATOM 80 N GLY A 10 -6.422 -3.857 15.340 1.00 8.76 N ATOM 81 CA GLY A 10 -5.458 -4.898 15.640 1.00 9.60 C ATOM 82 C GLY A 10 -5.411 -5.198 17.122 1.00 9.23 C ATOM 83 O GLY A 10 -6.334 -4.897 17.874 1.00 10.68 O ATOM 84 N ASP A 11 -4.280 -5.724 17.589 1.00 9.73 N ATOM 85 CA ASP A 11 -4.159 -6.085 18.980 1.00 11.03 C ATOM 86 C ASP A 11 -3.879 -4.824 19.819 1.00 12.11 C ATOM 87 O ASP A 11 -3.965 -4.877 21.064 1.00 14.91 O ATOM 88 CB ASP A 11 -3.168 -7.258 19.241 1.00 11.93 C ATOM 89 CG ASP A 11 -1.725 -6.894 19.093 1.00 11.96 C ATOM 90 OD1 ASP A 11 -0.892 -7.753 19.425 1.00 17.36 O ATOM 91 OD2 ASP A 11 -1.351 -5.727 18.760 1.00 11.22 O ATOM 92 N GLY A 12 -3.494 -3.703 19.194 1.00 11.09 N ATOM 93 CA GLY A 12 -3.206 -2.461 19.896 1.00 12.77 C ATOM 94 C GLY A 12 -1.921 -2.498 20.749 1.00 14.36 C ATOM 95 O GLY A 12 -1.711 -1.574 21.511 1.00 19.53 O ATOM 96 N ARG A 13 -1.102 -3.498 20.533 1.00 13.66 N ATOM 97 CA ARG A 13 0.094 -3.686 21.348 1.00 14.89 C ATOM 98 C ARG A 13 1.343 -4.042 20.548 1.00 13.27 C ATOM 99 O ARG A 13 2.430 -3.713 21.006 1.00 15.33 O ATOM 100 CB ARG A 13 -0.156 -4.818 22.365 1.00 20.86 C ATOM 101 CG ARG A 13 -1.242 -4.447 23.345 1.00 22.97 C ATOM 102 CD ARG A 13 -1.723 -5.493 24.296 1.00 28.14 C ATOM 103 NE ARG A 13 -2.724 -4.811 25.146 1.00 33.11 N ATOM 104 CZ ARG A 13 -2.443 -4.325 26.356 1.00 35.71 C ATOM 105 NH1 ARG A 13 -3.357 -3.712 27.086 1.00 32.21 N ATOM 106 NH2 ARG A 13 -1.192 -4.486 26.783 1.00 38.95 N ATOM 107 N THR A 14 1.217 -4.764 19.454 1.00 11.09 N ATOM 108 CA THR A 14 2.392 -5.284 18.745 1.00 10.63 C ATOM 109 C THR A 14 2.588 -4.453 17.484 1.00 8.76 C ATOM 110 O THR A 14 1.894 -4.677 16.478 1.00 9.89 O ATOM 111 CB THR A 14 2.185 -6.743 18.370 1.00 11.62 C ATOM 112 OG1 THR A 14 1.777 -7.539 19.493 1.00 13.24 O ATOM 113 CG2 THR A 14 3.495 -7.370 17.846 1.00 13.28 C ATOM 114 N PHE A 15 3.510 -3.511 17.539 1.00 9.03 N ATOM 115 CA PHE A 15 3.782 -2.596 16.447 1.00 8.18 C ATOM 116 C PHE A 15 5.161 -2.935 15.868 1.00 7.96 C ATOM 117 O PHE A 15 6.049 -3.394 16.572 1.00 9.53 O ATOM 118 CB PHE A 15 3.777 -1.124 16.910 1.00 9.30 C ATOM 119 CG PHE A 15 2.451 -0.689 17.467 1.00 9.39 C ATOM 120 CD1 PHE A 15 1.504 -0.053 16.661 1.00 8.67 C ATOM 121 CD2 PHE A 15 2.105 -0.898 18.785 1.00 11.16 C ATOM 122 CE1 PHE A 15 0.302 0.336 17.150 1.00 9.85 C ATOM 123 CE2 PHE A 15 0.863 -0.531 19.302 1.00 11.84 C ATOM 124 CZ PHE A 15 -0.058 0.112 18.471 1.00 10.63 C ATOM 125 N PRO A 16 5.362 -2.720 14.576 1.00 7.92 N ATOM 126 CA PRO A 16 6.651 -3.056 13.979 1.00 7.90 C ATOM 127 C PRO A 16 7.836 -2.266 14.542 1.00 7.95 C ATOM 128 O PRO A 16 7.705 -1.094 14.867 1.00 14.35 O ATOM 129 CB PRO A 16 6.455 -2.706 12.492 1.00 11.81 C ATOM 130 CG PRO A 16 5.027 -2.514 12.262 1.00 9.38 C ATOM 131 CD PRO A 16 4.410 -2.176 13.578 1.00 8.34 C ATOM 132 N ALYS A 17 8.952 -2.950 14.619 0.41 8.24 N ATOM 133 N BLYS A 17 8.959 -2.925 14.620 0.59 7.04 N ATOM 134 CA ALYS A 17 10.243 -2.351 14.955 0.41 8.11 C ATOM 135 CA BLYS A 17 10.257 -2.299 14.973 0.59 8.46 C ATOM 136 C ALYS A 17 11.076 -2.299 13.681 0.41 7.94 C ATOM 137 C BLYS A 17 11.093 -2.207 13.712 0.59 7.84 C ATOM 138 O ALYS A 17 10.937 -3.132 12.778 0.41 7.61 O ATOM 139 O BLYS A 17 10.944 -3.039 12.791 0.59 8.07 O ATOM 140 CB ALYS A 17 11.065 -3.142 15.975 0.41 8.68 C ATOM 141 CB BLYS A 17 11.001 -3.125 16.036 0.59 9.48 C ATOM 142 CG ALYS A 17 10.385 -3.287 17.317 0.41 10.23 C ATOM 143 CG BLYS A 17 10.224 -3.170 17.344 0.59 10.10 C ATOM 144 CD ALYS A 17 11.311 -3.826 18.383 0.41 13.02 C ATOM 145 CD BLYS A 17 10.833 -4.005 18.447 0.59 13.41 C ATOM 146 CE ALYS A 17 10.601 -4.299 19.641 0.41 14.54 C ATOM 147 CE BLYS A 17 9.799 -4.700 19.343 0.59 16.29 C ATOM 148 NZ ALYS A 17 11.558 -4.459 20.795 0.41 18.69 N ATOM 149 NZ BLYS A 17 8.870 -3.713 19.948 0.59 21.40 N ATOM 150 N AARG A 18 11.981 -1.333 13.664 0.45 9.58 N ATOM 151 N BARG A 18 12.007 -1.254 13.642 0.55 9.23 N ATOM 152 CA AARG A 18 12.823 -1.225 12.484 0.45 11.32 C ATOM 153 CA BARG A 18 12.922 -1.116 12.511 0.55 10.11 C ATOM 154 C AARG A 18 13.610 -2.487 12.249 0.45 8.06 C ATOM 155 C BARG A 18 13.617 -2.436 12.233 0.55 9.69 C ATOM 156 O AARG A 18 14.159 -3.128 13.137 0.45 12.20 O ATOM 157 O BARG A 18 14.126 -3.073 13.157 0.55 8.44 O ATOM 158 CB AARG A 18 13.749 -0.014 12.683 0.45 14.97 C ATOM 159 CB BARG A 18 13.955 -0.038 12.881 0.55 14.06 C ATOM 160 CG AARG A 18 13.162 1.034 11.750 0.45 17.01 C ATOM 161 CG BARG A 18 13.533 1.368 12.494 0.55 17.65 C ATOM 162 CD AARG A 18 14.267 1.933 11.256 0.45 12.62 C ATOM 163 CD BARG A 18 13.596 1.502 10.989 0.55 18.13 C ATOM 164 NE AARG A 18 13.727 2.916 10.342 0.45 14.25 N ATOM 165 NE BARG A 18 14.804 2.229 10.557 0.55 14.26 N ATOM 166 CZ AARG A 18 14.399 3.591 9.443 0.45 13.69 C ATOM 167 CZ BARG A 18 14.622 3.293 9.778 0.55 12.60 C ATOM 168 NH1AARG A 18 15.712 3.383 9.348 0.45 12.71 N ATOM 169 NH1BARG A 18 13.372 3.638 9.448 0.55 12.29 N ATOM 170 NH2AARG A 18 13.829 4.474 8.640 0.45 16.77 N ATOM 171 NH2BARG A 18 15.753 3.900 9.431 0.55 16.79 N ATOM 172 N GLY A 19 13.640 -2.834 10.951 1.00 9.19 N ATOM 173 CA GLY A 19 14.328 -4.024 10.560 1.00 9.82 C ATOM 174 C GLY A 19 13.455 -5.260 10.526 1.00 8.78 C ATOM 175 O GLY A 19 13.870 -6.278 9.958 1.00 10.53 O ATOM 176 N GLN A 20 12.258 -5.198 11.136 1.00 7.55 N ATOM 177 CA GLN A 20 11.361 -6.365 11.027 1.00 7.18 C ATOM 178 C GLN A 20 10.714 -6.387 9.653 1.00 6.89 C ATOM 179 O GLN A 20 10.525 -5.359 8.981 1.00 8.26 O ATOM 180 CB GLN A 20 10.259 -6.294 12.107 1.00 7.36 C ATOM 181 CG GLN A 20 10.809 -6.491 13.497 1.00 8.08 C ATOM 182 CD GLN A 20 9.676 -6.682 14.503 1.00 8.93 C ATOM 183 OE1 GLN A 20 8.927 -5.758 14.755 1.00 10.06 O ATOM 184 NE2 GLN A 20 9.511 -7.894 14.989 1.00 11.26 N ATOM 185 N THR A 21 10.372 -7.580 9.231 1.00 7.07 N ATOM 186 CA THR A 21 9.630 -7.799 7.991 1.00 7.19 C ATOM 187 C THR A 21 8.127 -7.732 8.315 1.00 6.49 C ATOM 188 O THR A 21 7.602 -8.462 9.127 1.00 8.04 O ATOM 189 CB THR A 21 9.977 -9.147 7.355 1.00 9.21 C ATOM 190 OG1 THR A 21 11.341 -9.076 6.955 1.00 12.42 O ATOM 191 CG2 THR A 21 9.119 -9.419 6.128 1.00 11.01 C ATOM 192 N CYS A 22 7.486 -6.753 7.678 1.00 6.29 N ATOM 193 CA CYS A 22 6.044 -6.563 7.741 1.00 6.01 C ATOM 194 C CYS A 22 5.387 -7.401 6.636 1.00 5.83 C ATOM 195 O CYS A 22 5.762 -7.209 5.461 1.00 7.21 O ATOM 196 CB CYS A 22 5.694 -5.097 7.593 1.00 6.90 C ATOM 197 SG CYS A 22 6.371 -4.050 8.907 1.00 8.56 S ATOM 198 N VAL A 23 4.450 -8.225 7.033 1.00 5.78 N ATOM 199 CA VAL A 23 3.714 -9.063 6.070 1.00 5.67 C ATOM 200 C VAL A 23 2.304 -8.498 6.002 1.00 5.41 C ATOM 201 O VAL A 23 1.595 -8.456 7.024 1.00 5.89 O ATOM 202 CB VAL A 23 3.726 -10.528 6.476 1.00 6.27 C ATOM 203 CG1 VAL A 23 2.981 -11.352 5.445 1.00 7.57 C ATOM 204 CG2 VAL A 23 5.130 -11.006 6.736 1.00 7.89 C ATOM 205 N VAL A 24 1.892 -8.010 4.819 1.00 5.50 N ATOM 206 CA VAL A 24 0.654 -7.309 4.656 1.00 5.62 C ATOM 207 C VAL A 24 -0.161 -7.858 3.503 1.00 5.47 C ATOM 208 O VAL A 24 0.365 -8.439 2.551 1.00 6.51 O ATOM 209 CB VAL A 24 0.869 -5.772 4.453 1.00 5.95 C ATOM 210 CG1 VAL A 24 1.638 -5.193 5.625 1.00 6.36 C ATOM 211 CG2 VAL A 24 1.560 -5.484 3.138 1.00 7.38 C ATOM 212 N HIS A 25 -1.472 -7.599 3.567 1.00 5.57 N ATOM 213 CA HIS A 25 -2.286 -7.601 2.369 1.00 5.57 C ATOM 214 C HIS A 25 -2.677 -6.143 2.095 1.00 6.06 C ATOM 215 O HIS A 25 -3.002 -5.395 3.008 1.00 8.67 O ATOM 216 CB HIS A 25 -3.529 -8.482 2.484 1.00 6.13 C ATOM 217 CG HIS A 25 -3.389 -9.805 1.843 1.00 6.03 C ATOM 218 ND1 HIS A 25 -2.960 -9.932 0.531 1.00 6.23 N ATOM 219 CD2 HIS A 25 -3.742 -11.051 2.322 1.00 6.64 C ATOM 220 CE1 HIS A 25 -3.028 -11.229 0.255 1.00 6.80 C ATOM 221 NE2 HIS A 25 -3.489 -11.950 1.327 1.00 7.36 N ATOM 222 N TYR A 26 -2.676 -5.749 0.817 1.00 6.46 N ATOM 223 CA TYR A 26 -2.971 -4.373 0.503 1.00 7.10 C ATOM 224 C TYR A 26 -3.674 -4.250 -0.840 1.00 6.65 C ATOM 225 O TYR A 26 -3.536 -5.096 -1.745 1.00 7.07 O ATOM 226 CB TYR A 26 -1.701 -3.513 0.481 1.00 7.77 C ATOM 227 CG TYR A 26 -0.825 -3.738 -0.720 1.00 7.33 C ATOM 228 CD1 TYR A 26 -0.890 -2.939 -1.868 1.00 8.07 C ATOM 229 CD2 TYR A 26 0.101 -4.785 -0.721 1.00 7.79 C ATOM 230 CE1 TYR A 26 -0.082 -3.180 -2.959 1.00 8.23 C ATOM 231 CE2 TYR A 26 0.902 -5.010 -1.844 1.00 7.89 C ATOM 232 CZ TYR A 26 0.815 -4.208 -2.938 1.00 8.45 C ATOM 233 OH TYR A 26 1.653 -4.478 -3.997 1.00 9.56 O ATOM 234 N ATHR A 27 -4.323 -3.105 -0.968 0.76 6.32 N ATOM 235 N BTHR A 27 -4.407 -3.169 -1.027 0.24 6.09 N ATOM 236 CA ATHR A 27 -4.847 -2.602 -2.240 0.76 6.65 C ATOM 237 CA BTHR A 27 -4.827 -2.646 -2.314 0.24 5.91 C ATOM 238 C ATHR A 27 -4.465 -1.130 -2.336 0.76 6.18 C ATOM 239 C BTHR A 27 -4.438 -1.165 -2.344 0.24 6.98 C ATOM 240 O ATHR A 27 -4.742 -0.412 -1.391 0.76 8.22 O ATOM 241 O BTHR A 27 -4.625 -0.420 -1.394 0.24 6.41 O ATOM 242 CB ATHR A 27 -6.363 -2.831 -2.310 0.76 8.06 C ATOM 243 CB BTHR A 27 -6.326 -2.782 -2.603 0.24 6.71 C ATOM 244 OG1ATHR A 27 -6.564 -4.255 -2.351 0.76 9.55 O ATOM 245 OG1BTHR A 27 -6.709 -2.441 -3.940 0.24 12.02 O ATOM 246 CG2ATHR A 27 -6.959 -2.218 -3.535 0.76 9.34 C ATOM 247 CG2BTHR A 27 -7.052 -1.777 -1.719 0.24 6.28 C ATOM 248 N GLY A 28 -3.891 -0.721 -3.454 1.00 7.62 N ATOM 249 CA GLY A 28 -3.581 0.681 -3.691 1.00 7.79 C ATOM 250 C GLY A 28 -4.464 1.261 -4.773 1.00 7.77 C ATOM 251 O GLY A 28 -4.675 0.610 -5.809 1.00 8.48 O ATOM 252 N AMET A 29 -4.882 2.487 -4.508 0.59 7.76 N ATOM 253 N BMET A 29 -5.042 2.426 -4.551 0.41 6.86 N ATOM 254 CA AMET A 29 -5.861 3.195 -5.323 0.59 8.38 C ATOM 255 CA BMET A 29 -5.840 3.101 -5.567 0.41 8.05 C ATOM 256 C AMET A 29 -5.426 4.635 -5.555 0.59 7.60 C ATOM 257 C BMET A 29 -5.351 4.554 -5.633 0.41 7.53 C ATOM 258 O AMET A 29 -4.885 5.319 -4.670 0.59 7.74 O ATOM 259 O BMET A 29 -4.745 5.115 -4.720 0.41 6.71 O ATOM 260 CB AMET A 29 -7.213 3.177 -4.609 0.59 9.36 C ATOM 261 CB BMET A 29 -7.347 3.156 -5.343 0.41 8.93 C ATOM 262 CG AMET A 29 -7.838 1.771 -4.553 0.59 9.94 C ATOM 263 CG BMET A 29 -7.770 4.004 -4.146 0.41 10.20 C ATOM 264 SD AMET A 29 -9.150 1.566 -3.373 0.59 12.78 S ATOM 265 SD BMET A 29 -9.432 3.510 -3.570 0.41 20.51 S ATOM 266 CE AMET A 29 -8.202 1.296 -1.846 0.59 20.46 C ATOM 267 CE BMET A 29 -9.499 1.867 -4.278 0.41 23.92 C ATOM 268 N LEU A 30 -5.671 5.134 -6.772 1.00 8.88 N ATOM 269 CA LEU A 30 -5.605 6.573 -6.962 1.00 9.73 C ATOM 270 C LEU A 30 -6.752 7.203 -6.231 1.00 11.08 C ATOM 271 O LEU A 30 -7.773 6.628 -5.863 1.00 10.89 O ATOM 272 CB LEU A 30 -5.724 6.940 -8.445 1.00 14.03 C ATOM 273 CG LEU A 30 -4.619 6.386 -9.322 1.00 16.04 C ATOM 274 CD1 LEU A 30 -4.734 6.985 -10.720 1.00 19.63 C ATOM 275 CD2 LEU A 30 -3.219 6.705 -8.808 1.00 16.77 C ATOM 276 N AGLU A 31 -6.669 8.507 -6.050 0.52 16.24 N ATOM 277 N BGLU A 31 -6.667 8.512 -6.107 0.48 17.07 N ATOM 278 CA AGLU A 31 -7.719 9.372 -5.591 0.52 16.82 C ATOM 279 CA BGLU A 31 -7.752 9.292 -5.569 0.48 18.85 C ATOM 280 C AGLU A 31 -9.083 9.109 -6.232 0.52 17.43 C ATOM 281 C BGLU A 31 -9.104 9.052 -6.221 0.48 19.09 C ATOM 282 O AGLU A 31 -10.065 9.311 -5.523 0.52 22.02 O ATOM 283 O BGLU A 31 -10.092 9.198 -5.507 0.48 22.55 O ATOM 284 CB AGLU A 31 -7.344 10.853 -5.825 0.52 17.89 C ATOM 285 CB BGLU A 31 -7.374 10.782 -5.704 0.48 18.40 C ATOM 286 CG AGLU A 31 -5.900 11.224 -5.667 0.52 19.41 C ATOM 287 CG BGLU A 31 -8.158 11.611 -4.708 0.48 16.25 C ATOM 288 CD AGLU A 31 -5.475 12.673 -5.836 0.52 15.99 C ATOM 289 CD BGLU A 31 -7.360 12.789 -4.147 0.48 14.15 C ATOM 290 OE1AGLU A 31 -6.298 13.444 -5.306 0.52 17.92 O ATOM 291 OE1BGLU A 31 -6.747 13.443 -4.980 0.48 10.39 O ATOM 292 OE2AGLU A 31 -4.403 12.892 -6.485 0.52 6.96 O ATOM 293 OE2BGLU A 31 -7.432 12.976 -2.897 0.48 16.78 O ATOM 294 N ASP A 32 -9.151 8.646 -7.512 1.00 18.11 N ATOM 295 CA ASP A 32 -10.463 8.366 -8.119 1.00 25.92 C ATOM 296 C ASP A 32 -11.058 7.024 -7.705 1.00 22.30 C ATOM 297 O ASP A 32 -12.093 6.569 -8.240 1.00 26.72 O ATOM 298 CB ASP A 32 -10.445 8.446 -9.666 1.00 28.52 C ATOM 299 CG ASP A 32 -9.597 7.362 -10.319 1.00 25.34 C ATOM 300 OD1 ASP A 32 -9.442 7.426 -11.551 1.00 34.03 O ATOM 301 OD2 ASP A 32 -9.065 6.496 -9.598 1.00 21.23 O ATOM 302 N GLY A 33 -10.452 6.307 -6.773 1.00 18.33 N ATOM 303 CA GLY A 33 -10.848 4.999 -6.376 1.00 16.11 C ATOM 304 C GLY A 33 -10.392 3.801 -7.177 1.00 15.25 C ATOM 305 O GLY A 33 -10.656 2.668 -6.695 1.00 17.71 O ATOM 306 N LYS A 34 -9.776 3.919 -8.354 1.00 13.90 N ATOM 307 CA LYS A 34 -9.340 2.896 -9.242 1.00 13.18 C ATOM 308 C LYS A 34 -8.035 2.301 -8.684 1.00 12.03 C ATOM 309 O LYS A 34 -6.996 2.990 -8.475 1.00 13.95 O ATOM 310 CB LYS A 34 -9.040 3.221 -10.704 1.00 13.83 C ATOM 311 CG LYS A 34 -10.272 3.678 -11.471 1.00 17.35 C ATOM 312 CD LYS A 34 -11.297 2.565 -11.594 1.00 15.55 C ATOM 313 CE LYS A 34 -12.358 3.071 -12.545 1.00 16.22 C ATOM 314 NZ LYS A 34 -13.308 3.943 -11.803 1.00 24.30 N ATOM 315 N LYS A 35 -8.166 1.027 -8.476 1.00 11.42 N ATOM 316 CA LYS A 35 -7.087 0.222 -7.948 1.00 10.83 C ATOM 317 C LYS A 35 -6.022 0.145 -9.042 1.00 10.33 C ATOM 318 O LYS A 35 -6.330 -0.055 -10.259 1.00 15.62 O ATOM 319 CB LYS A 35 -7.636 -1.155 -7.596 1.00 15.88 C ATOM 320 CG LYS A 35 -8.571 -1.240 -6.413 1.00 20.58 C ATOM 321 CD LYS A 35 -9.071 -2.639 -6.166 1.00 21.29 C ATOM 322 CE LYS A 35 -8.123 -3.774 -6.560 1.00 25.59 C ATOM 323 NZ LYS A 35 -8.747 -5.134 -6.324 1.00 26.35 N ATOM 324 N PHE A 36 -4.807 0.327 -8.666 1.00 9.29 N ATOM 325 CA PHE A 36 -3.675 0.116 -9.548 1.00 9.36 C ATOM 326 C PHE A 36 -2.829 -1.084 -9.111 1.00 10.21 C ATOM 327 O PHE A 36 -2.003 -1.541 -9.940 1.00 11.58 O ATOM 328 CB PHE A 36 -2.849 1.368 -9.717 1.00 10.04 C ATOM 329 CG PHE A 36 -2.192 1.857 -8.453 1.00 9.72 C ATOM 330 CD1 PHE A 36 -2.822 2.815 -7.682 1.00 11.46 C ATOM 331 CD2 PHE A 36 -0.971 1.370 -8.043 1.00 11.31 C ATOM 332 CE1 PHE A 36 -2.305 3.276 -6.506 1.00 12.78 C ATOM 333 CE2 PHE A 36 -0.429 1.762 -6.829 1.00 12.83 C ATOM 334 CZ PHE A 36 -1.122 2.718 -6.070 1.00 12.27 C ATOM 335 N ASP A 37 -2.954 -1.590 -7.895 1.00 10.15 N ATOM 336 CA ASP A 37 -2.058 -2.667 -7.453 1.00 10.41 C ATOM 337 C ASP A 37 -2.718 -3.300 -6.244 1.00 11.29 C ATOM 338 O ASP A 37 -3.336 -2.614 -5.397 1.00 15.90 O ATOM 339 CB ASP A 37 -0.672 -2.106 -7.073 1.00 12.05 C ATOM 340 CG ASP A 37 0.378 -3.112 -6.678 1.00 12.33 C ATOM 341 OD1 ASP A 37 0.327 -4.255 -7.163 1.00 17.58 O ATOM 342 OD2 ASP A 37 1.257 -2.757 -5.855 1.00 12.95 O ATOM 343 N SER A 38 -2.640 -4.623 -6.124 1.00 10.13 N ATOM 344 CA SER A 38 -3.212 -5.281 -4.986 1.00 9.94 C ATOM 345 C SER A 38 -2.636 -6.673 -4.767 1.00 8.92 C ATOM 346 O SER A 38 -2.638 -7.536 -5.661 1.00 10.20 O ATOM 347 CB SER A 38 -4.696 -5.468 -5.232 1.00 11.73 C ATOM 348 OG SER A 38 -5.245 -6.198 -4.157 1.00 12.69 O ATOM 349 N SER A 39 -2.180 -6.924 -3.563 1.00 8.56 N ATOM 350 CA SER A 39 -1.727 -8.271 -3.192 1.00 7.34 C ATOM 351 C SER A 39 -2.909 -9.194 -3.097 1.00 7.25 C ATOM 352 O SER A 39 -2.808 -10.444 -3.237 1.00 7.81 O ATOM 353 CB SER A 39 -0.955 -8.264 -1.862 1.00 7.25 C ATOM 354 OG SER A 39 -1.792 -7.876 -0.817 1.00 7.00 O ATOM 355 N AARG A 40 -4.092 -8.641 -2.824 0.53 8.38 N ATOM 356 N BARG A 40 -4.103 -8.704 -2.787 0.47 7.88 N ATOM 357 CA AARG A 40 -5.329 -9.384 -2.696 0.53 8.52 C ATOM 358 CA BARG A 40 -5.250 -9.599 -2.711 0.47 8.27 C ATOM 359 C AARG A 40 -5.717 -9.997 -4.052 0.53 9.49 C ATOM 360 C BARG A 40 -5.555 -10.102 -4.118 0.47 9.16 C ATOM 361 O AARG A 40 -6.189 -11.164 -4.021 0.53 8.95 O ATOM 362 O BARG A 40 -5.824 -11.297 -4.323 0.47 8.06 O ATOM 363 CB AARG A 40 -6.439 -8.472 -2.141 0.53 9.95 C ATOM 364 CB BARG A 40 -6.409 -8.850 -2.057 0.47 8.88 C ATOM 365 CG AARG A 40 -6.122 -7.936 -0.741 0.53 9.50 C ATOM 366 CG BARG A 40 -6.092 -8.447 -0.617 0.47 9.31 C ATOM 367 CD AARG A 40 -7.316 -7.370 -0.007 0.53 10.69 C ATOM 368 CD BARG A 40 -7.383 -8.133 0.117 0.47 10.99 C ATOM 369 NE AARG A 40 -6.966 -6.820 1.319 0.53 9.96 N ATOM 370 NE BARG A 40 -7.164 -7.526 1.415 0.47 9.92 N ATOM 371 CZ AARG A 40 -6.610 -5.572 1.663 0.53 10.01 C ATOM 372 CZ BARG A 40 -7.040 -8.203 2.537 0.47 8.71 C ATOM 373 NH1AARG A 40 -6.624 -4.742 0.596 0.53 11.67 N ATOM 374 NH1BARG A 40 -7.078 -9.542 2.551 0.47 9.96 N ATOM 375 NH2AARG A 40 -6.245 -4.993 2.927 0.53 7.01 N ATOM 376 NH2BARG A 40 -6.847 -7.564 3.702 0.47 7.51 N ATOM 377 N ASP A 41 -5.472 -9.269 -5.160 1.00 10.26 N ATOM 378 CA ASP A 41 -5.671 -9.782 -6.536 1.00 12.04 C ATOM 379 C ASP A 41 -4.665 -10.869 -6.890 1.00 10.99 C ATOM 380 O ASP A 41 -5.072 -11.795 -7.597 1.00 12.68 O ATOM 381 CB ASP A 41 -5.539 -8.664 -7.582 1.00 13.91 C ATOM 382 CG ASP A 41 -6.620 -7.612 -7.564 1.00 19.87 C ATOM 383 OD1 ASP A 41 -6.575 -6.572 -8.235 1.00 27.28 O ATOM 384 OD2 ASP A 41 -7.606 -7.774 -6.790 1.00 24.61 O ATOM 385 N ARG A 42 -3.443 -10.812 -6.379 1.00 9.45 N ATOM 386 CA ARG A 42 -2.458 -11.842 -6.606 1.00 9.36 C ATOM 387 C ARG A 42 -2.728 -13.057 -5.696 1.00 8.09 C ATOM 388 O ARG A 42 -2.130 -14.093 -5.943 1.00 8.73 O ATOM 389 CB ARG A 42 -1.032 -11.308 -6.323 1.00 9.76 C ATOM 390 CG ARG A 42 -0.585 -10.230 -7.328 1.00 11.17 C ATOM 391 CD ARG A 42 0.874 -9.891 -7.154 1.00 12.36 C ATOM 392 NE ARG A 42 1.182 -9.176 -5.894 1.00 11.28 N ATOM 393 CZ ARG A 42 1.166 -7.847 -5.723 1.00 10.17 C ATOM 394 NH1 ARG A 42 0.838 -7.090 -6.734 1.00 14.84 N ATOM 395 NH2 ARG A 42 1.504 -7.343 -4.554 1.00 10.75 N ATOM 396 N AASN A 43 -3.494 -12.873 -4.646 0.60 8.12 N ATOM 397 N BASN A 43 -3.517 -12.927 -4.653 0.40 8.15 N ATOM 398 CA AASN A 43 -3.768 -13.858 -3.623 0.60 7.81 C ATOM 399 CA BASN A 43 -3.804 -13.993 -3.700 0.40 7.75 C ATOM 400 C AASN A 43 -2.501 -14.333 -2.888 0.60 6.27 C ATOM 401 C BASN A 43 -2.559 -14.311 -2.846 0.40 8.09 C ATOM 402 O AASN A 43 -2.346 -15.518 -2.552 0.60 7.34 O ATOM 403 O BASN A 43 -2.456 -15.454 -2.376 0.40 6.82 O ATOM 404 CB AASN A 43 -4.547 -15.102 -4.126 0.60 7.75 C ATOM 405 CB BASN A 43 -4.381 -15.256 -4.387 0.40 10.59 C ATOM 406 CG AASN A 43 -6.008 -14.714 -4.123 0.60 9.69 C ATOM 407 CG BASN A 43 -5.724 -15.024 -5.069 0.40 12.25 C ATOM 408 OD1AASN A 43 -6.608 -14.394 -3.104 0.60 9.29 O ATOM 409 OD1BASN A 43 -6.703 -14.618 -4.444 0.40 13.70 O ATOM 410 ND2AASN A 43 -6.602 -14.727 -5.288 0.60 10.19 N ATOM 411 ND2BASN A 43 -5.741 -15.274 -6.386 0.40 17.17 N ATOM 412 N LYS A 44 -1.643 -13.362 -2.616 1.00 6.92 N ATOM 413 CA LYS A 44 -0.382 -13.668 -1.897 1.00 7.07 C ATOM 414 C LYS A 44 0.022 -12.458 -1.093 1.00 6.41 C ATOM 415 O LYS A 44 0.165 -11.358 -1.678 1.00 7.30 O ATOM 416 CB LYS A 44 0.725 -14.025 -2.892 1.00 8.66 C ATOM 417 CG LYS A 44 2.042 -14.357 -2.215 1.00 10.48 C ATOM 418 CD LYS A 44 3.108 -14.691 -3.239 1.00 15.47 C ATOM 419 CE LYS A 44 4.544 -14.762 -2.680 1.00 19.39 C ATOM 420 NZ LYS A 44 5.407 -15.330 -3.729 1.00 23.55 N ATOM 421 N PRO A 45 0.230 -12.574 0.208 1.00 6.27 N ATOM 422 CA PRO A 45 0.725 -11.438 1.002 1.00 6.53 C ATOM 423 C PRO A 45 2.028 -10.905 0.464 1.00 6.30 C ATOM 424 O PRO A 45 2.866 -11.615 -0.094 1.00 7.50 O ATOM 425 CB PRO A 45 0.886 -12.019 2.407 1.00 7.05 C ATOM 426 CG PRO A 45 -0.096 -13.159 2.470 1.00 7.48 C ATOM 427 CD PRO A 45 -0.084 -13.745 1.076 1.00 6.73 C ATOM 428 N PHE A 46 2.214 -9.600 0.737 1.00 6.24 N ATOM 429 CA PHE A 46 3.414 -8.863 0.364 1.00 6.05 C ATOM 430 C PHE A 46 4.273 -8.607 1.598 1.00 5.98 C ATOM 431 O PHE A 46 3.733 -8.299 2.667 1.00 7.17 O ATOM 432 CB PHE A 46 2.964 -7.546 -0.292 1.00 7.05 C ATOM 433 CG PHE A 46 4.060 -6.605 -0.620 1.00 8.57 C ATOM 434 CD1 PHE A 46 4.344 -5.502 0.135 1.00 9.45 C ATOM 435 CD2 PHE A 46 4.856 -6.842 -1.729 1.00 13.71 C ATOM 436 CE1 PHE A 46 5.357 -4.626 -0.137 1.00 10.58 C ATOM 437 CE2 PHE A 46 5.911 -5.952 -2.006 1.00 16.40 C ATOM 438 CZ PHE A 46 6.156 -4.844 -1.198 1.00 13.10 C ATOM 439 N LYS A 47 5.570 -8.707 1.426 1.00 7.02 N ATOM 440 CA LYS A 47 6.521 -8.537 2.520 1.00 7.62 C ATOM 441 C LYS A 47 7.463 -7.400 2.232 1.00 7.54 C ATOM 442 O LYS A 47 7.969 -7.239 1.107 1.00 9.34 O ATOM 443 CB LYS A 47 7.367 -9.814 2.690 1.00 9.95 C ATOM 444 CG LYS A 47 6.543 -11.063 2.920 1.00 13.11 C ATOM 445 CD LYS A 47 7.326 -12.145 3.616 1.00 19.81 C ATOM 446 CE LYS A 47 7.511 -13.373 2.770 1.00 27.09 C ATOM 447 NZ LYS A 47 8.643 -14.169 3.334 1.00 26.65 N ATOM 448 N PHE A 48 7.759 -6.580 3.271 1.00 6.95 N ATOM 449 CA PHE A 48 8.809 -5.567 3.142 1.00 7.23 C ATOM 450 C PHE A 48 9.492 -5.420 4.493 1.00 6.35 C ATOM 451 O PHE A 48 8.907 -5.654 5.531 1.00 7.49 O ATOM 452 CB PHE A 48 8.290 -4.236 2.619 1.00 7.61 C ATOM 453 CG PHE A 48 7.382 -3.495 3.563 1.00 7.15 C ATOM 454 CD1 PHE A 48 7.907 -2.495 4.396 1.00 7.91 C ATOM 455 CD2 PHE A 48 6.034 -3.756 3.667 1.00 8.77 C ATOM 456 CE1 PHE A 48 7.096 -1.811 5.287 1.00 8.96 C ATOM 457 CE2 PHE A 48 5.227 -3.072 4.533 1.00 9.93 C ATOM 458 CZ PHE A 48 5.755 -2.096 5.313 1.00 9.09 C ATOM 459 N MET A 49 10.740 -4.964 4.450 1.00 7.06 N ATOM 460 CA MET A 49 11.524 -4.738 5.661 1.00 6.89 C ATOM 461 C MET A 49 11.362 -3.267 6.079 1.00 6.74 C ATOM 462 O MET A 49 11.738 -2.354 5.317 1.00 7.60 O ATOM 463 CB MET A 49 12.995 -5.046 5.441 1.00 7.98 C ATOM 464 CG MET A 49 13.820 -4.805 6.717 1.00 9.16 C ATOM 465 SD MET A 49 15.575 -5.096 6.532 1.00 11.51 S ATOM 466 CE MET A 49 15.561 -6.876 6.415 1.00 11.98 C ATOM 467 N ALEU A 50 10.815 -3.047 7.254 0.46 7.20 N ATOM 468 N BLEU A 50 10.835 -3.028 7.270 0.54 7.13 N ATOM 469 CA ALEU A 50 10.701 -1.680 7.743 0.46 7.65 C ATOM 470 CA BLEU A 50 10.655 -1.649 7.712 0.54 7.51 C ATOM 471 C ALEU A 50 12.078 -1.044 7.876 0.46 8.28 C ATOM 472 C BLEU A 50 11.997 -0.979 7.960 0.54 7.01 C ATOM 473 O ALEU A 50 12.935 -1.593 8.563 0.46 7.30 O ATOM 474 O BLEU A 50 12.832 -1.428 8.745 0.54 9.57 O ATOM 475 CB ALEU A 50 9.988 -1.722 9.101 0.46 8.82 C ATOM 476 CB BLEU A 50 9.803 -1.636 8.995 0.54 7.57 C ATOM 477 CG ALEU A 50 9.362 -0.430 9.599 0.46 10.21 C ATOM 478 CG BLEU A 50 9.604 -0.226 9.561 0.54 7.78 C ATOM 479 CD1ALEU A 50 8.382 -0.707 10.741 0.46 15.17 C ATOM 480 CD1BLEU A 50 8.744 0.620 8.618 0.54 11.22 C ATOM 481 CD2ALEU A 50 10.344 0.589 10.127 0.46 17.38 C ATOM 482 CD2BLEU A 50 8.987 -0.295 10.961 0.54 8.58 C ATOM 483 N GLY A 51 12.193 0.148 7.272 1.00 8.37 N ATOM 484 CA GLY A 51 13.426 0.897 7.333 1.00 10.06 C ATOM 485 C GLY A 51 14.324 0.738 6.124 1.00 8.87 C ATOM 486 O GLY A 51 15.254 1.529 5.923 1.00 10.53 O ATOM 487 N LYS A 52 14.070 -0.285 5.315 1.00 8.29 N ATOM 488 CA LYS A 52 14.875 -0.507 4.105 1.00 8.58 C ATOM 489 C LYS A 52 14.555 0.513 3.023 1.00 8.65 C ATOM 490 O LYS A 52 15.290 0.621 2.003 1.00 9.84 O ATOM 491 CB LYS A 52 14.705 -1.925 3.611 1.00 9.35 C ATOM 492 CG LYS A 52 15.551 -2.383 2.441 1.00 10.56 C ATOM 493 CD LYS A 52 15.338 -3.876 2.201 1.00 12.57 C ATOM 494 CE LYS A 52 15.819 -4.257 0.815 1.00 15.24 C ATOM 495 NZ LYS A 52 15.440 -5.658 0.461 1.00 16.02 N ATOM 496 N GLN A 53 13.419 1.203 3.128 1.00 8.64 N ATOM 497 CA GLN A 53 12.981 2.148 2.110 1.00 8.57 C ATOM 498 C GLN A 53 12.796 1.461 0.747 1.00 8.55 C ATOM 499 O GLN A 53 13.040 2.030 -0.303 1.00 10.88 O ATOM 500 CB GLN A 53 13.905 3.381 2.016 1.00 10.20 C ATOM 501 CG GLN A 53 13.879 4.168 3.330 1.00 11.01 C ATOM 502 CD GLN A 53 14.728 5.392 3.227 1.00 13.25 C ATOM 503 OE1 GLN A 53 15.918 5.347 3.410 1.00 13.82 O ATOM 504 NE2 GLN A 53 14.187 6.554 2.960 1.00 20.55 N ATOM 505 N GLU A 54 12.258 0.217 0.771 1.00 8.39 N ATOM 506 CA GLU A 54 11.904 -0.493 -0.449 1.00 8.66 C ATOM 507 C GLU A 54 10.413 -0.275 -0.808 1.00 8.32 C ATOM 508 O GLU A 54 9.989 -0.784 -1.817 1.00 11.86 O ATOM 509 CB GLU A 54 12.315 -1.960 -0.366 1.00 9.37 C ATOM 510 CG GLU A 54 11.514 -2.772 0.636 1.00 9.34 C ATOM 511 CD GLU A 54 12.076 -4.185 0.783 1.00 8.54 C ATOM 512 OE1 GLU A 54 12.809 -4.685 -0.104 1.00 11.28 O ATOM 513 OE2 GLU A 54 11.779 -4.795 1.838 1.00 9.32 O ATOM 514 N VAL A 55 9.681 0.446 0.046 1.00 7.81 N ATOM 515 CA VAL A 55 8.312 0.892 -0.238 1.00 8.08 C ATOM 516 C VAL A 55 8.309 2.409 0.010 1.00 8.01 C ATOM 517 O VAL A 55 9.226 2.952 0.597 1.00 8.78 O ATOM 518 CB VAL A 55 7.289 0.199 0.690 1.00 8.96 C ATOM 519 CG1 VAL A 55 7.250 -1.310 0.330 1.00 11.44 C ATOM 520 CG2 VAL A 55 7.587 0.442 2.152 1.00 9.80 C ATOM 521 N ILE A 56 7.253 3.058 -0.457 1.00 7.81 N ATOM 522 CA ILE A 56 7.165 4.521 -0.337 1.00 7.87 C ATOM 523 C ILE A 56 7.115 4.945 1.144 1.00 7.59 C ATOM 524 O ILE A 56 6.769 4.233 2.078 1.00 8.26 O ATOM 525 CB ILE A 56 5.966 5.063 -1.144 1.00 8.18 C ATOM 526 CG1 ILE A 56 4.648 4.424 -0.668 1.00 9.00 C ATOM 527 CG2 ILE A 56 6.213 4.919 -2.653 1.00 9.61 C ATOM 528 CD1 ILE A 56 3.398 5.026 -1.339 1.00 9.02 C ATOM 529 N ARG A 57 7.484 6.207 1.325 1.00 8.02 N ATOM 530 CA ARG A 57 7.620 6.748 2.666 1.00 8.01 C ATOM 531 C ARG A 57 6.319 6.652 3.459 1.00 7.30 C ATOM 532 O ARG A 57 6.312 6.302 4.653 1.00 8.98 O ATOM 533 CB ARG A 57 8.043 8.223 2.595 1.00 8.86 C ATOM 534 CG ARG A 57 8.295 8.832 3.984 1.00 10.15 C ATOM 535 CD ARG A 57 8.875 10.216 3.839 1.00 11.51 C ATOM 536 NE ARG A 57 9.044 10.895 5.129 1.00 17.06 N ATOM 537 CZ ARG A 57 9.479 12.138 5.283 1.00 22.49 C ATOM 538 NH1 ARG A 57 9.828 12.815 4.208 1.00 26.47 N ATOM 539 NH2 ARG A 57 9.563 12.665 6.491 1.00 26.96 N ATOM 540 N GLY A 58 5.160 6.884 2.795 1.00 6.74 N ATOM 541 CA GLY A 58 3.898 6.794 3.543 1.00 6.45 C ATOM 542 C GLY A 58 3.560 5.396 4.005 1.00 6.57 C ATOM 543 O GLY A 58 2.855 5.224 4.980 1.00 7.00 O ATOM 544 N TRP A 59 4.106 4.367 3.305 1.00 7.38 N ATOM 545 CA TRP A 59 4.053 2.975 3.896 1.00 7.73 C ATOM 546 C TRP A 59 4.933 2.834 5.114 1.00 8.26 C ATOM 547 O TRP A 59 4.499 2.250 6.087 1.00 10.52 O ATOM 548 CB TRP A 59 4.454 1.973 2.836 1.00 8.37 C ATOM 549 CG TRP A 59 3.339 1.535 1.953 1.00 8.36 C ATOM 550 CD1 TRP A 59 2.432 2.295 1.274 1.00 9.67 C ATOM 551 CD2 TRP A 59 3.042 0.170 1.658 1.00 9.21 C ATOM 552 NE1 TRP A 59 1.577 1.450 0.579 1.00 10.61 N ATOM 553 CE2 TRP A 59 1.923 0.147 0.804 1.00 10.38 C ATOM 554 CE3 TRP A 59 3.624 -1.034 2.090 1.00 10.85 C ATOM 555 CZ2 TRP A 59 1.372 -1.053 0.343 1.00 11.60 C ATOM 556 CZ3 TRP A 59 3.095 -2.212 1.632 1.00 15.88 C ATOM 557 CH2 TRP A 59 2.001 -2.185 0.774 1.00 16.55 C ATOM 558 N AGLU A 60 6.212 3.276 4.945 0.45 7.83 N ATOM 559 N BGLU A 60 6.183 3.335 5.087 0.55 8.11 N ATOM 560 CA AGLU A 60 7.164 3.221 6.068 0.45 9.22 C ATOM 561 CA BGLU A 60 6.986 3.009 6.279 0.55 8.43 C ATOM 562 C AGLU A 60 6.455 3.748 7.320 0.45 10.38 C ATOM 563 C BGLU A 60 6.511 3.784 7.489 0.55 8.98 C ATOM 564 O AGLU A 60 6.199 2.981 8.266 0.45 15.69 O ATOM 565 O BGLU A 60 6.561 3.262 8.584 0.55 11.15 O ATOM 566 CB AGLU A 60 8.450 3.994 5.755 0.45 9.57 C ATOM 567 CB BGLU A 60 8.423 3.333 5.955 0.55 9.34 C ATOM 568 CG AGLU A 60 9.414 3.349 4.777 0.45 10.87 C ATOM 569 CG BGLU A 60 9.062 2.412 4.937 0.55 8.73 C ATOM 570 CD AGLU A 60 10.183 2.154 5.273 0.45 10.89 C ATOM 571 CD BGLU A 60 10.587 2.456 5.083 0.55 9.25 C ATOM 572 OE1AGLU A 60 9.927 1.804 6.454 0.45 16.09 O ATOM 573 OE1BGLU A 60 11.102 3.578 5.339 0.55 14.54 O ATOM 574 OE2AGLU A 60 10.996 1.465 4.631 0.45 11.32 O ATOM 575 OE2BGLU A 60 11.184 1.359 4.955 0.55 9.77 O ATOM 576 N GLU A 61 6.004 4.997 7.253 1.00 9.04 N ATOM 577 CA GLU A 61 5.508 5.732 8.380 1.00 9.72 C ATOM 578 C GLU A 61 4.095 5.265 8.746 1.00 9.61 C ATOM 579 O GLU A 61 3.743 5.309 9.924 1.00 13.56 O ATOM 580 CB GLU A 61 5.534 7.244 8.130 1.00 11.43 C ATOM 581 CG GLU A 61 6.973 7.665 7.831 1.00 17.46 C ATOM 582 CD GLU A 61 7.317 9.094 8.058 1.00 19.13 C ATOM 583 OE1 GLU A 61 6.488 9.720 8.767 1.00 21.28 O ATOM 584 OE2 GLU A 61 8.411 9.530 7.568 1.00 20.41 O ATOM 585 N GLY A 62 3.266 4.840 7.777 1.00 7.99 N ATOM 586 CA GLY A 62 1.894 4.426 8.078 1.00 7.98 C ATOM 587 C GLY A 62 1.826 3.020 8.712 1.00 7.10 C ATOM 588 O GLY A 62 1.137 2.832 9.711 1.00 7.65 O ATOM 589 N VAL A 63 2.511 2.073 8.122 1.00 6.90 N ATOM 590 CA VAL A 63 2.499 0.707 8.670 1.00 6.81 C ATOM 591 C VAL A 63 3.159 0.680 10.043 1.00 6.72 C ATOM 592 O VAL A 63 2.769 -0.095 10.912 1.00 7.04 O ATOM 593 CB VAL A 63 3.048 -0.321 7.675 1.00 7.64 C ATOM 594 CG1 VAL A 63 3.144 -1.696 8.318 1.00 9.07 C ATOM 595 CG2 VAL A 63 2.219 -0.313 6.408 1.00 9.67 C ATOM 596 N ALA A 64 4.155 1.527 10.289 1.00 6.86 N ATOM 597 CA ALA A 64 4.784 1.591 11.601 1.00 7.67 C ATOM 598 C ALA A 64 3.787 1.949 12.703 1.00 7.50 C ATOM 599 O ALA A 64 3.979 1.647 13.877 1.00 9.10 O ATOM 600 CB ALA A 64 5.950 2.570 11.636 1.00 8.57 C ATOM 601 N GLN A 65 2.697 2.650 12.318 1.00 7.38 N ATOM 602 CA GLN A 65 1.659 3.047 13.283 1.00 7.65 C ATOM 603 C GLN A 65 0.613 1.977 13.508 1.00 7.26 C ATOM 604 O GLN A 65 -0.295 2.194 14.324 1.00 8.72 O ATOM 605 CB GLN A 65 0.924 4.301 12.780 1.00 9.65 C ATOM 606 CG GLN A 65 1.860 5.513 12.744 1.00 11.25 C ATOM 607 CD GLN A 65 1.087 6.749 12.238 1.00 13.38 C ATOM 608 OE1 GLN A 65 0.053 7.048 12.795 1.00 24.55 O ATOM 609 NE2 GLN A 65 1.640 7.282 11.200 1.00 15.24 N ATOM 610 N MET A 66 0.698 0.848 12.801 1.00 6.62 N ATOM 611 CA MET A 66 -0.295 -0.207 12.859 1.00 6.40 C ATOM 612 C MET A 66 0.175 -1.319 13.785 1.00 6.49 C ATOM 613 O MET A 66 1.369 -1.618 13.846 1.00 7.31 O ATOM 614 CB MET A 66 -0.576 -0.765 11.456 1.00 6.55 C ATOM 615 CG MET A 66 -1.229 0.287 10.548 1.00 7.11 C ATOM 616 SD MET A 66 -1.436 -0.311 8.854 1.00 7.51 S ATOM 617 CE MET A 66 -2.608 -1.656 9.157 1.00 7.82 C ATOM 618 N SER A 67 -0.797 -1.983 14.423 1.00 6.68 N ATOM 619 CA SER A 67 -0.497 -3.166 15.197 1.00 7.01 C ATOM 620 C SER A 67 -0.919 -4.423 14.448 1.00 6.48 C ATOM 621 O SER A 67 -1.747 -4.402 13.513 1.00 6.77 O ATOM 622 CB SER A 67 -1.168 -3.112 16.589 1.00 8.48 C ATOM 623 OG SER A 67 -2.588 -2.988 16.508 1.00 8.97 O ATOM 624 N VAL A 68 -0.355 -5.564 14.841 1.00 7.13 N ATOM 625 CA VAL A 68 -0.646 -6.818 14.195 1.00 6.86 C ATOM 626 C VAL A 68 -2.151 -7.086 14.280 1.00 6.91 C ATOM 627 O VAL A 68 -2.761 -6.991 15.357 1.00 7.67 O ATOM 628 CB VAL A 68 0.196 -7.965 14.762 1.00 8.34 C ATOM 629 CG1 VAL A 68 -0.267 -9.300 14.215 1.00 9.48 C ATOM 630 CG2 VAL A 68 1.661 -7.728 14.441 1.00 9.65 C ATOM 631 N GLY A 69 -2.724 -7.430 13.134 1.00 6.76 N ATOM 632 CA GLY A 69 -4.152 -7.684 12.999 1.00 7.40 C ATOM 633 C GLY A 69 -4.964 -6.478 12.559 1.00 6.74 C ATOM 634 O GLY A 69 -6.139 -6.614 12.263 1.00 8.30 O ATOM 635 N GLN A 70 -4.353 -5.288 12.530 1.00 6.20 N ATOM 636 CA GLN A 70 -5.073 -4.078 12.165 1.00 5.91 C ATOM 637 C GLN A 70 -5.211 -3.994 10.640 1.00 5.32 C ATOM 638 O GLN A 70 -4.304 -4.301 9.899 1.00 5.98 O ATOM 639 CB GLN A 70 -4.323 -2.843 12.653 1.00 6.09 C ATOM 640 CG GLN A 70 -5.067 -1.562 12.554 1.00 6.76 C ATOM 641 CD GLN A 70 -4.295 -0.407 13.155 1.00 6.72 C ATOM 642 OE1 GLN A 70 -3.234 -0.627 13.765 1.00 8.24 O ATOM 643 NE2 GLN A 70 -4.767 0.814 12.993 1.00 8.42 N ATOM 644 N ARG A 71 -6.392 -3.509 10.212 1.00 5.75 N ATOM 645 CA ARG A 71 -6.630 -3.114 8.856 1.00 5.33 C ATOM 646 C ARG A 71 -6.903 -1.611 8.843 1.00 5.20 C ATOM 647 O ARG A 71 -7.659 -1.135 9.696 1.00 5.77 O ATOM 648 CB ARG A 71 -7.798 -3.887 8.260 1.00 5.89 C ATOM 649 CG ARG A 71 -7.984 -3.690 6.751 1.00 5.79 C ATOM 650 CD ARG A 71 -8.926 -4.730 6.190 1.00 6.77 C ATOM 651 NE ARG A 71 -9.155 -4.458 4.766 1.00 6.78 N ATOM 652 CZ ARG A 71 -9.795 -5.296 3.954 1.00 7.58 C ATOM 653 NH1 ARG A 71 -10.227 -6.477 4.384 1.00 8.49 N ATOM 654 NH2 ARG A 71 -9.986 -4.921 2.674 1.00 8.55 N ATOM 655 N ALA A 72 -6.284 -0.865 7.925 1.00 5.32 N ATOM 656 CA ALA A 72 -6.378 0.566 7.958 1.00 5.55 C ATOM 657 C ALA A 72 -6.303 1.129 6.550 1.00 5.27 C ATOM 658 O ALA A 72 -5.720 0.535 5.643 1.00 6.21 O ATOM 659 CB ALA A 72 -5.270 1.186 8.799 1.00 7.26 C ATOM 660 N LYS A 73 -6.894 2.304 6.413 1.00 5.59 N ATOM 661 CA LYS A 73 -6.769 3.120 5.215 1.00 5.57 C ATOM 662 C LYS A 73 -5.632 4.114 5.440 1.00 5.22 C ATOM 663 O LYS A 73 -5.641 4.883 6.399 1.00 7.17 O ATOM 664 CB LYS A 73 -8.084 3.907 5.029 1.00 6.66 C ATOM 665 CG LYS A 73 -8.081 4.822 3.792 1.00 8.47 C ATOM 666 CD LYS A 73 -9.367 5.549 3.604 1.00 13.31 C ATOM 667 CE LYS A 73 -9.684 6.713 4.471 1.00 18.85 C ATOM 668 NZ LYS A 73 -10.880 7.280 3.692 1.00 23.21 N ATOM 669 N LEU A 74 -4.654 4.079 4.514 1.00 5.43 N ATOM 670 CA LEU A 74 -3.538 5.013 4.539 1.00 5.19 C ATOM 671 C LEU A 74 -3.772 5.981 3.378 1.00 5.53 C ATOM 672 O LEU A 74 -3.730 5.590 2.213 1.00 6.11 O ATOM 673 CB LEU A 74 -2.194 4.302 4.309 1.00 5.56 C ATOM 674 CG LEU A 74 -1.634 3.542 5.491 1.00 9.50 C ATOM 675 CD1 LEU A 74 -2.579 2.640 6.230 1.00 11.95 C ATOM 676 CD2 LEU A 74 -0.355 2.831 5.077 1.00 9.37 C ATOM 677 N THR A 75 -3.982 7.271 3.713 1.00 5.24 N ATOM 678 CA THR A 75 -4.126 8.317 2.697 1.00 5.76 C ATOM 679 C THR A 75 -2.780 9.005 2.612 1.00 5.60 C ATOM 680 O THR A 75 -2.318 9.599 3.641 1.00 6.01 O ATOM 681 CB THR A 75 -5.237 9.300 3.053 1.00 6.74 C ATOM 682 OG1 THR A 75 -6.488 8.573 3.120 1.00 7.46 O ATOM 683 CG2 THR A 75 -5.330 10.397 2.018 1.00 8.49 C ATOM 684 N ILE A 76 -2.119 8.882 1.483 1.00 5.46 N ATOM 685 CA ILE A 76 -0.701 9.244 1.330 1.00 5.41 C ATOM 686 C ILE A 76 -0.594 10.395 0.347 1.00 5.41 C ATOM 687 O ILE A 76 -0.957 10.271 -0.822 1.00 6.17 O ATOM 688 CB ILE A 76 0.136 8.043 0.917 1.00 5.97 C ATOM 689 CG1 ILE A 76 -0.054 6.873 1.893 1.00 7.20 C ATOM 690 CG2 ILE A 76 1.578 8.453 0.841 1.00 6.79 C ATOM 691 CD1 ILE A 76 0.674 5.614 1.478 1.00 8.41 C ATOM 692 N SER A 77 -0.039 11.520 0.831 1.00 5.72 N ATOM 693 CA SER A 77 0.234 12.648 -0.030 1.00 6.25 C ATOM 694 C SER A 77 1.300 12.291 -1.057 1.00 5.60 C ATOM 695 O SER A 77 2.158 11.440 -0.805 1.00 5.97 O ATOM 696 CB SER A 77 0.804 13.743 0.884 1.00 8.30 C ATOM 697 OG SER A 77 1.534 14.700 0.215 1.00 7.81 O ATOM 698 N PRO A 78 1.336 12.995 -2.200 1.00 5.81 N ATOM 699 CA PRO A 78 2.431 12.752 -3.154 1.00 5.90 C ATOM 700 C PRO A 78 3.789 12.935 -2.508 1.00 6.03 C ATOM 701 O PRO A 78 4.752 12.263 -2.936 1.00 6.70 O ATOM 702 CB PRO A 78 2.176 13.772 -4.268 1.00 6.82 C ATOM 703 CG PRO A 78 1.309 14.826 -3.621 1.00 6.82 C ATOM 704 CD PRO A 78 0.406 14.036 -2.687 1.00 6.10 C ATOM 705 N ASP A 79 3.920 13.817 -1.514 1.00 5.92 N ATOM 706 CA ASP A 79 5.186 14.033 -0.876 1.00 6.07 C ATOM 707 C ASP A 79 5.747 12.755 -0.274 1.00 6.44 C ATOM 708 O ASP A 79 6.972 12.604 -0.154 1.00 8.09 O ATOM 709 CB ASP A 79 5.089 15.089 0.225 1.00 6.72 C ATOM 710 CG ASP A 79 4.709 16.497 -0.172 1.00 7.23 C ATOM 711 OD1 ASP A 79 5.020 17.402 0.663 1.00 9.20 O ATOM 712 OD2 ASP A 79 4.054 16.664 -1.205 1.00 8.84 O ATOM 713 N TYR A 80 4.866 11.868 0.161 1.00 6.29 N ATOM 714 CA TYR A 80 5.205 10.609 0.815 1.00 6.36 C ATOM 715 C TYR A 80 4.977 9.408 -0.129 1.00 6.34 C ATOM 716 O TYR A 80 4.994 8.252 0.333 1.00 6.74 O ATOM 717 CB TYR A 80 4.412 10.437 2.117 1.00 7.20 C ATOM 718 CG TYR A 80 5.014 11.123 3.347 1.00 7.75 C ATOM 719 CD1 TYR A 80 5.733 12.307 3.296 1.00 8.81 C ATOM 720 CD2 TYR A 80 4.791 10.574 4.603 1.00 11.02 C ATOM 721 CE1 TYR A 80 6.240 12.934 4.443 1.00 11.17 C ATOM 722 CE2 TYR A 80 5.285 11.155 5.732 1.00 13.38 C ATOM 723 CZ TYR A 80 6.018 12.319 5.660 1.00 13.17 C ATOM 724 OH TYR A 80 6.523 12.906 6.795 1.00 18.68 O ATOM 725 N ALA A 81 4.822 9.688 -1.419 1.00 6.79 N ATOM 726 CA ALA A 81 4.543 8.648 -2.400 1.00 6.82 C ATOM 727 C ALA A 81 5.494 8.884 -3.574 1.00 7.17 C ATOM 728 O ALA A 81 6.696 8.701 -3.417 1.00 9.46 O ATOM 729 CB ALA A 81 3.056 8.596 -2.754 1.00 7.35 C ATOM 730 N TYR A 82 4.974 9.284 -4.724 1.00 7.09 N ATOM 731 CA TYR A 82 5.784 9.371 -5.953 1.00 7.65 C ATOM 732 C TYR A 82 5.985 10.816 -6.399 1.00 7.29 C ATOM 733 O TYR A 82 6.581 11.011 -7.495 1.00 8.50 O ATOM 734 CB TYR A 82 5.191 8.513 -7.058 1.00 8.33 C ATOM 735 CG TYR A 82 5.098 7.049 -6.721 1.00 9.24 C ATOM 736 CD1 TYR A 82 3.971 6.495 -6.166 1.00 8.73 C ATOM 737 CD2 TYR A 82 6.164 6.225 -6.911 1.00 16.93 C ATOM 738 CE1 TYR A 82 3.873 5.165 -5.857 1.00 10.52 C ATOM 739 CE2 TYR A 82 6.137 4.873 -6.617 1.00 18.25 C ATOM 740 CZ TYR A 82 4.983 4.360 -6.076 1.00 14.50 C ATOM 741 OH TYR A 82 4.932 3.013 -5.776 1.00 19.59 O ATOM 742 N GLY A 83 5.584 11.790 -5.597 1.00 7.16 N ATOM 743 CA GLY A 83 6.029 13.174 -5.829 1.00 8.19 C ATOM 744 C GLY A 83 5.597 13.760 -7.112 1.00 7.84 C ATOM 745 O GLY A 83 4.548 13.425 -7.700 1.00 7.91 O ATOM 746 N ALA A 84 6.375 14.729 -7.584 1.00 9.03 N ATOM 747 CA ALA A 84 6.047 15.453 -8.795 1.00 9.75 C ATOM 748 C ALA A 84 6.084 14.579 -10.013 1.00 10.43 C ATOM 749 O ALA A 84 5.307 14.818 -10.935 1.00 14.25 O ATOM 750 CB ALA A 84 7.092 16.591 -8.924 1.00 12.99 C ATOM 751 N ATHR A 85 6.958 13.562 -10.125 0.52 10.80 N ATOM 752 N BTHR A 85 6.978 13.590 -9.989 0.48 11.40 N ATOM 753 CA ATHR A 85 6.995 12.856 -11.407 0.52 11.73 C ATOM 754 CA BTHR A 85 7.210 12.823 -11.211 0.48 11.58 C ATOM 755 C ATHR A 85 5.975 11.739 -11.473 0.52 11.06 C ATOM 756 C BTHR A 85 6.138 11.763 -11.395 0.48 10.11 C ATOM 757 O ATHR A 85 5.604 11.318 -12.561 0.52 13.22 O ATOM 758 O BTHR A 85 5.838 11.431 -12.546 0.48 12.36 O ATOM 759 CB ATHR A 85 8.347 12.163 -11.652 0.52 14.78 C ATOM 760 CB BTHR A 85 8.625 12.230 -11.125 0.48 14.30 C ATOM 761 OG1ATHR A 85 8.661 11.346 -10.524 0.52 19.12 O ATOM 762 OG1BTHR A 85 9.557 13.317 -11.051 0.48 19.46 O ATOM 763 CG2ATHR A 85 9.403 13.242 -11.817 0.52 17.35 C ATOM 764 CG2BTHR A 85 8.900 11.423 -12.382 0.48 16.91 C ATOM 765 N GLY A 86 5.591 11.206 -10.317 1.00 9.94 N ATOM 766 CA GLY A 86 4.754 10.021 -10.398 1.00 9.10 C ATOM 767 C GLY A 86 5.503 8.832 -11.018 1.00 9.25 C ATOM 768 O GLY A 86 6.714 8.749 -10.961 1.00 11.51 O ATOM 769 N AHIS A 87 4.672 7.967 -11.630 0.63 8.80 N ATOM 770 N BHIS A 87 4.711 7.908 -11.578 0.36 9.00 N ATOM 771 CA AHIS A 87 5.195 6.802 -12.354 0.63 9.45 C ATOM 772 CA BHIS A 87 5.111 6.748 -12.377 0.36 9.67 C ATOM 773 C AHIS A 87 4.382 6.844 -13.634 0.63 8.18 C ATOM 774 C BHIS A 87 4.259 6.847 -13.648 0.36 9.64 C ATOM 775 O AHIS A 87 3.299 6.191 -13.689 0.63 8.48 O ATOM 776 O BHIS A 87 3.117 6.348 -13.660 0.36 8.75 O ATOM 777 CB AHIS A 87 4.988 5.475 -11.594 0.63 10.53 C ATOM 778 CB BHIS A 87 4.876 5.403 -11.702 0.36 12.47 C ATOM 779 CG AHIS A 87 5.492 4.318 -12.373 0.63 11.99 C ATOM 780 CG BHIS A 87 5.317 4.176 -12.432 0.36 13.65 C ATOM 781 ND1AHIS A 87 6.643 3.662 -12.021 0.63 14.02 N ATOM 782 ND1BHIS A 87 5.224 2.899 -11.906 0.36 15.95 N ATOM 783 CD2AHIS A 87 5.007 3.700 -13.491 0.63 12.94 C ATOM 784 CD2BHIS A 87 5.860 3.998 -13.665 0.36 13.97 C ATOM 785 CE1AHIS A 87 6.838 2.707 -12.900 0.63 15.02 C ATOM 786 CE1BHIS A 87 5.685 2.029 -12.773 0.36 16.56 C ATOM 787 NE2AHIS A 87 5.869 2.718 -13.806 0.63 14.27 N ATOM 788 NE2BHIS A 87 6.081 2.673 -13.865 0.36 15.94 N ATOM 789 N PRO A 88 4.787 7.518 -14.653 1.00 8.99 N ATOM 790 CA PRO A 88 3.936 7.785 -15.805 1.00 9.13 C ATOM 791 C PRO A 88 3.320 6.521 -16.396 1.00 8.91 C ATOM 792 O PRO A 88 4.018 5.510 -16.593 1.00 9.42 O ATOM 793 CB PRO A 88 4.870 8.442 -16.801 1.00 11.22 C ATOM 794 CG PRO A 88 5.850 9.196 -15.921 1.00 12.70 C ATOM 795 CD PRO A 88 6.085 8.241 -14.726 1.00 11.85 C ATOM 796 N GLY A 89 2.021 6.595 -16.598 1.00 9.73 N ATOM 797 CA GLY A 89 1.219 5.501 -17.058 1.00 11.13 C ATOM 798 C GLY A 89 0.393 4.830 -15.960 1.00 11.86 C ATOM 799 O GLY A 89 -0.666 4.230 -16.253 1.00 14.39 O ATOM 800 N ILE A 90 0.897 4.890 -14.720 1.00 11.10 N ATOM 801 CA ILE A 90 0.292 4.245 -13.555 1.00 11.89 C ATOM 802 C ILE A 90 -0.085 5.284 -12.480 1.00 10.70 C ATOM 803 O ILE A 90 -1.228 5.250 -12.000 1.00 13.19 O ATOM 804 CB ILE A 90 1.200 3.162 -12.922 1.00 12.97 C ATOM 805 CG1 ILE A 90 1.814 2.138 -13.876 1.00 14.17 C ATOM 806 CG2 ILE A 90 0.457 2.502 -11.782 1.00 17.24 C ATOM 807 CD1 ILE A 90 0.778 1.266 -14.511 1.00 15.50 C ATOM 808 N ILE A 91 0.821 6.112 -12.075 1.00 9.23 N ATOM 809 CA ILE A 91 0.653 7.110 -11.037 1.00 8.99 C ATOM 810 C ILE A 91 0.901 8.496 -11.635 1.00 8.59 C ATOM 811 O ILE A 91 2.021 8.766 -12.040 1.00 9.03 O ATOM 812 CB ILE A 91 1.594 6.888 -9.837 1.00 9.76 C ATOM 813 CG1 ILE A 91 1.606 5.472 -9.262 1.00 11.93 C ATOM 814 CG2 ILE A 91 1.304 7.947 -8.757 1.00 9.60 C ATOM 815 CD1 ILE A 91 0.316 5.019 -8.671 1.00 16.19 C ATOM 816 N PRO A 92 -0.137 9.336 -11.704 1.00 8.80 N ATOM 817 CA PRO A 92 0.063 10.672 -12.302 1.00 9.54 C ATOM 818 C PRO A 92 0.940 11.571 -11.425 1.00 8.22 C ATOM 819 O PRO A 92 1.229 11.296 -10.273 1.00 7.55 O ATOM 820 CB PRO A 92 -1.362 11.250 -12.419 1.00 13.33 C ATOM 821 CG PRO A 92 -2.221 10.371 -11.614 1.00 17.04 C ATOM 822 CD PRO A 92 -1.515 9.097 -11.289 1.00 11.89 C ATOM 823 N PRO A 93 1.381 12.682 -11.971 1.00 9.35 N ATOM 824 CA PRO A 93 2.167 13.653 -11.191 1.00 8.69 C ATOM 825 C PRO A 93 1.349 14.151 -9.985 1.00 7.22 C ATOM 826 O PRO A 93 0.154 14.382 -10.091 1.00 8.46 O ATOM 827 CB PRO A 93 2.416 14.813 -12.174 1.00 11.35 C ATOM 828 CG PRO A 93 2.383 14.114 -13.525 1.00 13.39 C ATOM 829 CD PRO A 93 1.232 13.133 -13.369 1.00 12.21 C ATOM 830 N HIS A 94 2.012 14.341 -8.835 1.00 6.51 N ATOM 831 CA HIS A 94 1.407 14.948 -7.672 1.00 6.63 C ATOM 832 C HIS A 94 0.160 14.165 -7.175 1.00 6.32 C ATOM 833 O HIS A 94 -0.767 14.769 -6.678 1.00 8.78 O ATOM 834 CB HIS A 94 1.033 16.408 -7.931 1.00 9.15 C ATOM 835 CG HIS A 94 2.040 17.204 -8.632 1.00 10.54 C ATOM 836 ND1 HIS A 94 3.166 17.564 -7.978 1.00 11.34 N ATOM 837 CD2 HIS A 94 2.081 17.698 -9.861 1.00 11.39 C ATOM 838 CE1 HIS A 94 3.895 18.288 -8.798 1.00 11.98 C ATOM 839 NE2 HIS A 94 3.240 18.386 -9.988 1.00 12.34 N ATOM 840 N ALA A 95 0.188 12.849 -7.264 1.00 6.29 N ATOM 841 CA ALA A 95 -0.968 12.048 -6.915 1.00 6.70 C ATOM 842 C ALA A 95 -1.031 11.720 -5.431 1.00 6.17 C ATOM 843 O ALA A 95 -0.064 11.267 -4.803 1.00 6.73 O ATOM 844 CB ALA A 95 -0.878 10.691 -7.647 1.00 7.70 C ATOM 845 N THR A 96 -2.245 11.909 -4.858 1.00 6.20 N ATOM 846 CA THR A 96 -2.588 11.375 -3.565 1.00 5.97 C ATOM 847 C THR A 96 -3.053 9.922 -3.753 1.00 5.83 C ATOM 848 O THR A 96 -3.853 9.644 -4.648 1.00 7.37 O ATOM 849 CB THR A 96 -3.723 12.177 -2.960 1.00 7.34 C ATOM 850 OG1 THR A 96 -3.325 13.547 -2.827 1.00 9.22 O ATOM 851 CG2 THR A 96 -4.120 11.659 -1.576 1.00 8.21 C ATOM 852 N LEU A 97 -2.528 9.028 -2.927 1.00 5.88 N ATOM 853 CA LEU A 97 -2.829 7.597 -3.036 1.00 5.81 C ATOM 854 C LEU A 97 -3.589 7.153 -1.777 1.00 5.97 C ATOM 855 O LEU A 97 -3.370 7.693 -0.682 1.00 7.06 O ATOM 856 CB LEU A 97 -1.568 6.779 -3.179 1.00 6.49 C ATOM 857 CG LEU A 97 -0.631 7.164 -4.327 1.00 7.37 C ATOM 858 CD1 LEU A 97 0.541 6.227 -4.399 1.00 9.29 C ATOM 859 CD2 LEU A 97 -1.390 7.215 -5.666 1.00 8.89 C ATOM 860 N VAL A 98 -4.431 6.156 -1.939 1.00 5.87 N ATOM 861 CA VAL A 98 -5.114 5.522 -0.808 1.00 6.01 C ATOM 862 C VAL A 98 -4.789 4.038 -0.819 1.00 5.98 C ATOM 863 O VAL A 98 -5.055 3.367 -1.843 1.00 7.16 O ATOM 864 CB VAL A 98 -6.636 5.787 -0.900 1.00 7.63 C ATOM 865 CG1 VAL A 98 -7.323 4.990 0.211 1.00 10.66 C ATOM 866 CG2 VAL A 98 -6.920 7.274 -0.813 1.00 11.19 C ATOM 867 N PHE A 99 -4.270 3.551 0.266 1.00 6.19 N ATOM 868 CA PHE A 99 -4.013 2.123 0.409 1.00 6.10 C ATOM 869 C PHE A 99 -4.862 1.553 1.543 1.00 6.50 C ATOM 870 O PHE A 99 -4.905 2.117 2.632 1.00 9.70 O ATOM 871 CB PHE A 99 -2.548 1.822 0.732 1.00 7.06 C ATOM 872 CG PHE A 99 -1.621 2.045 -0.450 1.00 7.01 C ATOM 873 CD1 PHE A 99 -1.166 3.307 -0.758 1.00 9.11 C ATOM 874 CD2 PHE A 99 -1.217 1.034 -1.269 1.00 9.43 C ATOM 875 CE1 PHE A 99 -0.287 3.478 -1.811 1.00 10.70 C ATOM 876 CE2 PHE A 99 -0.385 1.231 -2.337 1.00 11.74 C ATOM 877 CZ PHE A 99 0.159 2.458 -2.566 1.00 12.22 C ATOM 878 N ASP A 100 -5.464 0.417 1.272 1.00 5.34 N ATOM 879 CA ASP A 100 -6.160 -0.387 2.285 1.00 5.32 C ATOM 880 C ASP A 100 -5.165 -1.479 2.655 1.00 5.16 C ATOM 881 O ASP A 100 -4.839 -2.307 1.786 1.00 6.05 O ATOM 882 CB ASP A 100 -7.451 -0.932 1.656 1.00 6.16 C ATOM 883 CG ASP A 100 -8.193 -1.949 2.477 1.00 7.02 C ATOM 884 OD1 ASP A 100 -7.634 -2.485 3.439 1.00 6.80 O ATOM 885 OD2 ASP A 100 -9.388 -2.197 2.068 1.00 9.01 O ATOM 886 N VAL A 101 -4.618 -1.431 3.865 1.00 5.21 N ATOM 887 CA VAL A 101 -3.540 -2.313 4.301 1.00 5.14 C ATOM 888 C VAL A 101 -3.974 -3.078 5.526 1.00 5.00 C ATOM 889 O VAL A 101 -4.502 -2.503 6.478 1.00 5.59 O ATOM 890 CB VAL A 101 -2.276 -1.477 4.634 1.00 5.87 C ATOM 891 CG1 VAL A 101 -1.124 -2.402 5.047 1.00 7.30 C ATOM 892 CG2 VAL A 101 -1.847 -0.621 3.465 1.00 6.66 C ATOM 893 N GLU A 102 -3.697 -4.377 5.541 1.00 5.25 N ATOM 894 CA GLU A 102 -3.873 -5.213 6.739 1.00 5.49 C ATOM 895 C GLU A 102 -2.506 -5.761 7.144 1.00 5.07 C ATOM 896 O GLU A 102 -1.828 -6.393 6.323 1.00 5.52 O ATOM 897 CB GLU A 102 -4.849 -6.356 6.448 1.00 6.26 C ATOM 898 CG GLU A 102 -5.197 -7.161 7.722 1.00 6.80 C ATOM 899 CD GLU A 102 -6.144 -8.321 7.478 1.00 8.40 C ATOM 900 OE1 GLU A 102 -6.416 -9.013 8.514 1.00 9.90 O ATOM 901 OE2 GLU A 102 -6.609 -8.513 6.352 1.00 12.33 O ATOM 902 N LEU A 103 -2.116 -5.501 8.387 1.00 5.53 N ATOM 903 CA LEU A 103 -0.853 -5.995 8.912 1.00 5.23 C ATOM 904 C LEU A 103 -1.085 -7.406 9.464 1.00 5.50 C ATOM 905 O LEU A 103 -1.732 -7.575 10.508 1.00 6.70 O ATOM 906 CB LEU A 103 -0.265 -5.047 9.959 1.00 5.69 C ATOM 907 CG LEU A 103 1.079 -5.517 10.550 1.00 6.10 C ATOM 908 CD1 LEU A 103 2.156 -5.695 9.512 1.00 6.67 C ATOM 909 CD2 LEU A 103 1.540 -4.548 11.640 1.00 7.49 C ATOM 910 N LEU A 104 -0.617 -8.400 8.743 1.00 5.63 N ATOM 911 CA LEU A 104 -0.941 -9.802 9.023 1.00 6.04 C ATOM 912 C LEU A 104 -0.052 -10.338 10.174 1.00 6.32 C ATOM 913 O LEU A 104 -0.540 -11.002 11.094 1.00 7.47 O ATOM 914 CB LEU A 104 -0.813 -10.672 7.787 1.00 6.34 C ATOM 915 CG LEU A 104 -1.557 -10.182 6.558 1.00 6.91 C ATOM 916 CD1 LEU A 104 -1.293 -11.147 5.379 1.00 7.90 C ATOM 917 CD2 LEU A 104 -3.064 -10.058 6.775 1.00 8.14 C ATOM 918 N ALYS A 105 1.249 -10.090 10.040 0.79 6.14 N ATOM 919 N BLYS A 105 1.238 -10.074 10.078 0.21 6.31 N ATOM 920 CA ALYS A 105 2.231 -10.636 10.996 0.79 6.82 C ATOM 921 CA BLYS A 105 2.195 -10.618 11.043 0.21 6.73 C ATOM 922 C ALYS A 105 3.541 -9.910 10.738 0.79 6.32 C ATOM 923 C BLYS A 105 3.544 -9.966 10.776 0.21 6.63 C ATOM 924 O ALYS A 105 3.763 -9.216 9.737 0.79 6.39 O ATOM 925 O BLYS A 105 3.772 -9.319 9.754 0.21 8.33 O ATOM 926 CB ALYS A 105 2.439 -12.160 10.803 0.79 7.22 C ATOM 927 CB BLYS A 105 2.270 -12.145 10.942 0.21 7.36 C ATOM 928 CG ALYS A 105 2.884 -12.577 9.390 0.79 7.27 C ATOM 929 CG BLYS A 105 2.736 -12.697 9.599 0.21 6.40 C ATOM 930 CD ALYS A 105 3.095 -14.091 9.270 0.79 8.10 C ATOM 931 CD BLYS A 105 2.878 -14.219 9.603 0.21 8.79 C ATOM 932 CE ALYS A 105 3.293 -14.524 7.847 0.79 9.10 C ATOM 933 CE BLYS A 105 3.339 -14.742 8.263 0.21 9.90 C ATOM 934 NZ ALYS A 105 3.751 -15.939 7.797 0.79 9.29 N ATOM 935 NZ BLYS A 105 4.126 -13.786 7.434 0.21 13.52 N ATOM 936 N LEU A 106 4.459 -10.127 11.723 1.00 7.04 N ATOM 937 CA LEU A 106 5.818 -9.637 11.651 1.00 7.57 C ATOM 938 C LEU A 106 6.752 -10.837 11.656 1.00 8.41 C ATOM 939 O LEU A 106 6.522 -11.813 12.381 1.00 11.73 O ATOM 940 CB LEU A 106 6.156 -8.757 12.860 1.00 8.18 C ATOM 941 CG LEU A 106 5.292 -7.483 12.922 1.00 9.64 C ATOM 942 CD1 LEU A 106 5.375 -6.771 14.275 1.00 11.74 C ATOM 943 CD2 LEU A 106 5.687 -6.463 11.851 1.00 14.46 C ATOM 944 N AGLU A 107 7.816 -10.751 10.850 0.71 8.33 N ATOM 945 N BGLU A 107 7.816 -10.753 10.863 0.29 8.69 N ATOM 946 CA AGLU A 107 8.814 -11.793 10.747 0.71 9.53 C ATOM 947 CA BGLU A 107 8.848 -11.777 10.889 0.29 9.98 C ATOM 948 C AGLU A 107 10.235 -11.263 10.837 0.71 10.30 C ATOM 949 C BGLU A 107 10.217 -11.175 10.568 0.29 10.62 C ATOM 950 O AGLU A 107 10.426 -10.045 10.850 0.71 12.97 O ATOM 951 O BGLU A 107 10.408 -9.969 10.742 0.29 7.66 O ATOM 952 CB AGLU A 107 8.554 -12.625 9.457 0.71 13.31 C ATOM 953 CB BGLU A 107 8.497 -12.911 9.928 0.29 13.62 C ATOM 954 CG AGLU A 107 7.211 -13.332 9.562 0.71 14.45 C ATOM 955 CG BGLU A 107 7.290 -13.749 10.208 0.29 17.38 C ATOM 956 CD AGLU A 107 6.949 -14.350 8.453 0.71 15.27 C ATOM 957 CD BGLU A 107 7.174 -14.611 11.425 0.29 21.13 C ATOM 958 OE1AGLU A 107 7.375 -13.930 7.353 0.71 16.22 O ATOM 959 OE1BGLU A 107 8.119 -15.298 11.861 0.29 22.48 O ATOM 960 OE2AGLU A 107 6.384 -15.441 8.736 0.71 16.76 O ATOM 961 OE2BGLU A 107 6.049 -14.590 11.982 0.29 21.15 O ATOM 962 OXTAGLU A 107 11.061 -12.218 10.939 0.71 15.31 O ATOM 963 OXTBGLU A 107 11.166 -11.864 10.150 0.29 11.39 O TER 964 GLU A 107 HETATM 965 O HOH A 108 2.290 9.917 -5.629 1.00 7.43 O HETATM 966 O HOH A 109 2.811 11.282 -7.981 1.00 7.53 O HETATM 967 O HOH A 110 10.911 -0.742 3.227 1.00 8.77 O HETATM 968 O HOH A 111 -6.800 7.586 5.605 1.00 9.22 O HETATM 969 O HOH A 112 -2.425 14.900 -0.670 1.00 8.55 O HETATM 970 O HOH A 113 -3.352 -0.344 16.530 1.00 10.30 O HETATM 971 O HOH A 114 3.822 -14.042 0.959 1.00 9.92 O HETATM 972 O HOH A 115 -3.203 -10.802 11.922 1.00 10.65 O HETATM 973 O HOH A 116 8.117 7.920 -1.019 1.00 11.10 O HETATM 974 O HOH A 117 -2.365 12.428 3.690 1.00 8.71 O HETATM 975 O HOH A 118 0.820 15.468 7.758 1.00 11.82 O HETATM 976 O HOH A 119 2.548 11.908 8.270 1.00 12.01 O HETATM 977 O HOH A 120 14.668 -2.966 15.843 1.00 13.40 O HETATM 978 O HOH A 121 17.939 -0.026 1.220 1.00 14.79 O HETATM 979 O HOH A 122 -0.409 13.923 4.723 1.00 8.93 O HETATM 980 O HOH A 123 -2.681 15.210 -4.805 1.00 16.21 O HETATM 981 O HOH A 124 2.052 -9.863 -3.180 1.00 12.10 O HETATM 982 O HOH A 125 5.720 1.332 -2.235 1.00 18.13 O HETATM 983 O HOH A 126 -3.039 2.755 14.433 1.00 14.89 O HETATM 984 O HOH A 127 4.871 15.881 -3.812 1.00 10.86 O HETATM 985 O HOH A 128 7.425 -5.678 17.103 1.00 12.20 O HETATM 986 O HOH A 129 6.265 1.164 15.206 1.00 14.30 O HETATM 987 O HOH A 130 5.148 -3.168 19.902 1.00 20.19 O HETATM 988 O HOH A 131 -2.456 13.667 -9.571 1.00 12.60 O HETATM 989 O HOH A 132 3.949 -14.128 3.740 1.00 11.38 O HETATM 990 O HOH A 133 3.284 10.485 -13.849 1.00 11.06 O HETATM 991 O HOH A 134 -0.394 -13.039 13.030 1.00 13.31 O HETATM 992 O HOH A 135 17.118 3.002 4.520 1.00 11.80 O HETATM 993 O HOH A 136 0.920 -15.365 -6.467 0.50 27.98 O HETATM 994 O HOH A 137 -9.534 -8.234 6.535 1.00 12.10 O HETATM 995 O HOH A 138 3.501 -11.318 14.166 1.00 16.68 O HETATM 996 O HOH A 139 13.435 -8.715 8.655 1.00 14.23 O HETATM 997 O HOH A 140 0.715 11.619 9.753 1.00 11.61 O HETATM 998 O HOH A 141 6.335 -16.500 10.902 0.50 23.16 O HETATM 999 O HOH A 142 -5.957 -1.215 16.110 1.00 13.99 O HETATM 1000 O HOH A 143 -2.625 9.217 11.047 1.00 21.54 O HETATM 1001 O HOH A 144 -7.922 -7.497 10.257 1.00 15.55 O HETATM 1002 O HOH A 145 12.306 0.625 15.914 1.00 16.81 O HETATM 1003 O HOH A 146 6.490 -10.031 -1.084 1.00 19.74 O HETATM 1004 O HOH A 147 -0.011 3.992 16.383 1.00 14.11 O HETATM 1005 O HOH A 148 8.546 15.644 -6.005 1.00 16.21 O HETATM 1006 O HOH A 149 3.723 14.464 7.926 1.00 13.26 O HETATM 1007 O HOH A 150 6.128 -17.551 -0.988 1.00 15.01 O HETATM 1008 O HOH A 151 16.490 -7.306 10.143 1.00 14.43 O HETATM 1009 O HOH A 152 -4.335 9.574 -7.287 1.00 15.54 O HETATM 1010 O HOH A 153 3.024 -15.283 -8.251 1.00 17.55 O HETATM 1011 O HOH A 154 -2.889 -15.267 -9.279 0.50 20.90 O HETATM 1012 O HOH A 155 7.341 -8.446 16.975 1.00 16.82 O HETATM 1013 O HOH A 156 6.700 4.947 -16.486 1.00 16.34 O HETATM 1014 O HOH A 157 4.283 17.962 -5.320 1.00 15.64 O HETATM 1015 O HOH A 158 -0.026 -7.544 -9.440 1.00 17.42 O HETATM 1016 O HOH A 159 9.192 13.279 -8.148 1.00 19.00 O HETATM 1017 O HOH A 160 0.099 13.742 9.188 1.00 15.65 O HETATM 1018 O HOH A 161 18.271 -6.471 0.343 1.00 21.13 O HETATM 1019 O HOH A 162 -4.023 -11.081 14.533 1.00 16.96 O HETATM 1020 O HOH A 163 -6.388 -11.110 4.931 1.00 20.65 O HETATM 1021 O HOH A 164 2.937 -13.319 -7.036 1.00 19.47 O HETATM 1022 O HOH A 165 -5.668 3.617 -11.250 1.00 18.87 O HETATM 1023 O HOH A 166 -6.555 9.949 9.923 1.00 18.93 O HETATM 1024 O HOH A 167 6.608 19.575 -0.250 1.00 19.24 O HETATM 1025 O HOH A 168 -3.350 1.576 18.508 1.00 21.01 O HETATM 1026 O HOH A 169 -3.611 -9.321 16.484 1.00 15.57 O HETATM 1027 O HOH A 170 -7.381 9.820 6.892 1.00 23.44 O HETATM 1028 O HOH A 171 2.975 17.728 -14.033 1.00 16.32 O HETATM 1029 O HOH A 172 -5.812 16.075 -5.497 1.00 21.85 O HETATM 1030 O HOH A 173 -1.415 -0.645 -12.413 1.00 20.29 O HETATM 1031 O HOH A 174 0.596 8.801 -15.380 1.00 19.95 O HETATM 1032 O HOH A 175 -10.061 -6.749 8.716 1.00 15.85 O HETATM 1033 O HOH A 176 17.741 4.009 7.285 1.00 19.76 O HETATM 1034 O HOH A 177 -1.040 15.929 -12.221 1.00 17.87 O HETATM 1035 O HOH A 178 5.219 6.392 11.953 1.00 18.85 O HETATM 1036 O HOH A 179 15.023 -5.813 13.578 1.00 25.54 O HETATM 1037 O HOH A 180 -5.301 -15.142 -8.139 0.50 26.86 O HETATM 1038 O HOH A 181 7.565 15.704 -3.443 1.00 16.01 O HETATM 1039 O HOH A 182 10.141 6.418 -2.190 1.00 25.14 O HETATM 1040 O HOH A 183 4.036 9.956 9.616 1.00 21.36 O HETATM 1041 O HOH A 184 11.443 -10.037 14.618 1.00 17.96 O HETATM 1042 O HOH A 185 12.691 -9.668 12.246 1.00 23.84 O HETATM 1043 O HOH A 186 3.416 1.888 -4.112 1.00 24.10 O HETATM 1044 O HOH A 187 -3.090 3.226 -15.011 1.00 20.23 O HETATM 1045 O HOH A 188 6.255 12.904 -14.812 1.00 17.85 O HETATM 1046 O HOH A 189 -3.882 5.417 14.011 1.00 23.77 O HETATM 1047 O HOH A 190 8.830 4.137 10.055 1.00 21.85 O HETATM 1048 O HOH A 191 18.689 2.384 2.290 1.00 18.18 O HETATM 1049 O HOH A 192 3.498 -17.804 -1.452 1.00 15.36 O HETATM 1050 O HOH A 193 9.147 1.372 14.544 1.00 31.66 O HETATM 1051 O HOH A 194 5.306 17.020 -12.564 1.00 23.35 O HETATM 1052 O HOH A 195 -4.575 11.508 -9.018 0.50 16.58 O HETATM 1053 O HOH A 196 -5.888 14.856 -2.125 0.50 13.16 O HETATM 1054 O HOH A 197 5.467 -10.351 16.395 1.00 18.84 O HETATM 1055 O HOH A 198 -3.179 3.366 -12.738 1.00 25.81 O HETATM 1056 O HOH A 199 -8.546 -5.523 -3.866 0.50 28.57 O HETATM 1057 O HOH A 200 8.723 10.607 -3.842 0.50 24.06 O HETATM 1058 O HOH A 201 -10.475 -0.444 -9.326 1.00 26.14 O HETATM 1059 O HOH A 202 12.440 -8.891 4.425 1.00 19.81 O HETATM 1060 O HOH A 203 -0.323 6.647 15.768 1.00 26.87 O HETATM 1061 O HOH A 204 4.724 -10.642 -3.034 1.00 19.63 O HETATM 1062 O HOH A 205 6.342 -15.140 0.248 1.00 21.35 O HETATM 1063 O HOH A 206 -5.491 -10.693 10.355 0.50 21.72 O HETATM 1064 O HOH A 207 -8.874 9.627 2.655 0.50 26.42 O HETATM 1065 O HOH A 208 -1.533 -5.644 -9.748 0.50 28.41 O HETATM 1066 O HOH A 209 10.792 5.016 1.402 0.50 20.89 O HETATM 1067 O HOH A 210 -4.293 7.537 12.881 0.50 27.44 O HETATM 1068 O HOH A 211 -9.576 -2.556 -0.686 1.00 22.25 O HETATM 1069 O HOH A 212 12.678 -7.331 2.169 1.00 19.02 O HETATM 1070 O HOH A 213 -5.795 1.165 -12.478 1.00 20.81 O HETATM 1071 O HOH A 214 6.195 11.960 9.119 1.00 30.99 O HETATM 1072 O HOH A 215 -8.601 -5.586 -9.644 1.00 33.33 O HETATM 1073 O HOH A 216 12.916 4.705 6.658 0.50 23.45 O HETATM 1074 O HOH A 217 1.903 -0.408 -4.563 1.00 30.63 O HETATM 1075 O HOH A 218 2.606 11.497 -16.395 1.00 24.97 O HETATM 1076 O HOH A 219 -8.594 -0.594 -11.606 1.00 23.01 O HETATM 1077 O HOH A 220 -9.932 -6.797 13.877 1.00 25.11 O HETATM 1078 O HOH A 221 -7.171 5.145 -12.859 0.50 23.53 O HETATM 1079 O HOH A 222 -7.184 9.750 -9.549 1.00 26.91 O HETATM 1080 O HOH A 223 1.527 -12.680 15.094 1.00 26.51 O HETATM 1081 O HOH A 224 1.678 9.665 10.467 0.50 22.37 O HETATM 1082 O HOH A 225 -0.505 -14.685 -10.720 1.00 28.84 O MASTER 237 0 0 3 10 0 0 6 1081 1 0 9 END