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HEADER IMMUNE SYSTEM 25-JUN-01 1JGD
TITLE HLA-B*2709 BOUND TO DECA-PEPTIDE S10R
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HUMAN LYMPHOCYTE ANTIGEN HLA-B27;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 6 MOLECULE: BETA-2-MICROGLOBULIN;
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES;
COMPND 10 MOLECULE: PEPTIDE S10R;
COMPND 11 CHAIN: C;
COMPND 12 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: HLA-B OR HLAB;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 10 ORGANISM_COMMON: HUMAN;
SOURCE 11 ORGANISM_TAXID: 9606;
SOURCE 12 GENE: B2M;
SOURCE 13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 14 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 16 SYNTHETIC: YES;
SOURCE 17 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED.
KEYWDS MHC (M JOR HISTOCOMPATIBILITY COMPLEX), HLA (HUMAN LEUKOCYTE
KEYWDS 2 ANTIGEN), IMMUNE SYSTEM
AUTHOR R.C.HILLIG,M.HUELSMEYER,W.SAENGER,A.VOLZ,B.UCHANSKA-ZIEGLER,A.ZIEGLER
REVDAT 5 13-JUL-11 1JGD 1 VERSN
REVDAT 4 24-FEB-09 1JGD 1 VERSN
REVDAT 3 13-JAN-04 1JGD 1 JRNL REMARK MASTER
REVDAT 2 29-JUL-03 1JGD 1 JRNL
REVDAT 1 01-JUL-03 1JGD 0
JRNL AUTH R.C.HILLIG,M.HUELSMEYER,W.SAENGER,K.WELFLE,R.MISSELWITZ,
JRNL AUTH 2 H.WELFLE,KOZERSKI C.,A.VOLZ,B.UCHANSKA-ZIEGLER,A.ZIEGLER
JRNL TITL THERMODYNAMIC AND STRUCTURAL ANALYSIS OF PEPTIDE- AND
JRNL TITL 2 ALLELE-DEPENDENT PROPERTIES OF TWO HLA-B27 SUBTYPES
JRNL TITL 3 EXHIBITING DIFFERENTIAL DISEASE ASSOCIATION
JRNL REF J.BIOL.CHEM. V. 279 652 2004
JRNL REFN ISSN 0021-9258
JRNL PMID 14555655
JRNL DOI 10.1074/JBC.M307457200
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH M.HULSMEYER,R.C.HILLIG,A.VOLZ,M.RUHL,W.SCHRODER,W.SAENGER,
REMARK 1 AUTH 2 A.ZIEGLER,B.UCHANSKA-ZIEGLER
REMARK 1 TITL HLA-B27 SUBTYPES DIFFERENTIALLY ASSOCIATED WITH DISEASE
REMARK 1 TITL 2 EXHIBIT SUBTLE STRUCTURAL ALTERATIONS
REMARK 1 REF J.BIOL.CHEM. V. 277 47844 2002
REMARK 1 REFN ISSN 0021-9258
REMARK 1 DOI 10.1074/JBC.M206392200
REMARK 1 REFERENCE 2
REMARK 1 AUTH P.DEL PORTO,M.D'AMATO,M.T.FIORILLO,L.TUOSTO,E.PICCOLELLA,
REMARK 1 AUTH 2 R.SORRENTION
REMARK 1 TITL IDENTIFICATION OF A NOVEL HLA-B27 SUBTYPE BY RESTRICTION
REMARK 1 TITL 2 ANALYSIS OF A CYTOTOXIC GAMMA DELTA T CELL CLONE
REMARK 1 REF J.IMMUNOL. V. 153 3093 1994
REMARK 1 REFN ISSN 0022-1767
REMARK 1 REFERENCE 3
REMARK 1 AUTH D.R.MADDEN,J.C.GORGA,J.L.STROMINGER,D.C.WILEY
REMARK 1 TITL THE STRUCTURE OF HLA-B27 REVEALS NONAMER SELF-PEPTIDES BOUND
REMARK 1 TITL 2 IN AN EXTENDED CONFORMATION
REMARK 1 REF NATURE V. 353 321 1991
REMARK 1 REFN ISSN 0028-0836
REMARK 1 DOI 10.1038/353321A0
REMARK 1 REFERENCE 4
REMARK 1 AUTH D.R.MADDEN,J.C.GORGA,J.L.STROMINGER,D.C.WILEY
REMARK 1 TITL THE THREE-DIMENSIONAL STRUCTURE OF HLA-B27 AT 2.1 A
REMARK 1 TITL 2 RESOLUTION SUGGESTS A GENERAL MECHANISM FOR TIGHT PEPTIDE
REMARK 1 TITL 3 BINDING TO MHC
REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 70 1035 1992
REMARK 1 REFN ISSN 0092-8674
REMARK 1 DOI 10.1016/0092-8674(92)90252-8
REMARK 2
REMARK 2 RESOLUTION. 1.90 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC
REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00
REMARK 3 DAT CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.5
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 V LUE (WORKING + TEST SET) : 0.170
REMARK 3 R V LUE (WORKING SET) : 0.169
REMARK 3 FREE R VALUE : 0.194
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100
REMARK 3 FREE R VALUE TEST SET COUNT : 1905
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 3184
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 6
REMARK 3 SOLVENT ATOMS : 452
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 26.30
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 23.21
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.44000
REMARK 3 B22 (A**2) : 0.82000
REMARK 3 B33 (A**2) : 0.26000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 1.45000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): NULL
REMARK 3 ESU BASED ON FREE R VALUE (A): NULL
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): NULL
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL
REMARK 3
REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA
REMARK 3 BOND LENGTH (A) : 0.017 ; 0.021
REMARK 3 ANGLE DISTANCE (A) : 1.872 ; NULL
REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL
REMARK 3
REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL
REMARK 3
REMARK 3 NON-BONDED CONTACT RESTRAINTS.
REMARK 3 SINGLE TORSION (A) : NULL ; NULL
REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL
REMARK 3
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL
REMARK 3 PL NAR (DEGREES) : NULL ; NULL
REMARK 3 ST GGERED (DEGREES) : NULL ; NULL
REMARK 3 TR NSVERSE (DEGREES) : NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND (A**2) : 0.984 ; 1.500
REMARK 3 MAIN-CHAIN ANGLE (A**2) : 1.629 ; 2.000
REMARK 3 SIDE-CHAIN BOND (A**2) : 2.862 ; 3.000
REMARK 3 SIDE-CHAIN ANGLE (A**2) : 4.618 ; 4.500
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-JUL-01.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 21-AUG-00
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 8.0
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADI TION SOURCE : MPG/DESY, HAMBURG
REMARK 200 BEAMLINE : BW6
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 WAVELENGTH OR RANGE (A) : 1.0500
REMARK 200
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 37162
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900
REMARK 200 RESOLUTION RANGE LOW (A) : 14.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5
REMARK 200 DATA REDUNDANCY : 6.000
REMARK 200 R MERGE (I) : 0.05600
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 28.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.93
REMARK 200 COMPLETENESS FOR SHELL (%) : 98.6
REMARK 200 DATA REDUNDANCY IN SHELL : 5.70
REMARK 200 R MERGE FOR SHELL (I) : 0.38600
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.600
REMARK 200
REMARK 200 DIFFR CTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 SOFTW RE USED: AMORE
REMARK 200 STARTING MODEL: PDB ENTRY 1JGE
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYST L
REMARK 280 SOLVENT CONTENT, VS (%): 54.00
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.70
REMARK 280
REMARK 280 CRYST LLIZATION CONDITIONS: PEG 8000, TRIS-HCL, NACL; GLYCEROL AS
REMARK 280 CRYO PROTECTANT, PH 8.0, VAPOR DIFFUSION, HANGING DROP,
REMARK 280 TEMPERATURE 291K
REMARK 290
REMARK 290 CRYST LLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y,-Z
REMARK 290 3555 X+1/2,Y+1/2,Z
REMARK 290 4555 -X+1/2,Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYST LLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 64.92200
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 24.21900
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 64.92200
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 24.21900
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENER TED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLY IS A HETEROTRIMERIC COMPLEX
REMARK 300 CONSISTING OF ONE HLA-B*2709 (HEAVY) CHAIN, ONE BETA-2-
REMARK 300 MICROGLOBULIN (LIGHT) CHAIN AND ONE DECAMERIC MODEL PEPTIDE S10R.
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 CRYST LLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC
REMARK 350 SOFTW RE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTW RE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 4930 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C
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 410
REMARK 410 IMGT/3Dstructure-DB annotations
REMARK 410 (http://www.imgt.org)
REMARK 410
REMARK 410 IMGT protein name
REMARK 410 MH1 HLA-B*2709
REMARK 410 IMGT receptor type
REMARK 410 MH
REMARK 410 IMGT receptor description
REMARK 410 MH1-ALPHA_B2M
REMARK 410 Species
REMARK 410 Homo sapiens (human)
REMARK 410 Chain ID
REMARK 410 1jgd_ ,1jgd_B
REMARK 410
REMARK 410 ligand(s)
REMARK 410 MH1 HLA-B*2707 peptide S10R 107-116 (HLA00228), G1>R
REMARK 410 IMGT receptor type
REMARK 410
REMARK 410 IMGT receptor description
REMARK 410 Peptide
REMARK 410 Species
REMARK 410 Homo sapiens (human)
REMARK 410 Chain ID
REMARK 410
REMARK 410
REMARK 410 Chain ID 1jgd_A (1JGDA)
REMARK 410 IMGT chain description I-ALPHA
REMARK 410 Chain amino acid sequence
REMARK 410 [ G-ALPHA1 (1-90) [D1]
REMARK 410 GSHSMRYFHTSVSRPGRGEPRFITVGYVDDTLFVRFDSDAASPREEPRAPWIEQEGPEYWDRETQI
REMARK 410 ][ G-ALPHA
REMARK 410 CKAKAQTDREDLRTLLRYYNQSEAGSHTLQNMYGCDVGPDGRLLRGYHQHAYDGKDYIALNEDLSS
REMARK 410 2 (91-182) [D2] ][
REMARK 410 WTAADTAAQITQRKWEAARVAEQLRAYLEGECVEWLRRYLENGKETLQRADPPKTHVTHHPISDHE
REMARK 410 C-LIKE (183-274) [D3]
REMARK 410 ATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHE
REMARK 410 ]
REMARK 410 GLPKPLTLRWEP
REMARK 410 G-DOM IN IMGT domain description G-ALPHA1
REMARK 410 G-DOM IN IMGT gene and allele Homo sapiens HLA-B*2709
REMARK 410 G-DOM IN IMGT gene and allele (100%)
REMARK 410 G-DOM IN ..........GSHSMRY.FHTSVSRPGRGEPRFITVGYVDDTLFVRFDSDAA
REMARK 410 G-DOM IN SPREEPRA.......PWIEQEGPEYWDRETQICKAKAQTDREDLRTLLRYYN
REMARK 410 G-DOM IN QSEA
REMARK 410 G-DOM IN IMGT domain description G-ALPHA2
REMARK 410 G-DOM IN IMGT gene and allele Homo sapiens HLA-B*2709
REMARK 410 G-DOM IN IMGT gene and allele (100%)
REMARK 410 G-DOM IN ..........GSHTLQNMYGCDVGPDGRLLRGYHQHAYDGKDYIALNED..L
REMARK 410 G-DOM IN SSWTAAD.......TAAQITQRKWEAA.RVAEQLRAYLEGECVEWLRRYLEN
REMARK 410 G-DOM IN GKETLQRA
REMARK 410 C-LIKE-DOMAIN IMGT domain description C-LIKE
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele Homo sapiens HLA-B*2709
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele (100%)
REMARK 410 C-LIKE-DOMAIN Sheet composition [A B D E] [C F G]
REMARK 410 C-LIKE-DOMAIN .......DPPKTHVTHHPISD......HEATLRCWALGFYP..AEITLTWQR
REMARK 410 C-LIKE-DOMAIN DGEDQTQ..DTELVETRPAGD......RTFQKWAAVVVPSG.....EEQRYT
REMARK 410 C-LIKE-DOMAIN CHVQHEG..LPKPLTLRW
REMARK 410
REMARK 410 Chain ID 1jgd_B (1JGDB)
REMARK 410 IMGT chain description B2M
REMARK 410 Chain amino acid sequence
REMARK 410 [ C-LIKE (2-100) [D1]
REMARK 410 MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLL
REMARK 410 ]
REMARK 410 YYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM
REMARK 410 C-LIKE-DOMAIN IMGT domain description C-LIKE
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele Homo sapiens B2M*01
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele (100%), Homo sapiens
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele B2M*02 (100%)
REMARK 410 C-LIKE-DOMAIN Sheet composition [A B D E] [C F G]
REMARK 410 C-LIKE-DOMAIN .....IQRTPKIQVYSRHPAEN....GKSNFLNCYVSGFHP..SDIEVDLLK
REMARK 410 C-LIKE-DOMAIN NGERIE...KVEHSDLSFSKD......WSFYLLYYTEFTPTE.....KDEYA
REMARK 410 C-LIKE-DOMAIN CRVNHVT..LSQPKIVKWDRDM
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 STAND RD 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 ASP A 119 CB - CG - OD2 ANGL. DEV. = 5.9 DEGREES
REMARK 500 ASP A 227 CB - CG - OD2 ANGL. DEV. = 6.2 DEGREES
REMARK 500 ASP B 76 CB - CG - OD2 ANGL. DEV. = 6.3 DEGREES
REMARK 500 ARG C 1 NE - CZ - NH2 ANGL. DEV. = -4.0 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 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STAND RD 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 PRO A 15 -89.83 -24.92
REMARK 500 ARG A 17 30.24 -151.48
REMARK 500 ASP A 29 -127.45 49.44
REMARK 500 AL A 41 -73.46 -39.38
REMARK 500 HIS A 114 109.82 -165.38
REMARK 500 SER A 131 -1.82 -142.15
REMARK 500 ARG A 239 -4.75 82.09
REMARK 500 LYS B 48 57.76 -94.80
REMARK 500 TRP B 60 -8.10 79.72
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDIC TE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A 555 DISTANCE = 5.60 ANGSTROMS
REMARK 525 HOH A 807 DISTANCE = 5.20 ANGSTROMS
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1HSA RELATED DB: PDB
REMARK 900 HLA-B*2705 IN COMPLEX WITH AN ENDOGENOUS MIXTURE OF
REMARK 900 NONAMERIC PEPTIDES
REMARK 900 RELATED ID: 1JGE RELATED DB: PDB
REMARK 900 HLA-B*2705 IN COMPLEX WITH NONA-PEPTIDE M9
REMARK 900 RELATED ID: 1K5N RELATED DB: PDB
REMARK 900 HLA-B*2709 IN COMPLEX WITH NONA-PEPTIDE M9
DBREF 1JGD A 1 276 UNP P03989 1B27_HUMAN 25 300
DBREF 1JGD B 1 99 UNP P61769 B2MG_HUMAN 21 119
DBREF 1JGD C 1 10 PDB 1JGD 1JGD 1 10
SEQRES 1 A 276 GLY SER HIS SER MET ARG TYR PHE HIS THR SER VAL SER
SEQRES 2 A 276 ARG PRO GLY ARG GLY GLU PRO ARG PHE ILE THR VAL GLY
SEQRES 3 A 276 TYR VAL ASP ASP THR LEU PHE VAL ARG PHE ASP SER ASP
SEQRES 4 A 276 ALA ALA SER PRO ARG GLU GLU PRO ARG ALA PRO TRP ILE
SEQRES 5 A 276 GLU GLN GLU GLY PRO GLU TYR TRP ASP ARG GLU THR GLN
SEQRES 6 A 276 ILE CYS LYS ALA LYS ALA GLN THR ASP ARG GLU ASP LEU
SEQRES 7 A 276 ARG THR LEU LEU ARG TYR TYR ASN GLN SER GLU ALA GLY
SEQRES 8 A 276 SER HIS THR LEU GLN ASN MET TYR GLY CYS ASP VAL GLY
SEQRES 9 A 276 PRO ASP GLY ARG LEU LEU ARG GLY TYR HIS GLN HIS ALA
SEQRES 10 A 276 TYR ASP GLY LYS ASP TYR ILE ALA LEU ASN GLU ASP LEU
SEQRES 11 A 276 SER SER TRP THR ALA ALA ASP THR ALA ALA GLN ILE THR
SEQRES 12 A 276 GLN ARG LYS TRP GLU ALA ALA ARG VAL ALA GLU GLN LEU
SEQRES 13 A 276 ARG ALA TYR LEU GLU GLY GLU CYS VAL GLU TRP LEU ARG
SEQRES 14 A 276 ARG TYR LEU GLU ASN GLY LYS GLU THR LEU GLN ARG ALA
SEQRES 15 A 276 ASP PRO PRO LYS THR HIS VAL THR HIS HIS PRO ILE SER
SEQRES 16 A 276 ASP HIS GLU ALA THR LEU ARG CYS TRP ALA LEU GLY PHE
SEQRES 17 A 276 TYR PRO ALA GLU ILE THR LEU THR TRP GLN ARG ASP GLY
SEQRES 18 A 276 GLU ASP GLN THR GLN ASP THR GLU LEU VAL GLU THR ARG
SEQRES 19 A 276 PRO ALA GLY ASP ARG THR PHE GLN LYS TRP ALA ALA VAL
SEQRES 20 A 276 VAL VAL PRO SER GLY GLU GLU GLN ARG TYR THR CYS HIS
SEQRES 21 A 276 VAL GLN HIS GLU GLY LEU PRO LYS PRO LEU THR LEU ARG
SEQRES 22 A 276 TRP GLU PRO
SEQRES 1 B 100 MET ILE GLN ARG THR PRO LYS ILE GLN VAL TYR SER ARG
SEQRES 2 B 100 HIS PRO ALA GLU ASN GLY LYS SER ASN PHE LEU ASN CYS
SEQRES 3 B 100 TYR VAL SER GLY PHE HIS PRO SER ASP ILE GLU VAL ASP
SEQRES 4 B 100 LEU LEU LYS ASN GLY GLU ARG ILE GLU LYS VAL GLU HIS
SEQRES 5 B 100 SER ASP LEU SER PHE SER LYS ASP TRP SER PHE TYR LEU
SEQRES 6 B 100 LEU TYR TYR THR GLU PHE THR PRO THR GLU LYS ASP GLU
SEQRES 7 B 100 TYR ALA CYS ARG VAL ASN HIS VAL THR LEU SER GLN PRO
SEQRES 8 B 100 LYS ILE VAL LYS TRP ASP ARG ASP MET
SEQRES 1 C 10 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR
HET GOL 3 6
HETNAM GOL GLYCEROL
HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL
FORMUL 4 GOL C3 H8 O3
FORMUL 5 HOH *452(H2 O)
HELIX 1 1 ARG A 14 GLY A 18 5 5
HELIX 2 2 ALA A 49 GLN A 54 1 6
HELIX 3 3 GLY A 56 TYR A 85 1 30
HELIX 4 4 ASP A 1049 ALA A 1061A 1 14
HELIX 5 5 ARG A 1062 GLY A 1072A 1 12
HELIX 6 6 GLY A 1072A GLY A 1085 1 14
HELIX 7 7 GLY A 1085 GLN A 1090 1 6
HELIX 8 8 THR A 2045D THR A 2078 5 4
HELIX 9 9 GLU A 2098 GLN A 2100 5 3
SHEET 1 A 8 GLU A 46 PRO A 47 0
SHEET 2 A 8 THR A 31 ASP A 37 -1 O ARG A 35 N GLU A 46
SHEET 3 A 8 ARG A 21 VAL A 28 -1 N THR A 24 O PHE A 36
SHEET 4 A 8 HIS A 3 VAL A 12 -1 O ARG A 6 N TYR A 27
SHEET 5 A 8 THR A1004 VAL A1013 -1 N LEU A1005 O SER A 11
SHEET 6 A 8 LEU A1019 TYR A1028 -1 N LEU A1020 O ASP A1012
SHEET 7 A 8 LYS A1031 LEU A1036 -1 O LYS A1031 N TYR A1028
SHEET 8 A 8 TRP A1045 ALA A1047 -1 N THR A1046 O ALA A1035
SHEET 1 B 4 LYS A2003 PRO A2010 0
SHEET 2 B 4 GLU A2018 PHE A2028 -1 N THR A2020 O HIS A2009
SHEET 3 B 4 PHE A2085B PRO A2092 -1 N PHE A2085B O PHE A2028
SHEET 4 B 4 GLU A2079 LEU A2080 -1 N GLU A2079 O ALA A2088
SHEET 1 C 4 LYS A2003 PRO A2010 0
SHEET 2 C 4 GLU A2018 PHE A2028 -1 N THR A2020 O HIS A2009
SHEET 3 C 4 PHE A2085B PRO A2092 -1 N PHE A2085B O PHE A2028
SHEET 4 C 4 ARG A2084 PRO A2084A-1 N ARG A2084 O GLN A2085A
SHEET 1 D 4 GLU A2045A ASP A2045B 0
SHEET 2 D 4 THR A2038 ARG A2043 -1 N ARG A2043 O GLU A2045A
SHEET 3 D 4 TYR A2102 GLN A2107 -1 O THR A2103 N GLN A2042
SHEET 4 D 4 LEU A2117 LEU A2119 -1 N LEU A2117 O VAL A2106
SHEET 1 E 4 LYS B1003 SER B1008 0
SHEET 2 E 4 ASN B1019 PHE B1028 -1 N ASN B1022 O TYR B1007
SHEET 3 E 4 PHE B1085B PHE B1091 -1 N PHE B1085B O PHE B1028
SHEET 4 E 4 GLU B1079 HIS B1080 -1 O GLU B1079 N TYR B1088
SHEET 1 F 4 LYS B1003 SER B1008 0
SHEET 2 F 4 ASN B1019 PHE B1028 -1 N ASN B1022 O TYR B1007
SHEET 3 F 4 PHE B1085B PHE B1091 -1 N PHE B1085B O PHE B1028
SHEET 4 F 4 SER B1084 PHE B1084A-1 O SER B1084 N TYR B1085A
SHEET 1 G 4 GLU B1045A ARG B1045B 0
SHEET 2 G 4 GLU B1038 LYS B1043 -1 N LYS B1043 O GLU B1045A
SHEET 3 G 4 TYR B1102 ASN B1107 -1 O ALA B1103 N LEU B1042
SHEET 4 G 4 LYS B1117 LYS B1120 -1 N LYS B1117 O VAL B1106
SSBOND 1 CYS A 1011 CYS A 1074 1555 1555
SSBOND 2 CYS A 2023 CYS A 2104 1555 1555
SSBOND 3 CYS B 1023 CYS B 1104 1555 1555
CISPEP 1 TYR A 2029 PRO A 2030 0 2.42
CISPEP 2 HIS B 1029 PRO B 1030 0 2.24
SITE 1 AC1 7 THR A 31 THR A1088 LEU A1089 ARG A1091
SITE 2 AC1 7 ASP A2001A TYR A2029 HOH 141
CRYST1 129.844 48.438 88.532 90.00 121.29 90.00 C 1 2 1 4
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.007702 0.000000 0.004681 0.00000
SCALE2 0.000000 0.020645 0.000000 0.00000
SCALE3 0.000000 0.000000 0.013218 0.00000
ATOM 1 N GLY A 1 20.832 17.488 9.418 1.00 31.87 N
ATOM 2 CA GLY A 1 21.793 17.953 10.476 1.00 30.68 C
ATOM 3 C GLY A 1 22.907 16.974 10.836 1.00 29.20 C
ATOM 4 O GLY A 1 23.769 16.697 10.001 1.00 30.32 O
ATOM 5 N SER A 2 22.898 16.502 12.084 1.00 27.06 N
ATOM 6 CA SER A 2 23.911 15.583 12.620 1.00 25.99 C
ATOM 7 C SER A 2 23.518 14.112 12.332 1.00 23.91 C
ATOM 8 O SER A 2 22.341 13.830 12.174 1.00 22.14 O
ATOM 9 CB SER A 2 24.089 15.893 14.106 1.00 25.84 C
ATOM 11 OG SER A 2 24.875 14.935 14.792 1.00 28.15 O
ATOM 13 N HIS A 3 24.480 13.189 12.181 1.00 21.17 N
ATOM 14 CA HIS A 3 24.074 11.830 11.866 1.00 19.84 C
ATOM 15 C HIS A 3 24.945 10.819 12.545 1.00 18.89 C
ATOM 16 O HIS A 3 26.034 11.139 13.024 1.00 18.04 O
ATOM 17 CB HIS A 3 24.138 11.571 10.354 1.00 18.75 C
ATOM 18 CG HIS A 3 23.234 12.457 9.577 1.00 18.81 C
ATOM 19 ND1 HIS A 3 21.915 12.145 9.333 1.00 19.35 N
ATOM 20 CD2 HIS A 3 23.459 13.647 8.988 1.00 17.75 C
ATOM 21 CE1 HIS A 3 21.363 13.111 8.615 1.00 18.83 C
ATOM 22 NE2 HIS A 3 22.281 14.035 8.402 1.00 17.78 N
ATOM 23 N SER A 4 24.492 9.580 12.527 1.00 17.85 N
ATOM 24 CA SER A 4 25.257 8.573 13.212 1.00 18.70 C
ATOM 25 C SER A 4 25.249 7.249 12.469 1.00 17.85 C
ATOM 26 O SER A 4 24.406 6.985 11.645 1.00 16.17 O
ATOM 27 CB SER A 4 24.686 8.337 14.619 1.00 18.96 C
ATOM 28 OG SER A 4 23.379 7.775 14.530 1.00 20.79 O
ATOM 29 N MET A 5 26.220 6.416 12.789 1.00 18.38 N
ATOM 30 CA MET A 5 26.224 5.092 12.247 1.00 17.51 C
ATOM 31 C MET A 5 26.583 4.228 13.431 1.00 17.34 C
ATOM 32 O MET A 5 27.498 4.581 14.166 1.00 18.98 O
ATOM 33 CB MET A 5 27.297 4.969 11.182 1.00 17.30 C
ATOM 34 CG MET A 5 27.310 3.539 10.597 1.00 18.66 C
ATOM 35 SD MET A 5 28.229 3.411 9.069 1.00 18.48 S
ATOM 36 CE MET A 5 29.839 3.547 9.639 1.00 19.12 C
ATOM 37 N ARG A 6 25.860 3.137 13.640 1.00 16.20 N
ATOM 38 CA ARG A 6 26.141 2.271 14.760 1.00 17.19 C
ATOM 39 C ARG A 6 26.075 0.841 14.328 1.00 17.22 C
ATOM 40 O ARG A 6 25.254 0.486 13.496 1.00 18.75 O
ATOM 41 CB ARG A 6 25.074 2.503 15.855 1.00 17.70 C
ATOM 42 CG ARG A 6 25.109 3.918 16.390 1.00 20.62 C
ATOM 43 CD ARG A 6 26.107 4.053 17.557 1.00 24.50 C
ATOM 44 NE ARG A 6 25.839 5.261 18.254 1.00 23.68 N
ATOM 45 CZ ARG A 6 26.220 6.452 17.803 1.00 24.94 C
ATOM 46 NH1 ARG A 6 27.009 6.535 16.726 1.00 21.30 N
ATOM 47 NH2 ARG A 6 25.874 7.529 18.474 1.00 24.61 N
ATOM 48 N TYR A 7 26.998 0.021 14.790 1.00 17.79 N
ATOM 49 CA TYR A 7 26.844 -1.421 14.575 1.00 16.77 C
ATOM 50 C TYR A 7 26.601 -2.030 15.942 1.00 17.45 C
ATOM 51 O TYR A 7 27.374 -1.747 16.872 1.00 17.38 O
ATOM 52 CB TYR A 7 28.141 -2.021 13.991 1.00 17.24 C
ATOM 53 CG TYR A 7 28.275 -1.634 12.536 1.00 17.26 C
ATOM 54 CD1 TYR A 7 27.532 -2.291 11.559 1.00 18.04 C
ATOM 55 CD2 TYR A 7 29.110 -0.589 12.160 1.00 18.47 C
ATOM 56 CE1 TYR A 7 27.663 -1.930 10.203 1.00 18.44 C
ATOM 57 CE2 TYR A 7 29.251 -0.222 10.819 1.00 17.64 C
ATOM 58 CZ TYR A 7 28.483 -0.886 9.858 1.00 19.53 C
ATOM 59 OH TYR A 7 28.630 -0.533 8.523 1.00 19.82 O
ATOM 60 N PHE A 8 25.558 -2.827 16.071 1.00 16.54 N
ATOM 61 CA PHE A 8 25.236 -3.442 17.335 1.00 18.39 C
ATOM 62 C PHE A 8 25.513 -4.927 17.193 1.00 18.58 C
ATOM 63 O PHE A 8 25.202 -5.525 16.154 1.00 17.48 O
ATOM 64 CB PHE A 8 23.764 -3.198 17.638 1.00 17.87 C
ATOM 65 CG PHE A 8 23.425 -1.750 17.820 1.00 18.43 C
ATOM 66 CD1 PHE A 8 23.534 -1.158 19.033 1.00 20.92 C
ATOM 67 CD2 PHE A 8 23.025 -0.983 16.740 1.00 22.19 C
ATOM 68 CE1 PHE A 8 23.226 0.242 19.211 1.00 23.21 C
ATOM 69 CE2 PHE A 8 22.676 0.365 16.928 1.00 22.53 C
ATOM 70 CZ PHE A 8 22.779 0.948 18.166 1.00 18.02 C
ATOM 71 N HIS A 9 26.075 -5.537 18.237 1.00 17.55 N
ATOM 72 CA HIS A 9 26.339 -6.937 18.160 1.00 17.25 C
ATOM 73 C HIS A 9 25.935 -7.552 19.485 1.00 16.01 C
ATOM 74 O HIS A 9 26.207 -6.992 20.558 1.00 17.15 O
ATOM 75 CB HIS A 9 27.841 -7.201 18.009 1.00 16.24 C
ATOM 76 CG HIS A 9 28.531 -6.291 17.044 1.00 16.51 C
ATOM 77 ND1 HIS A 9 28.763 -4.966 17.315 1.00 16.66 N
ATOM 78 CD2 HIS A 9 29.073 -6.526 15.820 1.00 17.42 C
ATOM 79 CE1 HIS A 9 29.382 -4.403 16.296 1.00 19.18 C
ATOM 80 NE2 HIS A 9 29.579 -5.324 15.367 1.00 16.88 N
ATOM 81 N THR A 10 25.366 -8.725 19.399 1.00 15.57 N
ATOM 82 CA THR A 10 24.968 -9.447 20.595 1.00 15.84 C
ATOM 83 C THR A 10 25.331 -10.921 20.389 1.00 16.19 C
ATOM 84 O THR A 10 24.887 -11.512 19.438 1.00 15.31 O
ATOM 85 CB THR A 10 23.476 -9.387 20.786 1.00 15.84 C
ATOM 86 OG1 THR A 10 23.068 -8.025 20.911 1.00 16.39 O
ATOM 87 CG2 THR A 10 23.106 -10.016 22.162 1.00 17.21 C
ATOM 88 N SER A 11 26.138 -11.474 21.266 1.00 15.33 N
ATOM 89 CA SER A 11 26.355 -12.946 21.288 1.00 16.93 C
ATOM 90 C SER A 11 25.787 -13.470 22.567 1.00 17.20 C
ATOM 91 O SER A 11 25.996 -12.876 23.643 1.00 16.89 O
ATOM 92 CB SER A 11 27.826 -13.295 21.251 1.00 17.32 C
ATOM 93 OG SER A 11 28.315 -13.051 19.971 1.00 19.91 O
ATOM 94 N VAL A 12 25.063 -14.565 22.458 1.00 15.99 N
ATOM 95 CA VAL A 12 24.485 -15.186 23.613 1.00 16.65 C
ATOM 96 C VAL A 12 24.889 -16.639 23.658 1.00 17.68 C
ATOM 97 O VAL A 12 24.602 -17.411 22.731 1.00 17.56 O
ATOM 98 CB VAL A 12 22.946 -15.087 23.550 1.00 17.51 C
ATOM 99 CG1 VAL A 12 22.334 -15.677 24.797 1.00 16.66 C
ATOM 100 CG2 VAL A 12 22.522 -13.593 23.351 1.00 18.44 C
ATOM 101 N SER A 13 25.548 -17.038 24.731 1.00 17.14 N
ATOM 102 CA SER A 13 25.970 -18.428 24.828 1.00 17.83 C
ATOM 103 C SER A 13 24.768 -19.298 25.153 1.00 19.34 C
ATOM 104 O SER A 13 23.770 -18.843 25.723 1.00 17.89 O
ATOM 105 CB SER A 13 27.091 -18.608 25.863 1.00 19.04 C
ATOM 106 OG SER A 13 26.600 -18.252 27.134 1.00 18.24 O
ATOM 107 N ARG A 14 24.831 -20.542 24.703 1.00 21.57 N
ATOM 108 CA ARG A 14 23.761 -21.496 24.906 1.00 25.37 C
ATOM 109 C ARG A 14 24.347 -22.883 25.133 1.00 27.29 C
ATOM 110 O ARG A 14 24.390 -23.725 24.226 1.00 27.59 O
ATOM 111 CB ARG A 14 22.753 -21.497 23.755 1.00 24.98 C
ATOM 113 CG ARG A 14 23.354 -21.459 22.376 1.00 25.32 C
ATOM 115 CD ARG A 14 22.332 -21.204 21.280 1.00 24.01 C
ATOM 117 NE ARG A 14 22.988 -21.052 19.997 1.00 23.29 N
ATOM 119 CZ ARG A 14 22.384 -20.649 18.904 1.00 23.98 C
ATOM 121 NH1 ARG A 14 21.098 -20.348 18.928 1.00 24.28 N
ATOM 123 NH2 ARG A 14 23.067 -20.555 17.778 1.00 26.25 N
ATOM 125 N PRO A 15 24.792 -23.110 26.360 1.00 28.18 N
ATOM 127 CA PRO A 15 25.471 -24.348 26.772 1.00 29.44 C
ATOM 129 C PRO A 15 25.172 -25.610 25.964 1.00 30.40 C
ATOM 131 O PRO A 15 25.876 -25.893 24.993 1.00 31.20 O
ATOM 133 CB PRO A 15 25.025 -24.484 28.218 1.00 28.95 C
ATOM 135 CG PRO A 15 25.134 -22.985 28.670 1.00 28.97 C
ATOM 137 CD PRO A 15 24.605 -22.184 27.493 1.00 28.50 C
ATOM 139 N GLY A 16 24.163 -26.369 26.348 1.00 31.65 N
ATOM 141 CA GLY A 16 23.855 -27.596 25.616 1.00 33.08 C
ATOM 143 C GLY A 16 22.924 -27.344 24.443 1.00 33.65 C
ATOM 145 O GLY A 16 21.897 -28.006 24.327 1.00 34.01 O
ATOM 147 N ARG A 17 23.263 -26.351 23.625 1.00 33.99 N
ATOM 148 CA ARG A 17 22.446 -26.013 22.447 1.00 35.52 C
ATOM 149 C ARG A 17 23.269 -25.399 21.319 1.00 35.30 C
ATOM 150 O ARG A 17 22.768 -24.579 20.550 1.00 35.18 O
ATOM 151 CB ARG A 17 21.307 -25.054 22.810 1.00 35.96 C
ATOM 152 CG ARG A 17 20.202 -25.692 23.617 1.00 39.73 C
ATOM 153 CD ARG A 17 19.250 -24.711 24.235 1.00 44.24 C
ATOM 154 NE ARG A 17 19.064 -23.523 23.411 1.00 48.13 N
ATOM 155 CZ ARG A 17 19.205 -22.279 23.868 1.00 50.10 C
ATOM 156 NH1 ARG A 17 19.550 -22.072 25.150 1.00 48.61 N
ATOM 157 NH2 ARG A 17 19.010 -21.241 23.048 1.00 51.47 N
ATOM 158 N GLY A 18 24.539 -25.790 21.228 1.00 35.53 N
ATOM 159 CA GLY A 18 25.397 -25.265 20.180 1.00 34.16 C
ATOM 160 C GLY A 18 26.164 -23.990 20.520 1.00 33.17 C
ATOM 161 O GLY A 18 26.327 -23.593 21.676 1.00 33.29 O
ATOM 162 N GLU A 19 26.648 -23.323 19.489 1.00 31.48 N
ATOM 163 CA GLU A 19 27.465 -22.153 19.719 1.00 30.05 C
ATOM 164 C GLU A 19 26.586 -20.959 20.049 1.00 27.13 C
ATOM 165 O GLU A 19 25.343 -21.037 19.934 1.00 26.77 O
ATOM 166 CB GLU A 19 28.332 -21.880 18.502 1.00 30.81 C
ATOM 167 CG GLU A 19 29.343 -22.991 18.160 1.00 38.57 C
ATOM 168 CD GLU A 19 30.603 -22.414 17.521 1.00 48.38 C
ATOM 169 OE1 GLU A 19 31.691 -22.486 18.155 1.00 51.52 O
ATOM 170 OE2 GLU A 19 30.492 -21.837 16.399 1.00 51.37 O
ATOM 171 N PRO A 20 27.219 -19.910 20.563 1.00 24.60 N
ATOM 172 CA PRO A 20 26.523 -18.666 20.870 1.00 22.44 C
ATOM 173 C PRO A 20 25.763 -18.151 19.667 1.00 21.76 C
ATOM 174 O PRO A 20 26.312 -18.204 18.569 1.00 23.82 O
ATOM 175 CB PRO A 20 27.664 -17.710 21.291 1.00 22.45 C
ATOM 176 CG PRO A 20 28.659 -18.783 22.084 1.00 23.34 C
ATOM 177 CD PRO A 20 28.621 -19.915 21.041 1.00 24.47 C
ATOM 178 N ARG A 21 24.523 -17.730 19.866 1.00 18.26 N
ATOM 179 CA ARG A 21 23.776 -17.030 18.854 1.00 19.12 C
ATOM 180 C ARG A 21 24.460 -15.671 18.707 1.00 18.01 C
ATOM 181 O ARG A 21 24.765 -15.025 19.714 1.00 18.69 O
ATOM 182 CB ARG A 21 22.363 -16.781 19.384 1.00 18.62 C
ATOM 183 CG ARG A 21 21.484 -16.014 18.439 1.00 21.68 C
ATOM 184 CD ARG A 21 21.001 -16.829 17.306 1.00 23.27 C
ATOM 185 NE ARG A 21 20.011 -16.164 16.460 1.00 24.86 N
ATOM 186 CZ ARG A 21 18.689 -16.317 16.571 1.00 28.10 C
ATOM 187 NH1 ARG A 21 18.154 -17.082 17.529 1.00 27.19 N
ATOM 188 NH2 ARG A 21 17.886 -15.694 15.726 1.00 24.30 N
ATOM 189 N PHE A 22 24.726 -15.261 17.479 1.00 16.10 N
ATOM 190 CA PHE A 22 25.367 -13.989 17.205 1.00 17.06 C
ATOM 191 C PHE A 22 24.479 -13.177 16.276 1.00 15.78 C
ATOM 192 O PHE A 22 24.167 -13.633 15.198 1.00 14.43 O
ATOM 193 CB PHE A 22 26.713 -14.203 16.510 1.00 18.23 C
ATOM 194 CG PHE A 22 27.366 -12.925 16.083 1.00 19.16 C
ATOM 195 CD1 PHE A 22 27.806 -11.999 17.032 1.00 17.97 C
ATOM 196 CD2 PHE A 22 27.504 -12.620 14.740 1.00 19.01 C
ATOM 197 CE1 PHE A 22 28.399 -10.823 16.647 1.00 21.10 C
ATOM 198 CE2 PHE A 22 28.106 -11.453 14.353 1.00 18.53 C
ATOM 199 CZ PHE A 22 28.552 -10.534 15.302 1.00 20.09 C
ATOM 200 N ILE A 23 24.054 -11.991 16.719 1.00 15.53 N
ATOM 201 CA ILE A 23 23.200 -11.165 15.882 1.00 15.84 C
ATOM 202 C ILE A 23 23.791 -9.792 15.895 1.00 15.88 C
ATOM 203 O ILE A 23 24.152 -9.289 16.953 1.00 15.33 O
ATOM 204 CB ILE A 23 21.769 -11.095 16.431 1.00 16.99 C
ATOM 205 CG1 ILE A 23 21.107 -12.480 16.463 1.00 18.56 C
ATOM 206 CG2 ILE A 23 20.883 -10.135 15.530 1.00 16.07 C
ATOM 207 CD1 ILE A 23 19.722 -12.424 16.995 1.00 22.45 C
ATOM 208 N THR A 24 23.948 -9.219 14.715 1.00 15.75 N
ATOM 209 CA THR A 24 24.447 -7.891 14.603 1.00 16.81 C
ATOM 210 C THR A 24 23.666 -7.144 13.545 1.00 17.05 C
ATOM 211 O THR A 24 23.333 -7.696 12.486 1.00 16.17 O
ATOM 212 CB THR A 24 25.955 -7.844 14.270 1.00 17.20 C
ATOM 213 OG1 THR A 24 26.290 -6.506 13.976 1.00 17.54 O
ATOM 214 CG2 THR A 24 26.312 -8.643 12.947 1.00 19.28 C
ATOM 215 N VAL A 25 23.407 -5.867 13.839 1.00 17.87 N
ATOM 216 CA VAL A 25 22.689 -5.006 12.938 1.00 16.70 C
ATOM 217 C VAL A 25 23.417 -3.678 12.826 1.00 17.90 C
ATOM 218 O VAL A 25 24.169 -3.282 13.737 1.00 16.92 O
ATOM 219 CB VAL A 25 21.257 -4.808 13.389 1.00 17.88 C
ATOM 220 CG1 VAL A 25 20.535 -6.150 13.276 1.00 17.63 C
ATOM 221 CG2 VAL A 25 21.177 -4.308 14.840 1.00 17.59 C
ATOM 222 N GLY A 26 23.240 -3.038 11.678 1.00 16.37 N
ATOM 223 CA GLY A 26 23.895 -1.789 11.470 1.00 17.91 C
ATOM 224 C GLY A 26 22.782 -0.771 11.258 1.00 17.81 C
ATOM 225 O GLY A 26 21.787 -1.046 10.591 1.00 18.29 O
ATOM 226 N TYR A 27 23.010 0.429 11.748 1.00 17.33 N
ATOM 227 CA TYR A 27 22.049 1.535 11.579 1.00 17.27 C
ATOM 228 C TYR A 27 22.754 2.779 11.117 1.00 16.82 C
ATOM 229 O TYR A 27 23.868 3.042 11.525 1.00 18.20 O
ATOM 230 CB TYR A 27 21.406 1.928 12.952 1.00 17.51 C
ATOM 231 CG TYR A 27 20.295 0.991 13.454 1.00 17.92 C
ATOM 232 CD1 TYR A 27 20.604 -0.154 14.134 1.00 21.69 C
ATOM 233 CD2 TYR A 27 18.954 1.231 13.156 1.00 21.68 C
ATOM 234 CE1 TYR A 27 19.616 -0.990 14.593 1.00 24.43 C
ATOM 235 CE2 TYR A 27 17.962 0.348 13.544 1.00 24.26 C
ATOM 236 CZ TYR A 27 18.316 -0.756 14.268 1.00 24.71 C
ATOM 237 OH TYR A 27 17.374 -1.627 14.748 1.00 31.73 O
ATOM 238 N VAL A 28 22.066 3.605 10.327 1.00 16.28 N
ATOM 239 CA VAL A 28 22.559 4.924 10.086 1.00 17.02 C
ATOM 240 C VAL A 28 21.396 5.710 10.691 1.00 16.32 C
ATOM 241 O VAL A 28 20.222 5.484 10.313 1.00 15.15 O
ATOM 242 CB VAL A 28 22.648 5.210 8.578 1.00 17.00 C
ATOM 243 CG1 VAL A 28 22.779 6.722 8.343 1.00 16.67 C
ATOM 244 CG2 VAL A 28 23.835 4.425 7.976 1.00 17.71 C
ATOM 245 N ASP A 29 21.696 6.595 11.636 1.00 16.94 N
ATOM 246 CA ASP A 29 20.647 7.282 12.368 1.00 17.61 C
ATOM 247 C ASP A 29 19.632 6.238 12.875 1.00 18.29 C
ATOM 248 O ASP A 29 20.039 5.256 13.485 1.00 17.89 O
ATOM 249 CB ASP A 29 19.963 8.306 11.475 1.00 17.56 C
ATOM 250 CG ASP A 29 20.920 9.367 11.005 1.00 20.26 C
ATOM 251 OD1 ASP A 29 21.934 9.620 11.701 1.00 20.42 O
ATOM 252 OD2 ASP A 29 20.759 10.011 9.953 1.00 21.09 O
ATOM 253 N ASP A 30 18.331 6.425 12.593 1.00 18.16 N
ATOM 254 CA ASP A 30 17.372 5.426 13.074 1.00 19.04 C
ATOM 255 C ASP A 30 16.961 4.387 12.042 1.00 19.35 C
ATOM 256 O ASP A 30 15.950 3.717 12.221 1.00 18.23 O
ATOM 257 CB ASP A 30 16.115 6.107 13.634 1.00 19.69 C
ATOM 258 CG ASP A 30 16.447 7.000 14.783 1.00 19.40 C
ATOM 259 OD1 ASP A 30 17.353 6.579 15.584 1.00 21.71 O
ATOM 260 OD2 ASP A 30 15.921 8.126 14.898 1.00 21.83 O
ATOM 261 N THR A 31 17.760 4.232 11.000 1.00 17.94 N
ATOM 262 CA THR A 31 17.419 3.331 9.917 1.00 17.83 C
ATOM 263 C THR A 31 18.277 2.100 9.943 1.00 17.27 C
ATOM 264 O THR A 31 19.474 2.188 9.835 1.00 17.29 O
ATOM 265 CB THR A 31 17.622 4.027 8.585 1.00 18.09 C
ATOM 266 OG1 THR A 31 16.692 5.124 8.481 1.00 17.71 O
ATOM 267 CG2 THR A 31 17.261 3.097 7.402 1.00 18.76 C
ATOM 268 N LEU A 32 17.644 0.946 10.078 1.00 16.09 N
ATOM 269 CA LEU A 32 18.382 -0.294 10.028 1.00 17.76 C
ATOM 270 C LEU A 32 18.831 -0.515 8.604 1.00 17.11 C
ATOM 271 O LEU A 32 18.015 -0.388 7.665 1.00 18.15 O
ATOM 272 CB LEU A 32 17.457 -1.431 10.472 1.00 17.70 C
ATOM 273 CG LEU A 32 17.966 -2.833 10.125 1.00 20.80 C
ATOM 274 CD1 LEU A 32 19.081 -3.215 11.096 1.00 21.01 C
ATOM 275 CD2 LEU A 32 16.808 -3.840 10.190 1.00 21.24 C
ATOM 276 N PHE A 33 20.112 -0.810 8.385 1.00 16.31 N
ATOM 277 CA PHE A 33 20.519 -1.014 6.998 1.00 18.11 C
ATOM 278 C PHE A 33 21.211 -2.326 6.703 1.00 18.01 C
ATOM 279 O PHE A 33 21.237 -2.711 5.554 1.00 17.70 O
ATOM 280 CB PHE A 33 21.349 0.135 6.415 1.00 17.70 C
ATOM 281 CG PHE A 33 22.776 0.214 6.952 1.00 18.47 C
ATOM 282 CD1 PHE A 33 23.017 0.650 8.245 1.00 17.89 C
ATOM 283 CD2 PHE A 33 23.880 -0.037 6.084 1.00 17.77 C
ATOM 284 CE1 PHE A 33 24.328 0.790 8.730 1.00 20.40 C
ATOM 285 CE2 PHE A 33 25.206 0.111 6.536 1.00 17.49 C
ATOM 286 CZ PHE A 33 25.457 0.512 7.871 1.00 20.09 C
ATOM 287 N VAL A 34 21.760 -2.996 7.711 1.00 18.14 N
ATOM 288 CA VAL A 34 22.333 -4.343 7.503 1.00 17.61 C
ATOM 289 C VAL A 34 22.035 -5.235 8.713 1.00 17.92 C
ATOM 290 O VAL A 34 21.861 -4.755 9.823 1.00 16.91 O
ATOM 291 CB VAL A 34 23.850 -4.310 7.250 1.00 19.01 C
ATOM 292 CG1 VAL A 34 24.155 -3.603 5.935 1.00 16.86 C
ATOM 293 CG2 VAL A 34 24.602 -3.565 8.420 1.00 16.41 C
ATOM 294 N ARG A 35 22.019 -6.543 8.500 1.00 16.93 N
ATOM 295 CA ARG A 35 21.807 -7.462 9.586 1.00 17.74 C
ATOM 296 C ARG A 35 22.555 -8.734 9.274 1.00 17.67 C
ATOM 297 O ARG A 35 22.743 -9.064 8.102 1.00 16.61 O
ATOM 298 CB ARG A 35 20.325 -7.749 9.810 1.00 17.06 C
ATOM 299 CG ARG A 35 19.600 -8.395 8.625 1.00 18.51 C
ATOM 300 CD ARG A 35 19.764 -9.877 8.614 1.00 17.69 C
ATOM 301 NE ARG A 35 18.908 -10.474 9.591 1.00 19.24 N
ATOM 302 CZ ARG A 35 18.558 -11.740 9.597 1.00 20.29 C
ATOM 303 NH1 ARG A 35 19.079 -12.602 8.728 1.00 21.31 N
ATOM 304 NH2 ARG A 35 17.733 -12.168 10.518 1.00 19.55 N
ATOM 305 N PHE A 36 23.025 -9.382 10.321 1.00 16.29 N
ATOM 306 CA PHE A 36 23.647 -10.684 10.158 1.00 17.33 C
ATOM 307 C PHE A 36 23.171 -11.467 11.372 1.00 16.65 C
ATOM 308 O PHE A 36 23.201 -10.930 12.485 1.00 16.03 O
ATOM 309 CB PHE A 36 25.177 -10.546 10.210 1.00 16.00 C
ATOM 310 CG PHE A 36 25.896 -11.860 10.215 1.00 17.98 C
ATOM 311 CD1 PHE A 36 26.046 -12.596 11.388 1.00 17.20 C
ATOM 312 CD2 PHE A 36 26.459 -12.376 9.018 1.00 18.52 C
ATOM 313 CE1 PHE A 36 26.719 -13.844 11.384 1.00 17.57 C
ATOM 314 CE2 PHE A 36 27.174 -13.619 9.014 1.00 17.44 C
ATOM 315 CZ PHE A 36 27.302 -14.352 10.180 1.00 16.23 C
ATOM 316 N ASP A 37 22.732 -12.705 11.162 1.00 15.56 N
ATOM 317 CA ASP A 37 22.284 -13.563 12.234 1.00 16.76 C
ATOM 318 C ASP A 37 22.924 -14.902 12.013 1.00 17.42 C
ATOM 319 O ASP A 37 22.705 -15.504 10.997 1.00 16.75 O
ATOM 320 CB ASP A 37 20.778 -13.684 12.155 1.00 16.39 C
ATOM 321 CG ASP A 37 20.181 -14.467 13.287 1.00 20.64 C
ATOM 322 OD1 ASP A 37 20.902 -15.294 13.923 1.00 19.46 O
ATOM 323 OD2 ASP A 37 18.958 -14.330 13.566 1.00 19.33 O
ATOM 324 N SER A 38 23.701 -15.383 12.971 1.00 17.80 N
ATOM 325 CA SER A 38 24.420 -16.615 12.793 1.00 19.65 C
ATOM 326 C SER A 38 23.514 -17.827 12.679 1.00 21.53 C
ATOM 327 O SER A 38 23.966 -18.915 12.282 1.00 21.25 O
ATOM 328 CB SER A 38 25.371 -16.834 13.961 1.00 20.13 C
ATOM 329 OG SER A 38 24.631 -16.931 15.173 1.00 19.01 O
ATOM 330 N ASP A 39 22.246 -17.673 13.034 1.00 23.38 N
ATOM 331 CA ASP A 39 21.332 -18.796 12.988 1.00 24.86 C
ATOM 332 C ASP A 39 20.635 -18.878 11.646 1.00 26.19 C
ATOM 333 O ASP A 39 19.644 -19.562 11.497 1.00 25.68 O
ATOM 334 CB ASP A 39 20.326 -18.726 14.112 1.00 25.15 C
ATOM 336 CG ASP A 39 20.844 -19.385 15.361 1.00 24.61 C
ATOM 338 OD1 ASP A 39 22.094 -19.505 15.486 1.00 23.90 O
ATOM 340 OD2 ASP A 39 20.080 -19.820 16.249 1.00 23.82 O
ATOM 342 N ALA A 40 21.145 -18.125 10.680 1.00 28.11 N
ATOM 343 CA ALA A 40 20.579 -18.138 9.328 1.00 29.38 C
ATOM 344 C ALA A 40 21.180 -19.324 8.589 1.00 29.72 C
ATOM 345 O ALA A 40 22.224 -19.854 9.012 1.00 31.49 O
ATOM 346 CB ALA A 40 20.882 -16.795 8.635 1.00 29.57 C
ATOM 347 N ALA A 41 20.509 -19.803 7.535 1.00 30.36 N
ATOM 349 CA ALA A 41 20.957 -20.997 6.785 1.00 29.55 C
ATOM 351 C ALA A 41 22.480 -21.067 6.596 1.00 29.23 C
ATOM 353 O ALA A 41 23.163 -21.894 7.215 1.00 28.42 O
ATOM 355 CB ALA A 41 20.255 -21.063 5.433 1.00 29.90 C
ATOM 357 N SER A 42 22.980 -20.207 5.703 1.00 28.79 N
ATOM 359 CA SER A 42 24.411 -20.018 5.449 1.00 28.10 C
ATOM 361 C SER A 42 24.528 -18.527 5.615 1.00 27.31 C
ATOM 363 O SER A 42 24.326 -17.772 4.677 1.00 27.53 O
ATOM 365 CB SER A 42 24.789 -20.396 4.021 1.00 28.72 C
ATOM 367 OG SER A 42 26.086 -19.899 3.720 1.00 29.36 O
ATOM 369 N PRO A 43 24.794 -18.115 6.836 1.00 26.09 N
ATOM 370 CA PRO A 43 24.825 -16.706 7.208 1.00 24.36 C
ATOM 371 C PRO A 43 25.546 -15.714 6.316 1.00 22.25 C
ATOM 372 O PRO A 43 26.706 -15.894 6.013 1.00 20.41 O
ATOM 373 CB PRO A 43 25.469 -16.742 8.590 1.00 24.28 C
ATOM 374 CG PRO A 43 25.114 -18.038 9.140 1.00 25.50 C
ATOM 375 CD PRO A 43 25.037 -19.020 7.976 1.00 26.55 C
ATOM 376 N ARG A 44 24.874 -14.612 5.982 1.00 21.16 N
ATOM 377 CA ARG A 44 25.531 -13.564 5.226 1.00 19.35 C
ATOM 378 C ARG A 44 24.977 -12.253 5.716 1.00 19.15 C
ATOM 379 O ARG A 44 23.853 -12.184 6.149 1.00 18.98 O
ATOM 380 CB ARG A 44 25.257 -13.707 3.745 1.00 21.01 C
ATOM 381 CG ARG A 44 26.080 -14.903 3.096 1.00 22.62 C
ATOM 382 CD ARG A 44 26.458 -14.725 1.674 1.00 28.87 C
ATOM 383 NE ARG A 44 27.078 -13.437 1.331 1.00 29.87 N
ATOM 384 CZ ARG A 44 28.381 -13.211 1.240 1.00 30.00 C
ATOM 385 NH1 ARG A 44 29.268 -14.153 1.529 1.00 27.46 N
ATOM 386 NH2 ARG A 44 28.795 -12.008 0.875 1.00 34.05 N
ATOM 387 N GLU A 45 25.743 -11.186 5.613 1.00 17.94 N
ATOM 388 CA GLU A 45 25.149 -9.947 6.043 1.00 17.77 C
ATOM 389 C GLU A 45 24.197 -9.581 4.927 1.00 18.47 C
ATOM 390 O GLU A 45 24.552 -9.777 3.771 1.00 17.75 O
ATOM 391 CB GLU A 45 26.161 -8.874 6.165 1.00 18.59 C
ATOM 392 CG GLU A 45 25.441 -7.593 6.614 1.00 17.82 C
ATOM 393 CD GLU A 45 26.393 -6.558 7.062 1.00 22.18 C
ATOM 394 OE1 GLU A 45 26.640 -6.506 8.255 1.00 21.46 O
ATOM 395 OE2 GLU A 45 26.880 -5.822 6.213 1.00 22.47 O
ATOM 396 N GLU A 46 22.996 -9.120 5.263 1.00 17.25 N
ATOM 397 CA GLU A 46 21.993 -8.789 4.269 1.00 18.79 C
ATOM 398 C GLU A 46 21.593 -7.340 4.402 1.00 18.43 C
ATOM 399 O GLU A 46 21.585 -6.800 5.503 1.00 17.28 O
ATOM 400 CB GLU A 46 20.740 -9.650 4.412 1.00 19.85 C
ATOM 401 CG GLU A 46 21.009 -11.122 4.732 1.00 22.26 C
ATOM 402 CD GLU A 46 19.740 -11.947 4.952 1.00 28.04 C
ATOM 403 OE1 GLU A 46 18.645 -11.371 5.224 1.00 30.97 O
ATOM 404 OE2 GLU A 46 19.825 -13.188 4.823 1.00 31.17 O
ATOM 405 N PRO A 47 21.234 -6.723 3.280 1.00 17.27 N
ATOM 406 CA PRO A 47 20.787 -5.337 3.318 1.00 17.73 C
ATOM 407 C PRO A 47 19.373 -5.256 3.938 1.00 17.11 C
ATOM 408 O PRO A 47 18.559 -6.200 3.847 1.00 16.54 O
ATOM 409 CB PRO A 47 20.750 -4.949 1.836 1.00 16.74 C
ATOM 410 CG PRO A 47 20.546 -6.251 1.126 1.00 18.61 C
ATOM 411 CD PRO A 47 21.344 -7.255 1.917 1.00 18.16 C
ATOM 412 N ARG A 48 19.099 -4.129 4.583 1.00 17.36 N
ATOM 413 CA ARG A 48 17.778 -3.859 5.152 1.00 19.21 C
ATOM 414 C ARG A 48 17.259 -2.473 4.798 1.00 20.22 C
ATOM 415 O ARG A 48 16.245 -2.039 5.323 1.00 20.68 O
ATOM 416 CB ARG A 48 17.831 -4.005 6.646 1.00 19.47 C
ATOM 417 CG ARG A 48 17.830 -5.472 7.067 1.00 22.63 C
ATOM 418 CD ARG A 48 16.524 -6.145 6.597 1.00 23.16 C
ATOM 419 NE ARG A 48 16.365 -7.518 7.091 1.00 24.15 N
ATOM 420 CZ ARG A 48 16.820 -8.596 6.485 1.00 21.71 C
ATOM 421 NH1 ARG A 48 17.539 -8.503 5.387 1.00 22.42 N
ATOM 422 NH2 ARG A 48 16.590 -9.792 7.024 1.00 25.47 N
ATOM 423 N ALA A 49 17.982 -1.803 3.919 1.00 20.00 N
ATOM 424 CA ALA A 49 17.637 -0.465 3.463 1.00 21.39 C
ATOM 425 C ALA A 49 17.990 -0.428 1.982 1.00 21.26 C
ATOM 426 O ALA A 49 18.992 -0.983 1.539 1.00 20.12 O
ATOM 427 CB ALA A 49 18.452 0.549 4.236 1.00 21.92 C
ATOM 428 N PRO A 50 17.200 0.271 1.182 1.00 21.74 N
ATOM 429 CA PRO A 50 17.410 0.252 -0.257 1.00 21.50 C
ATOM 430 C PRO A 50 18.729 0.846 -0.704 1.00 20.79 C
ATOM 431 O PRO A 50 19.365 0.397 -1.657 1.00 20.88 O
ATOM 432 CB PRO A 50 16.235 1.111 -0.776 1.00 22.39 C
ATOM 433 CG PRO A 50 15.873 1.933 0.353 1.00 22.99 C
ATOM 434 CD PRO A 50 16.039 1.084 1.577 1.00 22.32 C
ATOM 435 N TRP A 51 19.163 1.874 -0.011 1.00 20.45 N
ATOM 436 CA TRP A 51 20.337 2.583 -0.461 1.00 20.40 C
ATOM 437 C TRP A 51 21.654 1.815 -0.246 1.00 20.21 C
ATOM 438 O TRP A 51 22.703 2.286 -0.675 1.00 21.30 O
ATOM 439 CB TRP A 51 20.371 3.948 0.213 1.00 20.79 C
ATOM 440 CG TRP A 51 20.035 3.906 1.655 1.00 21.28 C
ATOM 441 CD1 TRP A 51 18.824 4.166 2.219 1.00 18.71 C
ATOM 442 CD2 TRP A 51 20.926 3.589 2.735 1.00 19.32 C
ATOM 443 NE1 TRP A 51 18.904 4.025 3.586 1.00 17.91 N
ATOM 444 CE2 TRP A 51 20.182 3.690 3.933 1.00 19.13 C
ATOM 445 CE3 TRP A 51 22.280 3.236 2.807 1.00 18.53 C
ATOM 446 CZ2 TRP A 51 20.729 3.400 5.206 1.00 18.34 C
ATOM 447 CZ3 TRP A 51 22.840 2.975 4.060 1.00 16.82 C
ATOM 448 CH2 TRP A 51 22.059 3.084 5.248 1.00 17.10 C
ATOM 449 N ILE A 52 21.611 0.671 0.429 1.00 18.98 N
ATOM 450 CA ILE A 52 22.827 -0.082 0.674 1.00 17.79 C
ATOM 451 C ILE A 52 22.935 -1.206 -0.337 1.00 19.05 C
ATOM 452 O ILE A 52 23.998 -1.752 -0.557 1.00 17.14 O
ATOM 453 CB ILE A 52 22.900 -0.638 2.153 1.00 17.67 C
ATOM 454 CG1 ILE A 52 24.328 -1.077 2.481 1.00 16.23 C
ATOM 455 CG2 ILE A 52 22.006 -1.842 2.315 1.00 19.25 C
ATOM 456 CD1 ILE A 52 25.309 0.099 2.615 1.00 17.27 C
ATOM 457 N GLU A 53 21.833 -1.517 -1.020 1.00 18.62 N
ATOM 458 CA GLU A 53 21.858 -2.639 -1.961 1.00 19.75 C
ATOM 459 C GLU A 53 22.827 -2.398 -3.062 1.00 19.63 C
ATOM 460 O GLU A 53 23.394 -3.341 -3.621 1.00 18.80 O
ATOM 461 CB GLU A 53 20.435 -2.951 -2.513 1.00 19.83 C
ATOM 462 CG GLU A 53 19.494 -3.433 -1.378 1.00 23.61 C
ATOM 463 CD GLU A 53 18.027 -3.398 -1.777 1.00 30.19 C
ATOM 464 OE1 GLU A 53 17.749 -3.306 -2.994 1.00 33.62 O
ATOM 465 OE2 GLU A 53 17.148 -3.390 -0.890 1.00 34.38 O
ATOM 466 N GLN A 54 23.065 -1.128 -3.386 1.00 19.51 N
ATOM 467 CA GLN A 54 23.978 -0.865 -4.502 1.00 18.83 C
ATOM 468 C GLN A 54 25.424 -1.232 -4.200 1.00 17.67 C
ATOM 469 O GLN A 54 26.252 -1.233 -5.094 1.00 16.19 O
ATOM 470 CB GLN A 54 23.921 0.610 -4.904 1.00 20.41 C
ATOM 471 CG GLN A 54 24.485 1.527 -3.846 1.00 21.13 C
ATOM 472 CD GLN A 54 24.204 2.986 -4.157 1.00 26.85 C
ATOM 473 OE1 GLN A 54 25.012 3.626 -4.835 1.00 31.05 O
ATOM 474 NE2 GLN A 54 23.073 3.506 -3.681 1.00 25.45 N
ATOM 475 N GLU A 55 25.773 -1.477 -2.930 1.00 16.42 N
ATOM 476 CA GLU A 55 27.188 -1.777 -2.634 1.00 17.89 C
ATOM 477 C GLU A 55 27.546 -3.088 -3.335 1.00 18.27 C
ATOM 478 O GLU A 55 26.750 -3.999 -3.372 1.00 18.26 O
ATOM 479 CB GLU A 55 27.446 -1.948 -1.144 1.00 18.26 C
ATOM 480 CG GLU A 55 27.179 -0.700 -0.318 1.00 18.88 C
ATOM 481 CD GLU A 55 28.024 0.494 -0.782 1.00 19.53 C
ATOM 482 OE1 GLU A 55 29.040 0.308 -1.431 1.00 18.11 O
ATOM 483 OE2 GLU A 55 27.650 1.629 -0.499 1.00 22.09 O
ATOM 484 N GLY A 56 28.745 -3.177 -3.848 1.00 18.37 N
ATOM 485 CA GLY A 56 29.152 -4.359 -4.597 1.00 19.17 C
ATOM 486 C GLY A 56 29.390 -5.628 -3.799 1.00 17.77 C
ATOM 487 O GLY A 56 29.357 -5.620 -2.573 1.00 18.59 O
ATOM 488 N PRO A 57 29.689 -6.725 -4.511 1.00 17.06 N
ATOM 489 CA PRO A 57 29.935 -8.015 -3.863 1.00 16.85 C
ATOM 490 C PRO A 57 31.114 -7.977 -2.920 1.00 16.51 C
ATOM 491 O PRO A 57 31.067 -8.602 -1.883 1.00 16.89 O
ATOM 492 CB PRO A 57 30.216 -8.950 -5.042 1.00 16.57 C
ATOM 493 CG PRO A 57 30.702 -8.030 -6.135 1.00 17.17 C
ATOM 494 CD PRO A 57 29.788 -6.827 -5.974 1.00 17.50 C
ATOM 495 N GLU A 58 32.156 -7.235 -3.233 1.00 16.09 N
ATOM 496 CA GLU A 58 33.260 -7.179 -2.277 1.00 16.75 C
ATOM 497 C GLU A 58 32.881 -6.583 -0.902 1.00 16.07 C
ATOM 498 O GLU A 58 33.395 -6.986 0.147 1.00 16.15 O
ATOM 499 CB GLU A 58 34.393 -6.380 -2.861 1.00 17.60 C
ATOM 500 CG GLU A 58 34.994 -7.026 -4.096 1.00 25.30 C
ATOM 501 CD GLU A 58 36.310 -6.355 -4.470 1.00 32.58 C
ATOM 502 OE1 GLU A 58 36.464 -5.123 -4.236 1.00 36.60 O
ATOM 503 OE2 GLU A 58 37.181 -7.059 -4.991 1.00 36.81 O
ATOM 504 N TYR A 59 31.991 -5.599 -0.918 1.00 15.96 N
ATOM 505 CA TYR A 59 31.484 -5.017 0.306 1.00 16.38 C
ATOM 506 C TYR A 59 30.766 -6.079 1.109 1.00 16.48 C
ATOM 507 O TYR A 59 31.040 -6.288 2.274 1.00 14.44 O
ATOM 508 CB TYR A 59 30.459 -3.930 -0.067 1.00 16.53 C
ATOM 509 CG TYR A 59 29.770 -3.302 1.114 1.00 16.06 C
ATOM 510 CD1 TYR A 59 30.240 -2.101 1.635 1.00 19.84 C
ATOM 511 CD2 TYR A 59 28.650 -3.869 1.687 1.00 17.38 C
ATOM 512 CE1 TYR A 59 29.644 -1.503 2.718 1.00 17.48 C
ATOM 513 CE2 TYR A 59 28.015 -3.262 2.780 1.00 17.76 C
ATOM 514 CZ TYR A 59 28.528 -2.068 3.273 1.00 20.94 C
ATOM 515 OH TYR A 59 27.957 -1.397 4.300 1.00 16.62 O
ATOM 516 N TRP A 60 29.809 -6.745 0.469 1.00 16.12 N
ATOM 517 CA TRP A 60 29.088 -7.801 1.155 1.00 16.59 C
ATOM 518 C TRP A 60 29.976 -8.945 1.601 1.00 16.44 C
ATOM 519 O TRP A 60 29.759 -9.501 2.695 1.00 14.74 O
ATOM 520 CB TRP A 60 27.937 -8.303 0.282 1.00 17.73 C
ATOM 521 CG TRP A 60 27.006 -7.174 0.038 1.00 17.14 C
ATOM 522 CD1 TRP A 60 26.805 -6.523 -1.143 1.00 16.94 C
ATOM 523 CD2 TRP A 60 26.145 -6.552 0.996 1.00 16.49 C
ATOM 524 NE1 TRP A 60 25.915 -5.493 -0.967 1.00 15.20 N
ATOM 525 CE2 TRP A 60 25.487 -5.492 0.337 1.00 18.71 C
ATOM 526 CE3 TRP A 60 25.882 -6.766 2.353 1.00 17.75 C
ATOM 527 CZ2 TRP A 60 24.568 -4.642 0.987 1.00 17.50 C
ATOM 528 CZ3 TRP A 60 24.965 -5.922 3.009 1.00 18.62 C
ATOM 529 CH2 TRP A 60 24.309 -4.881 2.306 1.00 16.96 C
ATOM 530 N ASP A 61 30.974 -9.317 0.795 1.00 16.06 N
ATOM 531 CA ASP A 61 31.863 -10.391 1.235 1.00 16.05 C
ATOM 532 C ASP A 61 32.665 -9.993 2.439 1.00 15.93 C
ATOM 533 O ASP A 61 32.844 -10.772 3.377 1.00 15.62 O
ATOM 534 CB ASP A 61 32.846 -10.764 0.157 1.00 15.43 C
ATOM 535 CG ASP A 61 32.185 -11.454 -1.018 1.00 15.93 C
ATOM 536 OD1 ASP A 61 31.053 -11.884 -0.873 1.00 15.13 O
ATOM 537 OD2 ASP A 61 32.763 -11.598 -2.088 1.00 12.70 O
ATOM 538 N ARG A 62 33.148 -8.758 2.429 1.00 16.42 N
ATOM 539 CA ARG A 62 33.949 -8.309 3.571 1.00 16.75 C