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2602 lines (2602 loc) · 206 KB
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HEADER HORMONE/GROWTH FACTOR RECEPTOR 08-OCT-04 1XPC
TITLE HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH
TITLE 2 COMPOUND 19
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ESTROGEN RECEPTOR;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: LIGAND BINDING DOMAIN;
COMPND 5 SYNONYM: ER, ESTRADIOL RECEPTOR, ER-ALPHA;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: ESR1, NR3A1, ESR;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS NUCLEAR RECEPTOR, TRANSCRIPTION FACTOR, ER-ALPHA, ANTAGONIST,
KEYWDS 2 HORMONE-GROWTH FACTOR RECEPTOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR P.M.D.FITZGERALD,N.SHARMA
REVDAT 4 11-OCT-17 1XPC 1 REMARK
REVDAT 3 13-JUL-11 1XPC 1 VERSN
REVDAT 2 24-FEB-09 1XPC 1 VERSN
REVDAT 1 07-DEC-04 1XPC 0
JRNL AUTH T.A.BLIZZARD,F.DININNO,J.D.MORGAN,H.Y.CHEN,J.Y.WU,S.KIM,
JRNL AUTH 2 W.CHAN,E.T.BIRZIN,Y.T.YANG,L.Y.PAI,P.M.FITZGERALD,N.SHARMA,
JRNL AUTH 3 Y.LI,Z.ZHANG,E.C.HAYES,C.A.DASILVA,W.TANG,S.P.ROHRER,
JRNL AUTH 4 J.M.SCHAEFFER,M.L.HAMMOND
JRNL TITL ESTROGEN RECEPTOR LIGANDS. PART 9: DIHYDROBENZOXATHIIN
JRNL TITL 2 SERAMS WITH ALKYL SUBSTITUTED PYRROLIDINE SIDE CHAINS AND
JRNL TITL 3 LINKERS.
JRNL REF BIOORG.MED.CHEM.LETT. V. 15 107 2005
JRNL REFN ISSN 0960-894X
JRNL PMID 15582421
JRNL DOI 10.1016/J.BMCL.2004.10.036
REMARK 2
REMARK 2 RESOLUTION. 1.60 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : SHELXL 97-1
REMARK 3 AUTHORS : G.M.SHELDRICK
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : -3.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.5
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.184
REMARK 3 FREE R VALUE (NO CUTOFF) : 0.251
REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 1906
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 36541
REMARK 3
REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL
REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.175
REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.243
REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 1677
REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 31656
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1951
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 33
REMARK 3 SOLVENT ATOMS : 191
REMARK 3
REMARK 3 MODEL REFINEMENT.
REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : 2173.5
REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : 0.00
REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : 0
REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : 19566
REMARK 3 NUMBER OF RESTRAINTS : 23976
REMARK 3
REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.
REMARK 3 BOND LENGTHS (A) : 0.008
REMARK 3 ANGLE DISTANCES (A) : 0.025
REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.000
REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.313
REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.033
REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : 0.043
REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : 0.008
REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : 0.003
REMARK 3 SIMILAR ADP COMPONENTS (A**2) : 0.066
REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : 0.083
REMARK 3
REMARK 3 BULK SOLVENT MODELING.
REMARK 3 METHOD USED: SHELXL TWO-PARAMETER (SWAT)
REMARK 3
REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER
REMARK 3 SPECIAL CASE: NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1XPC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-OCT-04.
REMARK 100 THE DEPOSITION ID IS D_1000030608.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 15-DEC-01
REMARK 200 TEMPERATURE (KELVIN) : 100.0
REMARK 200 PH : 7.10
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : APS
REMARK 200 BEAMLINE : 17-ID
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.00
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : X-GEN
REMARK 200 DATA SCALING SOFTWARE : X-GEN
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 38457
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600
REMARK 200 RESOLUTION RANGE LOW (A) : 99.900
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5
REMARK 200 DATA REDUNDANCY : 9.057
REMARK 200 R MERGE (I) : 0.06610
REMARK 200 R SYM (I) : 0.06610
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 44.8550
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.70
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 7.47
REMARK 200 R MERGE FOR SHELL (I) : 0.49110
REMARK 200 R SYM FOR SHELL (I) : 0.49110
REMARK 200 <I/SIGMA(I)> FOR SHELL : 2.452
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: ISOMORPHOUS REPLACEMENT
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 49.84
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 2-10% PEG 3350, 0.02-0.20M MGCL2,
REMARK 280 IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, PH 7.10
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z+2/3
REMARK 290 3555 -X+Y,-X,Z+1/3
REMARK 290 4555 -X,-Y,Z+1/2
REMARK 290 5555 Y,-X+Y,Z+1/6
REMARK 290 6555 X-Y,X,Z+5/6
REMARK 290 7555 Y,X,-Z+2/3
REMARK 290 8555 X-Y,-Y,-Z
REMARK 290 9555 -X,-X+Y,-Z+1/3
REMARK 290 10555 -Y,-X,-Z+1/6
REMARK 290 11555 -X+Y,Y,-Z+1/2
REMARK 290 12555 X,X-Y,-Z+5/6
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 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 184.78667
REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 92.39333
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 138.59000
REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 46.19667
REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 230.98333
REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 184.78667
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 92.39333
REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 46.19667
REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 138.59000
REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 230.98333
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: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA,PQS
REMARK 350 TOTAL BURIED SURFACE AREA: 5140 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 22250 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 2 0.500000 -0.866025 0.000000 29.34500
REMARK 350 BIOMT2 2 -0.866025 -0.500000 0.000000 50.82703
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 46.19667
REMARK 375
REMARK 375 SPECIAL POSITION
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
REMARK 375 POSITIONS.
REMARK 375
REMARK 375 ATOM RES CSSEQI
REMARK 375 HOH A1002 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A1004 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A1115 LIES ON A SPECIAL POSITION.
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 PRO A 552
REMARK 465 THR A 553
REMARK 465 SER A 554
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 ARG A 335 CG CD NE CZ NH1 NH2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 ARG A 394 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 ARG A 412 CD - NE - CZ ANGL. DEV. = 8.4 DEGREES
REMARK 500 ARG A 436 CD - NE - CZ ANGL. DEV. = 11.7 DEGREES
REMARK 500 ARG A 477 NE - CZ - NH1 ANGL. DEV. = -4.5 DEGREES
REMARK 500 ARG A 515 NE - CZ - NH1 ANGL. DEV. = -3.2 DEGREES
REMARK 500 ASP A 545 CB - CG - OD2 ANGL. DEV. = 6.5 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 SER A 309 -7.55 -148.87
REMARK 500 LEU A 408 83.85 -153.51
REMARK 500 LEU A 462 -74.30 -56.16
REMARK 500 SER A 463 -168.96 -54.53
REMARK 500 SER A 464 37.92 -175.62
REMARK 500 TYR A 526 58.10 -69.55
REMARK 500 SER A 527 12.19 -168.09
REMARK 500 MET A 528 -149.66 -133.01
REMARK 500 CYS A 530 -74.30 -0.99
REMARK 500 LYS A 531 143.78 163.64
REMARK 500 ASN A 532 22.72 -171.39
REMARK 500 VAL A 534 113.39 51.82
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 AIT A 600
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1XP1 RELATED DB: PDB
REMARK 900 RELATED ID: 1XP6 RELATED DB: PDB
REMARK 900 RELATED ID: 1XP9 RELATED DB: PDB
DBREF 1XPC A 307 554 UNP P03372 ESR1_HUMAN 307 554
SEQRES 1 A 248 ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU
SEQRES 2 A 248 LEU ASP ALA GLU PRO PRO ILE LEU TYR SER GLU TYR ASP
SEQRES 3 A 248 PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU
SEQRES 4 A 248 LEU THR ASN LEU ALA ASP ARG GLU LEU VAL HIS MET ILE
SEQRES 5 A 248 ASN TRP ALA LYS ARG VAL PRO GLY PHE VAL ASP LEU THR
SEQRES 6 A 248 LEU HIS ASP GLN VAL HIS LEU LEU GLU CYS ALA TRP LEU
SEQRES 7 A 248 GLU ILE LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU
SEQRES 8 A 248 HIS PRO GLY LYS LEU LEU PHE ALA PRO ASN LEU LEU LEU
SEQRES 9 A 248 ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU
SEQRES 10 A 248 ILE PHE ASP MET LEU LEU ALA THR SER SER ARG PHE ARG
SEQRES 11 A 248 MET MET ASN LEU GLN GLY GLU GLU PHE VAL CYS LEU LYS
SEQRES 12 A 248 SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU
SEQRES 13 A 248 SER SER THR LEU LYS SER LEU GLU GLU LYS ASP HIS ILE
SEQRES 14 A 248 HIS ARG VAL LEU ASP LYS ILE THR ASP THR LEU ILE HIS
SEQRES 15 A 248 LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIS
SEQRES 16 A 248 GLN ARG LEU ALA GLN LEU LEU LEU ILE LEU SER HIS ILE
SEQRES 17 A 248 ARG HIS MET SER ASN LYS GLY MET GLU HIS LEU TYR SER
SEQRES 18 A 248 MET LYS CYS LYS ASN VAL VAL PRO LEU TYR ASP LEU LEU
SEQRES 19 A 248 LEU GLU MET LEU ASP ALA HIS ARG LEU HIS ALA PRO THR
SEQRES 20 A 248 SER
HET AIT A 600 33
HETNAM AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-
HETNAM 2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
HETSYN AIT COMPOUND 19
FORMUL 2 AIT C27 H29 N O4 S
FORMUL 3 HOH *191(H2 O)
HELIX 1 1 THR A 311 GLU A 323 1 13
HELIX 2 2 PRO A 336 ALA A 340 5 5
HELIX 3 3 SER A 341 ARG A 363 1 23
HELIX 4 4 THR A 371 MET A 396 1 26
HELIX 5 5 ARG A 412 CYS A 417 1 6
HELIX 6 6 MET A 421 ASN A 439 1 19
HELIX 7 7 GLN A 441 SER A 456 1 16
HELIX 8 8 GLY A 457 PHE A 461 5 5
HELIX 9 9 THR A 465 ALA A 493 1 29
HELIX 10 10 THR A 496 TYR A 526 1 31
HELIX 11 11 PRO A 535 ASP A 545 1 11
SHEET 1 A 2 LYS A 401 ALA A 405 0
SHEET 2 A 2 LEU A 408 ASP A 411 -1 O LEU A 410 N LEU A 402
SITE 1 AC1 14 LEU A 346 THR A 347 ALA A 350 ASP A 351
SITE 2 AC1 14 GLU A 353 TRP A 383 LEU A 387 ARG A 394
SITE 3 AC1 14 PHE A 404 GLY A 521 HIS A 524 CYS A 530
SITE 4 AC1 14 LYS A 531 HOH A1010
CRYST1 58.690 58.690 277.180 90.00 90.00 120.00 P 65 2 2 12
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 0.017039 0.009837 0.000000 0.00000
SCALE2 0.000000 0.019675 0.000000 0.00000
SCALE3 0.000000 0.000000 0.003608 0.00000
ATOM 1 N ALA A 307 10.626 12.307 8.324 1.00 95.37 N
ATOM 2 CA ALA A 307 9.931 12.549 9.590 1.00 99.26 C
ATOM 3 C ALA A 307 9.351 13.963 9.590 1.00 99.57 C
ATOM 4 O ALA A 307 9.145 14.556 10.646 1.00 92.88 O
ATOM 5 CB ALA A 307 10.878 12.331 10.755 1.00 73.60 C
ATOM 6 N LEU A 308 9.122 14.436 8.376 1.00 99.97 N
ATOM 7 CA LEU A 308 8.854 15.804 7.983 1.00 98.83 C
ATOM 8 C LEU A 308 7.398 16.081 7.628 1.00 94.76 C
ATOM 9 O LEU A 308 7.091 17.149 7.087 1.00 98.13 O
ATOM 10 CB LEU A 308 9.774 16.156 6.791 1.00 96.63 C
ATOM 11 CG LEU A 308 11.155 15.486 6.813 1.00 96.81 C
ATOM 12 CD1 LEU A 308 11.159 14.192 6.015 1.00 86.33 C
ATOM 13 CD2 LEU A 308 12.228 16.417 6.275 1.00 96.08 C
ATOM 14 N SER A 309 6.502 15.156 7.938 1.00 90.66 N
ATOM 15 CA SER A 309 5.058 15.341 7.822 1.00 85.80 C
ATOM 16 C SER A 309 4.357 14.509 8.903 1.00 73.63 C
ATOM 17 O SER A 309 3.151 14.582 9.125 1.00 73.87 O
ATOM 18 CB SER A 309 4.546 14.985 6.431 1.00 88.82 C
ATOM 19 OG SER A 309 3.243 15.491 6.195 1.00 79.71 O
ATOM 20 N LEU A 310 5.167 13.705 9.579 1.00 70.32 N
ATOM 21 CA LEU A 310 4.775 12.959 10.771 1.00 59.22 C
ATOM 22 C LEU A 310 4.456 13.968 11.877 1.00 53.97 C
ATOM 23 O LEU A 310 5.207 14.944 11.985 1.00 48.64 O
ATOM 24 CB LEU A 310 5.907 12.015 11.148 1.00 56.11 C
ATOM 25 CG LEU A 310 5.710 10.552 11.497 1.00 52.93 C
ATOM 26 CD1 LEU A 310 5.058 9.754 10.386 1.00 58.06 C
ATOM 27 CD2 LEU A 310 7.045 9.883 11.824 1.00 51.25 C
ATOM 28 N THR A 311 3.403 13.803 12.667 1.00 48.21 N
ATOM 29 CA THR A 311 3.127 14.683 13.792 1.00 49.89 C
ATOM 30 C THR A 311 4.113 14.425 14.937 1.00 44.85 C
ATOM 31 O THR A 311 4.879 13.474 14.887 1.00 38.47 O
ATOM 32 CB THR A 311 1.736 14.511 14.416 1.00 56.12 C
ATOM 33 OG1 THR A 311 1.602 15.362 15.580 1.00 59.78 O
ATOM 34 CG2 THR A 311 1.560 13.095 14.918 1.00 47.36 C
ATOM 35 N ALA A 312 4.062 15.287 15.952 1.00 42.27 N
ATOM 36 CA ALA A 312 4.927 15.046 17.105 1.00 43.03 C
ATOM 37 C ALA A 312 4.501 13.764 17.800 1.00 41.48 C
ATOM 38 O ALA A 312 5.280 13.007 18.352 1.00 40.61 O
ATOM 39 CB ALA A 312 4.876 16.244 18.033 1.00 49.09 C
ATOM 40 N ASP A 313 3.191 13.497 17.776 1.00 46.52 N
ATOM 41 CA ASP A 313 2.697 12.296 18.444 1.00 50.31 C
ATOM 42 C ASP A 313 3.081 11.020 17.698 1.00 41.77 C
ATOM 43 O ASP A 313 3.236 9.978 18.349 1.00 53.02 O
ATOM 44 CB ASP A 313 1.174 12.350 18.596 1.00 55.48 C
ATOM 45 CG ASP A 313 0.723 12.863 19.954 1.00 66.21 C
ATOM 46 OD1 ASP A 313 0.406 14.072 20.060 1.00 71.00 O
ATOM 47 OD2 ASP A 313 0.689 12.034 20.897 1.00 72.87 O
ATOM 48 N GLN A 314 3.218 11.092 16.384 1.00 46.08 N
ATOM 49 CA GLN A 314 3.595 10.017 15.483 1.00 48.43 C
ATOM 50 C GLN A 314 5.088 9.721 15.597 1.00 41.65 C
ATOM 51 O GLN A 314 5.610 8.612 15.478 1.00 37.40 O
ATOM 52 CB GLN A 314 3.259 10.388 14.034 1.00 52.25 C
ATOM 53 CG GLN A 314 1.854 10.110 13.554 1.00 56.68 C
ATOM 54 CD GLN A 314 1.472 10.791 12.257 1.00 55.23 C
ATOM 55 OE1 GLN A 314 2.244 11.511 11.625 1.00 56.45 O
ATOM 56 NE2 GLN A 314 0.227 10.565 11.819 1.00 69.29 N
ATOM 57 N MET A 315 5.863 10.779 15.849 1.00 39.58 N
ATOM 58 CA MET A 315 7.297 10.566 16.021 1.00 35.42 C
ATOM 59 C MET A 315 7.517 9.762 17.296 1.00 35.53 C
ATOM 60 O MET A 315 8.352 8.853 17.385 1.00 38.17 O
ATOM 61 CB MET A 315 8.022 11.908 16.049 1.00 33.89 C
ATOM 62 CG MET A 315 9.519 11.880 16.265 1.00 32.91 C
ATOM 63 SD MET A 315 10.482 10.965 15.026 1.00 49.04 S
ATOM 64 CE MET A 315 11.114 12.320 14.039 1.00 74.91 C
ATOM 65 N VAL A 316 6.742 10.112 18.330 1.00 38.55 N
ATOM 66 CA VAL A 316 6.989 9.582 19.669 1.00 36.79 C
ATOM 67 C VAL A 316 6.584 8.123 19.732 1.00 39.56 C
ATOM 68 O VAL A 316 7.275 7.273 20.298 1.00 38.46 O
ATOM 69 CB VAL A 316 6.238 10.361 20.766 1.00 41.13 C
ATOM 70 CG1 VAL A 316 6.232 9.557 22.058 1.00 44.25 C
ATOM 71 CG2 VAL A 316 6.854 11.723 20.996 1.00 37.55 C
ATOM 72 N SER A 317 5.431 7.836 19.112 1.00 38.58 N
ATOM 73 CA SER A 317 5.076 6.410 19.106 1.00 42.84 C
ATOM 74 C SER A 317 5.964 5.626 18.150 1.00 40.85 C
ATOM 75 O SER A 317 6.262 4.453 18.405 1.00 43.53 O
ATOM 76 CB SER A 317 3.591 6.218 18.796 1.00 46.21 C
ATOM 77 OG SER A 317 3.397 4.816 18.593 1.00 64.40 O
ATOM 78 N ALA A 318 6.434 6.205 17.041 1.00 38.42 N
ATOM 79 CA ALA A 318 7.360 5.421 16.218 1.00 36.69 C
ATOM 80 C ALA A 318 8.623 5.053 16.988 1.00 35.03 C
ATOM 81 O ALA A 318 9.083 3.923 16.908 1.00 37.28 O
ATOM 82 CB ALA A 318 7.781 6.196 14.993 1.00 38.63 C
ATOM 83 N LEU A 319 9.137 6.053 17.703 1.00 31.57 N
ATOM 84 CA LEU A 319 10.350 5.887 18.507 1.00 32.17 C
ATOM 85 C LEU A 319 10.157 4.923 19.674 1.00 29.09 C
ATOM 86 O LEU A 319 11.022 4.114 20.057 1.00 34.13 O
ATOM 87 CB LEU A 319 10.824 7.267 18.981 1.00 34.69 C
ATOM 88 CG LEU A 319 11.414 8.194 17.925 1.00 31.00 C
ATOM 89 CD1 LEU A 319 11.962 9.482 18.554 1.00 32.55 C
ATOM 90 CD2 LEU A 319 12.493 7.471 17.132 1.00 39.26 C
ATOM 91 N LEU A 320 9.002 4.958 20.331 1.00 36.93 N
ATOM 92 CA LEU A 320 8.715 4.011 21.409 1.00 38.03 C
ATOM 93 C LEU A 320 8.565 2.599 20.830 1.00 39.09 C
ATOM 94 O LEU A 320 8.948 1.638 21.498 1.00 44.31 O
ATOM 95 CB LEU A 320 7.467 4.391 22.208 1.00 38.07 C
ATOM 96 CG LEU A 320 7.440 5.726 22.956 1.00 41.17 C
ATOM 97 CD1 LEU A 320 6.077 5.962 23.605 1.00 44.01 C
ATOM 98 CD2 LEU A 320 8.527 5.824 24.015 1.00 36.97 C
ATOM 99 N ASP A 321 8.023 2.474 19.624 1.00 38.22 N
ATOM 100 CA ASP A 321 7.798 1.189 18.967 1.00 42.86 C
ATOM 101 C ASP A 321 9.130 0.559 18.543 1.00 41.29 C
ATOM 102 O ASP A 321 9.300 -0.656 18.435 1.00 50.58 O
ATOM 103 CB ASP A 321 6.908 1.328 17.734 1.00 48.90 C
ATOM 104 CG ASP A 321 5.440 1.579 17.914 1.00 53.50 C
ATOM 105 OD1 ASP A 321 4.909 1.414 19.034 1.00 62.29 O
ATOM 106 OD2 ASP A 321 4.756 1.941 16.916 1.00 64.39 O
ATOM 107 N ALA A 322 10.119 1.418 18.302 1.00 38.72 N
ATOM 108 CA ALA A 322 11.388 0.946 17.756 1.00 36.32 C
ATOM 109 C ALA A 322 12.386 0.457 18.790 1.00 37.71 C
ATOM 110 O ALA A 322 13.439 -0.082 18.444 1.00 35.72 O
ATOM 111 CB ALA A 322 11.971 2.108 16.952 1.00 32.18 C
ATOM 112 N GLU A 323 12.113 0.655 20.068 1.00 39.29 N
ATOM 113 CA GLU A 323 13.067 0.379 21.135 1.00 33.65 C
ATOM 114 C GLU A 323 13.602 -1.045 21.063 1.00 30.23 C
ATOM 115 O GLU A 323 12.854 -1.999 20.816 1.00 38.26 O
ATOM 116 CB GLU A 323 12.404 0.621 22.496 1.00 32.20 C
ATOM 117 CG GLU A 323 12.472 2.069 22.959 1.00 39.92 C
ATOM 118 CD GLU A 323 13.903 2.494 23.278 1.00 38.81 C
ATOM 119 OE1 GLU A 323 14.592 3.024 22.380 1.00 32.07 O
ATOM 120 OE2 GLU A 323 14.309 2.280 24.439 1.00 39.65 O
ATOM 121 N PRO A 324 14.901 -1.195 21.279 1.00 28.90 N
ATOM 122 CA PRO A 324 15.462 -2.543 21.307 1.00 28.11 C
ATOM 123 C PRO A 324 15.155 -3.258 22.626 1.00 26.93 C
ATOM 124 O PRO A 324 14.752 -2.659 23.632 1.00 29.50 O
ATOM 125 CB PRO A 324 16.951 -2.239 21.218 1.00 26.24 C
ATOM 126 CG PRO A 324 17.093 -0.909 21.906 1.00 26.42 C
ATOM 127 CD PRO A 324 15.899 -0.118 21.504 1.00 28.21 C
ATOM 128 N PRO A 325 15.365 -4.573 22.637 1.00 27.32 N
ATOM 129 CA PRO A 325 15.121 -5.346 23.843 1.00 30.95 C
ATOM 130 C PRO A 325 16.265 -5.185 24.844 1.00 29.17 C
ATOM 131 O PRO A 325 17.369 -4.773 24.489 1.00 30.79 O
ATOM 132 CB PRO A 325 15.048 -6.792 23.339 1.00 30.97 C
ATOM 133 CG PRO A 325 15.822 -6.797 22.066 1.00 31.14 C
ATOM 134 CD PRO A 325 15.855 -5.390 21.526 1.00 28.88 C
ATOM 135 N ILE A 326 15.962 -5.513 26.099 1.00 30.85 N
ATOM 136 CA ILE A 326 16.984 -5.579 27.130 1.00 31.95 C
ATOM 137 C ILE A 326 17.603 -6.976 27.147 1.00 30.15 C
ATOM 138 O ILE A 326 16.924 -7.975 27.388 1.00 33.51 O
ATOM 139 CB ILE A 326 16.402 -5.225 28.508 1.00 33.66 C
ATOM 140 CG1 ILE A 326 15.852 -3.807 28.574 1.00 37.94 C
ATOM 141 CG2 ILE A 326 17.451 -5.468 29.581 1.00 42.17 C
ATOM 142 CD1 ILE A 326 14.347 -3.702 28.755 1.00 50.70 C
ATOM 143 N LEU A 327 18.895 -7.037 26.856 1.00 26.43 N
ATOM 144 CA LEU A 327 19.590 -8.308 26.765 1.00 24.46 C
ATOM 145 C LEU A 327 20.231 -8.731 28.076 1.00 25.23 C
ATOM 146 O LEU A 327 20.509 -7.925 28.935 1.00 35.12 O
ATOM 147 CB LEU A 327 20.655 -8.224 25.670 1.00 26.69 C
ATOM 148 CG LEU A 327 20.078 -7.808 24.303 1.00 24.35 C
ATOM 149 CD1 LEU A 327 21.184 -7.863 23.261 1.00 32.54 C
ATOM 150 CD2 LEU A 327 18.915 -8.700 23.915 1.00 31.69 C
ATOM 151 N TYR A 328 20.476 -10.040 28.178 1.00 30.11 N
ATOM 152 CA TYR A 328 21.142 -10.558 29.356 1.00 31.15 C
ATOM 153 C TYR A 328 22.622 -10.829 29.134 1.00 32.48 C
ATOM 154 O TYR A 328 23.087 -11.129 28.031 1.00 30.68 O
ATOM 155 CB TYR A 328 20.432 -11.860 29.780 1.00 36.62 C
ATOM 156 CG TYR A 328 19.201 -11.552 30.620 1.00 38.93 C
ATOM 157 CD1 TYR A 328 18.008 -11.128 30.049 1.00 43.23 C
ATOM 158 CD2 TYR A 328 19.260 -11.686 31.995 1.00 39.42 C
ATOM 159 CE1 TYR A 328 16.890 -10.848 30.814 1.00 43.14 C
ATOM 160 CE2 TYR A 328 18.159 -11.409 32.763 1.00 41.45 C
ATOM 161 CZ TYR A 328 16.990 -10.993 32.175 1.00 44.06 C
ATOM 162 OH TYR A 328 15.921 -10.726 32.996 1.00 51.16 O
ATOM 163 N SER A 329 23.374 -10.743 30.243 1.00 33.84 N
ATOM 164 CA SER A 329 24.757 -11.189 30.238 1.00 35.88 C
ATOM 165 C SER A 329 24.743 -12.718 30.113 1.00 37.15 C
ATOM 166 O SER A 329 23.838 -13.359 30.653 1.00 39.99 O
ATOM 167 CB SER A 329 25.543 -10.785 31.479 1.00 35.04 C
ATOM 168 OG SER A 329 26.918 -11.116 31.380 1.00 36.00 O
ATOM 169 N GLU A 330 25.742 -13.228 29.423 1.00 34.97 N
ATOM 170 CA GLU A 330 25.950 -14.648 29.242 1.00 40.89 C
ATOM 171 C GLU A 330 27.142 -15.111 30.074 1.00 38.90 C
ATOM 172 O GLU A 330 28.287 -15.146 29.622 1.00 47.57 O
ATOM 173 CB GLU A 330 26.185 -15.000 27.782 1.00 51.80 C
ATOM 174 CG GLU A 330 24.994 -15.664 27.111 1.00 63.98 C
ATOM 175 CD GLU A 330 25.253 -15.868 25.625 1.00 70.24 C
ATOM 176 OE1 GLU A 330 25.603 -17.002 25.229 1.00 71.89 O
ATOM 177 OE2 GLU A 330 25.107 -14.870 24.885 1.00 85.62 O
ATOM 178 N TYR A 331 26.800 -15.459 31.299 1.00 42.57 N
ATOM 179 CA TYR A 331 27.702 -16.197 32.172 1.00 46.31 C
ATOM 180 C TYR A 331 26.814 -17.234 32.849 1.00 47.68 C
ATOM 181 O TYR A 331 25.602 -16.994 32.946 1.00 50.63 O
ATOM 182 CB TYR A 331 28.446 -15.312 33.170 1.00 51.36 C
ATOM 183 CG TYR A 331 27.492 -14.632 34.121 1.00 54.29 C
ATOM 184 CD1 TYR A 331 27.251 -15.162 35.371 1.00 57.53 C
ATOM 185 CD2 TYR A 331 26.834 -13.462 33.761 1.00 54.55 C
ATOM 186 CE1 TYR A 331 26.383 -14.565 36.261 1.00 59.27 C
ATOM 187 CE2 TYR A 331 25.958 -12.858 34.656 1.00 55.12 C
ATOM 188 CZ TYR A 331 25.733 -13.411 35.898 1.00 57.30 C
ATOM 189 OH TYR A 331 24.870 -12.815 36.793 1.00 62.42 O
ATOM 190 N ASP A 332 27.394 -18.335 33.298 1.00 52.09 N
ATOM 191 CA ASP A 332 26.571 -19.298 34.049 1.00 50.68 C
ATOM 192 C ASP A 332 26.469 -18.813 35.496 1.00 46.42 C
ATOM 193 O ASP A 332 27.467 -18.675 36.197 1.00 44.80 O
ATOM 194 CB ASP A 332 27.162 -20.693 33.902 1.00 57.32 C
ATOM 195 CG ASP A 332 26.209 -21.778 34.368 1.00 64.21 C
ATOM 196 OD1 ASP A 332 25.305 -21.430 35.163 1.00 68.16 O
ATOM 197 OD2 ASP A 332 26.357 -22.949 33.949 1.00 81.65 O
ATOM 198 N PRO A 333 25.237 -18.528 35.906 1.00 46.16 N
ATOM 199 CA PRO A 333 24.910 -18.012 37.228 1.00 44.66 C
ATOM 200 C PRO A 333 24.936 -19.100 38.290 1.00 43.14 C
ATOM 201 O PRO A 333 24.709 -18.890 39.473 1.00 41.28 O
ATOM 202 CB PRO A 333 23.466 -17.509 37.042 1.00 45.24 C
ATOM 203 CG PRO A 333 22.913 -18.504 36.064 1.00 48.76 C
ATOM 204 CD PRO A 333 24.029 -18.683 35.063 1.00 50.14 C
ATOM 205 N THR A 334 25.229 -20.320 37.830 1.00 38.63 N
ATOM 206 CA THR A 334 25.462 -21.353 38.830 1.00 41.11 C
ATOM 207 C THR A 334 26.955 -21.384 39.157 1.00 44.47 C
ATOM 208 O THR A 334 27.305 -22.151 40.061 1.00 55.84 O
ATOM 209 CB THR A 334 24.936 -22.736 38.406 1.00 41.64 C
ATOM 210 OG1 THR A 334 25.702 -23.326 37.350 1.00 47.42 O
ATOM 211 CG2 THR A 334 23.517 -22.599 37.846 1.00 48.76 C
ATOM 212 N ARG A 335 27.799 -20.608 38.495 1.00 47.42 N
ATOM 213 CA ARG A 335 29.253 -20.663 38.678 1.00 49.72 C
ATOM 214 C ARG A 335 29.815 -19.435 39.379 1.00 47.88 C
ATOM 215 O ARG A 335 29.145 -18.399 39.398 1.00 50.96 O
ATOM 216 CB ARG A 335 29.900 -20.847 37.306 1.00 52.92 C
ATOM 217 N PRO A 336 31.012 -19.486 39.972 1.00 48.70 N
ATOM 218 CA PRO A 336 31.544 -18.331 40.712 1.00 53.07 C
ATOM 219 C PRO A 336 31.824 -17.122 39.825 1.00 57.57 C
ATOM 220 O PRO A 336 31.772 -17.225 38.606 1.00 57.27 O
ATOM 221 CB PRO A 336 32.858 -18.831 41.322 1.00 53.96 C
ATOM 222 CG PRO A 336 33.199 -20.082 40.615 1.00 52.15 C
ATOM 223 CD PRO A 336 31.933 -20.621 40.011 1.00 48.34 C
ATOM 224 N PHE A 337 32.123 -15.974 40.432 1.00 67.41 N
ATOM 225 CA PHE A 337 32.345 -14.727 39.709 1.00 64.88 C
ATOM 226 C PHE A 337 33.816 -14.380 39.523 1.00 66.44 C
ATOM 227 O PHE A 337 34.200 -13.648 38.603 1.00 62.92 O
ATOM 228 CB PHE A 337 31.636 -13.577 40.441 1.00 67.33 C
ATOM 229 CG PHE A 337 31.272 -12.439 39.495 1.00 62.60 C
ATOM 230 CD1 PHE A 337 30.619 -12.707 38.304 1.00 56.89 C
ATOM 231 CD2 PHE A 337 31.591 -11.128 39.809 1.00 62.67 C
ATOM 232 CE1 PHE A 337 30.289 -11.690 37.425 1.00 62.99 C
ATOM 233 CE2 PHE A 337 31.265 -10.105 38.930 1.00 67.03 C
ATOM 234 CZ PHE A 337 30.617 -10.380 37.738 1.00 65.63 C
ATOM 235 N SER A 338 34.691 -14.893 40.385 1.00 69.06 N
ATOM 236 CA SER A 338 36.112 -14.552 40.346 1.00 67.82 C
ATOM 237 C SER A 338 36.804 -14.969 39.046 1.00 67.15 C
ATOM 238 O SER A 338 37.889 -14.473 38.730 1.00 73.94 O
ATOM 239 CB SER A 338 36.817 -15.199 41.544 1.00 65.96 C
ATOM 240 OG SER A 338 35.898 -15.882 42.378 1.00 81.50 O
ATOM 241 N GLU A 339 36.136 -15.870 38.351 1.00 61.18 N
ATOM 242 CA GLU A 339 36.493 -16.575 37.150 1.00 62.82 C
ATOM 243 C GLU A 339 35.945 -15.953 35.878 1.00 59.88 C
ATOM 244 O GLU A 339 36.301 -16.390 34.783 1.00 65.94 O
ATOM 245 CB GLU A 339 35.931 -18.004 37.214 1.00 68.26 C
ATOM 246 CG GLU A 339 36.853 -19.027 36.560 1.00 75.34 C
ATOM 247 CD GLU A 339 36.353 -20.426 36.890 1.00 79.12 C
ATOM 248 OE1 GLU A 339 35.139 -20.522 37.192 1.00 86.23 O
ATOM 249 OE2 GLU A 339 37.157 -21.378 36.848 1.00 83.25 O
ATOM 250 N ALA A 340 35.065 -14.956 35.992 1.00 57.81 N
ATOM 251 CA ALA A 340 34.559 -14.383 34.736 1.00 58.79 C
ATOM 252 C ALA A 340 35.362 -13.139 34.373 1.00 57.39 C
ATOM 253 O ALA A 340 35.628 -12.314 35.263 1.00 62.66 O
ATOM 254 CB ALA A 340 33.076 -14.068 34.839 1.00 62.26 C
ATOM 255 N SER A 341 35.730 -13.034 33.087 1.00 46.68 N
ATOM 256 CA SER A 341 36.418 -11.826 32.643 1.00 37.20 C
ATOM 257 C SER A 341 35.336 -10.738 32.516 1.00 37.00 C
ATOM 258 O SER A 341 34.447 -10.908 31.684 1.00 34.04 O
ATOM 259 CB SER A 341 37.181 -11.964 31.335 1.00 40.71 C
ATOM 260 OG SER A 341 37.353 -10.683 30.725 1.00 55.18 O
ATOM 261 N MET A 342 35.467 -9.723 33.381 1.00 37.41 N
ATOM 262 CA MET A 342 34.484 -8.644 33.350 1.00 35.34 C
ATOM 263 C MET A 342 34.558 -8.052 31.945 1.00 36.85 C
ATOM 264 O MET A 342 33.506 -7.912 31.330 1.00 34.42 O
ATOM 265 CB MET A 342 34.662 -7.585 34.431 1.00 39.66 C
ATOM 266 CG MET A 342 33.502 -6.579 34.570 1.00 40.69 C
ATOM 267 SD MET A 342 33.378 -6.063 36.305 1.00 71.05 S
ATOM 268 CE MET A 342 32.779 -7.585 37.045 1.00 91.90 C
ATOM 269 N MET A 343 35.749 -7.745 31.432 1.00 36.96 N
ATOM 270 CA MET A 343 35.719 -7.134 30.085 1.00 39.22 C
ATOM 271 C MET A 343 35.183 -8.078 29.021 1.00 36.94 C
ATOM 272 O MET A 343 34.602 -7.557 28.048 1.00 32.46 O
ATOM 273 CB MET A 343 37.096 -6.611 29.678 1.00 43.58 C
ATOM 274 CG MET A 343 37.125 -5.780 28.419 1.00 46.33 C
ATOM 275 SD MET A 343 36.080 -4.310 28.436 1.00 72.28 S
ATOM 276 CE MET A 343 36.381 -3.695 30.082 1.00 84.36 C
ATOM 277 N GLY A 344 35.340 -9.396 29.157 1.00 31.91 N
ATOM 278 CA GLY A 344 34.774 -10.338 28.195 1.00 30.77 C
ATOM 279 C GLY A 344 33.250 -10.331 28.275 1.00 28.39 C
ATOM 280 O GLY A 344 32.566 -10.299 27.244 1.00 32.82 O
ATOM 281 N LEU A 345 32.714 -10.339 29.492 1.00 30.63 N
ATOM 282 CA LEU A 345 31.284 -10.204 29.730 1.00 27.53 C
ATOM 283 C LEU A 345 30.722 -8.917 29.134 1.00 28.33 C
ATOM 284 O LEU A 345 29.711 -8.963 28.416 1.00 27.82 O
ATOM 285 CB LEU A 345 30.984 -10.249 31.235 1.00 26.25 C
ATOM 286 CG LEU A 345 30.948 -11.655 31.834 1.00 34.56 C
ATOM 287 CD1 LEU A 345 30.527 -11.570 33.289 1.00 35.43 C
ATOM 288 CD2 LEU A 345 30.021 -12.563 31.036 1.00 42.80 C
ATOM 289 N LEU A 346 31.345 -7.786 29.412 1.00 27.43 N
ATOM 290 CA LEU A 346 30.913 -6.494 28.860 1.00 25.89 C
ATOM 291 C LEU A 346 31.045 -6.462 27.344 1.00 25.27 C
ATOM 292 O LEU A 346 30.149 -6.008 26.618 1.00 27.53 O
ATOM 293 CB LEU A 346 31.692 -5.325 29.484 1.00 25.10 C
ATOM 294 CG LEU A 346 31.532 -5.209 31.019 1.00 27.44 C
ATOM 295 CD1 LEU A 346 32.305 -4.040 31.610 1.00 26.98 C
ATOM 296 CD2 LEU A 346 30.054 -5.082 31.382 1.00 31.45 C
ATOM 297 N THR A 347 32.170 -6.955 26.806 1.00 27.07 N
ATOM 298 CA THR A 347 32.319 -6.893 25.337 1.00 25.89 C
ATOM 299 C THR A 347 31.307 -7.745 24.611 1.00 25.50 C
ATOM 300 O THR A 347 30.763 -7.372 23.571 1.00 25.38 O
ATOM 301 CB THR A 347 33.752 -7.331 24.985 1.00 25.94 C
ATOM 302 OG1 THR A 347 34.614 -6.355 25.586 1.00 30.77 O
ATOM 303 CG2 THR A 347 34.052 -7.318 23.508 1.00 31.54 C
ATOM 304 N ASN A 348 31.037 -8.938 25.157 1.00 27.66 N
ATOM 305 CA ASN A 348 30.048 -9.817 24.517 1.00 28.73 C
ATOM 306 C ASN A 348 28.658 -9.193 24.528 1.00 27.38 C
ATOM 307 O ASN A 348 27.963 -9.265 23.513 1.00 25.96 O
ATOM 308 CB ASN A 348 30.061 -11.203 25.190 1.00 33.68 C
ATOM 309 CG ASN A 348 31.261 -11.990 24.694 1.00 41.01 C
ATOM 310 OD1 ASN A 348 31.373 -12.292 23.502 1.00 55.46 O
ATOM 311 ND2 ASN A 348 32.160 -12.337 25.609 1.00 54.46 N
ATOM 312 N LEU A 349 28.260 -8.585 25.642 1.00 27.12 N
ATOM 313 CA LEU A 349 27.013 -7.854 25.775 1.00 25.21 C
ATOM 314 C LEU A 349 26.934 -6.757 24.724 1.00 23.16 C
ATOM 315 O LEU A 349 25.948 -6.704 23.971 1.00 24.82 O
ATOM 316 CB LEU A 349 26.882 -7.215 27.164 1.00 26.06 C
ATOM 317 CG LEU A 349 25.531 -6.522 27.369 1.00 28.70 C
ATOM 318 CD1 LEU A 349 24.388 -7.500 27.158 1.00 29.17 C
ATOM 319 CD2 LEU A 349 25.432 -5.885 28.744 1.00 30.95 C
ATOM 320 N ALA A 350 27.974 -5.923 24.663 1.00 25.23 N
ATOM 321 CA ALA A 350 27.999 -4.818 23.691 1.00 26.53 C
ATOM 322 C ALA A 350 27.904 -5.276 22.241 1.00 23.47 C
ATOM 323 O ALA A 350 27.191 -4.704 21.401 1.00 22.73 O
ATOM 324 CB ALA A 350 29.272 -4.007 23.915 1.00 23.16 C
ATOM 325 N ASP A 351 28.623 -6.348 21.894 1.00 21.46 N
ATOM 326 CA ASP A 351 28.525 -6.888 20.528 1.00 22.65 C
ATOM 327 C ASP A 351 27.104 -7.331 20.195 1.00 21.07 C
ATOM 328 O ASP A 351 26.510 -7.172 19.131 1.00 22.99 O
ATOM 329 CB ASP A 351 29.516 -8.032 20.417 1.00 26.61 C
ATOM 330 CG ASP A 351 30.972 -7.623 20.328 1.00 30.58 C
ATOM 331 OD1 ASP A 351 31.250 -6.438 20.051 1.00 31.41 O
ATOM 332 OD2 ASP A 351 31.823 -8.522 20.542 1.00 30.96 O
ATOM 333 N ARG A 352 26.428 -7.947 21.163 1.00 23.10 N
ATOM 334 CA ARG A 352 25.055 -8.435 20.955 1.00 23.85 C
ATOM 335 C ARG A 352 24.087 -7.264 20.805 1.00 23.47 C
ATOM 336 O ARG A 352 23.132 -7.309 20.007 1.00 28.07 O
ATOM 337 CB ARG A 352 24.681 -9.403 22.083 1.00 28.97 C
ATOM 338 CG ARG A 352 24.837 -10.867 21.717 1.00 31.58 C
ATOM 339 CD ARG A 352 24.258 -11.819 22.765 1.00 37.06 C
ATOM 340 NE ARG A 352 25.012 -11.693 24.004 1.00 33.53 N
ATOM 341 CZ ARG A 352 24.426 -11.435 25.176 1.00 36.53 C
ATOM 342 NH1 ARG A 352 23.111 -11.293 25.190 1.00 37.09 N
ATOM 343 NH2 ARG A 352 25.208 -11.333 26.246 1.00 39.76 N
ATOM 344 N GLU A 353 24.316 -6.180 21.537 1.00 22.73 N
ATOM 345 CA GLU A 353 23.424 -5.015 21.487 1.00 23.30 C
ATOM 346 C GLU A 353 23.512 -4.310 20.151 1.00 21.84 C
ATOM 347 O GLU A 353 22.544 -3.717 19.649 1.00 24.97 O
ATOM 348 CB GLU A 353 23.796 -4.056 22.610 1.00 24.69 C
ATOM 349 CG GLU A 353 23.090 -4.447 23.934 1.00 27.05 C
ATOM 350 CD GLU A 353 23.293 -3.285 24.882 1.00 29.46 C
ATOM 351 OE1 GLU A 353 22.480 -2.340 24.902 1.00 38.92 O
ATOM 352 OE2 GLU A 353 24.307 -3.294 25.592 1.00 33.66 O
ATOM 353 N LEU A 354 24.707 -4.379 19.583 1.00 22.42 N
ATOM 354 CA LEU A 354 24.956 -3.677 18.322 1.00 24.21 C
ATOM 355 C LEU A 354 24.039 -4.171 17.224 1.00 25.29 C
ATOM 356 O LEU A 354 23.554 -3.444 16.354 1.00 25.60 O
ATOM 357 CB LEU A 354 26.447 -3.834 17.917 1.00 22.21 C
ATOM 358 CG LEU A 354 26.792 -3.078 16.634 1.00 24.26 C
ATOM 359 CD1 LEU A 354 26.746 -1.570 16.833 1.00 26.65 C
ATOM 360 CD2 LEU A 354 28.163 -3.490 16.093 1.00 25.64 C
ATOM 361 N VAL A 355 23.781 -5.477 17.218 1.00 28.12 N
ATOM 362 CA VAL A 355 22.946 -6.052 16.162 1.00 26.93 C
ATOM 363 C VAL A 355 21.545 -5.449 16.248 1.00 24.40 C
ATOM 364 O VAL A 355 20.944 -5.043 15.262 1.00 29.77 O
ATOM 365 CB VAL A 355 22.885 -7.580 16.282 1.00 30.13 C
ATOM 366 CG1 VAL A 355 22.165 -8.165 15.084 1.00 33.68 C
ATOM 367 CG2 VAL A 355 24.283 -8.185 16.417 1.00 29.72 C
ATOM 368 N HIS A 356 21.031 -5.400 17.476 1.00 23.50 N
ATOM 369 CA HIS A 356 19.726 -4.803 17.720 1.00 22.21 C
ATOM 370 C HIS A 356 19.757 -3.303 17.465 1.00 23.71 C
ATOM 371 O HIS A 356 18.742 -2.716 17.074 1.00 27.29 O
ATOM 372 CB HIS A 356 19.281 -5.088 19.164 1.00 23.82 C
ATOM 373 CG HIS A 356 19.059 -6.559 19.411 1.00 25.25 C
ATOM 374 ND1 HIS A 356 17.886 -7.198 19.076 1.00 28.48 N
ATOM 375 CD2 HIS A 356 19.845 -7.504 19.963 1.00 23.77 C
ATOM 376 CE1 HIS A 356 17.975 -8.479 19.422 1.00 28.23 C
ATOM 377 NE2 HIS A 356 19.159 -8.694 19.960 1.00 23.29 N
ATOM 378 N MET A 357 20.896 -2.638 17.679 1.00 23.01 N
ATOM 379 CA MET A 357 20.949 -1.201 17.396 1.00 23.22 C
ATOM 380 C MET A 357 20.684 -0.916 15.927 1.00 24.40 C
ATOM 381 O MET A 357 20.046 0.070 15.558 1.00 26.27 O
ATOM 382 CB MET A 357 22.328 -0.670 17.778 1.00 21.49 C
ATOM 383 CG MET A 357 22.447 0.831 17.615 1.00 21.15 C
ATOM 384 SD MET A 357 24.090 1.430 17.981 1.00 23.21 S
ATOM 385 CE MET A 357 24.314 0.783 19.644 1.00 26.98 C
ATOM 386 N ILE A 358 21.180 -1.777 15.031 1.00 26.56 N
ATOM 387 CA ILE A 358 20.967 -1.571 13.593 1.00 28.52 C
ATOM 388 C ILE A 358 19.495 -1.631 13.213 1.00 28.36 C
ATOM 389 O ILE A 358 18.928 -0.881 12.423 1.00 27.50 O
ATOM 390 CB ILE A 358 21.710 -2.659 12.806 1.00 32.96 C
ATOM 391 CG1 ILE A 358 23.237 -2.539 12.881 1.00 36.05 C
ATOM 392 CG2 ILE A 358 21.189 -2.698 11.381 1.00 36.99 C
ATOM 393 CD1 ILE A 358 23.830 -1.648 11.822 1.00 39.53 C
ATOM 394 N ASN A 359 18.803 -2.585 13.834 1.00 26.56 N
ATOM 395 CA ASN A 359 17.369 -2.729 13.596 1.00 29.78 C
ATOM 396 C ASN A 359 16.603 -1.514 14.106 1.00 26.41 C
ATOM 397 O ASN A 359 15.685 -1.071 13.446 1.00 32.23 O
ATOM 398 CB ASN A 359 16.866 -3.988 14.305 1.00 36.45 C
ATOM 399 CG ASN A 359 17.554 -5.224 13.743 1.00 41.53 C
ATOM 400 OD1 ASN A 359 18.212 -5.176 12.689 1.00 55.34 O
ATOM 401 ND2 ASN A 359 17.375 -6.300 14.485 1.00 49.60 N
ATOM 402 N TRP A 360 17.023 -1.042 15.286 1.00 26.67 N
ATOM 403 CA TRP A 360 16.419 0.166 15.846 1.00 26.13 C
ATOM 404 C TRP A 360 16.615 1.344 14.898 1.00 26.15 C
ATOM 405 O TRP A 360 15.674 2.045 14.527 1.00 28.83 O
ATOM 406 CB TRP A 360 17.065 0.384 17.210 1.00 24.35 C
ATOM 407 CG TRP A 360 16.811 1.760 17.728 1.00 23.99 C
ATOM 408 CD1 TRP A 360 15.682 2.252 18.305 1.00 25.90 C
ATOM 409 CD2 TRP A 360 17.760 2.823 17.687 1.00 26.10 C
ATOM 410 NE1 TRP A 360 15.893 3.577 18.635 1.00 27.46 N
ATOM 411 CE2 TRP A 360 17.152 3.946 18.263 1.00 25.97 C
ATOM 412 CE3 TRP A 360 19.075 2.917 17.218 1.00 27.77 C
ATOM 413 CZ2 TRP A 360 17.810 5.172 18.385 1.00 25.41 C
ATOM 414 CZ3 TRP A 360 19.727 4.132 17.340 1.00 23.95 C
ATOM 415 CH2 TRP A 360 19.098 5.238 17.914 1.00 23.36 C
ATOM 416 N ALA A 361 17.863 1.564 14.472 1.00 25.14 N
ATOM 417 CA ALA A 361 18.187 2.723 13.634 1.00 22.95 C
ATOM 418 C ALA A 361 17.309 2.774 12.382 1.00 25.18 C
ATOM 419 O ALA A 361 16.850 3.828 11.935 1.00 27.61 O
ATOM 420 CB ALA A 361 19.654 2.732 13.221 1.00 20.73 C
ATOM 421 N LYS A 362 17.070 1.595 11.805 1.00 28.52 N
ATOM 422 CA LYS A 362 16.273 1.521 10.574 1.00 26.49 C
ATOM 423 C LYS A 362 14.843 1.961 10.835 1.00 29.07 C
ATOM 424 O LYS A 362 14.106 2.348 9.906 1.00 31.18 O
ATOM 425 CB LYS A 362 16.363 0.096 10.001 1.00 33.30 C
ATOM 426 CG LYS A 362 17.792 -0.290 9.624 1.00 35.74 C
ATOM 427 CD LYS A 362 17.811 -1.366 8.557 1.00 41.66 C
ATOM 428 CE LYS A 362 18.015 -2.740 9.169 1.00 46.72 C
ATOM 429 NZ LYS A 362 17.876 -3.837 8.171 1.00 71.88 N
ATOM 430 N ARG A 363 14.417 1.924 12.088 1.00 29.34 N
ATOM 431 CA ARG A 363 13.070 2.352 12.423 1.00 31.72 C
ATOM 432 C ARG A 363 13.030 3.787 12.925 1.00 31.23 C
ATOM 433 O ARG A 363 11.934 4.294 13.169 1.00 34.50 O
ATOM 434 CB ARG A 363 12.476 1.427 13.490 1.00 31.79 C
ATOM 435 CG ARG A 363 12.107 0.055 12.966 1.00 41.80 C
ATOM 436 CD ARG A 363 11.498 -0.814 14.056 1.00 47.11 C
ATOM 437 NE ARG A 363 10.136 -0.412 14.416 1.00 51.45 N
ATOM 438 CZ ARG A 363 9.292 -1.118 15.162 1.00 46.16 C
ATOM 439 NH1 ARG A 363 9.653 -2.298 15.647 1.00 45.69 N
ATOM 440 NH2 ARG A 363 8.066 -0.664 15.436 1.00 48.05 N
ATOM 441 N VAL A 364 14.162 4.456 13.097 1.00 30.95 N
ATOM 442 CA VAL A 364 14.135 5.892 13.388 1.00 28.74 C
ATOM 443 C VAL A 364 13.624 6.613 12.152 1.00 30.12 C
ATOM 444 O VAL A 364 14.236 6.426 11.093 1.00 29.15 O
ATOM 445 CB VAL A 364 15.527 6.394 13.790 1.00 26.74 C
ATOM 446 CG1 VAL A 364 15.632 7.916 13.865 1.00 28.72 C
ATOM 447 CG2 VAL A 364 15.901 5.796 15.142 1.00 30.43 C
ATOM 448 N PRO A 365 12.554 7.389 12.235 1.00 30.96 N
ATOM 449 CA PRO A 365 12.051 8.150 11.093 1.00 32.05 C
ATOM 450 C PRO A 365 13.146 8.958 10.405 1.00 31.06 C
ATOM 451 O PRO A 365 13.851 9.718 11.068 1.00 31.78 O
ATOM 452 CB PRO A 365 11.059 9.129 11.739 1.00 33.88 C
ATOM 453 CG PRO A 365 10.525 8.314 12.883 1.00 33.60 C
ATOM 454 CD PRO A 365 11.736 7.619 13.438 1.00 31.71 C
ATOM 455 N GLY A 366 13.228 8.750 9.083 1.00 34.14 N
ATOM 456 CA GLY A 366 14.182 9.432 8.232 1.00 33.38 C
ATOM 457 C GLY A 366 15.480 8.697 8.008 1.00 29.70 C
ATOM 458 O GLY A 366 16.163 8.937 7.004 1.00 32.91 O
ATOM 459 N PHE A 367 15.887 7.794 8.897 1.00 30.44 N
ATOM 460 CA PHE A 367 17.191 7.167 8.734 1.00 31.14 C
ATOM 461 C PHE A 367 17.315 6.386 7.437 1.00 31.80 C
ATOM 462 O PHE A 367 18.334 6.510 6.747 1.00 33.65 O
ATOM 463 CB PHE A 367 17.471 6.245 9.923 1.00 30.88 C
ATOM 464 CG PHE A 367 18.913 5.754 9.998 1.00 29.31 C
ATOM 465 CD1 PHE A 367 19.932 6.593 10.425 1.00 28.01 C
ATOM 466 CD2 PHE A 367 19.210 4.446 9.646 1.00 30.12 C
ATOM 467 CE1 PHE A 367 21.238 6.137 10.491 1.00 27.16 C
ATOM 468 CE2 PHE A 367 20.516 3.994 9.721 1.00 30.18 C
ATOM 469 CZ PHE A 367 21.525 4.820 10.170 1.00 28.71 C
ATOM 470 N VAL A 368 16.323 5.560 7.079 1.00 32.44 N
ATOM 471 CA VAL A 368 16.587 4.664 5.948 1.00 36.86 C
ATOM 472 C VAL A 368 16.412 5.399 4.632 1.00 33.45 C
ATOM 473 O VAL A 368 16.587 4.874 3.553 1.00 37.61 O
ATOM 474 CB VAL A 368 15.684 3.421 5.937 1.00 37.37 C
ATOM 475 CG1 VAL A 368 15.980 2.579 7.173 1.00 34.88 C
ATOM 476 CG2 VAL A 368 14.211 3.792 5.832 1.00 46.62 C
ATOM 477 N ASP A 369 16.042 6.675 4.731 1.00 33.68 N
ATOM 478 CA ASP A 369 15.949 7.417 3.470 1.00 31.73 C
ATOM 479 C ASP A 369 17.337 7.885 3.068 1.00 29.91 C
ATOM 480 O ASP A 369 17.564 8.351 1.960 1.00 36.87 O
ATOM 481 CB ASP A 369 14.972 8.583 3.606 1.00 35.98 C
ATOM 482 CG ASP A 369 13.535 8.131 3.756 1.00 42.90 C
ATOM 483 OD1 ASP A 369 13.101 7.227 3.007 1.00 55.05 O
ATOM 484 OD2 ASP A 369 12.835 8.674 4.648 1.00 57.50 O
ATOM 485 N LEU A 370 18.300 7.759 3.969 1.00 30.17 N
ATOM 486 CA LEU A 370 19.696 8.065 3.675 1.00 28.39 C
ATOM 487 C LEU A 370 20.359 7.012 2.808 1.00 30.85 C
ATOM 488 O LEU A 370 19.904 5.853 2.755 1.00 36.78 O
ATOM 489 CB LEU A 370 20.493 8.133 4.986 1.00 27.36 C
ATOM 490 CG LEU A 370 20.231 9.308 5.896 1.00 27.47 C
ATOM 491 CD1 LEU A 370 21.027 9.198 7.193 1.00 25.95 C
ATOM 492 CD2 LEU A 370 20.589 10.610 5.178 1.00 29.89 C
ATOM 493 N THR A 371 21.454 7.349 2.115 1.00 30.05 N
ATOM 494 CA THR A 371 22.226 6.299 1.433 1.00 32.45 C
ATOM 495 C THR A 371 22.829 5.305 2.409 1.00 29.20 C
ATOM 496 O THR A 371 23.004 5.564 3.623 1.00 29.41 O
ATOM 497 CB THR A 371 23.383 6.950 0.665 1.00 29.87 C
ATOM 498 OG1 THR A 371 24.254 7.563 1.616 1.00 35.86 O
ATOM 499 CG2 THR A 371 22.906 8.069 -0.261 1.00 27.82 C
ATOM 500 N LEU A 372 23.212 4.122 1.910 1.00 29.27 N
ATOM 501 CA LEU A 372 23.769 3.111 2.841 1.00 31.72 C
ATOM 502 C LEU A 372 25.087 3.606 3.412 1.00 30.23 C
ATOM 503 O LEU A 372 25.406 3.434 4.607 1.00 34.45 O
ATOM 504 CB LEU A 372 23.892 1.802 2.084 1.00 42.74 C
ATOM 505 CG LEU A 372 24.539 0.582 2.730 1.00 51.13 C
ATOM 506 CD1 LEU A 372 23.775 0.104 3.947 1.00 56.38 C
ATOM 507 CD2 LEU A 372 24.658 -0.526 1.677 1.00 56.15 C
ATOM 508 N HIS A 373 25.898 4.242 2.575 1.00 29.43 N
ATOM 509 CA HIS A 373 27.144 4.791 3.071 1.00 32.51 C
ATOM 510 C HIS A 373 26.943 5.736 4.255 1.00 29.56 C
ATOM 511 O HIS A 373 27.670 5.661 5.247 1.00 29.42 O
ATOM 512 CB HIS A 373 27.850 5.557 1.940 1.00 48.63 C
ATOM 513 CG HIS A 373 28.897 6.501 2.445 1.00 61.05 C
ATOM 514 ND1 HIS A 373 30.119 6.069 2.910 1.00 67.14 N
ATOM 515 CD2 HIS A 373 28.911 7.850 2.569 1.00 65.79 C
ATOM 516 CE1 HIS A 373 30.841 7.109 3.298 1.00 70.79 C
ATOM 517 NE2 HIS A 373 30.129 8.208 3.102 1.00 70.01 N
ATOM 518 N ASP A 374 25.945 6.619 4.124 1.00 27.61 N
ATOM 519 CA ASP A 374 25.744 7.608 5.183 1.00 27.09 C
ATOM 520 C ASP A 374 25.201 6.951 6.431 1.00 26.08 C
ATOM 521 O ASP A 374 25.554 7.330 7.542 1.00 25.07 O
ATOM 522 CB ASP A 374 24.803 8.717 4.715 1.00 30.61 C
ATOM 523 CG ASP A 374 25.493 9.695 3.784 1.00 35.74 C
ATOM 524 OD1 ASP A 374 26.737 9.651 3.637 1.00 36.46 O
ATOM 525 OD2 ASP A 374 24.785 10.552 3.188 1.00 38.73 O
ATOM 526 N GLN A 375 24.346 5.948 6.253 1.00 24.16 N
ATOM 527 CA GLN A 375 23.897 5.191 7.434 1.00 26.95 C
ATOM 528 C GLN A 375 25.063 4.565 8.160 1.00 26.96 C
ATOM 529 O GLN A 375 25.149 4.584 9.407 1.00 26.35 O
ATOM 530 CB GLN A 375 22.937 4.065 7.002 1.00 27.49 C
ATOM 531 CG GLN A 375 21.655 4.593 6.381 1.00 27.12 C
ATOM 532 CD GLN A 375 20.692 3.554 5.871 1.00 32.96 C
ATOM 533 OE1 GLN A 375 20.510 2.497 6.467 1.00 47.81 O
ATOM 534 NE2 GLN A 375 20.036 3.795 4.740 1.00 30.58 N
ATOM 535 N VAL A 376 25.981 3.964 7.415 1.00 27.42 N
ATOM 536 CA VAL A 376 27.149 3.334 8.047 1.00 27.07 C
ATOM 537 C VAL A 376 27.971 4.368 8.789 1.00 25.92 C
ATOM 538 O VAL A 376 28.381 4.164 9.948 1.00 29.22 O
ATOM 539 CB VAL A 376 28.066 2.615 7.038 1.00 27.45 C
ATOM 540 CG1 VAL A 376 29.228 1.969 7.797 1.00 30.02 C
ATOM 541 CG2 VAL A 376 27.350 1.573 6.217 1.00 33.67 C
ATOM 542 N HIS A 377 28.220 5.513 8.166 1.00 24.03 N
ATOM 543 CA HIS A 377 28.982 6.574 8.814 1.00 25.45 C
ATOM 544 C HIS A 377 28.384 7.053 10.123 1.00 23.04 C
ATOM 545 O HIS A 377 29.072 7.224 11.132 1.00 24.16 O
ATOM 546 CB HIS A 377 29.056 7.758 7.839 1.00 25.96 C
ATOM 547 CG HIS A 377 29.731 8.942 8.451 1.00 32.26 C
ATOM 548 ND1 HIS A 377 31.098 9.020 8.570 1.00 36.60 N
ATOM 549 CD2 HIS A 377 29.243 10.075 8.994 1.00 33.59 C
ATOM 550 CE1 HIS A 377 31.416 10.168 9.158 1.00 39.00 C
ATOM 551 NE2 HIS A 377 30.306 10.835 9.427 1.00 35.85 N
ATOM 552 N LEU A 378 27.072 7.304 10.134 1.00 23.60 N
ATOM 553 CA LEU A 378 26.410 7.789 11.339 1.00 22.79 C
ATOM 554 C LEU A 378 26.519 6.783 12.481 1.00 23.47 C
ATOM 555 O LEU A 378 26.864 7.176 13.610 1.00 22.30 O
ATOM 556 CB LEU A 378 24.933 8.113 11.057 1.00 22.72 C
ATOM 557 CG LEU A 378 24.647 9.381 10.239 1.00 21.59 C
ATOM 558 CD1 LEU A 378 23.143 9.583 10.001 1.00 28.50 C
ATOM 559 CD2 LEU A 378 25.238 10.622 10.877 1.00 25.33 C
ATOM 560 N LEU A 379 26.222 5.502 12.149 1.00 22.29 N
ATOM 561 CA LEU A 379 26.339 4.496 13.216 1.00 21.69 C
ATOM 562 C LEU A 379 27.782 4.311 13.634 1.00 22.59 C
ATOM 563 O LEU A 379 28.068 4.045 14.804 1.00 24.03 O
ATOM 564 CB LEU A 379 25.761 3.178 12.700 1.00 25.27 C
ATOM 565 CG LEU A 379 24.250 3.077 12.936 1.00 25.52 C
ATOM 566 CD1 LEU A 379 23.600 1.994 12.088 1.00 32.95 C
ATOM 567 CD2 LEU A 379 24.012 2.810 14.400 1.00 30.52 C
ATOM 568 N GLU A 380 28.742 4.440 12.706 1.00 24.55 N
ATOM 569 CA GLU A 380 30.141 4.241 13.113 1.00 23.20 C
ATOM 570 C GLU A 380 30.569 5.310 14.097 1.00 21.58 C
ATOM 571 O GLU A 380 31.358 5.096 15.018 1.00 24.93 O
ATOM 572 CB GLU A 380 31.115 4.236 11.922 1.00 27.72 C
ATOM 573 CG GLU A 380 32.549 4.048 12.395 1.00 32.37 C
ATOM 574 CD GLU A 380 33.519 3.628 11.328 1.00 38.90 C
ATOM 575 OE1 GLU A 380 33.397 4.080 10.170 1.00 48.08 O
ATOM 576 OE2 GLU A 380 34.431 2.840 11.667 1.00 51.42 O
ATOM 577 N CYS A 381 30.041 6.514 13.914 1.00 21.84 N
ATOM 578 CA CYS A 381 30.275 7.634 14.782 1.00 23.32 C
ATOM 579 C CYS A 381 29.567 7.562 16.121 1.00 23.72 C
ATOM 580 O CYS A 381 30.070 8.007 17.155 1.00 28.95 O
ATOM 581 CB CYS A 381 29.755 8.870 13.995 1.00 28.05 C
ATOM 582 SG CYS A 381 31.021 9.338 12.789 1.00 35.56 S
ATOM 583 N ALA A 382 28.366 6.994 16.129 1.00 22.67 N
ATOM 584 CA ALA A 382 27.531 7.143 17.318 1.00 20.96 C
ATOM 585 C ALA A 382 27.352 5.886 18.153 1.00 21.20 C
ATOM 586 O ALA A 382 26.740 6.004 19.217 1.00 20.69 O
ATOM 587 CB ALA A 382 26.162 7.654 16.861 1.00 22.56 C
ATOM 588 N TRP A 383 27.824 4.715 17.703 1.00 17.87 N
ATOM 589 CA TRP A 383 27.400 3.480 18.394 1.00 19.07 C
ATOM 590 C TRP A 383 27.758 3.486 19.863 1.00 17.36 C
ATOM 591 O TRP A 383 26.938 2.997 20.647 1.00 20.30 O
ATOM 592 CB TRP A 383 27.980 2.260 17.665 1.00 21.24 C
ATOM 593 CG TRP A 383 29.458 2.135 17.839 1.00 21.83 C
ATOM 594 CD1 TRP A 383 30.409 2.655 17.035 1.00 25.84 C
ATOM 595 CD2 TRP A 383 30.160 1.465 18.865 1.00 22.95 C
ATOM 596 NE1 TRP A 383 31.673 2.358 17.479 1.00 24.79 N
ATOM 597 CE2 TRP A 383 31.536 1.617 18.618 1.00 22.95 C
ATOM 598 CE3 TRP A 383 29.698 0.741 19.974 1.00 24.27 C
ATOM 599 CZ2 TRP A 383 32.508 1.069 19.444 1.00 26.25 C
ATOM 600 CZ3 TRP A 383 30.677 0.203 20.794 1.00 24.66 C
ATOM 601 CH2 TRP A 383 32.042 0.372 20.525 1.00 22.32 C
ATOM 602 N LEU A 384 28.929 4.019 20.256 1.00 17.25 N
ATOM 603 CA LEU A 384 29.212 3.932 21.700 1.00 17.83 C
ATOM 604 C LEU A 384 28.393 4.932 22.515 1.00 18.37 C
ATOM 605 O LEU A 384 27.946 4.624 23.643 1.00 20.25 O
ATOM 606 CB LEU A 384 30.719 4.024 21.942 1.00 19.40 C
ATOM 607 CG LEU A 384 31.161 3.833 23.402 1.00 21.08 C
ATOM 608 CD1 LEU A 384 30.746 2.474 23.940 1.00 22.65 C
ATOM 609 CD2 LEU A 384 32.672 4.028 23.541 1.00 22.89 C