HEADER PROTEIN BINDING 11-DEC-08 3FIA TITLE CRYSTAL STRUCTURE OF THE EH 1 DOMAIN FROM HUMAN INTERSECTIN- TITLE 2 1 PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET TITLE 3 HR3646E. COMPND MOL_ID: 1; COMPND 2 MOLECULE: INTERSECTIN-1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 1-111; COMPND 5 SYNONYM: SH3 DOMAIN-CONTAINING PROTEIN 1A, SH3P17; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: ITSN, ITSN1, SH3D1A; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) +MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET 14-15C KEYWDS INTERSECTIN-1; EH 1 DOMAIN; NESG, STRUCTURAL GENOMICS, PSI- KEYWDS 2 2, PROTEIN STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL KEYWDS 3 GENOMICS CONSORTIUM, ALTERNATIVE SPLICING, CALCIUM, CELL KEYWDS 4 JUNCTION, CELL PROJECTION, COILED COIL, ENDOCYTOSIS, KEYWDS 5 MEMBRANE, PHOSPHOPROTEIN, SH3 DOMAIN, SYNAPSE, SYNAPTOSOME, KEYWDS 6 PROTEIN BINDING EXPDTA X-RAY DIFFRACTION AUTHOR S.M.VOROBIEV,Y.CHEN,J.SEETHARAMAN,C.DEVICES,L.ZHAO, AUTHOR 2 E.L.FOOTE,C.CICCOSANTI,L.MAO,R.XIAO,T.B.ACTON, AUTHOR 3 G.T.MONTELIONE,J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) REVDAT 1 30-DEC-08 3FIA 0 JRNL AUTH S.M.VOROBIEV,Y.CHEN,J.SEETHARAMAN,C.DEVICES,L.ZHAO, JRNL AUTH 2 E.L.FOOTE,C.CICCOSANTI,L.MAO,R.XIAO,T.B.ACTON, JRNL AUTH 3 G.T.MONTELIONE,J.F.HUNT,L.TONG JRNL TITL CRYSTAL STRUCTURE OF THE EH 1 DOMAIN FROM HUMAN JRNL TITL 2 INTERSECTIN-1 PROTEIN. JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.45 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0019 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.45 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 45.50 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 3 NUMBER OF REFLECTIONS : 16237 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.160 REMARK 3 R VALUE (WORKING SET) : 0.160 REMARK 3 FREE R VALUE : 0.176 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 866 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.45 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.49 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1155 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.75 REMARK 3 BIN R VALUE (WORKING SET) : 0.1390 REMARK 3 BIN FREE R VALUE SET COUNT : 61 REMARK 3 BIN FREE R VALUE : 0.2020 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 778 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 6 REMARK 3 SOLVENT ATOMS : 133 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 17.00 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.34000 REMARK 3 B22 (A**2) : 0.44000 REMARK 3 B33 (A**2) : -0.07000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.04000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.080 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.062 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.027 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.427 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.963 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.960 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 804 ; 0.006 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1091 ; 0.831 ; 1.963 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 99 ; 5.142 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 36 ;39.613 ;25.000 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 136 ;14.597 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 3 ; 9.558 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 116 ; 0.065 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 616 ; 0.015 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 396 ; 0.237 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 581 ; 0.321 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 74 ; 0.152 ; 0.200 REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): 6 ; 0.064 ; 0.200 REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 48 ; 0.183 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 25 ; 0.194 ; 0.200 REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 506 ; 2.699 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 799 ; 3.364 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 315 ; 4.506 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 292 ; 6.253 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): 821 ; 2.895 ; 3.000 REMARK 3 SPHERICITY; FREE ATOMS (A**2): 134 ;10.275 ; 3.000 REMARK 3 SPHERICITY; BONDED ATOMS (A**2): 784 ; 6.239 ; 3.000 REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE REMARK 3 RIDING POSITIONS REMARK 4 REMARK 4 3FIA COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-DEC-08. REMARK 100 THE RCSB ID CODE IS RCSB050625. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 05-DEC-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : 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) : 0.97869 REMARK 200 MONOCHROMATOR : NULL 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 : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 31879 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.450 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 (%) : 96.1 REMARK 200 DATA REDUNDANCY : 3.600 REMARK 200 R MERGE (I) : 0.04000 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 33.7500 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.45 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.50 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.3 REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 REMARK 200 R MERGE FOR SHELL (I) : 0.22200 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 4.900 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 (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.5M AMMONIUM SULFATE, 12% REMARK 280 GLYCEROL, 0.1M TRISHCL, PH 8.5, MICROBATCH UNDER OIL , REMARK 280 TEMPERATURE 277K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y,-Z REMARK 290 3555 X+1/2,Y+1/2,Z REMARK 290 4555 -X+1/2,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 47.42400 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 16.01050 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 47.42400 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 16.01050 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 300 REMARK: MONOMER 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: MONOMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 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 -9 REMARK 465 GLY A -8 REMARK 465 HIS A -7 REMARK 465 HIS A -6 REMARK 465 HIS A -5 REMARK 465 HIS A -4 REMARK 465 HIS A -3 REMARK 465 HIS A -2 REMARK 465 SER A -1 REMARK 465 HIS A 0 REMARK 465 VAL A 1 REMARK 465 ALA A 2 REMARK 465 GLN A 3 REMARK 465 PHE A 4 REMARK 465 PRO A 5 REMARK 465 GLN A 104 REMARK 465 GLN A 105 REMARK 465 PRO A 106 REMARK 465 VAL A 107 REMARK 465 ALA A 108 REMARK 465 ILE A 109 REMARK 465 SER A 110 REMARK 465 SER A 111 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 6 OG1 CG2 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 A 514 DISTANCE = 6.39 ANGSTROMS REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A 201 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP A 66 OD1 REMARK 620 2 ASN A 68 OD1 86.1 REMARK 620 3 ASP A 70 OD1 89.3 75.5 REMARK 620 4 ARG A 72 O 89.8 151.8 76.5 REMARK 620 5 GLU A 77 OE1 104.5 127.5 153.2 80.5 REMARK 620 6 GLU A 77 OE2 92.3 75.3 150.6 132.8 53.4 REMARK 620 7 HOH A 403 O 167.2 86.8 78.6 91.4 88.3 96.2 REMARK 620 N 1 2 3 4 5 6 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 201 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 301 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: HR3646E RELATED DB: TARGETDB DBREF 3FIA A 1 111 UNP Q15811 ITSN1_HUMAN 1 111 SEQADV 3FIA MSE A -9 UNP Q15811 EXPRESSION TAG SEQADV 3FIA GLY A -8 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A -7 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A -6 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A -5 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A -4 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A -3 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A -2 UNP Q15811 EXPRESSION TAG SEQADV 3FIA SER A -1 UNP Q15811 EXPRESSION TAG SEQADV 3FIA HIS A 0 UNP Q15811 EXPRESSION TAG SEQADV 3FIA VAL A 1 UNP Q15811 MET 1 ENGINEERED SEQADV 3FIA THR A 14 UNP Q15811 ILE 14 ENGINEERED SEQRES 1 A 121 MSE GLY HIS HIS HIS HIS HIS HIS SER HIS VAL ALA GLN SEQRES 2 A 121 PHE PRO THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA SEQRES 3 A 121 ILE THR VAL GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE SEQRES 4 A 121 HIS SER LEU LYS PRO ILE SER GLY PHE ILE THR GLY ASP SEQRES 5 A 121 GLN ALA ARG ASN PHE PHE PHE GLN SER GLY LEU PRO GLN SEQRES 6 A 121 PRO VAL LEU ALA GLN ILE TRP ALA LEU ALA ASP MSE ASN SEQRES 7 A 121 ASN ASP GLY ARG MSE ASP GLN VAL GLU PHE SER ILE ALA SEQRES 8 A 121 MSE LYS LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU SEQRES 9 A 121 PRO SER ALA LEU PRO PRO VAL MSE LYS GLN GLN PRO VAL SEQRES 10 A 121 ALA ILE SER SER MODRES 3FIA MSE A 67 MET SELENOMETHIONINE MODRES 3FIA MSE A 73 MET SELENOMETHIONINE MODRES 3FIA MSE A 82 MET SELENOMETHIONINE MODRES 3FIA MSE A 102 MET SELENOMETHIONINE HET MSE A 67 8 HET MSE A 73 8 HET MSE A 82 8 HET MSE A 102 8 HET CA A 201 1 HET SO4 A 301 5 HETNAM MSE SELENOMETHIONINE HETNAM CA CALCIUM ION HETNAM SO4 SULFATE ION FORMUL 1 MSE 4(C5 H11 N O2 SE) FORMUL 2 CA CA 2+ FORMUL 3 SO4 O4 S 2- FORMUL 4 HOH *133(H2 O) HELIX 1 1 THR A 18 LEU A 32 1 15 HELIX 2 2 GLY A 41 PHE A 49 1 9 HELIX 3 3 GLN A 50 GLY A 52 5 3 HELIX 4 4 PRO A 54 ASP A 66 1 13 HELIX 5 5 ASP A 74 GLN A 90 1 17 HELIX 6 6 PRO A 99 LYS A 103 5 5 SHEET 1 A 2 ILE A 39 THR A 40 0 SHEET 2 A 2 ARG A 72 MSE A 73 -1 O MSE A 73 N ILE A 39 LINK C ASP A 66 N MSE A 67 1555 1555 1.33 LINK C MSE A 67 N ASN A 68 1555 1555 1.33 LINK C ARG A 72 N MSE A 73 1555 1555 1.33 LINK C MSE A 73 N ASP A 74 1555 1555 1.33 LINK C ALA A 81 N MSE A 82 1555 1555 1.33 LINK C MSE A 82 N LYS A 83 1555 1555 1.33 LINK C VAL A 101 N MSE A 102 1555 1555 1.33 LINK C MSE A 102 N LYS A 103 1555 1555 1.33 LINK OD1 ASP A 66 CA CA A 201 1555 1555 2.29 LINK OD1 ASN A 68 CA CA A 201 1555 1555 2.39 LINK OD1 ASP A 70 CA CA A 201 1555 1555 2.38 LINK O ARG A 72 CA CA A 201 1555 1555 2.36 LINK OE1 GLU A 77 CA CA A 201 1555 1555 2.41 LINK OE2 GLU A 77 CA CA A 201 1555 1555 2.50 LINK CA CA A 201 O HOH A 403 1555 1555 2.41 SITE 1 AC1 6 ASP A 66 ASN A 68 ASP A 70 ARG A 72 SITE 2 AC1 6 GLU A 77 HOH A 403 SITE 1 AC2 8 GLU A 21 LYS A 86 GLN A 90 PRO A 95 SITE 2 AC2 8 SER A 96 HOH A 465 HOH A 485 HOH A 503 CRYST1 94.848 32.021 33.287 90.00 106.45 90.00 C 1 2 1 4 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 0.010543 0.000000 0.003113 0.00000 SCALE2 0.000000 0.031230 0.000000 0.00000 SCALE3 0.000000 0.000000 0.031324 0.00000 REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3FIA.PDB, MODEL/S 1 3FIA.PDB REMARK PdbStat -- SEQRES 1 A 233 THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR SEQRES 2 A 233 VAL GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER SEQRES 3 A 233 LEU LYS PRO ILE SER GLY PHE ILE THR GLY ASP GLN ALA SEQRES 4 A 233 ARG ASN PHE PHE PHE GLN SER GLY LEU PRO GLN PRO VAL SEQRES 5 A 233 LEU ALA GLN ILE TRP ALA LEU ALA ASP MSE ASN ASN ASP SEQRES 6 A 233 GLY ARG MSE ASP GLN VAL GLU PHE SER ILE ALA MSE LYS SEQRES 7 A 233 LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU PRO SER SEQRES 8 A 233 ALA LEU PRO PRO VAL MSE LYS CA SO4 HOH HOH HOH HOH SEQRES 9 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3FIA.PDB, MODEL/S 1 3FIA.PDB REMARK PdbStat -- SEQRES 1 A 233 THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR SEQRES 2 A 233 VAL GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER SEQRES 3 A 233 LEU LYS PRO ILE SER GLY PHE ILE THR GLY ASP GLN ALA SEQRES 4 A 233 ARG ASN PHE PHE PHE GLN SER GLY LEU PRO GLN PRO VAL SEQRES 5 A 233 LEU ALA GLN ILE TRP ALA LEU ALA ASP MSE ASN ASN ASP SEQRES 6 A 233 GLY ARG MSE ASP GLN VAL GLU PHE SER ILE ALA MSE LYS SEQRES 7 A 233 LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU PRO SER SEQRES 8 A 233 ALA LEU PRO PRO VAL MSE LYS CA SO4 HOH HOH HOH HOH SEQRES 9 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3FIA.PDB, MODEL/S 1 3FIA.PDB REMARK PdbStat -- SEQRES 1 A 233 THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR SEQRES 2 A 233 VAL GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER SEQRES 3 A 233 LEU LYS PRO ILE SER GLY PHE ILE THR GLY ASP GLN ALA SEQRES 4 A 233 ARG ASN PHE PHE PHE GLN SER GLY LEU PRO GLN PRO VAL SEQRES 5 A 233 LEU ALA GLN ILE TRP ALA LEU ALA ASP MSE ASN ASN ASP SEQRES 6 A 233 GLY ARG MSE ASP GLN VAL GLU PHE SER ILE ALA MSE LYS SEQRES 7 A 233 LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU PRO SER SEQRES 8 A 233 ALA LEU PRO PRO VAL MSE LYS CA SO4 HOH HOH HOH HOH SEQRES 9 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH REMARK PdbStat -- REMARK PdbStat -- PDB COORDINATES FOR 3FIA.PDB, MODEL/S 1 3FIA.PDB REMARK PdbStat -- SEQRES 1 A 233 THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR SEQRES 2 A 233 VAL GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER SEQRES 3 A 233 LEU LYS PRO ILE SER GLY PHE ILE THR GLY ASP GLN ALA SEQRES 4 A 233 ARG ASN PHE PHE PHE GLN SER GLY LEU PRO GLN PRO VAL SEQRES 5 A 233 LEU ALA GLN ILE TRP ALA LEU ALA ASP MSE ASN ASN ASP SEQRES 6 A 233 GLY ARG MSE ASP GLN VAL GLU PHE SER ILE ALA MSE LYS SEQRES 7 A 233 LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU PRO SER SEQRES 8 A 233 ALA LEU PRO PRO VAL MSE LYS CA SO4 HOH HOH HOH HOH SEQRES 9 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 10 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 11 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 12 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 13 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 14 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 15 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 16 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 17 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH SEQRES 18 A 233 HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH MODEL 1 REMARK CONFORMATION 1 ENERGY 0.0000 REMARK FAMILY or FILE: 3FIA.pdb ATOM 1 N THR A 16 -8.997 -2.232 -19.730 1.00 31.38 N ATOM 2 CA THR A 16 -8.744 -3.016 -20.974 1.00 30.26 C ATOM 3 C THR A 16 -9.912 -3.953 -21.269 1.00 26.71 C ATOM 4 O THR A 16 -10.724 -4.228 -20.389 1.00 27.59 O ATOM 5 CB THR A 16 -7.447 -3.807 -20.845 1.00 32.07 C ATOM 6 N PRO A 17 -9.972 -4.477 -22.505 1.00 27.18 N ATOM 7 CA PRO A 17 -10.906 -5.540 -22.873 1.00 25.35 C ATOM 8 C PRO A 17 -10.664 -6.853 -22.121 1.00 24.05 C ATOM 9 O PRO A 17 -11.583 -7.662 -22.007 1.00 26.41 O ATOM 10 CB PRO A 17 -10.659 -5.734 -24.376 1.00 26.88 C ATOM 11 CG PRO A 17 -9.402 -4.983 -24.690 1.00 27.07 C ATOM 12 CD PRO A 17 -9.286 -3.906 -23.674 1.00 27.48 C ATOM 13 N PHE A 18 -9.482 -6.990 -21.520 1.00 20.08 N ATOM 14 CA PHE A 18 -9.013 -8.255 -20.938 1.00 16.66 C ATOM 15 C PHE A 18 -9.009 -8.211 -19.415 1.00 19.53 C ATOM 16 O PHE A 18 -8.450 -9.087 -18.764 1.00 18.82 O ATOM 17 CB PHE A 18 -7.592 -8.573 -21.433 1.00 13.48 C ATOM 18 CG PHE A 18 -7.503 -8.745 -22.916 1.00 11.19 C ATOM 19 CD1 PHE A 18 -7.930 -9.928 -23.506 1.00 11.26 C ATOM 20 CD2 PHE A 18 -7.119 -7.695 -23.727 1.00 12.26 C ATOM 21 CE1 PHE A 18 -7.997 -10.055 -24.882 1.00 11.51 C ATOM 22 CE2 PHE A 18 -7.122 -7.834 -25.111 1.00 12.30 C ATOM 23 CZ PHE A 18 -7.592 -9.012 -25.688 1.00 11.76 C ATOM 24 N GLY A 19 -9.564 -7.140 -18.858 1.00 20.68 N ATOM 25 CA GLY A 19 -9.588 -6.965 -17.412 1.00 21.70 C ATOM 26 C GLY A 19 -8.260 -6.486 -16.862 1.00 21.93 C ATOM 27 O GLY A 19 -8.066 -6.462 -15.643 1.00 23.53 O ATOM 28 N GLY A 20 -7.380 -6.028 -17.752 1.00 19.94 N ATOM 29 CA GLY A 20 -6.097 -5.450 -17.354 1.00 19.61 C ATOM 30 C GLY A 20 -5.049 -5.583 -18.444 1.00 17.50 C ATOM 31 O GLY A 20 -5.280 -6.236 -19.460 1.00 19.45 O ATOM 32 N SER A 21 -3.923 -4.903 -18.259 1.00 17.24 N ATOM 33 CA SER A 21 -2.810 -4.951 -19.200 1.00 15.81 C ATOM 34 C SER A 21 -1.568 -5.539 -18.536 1.00 15.61 C ATOM 35 O SER A 21 -1.570 -5.836 -17.344 1.00 14.25 O ATOM 36 CB SER A 21 -2.481 -3.545 -19.706 1.00 17.98 C ATOM 37 OG SER A 21 -1.723 -2.834 -18.732 1.00 18.66 O ATOM 38 N LEU A 22 -0.473 -5.592 -19.283 1.00 14.00 N ATOM 39 CA LEU A 22 0.809 -5.978 -18.711 1.00 13.17 C ATOM 40 C LEU A 22 1.226 -5.067 -17.560 1.00 13.12 C ATOM 41 O LEU A 22 2.057 -5.449 -16.733 1.00 15.50 O ATOM 42 CB LEU A 22 1.886 -5.958 -19.791 1.00 13.50 C ATOM 43 CG LEU A 22 1.828 -7.100 -20.797 1.00 15.11 C ATOM 44 CD1 LEU A 22 2.751 -6.797 -21.961 1.00 18.10 C ATOM 45 CD2 LEU A 22 2.207 -8.401 -20.119 1.00 19.20 C ATOM 46 N ASP A 23 0.702 -3.844 -17.541 1.00 12.73 N ATOM 47 CA ASP A 23 1.140 -2.857 -16.564 1.00 13.36 C ATOM 48 C ASP A 23 0.150 -2.629 -15.430 1.00 13.07 C ATOM 49 O ASP A 23 0.448 -1.883 -14.499 1.00 15.32 O ATOM 50 CB ASP A 23 1.465 -1.540 -17.263 1.00 13.57 C ATOM 51 CG ASP A 23 2.667 -1.656 -18.189 1.00 13.37 C ATOM 52 OD1 ASP A 23 3.676 -2.240 -17.745 1.00 18.93 O ATOM 53 OD2 ASP A 23 2.572 -1.265 -19.372 1.00 14.77 O ATOM 54 N THR A 24 -1.009 -3.286 -15.475 1.00 10.91 N ATOM 55 CA THR A 24 -2.036 -3.024 -14.471 1.00 12.08 C ATOM 56 C THR A 24 -1.543 -3.345 -13.060 1.00 12.39 C ATOM 57 O THR A 24 -1.644 -2.512 -12.155 1.00 15.36 O ATOM 58 CB THR A 24 -3.329 -3.798 -14.767 1.00 11.58 C ATOM 59 OG1 THR A 24 -3.802 -3.433 -16.069 1.00 14.87 O ATOM 60 CG2 THR A 24 -4.403 -3.481 -13.716 1.00 12.78 C ATOM 61 N TRP A 25 -1.053 -4.565 -12.861 1.00 14.43 N ATOM 62 CA TRP A 25 -0.753 -5.046 -11.512 1.00 15.64 C ATOM 63 C TRP A 25 0.729 -5.031 -11.180 1.00 18.32 C ATOM 64 O TRP A 25 1.117 -5.296 -10.051 1.00 22.57 O ATOM 65 CB TRP A 25 -1.306 -6.451 -11.293 1.00 17.83 C ATOM 66 CG TRP A 25 -2.771 -6.547 -11.484 1.00 16.20 C ATOM 67 CD1 TRP A 25 -3.748 -6.134 -10.619 1.00 15.83 C ATOM 68 CD2 TRP A 25 -3.442 -7.053 -12.635 1.00 14.78 C ATOM 69 NE1 TRP A 25 -4.982 -6.380 -11.157 1.00 17.90 N ATOM 70 CE2 TRP A 25 -4.822 -6.930 -12.403 1.00 15.58 C ATOM 71 CE3 TRP A 25 -3.007 -7.589 -13.853 1.00 17.64 C ATOM 72 CZ2 TRP A 25 -5.773 -7.288 -13.355 1.00 21.35 C ATOM 73 CZ3 TRP A 25 -3.950 -7.967 -14.785 1.00 23.58 C ATOM 74 CH2 TRP A 25 -5.318 -7.846 -14.521 1.00 20.71 C ATOM 75 N ALA A 26 1.563 -4.827 -12.188 1.00 16.37 N ATOM 76 CA ALA A 26 2.992 -4.698 -11.949 1.00 17.35 C ATOM 77 C ALA A 26 3.312 -3.358 -11.300 1.00 19.14 C ATOM 78 O ALA A 26 2.647 -2.351 -11.553 1.00 20.08 O ATOM 79 CB ALA A 26 3.753 -4.862 -13.244 1.00 18.07 C ATOM 80 N ILE A 27 4.309 -3.363 -10.424 1.00 15.03 N ATOM 81 CA ILE A 27 4.773 -2.143 -9.788 1.00 15.08 C ATOM 82 C ILE A 27 6.077 -1.696 -10.435 1.00 16.54 C ATOM 83 O ILE A 27 7.049 -2.447 -10.487 1.00 17.38 O ATOM 84 CB ILE A 27 4.960 -2.352 -8.273 1.00 14.55 C ATOM 85 CG1 ILE A 27 3.623 -2.777 -7.652 1.00 14.77 C ATOM 86 CG2 ILE A 27 5.493 -1.091 -7.632 1.00 16.31 C ATOM 87 CD1 ILE A 27 3.713 -3.271 -6.224 1.00 15.77 C ATOM 88 N THR A 28 6.069 -0.488 -10.981 1.00 14.88 N ATOM 89 CA THR A 28 7.226 -0.007 -11.724 1.00 16.35 C ATOM 90 C THR A 28 8.325 0.435 -10.766 1.00 15.70 C ATOM 91 O THR A 28 8.085 0.609 -9.571 1.00 16.16 O ATOM 92 CB THR A 28 6.871 1.177 -12.639 1.00 16.70 C ATOM 93 OG1 THR A 28 6.494 2.305 -11.842 1.00 18.51 O ATOM 94 CG2 THR A 28 5.742 0.812 -13.600 1.00 18.22 C ATOM 95 N VAL A 29 9.520 0.663 -11.298 1.00 17.27 N ATOM 96 CA VAL A 29 10.615 1.188 -10.498 1.00 17.07 C ATOM 97 C VAL A 29 10.250 2.552 -9.920 1.00 16.66 C ATOM 98 O VAL A 29 10.518 2.837 -8.750 1.00 15.75 O ATOM 99 CB VAL A 29 11.899 1.307 -11.339 1.00 19.53 C ATOM 100 CG1 VAL A 29 12.997 2.006 -10.554 1.00 21.25 C ATOM 101 CG2 VAL A 29 12.341 -0.066 -11.808 1.00 21.11 C ATOM 102 N GLU A 30 9.637 3.396 -10.745 1.00 17.64 N ATOM 103 CA GLU A 30 9.231 4.716 -10.295 1.00 19.06 C ATOM 104 C GLU A 30 8.177 4.634 -9.190 1.00 16.56 C ATOM 105 O GLU A 30 8.227 5.395 -8.231 1.00 16.95 O ATOM 106 CB GLU A 30 8.720 5.557 -11.470 1.00 22.43 C ATOM 107 CG GLU A 30 8.072 6.881 -11.062 1.00 27.18 C ATOM 108 CD GLU A 30 7.803 7.796 -12.249 1.00 35.15 C ATOM 109 OE1 GLU A 30 7.481 7.280 -13.341 1.00 39.86 O ATOM 110 OE2 GLU A 30 7.956 9.028 -12.097 1.00 38.13 O ATOM 111 N GLU A 31 7.192 3.752 -9.357 1.00 15.77 N ATOM 112 CA GLU A 31 6.154 3.579 -8.346 1.00 14.35 C ATOM 113 C GLU A 31 6.784 3.138 -7.033 1.00 13.01 C ATOM 114 O GLU A 31 6.472 3.680 -5.967 1.00 14.05 O ATOM 115 CB GLU A 31 5.119 2.553 -8.812 1.00 15.29 C ATOM 116 CG GLU A 31 4.117 3.120 -9.805 1.00 18.17 C ATOM 117 CD GLU A 31 3.128 2.086 -10.306 1.00 16.30 C ATOM 118 OE1 GLU A 31 3.523 0.924 -10.532 1.00 18.86 O ATOM 119 OE2 GLU A 31 1.977 2.478 -10.611 1.00 23.00 O ATOM 120 N ARG A 32 7.660 2.145 -7.109 1.00 13.30 N ATOM 121 CA ARG A 32 8.283 1.621 -5.903 1.00 12.83 C ATOM 122 C ARG A 32 9.111 2.679 -5.186 1.00 12.30 C ATOM 123 O ARG A 32 9.099 2.748 -3.959 1.00 14.01 O ATOM 124 CB ARG A 32 9.122 0.377 -6.209 1.00 12.13 C ATOM 125 CG ARG A 32 9.904 -0.181 -5.027 1.00 12.49 C ATOM 126 CD ARG A 32 8.996 -0.535 -3.862 1.00 12.98 C ATOM 127 NE ARG A 32 9.748 -1.136 -2.760 1.00 11.06 N ATOM 128 CZ ARG A 32 10.173 -2.399 -2.733 1.00 12.75 C ATOM 129 NH1 ARG A 32 9.708 -3.281 -3.608 1.00 14.19 N ATOM 130 NH2 ARG A 32 11.000 -2.799 -1.771 1.00 12.75 N ATOM 131 N ALA A 33 9.759 3.554 -5.954 1.00 13.89 N ATOM 132 CA ALA A 33 10.544 4.623 -5.348 1.00 14.62 C ATOM 133 C ALA A 33 9.648 5.607 -4.585 1.00 14.73 C ATOM 134 O ALA A 33 9.978 6.030 -3.473 1.00 15.92 O ATOM 135 CB ALA A 33 11.379 5.348 -6.409 1.00 15.94 C ATOM 136 N LYS A 34 8.487 5.929 -5.157 1.00 14.92 N ATOM 137 CA LYS A 34 7.488 6.743 -4.466 1.00 15.50 C ATOM 138 C LYS A 34 6.957 6.056 -3.198 1.00 14.29 C ATOM 139 O LYS A 34 6.835 6.675 -2.140 1.00 16.86 O ATOM 140 CB LYS A 34 6.337 7.109 -5.411 1.00 16.98 C ATOM 141 CG LYS A 34 6.734 8.073 -6.535 1.00 21.31 C ATOM 142 CD LYS A 34 5.512 8.576 -7.298 1.00 25.33 C ATOM 143 CE LYS A 34 4.538 9.297 -6.367 1.00 33.13 C ATOM 144 NZ LYS A 34 3.197 8.637 -6.306 1.00 38.80 N ATOM 145 N HIS A 35 6.655 4.768 -3.303 1.00 13.57 N ATOM 146 CA HIS A 35 6.172 4.023 -2.150 1.00 12.65 C ATOM 147 C HIS A 35 7.212 4.019 -1.038 1.00 12.04 C ATOM 148 O HIS A 35 6.882 4.233 0.120 1.00 12.48 O ATOM 149 CB HIS A 35 5.856 2.595 -2.553 1.00 12.34 C ATOM 150 CG HIS A 35 4.798 2.491 -3.604 1.00 11.27 C ATOM 151 ND1 HIS A 35 4.631 1.363 -4.377 1.00 12.49 N ATOM 152 CD2 HIS A 35 3.879 3.388 -4.038 1.00 12.86 C ATOM 153 CE1 HIS A 35 3.642 1.562 -5.228 1.00 12.61 C ATOM 154 NE2 HIS A 35 3.201 2.800 -5.078 1.00 13.46 N ATOM 155 N ASP A 36 8.476 3.815 -1.405 1.00 13.41 N ATOM 156 CA ASP A 36 9.546 3.754 -0.425 1.00 13.80 C ATOM 157 C ASP A 36 9.685 5.083 0.309 1.00 13.72 C ATOM 158 O ASP A 36 9.982 5.118 1.501 1.00 15.88 O ATOM 159 CB ASP A 36 10.874 3.361 -1.084 1.00 14.64 C ATOM 160 CG ASP A 36 10.913 1.901 -1.510 1.00 13.64 C ATOM 161 OD1 ASP A 36 9.985 1.147 -1.159 1.00 12.77 O ATOM 162 OD2 ASP A 36 11.871 1.500 -2.215 1.00 15.86 O ATOM 163 N GLN A 37 9.478 6.179 -0.412 1.00 15.49 N ATOM 164 CA GLN A 37 9.505 7.498 0.210 1.00 17.67 C ATOM 165 C GLN A 37 8.370 7.686 1.218 1.00 17.61 C ATOM 166 O GLN A 37 8.578 8.221 2.309 1.00 18.75 O ATOM 167 CB GLN A 37 9.466 8.597 -0.853 1.00 19.11 C ATOM 168 CG GLN A 37 10.785 8.796 -1.580 1.00 26.54 C ATOM 169 CD GLN A 37 11.893 9.302 -0.667 1.00 32.77 C ATOM 170 OE1 GLN A 37 11.633 9.936 0.358 1.00 31.21 O ATOM 171 NE2 GLN A 37 13.138 9.026 -1.041 1.00 38.05 N ATOM 172 N GLN A 38 7.167 7.244 0.852 1.00 16.59 N ATOM 173 CA GLN A 38 6.024 7.325 1.759 1.00 16.48 C ATOM 174 C GLN A 38 6.227 6.411 2.968 1.00 14.55 C ATOM 175 O GLN A 38 5.906 6.776 4.094 1.00 16.84 O ATOM 176 CB GLN A 38 4.715 6.981 1.033 1.00 17.70 C ATOM 177 CG GLN A 38 4.177 8.083 0.124 1.00 20.00 C ATOM 178 CD GLN A 38 3.959 9.388 0.865 1.00 27.13 C ATOM 179 OE1 GLN A 38 3.222 9.439 1.851 1.00 30.88 O ATOM 180 NE2 GLN A 38 4.645 10.439 0.428 1.00 32.69 N ATOM 181 N PHE A 39 6.778 5.227 2.738 1.00 13.52 N ATOM 182 CA PHE A 39 7.028 4.301 3.830 1.00 12.67 C ATOM 183 C PHE A 39 7.987 4.917 4.842 1.00 13.37 C ATOM 184 O PHE A 39 7.748 4.869 6.046 1.00 14.46 O ATOM 185 CB PHE A 39 7.617 3.005 3.269 1.00 11.16 C ATOM 186 CG PHE A 39 7.726 1.885 4.284 1.00 10.71 C ATOM 187 CD1 PHE A 39 6.594 1.373 4.898 1.00 10.59 C ATOM 188 CD2 PHE A 39 8.958 1.336 4.605 1.00 11.50 C ATOM 189 CE1 PHE A 39 6.681 0.294 5.772 1.00 10.99 C ATOM 190 CE2 PHE A 39 9.065 0.302 5.532 1.00 12.52 C ATOM 191 CZ PHE A 39 7.919 -0.239 6.089 1.00 11.02 C ATOM 192 N HIS A 40 9.050 5.533 4.337 1.00 14.43 N ATOM 193 CA HIS A 40 10.029 6.186 5.196 1.00 16.21 C ATOM 194 C HIS A 40 9.405 7.289 6.049 1.00 17.62 C ATOM 195 O HIS A 40 9.745 7.445 7.221 1.00 18.23 O ATOM 196 CB HIS A 40 11.170 6.750 4.357 1.00 17.23 C ATOM 197 CG HIS A 40 12.248 7.396 5.167 1.00 18.71 C ATOM 198 ND1 HIS A 40 13.091 6.677 5.987 1.00 19.69 N ATOM 199 CD2 HIS A 40 12.637 8.689 5.266 1.00 24.41 C ATOM 200 CE1 HIS A 40 13.943 7.502 6.570 1.00 23.07 C ATOM 201 NE2 HIS A 40 13.691 8.728 6.146 1.00 23.24 N ATOM 202 N SER A 41 8.445 8.009 5.478 1.00 18.56 N ATOM 203 CA SER A 41 7.784 9.099 6.187 1.00 19.69 C ATOM 204 C SER A 41 6.994 8.623 7.407 1.00 19.86 C ATOM 205 O SER A 41 6.717 9.406 8.317 1.00 20.81 O ATOM 206 CB SER A 41 6.868 9.874 5.237 1.00 22.82 C ATOM 207 OG SER A 41 5.584 9.273 5.155 1.00 25.57 O ATOM 208 N LEU A 42 6.645 7.338 7.428 1.00 16.87 N ATOM 209 CA LEU A 42 5.932 6.753 8.563 1.00 17.46 C ATOM 210 C LEU A 42 6.871 6.343 9.695 1.00 18.71 C ATOM 211 O LEU A 42 6.420 5.843 10.726 1.00 19.59 O ATOM 212 CB LEU A 42 5.093 5.550 8.116 1.00 17.99 C ATOM 213 CG LEU A 42 3.971 5.854 7.124 1.00 18.20 C ATOM 214 CD1 LEU A 42 3.254 4.576 6.707 1.00 18.31 C ATOM 215 CD2 LEU A 42 2.985 6.866 7.713 1.00 20.25 C ATOM 216 N LYS A 43 8.173 6.539 9.490 1.00 17.41 N ATOM 217 CA LYS A 43 9.184 6.190 10.490 1.00 19.76 C ATOM 218 C LYS A 43 9.081 4.730 10.931 1.00 17.13 C ATOM 219 O LYS A 43 8.920 4.438 12.117 1.00 20.13 O ATOM 220 CB LYS A 43 9.093 7.121 11.703 1.00 22.05 C ATOM 221 CG LYS A 43 9.088 8.602 11.350 1.00 28.91 C ATOM 222 CD LYS A 43 10.505 9.129 11.165 1.00 37.37 C ATOM 223 CE LYS A 43 10.505 10.571 10.672 1.00 39.27 C ATOM 224 NZ LYS A 43 11.886 11.075 10.413 1.00 42.52 N ATOM 225 N PRO A 44 9.253 3.801 9.986 1.00 15.15 N ATOM 226 CA PRO A 44 9.269 2.391 10.361 1.00 14.28 C ATOM 227 C PRO A 44 10.355 2.121 11.393 1.00 15.11 C ATOM 228 O PRO A 44 11.397 2.779 11.384 1.00 15.65 O ATOM 229 CB PRO A 44 9.595 1.674 9.048 1.00 14.16 C ATOM 230 CG PRO A 44 9.385 2.690 7.963 1.00 17.63 C ATOM 231 CD PRO A 44 9.619 4.018 8.578 1.00 15.46 C ATOM 232 N ILE A 45 10.137 1.104 12.215 1.00 14.17 N ATOM 233 CA ILE A 45 11.105 0.705 13.223 1.00 15.08 C ATOM 234 C ILE A 45 11.764 -0.584 12.764 1.00 12.81 C ATOM 235 O ILE A 45 11.092 -1.596 12.585 1.00 13.26 O ATOM 236 CB ILE A 45 10.422 0.467 14.591 1.00 14.45 C ATOM 237 CG1 ILE A 45 9.707 1.738 15.050 1.00 16.34 C ATOM 238 CG2 ILE A 45 11.457 0.049 15.632 1.00 16.05 C ATOM 239 CD1 ILE A 45 8.892 1.565 16.321 1.00 19.08 C ATOM 240 N SER A 46 13.058 -0.507 12.454 1.00 13.77 N ATOM 241 CA SER A 46 13.776 -1.656 11.909 1.00 13.62 C ATOM 242 C SER A 46 13.065 -2.230 10.692 1.00 13.79 C ATOM 243 O SER A 46 13.002 -3.446 10.522 1.00 15.63 O ATOM 244 CB SER A 46 13.963 -2.752 12.961 1.00 13.87 C ATOM 245 OG SER A 46 14.984 -2.419 13.886 1.00 17.79 O ATOM 246 N GLY A 47 12.487 -1.352 9.878 1.00 12.60 N ATOM 247 CA GLY A 47 11.915 -1.761 8.595 1.00 14.01 C ATOM 248 C GLY A 47 10.455 -2.192 8.641 1.00 12.53 C ATOM 249 O GLY A 47 9.933 -2.683 7.650 1.00 12.60 O ATOM 250 N PHE A 48 9.805 -2.038 9.793 1.00 11.97 N ATOM 251 CA PHE A 48 8.414 -2.464 9.942 1.00 11.19 C ATOM 252 C PHE A 48 7.554 -1.339 10.491 1.00 11.14 C ATOM 253 O PHE A 48 7.972 -0.614 11.399 1.00 11.90 O ATOM 254 CB PHE A 48 8.313 -3.670 10.888 1.00 12.99 C ATOM 255 CG PHE A 48 8.955 -4.913 10.354 1.00 14.56 C ATOM 256 CD1 PHE A 48 8.273 -5.747 9.484 1.00 12.44 C ATOM 257 CD2 PHE A 48 10.235 -5.267 10.747 1.00 15.44 C ATOM 258 CE1 PHE A 48 8.854 -6.916 9.008 1.00 16.14 C ATOM 259 CE2 PHE A 48 10.826 -6.427 10.271 1.00 17.60 C ATOM 260 CZ PHE A 48 10.147 -7.241 9.388 1.00 17.63 C ATOM 261 N ILE A 49 6.314 -1.276 10.008 1.00 11.16 N ATOM 262 CA ILE A 49 5.248 -0.560 10.710 1.00 11.64 C ATOM 263 C ILE A 49 4.203 -1.541 11.222 1.00 10.90 C ATOM 264 O ILE A 49 4.078 -2.658 10.714 1.00 11.36 O ATOM 265 CB ILE A 49 4.581 0.518 9.820 1.00 11.07 C ATOM 266 CG1 ILE A 49 3.927 -0.116 8.583 1.00 12.57 C ATOM 267 CG2 ILE A 49 5.607 1.557 9.410 1.00 13.60 C ATOM 268 CD1 ILE A 49 3.266 0.883 7.661 1.00 13.12 C ATOM 269 N THR A 50 3.528 -1.176 12.305 1.00 11.84 N ATOM 270 CA THR A 50 2.505 -2.061 12.846 1.00 11.88 C ATOM 271 C THR A 50 1.302 -2.088 11.913 1.00 11.44 C ATOM 272 O THR A 50 1.091 -1.170 11.128 1.00 11.17 O ATOM 273 CB THR A 50 2.044 -1.625 14.241 1.00 12.68 C ATOM 274 OG1 THR A 50 1.427 -0.335 14.160 1.00 14.41 O ATOM 275 CG2 THR A 50 3.222 -1.582 15.198 1.00 15.52 C ATOM 276 N GLY A 51 0.485 -3.126 12.026 1.00 11.93 N ATOM 277 CA GLY A 51 -0.751 -3.177 11.261 1.00 11.18 C ATOM 278 C GLY A 51 -1.643 -1.982 11.532 1.00 11.50 C ATOM 279 O GLY A 51 -2.214 -1.412 10.608 1.00 12.04 O ATOM 280 N ASP A 52 -1.757 -1.574 12.792 1.00 11.82 N ATOM 281 CA ASP A 52 -2.631 -0.444 13.087 1.00 13.01 C ATOM 282 C ASP A 52 -2.104 0.848 12.482 1.00 12.80 C ATOM 283 O ASP A 52 -2.862 1.645 11.949 1.00 12.62 O ATOM 284 CB ASP A 52 -2.872 -0.285 14.589 1.00 15.32 C ATOM 285 CG ASP A 52 -1.601 -0.021 15.359 1.00 19.51 C ATOM 286 OD1 ASP A 52 -0.853 -0.990 15.599 1.00 25.43 O ATOM 287 OD2 ASP A 52 -1.373 1.142 15.770 1.00 26.29 O ATOM 288 N GLN A 53 -0.786 0.997 12.471 1.00 12.70 N ATOM 289 CA GLN A 53 -0.169 2.150 11.852 1.00 12.56 C ATOM 290 C GLN A 53 -0.431 2.183 10.353 1.00 10.83 C ATOM 291 O GLN A 53 -0.757 3.226 9.790 1.00 12.27 O ATOM 292 CB GLN A 53 1.330 2.093 12.112 1.00 14.64 C ATOM 293 CG GLN A 53 2.124 3.291 11.691 1.00 22.19 C ATOM 294 CD GLN A 53 3.568 3.131 12.100 1.00 23.57 C ATOM 295 OE1 GLN A 53 3.932 2.141 12.754 1.00 23.07 O ATOM 296 NE2 GLN A 53 4.392 4.118 11.770 1.00 27.04 N ATOM 297 N ALA A 54 -0.220 1.051 9.698 1.00 10.11 N ATOM 298 CA ALA A 54 -0.466 0.956 8.269 1.00 8.81 C ATOM 299 C ALA A 54 -1.920 1.274 7.946 1.00 9.54 C ATOM 300 O ALA A 54 -2.209 2.085 7.066 1.00 9.83 O ATOM 301 CB ALA A 54 -0.105 -0.436 7.773 1.00 10.84 C ATOM 302 N ARG A 55 -2.839 0.629 8.659 1.00 9.04 N ATOM 303 CA ARG A 55 -4.249 0.791 8.348 1.00 9.46 C ATOM 304 C ARG A 55 -4.721 2.217 8.619 1.00 10.49 C ATOM 305 O ARG A 55 -5.495 2.780 7.844 1.00 10.53 O ATOM 306 CB ARG A 55 -5.092 -0.236 9.103 1.00 10.39 C ATOM 307 CG ARG A 55 -4.875 -1.672 8.603 1.00 10.90 C ATOM 308 CD ARG A 55 -5.813 -2.670 9.293 1.00 11.15 C ATOM 309 NE ARG A 55 -5.458 -2.876 10.699 1.00 11.11 N ATOM 310 CZ ARG A 55 -4.553 -3.758 11.125 1.00 11.71 C ATOM 311 NH1 ARG A 55 -3.924 -4.540 10.261 1.00 11.53 N ATOM 312 NH2 ARG A 55 -4.305 -3.884 12.422 1.00 11.49 N ATOM 313 N ASN A 56 -4.164 2.838 9.652 1.00 12.19 N ATOM 314 CA ASN A 56 -4.480 4.233 9.923 1.00 14.15 C ATOM 315 C ASN A 56 -4.013 5.169 8.817 1.00 11.78 C ATOM 316 O ASN A 56 -4.745 6.076 8.396 1.00 12.48 O ATOM 317 CB ASN A 56 -3.916 4.662 11.276 1.00 15.34 C ATOM 318 CG ASN A 56 -4.976 4.722 12.344 1.00 25.36 C ATOM 319 OD1 ASN A 56 -5.439 3.687 12.827 1.00 32.96 O ATOM 320 ND2 ASN A 56 -5.502 5.918 12.575 1.00 34.59 N ATOM 321 N PHE A 57 -2.835 4.885 8.274 1.00 10.30 N ATOM 322 CA PHE A 57 -2.354 5.654 7.143 1.00 9.47 C ATOM 323 C PHE A 57 -3.237 5.435 5.913 1.00 10.17 C ATOM 324 O PHE A 57 -3.626 6.379 5.232 1.00 10.48 O ATOM 325 CB PHE A 57 -0.900 5.308 6.834 1.00 11.85 C ATOM 326 CG PHE A 57 -0.350 6.037 5.646 1.00 11.71 C ATOM 327 CD1 PHE A 57 -0.125 7.404 5.697 1.00 13.90 C ATOM 328 CD2 PHE A 57 -0.047 5.354 4.483 1.00 11.62 C ATOM 329 CE1 PHE A 57 0.374 8.081 4.593 1.00 15.97 C ATOM 330 CE2 PHE A 57 0.428 6.019 3.371 1.00 12.75 C ATOM 331 CZ PHE A 57 0.636 7.379 3.424 1.00 14.75 C ATOM 332 N PHE A 58 -3.558 4.180 5.623 1.00 8.97 N ATOM 333 CA PHE A 58 -4.372 3.875 4.462 1.00 10.29 C ATOM 334 C PHE A 58 -5.711 4.601 4.479 1.00 9.35 C ATOM 335 O PHE A 58 -6.265 4.922 3.432 1.00 9.77 O ATOM 336 CB PHE A 58 -4.548 2.366 4.310 1.00 9.95 C ATOM 337 CG PHE A 58 -3.251 1.626 4.062 1.00 11.83 C ATOM 338 CD1 PHE A 58 -2.149 2.288 3.532 1.00 14.44 C ATOM 339 CD2 PHE A 58 -3.112 0.295 4.429 1.00 16.64 C ATOM 340 CE1 PHE A 58 -0.948 1.626 3.306 1.00 15.47 C ATOM 341 CE2 PHE A 58 -1.900 -0.380 4.206 1.00 13.36 C ATOM 342 CZ PHE A 58 -0.811 0.311 3.702 1.00 14.81 C ATOM 343 N PHE A 59 -6.252 4.806 5.678 1.00 9.78 N ATOM 344 CA PHE A 59 -7.579 5.411 5.839 1.00 12.60 C ATOM 345 C PHE A 59 -7.581 6.845 5.277 1.00 13.16 C ATOM 346 O PHE A 59 -8.629 7.399 4.919 1.00 19.03 O ATOM 347 CB PHE A 59 -7.933 5.405 7.334 1.00 14.74 C ATOM 348 CG PHE A 59 -9.362 5.042 7.654 1.00 18.52 C ATOM 349 CD1 PHE A 59 -10.260 4.651 6.672 1.00 17.39 C ATOM 350 CD2 PHE A 59 -9.831 5.211 8.952 1.00 17.52 C ATOM 351 CE1 PHE A 59 -11.606 4.456 6.976 1.00 15.61 C ATOM 352 CE2 PHE A 59 -11.189 5.072 9.255 1.00 18.80 C ATOM 353 CZ PHE A 59 -12.072 4.671 8.267 1.00 17.80 C ATOM 354 N GLN A 60 -6.396 7.415 5.122 1.00 10.64 N ATOM 355 CA GLN A 60 -6.270 8.759 4.563 1.00 12.40 C ATOM 356 C GLN A 60 -6.450 8.801 3.043 1.00 10.87 C ATOM 357 O GLN A 60 -6.425 9.876 2.429 1.00 11.67 O ATOM 358 CB GLN A 60 -4.928 9.377 4.964 1.00 13.91 C ATOM 359 CG GLN A 60 -4.796 9.584 6.456 1.00 17.23 C ATOM 360 CD GLN A 60 -3.362 9.848 6.916 1.00 25.27 C ATOM 361 OE1 GLN A 60 -3.020 9.590 8.069 1.00 29.70 O ATOM 362 NE2 GLN A 60 -2.533 10.389 6.028 1.00 22.35 N ATOM 363 N SER A 61 -6.668 7.629 2.439 1.00 10.92 N ATOM 364 CA SER A 61 -6.885 7.562 1.001 1.00 9.93 C ATOM 365 C SER A 61 -8.294 7.995 0.607 1.00 9.89 C ATOM 366 O SER A 61 -8.535 8.324 -0.552 1.00 13.08 O ATOM 367 CB SER A 61 -6.621 6.155 0.468 1.00 11.19 C ATOM 368 OG SER A 61 -7.574 5.254 0.997 1.00 9.72 O ATOM 369 N GLY A 62 -9.240 7.890 1.536 1.00 9.59 N ATOM 370 CA GLY A 62 -10.636 8.134 1.212 1.00 9.31 C ATOM 371 C GLY A 62 -11.430 6.881 0.873 1.00 9.43 C ATOM 372 O GLY A 62 -12.645 6.951 0.716 1.00 10.48 O ATOM 373 N LEU A 63 -10.747 5.751 0.685 1.00 10.35 N ATOM 374 CA LEU A 63 -11.427 4.530 0.262 1.00 12.47 C ATOM 375 C LEU A 63 -12.248 3.993 1.421 1.00 12.29 C ATOM 376 O LEU A 63 -11.914 4.229 2.579 1.00 12.46 O ATOM 377 CB LEU A 63 -10.422 3.460 -0.192 1.00 11.23 C ATOM 378 CG LEU A 63 -9.766 3.707 -1.547 1.00 12.07 C ATOM 379 CD1 LEU A 63 -8.663 2.692 -1.805 1.00 11.25 C ATOM 380 CD2 LEU A 63 -10.791 3.672 -2.659 1.00 13.80 C ATOM 381 N PRO A 64 -13.325 3.260 1.108 1.00 15.81 N ATOM 382 CA PRO A 64 -14.146 2.644 2.134 1.00 17.62 C ATOM 383 C PRO A 64 -13.322 1.741 3.047 1.00 16.41 C ATOM 384 O PRO A 64 -12.451 1.003 2.573 1.00 16.04 O ATOM 385 CB PRO A 64 -15.165 1.829 1.327 1.00 17.36 C ATOM 386 CG PRO A 64 -15.209 2.463 -0.010 1.00 18.02 C ATOM 387 CD PRO A 64 -13.819 2.989 -0.251 1.00 16.64 C ATOM 388 N GLN A 65 -13.690 1.693 4.322 1.00 19.51 N ATOM 389 CA GLN A 65 -13.028 0.814 5.277 1.00 19.06 C ATOM 390 C GLN A 65 -13.010 -0.665 4.838 1.00 17.89 C ATOM 391 O GLN A 65 -11.963 -1.317 4.936 1.00 18.99 O ATOM 392 CB GLN A 65 -13.620 0.959 6.685 1.00 22.70 C ATOM 393 CG GLN A 65 -12.665 0.546 7.805 1.00 27.70 C ATOM 394 CD GLN A 65 -13.281 -0.451 8.766 1.00 32.87 C ATOM 395 OE1 GLN A 65 -13.936 -1.407 8.346 1.00 30.33 O ATOM 396 NE2 GLN A 65 -13.163 -0.173 10.065 1.00 30.97 N ATOM 397 N PRO A 66 -14.136 -1.173 4.283 1.00 18.32 N ATOM 398 CA PRO A 66 -14.152 -2.586 3.901 1.00 17.70 C ATOM 399 C PRO A 66 -13.151 -2.851 2.795 1.00 14.86 C ATOM 400 O PRO A 66 -12.523 -3.905 2.755 1.00 16.63 O ATOM 401 CB PRO A 66 -15.575 -2.806 3.366 1.00 21.29 C ATOM 402 CG PRO A 66 -16.387 -1.729 3.965 1.00 18.91 C ATOM 403 CD PRO A 66 -15.464 -0.547 4.137 1.00 19.09 C ATOM 404 N VAL A 67 -13.041 -1.898 1.880 1.00 14.09 N ATOM 405 CA VAL A 67 -12.081 -1.978 0.795 1.00 12.68 C ATOM 406 C VAL A 67 -10.652 -2.000 1.337 1.00 10.92 C ATOM 407 O VAL A 67 -9.837 -2.827 0.916 1.00 10.14 O ATOM 408 CB VAL A 67 -12.283 -0.820 -0.212 1.00 13.17 C ATOM 409 CG1 VAL A 67 -11.150 -0.770 -1.220 1.00 14.75 C ATOM 410 CG2 VAL A 67 -13.637 -0.952 -0.904 1.00 16.85 C ATOM 411 N LEU A 68 -10.343 -1.086 2.254 1.00 10.25 N ATOM 412 CA LEU A 68 -9.016 -1.045 2.846 1.00 9.38 C ATOM 413 C LEU A 68 -8.656 -2.287 3.657 1.00 9.82 C ATOM 414 O LEU A 68 -7.486 -2.650 3.758 1.00 10.20 O ATOM 415 CB LEU A 68 -8.818 0.229 3.667 1.00 10.88 C ATOM 416 CG LEU A 68 -8.861 1.494 2.812 1.00 10.54 C ATOM 417 CD1 LEU A 68 -8.919 2.699 3.729 1.00 11.16 C ATOM 418 CD2 LEU A 68 -7.660 1.557 1.890 1.00 9.52 C ATOM 419 N ALA A 69 -9.656 -2.893 4.295 1.00 10.86 N ATOM 420 CA ALA A 69 -9.446 -4.145 5.006 1.00 10.24 C ATOM 421 C ALA A 69 -9.006 -5.246 4.050 1.00 9.50 C ATOM 422 O ALA A 69 -8.079 -6.003 4.348 1.00 9.93 O ATOM 423 CB ALA A 69 -10.724 -4.550 5.739 1.00 11.02 C ATOM 424 N GLN A 70 -9.659 -5.317 2.897 1.00 9.26 N ATOM 425 CA GLN A 70 -9.271 -6.278 1.877 1.00 9.30 C ATOM 426 C GLN A 70 -7.858 -5.987 1.368 1.00 8.55 C ATOM 427 O GLN A 70 -7.065 -6.895 1.139 1.00 9.52 O ATOM 428 CB GLN A 70 -10.260 -6.255 0.724 1.00 9.86 C ATOM 429 CG GLN A 70 -9.937 -7.254 -0.372 1.00 10.61 C ATOM 430 CD GLN A 70 -11.017 -7.332 -1.418 1.00 13.30 C ATOM 431 OE1 GLN A 70 -12.055 -6.673 -1.303 1.00 16.59 O ATOM 432 NE2 GLN A 70 -10.768 -8.110 -2.473 1.00 15.96 N ATOM 433 N ILE A 71 -7.547 -4.708 1.173 1.00 8.20 N ATOM 434 CA ILE A 71 -6.212 -4.335 0.720 1.00 8.29 C ATOM 435 C ILE A 71 -5.150 -4.721 1.743 1.00 8.73 C ATOM 436 O ILE A 71 -4.108 -5.275 1.380 1.00 9.05 O ATOM 437 CB ILE A 71 -6.124 -2.844 0.347 1.00 8.11 C ATOM 438 CG1 ILE A 71 -6.921 -2.595 -0.934 1.00 7.89 C ATOM 439 CG2 ILE A 71 -4.674 -2.405 0.198 1.00 10.36 C ATOM 440 CD1 ILE A 71 -7.056 -1.154 -1.330 1.00 9.92 C ATOM 441 N TRP A 72 -5.425 -4.469 3.021 1.00 8.93 N ATOM 442 CA TRP A 72 -4.503 -4.890 4.061 1.00 8.48 C ATOM 443 C TRP A 72 -4.217 -6.394 3.944 1.00 9.13 C ATOM 444 O TRP A 72 -3.067 -6.829 3.996 1.00 10.29 O ATOM 445 CB TRP A 72 -5.050 -4.555 5.452 1.00 9.09 C ATOM 446 CG TRP A 72 -4.319 -5.293 6.512 1.00 9.04 C ATOM 447 CD1 TRP A 72 -4.675 -6.499 7.062 1.00 10.26 C ATOM 448 CD2 TRP A 72 -2.995 -5.017 6.984 1.00 9.09 C ATOM 449 NE1 TRP A 72 -3.680 -6.948 7.892 1.00 12.00 N ATOM 450 CE2 TRP A 72 -2.616 -6.087 7.820 1.00 9.69 C ATOM 451 CE3 TRP A 72 -2.091 -3.961 6.783 1.00 10.57 C ATOM 452 CZ2 TRP A 72 -1.375 -6.135 8.456 1.00 12.46 C ATOM 453 CZ3 TRP A 72 -0.849 -4.026 7.392 1.00 12.93 C ATOM 454 CH2 TRP A 72 -0.505 -5.106 8.225 1.00 13.70 C ATOM 455 N ALA A 73 -5.268 -7.193 3.808 1.00 10.25 N ATOM 456 CA ALA A 73 -5.103 -8.648 3.836 1.00 11.97 C ATOM 457 C ALA A 73 -4.359 -9.144 2.594 1.00 9.77 C ATOM 458 O ALA A 73 -3.597 -10.112 2.649 1.00 12.14 O ATOM 459 CB ALA A 73 -6.453 -9.315 3.939 1.00 14.11 C ATOM 460 N LEU A 74 -4.591 -8.481 1.466 1.00 8.83 N ATOM 461 CA LEU A 74 -3.856 -8.811 0.247 1.00 8.41 C ATOM 462 C LEU A 74 -2.370 -8.502 0.415 1.00 8.90 C ATOM 463 O LEU A 74 -1.504 -9.270 -0.020 1.00 9.54 O ATOM 464 CB LEU A 74 -4.423 -8.028 -0.936 1.00 9.47 C ATOM 465 CG LEU A 74 -5.713 -8.570 -1.553 1.00 7.96 C ATOM 466 CD1 LEU A 74 -6.363 -7.507 -2.431 1.00 10.84 C ATOM 467 CD2 LEU A 74 -5.366 -9.805 -2.382 1.00 7.98 C ATOM 468 N ALA A 75 -2.084 -7.346 1.011 1.00 9.45 N ATOM 469 CA ALA A 75 -0.717 -6.827 1.056 1.00 9.66 C ATOM 470 C ALA A 75 0.136 -7.459 2.150 1.00 10.66 C ATOM 471 O ALA A 75 1.361 -7.492 2.039 1.00 11.82 O ATOM 472 CB ALA A 75 -0.730 -5.313 1.212 1.00 10.02 C ATOM 473 N ASP A 76 -0.500 -7.888 3.235 1.00 9.59 N ATOM 474 CA ASP A 76 0.231 -8.533 4.322 1.00 10.87 C ATOM 475 C ASP A 76 0.562 -9.967 3.925 1.00 12.00 C ATOM 476 O ASP A 76 -0.064 -10.931 4.393 1.00 12.02 O ATOM 477 CB ASP A 76 -0.575 -8.499 5.621 1.00 10.66 C ATOM 478 CG ASP A 76 0.184 -9.111 6.797 1.00 11.81 C ATOM 479 OD1 ASP A 76 1.422 -9.264 6.696 1.00 11.15 O ATOM 480 OD2 ASP A 76 -0.462 -9.463 7.809 1.00 11.88 O HETATM 481 N MSE A 77 1.522 -10.097 3.012 1.00 12.43 N HETATM 482 CA MSE A 77 1.753 -11.344 2.298 1.00 14.73 C HETATM 483 C MSE A 77 2.076 -12.512 3.216 1.00 14.09 C HETATM 484 O MSE A 77 1.773 -13.656 2.889 1.00 16.86 O HETATM 485 CB MSE A 77 2.905 -11.184 1.318 1.00 18.02 C HETATM 486 CG MSE A 77 2.586 -10.329 0.132 1.00 20.03 C HETATM 487 SE MSE A 77 4.028 -10.499 -1.138 1.00 28.30 HETATM 488 CE MSE A 77 5.404 -9.559 -0.146 1.00 24.48 C ATOM 489 N ASN A 78 2.808 -12.241 4.290 1.00 13.01 N ATOM 490 CA ASN A 78 3.189 -13.316 5.213 1.00 14.11 C ATOM 491 C ASN A 78 2.254 -13.449 6.411 1.00 14.20 C ATOM 492 O ASN A 78 2.495 -14.261 7.308 1.00 16.89 O ATOM 493 CB ASN A 78 4.645 -13.165 5.666 1.00 14.28 C ATOM 494 CG ASN A 78 4.839 -12.038 6.668 1.00 13.76 C ATOM 495 OD1 ASN A 78 4.028 -11.109 6.759 1.00 13.80 O ATOM 496 ND2 ASN A 78 5.974 -12.061 7.353 1.00 18.08 N ATOM 497 N ASN A 79 1.162 -12.688 6.394 1.00 15.21 N ATOM 498 CA ASN A 79 0.075 -12.861 7.356 1.00 14.95 C ATOM 499 C ASN A 79 0.522 -12.678 8.801 1.00 15.94 C ATOM 500 O ASN A 79 -0.107 -13.202 9.727 1.00 18.34 O ATOM 501 CB ASN A 79 -0.611 -14.224 7.174 1.00 14.75 C ATOM 502 CG ASN A 79 -1.125 -14.423 5.771 1.00 15.33 C ATOM 503 OD1 ASN A 79 -1.801 -13.557 5.214 1.00 18.46 O ATOM 504 ND2 ASN A 79 -0.758 -15.548 5.166 1.00 18.30 N ATOM 505 N ASP A 80 1.559 -11.870 9.003 1.00 15.65 N ATOM 506 CA ASP A 80 2.090 -11.661 10.345 1.00 16.20 C ATOM 507 C ASP A 80 1.553 -10.441 11.075 1.00 14.67 C ATOM 508 O ASP A 80 1.896 -10.214 12.230 1.00 17.17 O ATOM 509 CB ASP A 80 3.622 -11.688 10.363 1.00 16.10 C ATOM 510 CG ASP A 80 4.250 -10.447 9.748 1.00 15.86 C ATOM 511 OD1 ASP A 80 3.509 -9.598 9.204 1.00 13.56 O ATOM 512 OD2 ASP A 80 5.496 -10.341 9.787 1.00 17.29 O ATOM 513 N GLY A 81 0.668 -9.686 10.425 1.00 14.82 N ATOM 514 CA GLY A 81 -0.021 -8.586 11.090 1.00 14.37 C ATOM 515 C GLY A 81 0.768 -7.286 11.149 1.00 13.43 C ATOM 516 O GLY A 81 0.297 -6.294 11.711 1.00 13.99 O ATOM 517 N ARG A 82 1.987 -7.304 10.617 1.00 12.05 N ATOM 518 CA ARG A 82 2.788 -6.087 10.498 1.00 13.19 C ATOM 519 C ARG A 82 3.248 -5.956 9.046 1.00 12.43 C ATOM 520 O ARG A 82 3.035 -6.867 8.247 1.00 12.07 O ATOM 521 CB ARG A 82 4.003 -6.143 11.431 1.00 13.82 C ATOM 522 CG ARG A 82 4.908 -7.313 11.140 1.00 15.02 C ATOM 523 CD ARG A 82 6.181 -7.316 11.976 1.00 15.83 C ATOM 524 NE ARG A 82 6.986 -8.490 11.641 1.00 17.72 N ATOM 525 CZ ARG A 82 8.236 -8.696 12.035 1.00 19.68 C ATOM 526 NH1 ARG A 82 8.811 -7.865 12.892 1.00 17.65 N ATOM 527 NH2 ARG A 82 8.881 -9.779 11.625 1.00 22.14 N HETATM 528 N MSE A 83 3.893 -4.839 8.710 1.00 11.69 N HETATM 529 CA MSE A 83 4.125 -4.514 7.310 1.00 12.36 C HETATM 530 C MSE A 83 5.539 -3.992 7.064 1.00 10.22 C HETATM 531 O MSE A 83 6.010 -3.093 7.761 1.00 11.78 O HETATM 532 CB MSE A 83 3.087 -3.490 6.860 1.00 13.13 C HETATM 533 CG MSE A 83 3.243 -3.015 5.434 1.00 12.51 C HETATM 534 SE MSE A 83 1.561 -2.284 4.788 1.00 18.91 HETATM 535 CE MSE A 83 0.695 -3.919 4.222 1.00 16.29 C ATOM 536 N ASP A 84 6.229 -4.607 6.104 1.00 10.37 N ATOM 537 CA ASP A 84 7.533 -4.124 5.682 1.00 10.24 C ATOM 538 C ASP A 84 7.425 -3.340 4.379 1.00 10.13 C ATOM 539 O ASP A 84 6.329 -3.034 3.905 1.00 9.84 O ATOM 540 CB ASP A 84 8.540 -5.270 5.561 1.00 13.50 C ATOM 541 CG ASP A 84 8.182 -6.265 4.473 1.00 12.21 C ATOM 542 OD1 ASP A 84 7.297 -5.981 3.639 1.00 12.74 O ATOM 543 OD2 ASP A 84 8.835 -7.329 4.415 1.00 17.16 O ATOM 544 N GLN A 85 8.567 -2.967 3.824 1.00 9.85 N ATOM 545 CA GLN A 85 8.569 -2.046 2.697 1.00 10.55 C ATOM 546 C GLN A 85 7.928 -2.638 1.443 1.00 10.40 C ATOM 547 O GLN A 85 7.206 -1.946 0.726 1.00 10.83 O ATOM 548 CB GLN A 85 9.995 -1.603 2.406 1.00 12.16 C ATOM 549 CG GLN A 85 10.147 -0.575 1.314 1.00 10.72 C ATOM 550 CD GLN A 85 11.595 -0.397 0.936 1.00 11.45 C ATOM 551 OE1 GLN A 85 12.205 -1.281 0.331 1.00 12.50 O ATOM 552 NE2 GLN A 85 12.180 0.706 1.372 1.00 13.91 N ATOM 553 N VAL A 86 8.198 -3.916 1.190 0.50 9.53 N ATOM 554 CA VAL A 86 7.641 -4.614 0.031 0.50 10.38 C ATOM 555 C VAL A 86 6.120 -4.681 0.135 0.50 9.97 C ATOM 556 O VAL A 86 5.408 -4.302 -0.791 0.50 10.49 O ATOM 557 CB VAL A 86 8.214 -6.048 -0.089 0.50 11.33 C ATOM 558 CG1 VAL A 86 7.483 -6.831 -1.169 0.50 12.38 C ATOM 559 CG2 VAL A 86 9.713 -6.004 -0.370 0.50 16.44 C ATOM 560 N GLU A 87 5.631 -5.090 1.302 1.00 9.44 N ATOM 561 CA GLU A 87 4.191 -5.202 1.545 1.00 8.56 C ATOM 562 C GLU A 87 3.518 -3.838 1.435 1.00 8.88 C ATOM 563 O GLU A 87 2.428 -3.701 0.880 1.00 8.68 O ATOM 564 CB GLU A 87 3.929 -5.830 2.913 1.00 9.20 C ATOM 565 CG GLU A 87 4.368 -7.280 3.009 1.00 9.57 C ATOM 566 CD GLU A 87 4.177 -7.848 4.403 1.00 9.83 C ATOM 567 OE1 GLU A 87 4.075 -7.040 5.353 1.00 12.00 O ATOM 568 OE2 GLU A 87 4.125 -9.096 4.551 1.00 11.89 O ATOM 569 N PHE A 88 4.191 -2.813 1.937 1.00 8.47 N ATOM 570 CA PHE A 88 3.654 -1.466 1.850 1.00 8.91 C ATOM 571 C PHE A 88 3.486 -1.010 0.392 1.00 8.47 C ATOM 572 O PHE A 88 2.471 -0.411 0.028 1.00 8.61 O ATOM 573 CB PHE A 88 4.567 -0.508 2.611 1.00 8.97 C ATOM 574 CG PHE A 88 4.054 0.906 2.677 1.00 8.32 C ATOM 575 CD1 PHE A 88 3.110 1.264 3.627 1.00 11.29 C ATOM 576 CD2 PHE A 88 4.498 1.871 1.777 1.00 10.06 C ATOM 577 CE1 PHE A 88 2.667 2.565 3.723 1.00 11.15 C ATOM 578 CE2 PHE A 88 4.047 3.187 1.868 1.00 11.14 C ATOM 579 CZ PHE A 88 3.125 3.521 2.835 1.00 10.53 C ATOM 580 N SER A 89 4.463 -1.341 -0.447 1.00 9.56 N ATOM 581 CA SER A 89 4.410 -0.984 -1.858 1.00 9.36 C ATOM 582 C SER A 89 3.203 -1.646 -2.518 1.00 8.61 C ATOM 583 O SER A 89 2.491 -1.034 -3.304 1.00 9.01 O ATOM 584 CB SER A 89 5.708 -1.420 -2.553 1.00 9.74 C ATOM 585 OG SER A 89 5.628 -1.231 -3.958 1.00 10.87 O ATOM 586 N ILE A 90 3.018 -2.928 -2.231 1.00 9.48 N ATOM 587 CA ILE A 90 1.861 -3.647 -2.724 1.00 9.28 C ATOM 588 C ILE A 90 0.539 -2.977 -2.322 1.00 8.24 C ATOM 589 O ILE A 90 -0.338 -2.759 -3.168 1.00 8.99 O ATOM 590 CB ILE A 90 1.903 -5.114 -2.267 1.00 8.58 C ATOM 591 CG1 ILE A 90 3.072 -5.834 -2.953 1.00 13.00 C ATOM 592 CG2 ILE A 90 0.589 -5.829 -2.565 1.00 8.99 C ATOM 593 CD1 ILE A 90 3.437 -7.176 -2.357 1.00 12.61 C ATOM 594 N ALA A 91 0.423 -2.600 -1.049 1.00 7.82 N ATOM 595 CA ALA A 91 -0.773 -1.914 -0.576 1.00 7.83 C ATOM 596 C ALA A 91 -0.988 -0.597 -1.314 1.00 7.54 C ATOM 597 O ALA A 91 -2.103 -0.277 -1.739 1.00 8.98 O ATOM 598 CB ALA A 91 -0.671 -1.644 0.904 1.00 8.36 C HETATM 599 N MSE A 92 0.098 0.147 -1.523 1.00 8.95 N HETATM 600 CA MSE A 92 -0.015 1.437 -2.189 1.00 9.51 C HETATM 601 C MSE A 92 -0.468 1.268 -3.635 1.00 9.34 C HETATM 602 O MSE A 92 -1.293 2.044 -4.129 1.00 9.44 O HETATM 603 CB MSE A 92 1.303 2.201 -2.124 1.00 11.06 C HETATM 604 CG MSE A 92 1.707 2.625 -0.723 1.00 11.52 C HETATM 605 SE MSE A 92 0.457 3.872 0.093 1.00 18.26 HETATM 606 CE MSE A 92 1.013 5.492 -0.799 1.00 21.01 C ATOM 607 N LYS A 93 0.025 0.227 -4.298 1.00 8.82 N ATOM 608 CA LYS A 93 -0.394 -0.036 -5.666 1.00 9.19 C ATOM 609 C LYS A 93 -1.885 -0.378 -5.723 1.00 7.78 C ATOM 610 O LYS A 93 -2.620 0.113 -6.574 1.00 9.43 O ATOM 611 CB LYS A 93 0.420 -1.186 -6.249 1.00 10.89 C ATOM 612 CG LYS A 93 0.057 -1.539 -7.679 1.00 14.55 C ATOM 613 CD LYS A 93 0.493 -0.464 -8.649 1.00 18.39 C ATOM 614 CE LYS A 93 -0.042 -0.743 -10.038 1.00 24.76 C ATOM 615 NZ LYS A 93 0.958 -0.428 -11.088 1.00 21.67 N ATOM 616 N LEU A 94 -2.335 -1.216 -4.793 1.00 8.19 N ATOM 617 CA LEU A 94 -3.741 -1.612 -4.750 1.00 8.42 C ATOM 618 C LEU A 94 -4.642 -0.414 -4.454 1.00 6.96 C ATOM 619 O LEU A 94 -5.729 -0.282 -5.028 1.00 8.78 O ATOM 620 CB LEU A 94 -3.963 -2.727 -3.724 1.00 9.42 C ATOM 621 CG LEU A 94 -3.312 -4.069 -4.064 1.00 9.12 C ATOM 622 CD1 LEU A 94 -3.334 -4.981 -2.857 1.00 9.50 C ATOM 623 CD2 LEU A 94 -3.997 -4.727 -5.247 1.00 10.67 C ATOM 624 N ILE A 95 -4.194 0.467 -3.563 1.00 8.21 N ATOM 625 CA ILE A 95 -4.968 1.666 -3.270 1.00 8.58 C ATOM 626 C ILE A 95 -5.135 2.548 -4.507 1.00 8.84 C ATOM 627 O ILE A 95 -6.239 2.991 -4.822 1.00 9.55 O ATOM 628 CB ILE A 95 -4.357 2.461 -2.111 1.00 8.50 C ATOM 629 CG1 ILE A 95 -4.548 1.704 -0.793 1.00 8.98 C ATOM 630 CG2 ILE A 95 -4.927 3.878 -2.058 1.00 10.35 C ATOM 631 CD1 ILE A 95 -3.752 2.282 0.372 1.00 10.18 C ATOM 632 N LYS A 96 -4.051 2.738 -5.250 1.00 9.18 N ATOM 633 CA LYS A 96 -4.121 3.536 -6.472 1.00 11.24 C ATOM 634 C LYS A 96 -5.065 2.912 -7.488 1.00 11.17 C ATOM 635 O LYS A 96 -5.904 3.595 -8.082 1.00 11.63 O ATOM 636 CB LYS A 96 -2.736 3.750 -7.083 1.00 12.89 C ATOM 637 CG LYS A 96 -2.768 4.624 -8.330 1.00 16.32 C ATOM 638 CD LYS A 96 -1.389 5.140 -8.695 1.00 21.19 C ATOM 639 CE LYS A 96 -0.612 4.118 -9.508 1.00 26.52 C ATOM 640 NZ LYS A 96 0.483 4.756 -10.305 1.00 27.57 N ATOM 641 N LEU A 97 -4.939 1.606 -7.684 1.00 11.25 N ATOM 642 CA LEU A 97 -5.836 0.915 -8.603 1.00 10.43 C ATOM 643 C LEU A 97 -7.300 1.079 -8.198 1.00 10.31 C ATOM 644 O LEU A 97 -8.157 1.367 -9.036 1.00 11.23 O ATOM 645 CB LEU A 97 -5.481 -0.568 -8.694 1.00 11.78 C ATOM 646 CG LEU A 97 -4.190 -0.919 -9.433 1.00 12.77 C ATOM 647 CD1 LEU A 97 -3.893 -2.399 -9.221 1.00 14.20 C ATOM 648 CD2 LEU A 97 -4.328 -0.588 -10.934 1.00 15.57 C ATOM 649 N LYS A 98 -7.587 0.916 -6.911 1.00 10.15 N ATOM 650 CA LYS A 98 -8.969 1.052 -6.454 1.00 10.60 C ATOM 651 C LYS A 98 -9.482 2.488 -6.641 1.00 11.74 C ATOM 652 O LYS A 98 -10.626 2.700 -7.041 1.00 12.97 O ATOM 653 CB LYS A 98 -9.102 0.615 -4.991 1.00 12.17 C ATOM 654 CG LYS A 98 -10.541 0.456 -4.499 1.00 20.65 C ATOM 655 CD LYS A 98 -11.377 -0.420 -5.423 1.00 20.33 C ATOM 656 CE LYS A 98 -12.564 -1.044 -4.703 1.00 27.64 C ATOM 657 NZ LYS A 98 -13.756 -1.158 -5.587 1.00 30.37 N ATOM 658 N LEU A 99 -8.647 3.475 -6.334 1.00 11.20 N ATOM 659 CA LEU A 99 -9.026 4.866 -6.577 1.00 12.80 C ATOM 660 C LEU A 99 -9.327 5.151 -8.053 1.00 13.57 C ATOM 661 O LEU A 99 -10.123 6.034 -8.381 1.00 15.49 O ATOM 662 CB LEU A 99 -7.948 5.813 -6.061 1.00 13.56 C ATOM 663 CG LEU A 99 -7.839 5.957 -4.541 1.00 13.56 C ATOM 664 CD1 LEU A 99 -6.553 6.681 -4.179 1.00 16.11 C ATOM 665 CD2 LEU A 99 -9.061 6.698 -3.992 1.00 14.02 C ATOM 666 N GLN A 100 -8.620 4.463 -8.938 1.00 12.16 N ATOM 667 CA GLN A 100 -8.827 4.600 -10.372 1.00 12.47 C ATOM 668 C GLN A 100 -10.057 3.832 -10.851 1.00 12.59 C ATOM 669 O GLN A 100 -10.406 3.891 -12.022 1.00 14.34 O ATOM 670 CB GLN A 100 -7.583 4.140 -11.138 1.00 12.02 C ATOM 671 CG GLN A 100 -6.404 5.104 -11.022 1.00 11.55 C ATOM 672 CD GLN A 100 -5.158 4.597 -11.731 1.00 16.38 C ATOM 673 OE1 GLN A 100 -4.935 3.390 -11.836 1.00 21.12 O ATOM 674 NE2 GLN A 100 -4.290 5.518 -12.119 1.00 21.94 N ATOM 675 N GLY A 101 -10.658 3.048 -9.956 1.00 13.94 N ATOM 676 CA GLY A 101 -11.902 2.339 -10.271 1.00 14.49 C ATOM 677 C GLY A 101 -11.753 0.888 -10.697 1.00 12.76 C ATOM 678 O GLY A 101 -12.726 0.255 -11.109 1.00 14.69 O ATOM 679 N TYR A 102 -10.547 0.339 -10.575 1.00 13.43 N ATOM 680 CA TYR A 102 -10.366 -1.097 -10.766 1.00 13.60 C ATOM 681 C TYR A 102 -10.988 -1.886 -9.625 1.00 14.35 C ATOM 682 O TYR A 102 -11.067 -1.414 -8.495 1.00 15.83 O ATOM 683 CB TYR A 102 -8.889 -1.451 -10.889 1.00 13.70 C ATOM 684 CG TYR A 102 -8.244 -0.894 -12.133 1.00 14.39 C ATOM 685 CD1 TYR A 102 -7.670 0.372 -12.134 1.00 14.48 C ATOM 686 CD2 TYR A 102 -8.246 -1.618 -13.320 1.00 14.95 C ATOM 687 CE1 TYR A 102 -7.099 0.898 -13.287 1.00 14.61 C ATOM 688 CE2 TYR A 102 -7.702 -1.091 -14.484 1.00 16.60 C ATOM 689 CZ TYR A 102 -7.115 0.153 -14.455 1.00 14.07 C ATOM 690 OH TYR A 102 -6.569 0.667 -15.603 1.00 18.22 O ATOM 691 N GLN A 103 -11.423 -3.103 -9.922 1.00 14.02 N ATOM 692 CA GLN A 103 -11.831 -4.021 -8.865 1.00 15.20 C ATOM 693 C GLN A 103 -10.604 -4.701 -8.267 1.00 12.67 C ATOM 694 O GLN A 103 -9.651 -5.020 -8.984 1.00 16.53 O ATOM 695 CB GLN A 103 -12.794 -5.068 -9.421 1.00 17.39 C ATOM 696 CG GLN A 103 -14.110 -4.497 -9.942 1.00 24.53 C ATOM 697 CD GLN A 103 -14.828 -3.633 -8.919 1.00 32.82 C ATOM 698 OE1 GLN A 103 -15.007 -4.029 -7.763 1.00 38.23 O ATOM 699 NE2 GLN A 103 -15.270 -2.454 -9.349 1.00 37.57 N ATOM 700 N LEU A 104 -10.653 -4.971 -6.966 1.00 11.92 N ATOM 701 CA LEU A 104 -9.566 -5.685 -6.312 1.00 12.43 C ATOM 702 C LEU A 104 -9.615 -7.162 -6.674 1.00 12.70 C ATOM 703 O LEU A 104 -10.693 -7.740 -6.809 1.00 13.32 O ATOM 704 CB LEU A 104 -9.641 -5.527 -4.792 1.00 11.96 C ATOM 705 CG LEU A 104 -9.407 -4.120 -4.230 1.00 11.12 C ATOM 706 CD1 LEU A 104 -9.731 -4.097 -2.745 1.00 14.58 C ATOM 707 CD2 LEU A 104 -7.973 -3.694 -4.473 1.00 14.15 C ATOM 708 N PRO A 105 -8.444 -7.804 -6.733 1.00 13.13 N ATOM 709 CA PRO A 105 -8.379 -9.239 -6.996 1.00 14.70 C ATOM 710 C PRO A 105 -8.720 -10.077 -5.761 1.00 14.97 C ATOM 711 O PRO A 105 -8.642 -9.595 -4.637 1.00 15.48 O ATOM 712 CB PRO A 105 -6.916 -9.440 -7.398 1.00 14.66 C ATOM 713 CG PRO A 105 -6.180 -8.402 -6.607 1.00 14.76 C ATOM 714 CD PRO A 105 -7.104 -7.201 -6.582 1.00 14.13 C ATOM 715 N SER A 106 -9.086 -11.339 -5.970 1.00 14.10 N ATOM 716 CA SER A 106 -9.450 -12.219 -4.860 1.00 16.25 C ATOM 717 C SER A 106 -8.222 -12.765 -4.136 1.00 16.51 C ATOM 718 O SER A 106 -8.338 -13.394 -3.081 1.00 19.22 O ATOM 719 CB SER A 106 -10.321 -13.376 -5.356 1.00 16.61 C ATOM 720 OG SER A 106 -9.591 -14.230 -6.222 1.00 19.75 O ATOM 721 N ALA A 107 -7.090 -12.714 -4.826 1.00 14.46 N ATOM 722 CA ALA A 107 -5.806 -13.096 -4.257 1.00 14.07 C ATOM 723 C ALA A 107 -4.746 -12.207 -4.891 1.00 11.49 C ATOM 724 O ALA A 107 -4.980 -11.573 -5.935 1.00 13.03 O ATOM 725 CB ALA A 107 -5.507 -14.573 -4.543 1.00 16.81 C ATOM 726 N LEU A 108 -3.608 -12.089 -4.220 1.00 12.84 N ATOM 727 CA LEU A 108 -2.545 -11.213 -4.694 1.00 13.71 C ATOM 728 C LEU A 108 -1.986 -11.713 -6.031 1.00 13.54 C ATOM 729 O LEU A 108 -1.568 -12.864 -6.130 1.00 14.31 O ATOM 730 CB LEU A 108 -1.435 -11.169 -3.652 1.00 16.98 C ATOM 731 CG LEU A 108 -0.406 -10.067 -3.870 1.00 19.03 C ATOM 732 CD1 LEU A 108 -1.092 -8.702 -3.887 1.00 18.78 C ATOM 733 CD2 LEU A 108 0.643 -10.138 -2.783 1.00 24.52 C ATOM 734 N PRO A 109 -2.075 -10.893 -7.089 1.00 12.12 N ATOM 735 CA PRO A 109 -1.487 -11.320 -8.359 1.00 12.10 C ATOM 736 C PRO A 109 0.010 -11.592 -8.213 1.00 13.11 C ATOM 737 O PRO A 109 0.744 -10.762 -7.671 1.00 12.81 O ATOM 738 CB PRO A 109 -1.712 -10.112 -9.268 1.00 14.28 C ATOM 739 CG PRO A 109 -2.929 -9.446 -8.700 1.00 13.57 C ATOM 740 CD PRO A 109 -2.785 -9.607 -7.213 1.00 13.37 C ATOM 741 N PRO A 110 0.467 -12.766 -8.676 1.00 12.91 N ATOM 742 CA PRO A 110 1.889 -13.109 -8.559 1.00 12.72 C ATOM 743 C PRO A 110 2.823 -12.047 -9.149 1.00 13.67 C ATOM 744 O PRO A 110 3.876 -11.768 -8.571 1.00 15.75 O ATOM 745 CB PRO A 110 1.986 -14.426 -9.342 1.00 13.90 C ATOM 746 CG PRO A 110 0.651 -15.061 -9.115 1.00 15.66 C ATOM 747 CD PRO A 110 -0.342 -13.912 -9.135 1.00 14.67 C ATOM 748 N VAL A 111 2.386 -11.358 -10.199 1.00 13.56 N ATOM 749 CA VAL A 111 3.228 -10.326 -10.818 1.00 13.88 C ATOM 750 C VAL A 111 3.515 -9.152 -9.868 1.00 15.60 C ATOM 751 O VAL A 111 4.489 -8.421 -10.052 1.00 17.62 O ATOM 752 CB VAL A 111 2.624 -9.810 -12.132 1.00 17.08 C ATOM 753 CG1 VAL A 111 1.357 -9.012 -11.868 1.00 16.22 C ATOM 754 CG2 VAL A 111 3.654 -8.988 -12.904 1.00 19.95 C HETATM 755 N MSE A 112 2.703 -9.005 -8.823 1.00 15.31 N HETATM 756 CA MSE A 112 2.872 -7.896 -7.891 1.00 17.96 C HETATM 757 C MSE A 112 3.968 -8.165 -6.879 1.00 18.22 C HETATM 758 O MSE A 112 4.350 -7.266 -6.120 1.00 20.16 O HETATM 759 CB MSE A 112 1.578 -7.666 -7.133 1.00 18.38 C HETATM 760 CG MSE A 112 0.520 -6.957 -7.910 1.00 22.08 C HETATM 761 SE MSE A 112 -0.735 -6.115 -6.677 1.00 26.76 HETATM 762 CE MSE A 112 0.198 -4.472 -6.373 1.00 24.07 C ATOM 763 N LYS A 113 4.287 -9.442 -6.704 1.00 20.00 N ATOM 764 CA LYS A 113 5.262 -9.863 -5.707 1.00 23.64 C ATOM 765 C LYS A 113 6.679 -9.759 -6.246 1.00 26.17 C ATOM 766 O LYS A 113 7.644 -9.822 -5.484 1.00 29.04 O ATOM 767 CB LYS A 113 4.976 -11.295 -5.251 1.00 24.35 C ATOM 768 CG LYS A 113 3.566 -11.497 -4.715 1.00 28.86 C ATOM 769 CD LYS A 113 3.165 -12.963 -4.725 1.00 34.18 C ATOM 770 CE LYS A 113 1.671 -13.116 -4.964 1.00 35.62 C ATOM 771 NZ LYS A 113 1.159 -14.445 -4.515 1.00 39.01 N HETATM 772 CA CA A 211 3.635 -8.761 6.980 1.00 11.60 HETATM 773 S SO4 A 311 -0.603 4.459 -13.880 1.00 29.31 S HETATM 774 O1 SO4 A 311 -0.361 4.035 -15.254 1.00 34.87 O HETATM 775 O2 SO4 A 311 -2.034 4.680 -13.689 1.00 32.63 O HETATM 776 O3 SO4 A 311 -0.141 3.412 -12.967 1.00 33.44 O HETATM 777 O4 SO4 A 311 0.098 5.717 -13.622 1.00 34.29 O HETATM 778 O HOH A 411 11.139 -2.925 5.255 1.00 12.68 O HETATM 779 O HOH A 412 7.365 0.818 -0.165 1.00 12.00 O HETATM 780 O HOH A 413 5.928 -8.580 7.686 1.00 14.53 O HETATM 781 O HOH A 414 14.369 1.471 -1.366 1.00 14.13 O HETATM 782 O HOH A 415 12.990 1.916 -4.649 1.00 15.49 O HETATM 783 O HOH A 416 11.708 3.263 2.715 1.00 14.29 O HETATM 784 O HOH A 417 -3.288 -11.267 5.110 1.00 16.78 O HETATM 785 O HOH A 418 7.200 -3.172 -5.226 1.00 15.11 O HETATM 786 O HOH A 419 0.354 -1.050 -20.886 1.00 20.37 O HETATM 787 O HOH A 420 -1.526 -12.018 0.019 1.00 16.10 O HETATM 788 O HOH A 421 8.011 -9.362 6.060 1.00 22.27 O HETATM 789 O HOH A 422 12.569 1.773 -7.357 1.00 17.35 O HETATM 790 O HOH A 423 -5.775 3.139 -15.387 1.00 19.97 O HETATM 791 O HOH A 424 -9.585 -2.723 8.883 1.00 17.69 O HETATM 792 O HOH A 425 1.334 -5.073 14.119 1.00 18.33 O HETATM 793 O HOH A 426 6.277 -10.497 3.837 1.00 21.18 O HETATM 794 O HOH A 427 15.016 1.216 1.322 1.00 19.27 O HETATM 795 O HOH A 428 12.698 -0.677 5.019 1.00 18.66 O HETATM 796 O HOH A 429 -3.648 -13.214 -1.345 1.00 17.79 O HETATM 797 O HOH A 430 -7.268 1.152 6.514 1.00 18.85 O HETATM 798 O HOH A 431 -9.846 -11.310 -19.509 1.00 23.44 O HETATM 799 O HOH A 432 -15.034 6.370 -0.592 1.00 16.95 O HETATM 800 O HOH A 433 -10.265 5.925 3.979 1.00 21.89 O HETATM 801 O HOH A 434 -13.125 -4.503 -5.536 1.00 22.72 O HETATM 802 O HOH A 435 3.727 -7.654 -16.772 1.00 18.23 O HETATM 803 O HOH A 436 -2.413 -6.217 12.015 1.00 17.25 O HETATM 804 O HOH A 437 10.637 -5.187 2.462 1.00 22.43 O HETATM 805 O HOH A 438 7.933 -9.138 2.303 1.00 27.50 O HETATM 806 O HOH A 439 14.715 -1.032 16.174 1.00 20.72 O HETATM 807 O HOH A 440 -11.306 -4.009 -12.693 1.00 24.59 O HETATM 808 O HOH A 441 6.036 1.357 14.378 1.00 22.19 O HETATM 809 O HOH A 442 14.384 4.331 -4.570 1.00 22.15 O HETATM 810 O HOH A 443 -0.062 -6.622 -14.876 1.00 21.40 O HETATM 811 O HOH A 444 -7.865 -1.724 6.819 1.00 22.70 O HETATM 812 O HOH A 445 10.783 -5.979 -3.906 1.00 28.34 O HETATM 813 O HOH A 446 9.882 -0.659 -13.972 1.00 28.55 O HETATM 814 O HOH A 447 -10.028 -5.293 9.771 1.00 19.59 O HETATM 815 O HOH A 448 5.075 1.286 16.975 1.00 21.84 O HETATM 816 O HOH A 449 -3.527 -8.405 13.311 1.00 19.38 O HETATM 817 O HOH A 450 7.013 -1.347 14.018 1.00 19.19 O HETATM 818 O HOH A 451 -6.374 11.141 -0.254 1.00 27.40 O HETATM 819 O HOH A 452 5.604 -6.008 -9.707 1.00 20.98 O HETATM 820 O HOH A 453 -1.219 0.221 -13.073 1.00 24.25 O HETATM 821 O HOH A 454 -5.186 8.526 9.792 1.00 21.93 O HETATM 822 O HOH A 455 3.759 1.319 -19.403 1.00 22.10 O HETATM 823 O HOH A 456 14.448 3.737 -8.250 1.00 27.06 O HETATM 824 O HOH A 457 -4.483 -0.949 -16.570 1.00 25.15 O HETATM 825 O HOH A 458 8.787 -7.485 -4.442 1.00 33.28 O HETATM 826 O HOH A 459 -4.630 -12.634 2.048 1.00 20.73 O HETATM 827 O HOH A 460 4.658 -2.372 -15.176 1.00 24.68 O HETATM 828 O HOH A 461 -0.205 5.753 10.752 1.00 24.42 O HETATM 829 O HOH A 462 3.985 -5.004 15.290 1.00 30.00 O HETATM 830 O HOH A 463 1.204 3.981 -6.593 1.00 27.04 O HETATM 831 O HOH A 464 1.988 6.511 -8.175 1.00 29.92 O HETATM 832 O HOH A 465 12.768 -5.029 4.861 1.00 27.59 O HETATM 833 O HOH A 466 2.813 -0.873 -13.740 1.00 24.86 O HETATM 834 O HOH A 467 -2.833 -10.578 7.399 1.00 21.69 O HETATM 835 O HOH A 468 10.140 -3.647 14.341 1.00 27.77 O HETATM 836 O HOH A 469 -1.734 -0.057 -19.875 1.00 29.38 O HETATM 837 O HOH A 470 -4.231 -6.735 -21.880 1.00 21.39 O HETATM 838 O HOH A 471 -1.153 -3.524 14.972 1.00 27.06 O HETATM 839 O HOH A 472 12.807 -3.908 1.219 1.00 21.57 O HETATM 840 O HOH A 473 -10.673 -14.352 -1.588 1.00 23.88 O HETATM 841 O HOH A 474 -16.593 -0.014 8.347 1.00 26.94 O HETATM 842 O HOH A 475 -2.385 2.407 -11.739 1.00 27.56 O HETATM 843 O HOH A 476 12.746 -2.006 17.936 1.00 24.43 O HETATM 844 O HOH A 477 2.285 -9.962 -16.385 1.00 24.73 O HETATM 845 O HOH A 478 -12.524 -2.663 -19.480 1.00 43.55 O HETATM 846 O HOH A 479 13.623 4.384 6.830 1.00 28.62 O HETATM 847 O HOH A 480 12.797 6.072 -3.025 1.00 26.08 O HETATM 848 O HOH A 481 -12.551 -8.022 -4.885 1.00 29.40 O HETATM 849 O HOH A 482 5.794 -3.812 13.627 1.00 19.71 O HETATM 850 O HOH A 483 8.118 -5.338 14.138 1.00 18.43 O HETATM 851 O HOH A 484 5.774 -1.016 17.951 1.00 26.04 O HETATM 852 O HOH A 485 6.144 3.423 18.359 1.00 27.42 O HETATM 853 O HOH A 486 -2.347 -0.421 -17.767 1.00 25.14 O HETATM 854 O HOH A 487 11.303 -0.296 19.678 1.00 28.40 O HETATM 855 O HOH A 488 -15.992 5.610 -3.169 1.00 22.22 O HETATM 856 O HOH A 489 1.690 -8.027 14.130 1.00 25.61 O HETATM 857 O HOH A 490 6.521 -5.894 -5.326 1.00 26.09 O HETATM 858 O HOH A 491 11.458 -7.199 5.398 1.00 29.86 O HETATM 859 O HOH A 492 10.365 -3.251 16.852 1.00 34.88 O HETATM 860 O HOH A 493 -13.223 -4.262 -2.351 1.00 28.74 O HETATM 861 O HOH A 494 5.793 -6.857 -15.300 1.00 27.88 O HETATM 862 O HOH A 495 -10.376 -14.707 -8.477 1.00 27.51 O HETATM 863 O HOH A 496 5.664 -14.223 -8.159 1.00 42.10 O HETATM 864 O HOH A 497 6.769 -12.874 2.928 1.00 34.59 O HETATM 865 O HOH A 498 6.894 3.746 13.679 1.00 36.45 O HETATM 866 O HOH A 499 14.815 -5.285 9.938 1.00 27.96 O HETATM 867 O HOH A 500 2.432 -12.295 -17.761 1.00 30.48 O HETATM 868 O HOH A 501 -4.461 11.786 1.610 1.00 28.84 O HETATM 869 O HOH A 502 -1.808 -12.123 11.727 1.00 30.15 O HETATM 870 O HOH A 503 -12.034 -9.918 -20.036 1.00 31.67 O HETATM 871 O HOH A 504 -13.783 -0.435 -8.063 1.00 28.41 O HETATM 872 O HOH A 505 7.627 -2.193 16.465 1.00 32.59 O HETATM 873 O HOH A 507 12.110 2.853 5.270 1.00 31.53 O HETATM 874 O HOH A 508 1.537 -15.613 0.480 1.00 31.37 O HETATM 875 O HOH A 509 -18.336 0.002 6.159 1.00 25.58 O HETATM 876 O HOH A 510 8.517 -3.116 -7.617 1.00 27.53 O HETATM 877 O HOH A 511 15.380 5.483 -6.898 1.00 28.05 O HETATM 878 O HOH A 512 2.154 3.080 -20.925 1.00 23.56 O HETATM 879 O HOH A 513 -2.979 2.953 -15.643 1.00 27.88 O HETATM 880 O HOH A 514 -1.946 -13.597 2.336 1.00 30.83 O HETATM 881 O HOH A 515 8.450 10.492 -3.899 1.00 40.32 O HETATM 882 O HOH A 516 3.279 -15.252 9.629 1.00 38.12 O HETATM 883 O HOH A 517 13.661 5.174 -12.874 1.00 36.03 O HETATM 884 O HOH A 518 2.310 1.439 16.226 1.00 26.43 O HETATM 885 O HOH A 520 9.588 7.852 -8.337 1.00 29.68 O HETATM 886 O HOH A 521 -13.826 2.347 9.089 1.00 24.19 O HETATM 887 O HOH A 523 14.530 4.729 -1.323 1.00 29.59 O HETATM 888 O HOH A 524 16.448 2.587 -11.122 1.00 40.28 O HETATM 889 O HOH A 526 2.774 1.237 -15.366 1.00 45.60 O HETATM 890 O HOH A 527 4.433 6.864 -9.885 1.00 52.01 O HETATM 891 O HOH A 528 12.885 5.653 -10.141 1.00 37.37 O HETATM 892 O HOH A 529 -20.451 -1.333 6.549 1.00 31.11 O HETATM 893 O HOH A 530 -14.195 3.389 -4.002 1.00 31.92 O HETATM 894 O HOH A 531 -17.343 -1.210 -0.367 1.00 22.17 O HETATM 895 O HOH A 532 0.021 3.498 18.237 1.00 26.52 O HETATM 896 O HOH A 534 0.564 -13.741 -1.304 1.00 35.19 O HETATM 897 O HOH A 535 7.167 -12.408 10.793 1.00 32.22 O HETATM 898 O HOH A 538 -1.710 -15.405 -5.521 1.00 31.84 O HETATM 899 O HOH A 539 5.173 4.182 -13.095 1.00 32.87 O HETATM 900 O HOH A 540 -0.743 5.214 13.808 1.00 39.00 O HETATM 901 O HOH A 541 6.813 -4.906 -3.263 1.00 37.68 O HETATM 902 O HOH A 542 8.010 -14.153 6.738 1.00 32.92 O HETATM 903 O HOH A 543 -13.960 -1.717 -12.516 1.00 31.49 O HETATM 904 O HOH A 544 4.077 -3.163 18.177 1.00 48.76 O HETATM 905 O HOH A 545 7.965 -6.817 16.404 1.00 34.65 O HETATM 906 O HOH A 546 4.434 -4.008 20.810 1.00 40.01 O HETATM 907 O HOH A 547 8.202 -9.515 16.384 1.00 34.97 O HETATM 908 O HOH A 548 12.163 -5.589 15.800 1.00 50.86 O HETATM 909 O HOH A 549 9.393 -8.128 -7.326 1.00 32.38 O HETATM 910 O HOH A 550 -8.556 -4.962 -26.971 1.00 30.14 O TER 911 HOH A 550 ENDMDL MASTER END