HEADER TRANSFERASE 17-JUL-09 3IBW TITLE CRYSTAL STRUCTURE OF THE ACT DOMAIN FROM GTP TITLE 2 PYROPHOSPHOKINASE OF CHLOROBIUM TEPIDUM. NORTHEAST TITLE 3 STRUCTURAL GENOMICS CONSORTIUM TARGET CTR148A COMPND MOL_ID: 1; COMPND 2 MOLECULE: GTP PYROPHOSPHOKINASE; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: ACT DOMAIN; COMPND 5 EC: 2.7.6.5; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CHLOROBACULUM TEPIDUM; SOURCE 3 ORGANISM_TAXID: 1097; SOURCE 4 STRAIN: ATCC 49652/DSM 12025/TLS; SOURCE 5 GENE: CT1545, RELA; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET 21-23C KEYWDS GTP PYROPHOSPHOKINASE, ACT DOMAIN, KINASE, TRANSFERASE, KEYWDS 2 NESG, CTR148A, STRUCTURAL GENOMICS, PSI-2, PROTEIN KEYWDS 3 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS KEYWDS 4 CONSORTIUM EXPDTA X-RAY DIFFRACTION AUTHOR S.VOROBIEV,M.SU,J.SEETHARAMAN,J.JANJUA,R.XIAO,C.CICCOSANTI, AUTHOR 2 H.WANG,J.K.EVERETT,R.NAIR,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM AUTHOR 4 (NESG) REVDAT 1 28-JUL-09 3IBW 0 JRNL AUTH S.VOROBIEV,M.SU,J.SEETHARAMAN,J.JANJUA,R.XIAO, JRNL AUTH 2 C.CICCOSANTI,H.WANG,J.K.EVERETT,R.NAIR,T.B.ACTON, JRNL AUTH 3 B.ROST,G.T.MONTELIONE,L.TONG,J.F.HUNT JRNL TITL CRYSTAL STRUCTURE OF THE ACT DOMAIN FROM GTP JRNL TITL 2 PYROPHOSPHOKINASE OF CHLOROBIUM TEPIDUM. JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.93 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.2 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.93 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.93 REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 89532.648 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 95.2 REMARK 3 NUMBER OF REFLECTIONS : 26944 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 SET) : 0.198 REMARK 3 FREE R VALUE : 0.192 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1343 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.005 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.93 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.05 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 87.80 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 3901 REMARK 3 BIN R VALUE (WORKING SET) : 0.1880 REMARK 3 BIN FREE R VALUE : 0.1810 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.50 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 226 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.012 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1206 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 151 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 9.50 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 22.50 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.20000 REMARK 3 B22 (A**2) : 0.20000 REMARK 3 B33 (A**2) : -0.40000 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 COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.20 REMARK 3 ESD FROM SIGMAA (A) : 0.07 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.20 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.09 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.007 REMARK 3 BOND ANGLES (DEGREES) : 1.30 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 25.00 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.84 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.40 REMARK 3 BSOL : 57.35 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : DNA-RNA_REP.PARAM REMARK 3 PARAMETER FILE 3 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 4 : ION.PARAM REMARK 3 PARAMETER FILE 5 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : DNA-RNA.TOP REMARK 3 TOPOLOGY FILE 3 : WATER.TOP REMARK 3 TOPOLOGY FILE 4 : ION.TOP REMARK 3 TOPOLOGY FILE 5 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3IBW COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUL-09. REMARK 100 THE RCSB ID CODE IS RCSB054219. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-JUL-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : NSLS REMARK 200 BEAMLINE : X4C REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97853 REMARK 200 MONOCHROMATOR : SI 111 CHANNEL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR CCD 165 MM REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 28229 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.930 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.7 REMARK 200 DATA REDUNDANCY : 8.400 REMARK 200 R MERGE (I) : 0.07400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 34.9000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.93 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.96 REMARK 200 COMPLETENESS FOR SHELL (%) : 96.9 REMARK 200 DATA REDUNDANCY IN SHELL : 5.80 REMARK 200 R MERGE FOR SHELL (I) : 0.29000 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 9.500 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD REMARK 200 SOFTWARE USED: BNP, RESOLVE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 48.14 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 8000, 0.17 AMMONIUM REMARK 280 PHOSPHATE, 0.085M CACODYLIC ACID, 15% GLYCEROL, PH 6.5 , VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z+1/2 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 46.98150 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 32.15300 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 32.15300 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 70.47225 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 32.15300 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 32.15300 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 23.49075 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 32.15300 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 32.15300 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 70.47225 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 32.15300 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 32.15300 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 23.49075 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 46.98150 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: DIMER ACCORDING TO AGGREGATION SCREENING REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1470 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 7920 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -0.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 MSE A 652 REMARK 465 LEU A 732 REMARK 465 GLU A 733 REMARK 465 HIS A 734 REMARK 465 HIS A 735 REMARK 465 HIS A 736 REMARK 465 HIS A 737 REMARK 465 HIS A 738 REMARK 465 HIS A 739 REMARK 465 MSE B 652 REMARK 465 SER B 730 REMARK 465 ASN B 731 REMARK 465 LEU B 732 REMARK 465 GLU B 733 REMARK 465 HIS B 734 REMARK 465 HIS B 735 REMARK 465 HIS B 736 REMARK 465 HIS B 737 REMARK 465 HIS B 738 REMARK 465 HIS B 739 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 THR A 653 OG1 CG2 REMARK 470 ASN A 731 CG OD1 ND2 REMARK 470 THR B 653 OG1 CG2 REMARK 470 LYS B 666 CG CD CE NZ REMARK 470 ASN B 667 CG OD1 ND2 REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH B 906 DISTANCE = 6.34 ANGSTROMS REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: CTR148A RELATED DB: TARGETDB DBREF 3IBW A 653 731 UNP Q8KC80 Q8KC80_CHLTE 653 731 DBREF 3IBW B 653 731 UNP Q8KC80 Q8KC80_CHLTE 653 731 SEQADV 3IBW MSE A 652 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW ASN A 667 UNP Q8KC80 ILE 667 ENGINEERED SEQADV 3IBW LEU A 732 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW GLU A 733 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS A 734 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS A 735 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS A 736 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS A 737 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS A 738 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS A 739 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW MSE B 652 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW ASN B 667 UNP Q8KC80 ILE 667 ENGINEERED SEQADV 3IBW LEU B 732 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW GLU B 733 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS B 734 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS B 735 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS B 736 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS B 737 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS B 738 UNP Q8KC80 EXPRESSION TAG SEQADV 3IBW HIS B 739 UNP Q8KC80 EXPRESSION TAG SEQRES 1 A 88 MSE THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU SEQRES 2 A 88 ASP LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SEQRES 3 A 88 SER LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN SEQRES 4 A 88 ALA LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE SEQRES 5 A 88 VAL LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS SEQRES 6 A 88 LEU ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SEQRES 7 A 88 SER ASN LEU GLU HIS HIS HIS HIS HIS HIS SEQRES 1 B 88 MSE THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU SEQRES 2 B 88 ASP LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SEQRES 3 B 88 SER LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN SEQRES 4 B 88 ALA LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE SEQRES 5 B 88 VAL LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS SEQRES 6 B 88 LEU ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SEQRES 7 B 88 SER ASN LEU GLU HIS HIS HIS HIS HIS HIS MODRES 3IBW MSE A 669 MET SELENOMETHIONINE MODRES 3IBW MSE A 701 MET SELENOMETHIONINE MODRES 3IBW MSE A 714 MET SELENOMETHIONINE MODRES 3IBW MSE B 669 MET SELENOMETHIONINE MODRES 3IBW MSE B 701 MET SELENOMETHIONINE MODRES 3IBW MSE B 714 MET SELENOMETHIONINE HET MSE A 669 8 HET MSE A 701 8 HET MSE A 714 8 HET MSE B 669 8 HET MSE B 701 8 HET MSE B 714 8 HETNAM MSE SELENOMETHIONINE FORMUL 1 MSE 6(C5 H11 N O2 SE) FORMUL 3 HOH *151(H2 O) HELIX 1 1 GLY A 668 PHE A 680 1 13 HELIX 2 2 ASN A 706 LYS A 719 1 14 HELIX 3 3 GLY B 668 PHE B 680 1 13 HELIX 4 4 ASN B 706 LYS B 719 1 14 SHEET 1 A 8 VAL A 723 LEU A 729 0 SHEET 2 A 8 PHE A 655 GLU A 664 -1 N ARG A 660 O GLU A 727 SHEET 3 A 8 ILE A 695 VAL A 704 -1 O LEU A 700 N ILE A 659 SHEET 4 A 8 ASN A 683 LYS A 692 -1 N ARG A 685 O MSE A 701 SHEET 5 A 8 ASN B 683 LYS B 692 -1 O LEU B 689 N ILE A 687 SHEET 6 A 8 ILE B 695 VAL B 704 -1 O MSE B 701 N ARG B 685 SHEET 7 A 8 PHE B 655 GLU B 664 -1 N GLY B 663 O PHE B 696 SHEET 8 A 8 VAL B 723 LEU B 729 -1 O GLU B 727 N ARG B 660 LINK C GLY A 668 N MSE A 669 1555 1555 1.33 LINK C MSE A 669 N THR A 670 1555 1555 1.33 LINK C LEU A 700 N MSE A 701 1555 1555 1.33 LINK C MSE A 701 N ILE A 702 1555 1555 1.33 LINK C LEU A 713 N MSE A 714 1555 1555 1.33 LINK C MSE A 714 N ASP A 715 1555 1555 1.33 LINK C GLY B 668 N MSE B 669 1555 1555 1.33 LINK C MSE B 669 N THR B 670 1555 1555 1.33 LINK C LEU B 700 N MSE B 701 1555 1555 1.34 LINK C MSE B 701 N ILE B 702 1555 1555 1.33 LINK C LEU B 713 N MSE B 714 1555 1555 1.33 LINK C MSE B 714 N ASP B 715 1555 1555 1.33 CRYST1 64.306 64.306 93.963 90.00 90.00 90.00 P 43 21 2 16 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 0.015551 0.000000 0.000000 0.00000 SCALE2 0.000000 0.015551 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010642 0.00000 REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3IBW.PDB, MODEL/S 1 3IBW.PDB REMARK PdbStat -- SEQRES 1 A 307 THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU ASP SEQRES 2 A 307 LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SER SEQRES 3 A 307 LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN ALA SEQRES 4 A 307 LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE VAL SEQRES 5 A 307 LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS LEU SEQRES 6 A 307 ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SER SEQRES 7 A 307 ASN THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU SEQRES 8 A 307 ASP LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SEQRES 9 A 307 SER LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN SEQRES 10 A 307 ALA LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE SEQRES 11 A 307 VAL LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS SEQRES 12 A 307 LEU ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SEQRES 13 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 19 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 20 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 21 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 22 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 23 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 24 A 307 HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3IBW.PDB, MODEL/S 1 3IBW.PDB REMARK PdbStat -- SEQRES 1 A 307 THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU ASP SEQRES 2 A 307 LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SER SEQRES 3 A 307 LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN ALA SEQRES 4 A 307 LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE VAL SEQRES 5 A 307 LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS LEU SEQRES 6 A 307 ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SER SEQRES 7 A 307 ASN THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU SEQRES 8 A 307 ASP LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SEQRES 9 A 307 SER LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN SEQRES 10 A 307 ALA LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE SEQRES 11 A 307 VAL LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS SEQRES 12 A 307 LEU ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SEQRES 13 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 19 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 20 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 21 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 22 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 23 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 24 A 307 HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3IBW.PDB, MODEL/S 1 3IBW.PDB REMARK PdbStat -- SEQRES 1 A 307 THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU ASP SEQRES 2 A 307 LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SER SEQRES 3 A 307 LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN ALA SEQRES 4 A 307 LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE VAL SEQRES 5 A 307 LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS LEU SEQRES 6 A 307 ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SER SEQRES 7 A 307 ASN THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU SEQRES 8 A 307 ASP LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SEQRES 9 A 307 SER LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN SEQRES 10 A 307 ALA LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE SEQRES 11 A 307 VAL LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS SEQRES 12 A 307 LEU ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SEQRES 13 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 19 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 20 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 21 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 22 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 23 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 24 A 307 HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3IBW.PDB, MODEL/S 1 3IBW.PDB REMARK PdbStat -- SEQRES 1 A 307 THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU ASP SEQRES 2 A 307 LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SER SEQRES 3 A 307 LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN ALA SEQRES 4 A 307 LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE VAL SEQRES 5 A 307 LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS LEU SEQRES 6 A 307 ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SER SEQRES 7 A 307 ASN THR ASP PHE LEU ALA GLY ILE ARG ILE VAL GLY GLU SEQRES 8 A 307 ASP LYS ASN GLY MSE THR ASN GLN ILE THR GLY VAL ILE SEQRES 9 A 307 SER LYS PHE ASP THR ASN ILE ARG THR ILE VAL LEU ASN SEQRES 10 A 307 ALA LYS ASP GLY ILE PHE THR CYS ASN LEU MSE ILE PHE SEQRES 11 A 307 VAL LYS ASN THR ASP LYS LEU THR THR LEU MSE ASP LYS SEQRES 12 A 307 LEU ARG LYS VAL GLN GLY VAL PHE THR VAL GLU ARG LEU SEQRES 13 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 19 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 20 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 21 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 22 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 23 A 307 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 24 A 307 HOH HOH HOH HOH HOH HOH HOH HOH MODEL 1 REMARK CONFORMATION 1 ENERGY 0.0000 REMARK FAMILY or FILE: 3IBW.pdb ATOM 1 N THR A 2 2.679 -9.610 -25.324 1.00 38.97 N ATOM 2 CA THR A 2 2.203 -8.390 -24.615 1.00 36.22 C ATOM 3 C THR A 2 1.844 -8.706 -23.163 1.00 34.46 C ATOM 4 O THR A 2 1.985 -9.846 -22.716 1.00 33.99 O ATOM 5 CB THR A 2 1.012 -7.795 -25.347 1.00 37.62 C ATOM 6 N ASP A 3 1.376 -7.697 -22.433 1.00 32.38 N ATOM 7 CA ASP A 3 1.042 -7.865 -21.021 1.00 30.41 C ATOM 8 C ASP A 3 0.082 -9.008 -20.731 1.00 29.06 C ATOM 9 O ASP A 3 -0.841 -9.261 -21.502 1.00 31.42 O ATOM 10 CB ASP A 3 0.468 -6.559 -20.452 1.00 32.34 C ATOM 11 CG ASP A 3 1.495 -5.440 -20.390 1.00 34.27 C ATOM 12 OD1 ASP A 3 2.614 -5.617 -20.917 1.00 37.70 O ATOM 13 OD2 ASP A 3 1.175 -4.376 -19.814 1.00 40.85 O ATOM 14 N PHE A 4 0.318 -9.711 -19.626 1.00 24.43 N ATOM 15 CA PHE A 4 -0.554 -10.811 -19.230 1.00 21.33 C ATOM 16 C PHE A 4 -1.012 -10.587 -17.791 1.00 21.21 C ATOM 17 O PHE A 4 -0.384 -9.838 -17.037 1.00 16.59 O ATOM 18 CB PHE A 4 0.160 -12.166 -19.359 1.00 21.89 C ATOM 19 CG PHE A 4 1.227 -12.394 -18.332 1.00 21.12 C ATOM 20 CD1 PHE A 4 1.013 -13.263 -17.266 1.00 15.76 C ATOM 21 CD2 PHE A 4 2.443 -11.725 -18.418 1.00 20.81 C ATOM 22 CE1 PHE A 4 1.999 -13.466 -16.303 1.00 18.52 C ATOM 23 CE2 PHE A 4 3.432 -11.919 -17.461 1.00 24.60 C ATOM 24 CZ PHE A 4 3.208 -12.790 -16.399 1.00 19.97 C ATOM 25 N LEU A 5 -2.111 -11.234 -17.420 1.00 18.42 N ATOM 26 CA LEU A 5 -2.668 -11.090 -16.082 1.00 19.38 C ATOM 27 C LEU A 5 -1.965 -11.984 -15.074 1.00 16.86 C ATOM 28 O LEU A 5 -1.855 -13.197 -15.277 1.00 15.96 O ATOM 29 CB LEU A 5 -4.167 -11.421 -16.100 1.00 19.22 C ATOM 30 CG LEU A 5 -4.958 -11.094 -14.828 1.00 25.21 C ATOM 31 CD1 LEU A 5 -5.039 -9.579 -14.647 1.00 26.63 C ATOM 32 CD2 LEU A 5 -6.354 -11.695 -14.925 1.00 31.78 C ATOM 33 N ALA A 6 -1.480 -11.377 -13.991 1.00 16.62 N ATOM 34 CA ALA A 6 -0.803 -12.109 -12.928 1.00 14.71 C ATOM 35 C ALA A 6 -1.370 -11.702 -11.568 1.00 17.05 C ATOM 36 O ALA A 6 -1.887 -10.594 -11.403 1.00 15.84 O ATOM 37 CB ALA A 6 0.696 -11.839 -12.957 1.00 11.76 C ATOM 38 N GLY A 7 -1.270 -12.610 -10.601 1.00 15.78 N ATOM 39 CA GLY A 7 -1.764 -12.337 -9.265 1.00 16.01 C ATOM 40 C GLY A 7 -0.638 -12.372 -8.249 1.00 16.05 C ATOM 41 O GLY A 7 0.299 -13.166 -8.378 1.00 14.50 O ATOM 42 N ILE A 8 -0.728 -11.507 -7.241 1.00 13.69 N ATOM 43 CA ILE A 8 0.274 -11.429 -6.177 1.00 12.78 C ATOM 44 C ILE A 8 -0.457 -11.350 -4.836 1.00 12.58 C ATOM 45 O ILE A 8 -1.418 -10.595 -4.696 1.00 13.64 O ATOM 46 CB ILE A 8 1.146 -10.142 -6.271 1.00 14.12 C ATOM 47 CG1 ILE A 8 1.899 -10.081 -7.600 1.00 13.40 C ATOM 48 CG2 ILE A 8 2.133 -10.099 -5.103 1.00 12.54 C ATOM 49 CD1 ILE A 8 2.666 -8.780 -7.785 1.00 14.33 C ATOM 50 N ARG A 9 -0.007 -12.129 -3.859 1.00 10.75 N ATOM 51 CA ARG A 9 -0.616 -12.090 -2.537 1.00 9.35 C ATOM 52 C ARG A 9 0.423 -11.642 -1.520 1.00 11.46 C ATOM 53 O ARG A 9 1.519 -12.203 -1.450 1.00 10.48 O ATOM 54 CB ARG A 9 -1.162 -13.459 -2.136 1.00 9.20 C ATOM 55 CG ARG A 9 -1.642 -13.520 -0.684 1.00 14.12 C ATOM 56 CD ARG A 9 -2.480 -14.762 -0.449 1.00 20.89 C ATOM 57 NE ARG A 9 -2.816 -14.982 0.957 1.00 17.35 N ATOM 58 CZ ARG A 9 -3.866 -14.456 1.578 1.00 21.02 C ATOM 59 NH1 ARG A 9 -4.694 -13.649 0.928 1.00 17.14 N ATOM 60 NH2 ARG A 9 -4.107 -14.764 2.846 1.00 20.71 N ATOM 61 N ILE A 10 0.068 -10.626 -0.739 1.00 10.77 N ATOM 62 CA ILE A 10 0.952 -10.088 0.289 1.00 10.93 C ATOM 63 C ILE A 10 0.276 -10.233 1.649 1.00 13.28 C ATOM 64 O ILE A 10 -0.920 -9.975 1.784 1.00 10.20 O ATOM 65 CB ILE A 10 1.230 -8.576 0.064 1.00 12.65 C ATOM 66 CG1 ILE A 10 1.780 -8.348 -1.343 1.00 10.33 C ATOM 67 CG2 ILE A 10 2.211 -8.041 1.115 1.00 9.58 C ATOM 68 CD1 ILE A 10 0.791 -7.673 -2.271 1.00 16.96 C ATOM 69 N VAL A 11 1.040 -10.664 2.648 1.00 13.08 N ATOM 70 CA VAL A 11 0.526 -10.798 4.008 1.00 10.95 C ATOM 71 C VAL A 11 1.578 -10.104 4.882 1.00 10.46 C ATOM 72 O VAL A 11 2.781 -10.350 4.739 1.00 9.82 O ATOM 73 CB VAL A 11 0.359 -12.284 4.430 1.00 10.45 C ATOM 74 CG1 VAL A 11 -0.234 -12.350 5.846 1.00 13.59 C ATOM 75 CG2 VAL A 11 -0.551 -13.015 3.439 1.00 10.27 C ATOM 76 N GLY A 12 1.122 -9.230 5.775 1.00 10.58 N ATOM 77 CA GLY A 12 2.038 -8.500 6.632 1.00 10.63 C ATOM 78 C GLY A 12 1.408 -8.041 7.933 1.00 11.35 C ATOM 79 O GLY A 12 0.239 -8.307 8.186 1.00 11.39 O ATOM 80 N GLU A 13 2.182 -7.332 8.746 1.00 14.06 N ATOM 81 CA GLU A 13 1.700 -6.847 10.034 1.00 16.15 C ATOM 82 C GLU A 13 0.839 -5.603 9.881 1.00 14.58 C ATOM 83 O GLU A 13 1.163 -4.712 9.103 1.00 16.11 O ATOM 84 CB GLU A 13 2.889 -6.540 10.953 1.00 18.62 C ATOM 85 CG GLU A 13 3.813 -5.457 10.420 1.00 23.45 C ATOM 86 CD GLU A 13 4.957 -5.134 11.371 1.00 29.68 C ATOM 87 OE1 GLU A 13 5.262 -5.972 12.241 1.00 31.71 O ATOM 88 OE2 GLU A 13 5.552 -4.043 11.241 1.00 33.95 O ATOM 89 N ASP A 14 -0.267 -5.549 10.615 1.00 16.80 N ATOM 90 CA ASP A 14 -1.159 -4.395 10.560 1.00 18.29 C ATOM 91 C ASP A 14 -0.744 -3.457 11.690 1.00 23.09 C ATOM 92 O ASP A 14 -1.393 -3.374 12.729 1.00 23.79 O ATOM 93 CB ASP A 14 -2.614 -4.856 10.721 1.00 20.13 C ATOM 94 CG ASP A 14 -3.598 -3.702 10.793 1.00 23.31 C ATOM 95 OD1 ASP A 14 -3.352 -2.650 10.164 1.00 20.26 O ATOM 96 OD2 ASP A 14 -4.633 -3.858 11.474 1.00 23.55 O ATOM 97 N LYS A 15 0.345 -2.739 11.447 1.00 23.92 N ATOM 98 CA LYS A 15 0.938 -1.808 12.401 1.00 28.91 C ATOM 99 C LYS A 15 1.587 -0.651 11.676 1.00 30.08 C ATOM 100 O LYS A 15 1.776 -0.686 10.465 1.00 32.04 O ATOM 101 CB LYS A 15 2.133 -2.453 13.104 1.00 30.49 C ATOM 102 CG LYS A 15 1.897 -3.518 14.145 1.00 36.12 C ATOM 103 CD LYS A 15 3.230 -4.030 14.693 1.00 41.33 C ATOM 104 CE LYS A 15 3.076 -4.728 16.033 1.00 45.95 C ATOM 105 NZ LYS A 15 4.394 -5.231 16.517 1.00 43.88 N ATOM 106 N ASN A 16 1.895 0.390 12.435 1.00 30.46 N ATOM 107 CA ASN A 16 2.709 1.474 11.913 1.00 31.26 C ATOM 108 C ASN A 16 2.459 1.974 10.490 1.00 27.05 C ATOM 109 O ASN A 16 3.417 2.206 9.742 1.00 27.96 O ATOM 110 CB ASN A 16 4.169 0.979 11.992 1.00 32.63 C ATOM 111 CG ASN A 16 4.486 0.218 13.300 1.00 39.18 C ATOM 112 OD1 ASN A 16 4.989 -0.915 13.280 1.00 44.76 O ATOM 113 ND2 ASN A 16 4.198 0.849 14.432 1.00 40.24 N ATOM 114 N GLY A 17 1.194 2.120 10.117 1.00 24.78 N ATOM 115 CA GLY A 17 0.864 2.592 8.785 1.00 20.73 C ATOM 116 C GLY A 17 1.203 1.652 7.636 1.00 20.21 C ATOM 117 O GLY A 17 1.384 2.090 6.499 1.00 19.38 O HETATM 118 N MSE A 18 1.276 0.357 7.920 1.00 19.41 N HETATM 119 CA MSE A 18 1.617 -0.630 6.896 1.00 18.95 C HETATM 120 C MSE A 18 0.647 -0.760 5.715 1.00 15.62 C HETATM 121 O MSE A 18 1.086 -0.955 4.580 1.00 15.86 O HETATM 122 CB MSE A 18 1.797 -2.006 7.540 1.00 18.38 C HETATM 123 CG MSE A 18 3.132 -2.218 8.242 1.00 24.08 C HETATM 124 SE MSE A 18 4.628 -2.098 7.016 1.00 43.97 HETATM 125 CE MSE A 18 3.867 -2.992 5.485 1.00 22.69 C ATOM 126 N THR A 19 -0.658 -0.659 5.964 1.00 16.56 N ATOM 127 CA THR A 19 -1.621 -0.787 4.870 1.00 16.10 C ATOM 128 C THR A 19 -1.429 0.381 3.904 1.00 16.05 C ATOM 129 O THR A 19 -1.443 0.198 2.686 1.00 17.00 O ATOM 130 CB THR A 19 -3.075 -0.861 5.394 1.00 14.71 C ATOM 131 OG1 THR A 19 -3.317 0.229 6.291 1.00 18.21 O ATOM 132 CG2 THR A 19 -3.310 -2.198 6.119 1.00 15.28 C ATOM 133 N ASN A 20 -1.248 1.583 4.443 1.00 15.76 N ATOM 134 CA ASN A 20 -0.998 2.749 3.599 1.00 18.00 C ATOM 135 C ASN A 20 0.355 2.588 2.893 1.00 16.23 C ATOM 136 O ASN A 20 0.493 2.937 1.718 1.00 18.71 O ATOM 137 CB ASN A 20 -0.967 4.035 4.432 1.00 17.38 C ATOM 138 CG ASN A 20 -2.350 4.552 4.758 1.00 21.05 C ATOM 139 OD1 ASN A 20 -2.723 5.661 4.364 1.00 22.56 O ATOM 140 ND2 ASN A 20 -3.126 3.747 5.467 1.00 12.50 N ATOM 141 N GLN A 21 1.358 2.067 3.598 1.00 17.42 N ATOM 142 CA GLN A 21 2.670 1.889 2.979 1.00 16.98 C ATOM 143 C GLN A 21 2.622 0.922 1.800 1.00 15.01 C ATOM 144 O GLN A 21 3.180 1.208 0.739 1.00 16.55 O ATOM 145 CB GLN A 21 3.707 1.396 4.004 1.00 19.41 C ATOM 146 CG GLN A 21 5.032 0.970 3.366 1.00 25.21 C ATOM 147 CD GLN A 21 6.208 1.016 4.328 1.00 31.32 C ATOM 148 OE1 GLN A 21 6.037 0.924 5.541 1.00 28.87 O ATOM 149 NE2 GLN A 21 7.414 1.147 3.781 1.00 30.44 N ATOM 150 N ILE A 22 1.943 -0.210 1.974 1.00 13.12 N ATOM 151 CA ILE A 22 1.866 -1.206 0.911 1.00 13.86 C ATOM 152 C ILE A 22 1.054 -0.715 -0.278 1.00 12.50 C ATOM 153 O ILE A 22 1.380 -1.003 -1.432 1.00 14.04 O ATOM 154 CB ILE A 22 1.289 -2.547 1.441 1.00 15.85 C ATOM 155 CG1 ILE A 22 2.379 -3.314 2.200 1.00 22.52 C ATOM 156 CG2 ILE A 22 0.784 -3.396 0.289 1.00 23.72 C ATOM 157 CD1 ILE A 22 3.629 -3.593 1.374 1.00 24.48 C ATOM 158 N THR A 23 -0.004 0.031 0.008 1.00 11.67 N ATOM 159 CA THR A 23 -0.837 0.567 -1.051 1.00 13.32 C ATOM 160 C THR A 23 -0.005 1.586 -1.847 1.00 13.62 C ATOM 161 O THR A 23 -0.138 1.682 -3.064 1.00 14.75 O ATOM 162 CB THR A 23 -2.108 1.228 -0.475 1.00 12.90 C ATOM 163 OG1 THR A 23 -2.881 0.241 0.228 1.00 17.04 O ATOM 164 CG2 THR A 23 -2.961 1.808 -1.597 1.00 13.62 C ATOM 165 N GLY A 24 0.863 2.327 -1.158 1.00 13.69 N ATOM 166 CA GLY A 24 1.711 3.302 -1.830 1.00 16.63 C ATOM 167 C GLY A 24 2.722 2.649 -2.766 1.00 15.29 C ATOM 168 O GLY A 24 2.966 3.138 -3.871 1.00 14.32 O ATOM 169 N VAL A 25 3.316 1.543 -2.320 1.00 15.30 N ATOM 170 CA VAL A 25 4.294 0.794 -3.112 1.00 15.76 C ATOM 171 C VAL A 25 3.630 0.282 -4.384 1.00 15.79 C ATOM 172 O VAL A 25 4.197 0.362 -5.477 1.00 16.27 O ATOM 173 CB VAL A 25 4.835 -0.426 -2.318 1.00 15.71 C ATOM 174 CG1 VAL A 25 5.650 -1.335 -3.235 1.00 20.37 C ATOM 175 CG2 VAL A 25 5.687 0.054 -1.153 1.00 17.74 C ATOM 176 N ILE A 26 2.424 -0.251 -4.231 1.00 14.08 N ATOM 177 CA ILE A 26 1.666 -0.780 -5.361 1.00 15.04 C ATOM 178 C ILE A 26 1.319 0.327 -6.365 1.00 15.04 C ATOM 179 O ILE A 26 1.443 0.139 -7.574 1.00 15.05 O ATOM 180 CB ILE A 26 0.360 -1.449 -4.875 1.00 15.41 C ATOM 181 CG1 ILE A 26 0.693 -2.732 -4.106 1.00 14.23 C ATOM 182 CG2 ILE A 26 -0.553 -1.754 -6.064 1.00 19.13 C ATOM 183 CD1 ILE A 26 -0.489 -3.326 -3.371 1.00 18.49 C ATOM 184 N SER A 27 0.893 1.482 -5.860 1.00 15.89 N ATOM 185 CA SER A 27 0.529 2.591 -6.732 1.00 16.86 C ATOM 186 C SER A 27 1.728 3.056 -7.558 1.00 16.25 C ATOM 187 O SER A 27 1.576 3.434 -8.720 1.00 19.40 O ATOM 188 CB SER A 27 -0.042 3.757 -5.906 1.00 18.81 C ATOM 189 OG SER A 27 0.946 4.385 -5.111 1.00 29.07 O ATOM 190 N LYS A 28 2.920 3.011 -6.965 1.00 16.30 N ATOM 191 CA LYS A 28 4.126 3.438 -7.665 1.00 19.09 C ATOM 192 C LYS A 28 4.626 2.438 -8.708 1.00 21.60 C ATOM 193 O LYS A 28 5.506 2.751 -9.510 1.00 24.08 O ATOM 194 CB LYS A 28 5.214 3.811 -6.651 1.00 20.15 C ATOM 195 CG LYS A 28 4.898 5.126 -5.933 1.00 25.84 C ATOM 196 CD LYS A 28 5.897 5.423 -4.825 1.00 34.73 C ATOM 197 CE LYS A 28 5.406 6.575 -3.957 1.00 39.53 C ATOM 198 NZ LYS A 28 6.018 6.576 -2.595 1.00 46.23 N ATOM 199 N PHE A 29 4.059 1.237 -8.697 1.00 22.22 N ATOM 200 CA PHE A 29 4.408 0.220 -9.690 1.00 24.63 C ATOM 201 C PHE A 29 4.139 0.731 -11.111 1.00 27.67 C ATOM 202 O PHE A 29 3.178 1.468 -11.352 1.00 26.13 O ATOM 203 CB PHE A 29 3.527 -1.022 -9.549 1.00 24.34 C ATOM 204 CG PHE A 29 3.924 -1.943 -8.445 1.00 22.48 C ATOM 205 CD1 PHE A 29 5.180 -1.848 -7.871 1.00 21.76 C ATOM 206 CD2 PHE A 29 3.058 -2.948 -8.012 1.00 23.81 C ATOM 207 CE1 PHE A 29 5.571 -2.716 -6.857 1.00 22.74 C ATOM 208 CE2 PHE A 29 3.441 -3.825 -6.997 1.00 24.56 C ATOM 209 CZ PHE A 29 4.704 -3.711 -6.427 1.00 17.65 C ATOM 210 N ASP A 30 4.984 0.319 -12.047 1.00 28.90 N ATOM 211 CA ASP A 30 4.819 0.681 -13.449 1.00 34.49 C ATOM 212 C ASP A 30 3.995 -0.437 -14.126 1.00 34.40 C ATOM 213 O ASP A 30 4.506 -1.161 -14.985 1.00 36.52 O ATOM 214 CB ASP A 30 6.195 0.812 -14.121 1.00 36.37 C ATOM 215 CG ASP A 30 6.103 1.090 -15.614 1.00 42.90 C ATOM 216 OD1 ASP A 30 5.333 1.990 -16.018 1.00 47.70 O ATOM 217 OD2 ASP A 30 6.811 0.404 -16.382 1.00 47.07 O ATOM 218 N THR A 31 2.731 -0.590 -13.718 1.00 32.64 N ATOM 219 CA THR A 31 1.838 -1.594 -14.310 1.00 31.19 C ATOM 220 C THR A 31 0.352 -1.220 -14.238 1.00 26.98 C ATOM 221 O THR A 31 -0.049 -0.260 -13.578 1.00 27.47 O ATOM 222 CB THR A 31 1.986 -3.016 -13.667 1.00 29.08 C ATOM 223 OG1 THR A 31 1.609 -2.970 -12.288 1.00 36.73 O ATOM 224 CG2 THR A 31 3.413 -3.530 -13.796 1.00 36.34 C ATOM 225 N ASN A 32 -0.450 -2.006 -14.943 1.00 25.32 N ATOM 226 CA ASN A 32 -1.894 -1.824 -15.021 1.00 24.92 C ATOM 227 C ASN A 32 -2.553 -2.669 -13.938 1.00 21.89 C ATOM 228 O ASN A 32 -2.547 -3.892 -14.021 1.00 20.73 O ATOM 229 CB ASN A 32 -2.365 -2.278 -16.404 1.00 27.18 C ATOM 230 CG ASN A 32 -3.853 -2.111 -16.608 1.00 33.45 C ATOM 231 OD1 ASN A 32 -4.549 -1.518 -15.783 1.00 39.55 O ATOM 232 ND2 ASN A 32 -4.352 -2.641 -17.719 1.00 41.67 N ATOM 233 N ILE A 33 -3.122 -2.022 -12.928 1.00 20.15 N ATOM 234 CA ILE A 33 -3.770 -2.744 -11.839 1.00 19.63 C ATOM 235 C ILE A 33 -5.193 -3.105 -12.229 1.00 19.29 C ATOM 236 O ILE A 33 -5.950 -2.257 -12.709 1.00 21.11 O ATOM 237 CB ILE A 33 -3.778 -1.889 -10.537 1.00 20.68 C ATOM 238 CG1 ILE A 33 -2.335 -1.622 -10.087 1.00 23.51 C ATOM 239 CG2 ILE A 33 -4.573 -2.603 -9.440 1.00 21.95 C ATOM 240 CD1 ILE A 33 -2.211 -0.483 -9.080 1.00 25.96 C ATOM 241 N ARG A 34 -5.549 -4.372 -12.035 1.00 15.19 N ATOM 242 CA ARG A 34 -6.890 -4.835 -12.352 1.00 15.39 C ATOM 243 C ARG A 34 -7.770 -4.980 -11.117 1.00 15.31 C ATOM 244 O ARG A 34 -8.921 -4.549 -11.120 1.00 17.52 O ATOM 245 CB ARG A 34 -6.839 -6.175 -13.093 1.00 18.43 C ATOM 246 CG ARG A 34 -5.954 -6.144 -14.321 1.00 24.62 C ATOM 247 CD ARG A 34 -6.045 -4.784 -15.012 1.00 33.17 C ATOM 248 NE ARG A 34 -7.286 -4.612 -15.758 1.00 37.28 N ATOM 249 CZ ARG A 34 -7.784 -3.430 -16.104 1.00 37.79 C ATOM 250 NH1 ARG A 34 -7.148 -2.315 -15.765 1.00 27.28 N ATOM 251 NH2 ARG A 34 -8.919 -3.362 -16.786 1.00 38.54 N ATOM 252 N THR A 35 -7.222 -5.564 -10.055 1.00 13.40 N ATOM 253 CA THR A 35 -7.988 -5.780 -8.835 1.00 12.73 C ATOM 254 C THR A 35 -7.120 -5.682 -7.589 1.00 12.79 C ATOM 255 O THR A 35 -5.947 -6.049 -7.610 1.00 10.63 O ATOM 256 CB THR A 35 -8.618 -7.217 -8.827 1.00 17.33 C ATOM 257 OG1 THR A 35 -9.431 -7.406 -9.991 1.00 23.91 O ATOM 258 CG2 THR A 35 -9.468 -7.444 -7.587 1.00 21.58 C ATOM 259 N ILE A 36 -7.696 -5.149 -6.519 1.00 10.88 N ATOM 260 CA ILE A 36 -7.013 -5.109 -5.235 1.00 12.09 C ATOM 261 C ILE A 36 -8.060 -5.482 -4.195 1.00 11.50 C ATOM 262 O ILE A 36 -9.140 -4.883 -4.155 1.00 10.20 O ATOM 263 CB ILE A 36 -6.460 -3.721 -4.830 1.00 13.86 C ATOM 264 CG1 ILE A 36 -5.306 -3.326 -5.747 1.00 14.64 C ATOM 265 CG2 ILE A 36 -5.995 -3.767 -3.350 1.00 11.87 C ATOM 266 CD1 ILE A 36 -4.825 -1.890 -5.534 1.00 19.29 C ATOM 267 N VAL A 37 -7.771 -6.503 -3.392 1.00 11.42 N ATOM 268 CA VAL A 37 -8.657 -6.877 -2.295 1.00 10.15 C ATOM 269 C VAL A 37 -7.737 -6.891 -1.071 1.00 11.85 C ATOM 270 O VAL A 37 -6.939 -7.813 -0.889 1.00 9.85 O ATOM 271 CB VAL A 37 -9.309 -8.253 -2.471 1.00 12.72 C ATOM 272 CG1 VAL A 37 -10.097 -8.604 -1.198 1.00 16.62 C ATOM 273 CG2 VAL A 37 -10.242 -8.220 -3.686 1.00 17.05 C ATOM 274 N LEU A 38 -7.844 -5.854 -0.244 1.00 10.63 N ATOM 275 CA LEU A 38 -7.025 -5.721 0.959 1.00 11.93 C ATOM 276 C LEU A 38 -7.926 -5.687 2.181 1.00 11.88 C ATOM 277 O LEU A 38 -8.981 -5.047 2.172 1.00 10.91 O ATOM 278 CB LEU A 38 -6.178 -4.438 0.891 1.00 13.03 C ATOM 279 CG LEU A 38 -5.235 -4.154 2.073 1.00 14.99 C ATOM 280 CD1 LEU A 38 -4.035 -3.357 1.597 1.00 18.97 C ATOM 281 CD2 LEU A 38 -5.978 -3.409 3.183 1.00 16.85 C ATOM 282 N ASN A 39 -7.507 -6.383 3.229 1.00 11.43 N ATOM 283 CA ASN A 39 -8.282 -6.429 4.458 1.00 14.37 C ATOM 284 C ASN A 39 -7.325 -6.494 5.631 1.00 14.41 C ATOM 285 O ASN A 39 -6.368 -7.261 5.602 1.00 12.29 O ATOM 286 CB ASN A 39 -9.189 -7.659 4.464 1.00 17.94 C ATOM 287 CG ASN A 39 -10.631 -7.304 4.715 1.00 28.71 C ATOM 288 OD1 ASN A 39 -10.982 -6.814 5.790 1.00 37.53 O ATOM 289 ND2 ASN A 39 -11.479 -7.543 3.723 1.00 34.67 N ATOM 290 N ALA A 40 -7.571 -5.683 6.653 1.00 13.91 N ATOM 291 CA ALA A 40 -6.722 -5.685 7.838 1.00 16.38 C ATOM 292 C ALA A 40 -7.580 -6.222 8.981 1.00 20.57 C ATOM 293 O ALA A 40 -8.651 -5.684 9.269 1.00 22.26 O ATOM 294 CB ALA A 40 -6.236 -4.279 8.140 1.00 17.01 C ATOM 295 N LYS A 41 -7.096 -7.277 9.630 1.00 24.19 N ATOM 296 CA LYS A 41 -7.819 -7.933 10.718 1.00 28.57 C ATOM 297 C LYS A 41 -6.913 -8.907 11.474 1.00 28.37 C ATOM 298 O LYS A 41 -6.006 -9.497 10.890 1.00 26.79 O ATOM 299 CB LYS A 41 -9.002 -8.703 10.122 1.00 30.22 C ATOM 300 CG LYS A 41 -9.643 -9.737 11.042 1.00 36.19 C ATOM 301 CD LYS A 41 -10.851 -10.386 10.382 1.00 40.30 C ATOM 302 CE LYS A 41 -10.457 -11.141 9.123 1.00 45.30 C ATOM 303 NZ LYS A 41 -11.628 -11.408 8.241 1.00 53.12 N ATOM 304 N ASP A 42 -7.169 -9.070 12.770 1.00 31.51 N ATOM 305 CA ASP A 42 -6.401 -9.980 13.617 1.00 30.87 C ATOM 306 C ASP A 42 -4.918 -9.623 13.773 1.00 29.14 C ATOM 307 O ASP A 42 -4.084 -10.498 14.032 1.00 29.72 O ATOM 308 CB ASP A 42 -6.541 -11.419 13.092 1.00 33.46 C ATOM 309 CG ASP A 42 -7.965 -11.955 13.215 1.00 39.76 C ATOM 310 OD1 ASP A 42 -8.655 -11.586 14.190 1.00 48.83 O ATOM 311 OD2 ASP A 42 -8.387 -12.758 12.352 1.00 42.15 O ATOM 312 N GLY A 43 -4.601 -8.337 13.631 1.00 24.25 N ATOM 313 CA GLY A 43 -3.226 -7.887 13.757 1.00 20.35 C ATOM 314 C GLY A 43 -2.433 -7.946 12.459 1.00 18.04 C ATOM 315 O GLY A 43 -1.275 -7.530 12.411 1.00 17.07 O ATOM 316 N ILE A 44 -3.038 -8.476 11.403 1.00 16.32 N ATOM 317 CA ILE A 44 -2.343 -8.566 10.126 1.00 15.75 C ATOM 318 C ILE A 44 -3.216 -8.033 8.991 1.00 15.34 C ATOM 319 O ILE A 44 -4.394 -7.710 9.184 1.00 13.92 O ATOM 320 CB ILE A 44 -1.943 -10.047 9.786 1.00 17.54 C ATOM 321 CG1 ILE A 44 -3.197 -10.918 9.657 1.00 23.01 C ATOM 322 CG2 ILE A 44 -0.997 -10.613 10.871 1.00 16.23 C ATOM 323 CD1 ILE A 44 -2.964 -12.196 8.876 1.00 27.92 C ATOM 324 N PHE A 45 -2.619 -7.892 7.815 1.00 11.56 N ATOM 325 CA PHE A 45 -3.383 -7.473 6.652 1.00 10.90 C ATOM 326 C PHE A 45 -3.037 -8.468 5.549 1.00 10.07 C ATOM 327 O PHE A 45 -1.938 -9.042 5.531 1.00 10.10 O ATOM 328 CB PHE A 45 -3.037 -6.031 6.207 1.00 10.60 C ATOM 329 CG PHE A 45 -1.706 -5.905 5.524 1.00 11.25 C ATOM 330 CD1 PHE A 45 -1.561 -6.240 4.180 1.00 16.77 C ATOM 331 CD2 PHE A 45 -0.585 -5.511 6.240 1.00 14.87 C ATOM 332 CE1 PHE A 45 -0.313 -6.202 3.568 1.00 14.52 C ATOM 333 CE2 PHE A 45 0.670 -5.472 5.638 1.00 15.11 C ATOM 334 CZ PHE A 45 0.805 -5.815 4.297 1.00 14.04 C ATOM 335 N THR A 46 -3.993 -8.709 4.661 1.00 10.51 N ATOM 336 CA THR A 46 -3.765 -9.579 3.521 1.00 10.58 C ATOM 337 C THR A 46 -4.140 -8.720 2.322 1.00 11.46 C ATOM 338 O THR A 46 -5.027 -7.863 2.409 1.00 8.74 O ATOM 339 CB THR A 46 -4.639 -10.850 3.542 1.00 14.60 C ATOM 340 OG1 THR A 46 -6.020 -10.488 3.602 1.00 15.15 O ATOM 341 CG2 THR A 46 -4.283 -11.713 4.737 1.00 12.11 C ATOM 342 N CYS A 47 -3.452 -8.932 1.210 1.00 10.06 N ATOM 343 CA CYS A 47 -3.722 -8.166 0.007 1.00 10.51 C ATOM 344 C CYS A 47 -3.536 -9.028 -1.226 1.00 10.58 C ATOM 345 O CYS A 47 -2.441 -9.538 -1.455 1.00 12.43 O ATOM 346 CB CYS A 47 -2.770 -6.970 -0.088 1.00 12.14 C ATOM 347 SG CYS A 47 -3.067 -5.916 -1.529 1.00 17.45 S ATOM 348 N ASN A 48 -4.605 -9.209 -1.998 1.00 10.20 N ATOM 349 CA ASN A 48 -4.540 -9.967 -3.245 1.00 12.71 C ATOM 350 C ASN A 48 -4.615 -8.905 -4.340 1.00 14.65 C ATOM 351 O ASN A 48 -5.561 -8.119 -4.399 1.00 13.80 O ATOM 352 CB ASN A 48 -5.708 -10.947 -3.370 1.00 13.93 C ATOM 353 CG ASN A 48 -5.511 -12.198 -2.536 1.00 20.69 C ATOM 354 OD1 ASN A 48 -4.499 -12.356 -1.850 1.00 20.66 O ATOM 355 ND2 ASN A 48 -6.479 -13.099 -2.596 1.00 24.50 N ATOM 356 N LEU A 49 -3.609 -8.899 -5.205 1.00 14.47 N ATOM 357 CA LEU A 49 -3.494 -7.932 -6.285 1.00 15.81 C ATOM 358 C LEU A 49 -3.450 -8.624 -7.639 1.00 16.07 C ATOM 359 O LEU A 49 -2.722 -9.603 -7.805 1.00 15.66 O ATOM 360 CB LEU A 49 -2.199 -7.125 -6.075 1.00 15.25 C ATOM 361 CG LEU A 49 -1.569 -6.273 -7.185 1.00 19.98 C ATOM 362 CD1 LEU A 49 -2.446 -5.063 -7.468 1.00 15.52 C ATOM 363 CD2 LEU A 49 -0.175 -5.821 -6.758 1.00 15.93 C HETATM 364 N MSE A 50 -4.253 -8.147 -8.589 1.00 13.94 N HETATM 365 CA MSE A 50 -4.231 -8.697 -9.945 1.00 15.26 C HETATM 366 C MSE A 50 -3.754 -7.537 -10.807 1.00 12.03 C HETATM 367 O MSE A 50 -4.318 -6.441 -10.764 1.00 12.48 O HETATM 368 CB MSE A 50 -5.617 -9.137 -10.417 1.00 17.78 C HETATM 369 CG MSE A 50 -6.232 -10.244 -9.587 1.00 31.42 C HETATM 370 SE MSE A 50 -5.294 -11.920 -9.747 1.00 63.04 HETATM 371 CE MSE A 50 -4.965 -11.924 -11.659 1.00 25.71 C ATOM 372 N ILE A 51 -2.720 -7.787 -11.599 1.00 11.45 N ATOM 373 CA ILE A 51 -2.140 -6.761 -12.452 1.00 13.27 C ATOM 374 C ILE A 51 -1.813 -7.326 -13.824 1.00 16.76 C ATOM 375 O ILE A 51 -1.707 -8.546 -13.982 1.00 17.87 O ATOM 376 CB ILE A 51 -0.788 -6.242 -11.869 1.00 16.16 C ATOM 377 CG1 ILE A 51 0.199 -7.415 -11.704 1.00 17.46 C ATOM 378 CG2 ILE A 51 -1.002 -5.556 -10.534 1.00 15.45 C ATOM 379 CD1 ILE A 51 1.621 -6.980 -11.387 1.00 25.19 C ATOM 380 N PHE A 52 -1.689 -6.438 -14.811 1.00 18.71 N ATOM 381 CA PHE A 52 -1.267 -6.832 -16.155 1.00 21.27 C ATOM 382 C PHE A 52 0.218 -6.449 -16.143 1.00 22.16 C ATOM 383 O PHE A 52 0.583 -5.302 -15.856 1.00 24.34 O ATOM 384 CB PHE A 52 -2.033 -6.081 -17.243 1.00 22.33 C ATOM 385 CG PHE A 52 -3.350 -6.704 -17.562 1.00 27.88 C ATOM 386 CD1 PHE A 52 -3.418 -7.927 -18.221 1.00 32.84 C ATOM 387 CD2 PHE A 52 -4.524 -6.085 -17.189 1.00 37.41 C ATOM 388 CE1 PHE A 52 -4.646 -8.523 -18.485 1.00 31.67 C ATOM 389 CE2 PHE A 52 -5.759 -6.678 -17.447 1.00 34.46 C ATOM 390 CZ PHE A 52 -5.819 -7.890 -18.102 1.00 35.30 C ATOM 391 N VAL A 53 1.071 -7.418 -16.457 1.00 19.42 N ATOM 392 CA VAL A 53 2.507 -7.206 -16.419 1.00 17.80 C ATOM 393 C VAL A 53 3.187 -7.701 -17.688 1.00 18.90 C ATOM 394 O VAL A 53 2.707 -8.619 -18.349 1.00 15.13 O ATOM 395 CB VAL A 53 3.079 -7.896 -15.136 1.00 20.83 C ATOM 396 CG1 VAL A 53 2.857 -9.389 -15.200 1.00 19.69 C ATOM 397 CG2 VAL A 53 4.533 -7.562 -14.954 1.00 19.76 C ATOM 398 N LYS A 54 4.307 -7.067 -18.011 1.00 21.44 N ATOM 399 CA LYS A 54 5.088 -7.367 -19.208 1.00 22.38 C ATOM 400 C LYS A 54 5.536 -8.805 -19.380 1.00 21.48 C ATOM 401 O LYS A 54 5.297 -9.432 -20.413 1.00 19.18 O ATOM 402 CB LYS A 54 6.324 -6.464 -19.239 1.00 24.35 C ATOM 403 CG LYS A 54 7.190 -6.594 -20.478 1.00 29.31 C ATOM 404 CD LYS A 54 8.292 -5.536 -20.507 1.00 31.64 C ATOM 405 CE LYS A 54 9.417 -5.855 -19.534 1.00 35.33 C ATOM 406 NZ LYS A 54 10.665 -5.103 -19.872 1.00 39.87 N ATOM 407 N ASN A 55 6.204 -9.319 -18.358 1.00 18.22 N ATOM 408 CA ASN A 55 6.719 -10.676 -18.399 1.00 17.94 C ATOM 409 C ASN A 55 7.020 -11.150 -16.986 1.00 16.47 C ATOM 410 O ASN A 55 6.806 -10.409 -16.025 1.00 14.94 O ATOM 411 CB ASN A 55 7.993 -10.741 -19.269 1.00 18.02 C ATOM 412 CG ASN A 55 9.079 -9.761 -18.817 1.00 22.64 C ATOM 413 OD1 ASN A 55 9.199 -9.451 -17.634 1.00 17.20 O ATOM 414 ND2 ASN A 55 9.883 -9.284 -19.766 1.00 19.97 N ATOM 415 N THR A 56 7.528 -12.373 -16.859 1.00 17.06 N ATOM 416 CA THR A 56 7.817 -12.931 -15.543 1.00 17.72 C ATOM 417 C THR A 56 8.933 -12.202 -14.804 1.00 16.78 C ATOM 418 O THR A 56 8.842 -12.004 -13.591 1.00 15.51 O ATOM 419 CB THR A 56 8.145 -14.437 -15.637 1.00 19.49 C ATOM 420 OG1 THR A 56 7.120 -15.101 -16.394 1.00 18.85 O ATOM 421 CG2 THR A 56 8.190 -15.052 -14.239 1.00 17.66 C ATOM 422 N ASP A 57 9.985 -11.804 -15.516 1.00 15.35 N ATOM 423 CA ASP A 57 11.074 -11.077 -14.871 1.00 16.13 C ATOM 424 C ASP A 57 10.532 -9.795 -14.221 1.00 15.42 C ATOM 425 O ASP A 57 10.891 -9.464 -13.090 1.00 15.91 O ATOM 426 CB ASP A 57 12.176 -10.727 -15.882 1.00 17.08 C ATOM 427 CG ASP A 57 12.949 -11.953 -16.353 1.00 24.52 C ATOM 428 OD1 ASP A 57 13.017 -12.935 -15.587 1.00 26.07 O ATOM 429 OD2 ASP A 57 13.505 -11.931 -17.471 1.00 25.98 O ATOM 430 N LYS A 58 9.658 -9.080 -14.925 1.00 14.07 N ATOM 431 CA LYS A 58 9.091 -7.848 -14.379 1.00 14.90 C ATOM 432 C LYS A 58 8.263 -8.150 -13.127 1.00 15.08 C ATOM 433 O LYS A 58 8.367 -7.453 -12.113 1.00 13.89 O ATOM 434 CB LYS A 58 8.213 -7.153 -15.420 1.00 16.60 C ATOM 435 CG LYS A 58 7.607 -5.855 -14.924 1.00 23.93 C ATOM 436 CD LYS A 58 8.684 -4.847 -14.568 1.00 29.27 C ATOM 437 CE LYS A 58 8.096 -3.687 -13.794 1.00 40.27 C ATOM 438 NZ LYS A 58 6.623 -3.611 -13.993 1.00 44.83 N ATOM 439 N LEU A 59 7.441 -9.192 -13.206 1.00 13.12 N ATOM 440 CA LEU A 59 6.601 -9.600 -12.081 1.00 13.31 C ATOM 441 C LEU A 59 7.467 -9.889 -10.855 1.00 14.73 C ATOM 442 O LEU A 59 7.158 -9.463 -9.743 1.00 11.15 O ATOM 443 CB LEU A 59 5.800 -10.854 -12.458 1.00 13.97 C ATOM 444 CG LEU A 59 4.914 -11.498 -11.384 1.00 15.92 C ATOM 445 CD1 LEU A 59 3.878 -10.496 -10.882 1.00 12.57 C ATOM 446 CD2 LEU A 59 4.234 -12.731 -11.969 1.00 16.23 C ATOM 447 N THR A 60 8.562 -10.610 -11.067 1.00 12.42 N ATOM 448 CA THR A 60 9.469 -10.951 -9.981 1.00 15.99 C ATOM 449 C THR A 60 10.028 -9.695 -9.300 1.00 16.14 C ATOM 450 O THR A 60 10.151 -9.658 -8.072 1.00 15.20 O ATOM 451 CB THR A 60 10.619 -11.839 -10.510 1.00 17.69 C ATOM 452 OG1 THR A 60 10.064 -13.062 -11.009 1.00 17.81 O ATOM 453 CG2 THR A 60 11.619 -12.163 -9.403 1.00 22.54 C ATOM 454 N THR A 61 10.344 -8.663 -10.083 1.00 17.38 N ATOM 455 CA THR A 61 10.885 -7.428 -9.514 1.00 16.42 C ATOM 456 C THR A 61 9.848 -6.690 -8.663 1.00 15.39 C ATOM 457 O THR A 61 10.198 -6.051 -7.671 1.00 14.90 O ATOM 458 CB THR A 61 11.412 -6.467 -10.609 1.00 20.31 C ATOM 459 OG1 THR A 61 10.316 -5.896 -11.331 1.00 26.47 O ATOM 460 CG2 THR A 61 12.303 -7.215 -11.573 1.00 20.25 C ATOM 461 N LEU A 62 8.575 -6.769 -9.041 1.00 13.73 N ATOM 462 CA LEU A 62 7.533 -6.110 -8.258 1.00 13.00 C ATOM 463 C LEU A 62 7.343 -6.881 -6.946 1.00 15.34 C ATOM 464 O LEU A 62 7.159 -6.275 -5.889 1.00 13.10 O ATOM 465 CB LEU A 62 6.208 -6.070 -9.035 1.00 11.82 C ATOM 466 CG LEU A 62 6.250 -5.440 -10.437 1.00 17.66 C ATOM 467 CD1 LEU A 62 4.856 -5.498 -11.071 1.00 17.42 C ATOM 468 CD2 LEU A 62 6.748 -4.002 -10.354 1.00 21.40 C HETATM 469 N MSE A 63 7.387 -8.212 -7.006 1.00 14.08 N HETATM 470 CA MSE A 63 7.224 -9.011 -5.796 1.00 14.10 C HETATM 471 C MSE A 63 8.411 -8.807 -4.856 1.00 16.37 C HETATM 472 O MSE A 63 8.235 -8.760 -3.639 1.00 14.74 O HETATM 473 CB MSE A 63 7.051 -10.487 -6.154 1.00 13.93 C HETATM 474 CG MSE A 63 5.764 -10.751 -6.914 1.00 14.53 C HETATM 475 SE MSE A 63 5.378 -12.632 -7.020 1.00 31.33 HETATM 476 CE MSE A 63 6.693 -13.149 -8.317 1.00 18.19 C ATOM 477 N ASP A 64 9.614 -8.676 -5.417 1.00 17.12 N ATOM 478 CA ASP A 64 10.811 -8.446 -4.606 1.00 19.61 C ATOM 479 C ASP A 64 10.726 -7.093 -3.878 1.00 19.28 C ATOM 480 O ASP A 64 11.126 -6.990 -2.721 1.00 20.48 O ATOM 481 CB ASP A 64 12.072 -8.516 -5.477 1.00 20.97 C ATOM 482 CG ASP A 64 12.430 -9.942 -5.862 1.00 26.10 C ATOM 483 OD1 ASP A 64 11.799 -10.883 -5.331 1.00 31.87 O ATOM 484 OD2 ASP A 64 13.350 -10.127 -6.684 1.00 28.87 O ATOM 485 N LYS A 65 10.209 -6.066 -4.552 1.00 18.27 N ATOM 486 CA LYS A 65 10.035 -4.743 -3.946 1.00 20.36 C ATOM 487 C LYS A 65 9.094 -4.832 -2.738 1.00 19.05 C ATOM 488 O LYS A 65 9.346 -4.235 -1.694 1.00 19.65 O ATOM 489 CB LYS A 65 9.435 -3.756 -4.949 1.00 21.94 C ATOM 490 CG LYS A 65 10.449 -3.080 -5.851 1.00 31.63 C ATOM 491 CD LYS A 65 9.975 -1.685 -6.243 1.00 38.18 C ATOM 492 CE LYS A 65 10.080 -0.701 -5.076 1.00 44.12 C ATOM 493 NZ LYS A 65 11.270 0.198 -5.183 1.00 44.31 N ATOM 494 N LEU A 66 8.001 -5.570 -2.892 1.00 14.80 N ATOM 495 CA LEU A 66 7.038 -5.742 -1.809 1.00 15.75 C ATOM 496 C LEU A 66 7.613 -6.575 -0.665 1.00 16.72 C ATOM 497 O LEU A 66 7.363 -6.279 0.502 1.00 18.51 O ATOM 498 CB LEU A 66 5.777 -6.431 -2.330 1.00 14.16 C ATOM 499 CG LEU A 66 4.876 -5.587 -3.237 1.00 19.82 C ATOM 500 CD1 LEU A 66 4.004 -6.489 -4.091 1.00 16.08 C ATOM 501 CD2 LEU A 66 4.024 -4.656 -2.386 1.00 15.77 C ATOM 502 N ARG A 67 8.392 -7.603 -0.997 1.00 17.28 N ATOM 503 CA ARG A 67 8.949 -8.475 0.030 1.00 17.88 C ATOM 504 C ARG A 67 9.996 -7.771 0.882 1.00 19.23 C ATOM 505 O ARG A 67 10.215 -8.145 2.035 1.00 19.72 O ATOM 506 CB ARG A 67 9.524 -9.761 -0.605 1.00 17.39 C ATOM 507 CG ARG A 67 9.623 -10.939 0.370 1.00 21.80 C ATOM 508 CD ARG A 67 10.165 -12.216 -0.280 1.00 20.98 C ATOM 509 NE ARG A 67 9.260 -12.773 -1.285 1.00 22.64 N ATOM 510 CZ ARG A 67 9.366 -12.557 -2.591 1.00 21.83 C ATOM 511 NH1 ARG A 67 10.343 -11.793 -3.056 1.00 23.33 N ATOM 512 NH2 ARG A 67 8.504 -13.110 -3.432 1.00 20.07 N ATOM 513 N LYS A 68 10.622 -6.737 0.324 1.00 20.61 N ATOM 514 CA LYS A 68 11.644 -5.990 1.044 1.00 22.36 C ATOM 515 C LYS A 68 11.090 -4.954 2.015 1.00 23.90 C ATOM 516 O LYS A 68 11.846 -4.357 2.780 1.00 25.78 O ATOM 517 CB LYS A 68 12.608 -5.323 0.057 1.00 23.55 C ATOM 518 CG LYS A 68 13.568 -6.305 -0.602 1.00 29.66 C ATOM 519 CD LYS A 68 14.491 -5.610 -1.595 1.00 39.88 C ATOM 520 CE LYS A 68 15.340 -6.620 -2.354 1.00 43.63 C ATOM 521 NZ LYS A 68 15.653 -6.148 -3.733 1.00 48.92 N ATOM 522 N VAL A 69 9.780 -4.735 1.990 1.00 18.44 N ATOM 523 CA VAL A 69 9.176 -3.781 2.911 1.00 17.68 C ATOM 524 C VAL A 69 9.150 -4.407 4.311 1.00 18.47 C ATOM 525 O VAL A 69 8.523 -5.447 4.528 1.00 17.50 O ATOM 526 CB VAL A 69 7.736 -3.414 2.484 1.00 17.43 C ATOM 527 CG1 VAL A 69 7.093 -2.521 3.538 1.00 19.90 C ATOM 528 CG2 VAL A 69 7.768 -2.698 1.136 1.00 15.32 C ATOM 529 N GLN A 70 9.846 -3.778 5.257 1.00 17.73 N ATOM 530 CA GLN A 70 9.886 -4.282 6.624 1.00 18.19 C ATOM 531 C GLN A 70 8.462 -4.290 7.165 1.00 17.52 C ATOM 532 O GLN A 70 7.761 -3.276 7.129 1.00 19.80 O ATOM 533 CB GLN A 70 10.802 -3.403 7.484 1.00 17.96 C ATOM 534 CG GLN A 70 12.272 -3.503 7.092 1.00 15.86 C ATOM 535 CD GLN A 70 12.793 -4.921 7.176 1.00 18.43 C ATOM 536 OE1 GLN A 70 12.591 -5.606 8.178 1.00 21.51 O ATOM 537 NE2 GLN A 70 13.482 -5.367 6.131 1.00 21.36 N ATOM 538 N GLY A 71 8.042 -5.445 7.665 1.00 16.04 N ATOM 539 CA GLY A 71 6.692 -5.589 8.175 1.00 16.78 C ATOM 540 C GLY A 71 5.902 -6.573 7.316 1.00 15.36 C ATOM 541 O GLY A 71 4.835 -7.033 7.724 1.00 16.16 O ATOM 542 N VAL A 72 6.402 -6.882 6.118 1.00 13.14 N ATOM 543 CA VAL A 72 5.734 -7.847 5.238 1.00 11.86 C ATOM 544 C VAL A 72 6.248 -9.242 5.613 1.00 13.67 C ATOM 545 O VAL A 72 7.459 -9.439 5.788 1.00 12.90 O ATOM 546 CB VAL A 72 6.060 -7.595 3.738 1.00 14.23 C ATOM 547 CG1 VAL A 72 5.552 -8.766 2.883 1.00 11.32 C ATOM 548 CG2 VAL A 72 5.416 -6.293 3.275 1.00 13.75 C ATOM 549 N PHE A 73 5.337 -10.203 5.744 1.00 10.58 N ATOM 550 CA PHE A 73 5.728 -11.569 6.080 1.00 14.00 C ATOM 551 C PHE A 73 5.990 -12.412 4.839 1.00 14.00 C ATOM 552 O PHE A 73 7.034 -13.052 4.732 1.00 12.77 O ATOM 553 CB PHE A 73 4.654 -12.256 6.925 1.00 13.88 C ATOM 554 CG PHE A 73 4.413 -11.590 8.247 1.00 18.55 C ATOM 555 CD1 PHE A 73 5.483 -11.183 9.036 1.00 21.95 C ATOM 556 CD2 PHE A 73 3.121 -11.371 8.704 1.00 17.02 C ATOM 557 CE1 PHE A 73 5.268 -10.565 10.265 1.00 27.72 C ATOM 558 CE2 PHE A 73 2.897 -10.750 9.932 1.00 23.07 C ATOM 559 CZ PHE A 73 3.973 -10.347 10.711 1.00 22.62 C ATOM 560 N THR A 74 5.051 -12.394 3.895 1.00 13.80 N ATOM 561 CA THR A 74 5.182 -13.178 2.670 1.00 12.88 C ATOM 562 C THR A 74 4.640 -12.457 1.436 1.00 11.85 C ATOM 563 O THR A 74 3.753 -11.612 1.536 1.00 10.26 O ATOM 564 CB THR A 74 4.390 -14.529 2.768 1.00 14.29 C ATOM 565 OG1 THR A 74 2.992 -14.258 2.954 1.00 18.12 O ATOM 566 CG2 THR A 74 4.888 -15.382 3.940 1.00 18.44 C ATOM 567 N VAL A 75 5.202 -12.792 0.279 1.00 10.33 N ATOM 568 CA VAL A 75 4.749 -12.269 -1.004 1.00 10.07 C ATOM 569 C VAL A 75 4.864 -13.493 -1.918 1.00 13.29 C ATOM 570 O VAL A 75 5.936 -14.093 -2.037 1.00 12.78 O ATOM 571 CB VAL A 75 5.635 -11.133 -1.561 1.00 12.05 C ATOM 572 CG1 VAL A 75 5.090 -10.685 -2.923 1.00 10.62 C ATOM 573 CG2 VAL A 75 5.648 -9.963 -0.589 1.00 11.18 C ATOM 574 N GLU A 76 3.761 -13.874 -2.545 1.00 14.31 N ATOM 575 CA GLU A 76 3.762 -15.033 -3.430 1.00 15.66 C ATOM 576 C GLU A 76 2.918 -14.737 -4.653 1.00 15.54 C ATOM 577 O GLU A 76 2.035 -13.876 -4.615 1.00 14.81 O ATOM 578 CB GLU A 76 3.180 -16.262 -2.705 1.00 18.87 C ATOM 579 CG GLU A 76 1.653 -16.235 -2.550 1.00 26.09 C ATOM 580 CD GLU A 76 1.129 -17.113 -1.413 1.00 39.72 C ATOM 581 OE1 GLU A 76 0.788 -18.291 -1.657 1.00 40.53 O ATOM 582 OE2 GLU A 76 1.079 -16.618 -0.266 1.00 35.94 O ATOM 583 N ARG A 77 3.207 -15.434 -5.744 1.00 12.68 N ATOM 584 CA ARG A 77 2.424 -15.277 -6.957 1.00 14.57 C ATOM 585 C ARG A 77 1.180 -16.168 -6.812 1.00 18.42 C ATOM 586 O ARG A 77 1.263 -17.318 -6.370 1.00 18.20 O ATOM 587 CB ARG A 77 3.219 -15.731 -8.175 1.00 15.48 C ATOM 588 CG ARG A 77 2.455 -15.590 -9.470 1.00 10.21 C ATOM 589 CD ARG A 77 3.349 -15.931 -10.632 1.00 13.29 C ATOM 590 NE ARG A 77 2.598 -15.976 -11.875 1.00 16.38 N ATOM 591 CZ ARG A 77 3.144 -16.210 -13.059 1.00 16.10 C ATOM 592 NH1 ARG A 77 4.450 -16.419 -13.151 1.00 15.99 N ATOM 593 NH2 ARG A 77 2.381 -16.254 -14.144 1.00 14.44 N ATOM 594 N LEU A 78 0.030 -15.623 -7.190 1.00 19.97 N ATOM 595 CA LEU A 78 -1.243 -16.338 -7.126 1.00 24.39 C ATOM 596 C LEU A 78 -1.548 -17.003 -8.459 1.00 27.30 C ATOM 597 O LEU A 78 -1.132 -16.509 -9.507 1.00 28.15 O ATOM 598 CB LEU A 78 -2.387 -15.364 -6.835 1.00 26.15 C ATOM 599 CG LEU A 78 -2.568 -14.790 -5.431 1.00 28.43 C ATOM 600 CD1 LEU A 78 -3.722 -13.797 -5.430 1.00 28.03 C ATOM 601 CD2 LEU A 78 -2.841 -15.930 -4.451 1.00 23.98 C ATOM 602 N SER A 79 -2.258 -18.130 -8.423 1.00 30.33 N ATOM 603 CA SER A 79 -2.651 -18.795 -9.664 1.00 33.51 C ATOM 604 C SER A 79 -4.180 -18.889 -9.763 1.00 34.17 C ATOM 605 O SER A 79 -4.894 -18.730 -8.767 1.00 37.18 O ATOM 606 CB SER A 79 -2.014 -20.184 -9.804 1.00 34.33 C ATOM 607 OG SER A 79 -2.423 -21.073 -8.789 1.00 36.69 O ATOM 608 N ASN A 80 -4.660 -19.141 -10.979 1.00 35.37 N ATOM 609 CA ASN A 80 -6.089 -19.217 -11.303 1.00 35.73 C ATOM 610 C ASN A 80 -6.522 -17.830 -11.823 1.00 36.25 C ATOM 611 O ASN A 80 -7.685 -17.675 -12.255 1.00 35.67 O ATOM 612 CB ASN A 80 -6.916 -19.607 -10.074 1.00 35.32 C TER 614 ASN A 80 ATOM 614 N THR B 2 -11.429 9.147 19.403 1.00 38.15 N ATOM 615 CA THR B 2 -12.349 9.976 18.574 1.00 37.50 C ATOM 616 C THR B 2 -12.294 9.582 17.098 1.00 35.63 C ATOM 617 O THR B 2 -13.139 10.001 16.307 1.00 36.38 O ATOM 618 CB THR B 2 -12.025 11.454 18.747 1.00 36.97 C ATOM 619 N ASP B 3 -11.295 8.784 16.729 1.00 34.54 N ATOM 620 CA ASP B 3 -11.180 8.300 15.354 1.00 31.59 C ATOM 621 C ASP B 3 -12.348 7.334 15.113 1.00 28.56 C ATOM 622 O ASP B 3 -12.737 6.574 16.004 1.00 29.58 O ATOM 623 CB ASP B 3 -9.865 7.541 15.161 1.00 33.11 C ATOM 624 CG ASP B 3 -8.655 8.444 15.218 1.00 38.56 C ATOM 625 OD1 ASP B 3 -8.762 9.540 15.807 1.00 41.26 O ATOM 626 OD2 ASP B 3 -7.595 8.059 14.680 1.00 44.49 O ATOM 627 N PHE B 4 -12.917 7.369 13.913 1.00 22.83 N ATOM 628 CA PHE B 4 -14.019 6.473 13.582 1.00 19.29 C ATOM 629 C PHE B 4 -13.830 5.863 12.207 1.00 18.66 C ATOM 630 O PHE B 4 -13.090 6.390 11.378 1.00 16.09 O ATOM 631 CB PHE B 4 -15.361 7.210 13.628 1.00 19.86 C ATOM 632 CG PHE B 4 -15.444 8.399 12.710 1.00 22.00 C ATOM 633 CD1 PHE B 4 -15.957 8.277 11.420 1.00 18.81 C ATOM 634 CD2 PHE B 4 -15.020 9.650 13.147 1.00 21.31 C ATOM 635 CE1 PHE B 4 -16.060 9.387 10.588 1.00 22.55 C ATOM 636 CE2 PHE B 4 -15.117 10.765 12.323 1.00 22.81 C ATOM 637 CZ PHE B 4 -15.637 10.634 11.042 1.00 22.34 C ATOM 638 N LEU B 5 -14.495 4.736 11.987 1.00 19.38 N ATOM 639 CA LEU B 5 -14.437 4.029 10.718 1.00 18.96 C ATOM 640 C LEU B 5 -15.412 4.696 9.739 1.00 18.93 C ATOM 641 O LEU B 5 -16.560 4.989 10.087 1.00 18.51 O ATOM 642 CB LEU B 5 -14.833 2.564 10.929 1.00 18.03 C ATOM 643 CG LEU B 5 -14.854 1.660 9.701 1.00 24.33 C ATOM 644 CD1 LEU B 5 -13.435 1.252 9.337 1.00 28.28 C ATOM 645 CD2 LEU B 5 -15.703 0.428 9.996 1.00 35.69 C ATOM 646 N ALA B 6 -14.944 4.947 8.521 1.00 15.33 N ATOM 647 CA ALA B 6 -15.770 5.563 7.489 1.00 14.21 C ATOM 648 C ALA B 6 -15.576 4.792 6.190 1.00 15.54 C ATOM 649 O ALA B 6 -14.537 4.155 5.989 1.00 16.41 O ATOM 650 CB ALA B 6 -15.375 7.025 7.299 1.00 15.71 C ATOM 651 N GLY B 7 -16.580 4.841 5.324 1.00 13.76 N ATOM 652 CA GLY B 7 -16.494 4.154 4.053 1.00 15.74 C ATOM 653 C GLY B 7 -16.683 5.120 2.898 1.00 16.04 C ATOM 654 O GLY B 7 -17.451 6.079 2.988 1.00 17.13 O ATOM 655 N ILE B 8 -15.957 4.877 1.816 1.00 14.33 N ATOM 656 CA ILE B 8 -16.047 5.710 0.625 1.00 14.88 C ATOM 657 C ILE B 8 -16.160 4.811 -0.596 1.00 15.34 C ATOM 658 O ILE B 8 -15.504 3.767 -0.673 1.00 13.86 O ATOM 659 CB ILE B 8 -14.781 6.583 0.427 1.00 17.09 C ATOM 660 CG1 ILE B 8 -14.648 7.585 1.569 1.00 18.10 C ATOM 661 CG2 ILE B 8 -14.850 7.319 -0.920 1.00 20.68 C ATOM 662 CD1 ILE B 8 -13.250 8.162 1.691 1.00 17.75 C ATOM 663 N ARG B 9 -17.011 5.201 -1.538 1.00 12.64 N ATOM 664 CA ARG B 9 -17.147 4.447 -2.775 1.00 13.59 C ATOM 665 C ARG B 9 -16.789 5.375 -3.927 1.00 13.87 C ATOM 666 O ARG B 9 -17.268 6.509 -3.999 1.00 12.32 O ATOM 667 CB ARG B 9 -18.568 3.926 -2.982 1.00 14.66 C ATOM 668 CG ARG B 9 -18.782 3.297 -4.368 1.00 15.45 C ATOM 669 CD ARG B 9 -20.008 2.380 -4.365 1.00 21.56 C ATOM 670 NE ARG B 9 -20.331 1.831 -5.684 1.00 21.59 N ATOM 671 CZ ARG B 9 -19.762 0.755 -6.220 1.00 26.79 C ATOM 672 NH1 ARG B 9 -18.816 0.099 -5.562 1.00 25.17 N ATOM 673 NH2 ARG B 9 -20.153 0.321 -7.413 1.00 24.00 N ATOM 674 N ILE B 10 -15.939 4.887 -4.820 1.00 12.17 N ATOM 675 CA ILE B 10 -15.509 5.656 -5.981 1.00 12.06 C ATOM 676 C ILE B 10 -15.870 4.881 -7.245 1.00 11.67 C ATOM 677 O ILE B 10 -15.649 3.671 -7.320 1.00 11.77 O ATOM 678 CB ILE B 10 -13.968 5.872 -5.966 1.00 12.54 C ATOM 679 CG1 ILE B 10 -13.555 6.563 -4.666 1.00 14.20 C ATOM 680 CG2 ILE B 10 -13.530 6.705 -7.173 1.00 11.75 C ATOM 681 CD1 ILE B 10 -12.584 5.751 -3.845 1.00 19.53 C ATOM 682 N VAL B 11 -16.451 5.570 -8.223 1.00 11.84 N ATOM 683 CA VAL B 11 -16.781 4.943 -9.494 1.00 11.96 C ATOM 684 C VAL B 11 -16.261 5.878 -10.582 1.00 11.56 C ATOM 685 O VAL B 11 -16.385 7.101 -10.475 1.00 13.51 O ATOM 686 CB VAL B 11 -18.304 4.715 -9.677 1.00 15.85 C ATOM 687 CG1 VAL B 11 -18.559 3.959 -10.985 1.00 14.46 C ATOM 688 CG2 VAL B 11 -18.848 3.914 -8.500 1.00 13.22 C ATOM 689 N GLY B 12 -15.652 5.297 -11.611 1.00 14.46 N ATOM 690 CA GLY B 12 -15.117 6.087 -12.707 1.00 15.13 C ATOM 691 C GLY B 12 -14.789 5.225 -13.916 1.00 16.23 C ATOM 692 O GLY B 12 -15.098 4.032 -13.935 1.00 16.52 O ATOM 693 N GLU B 13 -14.185 5.831 -14.935 1.00 17.93 N ATOM 694 CA GLU B 13 -13.797 5.086 -16.125 1.00 21.14 C ATOM 695 C GLU B 13 -12.344 4.643 -15.931 1.00 23.62 C ATOM 696 O GLU B 13 -11.512 5.393 -15.415 1.00 25.07 O ATOM 697 CB GLU B 13 -13.947 5.946 -17.389 1.00 20.64 C ATOM 698 CG GLU B 13 -13.361 7.329 -17.288 1.00 22.66 C ATOM 699 CD GLU B 13 -13.517 8.130 -18.572 1.00 28.64 C ATOM 700 OE1 GLU B 13 -14.169 7.643 -19.524 1.00 26.26 O ATOM 701 OE2 GLU B 13 -12.988 9.256 -18.623 1.00 27.98 O ATOM 702 N ASP B 14 -12.049 3.412 -16.330 1.00 24.74 N ATOM 703 CA ASP B 14 -10.707 2.857 -16.180 1.00 26.28 C ATOM 704 C ASP B 14 -9.812 3.284 -17.331 1.00 28.71 C ATOM 705 O ASP B 14 -9.551 2.513 -18.248 1.00 30.37 O ATOM 706 CB ASP B 14 -10.799 1.331 -16.107 1.00 25.26 C ATOM 707 CG ASP B 14 -9.440 0.667 -16.006 1.00 27.25 C ATOM 708 OD1 ASP B 14 -8.534 1.258 -15.390 1.00 26.15 O ATOM 709 OD2 ASP B 14 -9.276 -0.451 -16.530 1.00 30.09 O ATOM 710 N LYS B 15 -9.320 4.513 -17.257 1.00 29.33 N ATOM 711 CA LYS B 15 -8.485 5.058 -18.311 1.00 33.09 C ATOM 712 C LYS B 15 -7.309 5.861 -17.789 1.00 35.07 C ATOM 713 O LYS B 15 -7.419 6.521 -16.755 1.00 36.28 O ATOM 714 CB LYS B 15 -9.349 5.967 -19.214 1.00 33.68 C ATOM 715 N ASN B 16 -6.182 5.775 -18.490 1.00 36.95 N ATOM 716 CA ASN B 16 -5.022 6.588 -18.163 1.00 36.68 C ATOM 717 C ASN B 16 -4.343 6.399 -16.817 1.00 35.31 C ATOM 718 O ASN B 16 -3.920 7.373 -16.188 1.00 38.16 O ATOM 719 CB ASN B 16 -5.436 8.069 -18.345 1.00 38.38 C ATOM 720 N GLY B 17 -4.233 5.154 -16.381 1.00 33.22 N ATOM 721 CA GLY B 17 -3.598 4.902 -15.105 1.00 33.11 C ATOM 722 C GLY B 17 -4.460 5.271 -13.912 1.00 31.91 C ATOM 723 O GLY B 17 -3.952 5.578 -12.832 1.00 30.22 O HETATM 724 N MSE B 18 -5.769 5.276 -14.137 1.00 30.37 N HETATM 725 CA MSE B 18 -6.775 5.569 -13.117 1.00 28.43 C HETATM 726 C MSE B 18 -6.459 4.967 -11.750 1.00 25.97 C HETATM 727 O MSE B 18 -6.345 5.670 -10.749 1.00 27.57 O HETATM 728 CB MSE B 18 -8.124 4.980 -13.557 1.00 30.27 C HETATM 729 CG MSE B 18 -9.205 4.904 -12.465 1.00 16.80 C HETATM 730 SE MSE B 18 -9.754 6.674 -12.000 1.00 59.96 HETATM 731 CE MSE B 18 -11.639 6.355 -11.711 1.00 46.25 C ATOM 732 N THR B 19 -6.319 3.646 -11.726 1.00 26.55 N ATOM 733 CA THR B 19 -6.087 2.921 -10.486 1.00 25.23 C ATOM 734 C THR B 19 -4.865 3.342 -9.704 1.00 21.49 C ATOM 735 O THR B 19 -4.904 3.406 -8.477 1.00 19.05 O ATOM 736 CB THR B 19 -6.041 1.394 -10.741 1.00 27.81 C ATOM 737 OG1 THR B 19 -7.250 0.985 -11.396 1.00 35.96 O ATOM 738 CG2 THR B 19 -5.915 0.639 -9.426 1.00 30.64 C ATOM 739 N ASN B 20 -3.788 3.641 -10.414 1.00 17.51 N ATOM 740 CA ASN B 20 -2.552 4.059 -9.770 1.00 18.90 C ATOM 741 C ASN B 20 -2.731 5.413 -9.098 1.00 17.45 C ATOM 742 O ASN B 20 -2.202 5.651 -8.011 1.00 18.89 O ATOM 743 CB ASN B 20 -1.421 4.153 -10.796 1.00 18.19 C ATOM 744 CG ASN B 20 -1.165 2.843 -11.508 1.00 23.64 C ATOM 745 OD1 ASN B 20 -0.712 1.869 -10.907 1.00 33.87 O ATOM 746 ND2 ASN B 20 -1.464 2.810 -12.799 1.00 32.72 N ATOM 747 N GLN B 21 -3.468 6.305 -9.750 1.00 16.63 N ATOM 748 CA GLN B 21 -3.704 7.627 -9.194 1.00 17.74 C ATOM 749 C GLN B 21 -4.576 7.542 -7.948 1.00 15.64 C ATOM 750 O GLN B 21 -4.282 8.176 -6.938 1.00 17.56 O ATOM 751 CB GLN B 21 -4.353 8.534 -10.242 1.00 18.29 C ATOM 752 CG GLN B 21 -3.387 8.954 -11.336 1.00 28.70 C ATOM 753 CD GLN B 21 -3.682 10.343 -11.843 1.00 35.72 C ATOM 754 OE1 GLN B 21 -4.777 10.615 -12.329 1.00 41.06 O ATOM 755 NE2 GLN B 21 -2.703 11.234 -11.736 1.00 41.78 N ATOM 756 N ILE B 22 -5.642 6.753 -8.021 1.00 14.73 N ATOM 757 CA ILE B 22 -6.547 6.582 -6.886 1.00 15.64 C ATOM 758 C ILE B 22 -5.823 5.968 -5.683 1.00 15.08 C ATOM 759 O ILE B 22 -5.940 6.460 -4.561 1.00 15.58 O ATOM 760 CB ILE B 22 -7.744 5.669 -7.258 1.00 17.66 C ATOM 761 CG1 ILE B 22 -8.654 6.383 -8.262 1.00 17.57 C ATOM 762 CG2 ILE B 22 -8.515 5.273 -6.000 1.00 15.16 C ATOM 763 CD1 ILE B 22 -9.235 7.694 -7.759 1.00 18.23 C ATOM 764 N THR B 23 -5.076 4.893 -5.915 1.00 14.53 N ATOM 765 CA THR B 23 -4.356 4.237 -4.825 1.00 15.28 C ATOM 766 C THR B 23 -3.278 5.161 -4.265 1.00 15.50 C ATOM 767 O THR B 23 -2.998 5.138 -3.064 1.00 17.26 O ATOM 768 CB THR B 23 -3.720 2.906 -5.289 1.00 15.74 C ATOM 769 OG1 THR B 23 -2.856 3.151 -6.401 1.00 22.16 O ATOM 770 CG2 THR B 23 -4.809 1.913 -5.700 1.00 22.10 C ATOM 771 N GLY B 24 -2.685 5.975 -5.137 1.00 12.26 N ATOM 772 CA GLY B 24 -1.661 6.914 -4.712 1.00 12.94 C ATOM 773 C GLY B 24 -2.236 7.956 -3.764 1.00 14.68 C ATOM 774 O GLY B 24 -1.648 8.251 -2.721 1.00 15.66 O ATOM 775 N VAL B 25 -3.387 8.517 -4.125 1.00 12.58 N ATOM 776 CA VAL B 25 -4.043 9.527 -3.291 1.00 14.44 C ATOM 777 C VAL B 25 -4.427 8.967 -1.928 1.00 14.46 C ATOM 778 O VAL B 25 -4.161 9.582 -0.894 1.00 15.67 O ATOM 779 CB VAL B 25 -5.330 10.069 -3.966 1.00 13.87 C ATOM 780 CG1 VAL B 25 -6.157 10.885 -2.961 1.00 15.91 C ATOM 781 CG2 VAL B 25 -4.959 10.936 -5.163 1.00 15.78 C ATOM 782 N ILE B 26 -5.047 7.795 -1.927 1.00 15.40 N ATOM 783 CA ILE B 26 -5.484 7.178 -0.681 1.00 17.10 C ATOM 784 C ILE B 26 -4.334 6.814 0.246 1.00 17.03 C ATOM 785 O ILE B 26 -4.406 7.036 1.453 1.00 16.34 O ATOM 786 CB ILE B 26 -6.320 5.904 -0.956 1.00 18.60 C ATOM 787 CG1 ILE B 26 -7.601 6.270 -1.715 1.00 21.70 C ATOM 788 CG2 ILE B 26 -6.672 5.216 0.361 1.00 24.58 C ATOM 789 CD1 ILE B 26 -8.283 5.079 -2.373 1.00 26.10 C ATOM 790 N SER B 27 -3.265 6.264 -0.314 1.00 15.30 N ATOM 791 CA SER B 27 -2.134 5.870 0.510 1.00 15.44 C ATOM 792 C SER B 27 -1.372 7.044 1.099 1.00 18.17 C ATOM 793 O SER B 27 -0.912 6.972 2.236 1.00 16.49 O ATOM 794 CB SER B 27 -1.169 4.999 -0.292 1.00 16.47 C ATOM 795 OG SER B 27 -0.626 5.716 -1.384 1.00 21.11 O ATOM 796 N LYS B 28 -1.246 8.125 0.333 1.00 16.79 N ATOM 797 CA LYS B 28 -0.515 9.306 0.782 1.00 20.92 C ATOM 798 C LYS B 28 -1.241 10.134 1.828 1.00 20.48 C ATOM 799 O LYS B 28 -0.616 10.853 2.609 1.00 19.34 O ATOM 800 CB LYS B 28 -0.192 10.224 -0.407 1.00 21.03 C ATOM 801 CG LYS B 28 0.993 9.784 -1.262 1.00 28.33 C ATOM 802 CD LYS B 28 1.361 10.835 -2.312 1.00 38.30 C ATOM 803 CE LYS B 28 2.226 10.240 -3.420 1.00 42.54 C ATOM 804 NZ LYS B 28 1.530 9.122 -4.129 1.00 42.09 N ATOM 805 N PHE B 29 -2.561 10.021 1.847 1.00 20.45 N ATOM 806 CA PHE B 29 -3.375 10.800 2.768 1.00 22.93 C ATOM 807 C PHE B 29 -3.262 10.337 4.212 1.00 23.73 C ATOM 808 O PHE B 29 -2.938 9.180 4.480 1.00 24.55 O ATOM 809 CB PHE B 29 -4.843 10.754 2.321 1.00 22.41 C ATOM 810 CG PHE B 29 -5.687 11.878 2.870 1.00 27.00 C ATOM 811 CD1 PHE B 29 -5.717 13.118 2.239 1.00 23.90 C ATOM 812 CD2 PHE B 29 -6.419 11.706 4.038 1.00 24.86 C ATOM 813 CE1 PHE B 29 -6.472 14.166 2.762 1.00 30.45 C ATOM 814 CE2 PHE B 29 -7.175 12.747 4.569 1.00 26.25 C ATOM 815 CZ PHE B 29 -7.202 13.979 3.931 1.00 26.82 C ATOM 816 N ASP B 30 -3.528 11.259 5.134 1.00 24.07 N ATOM 817 CA ASP B 30 -3.482 10.973 6.564 1.00 25.82 C ATOM 818 C ASP B 30 -4.718 10.199 7.019 1.00 25.53 C ATOM 819 O ASP B 30 -5.636 10.768 7.614 1.00 25.99 O ATOM 820 CB ASP B 30 -3.374 12.275 7.367 1.00 26.98 C ATOM 821 CG ASP B 30 -3.363 12.039 8.872 1.00 33.86 C ATOM 822 OD1 ASP B 30 -3.170 10.880 9.298 1.00 31.44 O ATOM 823 OD2 ASP B 30 -3.534 13.019 9.627 1.00 36.73 O ATOM 824 N THR B 31 -4.736 8.902 6.718 1.00 24.30 N ATOM 825 CA THR B 31 -5.825 8.009 7.107 1.00 26.40 C ATOM 826 C THR B 31 -5.265 6.600 7.308 1.00 24.79 C ATOM 827 O THR B 31 -4.146 6.304 6.890 1.00 27.12 O ATOM 828 CB THR B 31 -6.927 7.922 6.032 1.00 28.00 C ATOM 829 OG1 THR B 31 -6.351 7.514 4.784 1.00 31.92 O ATOM 830 CG2 THR B 31 -7.617 9.260 5.862 1.00 35.02 C ATOM 831 N ASN B 32 -6.036 5.738 7.961 1.00 19.84 N ATOM 832 CA ASN B 32 -5.605 4.365 8.187 1.00 19.76 C ATOM 833 C ASN B 32 -6.504 3.440 7.358 1.00 16.59 C ATOM 834 O ASN B 32 -7.655 3.188 7.710 1.00 16.92 O ATOM 835 CB ASN B 32 -5.704 4.013 9.673 1.00 20.11 C ATOM 836 CG ASN B 32 -5.228 2.607 9.971 1.00 24.94 C ATOM 837 OD1 ASN B 32 -4.840 1.863 9.068 1.00 23.53 O ATOM 838 ND2 ASN B 32 -5.258 2.231 11.244 1.00 28.76 N ATOM 839 N ILE B 33 -5.974 2.935 6.251 1.00 14.76 N ATOM 840 CA ILE B 33 -6.754 2.050 5.391 1.00 14.81 C ATOM 841 C ILE B 33 -7.074 0.739 6.097 1.00 14.92 C ATOM 842 O ILE B 33 -6.184 0.081 6.634 1.00 18.22 O ATOM 843 CB ILE B 33 -5.993 1.734 4.081 1.00 15.39 C ATOM 844 CG1 ILE B 33 -5.785 3.023 3.276 1.00 15.10 C ATOM 845 CG2 ILE B 33 -6.775 0.701 3.261 1.00 14.34 C ATOM 846 CD1 ILE B 33 -4.741 2.889 2.181 1.00 19.45 C ATOM 847 N ARG B 34 -8.348 0.361 6.093 1.00 11.38 N ATOM 848 CA ARG B 34 -8.770 -0.883 6.731 1.00 14.92 C ATOM 849 C ARG B 34 -9.133 -1.958 5.708 1.00 14.47 C ATOM 850 O ARG B 34 -8.809 -3.136 5.886 1.00 12.37 O ATOM 851 CB ARG B 34 -9.983 -0.636 7.624 1.00 12.44 C ATOM 852 CG ARG B 34 -9.751 0.337 8.773 1.00 18.71 C ATOM 853 CD ARG B 34 -9.055 -0.332 9.944 1.00 29.98 C ATOM 854 NE ARG B 34 -7.611 -0.311 9.791 1.00 32.88 N ATOM 855 CZ ARG B 34 -6.784 -1.232 10.273 1.00 26.90 C ATOM 856 NH1 ARG B 34 -7.248 -2.267 10.964 1.00 23.73 N ATOM 857 NH2 ARG B 34 -5.484 -1.113 10.054 1.00 26.23 N ATOM 858 N THR B 35 -9.794 -1.541 4.633 1.00 13.73 N ATOM 859 CA THR B 35 -10.222 -2.472 3.600 1.00 11.56 C ATOM 860 C THR B 35 -10.276 -1.785 2.245 1.00 12.33 C ATOM 861 O THR B 35 -10.659 -0.622 2.153 1.00 9.21 O ATOM 862 CB THR B 35 -11.660 -2.990 3.881 1.00 16.95 C ATOM 863 OG1 THR B 35 -11.784 -3.364 5.258 1.00 20.81 O ATOM 864 CG2 THR B 35 -11.984 -4.187 3.010 1.00 20.85 C ATOM 865 N ILE B 36 -9.877 -2.506 1.204 1.00 9.37 N ATOM 866 CA ILE B 36 -9.952 -1.987 -0.158 1.00 11.89 C ATOM 867 C ILE B 36 -10.540 -3.086 -1.040 1.00 11.50 C ATOM 868 O ILE B 36 -10.066 -4.224 -1.011 1.00 12.39 O ATOM 869 CB ILE B 36 -8.562 -1.633 -0.785 1.00 12.52 C ATOM 870 CG1 ILE B 36 -7.919 -0.457 -0.056 1.00 17.04 C ATOM 871 CG2 ILE B 36 -8.737 -1.294 -2.294 1.00 10.07 C ATOM 872 CD1 ILE B 36 -6.448 -0.242 -0.440 1.00 15.09 C ATOM 873 N VAL B 37 -11.600 -2.775 -1.780 1.00 11.19 N ATOM 874 CA VAL B 37 -12.155 -3.732 -2.741 1.00 11.78 C ATOM 875 C VAL B 37 -12.235 -2.883 -4.017 1.00 13.71 C ATOM 876 O VAL B 37 -13.185 -2.121 -4.225 1.00 10.94 O ATOM 877 CB VAL B 37 -13.539 -4.265 -2.360 1.00 15.19 C ATOM 878 CG1 VAL B 37 -14.047 -5.166 -3.488 1.00 17.06 C ATOM 879 CG2 VAL B 37 -13.436 -5.059 -1.055 1.00 14.42 C ATOM 880 N LEU B 38 -11.226 -3.043 -4.868 1.00 12.08 N ATOM 881 CA LEU B 38 -11.088 -2.280 -6.097 1.00 12.82 C ATOM 882 C LEU B 38 -11.071 -3.187 -7.317 1.00 13.80 C ATOM 883 O LEU B 38 -10.389 -4.207 -7.327 1.00 11.02 O ATOM 884 CB LEU B 38 -9.789 -1.463 -5.984 1.00 13.14 C ATOM 885 CG LEU B 38 -9.299 -0.540 -7.104 1.00 11.35 C ATOM 886 CD1 LEU B 38 -8.410 0.555 -6.518 1.00 17.69 C ATOM 887 CD2 LEU B 38 -8.538 -1.342 -8.146 1.00 14.64 C ATOM 888 N ASN B 39 -11.839 -2.824 -8.337 1.00 12.09 N ATOM 889 CA ASN B 39 -11.874 -3.617 -9.558 1.00 16.26 C ATOM 890 C ASN B 39 -11.934 -2.689 -10.760 1.00 17.57 C ATOM 891 O ASN B 39 -12.642 -1.686 -10.737 1.00 16.12 O ATOM 892 CB ASN B 39 -13.092 -4.551 -9.587 1.00 17.37 C ATOM 893 CG ASN B 39 -13.052 -5.614 -8.503 1.00 27.11 C ATOM 894 OD1 ASN B 39 -13.669 -5.468 -7.448 1.00 33.13 O ATOM 895 ND2 ASN B 39 -12.311 -6.687 -8.755 1.00 30.97 N ATOM 896 N ALA B 40 -11.178 -3.015 -11.804 1.00 19.17 N ATOM 897 CA ALA B 40 -11.175 -2.217 -13.028 1.00 23.17 C ATOM 898 C ALA B 40 -11.269 -3.187 -14.195 1.00 25.64 C ATOM 899 O ALA B 40 -10.286 -3.822 -14.572 1.00 28.03 O ATOM 900 CB ALA B 40 -9.901 -1.396 -13.128 1.00 22.14 C ATOM 901 N LYS B 41 -12.461 -3.291 -14.769 1.00 28.92 N ATOM 902 CA LYS B 41 -12.690 -4.195 -15.885 1.00 30.29 C ATOM 903 C LYS B 41 -13.655 -3.591 -16.889 1.00 30.12 C ATOM 904 O LYS B 41 -14.522 -2.795 -16.532 1.00 27.61 O ATOM 905 CB LYS B 41 -13.286 -5.517 -15.386 1.00 32.28 C ATOM 906 CG LYS B 41 -14.659 -5.381 -14.713 1.00 37.27 C ATOM 907 CD LYS B 41 -15.441 -6.688 -14.764 1.00 49.16 C ATOM 908 CE LYS B 41 -16.538 -6.719 -13.711 1.00 53.64 C ATOM 909 NZ LYS B 41 -17.210 -8.048 -13.629 1.00 56.27 N ATOM 910 N ASP B 42 -13.499 -3.969 -18.149 1.00 29.15 N ATOM 911 CA ASP B 42 -14.391 -3.485 -19.186 1.00 28.27 C ATOM 912 C ASP B 42 -14.584 -1.972 -19.189 1.00 26.12 C ATOM 913 O ASP B 42 -15.692 -1.473 -19.404 1.00 27.27 O ATOM 914 CB ASP B 42 -15.743 -4.203 -19.062 1.00 28.55 C ATOM 915 CG ASP B 42 -15.625 -5.712 -19.267 1.00 34.59 C ATOM 916 OD1 ASP B 42 -14.927 -6.126 -20.216 1.00 37.29 O ATOM 917 OD2 ASP B 42 -16.241 -6.480 -18.495 1.00 40.33 O ATOM 918 N GLY B 43 -13.494 -1.259 -18.921 1.00 23.95 N ATOM 919 CA GLY B 43 -13.507 0.191 -18.933 1.00 24.74 C ATOM 920 C GLY B 43 -14.105 0.925 -17.757 1.00 22.19 C ATOM 921 O GLY B 43 -14.154 2.153 -17.752 1.00 21.99 O ATOM 922 N ILE B 44 -14.550 0.179 -16.758 1.00 21.51 N ATOM 923 CA ILE B 44 -15.161 0.774 -15.581 1.00 18.38 C ATOM 924 C ILE B 44 -14.352 0.492 -14.318 1.00 19.11 C ATOM 925 O ILE B 44 -13.854 -0.612 -14.128 1.00 18.27 O ATOM 926 CB ILE B 44 -16.599 0.232 -15.384 1.00 20.58 C ATOM 927 CG1 ILE B 44 -17.473 0.612 -16.587 1.00 23.60 C ATOM 928 CG2 ILE B 44 -17.187 0.758 -14.084 1.00 19.61 C ATOM 929 CD1 ILE B 44 -17.537 2.106 -16.882 1.00 19.65 C ATOM 930 N PHE B 45 -14.247 1.501 -13.460 1.00 15.21 N ATOM 931 CA PHE B 45 -13.511 1.415 -12.203 1.00 16.39 C ATOM 932 C PHE B 45 -14.451 1.536 -11.006 1.00 13.59 C ATOM 933 O PHE B 45 -15.299 2.426 -10.972 1.00 13.16 O ATOM 934 CB PHE B 45 -12.461 2.548 -12.161 1.00 17.57 C ATOM 935 CG PHE B 45 -11.760 2.708 -10.831 1.00 21.30 C ATOM 936 CD1 PHE B 45 -12.328 3.462 -9.807 1.00 18.12 C ATOM 937 CD2 PHE B 45 -10.539 2.082 -10.600 1.00 20.38 C ATOM 938 CE1 PHE B 45 -11.687 3.594 -8.575 1.00 21.68 C ATOM 939 CE2 PHE B 45 -9.893 2.206 -9.371 1.00 21.59 C ATOM 940 CZ PHE B 45 -10.469 2.963 -8.357 1.00 18.63 C ATOM 941 N THR B 46 -14.330 0.620 -10.047 1.00 13.57 N ATOM 942 CA THR B 46 -15.119 0.708 -8.820 1.00 13.29 C ATOM 943 C THR B 46 -14.194 0.417 -7.641 1.00 13.34 C ATOM 944 O THR B 46 -13.343 -0.467 -7.710 1.00 10.36 O ATOM 945 CB THR B 46 -16.296 -0.284 -8.765 1.00 15.91 C ATOM 946 OG1 THR B 46 -15.811 -1.621 -8.902 1.00 22.05 O ATOM 947 CG2 THR B 46 -17.293 0.019 -9.866 1.00 17.86 C ATOM 948 N CYS B 47 -14.343 1.180 -6.566 1.00 12.02 N ATOM 949 CA CYS B 47 -13.523 0.966 -5.383 1.00 11.03 C ATOM 950 C CYS B 47 -14.269 1.323 -4.107 1.00 11.67 C ATOM 951 O CYS B 47 -14.751 2.451 -3.963 1.00 13.24 O ATOM 952 CB CYS B 47 -12.238 1.803 -5.449 1.00 10.78 C ATOM 953 SG CYS B 47 -11.187 1.677 -3.964 1.00 15.82 S ATOM 954 N ASN B 48 -14.401 0.345 -3.212 1.00 11.17 N ATOM 955 CA ASN B 48 -15.023 0.557 -1.906 1.00 11.00 C ATOM 956 C ASN B 48 -13.850 0.546 -0.925 1.00 13.91 C ATOM 957 O ASN B 48 -13.073 -0.412 -0.868 1.00 13.60 O ATOM 958 CB ASN B 48 -16.010 -0.557 -1.559 1.00 14.17 C ATOM 959 CG ASN B 48 -17.330 -0.400 -2.278 1.00 18.27 C ATOM 960 OD1 ASN B 48 -17.594 0.630 -2.897 1.00 18.27 O ATOM 961 ND2 ASN B 48 -18.164 -1.424 -2.206 1.00 22.94 N ATOM 962 N LEU B 49 -13.742 1.615 -0.149 1.00 13.56 N ATOM 963 CA LEU B 49 -12.661 1.802 0.804 1.00 13.04 C ATOM 964 C LEU B 49 -13.204 1.971 2.219 1.00 12.86 C ATOM 965 O LEU B 49 -14.204 2.661 2.407 1.00 14.57 O ATOM 966 CB LEU B 49 -11.880 3.069 0.394 1.00 13.39 C ATOM 967 CG LEU B 49 -10.836 3.706 1.328 1.00 20.66 C ATOM 968 CD1 LEU B 49 -9.604 2.815 1.396 1.00 18.74 C ATOM 969 CD2 LEU B 49 -10.451 5.096 0.820 1.00 19.41 C HETATM 970 N MSE B 50 -12.577 1.308 3.193 1.00 13.31 N HETATM 971 CA MSE B 50 -12.953 1.476 4.599 1.00 14.60 C HETATM 972 C MSE B 50 -11.672 2.038 5.223 1.00 12.94 C HETATM 973 O MSE B 50 -10.589 1.471 5.073 1.00 11.04 O HETATM 974 CB MSE B 50 -13.329 0.154 5.275 1.00 15.70 C HETATM 975 CG MSE B 50 -14.581 -0.491 4.720 1.00 27.05 C HETATM 976 SE MSE B 50 -16.193 0.529 5.072 1.00 51.00 HETATM 977 CE MSE B 50 -15.758 1.257 6.800 1.00 24.61 C ATOM 978 N ILE B 51 -11.801 3.150 5.931 1.00 14.04 N ATOM 979 CA ILE B 51 -10.652 3.809 6.533 1.00 15.89 C ATOM 980 C ILE B 51 -10.974 4.315 7.931 1.00 17.18 C ATOM 981 O ILE B 51 -12.141 4.523 8.251 1.00 16.08 O ATOM 982 CB ILE B 51 -10.236 5.069 5.684 1.00 17.76 C ATOM 983 CG1 ILE B 51 -11.467 5.959 5.430 1.00 20.31 C ATOM 984 CG2 ILE B 51 -9.619 4.657 4.343 1.00 15.68 C ATOM 985 CD1 ILE B 51 -11.152 7.250 4.707 1.00 22.00 C ATOM 986 N PHE B 52 -9.939 4.470 8.759 1.00 18.90 N ATOM 987 CA PHE B 52 -10.101 5.060 10.087 1.00 20.43 C ATOM 988 C PHE B 52 -9.721 6.527 9.848 1.00 21.03 C ATOM 989 O PHE B 52 -8.638 6.807 9.324 1.00 21.64 O ATOM 990 CB PHE B 52 -9.092 4.549 11.119 1.00 24.00 C ATOM 991 CG PHE B 52 -9.474 3.269 11.776 1.00 30.63 C ATOM 992 CD1 PHE B 52 -10.793 2.840 11.795 1.00 40.50 C ATOM 993 CD2 PHE B 52 -8.509 2.510 12.431 1.00 42.16 C ATOM 994 CE1 PHE B 52 -11.143 1.643 12.413 1.00 45.48 C ATOM 995 CE2 PHE B 52 -8.846 1.311 13.054 1.00 44.94 C ATOM 996 CZ PHE B 52 -10.169 0.889 13.066 1.00 46.58 C ATOM 997 N VAL B 53 -10.592 7.463 10.213 1.00 18.85 N ATOM 998 CA VAL B 53 -10.279 8.882 10.044 1.00 19.52 C ATOM 999 C VAL B 53 -10.341 9.585 11.395 1.00 20.36 C ATOM 1000 O VAL B 53 -11.092 9.179 12.284 1.00 18.23 O ATOM 1001 CB VAL B 53 -11.244 9.586 9.048 1.00 20.96 C ATOM 1002 CG1 VAL B 53 -10.910 9.160 7.629 1.00 23.93 C ATOM 1003 CG2 VAL B 53 -12.690 9.256 9.388 1.00 18.84 C ATOM 1004 N LYS B 54 -9.534 10.628 11.550 1.00 20.19 N ATOM 1005 CA LYS B 54 -9.498 11.383 12.797 1.00 24.32 C ATOM 1006 C LYS B 54 -10.784 12.163 12.997 1.00 24.13 C ATOM 1007 O LYS B 54 -11.324 12.219 14.103 1.00 25.18 O ATOM 1008 CB LYS B 54 -8.313 12.357 12.795 1.00 24.24 C ATOM 1009 CG LYS B 54 -6.974 11.705 13.104 1.00 32.01 C ATOM 1010 CD LYS B 54 -5.816 12.493 12.520 1.00 35.13 C ATOM 1011 CE LYS B 54 -4.504 11.744 12.683 1.00 40.01 C ATOM 1012 NZ LYS B 54 -3.342 12.570 12.257 1.00 43.44 N ATOM 1013 N ASN B 55 -11.276 12.756 11.913 1.00 21.87 N ATOM 1014 CA ASN B 55 -12.487 13.558 11.961 1.00 20.73 C ATOM 1015 C ASN B 55 -13.146 13.668 10.588 1.00 20.72 C ATOM 1016 O ASN B 55 -12.610 13.189 9.590 1.00 17.76 O ATOM 1017 CB ASN B 55 -12.159 14.956 12.511 1.00 21.55 C ATOM 1018 CG ASN B 55 -11.060 15.653 11.734 1.00 20.71 C ATOM 1019 OD1 ASN B 55 -11.153 15.822 10.518 1.00 22.38 O ATOM 1020 ND2 ASN B 55 -10.011 16.074 12.438 1.00 19.10 N ATOM 1021 N THR B 56 -14.308 14.310 10.545 1.00 19.33 N ATOM 1022 CA THR B 56 -15.047 14.461 9.302 1.00 17.98 C ATOM 1023 C THR B 56 -14.320 15.331 8.293 1.00 17.30 C ATOM 1024 O THR B 56 -14.433 15.109 7.090 1.00 18.24 O ATOM 1025 CB THR B 56 -16.454 15.045 9.558 1.00 19.77 C ATOM 1026 OG1 THR B 56 -17.133 14.239 10.532 1.00 19.14 O ATOM 1027 CG2 THR B 56 -17.272 15.046 8.265 1.00 20.63 C ATOM 1028 N ASP B 57 -13.574 16.317 8.779 1.00 16.49 N ATOM 1029 CA ASP B 57 -12.833 17.200 7.885 1.00 19.08 C ATOM 1030 C ASP B 57 -11.824 16.390 7.065 1.00 20.53 C ATOM 1031 O ASP B 57 -11.667 16.622 5.864 1.00 20.34 O ATOM 1032 CB ASP B 57 -12.123 18.304 8.682 1.00 20.61 C ATOM 1033 CG ASP B 57 -11.221 19.166 7.812 1.00 26.45 C ATOM 1034 OD1 ASP B 57 -11.677 19.643 6.751 1.00 32.53 O ATOM 1035 OD2 ASP B 57 -10.054 19.374 8.197 1.00 34.86 O ATOM 1036 N LYS B 58 -11.151 15.438 7.709 1.00 20.44 N ATOM 1037 CA LYS B 58 -10.175 14.587 7.022 1.00 19.48 C ATOM 1038 C LYS B 58 -10.890 13.759 5.956 1.00 17.07 C ATOM 1039 O LYS B 58 -10.418 13.637 4.825 1.00 16.15 O ATOM 1040 CB LYS B 58 -9.490 13.649 8.022 1.00 21.90 C ATOM 1041 CG LYS B 58 -8.571 14.348 9.011 1.00 23.37 C ATOM 1042 CD LYS B 58 -7.176 14.540 8.444 1.00 30.03 C ATOM 1043 CE LYS B 58 -6.284 15.285 9.429 1.00 37.28 C ATOM 1044 NZ LYS B 58 -4.995 15.695 8.808 1.00 40.48 N ATOM 1045 N LEU B 59 -12.033 13.192 6.326 1.00 16.30 N ATOM 1046 CA LEU B 59 -12.818 12.377 5.406 1.00 17.57 C ATOM 1047 C LEU B 59 -13.282 13.159 4.179 1.00 17.77 C ATOM 1048 O LEU B 59 -13.109 12.703 3.048 1.00 18.43 O ATOM 1049 CB LEU B 59 -14.043 11.801 6.126 1.00 14.69 C ATOM 1050 CG LEU B 59 -15.030 10.958 5.308 1.00 19.10 C ATOM 1051 CD1 LEU B 59 -14.332 9.723 4.747 1.00 14.24 C ATOM 1052 CD2 LEU B 59 -16.201 10.556 6.199 1.00 18.21 C ATOM 1053 N THR B 60 -13.865 14.336 4.390 1.00 17.74 N ATOM 1054 CA THR B 60 -14.348 15.117 3.259 1.00 20.20 C ATOM 1055 C THR B 60 -13.212 15.647 2.391 1.00 17.50 C ATOM 1056 O THR B 60 -13.356 15.751 1.171 1.00 14.40 O ATOM 1057 CB THR B 60 -15.289 16.259 3.732 1.00 22.82 C ATOM 1058 OG1 THR B 60 -14.639 17.047 4.729 1.00 27.03 O ATOM 1059 CG2 THR B 60 -16.568 15.670 4.324 1.00 26.78 C ATOM 1060 N THR B 61 -12.080 15.964 3.012 1.00 14.91 N ATOM 1061 CA THR B 61 -10.913 16.447 2.276 1.00 15.24 C ATOM 1062 C THR B 61 -10.408 15.343 1.336 1.00 14.37 C ATOM 1063 O THR B 61 -10.071 15.599 0.175 1.00 13.82 O ATOM 1064 CB THR B 61 -9.776 16.850 3.237 1.00 18.65 C ATOM 1065 OG1 THR B 61 -10.204 17.957 4.039 1.00 20.14 O ATOM 1066 CG2 THR B 61 -8.530 17.256 2.454 1.00 18.63 C ATOM 1067 N LEU B 62 -10.352 14.114 1.843 1.00 15.11 N ATOM 1068 CA LEU B 62 -9.915 12.980 1.039 1.00 12.59 C ATOM 1069 C LEU B 62 -10.896 12.764 -0.119 1.00 13.65 C ATOM 1070 O LEU B 62 -10.484 12.555 -1.257 1.00 13.15 O ATOM 1071 CB LEU B 62 -9.854 11.711 1.895 1.00 13.20 C ATOM 1072 CG LEU B 62 -9.665 10.415 1.097 1.00 14.39 C ATOM 1073 CD1 LEU B 62 -8.371 10.492 0.283 1.00 18.83 C ATOM 1074 CD2 LEU B 62 -9.648 9.227 2.053 1.00 16.83 C HETATM 1075 N MSE B 63 -12.195 12.807 0.164 1.00 12.30 N HETATM 1076 CA MSE B 63 -13.173 12.601 -0.899 1.00 12.22 C HETATM 1077 C MSE B 63 -13.015 13.665 -1.985 1.00 14.92 C HETATM 1078 O MSE B 63 -13.095 13.360 -3.175 1.00 12.96 O HETATM 1079 CB MSE B 63 -14.592 12.592 -0.317 1.00 15.41 C HETATM 1080 CG MSE B 63 -14.856 11.362 0.535 1.00 17.42 C HETATM 1081 SE MSE B 63 -16.597 11.403 1.367 1.00 36.01 HETATM 1082 CE MSE B 63 -16.440 13.053 2.345 1.00 37.64 C ATOM 1083 N ASP B 64 -12.773 14.907 -1.572 1.00 14.16 N ATOM 1084 CA ASP B 64 -12.579 16.011 -2.512 1.00 17.49 C ATOM 1085 C ASP B 64 -11.364 15.756 -3.417 1.00 17.24 C ATOM 1086 O ASP B 64 -11.426 16.007 -4.617 1.00 17.78 O ATOM 1087 CB ASP B 64 -12.388 17.321 -1.744 1.00 19.99 C ATOM 1088 CG ASP B 64 -12.106 18.502 -2.658 1.00 26.36 C ATOM 1089 OD1 ASP B 64 -12.987 18.863 -3.466 1.00 33.45 O ATOM 1090 OD2 ASP B 64 -10.993 19.063 -2.573 1.00 32.31 O ATOM 1091 N LYS B 65 -10.261 15.271 -2.846 1.00 16.52 N ATOM 1092 CA LYS B 65 -9.063 14.976 -3.639 1.00 17.99 C ATOM 1093 C LYS B 65 -9.345 13.892 -4.679 1.00 17.49 C ATOM 1094 O LYS B 65 -8.892 13.975 -5.824 1.00 16.68 O ATOM 1095 CB LYS B 65 -7.917 14.475 -2.755 1.00 19.57 C ATOM 1096 CG LYS B 65 -7.265 15.530 -1.878 1.00 24.07 C ATOM 1097 CD LYS B 65 -5.944 15.027 -1.310 1.00 31.41 C ATOM 1098 CE LYS B 65 -5.492 15.861 -0.120 1.00 39.37 C ATOM 1099 NZ LYS B 65 -4.318 16.718 -0.431 1.00 42.36 N ATOM 1100 N LEU B 66 -10.083 12.867 -4.266 1.00 13.88 N ATOM 1101 CA LEU B 66 -10.425 11.759 -5.153 1.00 15.17 C ATOM 1102 C LEU B 66 -11.296 12.208 -6.323 1.00 14.16 C ATOM 1103 O LEU B 66 -11.162 11.701 -7.437 1.00 14.18 O ATOM 1104 CB LEU B 66 -11.132 10.659 -4.359 1.00 11.47 C ATOM 1105 CG LEU B 66 -10.267 9.951 -3.309 1.00 14.55 C ATOM 1106 CD1 LEU B 66 -11.158 9.114 -2.391 1.00 12.27 C ATOM 1107 CD2 LEU B 66 -9.227 9.075 -4.000 1.00 19.25 C ATOM 1108 N ARG B 67 -12.189 13.162 -6.077 1.00 12.77 N ATOM 1109 CA ARG B 67 -13.053 13.662 -7.139 1.00 15.18 C ATOM 1110 C ARG B 67 -12.253 14.373 -8.236 1.00 14.39 C ATOM 1111 O ARG B 67 -12.683 14.432 -9.389 1.00 14.21 O ATOM 1112 CB ARG B 67 -14.094 14.633 -6.568 1.00 15.03 C ATOM 1113 CG ARG B 67 -15.183 13.971 -5.757 1.00 17.04 C ATOM 1114 CD ARG B 67 -16.283 14.952 -5.353 1.00 19.80 C ATOM 1115 NE ARG B 67 -17.240 14.305 -4.464 1.00 20.05 N ATOM 1116 CZ ARG B 67 -17.258 14.447 -3.143 1.00 19.97 C ATOM 1117 NH1 ARG B 67 -16.388 15.244 -2.542 1.00 24.95 N ATOM 1118 NH2 ARG B 67 -18.138 13.774 -2.420 1.00 18.79 N ATOM 1119 N LYS B 68 -11.086 14.901 -7.880 1.00 15.11 N ATOM 1120 CA LYS B 68 -10.259 15.622 -8.844 1.00 15.99 C ATOM 1121 C LYS B 68 -9.406 14.735 -9.740 1.00 15.03 C ATOM 1122 O LYS B 68 -8.745 15.230 -10.655 1.00 16.05 O ATOM 1123 CB LYS B 68 -9.386 16.649 -8.116 1.00 16.79 C ATOM 1124 CG LYS B 68 -10.197 17.739 -7.430 1.00 21.17 C ATOM 1125 CD LYS B 68 -9.371 18.498 -6.415 1.00 23.47 C ATOM 1126 CE LYS B 68 -10.189 19.612 -5.777 1.00 29.46 C ATOM 1127 NZ LYS B 68 -9.451 20.254 -4.660 1.00 33.63 N ATOM 1128 N VAL B 69 -9.418 13.431 -9.476 1.00 14.38 N ATOM 1129 CA VAL B 69 -8.672 12.484 -10.300 1.00 14.04 C ATOM 1130 C VAL B 69 -9.432 12.300 -11.626 1.00 14.91 C ATOM 1131 O VAL B 69 -10.650 12.080 -11.647 1.00 15.76 O ATOM 1132 CB VAL B 69 -8.516 11.109 -9.584 1.00 14.01 C ATOM 1133 CG1 VAL B 69 -7.882 10.088 -10.525 1.00 14.94 C ATOM 1134 CG2 VAL B 69 -7.642 11.277 -8.337 1.00 12.45 C ATOM 1135 N GLN B 70 -8.709 12.401 -12.734 1.00 14.76 N ATOM 1136 CA GLN B 70 -9.313 12.254 -14.051 1.00 17.26 C ATOM 1137 C GLN B 70 -9.988 10.892 -14.225 1.00 17.27 C ATOM 1138 O GLN B 70 -9.399 9.846 -13.932 1.00 18.14 O ATOM 1139 CB GLN B 70 -8.251 12.451 -15.143 1.00 16.13 C ATOM 1140 CG GLN B 70 -8.808 12.348 -16.558 1.00 18.92 C ATOM 1141 CD GLN B 70 -7.804 12.757 -17.622 1.00 24.59 C ATOM 1142 OE1 GLN B 70 -6.622 12.931 -17.340 1.00 26.40 O ATOM 1143 NE2 GLN B 70 -8.275 12.903 -18.858 1.00 23.98 N ATOM 1144 N GLY B 71 -11.232 10.916 -14.692 1.00 15.86 N ATOM 1145 CA GLY B 71 -11.963 9.683 -14.906 1.00 16.99 C ATOM 1146 C GLY B 71 -12.981 9.333 -13.836 1.00 15.84 C ATOM 1147 O GLY B 71 -13.855 8.503 -14.065 1.00 15.87 O ATOM 1148 N VAL B 72 -12.872 9.949 -12.664 1.00 16.32 N ATOM 1149 CA VAL B 72 -13.798 9.669 -11.565 1.00 14.73 C ATOM 1150 C VAL B 72 -15.186 10.260 -11.825 1.00 15.68 C ATOM 1151 O VAL B 72 -15.314 11.455 -12.086 1.00 18.40 O ATOM 1152 CB VAL B 72 -13.250 10.249 -10.227 1.00 15.74 C ATOM 1153 CG1 VAL B 72 -14.298 10.133 -9.125 1.00 14.64 C ATOM 1154 CG2 VAL B 72 -11.975 9.517 -9.830 1.00 16.76 C ATOM 1155 N PHE B 73 -16.218 9.421 -11.761 1.00 13.77 N ATOM 1156 CA PHE B 73 -17.584 9.886 -11.967 1.00 14.75 C ATOM 1157 C PHE B 73 -18.133 10.390 -10.642 1.00 15.21 C ATOM 1158 O PHE B 73 -18.607 11.523 -10.535 1.00 16.18 O ATOM 1159 CB PHE B 73 -18.498 8.754 -12.469 1.00 14.10 C ATOM 1160 CG PHE B 73 -18.061 8.139 -13.765 1.00 16.67 C ATOM 1161 CD1 PHE B 73 -17.355 8.887 -14.698 1.00 18.57 C ATOM 1162 CD2 PHE B 73 -18.362 6.813 -14.057 1.00 18.33 C ATOM 1163 CE1 PHE B 73 -16.956 8.326 -15.908 1.00 20.62 C ATOM 1164 CE2 PHE B 73 -17.971 6.244 -15.267 1.00 23.01 C ATOM 1165 CZ PHE B 73 -17.264 7.004 -16.191 1.00 21.62 C ATOM 1166 N THR B 74 -18.039 9.547 -9.621 1.00 12.92 N ATOM 1167 CA THR B 74 -18.577 9.893 -8.316 1.00 14.50 C ATOM 1168 C THR B 74 -17.731 9.411 -7.145 1.00 13.18 C ATOM 1169 O THR B 74 -16.995 8.432 -7.263 1.00 12.99 O ATOM 1170 CB THR B 74 -19.993 9.262 -8.148 1.00 16.09 C ATOM 1171 OG1 THR B 74 -19.910 7.840 -8.350 1.00 18.93 O ATOM 1172 CG2 THR B 74 -20.981 9.849 -9.159 1.00 20.48 C ATOM 1173 N VAL B 75 -17.819 10.129 -6.030 1.00 13.95 N ATOM 1174 CA VAL B 75 -17.153 9.741 -4.791 1.00 12.43 C ATOM 1175 C VAL B 75 -18.265 9.973 -3.765 1.00 14.61 C ATOM 1176 O VAL B 75 -18.736 11.099 -3.576 1.00 15.78 O ATOM 1177 CB VAL B 75 -15.916 10.597 -4.451 1.00 13.64 C ATOM 1178 CG1 VAL B 75 -15.327 10.129 -3.105 1.00 13.34 C ATOM 1179 CG2 VAL B 75 -14.876 10.450 -5.568 1.00 10.18 C ATOM 1180 N GLU B 76 -18.696 8.905 -3.109 1.00 14.70 N ATOM 1181 CA GLU B 76 -19.777 9.018 -2.139 1.00 17.18 C ATOM 1182 C GLU B 76 -19.427 8.318 -0.842 1.00 17.75 C ATOM 1183 O GLU B 76 -18.657 7.360 -0.835 1.00 16.03 O ATOM 1184 CB GLU B 76 -21.056 8.401 -2.721 1.00 17.48 C ATOM 1185 CG GLU B 76 -21.509 9.028 -4.048 1.00 27.63 C ATOM 1186 CD GLU B 76 -22.897 8.579 -4.481 1.00 37.67 C ATOM 1187 OE1 GLU B 76 -23.791 8.494 -3.612 1.00 45.41 O ATOM 1188 OE2 GLU B 76 -23.101 8.326 -5.689 1.00 47.64 O ATOM 1189 N ARG B 77 -19.986 8.804 0.258 1.00 16.34 N ATOM 1190 CA ARG B 77 -19.728 8.188 1.545 1.00 19.66 C ATOM 1191 C ARG B 77 -20.678 7.005 1.720 1.00 22.80 C ATOM 1192 O ARG B 77 -21.860 7.090 1.380 1.00 24.24 O ATOM 1193 CB ARG B 77 -19.948 9.202 2.672 1.00 21.90 C ATOM 1194 CG ARG B 77 -19.650 8.647 4.045 1.00 21.32 C ATOM 1195 CD ARG B 77 -19.785 9.714 5.104 1.00 21.42 C ATOM 1196 NE ARG B 77 -19.503 9.174 6.428 1.00 24.03 N ATOM 1197 CZ ARG B 77 -19.384 9.914 7.520 1.00 27.88 C ATOM 1198 NH1 ARG B 77 -19.525 11.232 7.444 1.00 22.41 N ATOM 1199 NH2 ARG B 77 -19.130 9.337 8.688 1.00 30.29 N ATOM 1200 N LEU B 78 -20.151 5.893 2.226 1.00 24.24 N ATOM 1201 CA LEU B 78 -20.969 4.708 2.472 1.00 27.86 C ATOM 1202 C LEU B 78 -21.404 4.710 3.946 1.00 30.04 C ATOM 1203 O LEU B 78 -20.558 4.973 4.823 1.00 32.16 O ATOM 1204 CB LEU B 78 -20.171 3.435 2.172 1.00 27.09 C ATOM 1205 CG LEU B 78 -19.702 3.288 0.722 1.00 28.24 C ATOM 1206 CD1 LEU B 78 -18.673 2.173 0.625 1.00 30.71 C ATOM 1207 CD2 LEU B 78 -20.899 3.018 -0.179 1.00 28.39 C TER 1209 LEU B 78 HETATM 1209 O HOH A 151 -0.259 -15.134 -11.648 1.00 15.61 O HETATM 1210 O HOH A 157 -0.563 -15.591 -14.264 1.00 24.42 O HETATM 1211 O HOH A 158 6.853 0.609 -5.930 1.00 22.81 O HETATM 1212 O HOH A 159 6.647 -16.607 -11.170 1.00 20.49 O HETATM 1213 O HOH A 162 1.793 -14.098 0.487 1.00 13.28 O HETATM 1214 O HOH A 164 -7.463 -9.767 1.319 1.00 25.57 O HETATM 1215 O HOH A 165 7.566 -14.384 0.525 1.00 23.57 O HETATM 1216 O HOH A 166 5.529 -17.026 -5.683 1.00 19.35 O HETATM 1217 O HOH A 168 7.835 -14.312 -19.162 1.00 17.93 O HETATM 1218 O HOH A 172 9.035 -10.251 3.749 1.00 23.50 O HETATM 1219 O HOH A 174 -2.061 2.251 7.676 1.00 28.41 O HETATM 1220 O HOH A 175 4.727 -4.187 -17.110 1.00 29.23 O HETATM 1221 O HOH A 176 14.016 -3.805 3.967 1.00 28.32 O HETATM 1222 O HOH A 177 -1.799 -0.881 8.963 1.00 21.96 O HETATM 1223 O HOH A 178 13.125 -8.046 9.427 1.00 26.40 O HETATM 1224 O HOH A 181 -3.569 0.591 -13.047 1.00 22.99 O HETATM 1225 O HOH A 182 9.929 -12.672 -6.233 1.00 23.75 O HETATM 1226 O HOH A 183 11.024 -1.063 4.731 1.00 24.72 O HETATM 1227 O HOH A 189 7.678 -13.902 -21.706 1.00 28.33 O HETATM 1228 O HOH A 190 6.114 3.847 -1.965 1.00 39.39 O HETATM 1229 O HOH A 191 4.657 3.507 0.154 1.00 24.81 O HETATM 1230 O HOH A 193 9.210 -12.904 3.016 1.00 35.30 O HETATM 1231 O HOH A 201 9.482 -7.812 7.074 1.00 34.60 O HETATM 1232 O HOH A 203 -7.929 -13.205 15.813 1.00 39.63 O HETATM 1233 O HOH A 204 1.627 7.011 -6.135 1.00 31.80 O HETATM 1234 O HOH A 212 3.441 -3.420 -19.856 1.00 55.11 O HETATM 1235 O HOH A 214 12.549 -5.099 -7.176 1.00 28.25 O HETATM 1236 O HOH A 215 3.163 -8.196 14.085 1.00 42.74 O HETATM 1237 O HOH A 217 -3.608 -12.479 -19.530 1.00 32.72 O HETATM 1238 O HOH A 218 8.173 -0.637 6.755 1.00 24.29 O HETATM 1239 O HOH A 219 -5.856 -6.012 12.781 1.00 33.86 O HETATM 1240 O HOH A 221 7.923 2.440 -3.697 1.00 43.53 O HETATM 1241 O HOH A 224 7.604 -0.334 -11.683 1.00 35.27 O HETATM 1242 O HOH A 228 8.217 1.581 1.132 1.00 42.05 O HETATM 1243 O HOH A 231 0.366 -6.783 14.187 1.00 34.06 O HETATM 1244 O HOH A 233 -2.708 -14.894 -17.002 1.00 39.77 O HETATM 1245 O HOH A 235 -7.132 -10.314 6.155 1.00 37.22 O HETATM 1246 O HOH A 236 -9.094 -11.924 -3.715 1.00 32.79 O HETATM 1247 O HOH A 238 -7.901 -15.084 17.691 1.00 41.59 O HETATM 1248 O HOH A 239 8.231 1.199 -7.930 1.00 39.18 O HETATM 1249 O HOH A 242 -0.464 -16.424 1.596 1.00 41.09 O HETATM 1250 O HOH A 246 -2.321 1.556 -16.048 1.00 49.79 O HETATM 1251 O HOH A 248 -9.394 -10.465 -13.101 1.00 44.53 O HETATM 1252 O HOH A 257 -2.162 -16.854 3.643 1.00 32.69 O HETATM 1253 O HOH A 258 10.715 -7.581 4.804 1.00 35.23 O HETATM 1254 O HOH A 259 -6.256 -11.249 8.456 1.00 44.64 O HETATM 1255 O HOH A 264 12.630 -10.737 -1.951 1.00 39.02 O HETATM 1256 O HOH A 265 -1.696 0.751 11.292 1.00 44.11 O HETATM 1257 O HOH A 269 15.258 -14.516 -17.315 1.00 45.60 O HETATM 1258 O HOH A 272 16.033 -3.571 2.078 1.00 44.20 O HETATM 1259 O HOH A 275 -10.879 -4.579 8.152 1.00 42.57 O HETATM 1260 O HOH A 276 -1.655 -3.587 -19.856 1.00 43.20 O HETATM 1261 O HOH A 277 2.241 5.653 -10.509 1.00 39.04 O HETATM 1262 O HOH A 284 4.788 1.661 7.563 1.00 45.02 O HETATM 1263 O HOH A 286 11.799 -14.538 -12.418 1.00 39.35 O HETATM 1264 O HOH A 287 2.219 4.755 6.021 1.00 39.93 O HETATM 1265 O HOH A 288 -3.071 -5.242 -21.845 1.00 43.53 O HETATM 1266 O HOH A 292 4.016 -5.968 -23.142 1.00 41.89 O HETATM 1267 O HOH A 294 13.618 -9.896 -12.262 1.00 44.46 O HETATM 1268 O HOH A 295 10.416 -1.699 -1.393 1.00 41.50 O HETATM 1269 O HOH A 300 -9.018 -7.701 -16.466 1.00 43.36 O HETATM 1270 O HOH A 301 3.145 5.716 1.362 1.00 47.14 O HETATM 1271 O HOH A 302 -6.910 -15.518 -1.266 1.00 43.29 O TER 1273 HOH A 302 HETATM 1273 O HOH B 150 -16.674 6.538 -19.540 1.00 15.08 O HETATM 1274 O HOH B 152 -11.801 14.582 -12.199 1.00 18.40 O HETATM 1275 O HOH B 153 -5.796 12.845 -12.691 1.00 21.01 O HETATM 1276 O HOH B 154 -18.906 12.776 -6.361 1.00 16.89 O HETATM 1277 O HOH B 155 -18.967 6.115 6.294 1.00 18.36 O HETATM 1278 O HOH B 156 -14.885 -2.736 -6.413 1.00 18.91 O HETATM 1279 O HOH B 160 -18.925 6.154 9.048 1.00 25.21 O HETATM 1280 O HOH B 161 -19.391 6.714 -5.802 1.00 16.18 O HETATM 1281 O HOH B 163 -3.285 12.373 -0.913 1.00 20.42 O HETATM 1282 O HOH B 167 -15.014 13.786 -10.309 1.00 26.29 O HETATM 1283 O HOH B 169 -7.278 10.583 9.770 1.00 29.25 O HETATM 1284 O HOH B 170 -15.535 14.343 13.502 1.00 26.87 O HETATM 1285 O HOH B 171 -10.540 -1.674 -17.913 1.00 30.98 O HETATM 1286 O HOH B 173 -21.826 5.767 -4.933 1.00 27.94 O HETATM 1287 O HOH B 179 -9.080 18.412 -0.752 1.00 31.30 O HETATM 1288 O HOH B 180 -6.317 14.897 -6.541 1.00 28.61 O HETATM 1289 O HOH B 184 -0.892 11.051 -5.121 1.00 31.14 O HETATM 1290 O HOH B 185 -1.997 9.948 -7.182 1.00 25.27 O HETATM 1291 O HOH B 186 0.500 4.849 -13.705 1.00 41.40 O HETATM 1292 O HOH B 187 -6.348 8.206 11.059 1.00 37.73 O HETATM 1293 O HOH B 188 -18.327 4.783 12.166 1.00 33.03 O HETATM 1294 O HOH B 192 -3.167 14.172 4.451 1.00 29.43 O HETATM 1295 O HOH B 194 -1.777 5.099 8.184 1.00 40.75 O HETATM 1296 O HOH B 195 -18.325 -1.531 -19.635 1.00 31.66 O HETATM 1297 O HOH B 196 -16.177 15.899 0.147 1.00 26.34 O HETATM 1298 O HOH B 197 -15.741 3.441 14.359 1.00 35.43 O HETATM 1299 O HOH B 198 -13.017 -7.257 -11.816 1.00 66.51 O HETATM 1300 O HOH B 199 -2.335 13.938 0.856 1.00 30.64 O HETATM 1301 O HOH B 200 -13.308 13.479 -14.063 1.00 36.46 O HETATM 1302 O HOH B 202 -2.135 12.808 -3.181 1.00 29.04 O HETATM 1303 O HOH B 205 -22.274 3.329 -7.131 1.00 31.98 O HETATM 1304 O HOH B 206 -0.327 8.459 5.450 1.00 32.85 O HETATM 1305 O HOH B 207 -21.409 11.200 0.133 1.00 29.72 O HETATM 1306 O HOH B 208 -22.658 4.896 -2.906 1.00 32.80 O HETATM 1307 O HOH B 209 -8.284 17.980 10.560 1.00 37.03 O HETATM 1308 O HOH B 210 -18.263 5.632 14.593 1.00 32.81 O HETATM 1309 O HOH B 211 -17.726 12.958 13.338 1.00 33.99 O HETATM 1310 O HOH B 216 -23.035 3.199 6.393 1.00 52.92 O HETATM 1311 O HOH B 220 -15.449 17.887 -3.535 1.00 32.66 O HETATM 1312 O HOH B 222 -17.100 -4.112 -0.937 1.00 29.92 O HETATM 1313 O HOH B 223 -4.623 16.064 6.109 1.00 64.58 O HETATM 1314 O HOH B 225 -17.385 15.867 -10.851 1.00 45.65 O HETATM 1315 O HOH B 226 -13.747 12.980 15.464 1.00 30.39 O HETATM 1316 O HOH B 227 -18.717 14.706 0.402 1.00 46.10 O HETATM 1317 O HOH B 229 -18.514 13.776 -8.802 1.00 40.33 O HETATM 1318 O HOH B 230 -10.420 9.704 -18.149 1.00 32.20 O HETATM 1319 O HOH B 232 -23.987 6.441 -0.546 1.00 51.88 O HETATM 1320 O HOH B 234 -24.219 4.100 2.180 1.00 39.56 O HETATM 1321 O HOH B 237 -15.557 -2.277 -11.675 1.00 27.07 O HETATM 1322 O HOH B 240 -14.302 8.493 -21.963 1.00 41.34 O HETATM 1323 O HOH B 241 -22.567 7.175 8.259 1.00 39.23 O HETATM 1324 O HOH B 243 -0.802 7.414 -13.068 1.00 34.88 O HETATM 1325 O HOH B 245 -10.858 -2.114 11.239 1.00 39.72 O HETATM 1326 O HOH B 247 -13.122 19.210 4.664 1.00 33.59 O HETATM 1327 O HOH B 249 -8.266 17.675 6.262 1.00 43.79 O HETATM 1328 O HOH B 250 -13.110 -10.547 -14.313 1.00 43.39 O HETATM 1329 O HOH B 251 -16.444 -6.790 -5.915 1.00 47.98 O HETATM 1330 O HOH B 252 -18.060 -4.665 -3.966 1.00 46.57 O HETATM 1331 O HOH B 253 -20.714 -2.115 -3.398 1.00 46.48 O HETATM 1332 O HOH B 254 -21.107 12.627 -4.409 1.00 61.67 O HETATM 1333 O HOH B 255 -19.981 -7.499 -2.360 1.00 49.89 O HETATM 1334 O HOH B 256 -22.344 4.944 -8.842 1.00 41.25 O HETATM 1335 O HOH B 260 -6.506 9.216 -13.954 1.00 35.75 O HETATM 1336 O HOH B 261 -23.236 9.502 7.761 1.00 42.78 O HETATM 1337 O HOH B 262 -10.877 12.775 -19.119 1.00 41.24 O HETATM 1338 O HOH B 263 -5.825 15.116 -10.770 1.00 36.17 O HETATM 1339 O HOH B 266 0.439 6.506 7.117 1.00 45.23 O HETATM 1340 O HOH B 267 -15.679 -3.612 1.343 1.00 39.33 O HETATM 1341 O HOH B 268 -6.879 19.209 -4.238 1.00 41.44 O HETATM 1342 O HOH B 270 -13.973 -1.653 1.460 1.00 29.22 O HETATM 1343 O HOH B 271 -13.389 -9.515 -8.728 1.00 42.99 O HETATM 1344 O HOH B 273 -12.557 19.570 1.591 1.00 41.05 O HETATM 1345 O HOH B 274 -15.074 13.069 -19.904 1.00 39.09 O HETATM 1346 O HOH B 278 -10.160 11.981 16.395 1.00 46.61 O HETATM 1347 O HOH B 279 -21.447 5.134 9.629 1.00 44.42 O HETATM 1348 O HOH B 280 -19.712 -2.244 -21.748 1.00 40.92 O HETATM 1349 O HOH B 281 -4.865 13.550 -15.149 1.00 39.47 O HETATM 1350 O HOH B 282 -16.523 17.144 -8.669 1.00 41.35 O HETATM 1351 O HOH B 283 -8.435 20.958 6.951 1.00 51.11 O HETATM 1352 O HOH B 285 -19.952 13.142 5.468 1.00 41.66 O HETATM 1353 O HOH B 289 -6.636 0.130 -18.416 1.00 51.63 O HETATM 1354 O HOH B 290 -9.855 15.859 15.304 1.00 42.68 O HETATM 1355 O HOH B 291 -25.212 5.369 -2.564 1.00 51.04 O HETATM 1356 O HOH B 293 -19.069 -2.887 -17.626 1.00 40.95 O HETATM 1357 O HOH B 296 -22.782 0.916 4.699 1.00 49.69 O HETATM 1358 O HOH B 297 0.224 7.664 -10.588 1.00 39.48 O HETATM 1359 O HOH B 298 -13.256 -1.780 -22.754 1.00 32.96 O HETATM 1360 O HOH B 299 -18.958 2.698 8.075 1.00 34.55 O TER 1361 HOH B 299 ENDMDL MASTER END