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3lau.pdb
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3lau.pdb
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HEADER TRANSFERASE 07-JAN-10 3LAU
TITLE CRYSTAL STRUCTURE OF AURORA2 KINASE IN COMPLEX WITH A GSK3BETA
TITLE 2 INHIBITOR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE 6;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: UNP RESIDUES 125-399;
COMPND 5 SYNONYM: AURORA KINASE A, AURORA-A, SERINE/THREONINE KINASE 15,
COMPND 6 AURORA/IPL1-RELATED KINASE 1, AURORA-RELATED KINASE 1, HARK1, BREAST
COMPND 7 TUMOR-AMPLIFIED KINASE;
COMPND 8 EC: 2.7.11.1;
COMPND 9 ENGINEERED: YES;
COMPND 10 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: AIK, ARK1, AURA, AURKA, BTAK, STK15, STK6;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS KINASE INHIBITOR COMPLEX, ATP-BINDING, CELL CYCLE, CYTOPLASM,
KEYWDS 2 CYTOSKELETON, KINASE, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN,
KEYWDS 3 POLYMORPHISM, SERINE/THREONINE-PROTEIN KINASE, TRANSFERASE, UBL
KEYWDS 4 CONJUGATION
EXPDTA X-RAY DIFFRACTION
AUTHOR S.MAIGNAN,J.P.GUILLOTEAU,S.POUZIEUX
REVDAT 3 24-JAN-18 3LAU 1 AUTHOR REMARK
REVDAT 2 07-APR-10 3LAU 1 JRNL
REVDAT 1 02-MAR-10 3LAU 0
JRNL AUTH D.LESUISSE,G.DUTRUC-ROSSET,G.TIRABOSCHI,M.K.DREYER,
JRNL AUTH 2 S.MAIGNAN,A.CHEVALIER,F.HALLEY,P.BERTRAND,M.C.BURGEVIN,
JRNL AUTH 3 D.QUARTERONET,T.ROONEY
JRNL TITL RATIONAL DESIGN OF POTENT GSK3BETA INHIBITORS WITH
JRNL TITL 2 SELECTIVITY FOR CDK1 AND CDK2.
JRNL REF BIOORG.MED.CHEM.LETT. V. 20 1985 2010
JRNL REFN ISSN 0960-894X
JRNL PMID 20167481
JRNL DOI 10.1016/J.BMCL.2010.01.114
REMARK 2
REMARK 2 RESOLUTION. 2.10 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
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) : 2.10
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 27.70
REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL
REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL
REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 NUMBER OF REFLECTIONS : 12758
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) : 0.203
REMARK 3 FREE R VALUE : 0.248
REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT : 638
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : NULL
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL
REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL
REMARK 3 BIN R VALUE (WORKING SET) : NULL
REMARK 3 BIN FREE R VALUE : NULL
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 2072
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 22
REMARK 3 SOLVENT ATOMS : 92
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 32.20
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL
REMARK 3 ESD FROM SIGMAA (A) : NULL
REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL
REMARK 3
REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL
REMARK 3 ESD FROM C-V SIGMAA (A) : NULL
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : NULL
REMARK 3 BOND ANGLES (DEGREES) : NULL
REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL
REMARK 3 IMPROPER ANGLES (DEGREES) : NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL MODEL : ISOTROPIC
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 : NULL
REMARK 3 KSOL : NULL
REMARK 3 BSOL : NULL
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 : NULL
REMARK 3 TOPOLOGY FILE 1 : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 CRYSTAL PACKING INTERACTIONS INDUCE A REARRANGEMENT
REMARK 3 OF SOME ACTIVATION LOOP RESIDUES (ARG255-HIS257)
REMARK 3 CLOSE TO THE BINDING SITE. THIS IS NOT OBSERVED IN
REMARK 3 OTHER CRYSTAL FORM AND CAN HAVE SOME IMPACT ON
REMARK 3 LIGAND BINDING.
REMARK 4
REMARK 4 3LAU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JAN-10.
REMARK 100 THE DEPOSITION ID IS D_1000057049.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : APR-02
REMARK 200 TEMPERATURE (KELVIN) : 100.0
REMARK 200 PH : 8.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ESRF
REMARK 200 BEAMLINE : ID29
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9
REMARK 200 MONOCHROMATOR : DIAMONDS
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : CCD
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200 DATA SCALING SOFTWARE : HKL-2000
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13872
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100
REMARK 200 RESOLUTION RANGE LOW (A) : 30.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 92.3
REMARK 200 DATA REDUNDANCY : 3.500
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : 0.06100
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: AMORE
REMARK 200 STARTING MODEL: PDB ENTRY 1MQ4
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 36.63
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.94
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG4000 26% - TRIS 100MM PH 8.5 - DTT
REMARK 280 5MM - MGCL2 1MM - NAACETATE 200MM, VAPOR DIFFUSION, HANGING DROP,
REMARK 280 TEMPERATURE 298K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 22.80850
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 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 GLY A 276
REMARK 465 TRP A 277
REMARK 465 SER A 278
REMARK 465 VAL A 279
REMARK 465 HIS A 280
REMARK 465 ALA A 281
REMARK 465 PRO A 282
REMARK 465 SER A 283
REMARK 465 SER A 284
REMARK 465 ARG A 285
REMARK 465 ARG A 286
REMARK 465 THR A 287
REMARK 465 ASP A 288
REMARK 465 LEU A 289
REMARK 465 CYS A 290
REMARK 465 GLY A 291
REMARK 465 THR A 292
REMARK 465 ASN A 392
REMARK 465 CYS A 393
REMARK 465 GLN A 394
REMARK 465 ASN A 395
REMARK 465 LYS A 396
REMARK 465 GLU A 397
REMARK 465 SER A 398
REMARK 465 ALA A 399
REMARK 465 ALA A 400
REMARK 465 ALA A 401
REMARK 465 ALA A 402
REMARK 465 LEU A 403
REMARK 465 GLU A 404
REMARK 465 HIS A 405
REMARK 465 HIS A 406
REMARK 465 HIS A 407
REMARK 465 HIS A 408
REMARK 465 HIS A 409
REMARK 465 HIS A 410
REMARK 480
REMARK 480 ZERO OCCUPANCY ATOM
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 480 M RES C SSEQI ATOMS
REMARK 480 MET A 124 CG SD CE
REMARK 480 GLU A 131 CD OE1 OE2
REMARK 480 LYS A 141 CG CD CE NZ
REMARK 480 LYS A 143 CB CG CD CE NZ
REMARK 480 GLN A 154 CG CD OE1 NE2
REMARK 480 GLU A 170 CD OE1 OE2
REMARK 480 ARG A 179 CG CD NE CZ NH1 NH2
REMARK 480 ARG A 180 CD NE CZ NH1 NH2
REMARK 480 GLU A 181 CG CD OE1 OE2
REMARK 480 GLU A 183 CG CD OE1 OE2
REMARK 480 ARG A 189 NE CZ NH1 NH2
REMARK 480 ARG A 220 NE CZ NH1 NH2
REMARK 480 LYS A 258 CG CD CE NZ
REMARK 480 TYR A 334 CG CD1 CD2 CE1 CE2 CZ
REMARK 480 TYR A 338 CG CD1 CD2 CE1 CE2 CZ OH
REMARK 480 LYS A 339 CD CE NZ
REMARK 480 ASP A 350 CG OD1 OD2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O HOH A 6 O HOH A 17 2.15
REMARK 500 ND1 HIS A 254 O HOH A 9 2.18
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 O HOH A 25 O HOH A 29 2656 2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 ASP A 274 C PHE A 275 N 0.140
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 PHE A 275 N - CA - CB ANGL. DEV. = -24.8 DEGREES
REMARK 500 PHE A 275 CB - CG - CD2 ANGL. DEV. = 11.0 DEGREES
REMARK 500 PHE A 275 CB - CG - CD1 ANGL. DEV. = -15.3 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 GLN A 154 -76.61 -70.06
REMARK 500 SER A 226 -35.82 82.99
REMARK 500 HIS A 254 64.76 60.88
REMARK 500 ILE A 257 32.50 -98.14
REMARK 500 ASP A 307 -153.41 -138.46
REMARK 500 LEU A 364 47.16 -94.31
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 PHE A 275 0.09 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OFI A 1
DBREF 3LAU A 125 399 UNP O14965 STK6_HUMAN 125 399
SEQADV 3LAU MET A 124 UNP O14965 EXPRESSION TAG
SEQADV 3LAU ASP A 288 UNP O14965 THR 288 ENGINEERED
SEQADV 3LAU ALA A 400 UNP O14965 EXPRESSION TAG
SEQADV 3LAU ALA A 401 UNP O14965 EXPRESSION TAG
SEQADV 3LAU ALA A 402 UNP O14965 EXPRESSION TAG
SEQADV 3LAU LEU A 403 UNP O14965 EXPRESSION TAG
SEQADV 3LAU GLU A 404 UNP O14965 EXPRESSION TAG
SEQADV 3LAU HIS A 405 UNP O14965 EXPRESSION TAG
SEQADV 3LAU HIS A 406 UNP O14965 EXPRESSION TAG
SEQADV 3LAU HIS A 407 UNP O14965 EXPRESSION TAG
SEQADV 3LAU HIS A 408 UNP O14965 EXPRESSION TAG
SEQADV 3LAU HIS A 409 UNP O14965 EXPRESSION TAG
SEQADV 3LAU HIS A 410 UNP O14965 EXPRESSION TAG
SEQRES 1 A 287 MET LYS ARG GLN TRP ALA LEU GLU ASP PHE GLU ILE GLY
SEQRES 2 A 287 ARG PRO LEU GLY LYS GLY LYS PHE GLY ASN VAL TYR LEU
SEQRES 3 A 287 ALA ARG GLU LYS GLN SER LYS PHE ILE LEU ALA LEU LYS
SEQRES 4 A 287 VAL LEU PHE LYS ALA GLN LEU GLU LYS ALA GLY VAL GLU
SEQRES 5 A 287 HIS GLN LEU ARG ARG GLU VAL GLU ILE GLN SER HIS LEU
SEQRES 6 A 287 ARG HIS PRO ASN ILE LEU ARG LEU TYR GLY TYR PHE HIS
SEQRES 7 A 287 ASP ALA THR ARG VAL TYR LEU ILE LEU GLU TYR ALA PRO
SEQRES 8 A 287 LEU GLY THR VAL TYR ARG GLU LEU GLN LYS LEU SER LYS
SEQRES 9 A 287 PHE ASP GLU GLN ARG THR ALA THR TYR ILE THR GLU LEU
SEQRES 10 A 287 ALA ASN ALA LEU SER TYR CYS HIS SER LYS ARG VAL ILE
SEQRES 11 A 287 HIS ARG ASP ILE LYS PRO GLU ASN LEU LEU LEU GLY SER
SEQRES 12 A 287 ALA GLY GLU LEU LYS ILE ALA ASP PHE GLY TRP SER VAL
SEQRES 13 A 287 HIS ALA PRO SER SER ARG ARG THR ASP LEU CYS GLY THR
SEQRES 14 A 287 LEU ASP TYR LEU PRO PRO GLU MET ILE GLU GLY ARG MET
SEQRES 15 A 287 HIS ASP GLU LYS VAL ASP LEU TRP SER LEU GLY VAL LEU
SEQRES 16 A 287 CYS TYR GLU PHE LEU VAL GLY LYS PRO PRO PHE GLU ALA
SEQRES 17 A 287 ASN THR TYR GLN GLU THR TYR LYS ARG ILE SER ARG VAL
SEQRES 18 A 287 GLU PHE THR PHE PRO ASP PHE VAL THR GLU GLY ALA ARG
SEQRES 19 A 287 ASP LEU ILE SER ARG LEU LEU LYS HIS ASN PRO SER GLN
SEQRES 20 A 287 ARG PRO MET LEU ARG GLU VAL LEU GLU HIS PRO TRP ILE
SEQRES 21 A 287 THR ALA ASN SER SER LYS PRO SER ASN CYS GLN ASN LYS
SEQRES 22 A 287 GLU SER ALA ALA ALA ALA LEU GLU HIS HIS HIS HIS HIS
SEQRES 23 A 287 HIS
HET OFI A 1 22
HETNAM OFI N-[6-(4-HYDROXYPHENYL)-1H-INDAZOL-3-YL]BUTANAMIDE
FORMUL 2 OFI C17 H17 N3 O2
FORMUL 3 HOH *92(H2 O)
HELIX 1 1 ALA A 129 GLU A 131 5 3
HELIX 2 2 LYS A 166 ALA A 172 1 7
HELIX 3 3 VAL A 174 LEU A 188 1 15
HELIX 4 4 VAL A 218 SER A 226 1 9
HELIX 5 5 ASP A 229 LYS A 250 1 22
HELIX 6 6 LYS A 258 GLU A 260 5 3
HELIX 7 7 PRO A 297 GLU A 302 1 6
HELIX 8 8 LYS A 309 GLY A 325 1 17
HELIX 9 9 THR A 333 ARG A 343 1 11
HELIX 10 10 THR A 353 LEU A 364 1 12
HELIX 11 11 ASN A 367 ARG A 371 5 5
HELIX 12 12 MET A 373 GLU A 379 1 7
HELIX 13 13 HIS A 380 SER A 387 1 8
SHEET 1 A 5 PHE A 133 LYS A 141 0
SHEET 2 A 5 GLY A 145 GLU A 152 -1 O LEU A 149 N GLY A 136
SHEET 3 A 5 ILE A 158 PHE A 165 -1 O LEU A 161 N TYR A 148
SHEET 4 A 5 ARG A 205 LEU A 210 -1 O VAL A 206 N LEU A 164
SHEET 5 A 5 LEU A 196 HIS A 201 -1 N PHE A 200 O TYR A 207
SHEET 1 B 3 GLY A 216 THR A 217 0
SHEET 2 B 3 LEU A 262 LEU A 264 -1 O LEU A 264 N GLY A 216
SHEET 3 B 3 LEU A 270 ILE A 272 -1 O LYS A 271 N LEU A 263
SITE 1 AC1 11 HOH A 90 LEU A 139 VAL A 147 ALA A 160
SITE 2 AC1 11 LYS A 162 GLU A 211 TYR A 212 ALA A 213
SITE 3 AC1 11 PRO A 214 LEU A 263 PHE A 275
CRYST1 48.070 45.617 59.561 90.00 97.65 90.00 P 1 21 1 2
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.020803 0.000000 0.002794 0.00000
SCALE2 0.000000 0.021922 0.000000 0.00000
SCALE3 0.000000 0.000000 0.016940 0.00000
ATOM 1 N MET A 124 -2.063 -19.162 -7.289 1.00 64.38 N
ATOM 2 CA MET A 124 -3.302 -19.660 -6.623 1.00 65.49 C
ATOM 3 C MET A 124 -3.315 -19.240 -5.154 1.00 65.47 C
ATOM 4 O MET A 124 -2.285 -18.848 -4.606 1.00 65.95 O
ATOM 5 CB MET A 124 -3.373 -21.189 -6.718 1.00 64.86 C
ATOM 6 CG MET A 124 -2.281 -21.909 -5.940 0.00999.99 C
ATOM 7 SD MET A 124 -2.395 -23.704 -6.061 0.00999.99 S
ATOM 8 CE MET A 124 -1.201 -24.031 -7.352 0.00999.99 C
ATOM 9 N LYS A 125 -4.485 -19.316 -4.524 1.00 63.55 N
ATOM 10 CA LYS A 125 -4.622 -18.954 -3.120 1.00 62.38 C
ATOM 11 C LYS A 125 -5.810 -19.654 -2.469 1.00 62.23 C
ATOM 12 O LYS A 125 -6.577 -20.347 -3.137 1.00 60.20 O
ATOM 13 CB LYS A 125 -4.756 -17.436 -2.962 1.00 61.67 C
ATOM 14 CG LYS A 125 -5.828 -16.804 -3.821 1.00 63.34 C
ATOM 15 CD LYS A 125 -6.012 -15.332 -3.482 1.00 63.70 C
ATOM 16 CE LYS A 125 -6.526 -15.150 -2.060 1.00 64.79 C
ATOM 17 NZ LYS A 125 -6.797 -13.721 -1.735 1.00 65.57 N
ATOM 18 N ARG A 126 -5.947 -19.467 -1.159 1.00 63.06 N
ATOM 19 CA ARG A 126 -7.020 -20.087 -0.383 1.00 62.16 C
ATOM 20 C ARG A 126 -8.250 -19.188 -0.324 1.00 58.56 C
ATOM 21 O ARG A 126 -8.140 -17.969 -0.180 1.00 57.59 O
ATOM 22 CB ARG A 126 -6.519 -20.381 1.034 1.00 65.81 C
ATOM 23 CG ARG A 126 -7.300 -21.433 1.816 1.00 70.73 C
ATOM 24 CD ARG A 126 -8.665 -20.949 2.278 1.00 74.25 C
ATOM 25 NE ARG A 126 -9.241 -21.833 3.291 1.00 78.73 N
ATOM 26 CZ ARG A 126 -9.469 -23.132 3.117 1.00 81.16 C
ATOM 27 NH1 ARG A 126 -9.172 -23.715 1.963 1.00 82.38 N
ATOM 28 NH2 ARG A 126 -9.993 -23.854 4.100 1.00 81.51 N
ATOM 29 N GLN A 127 -9.422 -19.801 -0.439 1.00 54.62 N
ATOM 30 CA GLN A 127 -10.685 -19.074 -0.398 1.00 50.96 C
ATOM 31 C GLN A 127 -11.310 -19.201 0.992 1.00 47.34 C
ATOM 32 O GLN A 127 -11.731 -20.286 1.389 1.00 46.74 O
ATOM 33 CB GLN A 127 -11.641 -19.636 -1.461 1.00 51.78 C
ATOM 34 CG GLN A 127 -13.070 -19.106 -1.407 1.00 53.29 C
ATOM 35 CD GLN A 127 -13.195 -17.673 -1.885 1.00 55.44 C
ATOM 36 OE1 GLN A 127 -12.550 -16.768 -1.353 1.00 57.79 O
ATOM 37 NE2 GLN A 127 -14.033 -17.458 -2.892 1.00 54.71 N
ATOM 38 N TRP A 128 -11.355 -18.094 1.729 1.00 42.85 N
ATOM 39 CA TRP A 128 -11.939 -18.083 3.068 1.00 39.95 C
ATOM 40 C TRP A 128 -13.338 -17.502 3.043 1.00 39.44 C
ATOM 41 O TRP A 128 -13.657 -16.659 2.206 1.00 40.34 O
ATOM 42 CB TRP A 128 -11.084 -17.259 4.036 1.00 37.42 C
ATOM 43 CG TRP A 128 -9.787 -17.899 4.380 1.00 38.96 C
ATOM 44 CD1 TRP A 128 -8.550 -17.572 3.896 1.00 39.85 C
ATOM 45 CD2 TRP A 128 -9.593 -19.001 5.271 1.00 37.84 C
ATOM 46 NE1 TRP A 128 -7.597 -18.406 4.435 1.00 39.75 N
ATOM 47 CE2 TRP A 128 -8.211 -19.292 5.282 1.00 39.50 C
ATOM 48 CE3 TRP A 128 -10.455 -19.774 6.062 1.00 39.94 C
ATOM 49 CZ2 TRP A 128 -7.668 -20.324 6.055 1.00 41.65 C
ATOM 50 CZ3 TRP A 128 -9.915 -20.804 6.830 1.00 42.26 C
ATOM 51 CH2 TRP A 128 -8.534 -21.067 6.820 1.00 42.33 C
ATOM 52 N ALA A 129 -14.172 -17.957 3.969 1.00 39.53 N
ATOM 53 CA ALA A 129 -15.545 -17.479 4.066 1.00 39.05 C
ATOM 54 C ALA A 129 -15.902 -17.300 5.534 1.00 38.05 C
ATOM 55 O ALA A 129 -15.294 -17.924 6.406 1.00 36.40 O
ATOM 56 CB ALA A 129 -16.495 -18.480 3.413 1.00 37.67 C
ATOM 57 N LEU A 130 -16.886 -16.450 5.802 1.00 37.85 N
ATOM 58 CA LEU A 130 -17.318 -16.197 7.171 1.00 39.36 C
ATOM 59 C LEU A 130 -17.663 -17.512 7.868 1.00 40.54 C
ATOM 60 O LEU A 130 -17.275 -17.745 9.019 1.00 38.90 O
ATOM 61 CB LEU A 130 -18.535 -15.266 7.175 1.00 38.96 C
ATOM 62 CG LEU A 130 -19.009 -14.731 8.532 1.00 41.88 C
ATOM 63 CD1 LEU A 130 -17.859 -14.018 9.254 1.00 39.67 C
ATOM 64 CD2 LEU A 130 -20.174 -13.774 8.312 1.00 40.35 C
ATOM 65 N GLU A 131 -18.375 -18.377 7.153 1.00 41.75 N
ATOM 66 CA GLU A 131 -18.791 -19.674 7.679 1.00 42.59 C
ATOM 67 C GLU A 131 -17.639 -20.552 8.152 1.00 41.43 C
ATOM 68 O GLU A 131 -17.856 -21.535 8.862 1.00 39.32 O
ATOM 69 CB GLU A 131 -19.591 -20.429 6.616 1.00 46.78 C
ATOM 70 CG GLU A 131 -18.981 -20.337 5.225 1.00 53.96 C
ATOM 71 CD GLU A 131 -19.563 -21.351 4.258 0.00999.99 C
ATOM 72 OE1 GLU A 131 -20.794 -21.580 4.297 0.00999.99 O
ATOM 73 OE2 GLU A 131 -18.790 -21.912 3.451 0.00999.99 O
ATOM 74 N ASP A 132 -16.420 -20.204 7.750 1.00 40.71 N
ATOM 75 CA ASP A 132 -15.234 -20.970 8.130 1.00 39.47 C
ATOM 76 C ASP A 132 -14.774 -20.656 9.555 1.00 37.94 C
ATOM 77 O ASP A 132 -13.941 -21.368 10.122 1.00 38.73 O
ATOM 78 CB ASP A 132 -14.084 -20.663 7.164 1.00 43.85 C
ATOM 79 CG ASP A 132 -14.440 -20.948 5.712 1.00 47.59 C
ATOM 80 OD1 ASP A 132 -13.728 -20.434 4.822 1.00 48.22 O
ATOM 81 OD2 ASP A 132 -15.417 -21.689 5.455 1.00 47.38 O
ATOM 82 N PHE A 133 -15.320 -19.596 10.138 1.00 34.39 N
ATOM 83 CA PHE A 133 -14.909 -19.205 11.479 1.00 34.16 C
ATOM 84 C PHE A 133 -16.016 -19.121 12.518 1.00 33.29 C
ATOM 85 O PHE A 133 -17.144 -18.730 12.224 1.00 33.23 O
ATOM 86 CB PHE A 133 -14.211 -17.840 11.447 1.00 33.36 C
ATOM 87 CG PHE A 133 -13.079 -17.745 10.466 1.00 32.42 C
ATOM 88 CD1 PHE A 133 -13.320 -17.427 9.136 1.00 33.39 C
ATOM 89 CD2 PHE A 133 -11.767 -17.947 10.881 1.00 32.00 C
ATOM 90 CE1 PHE A 133 -12.264 -17.309 8.232 1.00 33.31 C
ATOM 91 CE2 PHE A 133 -10.713 -17.832 9.991 1.00 29.83 C
ATOM 92 CZ PHE A 133 -10.961 -17.512 8.664 1.00 31.10 C
ATOM 93 N GLU A 134 -15.665 -19.485 13.745 1.00 33.18 N
ATOM 94 CA GLU A 134 -16.578 -19.396 14.872 1.00 32.70 C
ATOM 95 C GLU A 134 -16.207 -18.050 15.498 1.00 29.18 C
ATOM 96 O GLU A 134 -15.086 -17.881 15.978 1.00 26.57 O
ATOM 97 CB GLU A 134 -16.312 -20.526 15.875 1.00 35.08 C
ATOM 98 CG GLU A 134 -17.066 -20.349 17.184 1.00 42.32 C
ATOM 99 CD GLU A 134 -16.633 -21.322 18.269 1.00 49.16 C
ATOM 100 OE1 GLU A 134 -15.425 -21.374 18.601 1.00 51.20 O
ATOM 101 OE2 GLU A 134 -17.513 -22.027 18.806 1.00 53.86 O
ATOM 102 N ILE A 135 -17.131 -17.093 15.481 1.00 26.96 N
ATOM 103 CA ILE A 135 -16.854 -15.771 16.033 1.00 24.41 C
ATOM 104 C ILE A 135 -16.933 -15.705 17.559 1.00 26.02 C
ATOM 105 O ILE A 135 -17.920 -16.134 18.170 1.00 25.10 O
ATOM 106 CB ILE A 135 -17.812 -14.711 15.462 1.00 25.61 C
ATOM 107 CG1 ILE A 135 -17.882 -14.829 13.936 1.00 27.71 C
ATOM 108 CG2 ILE A 135 -17.334 -13.318 15.863 1.00 23.76 C
ATOM 109 CD1 ILE A 135 -16.556 -14.630 13.242 1.00 23.36 C
ATOM 110 N GLY A 136 -15.888 -15.146 18.164 1.00 23.74 N
ATOM 111 CA GLY A 136 -15.837 -15.016 19.606 1.00 20.57 C
ATOM 112 C GLY A 136 -16.115 -13.601 20.069 1.00 22.91 C
ATOM 113 O GLY A 136 -16.784 -12.827 19.373 1.00 19.52 O
ATOM 114 N ARG A 137 -15.593 -13.253 21.242 1.00 21.83 N
ATOM 115 CA ARG A 137 -15.811 -11.926 21.815 1.00 23.16 C
ATOM 116 C ARG A 137 -15.113 -10.801 21.053 1.00 23.42 C
ATOM 117 O ARG A 137 -14.111 -11.022 20.371 1.00 21.64 O
ATOM 118 CB ARG A 137 -15.331 -11.895 23.269 1.00 24.98 C
ATOM 119 CG ARG A 137 -13.831 -12.119 23.430 1.00 23.36 C
ATOM 120 CD ARG A 137 -13.378 -11.723 24.825 1.00 29.12 C
ATOM 121 NE ARG A 137 -11.924 -11.727 24.966 1.00 29.38 N
ATOM 122 CZ ARG A 137 -11.172 -12.822 24.946 1.00 32.96 C
ATOM 123 NH1 ARG A 137 -11.735 -14.015 24.794 1.00 33.95 N
ATOM 124 NH2 ARG A 137 -9.854 -12.724 25.076 1.00 36.08 N
ATOM 125 N PRO A 138 -15.650 -9.575 21.146 1.00 23.30 N
ATOM 126 CA PRO A 138 -15.035 -8.435 20.459 1.00 24.28 C
ATOM 127 C PRO A 138 -13.726 -8.102 21.165 1.00 22.99 C
ATOM 128 O PRO A 138 -13.635 -8.194 22.382 1.00 23.11 O
ATOM 129 CB PRO A 138 -16.081 -7.325 20.603 1.00 20.89 C
ATOM 130 CG PRO A 138 -16.839 -7.713 21.830 1.00 24.07 C
ATOM 131 CD PRO A 138 -16.966 -9.207 21.693 1.00 23.91 C
ATOM 132 N LEU A 139 -12.709 -7.736 20.400 1.00 23.25 N
ATOM 133 CA LEU A 139 -11.415 -7.401 20.976 1.00 26.56 C
ATOM 134 C LEU A 139 -11.200 -5.898 20.902 1.00 29.88 C
ATOM 135 O LEU A 139 -10.435 -5.329 21.679 1.00 32.62 O
ATOM 136 CB LEU A 139 -10.297 -8.128 20.213 1.00 20.98 C
ATOM 137 CG LEU A 139 -10.325 -9.657 20.328 1.00 19.95 C
ATOM 138 CD1 LEU A 139 -9.268 -10.307 19.433 1.00 18.72 C
ATOM 139 CD2 LEU A 139 -10.082 -10.021 21.783 1.00 16.66 C
ATOM 140 N GLY A 140 -11.887 -5.259 19.961 1.00 32.42 N
ATOM 141 CA GLY A 140 -11.753 -3.826 19.799 1.00 35.93 C
ATOM 142 C GLY A 140 -12.780 -3.274 18.840 1.00 38.58 C
ATOM 143 O GLY A 140 -13.267 -3.982 17.961 1.00 36.98 O
ATOM 144 N LYS A 141 -13.107 -2.000 19.013 1.00 44.00 N
ATOM 145 CA LYS A 141 -14.089 -1.328 18.173 1.00 50.21 C
ATOM 146 C LYS A 141 -13.408 -0.159 17.466 1.00 52.84 C
ATOM 147 O LYS A 141 -13.154 0.882 18.069 1.00 55.22 O
ATOM 148 CB LYS A 141 -15.255 -0.844 19.049 1.00 53.45 C
ATOM 149 CG LYS A 141 -16.440 -0.239 18.307 0.00999.99 C
ATOM 150 CD LYS A 141 -16.277 1.263 18.099 0.00999.99 C
ATOM 151 CE LYS A 141 -16.323 2.033 19.418 0.00999.99 C
ATOM 152 NZ LYS A 141 -17.643 1.918 20.105 0.00999.99 N
ATOM 153 N GLY A 142 -13.098 -0.347 16.187 1.00 54.53 N
ATOM 154 CA GLY A 142 -12.441 0.698 15.421 1.00 55.45 C
ATOM 155 C GLY A 142 -13.401 1.614 14.681 1.00 56.75 C
ATOM 156 O GLY A 142 -14.622 1.469 14.785 1.00 56.18 O
ATOM 157 N LYS A 143 -12.843 2.551 13.918 1.00 57.18 N
ATOM 158 CA LYS A 143 -13.636 3.515 13.156 1.00 56.70 C
ATOM 159 C LYS A 143 -14.328 2.938 11.926 1.00 54.24 C
ATOM 160 O LYS A 143 -15.362 3.452 11.492 1.00 54.12 O
ATOM 161 CB LYS A 143 -12.758 4.695 12.726 0.00999.99 C
ATOM 162 CG LYS A 143 -12.305 5.590 13.873 0.00999.99 C
ATOM 163 CD LYS A 143 -11.534 6.801 13.363 0.00999.99 C
ATOM 164 CE LYS A 143 -11.198 7.763 14.494 0.00999.99 C
ATOM 165 NZ LYS A 143 -10.453 8.961 14.008 0.00999.99 N
ATOM 166 N PHE A 144 -13.765 1.875 11.363 1.00 51.65 N
ATOM 167 CA PHE A 144 -14.349 1.259 10.176 1.00 49.03 C
ATOM 168 C PHE A 144 -14.948 -0.119 10.445 1.00 44.77 C
ATOM 169 O PHE A 144 -15.425 -0.784 9.527 1.00 45.11 O
ATOM 170 CB PHE A 144 -13.294 1.164 9.070 1.00 50.09 C
ATOM 171 CG PHE A 144 -12.702 2.491 8.691 1.00 51.49 C
ATOM 172 CD1 PHE A 144 -13.504 3.498 8.160 1.00 51.02 C
ATOM 173 CD2 PHE A 144 -11.349 2.746 8.889 1.00 50.98 C
ATOM 174 CE1 PHE A 144 -12.965 4.743 7.834 1.00 52.61 C
ATOM 175 CE2 PHE A 144 -10.800 3.985 8.569 1.00 51.17 C
ATOM 176 CZ PHE A 144 -11.609 4.985 8.040 1.00 51.78 C
ATOM 177 N GLY A 145 -14.929 -0.540 11.706 1.00 41.62 N
ATOM 178 CA GLY A 145 -15.484 -1.836 12.055 1.00 36.94 C
ATOM 179 C GLY A 145 -14.987 -2.389 13.378 1.00 34.94 C
ATOM 180 O GLY A 145 -14.422 -1.664 14.190 1.00 35.48 O
ATOM 181 N ASN A 146 -15.197 -3.683 13.595 1.00 34.09 N
ATOM 182 CA ASN A 146 -14.774 -4.324 14.832 1.00 31.85 C
ATOM 183 C ASN A 146 -13.807 -5.471 14.585 1.00 29.41 C
ATOM 184 O ASN A 146 -13.757 -6.042 13.495 1.00 25.96 O
ATOM 185 CB ASN A 146 -15.976 -4.886 15.584 1.00 35.64 C
ATOM 186 CG ASN A 146 -17.112 -3.897 15.697 1.00 39.42 C
ATOM 187 OD1 ASN A 146 -16.961 -2.817 16.267 1.00 41.30 O
ATOM 188 ND2 ASN A 146 -18.267 -4.267 15.154 1.00 40.08 N
ATOM 189 N VAL A 147 -13.039 -5.799 15.617 1.00 25.34 N
ATOM 190 CA VAL A 147 -12.108 -6.903 15.552 1.00 23.41 C
ATOM 191 C VAL A 147 -12.660 -7.876 16.581 1.00 22.00 C
ATOM 192 O VAL A 147 -13.019 -7.476 17.690 1.00 20.38 O
ATOM 193 CB VAL A 147 -10.669 -6.471 15.919 1.00 27.82 C
ATOM 194 CG1 VAL A 147 -10.636 -5.891 17.323 1.00 30.40 C
ATOM 195 CG2 VAL A 147 -9.724 -7.662 15.807 1.00 27.06 C
ATOM 196 N TYR A 148 -12.761 -9.144 16.195 1.00 19.65 N
ATOM 197 CA TYR A 148 -13.294 -10.185 17.065 1.00 17.50 C
ATOM 198 C TYR A 148 -12.295 -11.321 17.198 1.00 17.88 C
ATOM 199 O TYR A 148 -11.475 -11.546 16.307 1.00 18.50 O
ATOM 200 CB TYR A 148 -14.575 -10.787 16.468 1.00 18.46 C
ATOM 201 CG TYR A 148 -15.706 -9.817 16.232 1.00 19.84 C
ATOM 202 CD1 TYR A 148 -16.670 -9.595 17.206 1.00 19.44 C
ATOM 203 CD2 TYR A 148 -15.805 -9.114 15.033 1.00 18.95 C
ATOM 204 CE1 TYR A 148 -17.706 -8.693 16.997 1.00 25.73 C
ATOM 205 CE2 TYR A 148 -16.838 -8.210 14.811 1.00 22.11 C
ATOM 206 CZ TYR A 148 -17.782 -8.003 15.797 1.00 24.47 C
ATOM 207 OH TYR A 148 -18.790 -7.083 15.602 1.00 31.17 O
ATOM 208 N LEU A 149 -12.375 -12.042 18.310 1.00 16.75 N
ATOM 209 CA LEU A 149 -11.525 -13.199 18.507 1.00 16.65 C
ATOM 210 C LEU A 149 -12.269 -14.245 17.680 1.00 17.86 C
ATOM 211 O LEU A 149 -13.498 -14.243 17.648 1.00 15.88 O
ATOM 212 CB LEU A 149 -11.508 -13.612 19.978 1.00 18.53 C
ATOM 213 CG LEU A 149 -10.551 -14.754 20.344 1.00 20.96 C
ATOM 214 CD1 LEU A 149 -9.137 -14.363 19.989 1.00 24.47 C
ATOM 215 CD2 LEU A 149 -10.640 -15.051 21.822 1.00 26.55 C
ATOM 216 N ALA A 150 -11.554 -15.121 16.992 1.00 18.55 N
ATOM 217 CA ALA A 150 -12.241 -16.125 16.191 1.00 23.81 C
ATOM 218 C ALA A 150 -11.516 -17.450 16.188 1.00 25.67 C
ATOM 219 O ALA A 150 -10.318 -17.530 16.460 1.00 28.27 O
ATOM 220 CB ALA A 150 -12.433 -15.627 14.760 1.00 21.27 C
ATOM 221 N ARG A 151 -12.256 -18.496 15.866 1.00 28.45 N
ATOM 222 CA ARG A 151 -11.696 -19.831 15.840 1.00 33.31 C
ATOM 223 C ARG A 151 -12.029 -20.450 14.490 1.00 34.19 C
ATOM 224 O ARG A 151 -13.197 -20.538 14.113 1.00 33.86 O
ATOM 225 CB ARG A 151 -12.298 -20.642 16.989 1.00 35.24 C
ATOM 226 CG ARG A 151 -11.684 -21.998 17.212 1.00 46.39 C
ATOM 227 CD ARG A 151 -12.276 -22.645 18.454 1.00 50.54 C
ATOM 228 NE ARG A 151 -11.982 -24.073 18.512 1.00 58.65 N
ATOM 229 CZ ARG A 151 -12.422 -24.886 19.465 1.00 61.48 C
ATOM 230 NH1 ARG A 151 -13.177 -24.408 20.446 1.00 63.89 N
ATOM 231 NH2 ARG A 151 -12.118 -26.179 19.431 1.00 63.95 N
ATOM 232 N GLU A 152 -10.994 -20.845 13.754 1.00 35.84 N
ATOM 233 CA GLU A 152 -11.173 -21.459 12.442 1.00 39.21 C
ATOM 234 C GLU A 152 -11.829 -22.824 12.672 1.00 39.54 C
ATOM 235 O GLU A 152 -11.234 -23.706 13.280 1.00 33.37 O
ATOM 236 CB GLU A 152 -9.812 -21.598 11.752 1.00 41.38 C
ATOM 237 CG GLU A 152 -9.870 -21.852 10.249 1.00 45.34 C
ATOM 238 CD GLU A 152 -10.249 -23.278 9.908 1.00 46.52 C
ATOM 239 OE1 GLU A 152 -9.573 -24.197 10.414 1.00 46.91 O
ATOM 240 OE2 GLU A 152 -11.212 -23.479 9.136 1.00 47.68 O
ATOM 241 N LYS A 153 -13.062 -22.979 12.192 1.00 43.35 N
ATOM 242 CA LYS A 153 -13.823 -24.214 12.387 1.00 48.25 C
ATOM 243 C LYS A 153 -13.076 -25.527 12.188 1.00 51.05 C
ATOM 244 O LYS A 153 -13.222 -26.448 12.991 1.00 53.09 O
ATOM 245 CB LYS A 153 -15.083 -24.200 11.518 1.00 47.63 C
ATOM 246 CG LYS A 153 -16.179 -23.287 12.056 1.00 47.07 C
ATOM 247 CD LYS A 153 -17.427 -23.337 11.192 1.00 46.23 C
ATOM 248 CE LYS A 153 -18.506 -22.412 11.730 1.00 47.75 C
ATOM 249 NZ LYS A 153 -19.695 -22.360 10.834 1.00 47.09 N
ATOM 250 N GLN A 154 -12.275 -25.621 11.136 1.00 52.38 N
ATOM 251 CA GLN A 154 -11.532 -26.849 10.881 1.00 55.28 C
ATOM 252 C GLN A 154 -10.421 -27.068 11.907 1.00 54.60 C
ATOM 253 O GLN A 154 -10.559 -27.880 12.823 1.00 55.22 O
ATOM 254 CB GLN A 154 -10.936 -26.822 9.468 1.00 56.27 C
ATOM 255 CG GLN A 154 -11.975 -26.678 8.366 0.00999.99 C
ATOM 256 CD GLN A 154 -11.362 -26.638 6.979 0.00999.99 C
ATOM 257 OE1 GLN A 154 -12.072 -26.538 5.978 0.00999.99 O
ATOM 258 NE2 GLN A 154 -10.038 -26.715 6.913 0.00999.99 N
ATOM 259 N SER A 155 -9.330 -26.327 11.747 1.00 52.59 N
ATOM 260 CA SER A 155 -8.162 -26.414 12.616 1.00 50.83 C
ATOM 261 C SER A 155 -8.371 -25.993 14.073 1.00 50.04 C
ATOM 262 O SER A 155 -7.544 -26.302 14.932 1.00 49.46 O
ATOM 263 CB SER A 155 -7.031 -25.573 12.021 1.00 51.57 C
ATOM 264 OG SER A 155 -7.437 -24.222 11.865 1.00 49.25 O
ATOM 265 N LYS A 156 -9.462 -25.286 14.349 1.00 49.15 N
ATOM 266 CA LYS A 156 -9.747 -24.805 15.702 1.00 48.60 C
ATOM 267 C LYS A 156 -8.656 -23.826 16.144 1.00 46.20 C
ATOM 268 O LYS A 156 -8.538 -23.499 17.327 1.00 47.17 O
ATOM 269 CB LYS A 156 -9.812 -25.972 16.695 1.00 50.29 C
ATOM 270 CG LYS A 156 -10.791 -27.072 16.322 1.00 54.59 C
ATOM 271 CD LYS A 156 -12.211 -26.547 16.185 1.00 55.87 C
ATOM 272 CE LYS A 156 -13.175 -27.679 15.862 1.00 57.00 C
ATOM 273 NZ LYS A 156 -12.753 -28.423 14.643 1.00 57.54 N
ATOM 274 N PHE A 157 -7.854 -23.369 15.186 1.00 41.78 N
ATOM 275 CA PHE A 157 -6.774 -22.426 15.465 1.00 37.47 C
ATOM 276 C PHE A 157 -7.363 -21.091 15.910 1.00 33.03 C
ATOM 277 O PHE A 157 -8.330 -20.607 15.320 1.00 31.54 O
ATOM 278 CB PHE A 157 -5.924 -22.219 14.203 1.00 39.88 C
ATOM 279 CG PHE A 157 -4.749 -21.308 14.399 0.50 41.29 C
ATOM 280 CD1 PHE A 157 -3.658 -21.713 15.159 0.50 42.15 C
ATOM 281 CD2 PHE A 157 -4.731 -20.044 13.820 0.50 41.51 C
ATOM 282 CE1 PHE A 157 -2.562 -20.871 15.339 0.50 42.78 C
ATOM 283 CE2 PHE A 157 -3.640 -19.194 13.994 0.50 42.02 C
ATOM 284 CZ PHE A 157 -2.554 -19.610 14.755 0.50 42.08 C
ATOM 285 N ILE A 158 -6.789 -20.499 16.952 1.00 30.11 N
ATOM 286 CA ILE A 158 -7.276 -19.212 17.455 1.00 28.26 C
ATOM 287 C ILE A 158 -6.671 -18.052 16.656 1.00 26.60 C
ATOM 288 O ILE A 158 -5.472 -18.037 16.382 1.00 27.90 O
ATOM 289 CB ILE A 158 -6.897 -18.997 18.934 1.00 27.86 C
ATOM 290 CG1 ILE A 158 -7.315 -20.213 19.783 1.00 31.11 C
ATOM 291 CG2 ILE A 158 -7.568 -17.732 19.450 1.00 30.05 C
ATOM 292 CD1 ILE A 158 -8.802 -20.479 19.812 1.00 24.99 C
ATOM 293 N LEU A 159 -7.500 -17.081 16.294 1.00 22.31 N
ATOM 294 CA LEU A 159 -7.040 -15.916 15.552 1.00 22.56 C
ATOM 295 C LEU A 159 -7.996 -14.748 15.761 1.00 24.05 C
ATOM 296 O LEU A 159 -9.006 -14.885 16.450 1.00 21.21 O
ATOM 297 CB LEU A 159 -6.925 -16.255 14.066 1.00 27.47 C
ATOM 298 CG LEU A 159 -8.110 -17.016 13.471 1.00 33.79 C
ATOM 299 CD1 LEU A 159 -9.273 -16.060 13.218 1.00 32.34 C
ATOM 300 CD2 LEU A 159 -7.673 -17.684 12.171 1.00 34.25 C
ATOM 301 N ALA A 160 -7.672 -13.596 15.178 1.00 22.82 N
ATOM 302 CA ALA A 160 -8.524 -12.421 15.309 1.00 22.75 C
ATOM 303 C ALA A 160 -9.131 -12.038 13.960 1.00 22.05 C
ATOM 304 O ALA A 160 -8.454 -12.045 12.934 1.00 21.71 O
ATOM 305 CB ALA A 160 -7.722 -11.249 15.883 1.00 17.76 C
ATOM 306 N LEU A 161 -10.411 -11.702 13.960 1.00 22.33 N
ATOM 307 CA LEU A 161 -11.067 -11.330 12.720 1.00 24.00 C
ATOM 308 C LEU A 161 -11.453 -9.852 12.708 1.00 22.53 C
ATOM 309 O LEU A 161 -12.291 -9.420 13.490 1.00 22.80 O
ATOM 310 CB LEU A 161 -12.306 -12.204 12.507 1.00 24.61 C
ATOM 311 CG LEU A 161 -12.897 -12.206 11.095 1.00 30.08 C
ATOM 312 CD1 LEU A 161 -11.864 -12.797 10.138 1.00 30.59 C
ATOM 313 CD2 LEU A 161 -14.193 -13.021 11.055 1.00 22.77 C
ATOM 314 N LYS A 162 -10.831 -9.080 11.820 1.00 24.01 N
ATOM 315 CA LYS A 162 -11.125 -7.653 11.696 1.00 26.63 C
ATOM 316 C LYS A 162 -12.179 -7.447 10.612 1.00 28.27 C
ATOM 317 O LYS A 162 -11.930 -7.713 9.433 1.00 28.88 O
ATOM 318 CB LYS A 162 -9.854 -6.878 11.343 1.00 28.78 C
ATOM 319 CG LYS A 162 -10.064 -5.421 10.956 1.00 31.64 C
ATOM 320 CD LYS A 162 -10.682 -4.603 12.070 1.00 39.73 C
ATOM 321 CE LYS A 162 -10.685 -3.128 11.695 1.00 41.51 C
ATOM 322 NZ LYS A 162 -11.349 -2.267 12.714 1.00 44.66 N
ATOM 323 N VAL A 163 -13.359 -6.988 11.025 1.00 27.35 N
ATOM 324 CA VAL A 163 -14.461 -6.748 10.102 1.00 30.90 C
ATOM 325 C VAL A 163 -14.557 -5.275 9.744 1.00 34.28 C
ATOM 326 O VAL A 163 -14.829 -4.438 10.604 1.00 38.27 O
ATOM 327 CB VAL A 163 -15.814 -7.179 10.706 1.00 30.05 C
ATOM 328 CG1 VAL A 163 -16.923 -6.967 9.689 1.00 31.03 C
ATOM 329 CG2 VAL A 163 -15.757 -8.639 11.140 1.00 26.94 C
ATOM 330 N LEU A 164 -14.335 -4.962 8.472 1.00 36.17 N
ATOM 331 CA LEU A 164 -14.403 -3.585 7.995 1.00 36.14 C
ATOM 332 C LEU A 164 -15.667 -3.400 7.157 1.00 36.35 C
ATOM 333 O LEU A 164 -16.068 -4.298 6.418 1.00 35.75 O
ATOM 334 CB LEU A 164 -13.166 -3.257 7.152 1.00 37.05 C
ATOM 335 CG LEU A 164 -11.804 -3.335 7.848 1.00 34.30 C
ATOM 336 CD1 LEU A 164 -10.694 -3.491 6.826 1.00 37.87 C
ATOM 337 CD2 LEU A 164 -11.593 -2.086 8.672 1.00 34.76 C
ATOM 338 N PHE A 165 -16.297 -2.236 7.283 1.00 38.10 N
ATOM 339 CA PHE A 165 -17.512 -1.938 6.530 1.00 40.98 C
ATOM 340 C PHE A 165 -17.194 -1.061 5.322 1.00 41.30 C
ATOM 341 O PHE A 165 -16.627 0.028 5.460 1.00 39.73 O
ATOM 342 CB PHE A 165 -18.528 -1.249 7.438 1.00 40.56 C
ATOM 343 CG PHE A 165 -19.135 -2.163 8.457 1.00 42.11 C
ATOM 344 CD1 PHE A 165 -20.148 -3.046 8.098 1.00 43.16 C
ATOM 345 CD2 PHE A 165 -18.672 -2.170 9.766 1.00 41.07 C
ATOM 346 CE1 PHE A 165 -20.694 -3.926 9.032 1.00 43.76 C
ATOM 347 CE2 PHE A 165 -19.212 -3.048 10.706 1.00 43.30 C
ATOM 348 CZ PHE A 165 -20.223 -3.926 10.337 1.00 41.60 C
ATOM 349 N LYS A 166 -17.563 -1.547 4.140 1.00 42.74 N
ATOM 350 CA LYS A 166 -17.306 -0.830 2.892 1.00 48.13 C
ATOM 351 C LYS A 166 -17.927 0.563 2.853 1.00 49.81 C
ATOM 352 O LYS A 166 -17.260 1.536 2.491 1.00 50.50 O
ATOM 353 CB LYS A 166 -17.804 -1.657 1.705 1.00 47.24 C
ATOM 354 CG LYS A 166 -17.120 -3.008 1.578 1.00 48.46 C
ATOM 355 CD LYS A 166 -17.697 -3.823 0.438 1.00 49.12 C
ATOM 356 CE LYS A 166 -17.007 -5.170 0.327 1.00 49.16 C
ATOM 357 NZ LYS A 166 -17.527 -5.966 -0.814 1.00 50.36 N
ATOM 358 N ALA A 167 -19.198 0.658 3.226 1.00 51.57 N
ATOM 359 CA ALA A 167 -19.888 1.940 3.222 1.00 54.57 C
ATOM 360 C ALA A 167 -19.100 2.974 4.021 1.00 56.60 C
ATOM 361 O ALA A 167 -18.995 4.129 3.613 1.00 57.03 O
ATOM 362 CB ALA A 167 -21.292 1.784 3.799 1.00 53.51 C
ATOM 363 N GLN A 168 -18.540 2.557 5.153 1.00 58.12 N
ATOM 364 CA GLN A 168 -17.764 3.469 5.988 1.00 60.26 C
ATOM 365 C GLN A 168 -16.391 3.780 5.394 1.00 61.31 C
ATOM 366 O GLN A 168 -15.913 4.910 5.483 1.00 61.83 O
ATOM 367 CB GLN A 168 -17.602 2.899 7.400 1.00 61.06 C
ATOM 368 CG GLN A 168 -18.837 3.048 8.275 0.50 62.62 C
ATOM 369 CD GLN A 168 -18.597 2.611 9.709 0.50 63.71 C
ATOM 370 OE1 GLN A 168 -19.460 2.775 10.571 0.50 64.16 O
ATOM 371 NE2 GLN A 168 -17.421 2.052 9.970 0.50 63.92 N
ATOM 372 N LEU A 169 -15.760 2.777 4.791 1.00 62.32 N
ATOM 373 CA LEU A 169 -14.446 2.958 4.177 1.00 62.24 C
ATOM 374 C LEU A 169 -14.533 3.927 2.999 1.00 63.44 C
ATOM 375 O LEU A 169 -13.634 4.743 2.780 1.00 62.16 O
ATOM 376 CB LEU A 169 -13.901 1.612 3.693 1.00 60.72 C
ATOM 377 CG LEU A 169 -13.511 0.582 4.758 1.00 59.52 C
ATOM 378 CD1 LEU A 169 -13.326 -0.781 4.110 1.00 56.48 C
ATOM 379 CD2 LEU A 169 -12.234 1.031 5.461 1.00 56.78 C
ATOM 380 N GLU A 170 -15.623 3.826 2.244 1.00 64.60 N
ATOM 381 CA GLU A 170 -15.844 4.684 1.086 1.00 67.26 C
ATOM 382 C GLU A 170 -16.052 6.130 1.532 1.00 68.55 C
ATOM 383 O GLU A 170 -15.372 7.041 1.056 1.00 68.75 O
ATOM 384 CB GLU A 170 -17.066 4.195 0.305 1.00 66.99 C
ATOM 385 CG GLU A 170 -17.321 4.937 -0.996 1.00 67.77 C
ATOM 386 CD GLU A 170 -18.553 4.432 -1.722 0.00999.99 C
ATOM 387 OE1 GLU A 170 -19.660 4.515 -1.149 0.00999.99 O
ATOM 388 OE2 GLU A 170 -18.414 3.950 -2.866 0.00999.99 O
ATOM 389 N LYS A 171 -16.988 6.322 2.458 1.00 70.76 N
ATOM 390 CA LYS A 171 -17.315 7.640 2.996 1.00 72.90 C
ATOM 391 C LYS A 171 -16.091 8.389 3.520 1.00 73.85 C
ATOM 392 O LYS A 171 -16.140 9.604 3.718 1.00 76.11 O
ATOM 393 CB LYS A 171 -18.337 7.506 4.127 1.00 73.36 C
ATOM 394 CG LYS A 171 -19.655 6.887 3.711 1.00 73.93 C
ATOM 395 CD LYS A 171 -20.507 6.569 4.931 1.00 75.84 C
ATOM 396 CE LYS A 171 -21.811 5.892 4.540 1.00 76.05 C
ATOM 397 NZ LYS A 171 -22.585 5.457 5.734 1.00 74.63 N
ATOM 398 N ALA A 172 -15.002 7.664 3.755 1.00 73.54 N
ATOM 399 CA ALA A 172 -13.773 8.274 4.255 1.00 72.28 C
ATOM 400 C ALA A 172 -12.667 8.173 3.212 1.00 71.19 C
ATOM 401 O ALA A 172 -11.532 8.581 3.456 1.00 70.91 O
ATOM 402 CB ALA A 172 -13.338 7.592 5.551 1.00 72.71 C
ATOM 403 N GLY A 173 -13.012 7.625 2.051 1.00 70.81 N
ATOM 404 CA GLY A 173 -12.048 7.477 0.974 1.00 70.34 C
ATOM 405 C GLY A 173 -10.693 6.958 1.417 1.00 69.31 C
ATOM 406 O GLY A 173 -9.657 7.505 1.035 1.00 69.64 O
ATOM 407 N VAL A 174 -10.699 5.903 2.226 1.00 68.19 N
ATOM 408 CA VAL A 174 -9.461 5.304 2.718 1.00 66.84 C
ATOM 409 C VAL A 174 -9.247 3.946 2.070 1.00 66.95 C
ATOM 410 O VAL A 174 -8.245 3.276 2.314 1.00 65.17 O
ATOM 411 CB VAL A 174 -9.497 5.118 4.248 1.00 65.97 C
ATOM 412 CG1 VAL A 174 -9.502 6.474 4.935 1.00 65.04 C
ATOM 413 CG2 VAL A 174 -10.730 4.310 4.644 1.00 64.47 C
ATOM 414 N GLU A 175 -10.208 3.548 1.245 1.00 68.40 N
ATOM 415 CA GLU A 175 -10.149 2.276 0.541 1.00 70.48 C
ATOM 416 C GLU A 175 -8.764 2.089 -0.068 1.00 71.69 C
ATOM 417 O GLU A 175 -8.078 1.105 0.207 1.00 72.41 O
ATOM 418 CB GLU A 175 -11.200 2.260 -0.565 1.00 70.69 C
ATOM 419 CG GLU A 175 -12.584 2.657 -0.092 1.00 72.99 C
ATOM 420 CD GLU A 175 -13.419 3.282 -1.194 1.00 74.24 C
ATOM 421 OE1 GLU A 175 -13.043 4.373 -1.680 1.00 73.99 O
ATOM 422 OE2 GLU A 175 -14.447 2.681 -1.574 1.00 75.52 O
ATOM 423 N HIS A 176 -8.357 3.052 -0.888 1.00 72.72 N
ATOM 424 CA HIS A 176 -7.061 3.004 -1.553 1.00 73.81 C
ATOM 425 C HIS A 176 -5.946 2.706 -0.558 1.00 73.52 C
ATOM 426 O HIS A 176 -4.988 2.002 -0.878 1.00 74.91 O
ATOM 427 CB HIS A 176 -6.765 4.339 -2.245 1.00 74.86 C
ATOM 428 CG HIS A 176 -7.980 5.028 -2.784 1.00 76.21 C
ATOM 429 ND1 HIS A 176 -8.992 5.494 -1.972 1.00 75.66 N
ATOM 430 CD2 HIS A 176 -8.338 5.345 -4.051 1.00 76.40 C
ATOM 431 CE1 HIS A 176 -9.920 6.069 -2.715 1.00 75.86 C
ATOM 432 NE2 HIS A 176 -9.547 5.993 -3.980 1.00 75.79 N
ATOM 433 N GLN A 177 -6.074 3.247 0.649 1.00 72.01 N
ATOM 434 CA GLN A 177 -5.066 3.049 1.681 1.00 70.36 C
ATOM 435 C GLN A 177 -5.132 1.642 2.271 1.00 69.09 C
ATOM 436 O GLN A 177 -4.100 1.003 2.487 1.00 67.59 O
ATOM 437 CB GLN A 177 -5.239 4.099 2.782 1.00 71.21 C
ATOM 438 CG GLN A 177 -4.088 4.157 3.769 1.00 73.23 C
ATOM 439 CD GLN A 177 -4.185 5.343 4.707 1.00 74.97 C
ATOM 440 OE1 GLN A 177 -4.164 6.495 4.273 1.00 76.80 O
ATOM 441 NE2 GLN A 177 -4.291 5.066 6.001 1.00 75.51 N
ATOM 442 N LEU A 178 -6.345 1.161 2.526 1.00 68.71 N
ATOM 443 CA LEU A 178 -6.535 -0.180 3.078 1.00 68.68 C
ATOM 444 C LEU A 178 -5.938 -1.226 2.149 1.00 68.88 C
ATOM 445 O LEU A 178 -5.201 -2.114 2.578 1.00 68.63 O
ATOM 446 CB LEU A 178 -8.025 -0.482 3.260 1.00 67.76 C
ATOM 447 CG LEU A 178 -8.360 -1.929 3.641 1.00 65.89 C
ATOM 448 CD1 LEU A 178 -7.793 -2.242 5.019 1.00 66.13 C
ATOM 449 CD2 LEU A 178 -9.862 -2.132 3.628 1.00 65.40 C
ATOM 450 N ARG A 179 -6.272 -1.108 0.870 1.00 69.05 N
ATOM 451 CA ARG A 179 -5.799 -2.029 -0.153 1.00 70.05 C
ATOM 452 C ARG A 179 -4.273 -2.020 -0.261 1.00 69.21 C
ATOM 453 O ARG A 179 -3.650 -3.050 -0.525 1.00 67.80 O
ATOM 454 CB ARG A 179 -6.431 -1.642 -1.490 1.00 72.10 C
ATOM 455 CG ARG A 179 -7.947 -1.487 -1.402 0.00999.99 C
ATOM 456 CD ARG A 179 -8.493 -0.576 -2.490 0.00999.99 C
ATOM 457 NE ARG A 179 -9.909 -0.270 -2.295 0.00999.99 N
ATOM 458 CZ ARG A 179 -10.892 -1.163 -2.373 0.00999.99 C
ATOM 459 NH1 ARG A 179 -10.621 -2.432 -2.644 0.00999.99 N
ATOM 460 NH2 ARG A 179 -12.148 -0.786 -2.177 0.00999.99 N
ATOM 461 N ARG A 180 -3.674 -0.856 -0.042 1.00 68.38 N
ATOM 462 CA ARG A 180 -2.227 -0.724 -0.127 1.00 68.47 C
ATOM 463 C ARG A 180 -1.521 -1.306 1.098 1.00 67.08 C
ATOM 464 O ARG A 180 -0.414 -1.837 0.985 1.00 65.92 O
ATOM 465 CB ARG A 180 -1.847 0.749 -0.313 1.00 71.27 C
ATOM 466 CG ARG A 180 -0.359 0.986 -0.502 1.00 76.12 C
ATOM 467 CD ARG A 180 -0.050 2.391 -1.016 0.00999.99 C
ATOM 468 NE ARG A 180 -0.569 3.450 -0.153 0.00999.99 N
ATOM 469 CZ ARG A 180 -1.789 3.969 -0.250 0.00999.99 C
ATOM 470 NH1 ARG A 180 -2.630 3.533 -1.178 0.00999.99 N
ATOM 471 NH2 ARG A 180 -2.169 4.930 0.581 0.00999.99 N
ATOM 472 N GLU A 181 -2.155 -1.212 2.265 1.00 64.24 N
ATOM 473 CA GLU A 181 -1.561 -1.750 3.484 1.00 61.73 C
ATOM 474 C GLU A 181 -1.674 -3.271 3.526 1.00 57.80 C
ATOM 475 O GLU A 181 -0.761 -3.956 3.983 1.00 56.23 O
ATOM 476 CB GLU A 181 -2.225 -1.146 4.726 1.00 64.35 C
ATOM 477 CG GLU A 181 -2.031 0.358 4.868 0.00999.99 C
ATOM 478 CD GLU A 181 -1.659 0.776 6.283 0.00999.99 C
ATOM 479 OE1 GLU A 181 -2.365 0.375 7.233 0.00999.99 O
ATOM 480 OE2 GLU A 181 -0.661 1.510 6.444 0.00999.99 O
ATOM 481 N VAL A 182 -2.796 -3.793 3.041 1.00 54.99 N
ATOM 482 CA VAL A 182 -3.030 -5.234 3.014 1.00 52.92 C
ATOM 483 C VAL A 182 -2.002 -5.945 2.138 1.00 51.67 C
ATOM 484 O VAL A 182 -1.497 -7.009 2.495 1.00 50.65 O
ATOM 485 CB VAL A 182 -4.453 -5.558 2.488 1.00 52.18 C
ATOM 486 CG1 VAL A 182 -4.616 -7.057 2.297 1.00 50.47 C
ATOM 487 CG2 VAL A 182 -5.497 -5.049 3.473 1.00 51.68 C
ATOM 488 N GLU A 183 -1.695 -5.351 0.990 1.00 51.90 N
ATOM 489 CA GLU A 183 -0.726 -5.929 0.066 1.00 53.22 C
ATOM 490 C GLU A 183 0.646 -6.005 0.733 1.00 52.66 C
ATOM 491 O GLU A 183 1.335 -7.022 0.655 1.00 51.46 O
ATOM 492 CB GLU A 183 -0.641 -5.078 -1.207 1.00 53.31 C
ATOM 493 CG GLU A 183 0.302 -5.627 -2.262 0.00999.99 C
ATOM 494 CD GLU A 183 0.343 -4.770 -3.513 0.00999.99 C
ATOM 495 OE1 GLU A 183 1.062 -5.141 -4.464 0.00999.99 O
ATOM 496 OE2 GLU A 183 -0.342 -3.726 -3.546 0.00999.99 O
ATOM 497 N ILE A 184 1.032 -4.916 1.388 1.00 53.23 N
ATOM 498 CA ILE A 184 2.309 -4.839 2.084 1.00 53.38 C
ATOM 499 C ILE A 184 2.330 -5.796 3.278 1.00 52.72 C
ATOM 500 O ILE A 184 3.248 -6.602 3.425 1.00 52.01 O
ATOM 501 CB ILE A 184 2.565 -3.397 2.579 1.00 54.57 C