mirror of https://github.com/CGAL/cgal
1356 lines
107 KiB
Plaintext
1356 lines
107 KiB
Plaintext
HEADER TOXIN 27-JUN-13 4LFQ
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TITLE HIGH RESOLUTION X-RAY CRYSTAL STRUCTURE OF L-SHK TOXIN
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COMPND MOL_ID: 1;
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COMPND 2 MOLECULE: POTASSIUM CHANNEL TOXIN SHK;
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COMPND 3 CHAIN: A;
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COMPND 4 ENGINEERED: YES
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SOURCE MOL_ID: 1;
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SOURCE 2 SYNTHETIC: YES;
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SOURCE 3 ORGANISM_SCIENTIFIC: STICHODACTYLA HELIANTHUS;
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SOURCE 4 ORGANISM_COMMON: CARRIBEAN SEA ANEMONE;
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SOURCE 5 ORGANISM_TAXID: 6123;
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SOURCE 6 OTHER_DETAILS: CHEMICAL SYNTHESIS
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KEYWDS SHK TOXIN, CHEMICAL PROTEIN SYNTHESIS, RACEMIC PROTEIN
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KEYWDS 2 CRYSTALLOGRAPHY, TOXIN
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EXPDTA X-RAY DIFFRACTION
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AUTHOR B.DANG,T.KUBOTA,K.MANDAL,F.BEZANILLA,S.B.H.KENT
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REVDAT 2 04-SEP-13 4LFQ 1 JRNL
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REVDAT 1 14-AUG-13 4LFQ 0
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JRNL AUTH B.DANG,T.KUBOTA,K.MANDAL,F.BEZANILLA,S.B.KENT
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JRNL TITL NATIVE CHEMICAL LIGATION AT ASX-CYS, GLX-CYS: CHEMICAL
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JRNL TITL 2 SYNTHESIS AND HIGH-RESOLUTION X-RAY STRUCTURE OF SHK TOXIN
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JRNL TITL 3 BY RACEMIC PROTEIN CRYSTALLOGRAPHY.
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JRNL REF J.AM.CHEM.SOC. V. 135 11911 2013
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JRNL REFN ISSN 0002-7863
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JRNL PMID 23919482
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JRNL DOI 10.1021/JA4046795
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REMARK 2
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REMARK 2 RESOLUTION. 1.06 ANGSTROMS.
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REMARK 3
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REMARK 3 REFINEMENT.
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REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_1313)
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REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN
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REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-
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REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,
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REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL
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REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE
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REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM
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REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,
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REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER
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REMARK 3 : ZWART
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REMARK 3
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REMARK 3 REFINEMENT TARGET : ML
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REMARK 3
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REMARK 3 DATA USED IN REFINEMENT.
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REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.06
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REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 24.75
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REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.390
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REMARK 3 COMPLETENESS FOR RANGE (%) : 97.9
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REMARK 3 NUMBER OF REFLECTIONS : 13002
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REMARK 3
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REMARK 3 FIT TO DATA USED IN REFINEMENT.
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REMARK 3 R VALUE (WORKING + TEST SET) : 0.132
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REMARK 3 R VALUE (WORKING SET) : 0.131
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REMARK 3 FREE R VALUE : 0.160
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REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.950
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REMARK 3 FREE R VALUE TEST SET COUNT : 644
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REMARK 3
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REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
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REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
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REMARK 3 1 24.7522 - 1.8106 0.97 2550 131 0.1334 0.1720
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REMARK 3 2 1.8106 - 1.4372 0.99 2505 118 0.1269 0.1224
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REMARK 3 3 1.4372 - 1.2555 0.99 2439 137 0.1151 0.1258
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REMARK 3 4 1.2555 - 1.1407 0.99 2484 128 0.1279 0.1766
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REMARK 3 5 1.1407 - 1.0590 0.96 2380 130 0.1538 0.2149
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REMARK 3
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REMARK 3 BULK SOLVENT MODELLING.
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REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
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REMARK 3 SOLVENT RADIUS : 1.11
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REMARK 3 SHRINKAGE RADIUS : 0.90
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REMARK 3 K_SOL : NULL
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REMARK 3 B_SOL : NULL
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REMARK 3
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REMARK 3 ERROR ESTIMATES.
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REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.100
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REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.050
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REMARK 3
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REMARK 3 B VALUES.
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REMARK 3 FROM WILSON PLOT (A**2) : NULL
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REMARK 3 MEAN B VALUE (OVERALL, A**2) : 13.57
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REMARK 3 OVERALL ANISOTROPIC B VALUE.
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REMARK 3 B11 (A**2) : NULL
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REMARK 3 B22 (A**2) : NULL
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REMARK 3 B33 (A**2) : NULL
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REMARK 3 B12 (A**2) : NULL
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REMARK 3 B13 (A**2) : NULL
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REMARK 3 B23 (A**2) : NULL
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REMARK 3
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REMARK 3 TWINNING INFORMATION.
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REMARK 3 FRACTION: NULL
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REMARK 3 OPERATOR: NULL
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REMARK 3
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REMARK 3 DEVIATIONS FROM IDEAL VALUES.
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REMARK 3 RMSD COUNT
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REMARK 3 BOND : 0.008 314
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REMARK 3 ANGLE : 1.275 416
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REMARK 3 CHIRALITY : 0.063 44
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REMARK 3 PLANARITY : 0.005 53
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REMARK 3 DIHEDRAL : 12.871 127
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REMARK 3
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REMARK 3 TLS DETAILS
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REMARK 3 NUMBER OF TLS GROUPS : NULL
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REMARK 3
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REMARK 3 NCS DETAILS
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REMARK 3 NUMBER OF NCS GROUPS : NULL
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REMARK 3
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REMARK 3 OTHER REFINEMENT REMARKS: NULL
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REMARK 4
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REMARK 4 4LFQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
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REMARK 100
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REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-JUL-13.
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REMARK 100 THE RCSB ID CODE IS RCSB080572.
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REMARK 200
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REMARK 200 EXPERIMENTAL DETAILS
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REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
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REMARK 200 DATE OF DATA COLLECTION : 07-MAR-12
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REMARK 200 TEMPERATURE (KELVIN) : 100
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REMARK 200 PH : 7
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REMARK 200 NUMBER OF CRYSTALS USED : 1
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REMARK 200
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REMARK 200 SYNCHROTRON (Y/N) : Y
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REMARK 200 RADIATION SOURCE : APS
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REMARK 200 BEAMLINE : 24-ID-C
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REMARK 200 X-RAY GENERATOR MODEL : NULL
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REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
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REMARK 200 WAVELENGTH OR RANGE (A) : 0.688
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REMARK 200 MONOCHROMATOR : NULL
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REMARK 200 OPTICS : NULL
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REMARK 200
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REMARK 200 DETECTOR TYPE : PIXEL
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REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 6M
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REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000
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REMARK 200 DATA SCALING SOFTWARE : HKL-2000
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REMARK 200
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REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13043
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REMARK 200 RESOLUTION RANGE HIGH (A) : 1.059
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REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
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REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
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REMARK 200
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REMARK 200 OVERALL.
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REMARK 200 COMPLETENESS FOR RANGE (%) : 98.3
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REMARK 200 DATA REDUNDANCY : 7.300
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REMARK 200 R MERGE (I) : 0.09300
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REMARK 200 R SYM (I) : NULL
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REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 4.0000
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REMARK 200
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REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
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REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.06
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REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.08
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REMARK 200 COMPLETENESS FOR SHELL (%) : 98.8
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REMARK 200 DATA REDUNDANCY IN SHELL : 6.30
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REMARK 200 R MERGE FOR SHELL (I) : 0.43400
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REMARK 200 R SYM FOR SHELL (I) : NULL
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REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
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REMARK 200
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REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
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REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
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REMARK 200 SOFTWARE USED: PHASER
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REMARK 200 STARTING MODEL: NULL
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REMARK 200
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REMARK 200 REMARK: NULL
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REMARK 280
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REMARK 280 CRYSTAL
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REMARK 280 SOLVENT CONTENT, VS (%): 29.52
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REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.74
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REMARK 280
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REMARK 280 CRYSTALLIZATION CONDITIONS: 2.1 M DL-MALIC ACID, PH 7, VAPOR
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REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 292K
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REMARK 290
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REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
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REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21
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REMARK 290
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REMARK 290 SYMOP SYMMETRY
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REMARK 290 NNNMMM OPERATOR
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REMARK 290 1555 X,Y,Z
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REMARK 290 2555 -X,-Y,Z+1/2
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REMARK 290 3555 -X,Y,-Z+1/2
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REMARK 290 4555 X,-Y,-Z
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REMARK 290 5555 X+1/2,Y+1/2,Z
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REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2
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REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2
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REMARK 290 8555 X+1/2,-Y+1/2,-Z
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REMARK 290
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REMARK 290 WHERE NNN -> OPERATOR NUMBER
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REMARK 290 MMM -> TRANSLATION VECTOR
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REMARK 290
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REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
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REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
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REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
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REMARK 290 RELATED MOLECULES.
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REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
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REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
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REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
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REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
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REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
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REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 13.88500
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REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
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REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000
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REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 13.88500
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REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000
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REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
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REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
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REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 20.58050
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REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 24.74550
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REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000
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REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 20.58050
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REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 24.74550
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REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 13.88500
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REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 20.58050
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REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 24.74550
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REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 13.88500
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REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 20.58050
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REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 24.74550
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REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
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REMARK 290
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REMARK 290 REMARK: NULL
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REMARK 300
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REMARK 300 BIOMOLECULE: 1
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REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
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REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
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REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
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REMARK 300 BURIED SURFACE AREA.
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REMARK 300 REMARK: BIOLOGICAL UNIT IS THE SAME AS ASYM.
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REMARK 350
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REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
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REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
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REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
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REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
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REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
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REMARK 350
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REMARK 350 BIOMOLECULE: 1
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REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
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REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
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REMARK 350 SOFTWARE USED: PISA
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REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
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REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
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REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
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REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
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REMARK 375
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REMARK 375 SPECIAL POSITION
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REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
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REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
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REMARK 375 POSITIONS.
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REMARK 375
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REMARK 375 ATOM RES CSSEQI
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REMARK 375 HOH A 102 LIES ON A SPECIAL POSITION.
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REMARK 375 HOH A 123 LIES ON A SPECIAL POSITION.
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REMARK 375 HOH A 105 LIES ON A SPECIAL POSITION.
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REMARK 500
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REMARK 500 GEOMETRY AND STEREOCHEMISTRY
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REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
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REMARK 500
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REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
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REMARK 500
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REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
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REMARK 500 O HOH A 113 O HOH A 144 2.10
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REMARK 500 O HOH A 144 O HOH A 146 2.16
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REMARK 500 O HOH A 140 O HOH A 160 2.19
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REMARK 500
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REMARK 500 REMARK: NULL
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REMARK 500
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REMARK 500 GEOMETRY AND STEREOCHEMISTRY
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REMARK 500 SUBTOPIC: CLOSE CONTACTS
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REMARK 500
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REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
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REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
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REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
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REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
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REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
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REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
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REMARK 500
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REMARK 500 DISTANCE CUTOFF:
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REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
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REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
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REMARK 500
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REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
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REMARK 500 HD1 HIS A 19 HD1 HIS A 19 3455 1.34
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REMARK 500 O HOH A 142 O HOH A 142 3455 2.03
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REMARK 500 O HOH A 154 O HOH A 155 3455 2.08
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REMARK 500 O HOH A 154 O HOH A 158 1556 2.18
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REMARK 500
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REMARK 500 REMARK: NULL
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REMARK 900
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REMARK 900 RELATED ENTRIES
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REMARK 900 RELATED ID: 4LFS RELATED DB: PDB
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DBREF 4LFQ A 1 35 UNP P29187 TXSHK_STOHE 1 35
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SEQRES 1 A 35 ARG SER CYS ILE ASP THR ILE PRO LYS SER ARG CYS THR
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SEQRES 2 A 35 ALA PHE GLN CYS LYS HIS SER MET LYS TYR ARG LEU SER
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SEQRES 3 A 35 PHE CYS ARG LYS THR CYS GLY THR CYS
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FORMUL 2 HOH *60(H2 O)
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HELIX 1 1 PRO A 8 CYS A 12 5 5
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HELIX 2 2 THR A 13 SER A 20 1 8
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HELIX 3 3 SER A 20 PHE A 27 1 8
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SSBOND 1 CYS A 3 CYS A 35 1555 1555 2.00
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SSBOND 2 CYS A 12 CYS A 28 1555 1555 2.03
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SSBOND 3 CYS A 17 CYS A 32 1555 1555 2.03
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LINK SG CYS A 3 SG CYS A 35 1555 1555 2.00
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LINK SG CYS A 12 SG CYS A 28 1555 1555 2.03
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LINK SG CYS A 17 SG CYS A 32 1555 1555 2.03
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CRYST1 41.161 49.491 27.770 90.00 90.00 90.00 C 2 2 21 8
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ORIGX1 1.000000 0.000000 0.000000 0.00000
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ORIGX2 0.000000 1.000000 0.000000 0.00000
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ORIGX3 0.000000 0.000000 1.000000 0.00000
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SCALE1 0.024295 0.000000 0.000000 0.00000
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SCALE2 0.000000 0.020206 0.000000 0.00000
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SCALE3 0.000000 0.000000 0.036010 0.00000
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ATOM 1 N ARG A 1 -5.070 6.169 -17.303 1.00 26.53 N
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ANISOU 1 N ARG A 1 4241 2795 3045 491 -1117 145 N
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ATOM 2 CA ARG A 1 -4.912 4.716 -16.976 1.00 20.38 C
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ANISOU 2 CA ARG A 1 3674 2065 2003 799 -963 -403 C
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ATOM 3 C ARG A 1 -3.874 4.513 -15.895 1.00 20.70 C
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ANISOU 3 C ARG A 1 3328 2237 2299 816 -909 101 C
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ATOM 4 O ARG A 1 -2.923 3.742 -16.037 1.00 28.39 O
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ANISOU 4 O ARG A 1 3785 3445 3556 1037 -262 315 O
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ATOM 5 CB ARG A 1 -4.532 3.931 -18.213 1.00 18.20 C
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ANISOU 5 CB ARG A 1 3082 1729 2105 578 -768 -551 C
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ATOM 6 CG ARG A 1 -5.600 3.975 -19.272 1.00 15.24 C
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ANISOU 6 CG ARG A 1 2696 1539 1557 418 -651 -254 C
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ATOM 7 CD ARG A 1 -5.107 3.334 -20.531 1.00 14.04 C
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ANISOU 7 CD ARG A 1 2609 1149 1578 -17 -348 117 C
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ATOM 8 NE ARG A 1 -6.149 3.237 -21.550 1.00 12.29 N
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ANISOU 8 NE ARG A 1 1998 1008 1662 12 -494 207 N
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ATOM 9 CZ ARG A 1 -6.506 4.228 -22.369 1.00 12.14 C
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ANISOU 9 CZ ARG A 1 2170 974 1470 155 -158 185 C
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ATOM 10 NH1 ARG A 1 -7.468 4.037 -23.283 1.00 7.82 N
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ANISOU 10 NH1 ARG A 1 1291 836 846 -82 -232 92 N
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ATOM 11 NH2 ARG A 1 -5.893 5.405 -22.295 1.00 14.54 N
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ANISOU 11 NH2 ARG A 1 1754 1265 2506 -75 -368 309 N
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ATOM 12 H1 ARG A 1 -5.935 6.383 -17.296 1.00 21.34 H
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ATOM 13 H2 ARG A 1 -4.638 6.662 -16.701 1.00 46.33 H
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ATOM 14 H3 ARG A 1 -4.732 6.327 -18.111 1.00 47.60 H
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ATOM 15 HA ARG A 1 -5.757 4.372 -16.646 1.00 33.95 H
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ATOM 16 HB2 ARG A 1 -3.717 4.299 -18.588 1.00 38.30 H
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ATOM 17 HB3 ARG A 1 -4.396 3.002 -17.969 1.00 31.66 H
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ATOM 18 HG2 ARG A 1 -6.384 3.492 -18.965 1.00 32.71 H
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ATOM 19 HG3 ARG A 1 -5.826 4.898 -19.473 1.00 9.33 H
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ATOM 20 HD2 ARG A 1 -4.373 3.855 -20.891 1.00 35.89 H
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ATOM 21 HD3 ARG A 1 -4.806 2.435 -20.327 1.00 10.29 H
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ATOM 22 HE ARG A 1 -6.590 2.500 -21.599 1.00 13.16 H
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ATOM 23 HH11 ARG A 1 -7.868 3.279 -23.336 1.00 7.14 H
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ATOM 24 HH12 ARG A 1 -7.697 4.679 -23.809 1.00 15.64 H
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ATOM 25 HH21 ARG A 1 -5.272 5.534 -21.715 1.00 47.12 H
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ATOM 26 HH22 ARG A 1 -6.123 6.043 -22.825 1.00 32.51 H
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ATOM 27 N ASER A 2 -4.035 5.271 -14.825 0.70 15.68 N
|
|
ANISOU 27 N ASER A 2 2939 2165 854 144 -50 -98 N
|
|
ATOM 28 N BSER A 2 -4.114 5.191 -14.783 0.30 17.89 N
|
|
ANISOU 28 N BSER A 2 3117 2393 1288 253 -86 -13 N
|
|
ATOM 29 CA ASER A 2 -3.225 5.118 -13.634 0.70 12.66 C
|
|
ANISOU 29 CA ASER A 2 2320 1745 747 269 264 177 C
|
|
ATOM 30 CA BSER A 2 -3.218 5.190 -13.645 0.30 16.15 C
|
|
ANISOU 30 CA BSER A 2 2750 2294 1091 272 216 140 C
|
|
ATOM 31 C ASER A 2 -4.187 5.020 -12.481 0.70 12.87 C
|
|
ANISOU 31 C ASER A 2 2291 1757 842 582 109 333 C
|
|
ATOM 32 C BSER A 2 -4.079 5.202 -12.390 0.30 14.85 C
|
|
ANISOU 32 C BSER A 2 2436 2222 985 528 -13 364 C
|
|
ATOM 33 O ASER A 2 -5.305 5.541 -12.542 0.70 16.60 O
|
|
ANISOU 33 O ASER A 2 2382 2538 1389 1144 133 618 O
|
|
ATOM 34 O BSER A 2 -5.016 5.995 -12.286 0.30 18.24 O
|
|
ANISOU 34 O BSER A 2 2617 2734 1578 1185 175 233 O
|
|
ATOM 35 CB ASER A 2 -2.321 6.327 -13.427 0.70 20.93 C
|
|
ANISOU 35 CB ASER A 2 2795 2710 2446 18 733 281 C
|
|
ATOM 36 CB BSER A 2 -2.324 6.430 -13.707 0.30 22.52 C
|
|
ANISOU 36 CB BSER A 2 2935 2833 2790 117 517 -1 C
|
|
ATOM 37 OG ASER A 2 -1.371 6.438 -14.466 0.70 27.07 O
|
|
ANISOU 37 OG ASER A 2 3106 3459 3722 -55 209 408 O
|
|
ATOM 38 OG BSER A 2 -1.771 6.749 -12.445 0.30 26.16 O
|
|
ANISOU 38 OG BSER A 2 3128 3306 3507 79 220 129 O
|
|
ATOM 39 H ASER A 2 -4.624 5.895 -14.763 0.70 35.58 H
|
|
ATOM 40 H BSER A 2 -4.818 5.669 -14.660 0.30 25.02 H
|
|
ATOM 41 HA ASER A 2 -2.688 4.311 -13.676 0.70 30.35 H
|
|
ATOM 42 HA BSER A 2 -2.665 4.394 -13.645 0.30 24.35 H
|
|
ATOM 43 HB2ASER A 2 -2.867 7.129 -13.413 0.70 28.47 H
|
|
ATOM 44 HB2BSER A 2 -1.599 6.257 -14.326 0.30 29.34 H
|
|
ATOM 45 HB3ASER A 2 -1.859 6.229 -12.581 0.70 29.40 H
|
|
ATOM 46 HB3BSER A 2 -2.852 7.180 -14.023 0.30 29.40 H
|
|
ATOM 47 HG ASER A 2 -1.038 7.208 -14.461 0.70 33.38 H
|
|
ATOM 48 HG BSER A 2 -1.344 7.471 -12.498 0.30 26.52 H
|
|
ATOM 49 N CYS A 3 -3.756 4.334 -11.436 1.00 11.13 N
|
|
ANISOU 49 N CYS A 3 2036 1408 785 183 313 45 N
|
|
ATOM 50 CA CYS A 3 -4.550 4.195 -10.240 1.00 9.41 C
|
|
ANISOU 50 CA CYS A 3 1790 1029 757 -262 473 -112 C
|
|
ATOM 51 C CYS A 3 -4.022 5.144 -9.178 1.00 8.12 C
|
|
ANISOU 51 C CYS A 3 1524 946 616 -260 276 -114 C
|
|
ATOM 52 O CYS A 3 -2.968 4.898 -8.613 1.00 9.42 O
|
|
ANISOU 52 O CYS A 3 1662 903 1015 -68 84 -69 O
|
|
ATOM 53 CB CYS A 3 -4.469 2.746 -9.776 1.00 11.91 C
|
|
ANISOU 53 CB CYS A 3 2220 1037 1266 -219 391 -270 C
|
|
ATOM 54 SG CYS A 3 -5.279 2.449 -8.235 1.00 10.93 S
|
|
ANISOU 54 SG CYS A 3 2207 1044 904 -232 373 -77 S
|
|
ATOM 55 H CYS A 3 -3.033 3.871 -11.430 1.00 26.31 H
|
|
ATOM 56 HA CYS A 3 -5.479 4.409 -10.414 1.00 17.50 H
|
|
ATOM 57 HB2 CYS A 3 -4.887 2.180 -10.442 1.00 9.43 H
|
|
ATOM 58 HB3 CYS A 3 -3.536 2.502 -9.674 1.00 10.23 H
|
|
ATOM 59 N ILE A 4 -4.738 6.244 -8.947 1.00 7.68 N
|
|
ANISOU 59 N ILE A 4 1368 867 683 -38 91 -29 N
|
|
ATOM 60 CA ILE A 4 -4.294 7.273 -8.003 1.00 6.97 C
|
|
ANISOU 60 CA ILE A 4 1394 721 533 11 87 54 C
|
|
ATOM 61 C ILE A 4 -5.436 7.702 -7.101 1.00 6.85 C
|
|
ANISOU 61 C ILE A 4 1116 758 727 -87 -128 32 C
|
|
ATOM 62 O ILE A 4 -6.612 7.511 -7.416 1.00 8.96 O
|
|
ANISOU 62 O ILE A 4 1544 1090 772 -10 -59 -152 O
|
|
ATOM 63 CB ILE A 4 -3.689 8.537 -8.686 1.00 9.08 C
|
|
ANISOU 63 CB ILE A 4 1727 871 853 -49 214 251 C
|
|
ATOM 64 CG1 ILE A 4 -4.719 9.297 -9.522 1.00 9.88 C
|
|
ANISOU 64 CG1 ILE A 4 1881 1055 820 270 -119 321 C
|
|
ATOM 65 CG2 ILE A 4 -2.514 8.141 -9.544 1.00 10.51 C
|
|
ANISOU 65 CG2 ILE A 4 1918 1223 854 -144 315 331 C
|
|
ATOM 66 CD1 ILE A 4 -4.285 10.722 -9.826 1.00 11.12 C
|
|
ANISOU 66 CD1 ILE A 4 2034 1174 1018 -81 -470 389 C
|
|
ATOM 67 H ILE A 4 -5.488 6.421 -9.328 1.00 33.42 H
|
|
ATOM 68 HA ILE A 4 -3.601 6.903 -7.436 1.00 6.97 H
|
|
ATOM 69 HB ILE A 4 -3.369 9.130 -7.988 1.00 18.99 H
|
|
ATOM 70 HG12 ILE A 4 -4.839 8.832 -10.365 1.00 18.23 H
|
|
ATOM 71 HG13 ILE A 4 -5.560 9.338 -9.046 1.00 8.28 H
|
|
ATOM 72 HG21 ILE A 4 -2.134 8.940 -9.938 1.00 18.21 H
|
|
ATOM 73 HG22 ILE A 4 -1.853 7.700 -8.989 1.00 15.20 H
|
|
ATOM 74 HG23 ILE A 4 -2.820 7.544 -10.245 1.00 9.70 H
|
|
ATOM 75 HD11 ILE A 4 -5.015 11.190 -10.259 1.00 13.40 H
|
|
ATOM 76 HD12 ILE A 4 -4.054 11.167 -8.996 1.00 8.04 H
|
|
ATOM 77 HD13 ILE A 4 -3.513 10.693 -10.411 1.00 9.08 H
|
|
ATOM 78 N ASP A 5 -5.077 8.298 -5.973 1.00 5.63 N
|
|
ANISOU 78 N ASP A 5 965 596 576 -10 -172 141 N
|
|
ATOM 79 CA ASP A 5 -6.022 9.081 -5.198 1.00 5.94 C
|
|
ANISOU 79 CA ASP A 5 1146 624 486 74 -42 72 C
|
|
ATOM 80 C ASP A 5 -6.075 10.483 -5.817 1.00 6.23 C
|
|
ANISOU 80 C ASP A 5 1182 681 503 86 30 194 C
|
|
ATOM 81 O ASP A 5 -5.052 10.992 -6.274 1.00 8.25 O
|
|
ANISOU 81 O ASP A 5 1348 587 1198 1 139 326 O
|
|
ATOM 82 CB ASP A 5 -5.595 9.179 -3.740 1.00 6.26 C
|
|
ANISOU 82 CB ASP A 5 1163 565 649 39 -165 113 C
|
|
ATOM 83 CG ASP A 5 -5.521 7.826 -3.058 1.00 6.08 C
|
|
ANISOU 83 CG ASP A 5 909 729 672 119 -23 1 C
|
|
ATOM 84 OD1 ASP A 5 -6.410 6.970 -3.299 1.00 5.54 O
|
|
ANISOU 84 OD1 ASP A 5 866 663 577 98 60 164 O
|
|
ATOM 85 OD2 ASP A 5 -4.575 7.630 -2.258 1.00 7.12 O
|
|
ANISOU 85 OD2 ASP A 5 1086 869 752 -62 -146 289 O
|
|
ATOM 86 H ASP A 5 -4.284 8.268 -5.638 1.00 6.77 H
|
|
ATOM 87 HA ASP A 5 -6.899 8.674 -5.243 1.00 4.78 H
|
|
ATOM 88 HB2 ASP A 5 -4.713 9.580 -3.705 1.00 2.98 H
|
|
ATOM 89 HB3 ASP A 5 -6.233 9.730 -3.258 1.00 4.65 H
|
|
ATOM 90 N THR A 6 -7.257 11.088 -5.840 1.00 5.45 N
|
|
ANISOU 90 N THR A 6 1106 506 458 79 -43 156 N
|
|
ATOM 91 CA THR A 6 -7.441 12.415 -6.427 1.00 6.05 C
|
|
ANISOU 91 CA THR A 6 1219 578 502 97 -49 148 C
|
|
ATOM 92 C THR A 6 -7.625 13.499 -5.353 1.00 5.60 C
|
|
ANISOU 92 C THR A 6 1177 548 401 -18 -123 92 C
|
|
ATOM 93 O THR A 6 -7.915 14.663 -5.691 1.00 6.42 O
|
|
ANISOU 93 O THR A 6 1454 500 487 -27 -174 110 O
|
|
ATOM 94 CB THR A 6 -8.622 12.420 -7.401 1.00 5.72 C
|
|
ANISOU 94 CB THR A 6 1149 626 398 41 -40 116 C
|
|
ATOM 95 OG1 THR A 6 -9.779 11.933 -6.710 1.00 7.56 O
|
|
ANISOU 95 OG1 THR A 6 1295 1065 513 -80 13 258 O
|
|
ATOM 96 CG2 THR A 6 -8.322 11.573 -8.632 1.00 6.48 C
|
|
ANISOU 96 CG2 THR A 6 1315 691 456 42 -187 86 C
|
|
ATOM 97 H THR A 6 -7.980 10.747 -5.523 1.00 4.96 H
|
|
ATOM 98 HA THR A 6 -6.655 12.646 -6.944 1.00 8.71 H
|
|
ATOM 99 HB THR A 6 -8.786 13.330 -7.692 1.00 8.14 H
|
|
ATOM 100 HG1 THR A 6 -10.446 11.950 -7.223 1.00 48.49 H
|
|
ATOM 101 HG21 THR A 6 -9.075 11.601 -9.242 1.00 14.99 H
|
|
ATOM 102 HG22 THR A 6 -7.534 11.914 -9.083 1.00 9.05 H
|
|
ATOM 103 HG23 THR A 6 -8.159 10.652 -8.370 1.00 9.49 H
|
|
ATOM 104 N ILE A 7 -7.473 13.117 -4.080 1.00 6.33 N
|
|
ANISOU 104 N ILE A 7 1378 567 462 45 -56 69 N
|
|
ATOM 105 CA ILE A 7 -7.346 14.066 -2.976 1.00 7.04 C
|
|
ANISOU 105 CA ILE A 7 1629 604 441 -77 60 9 C
|
|
ATOM 106 C ILE A 7 -6.115 13.640 -2.185 1.00 6.53 C
|
|
ANISOU 106 C ILE A 7 1198 893 391 -145 23 146 C
|
|
ATOM 107 O ILE A 7 -5.603 12.547 -2.384 1.00 7.01 O
|
|
ANISOU 107 O ILE A 7 1210 947 506 58 30 118 O
|
|
ATOM 108 CB ILE A 7 -8.621 14.094 -2.081 1.00 6.77 C
|
|
ANISOU 108 CB ILE A 7 1290 722 562 11 36 113 C
|
|
ATOM 109 CG1 ILE A 7 -8.822 12.778 -1.312 1.00 6.42 C
|
|
ANISOU 109 CG1 ILE A 7 1230 729 481 63 10 127 C
|
|
ATOM 110 CG2 ILE A 7 -9.830 14.418 -2.936 1.00 7.84 C
|
|
ANISOU 110 CG2 ILE A 7 1416 901 661 217 -86 203 C
|
|
ATOM 111 CD1 ILE A 7 -10.016 12.788 -0.390 1.00 6.89 C
|
|
ANISOU 111 CD1 ILE A 7 1530 630 458 66 -24 45 C
|
|
ATOM 112 H ILE A 7 -7.446 12.295 -3.828 1.00 8.98 H
|
|
ATOM 113 HA ILE A 7 -7.189 14.959 -3.319 1.00 8.97 H
|
|
ATOM 114 HB ILE A 7 -8.519 14.809 -1.433 1.00 9.30 H
|
|
ATOM 115 HG12 ILE A 7 -8.938 12.056 -1.948 1.00 24.13 H
|
|
ATOM 116 HG13 ILE A 7 -8.039 12.611 -0.768 1.00 6.58 H
|
|
ATOM 117 HG21 ILE A 7 -10.587 14.591 -2.352 1.00 4.99 H
|
|
ATOM 118 HG22 ILE A 7 -9.635 15.206 -3.468 1.00 13.49 H
|
|
ATOM 119 HG23 ILE A 7 -10.026 13.669 -3.520 1.00 6.78 H
|
|
ATOM 120 HD11 ILE A 7 -10.013 11.972 0.134 1.00 7.48 H
|
|
ATOM 121 HD12 ILE A 7 -9.946 13.555 0.196 1.00 8.64 H
|
|
ATOM 122 HD13 ILE A 7 -10.830 12.843 -0.915 1.00 6.58 H
|
|
ATOM 123 N PRO A 8 -5.620 14.487 -1.275 1.00 7.55 N
|
|
ANISOU 123 N PRO A 8 1343 1000 528 -315 -2 34 N
|
|
ATOM 124 CA PRO A 8 -4.469 14.075 -0.455 1.00 9.65 C
|
|
ANISOU 124 CA PRO A 8 1429 1605 631 -547 -79 231 C
|
|
ATOM 125 C PRO A 8 -4.718 12.739 0.245 1.00 8.36 C
|
|
ANISOU 125 C PRO A 8 1146 1490 540 -397 -56 -9 C
|
|
ATOM 126 O PRO A 8 -5.792 12.552 0.832 1.00 8.18 O
|
|
ANISOU 126 O PRO A 8 1220 1392 498 -292 -73 171 O
|
|
ATOM 127 CB PRO A 8 -4.343 15.210 0.562 1.00 10.78 C
|
|
ANISOU 127 CB PRO A 8 1836 1475 783 -720 -151 253 C
|
|
ATOM 128 CG PRO A 8 -4.887 16.393 -0.163 1.00 11.58 C
|
|
ANISOU 128 CG PRO A 8 1953 1513 933 -637 -12 -204 C
|
|
ATOM 129 CD PRO A 8 -6.032 15.868 -0.983 1.00 10.79 C
|
|
ANISOU 129 CD PRO A 8 2183 1150 767 -479 24 -50 C
|
|
ATOM 130 HA PRO A 8 -3.664 14.022 -0.994 1.00 29.15 H
|
|
ATOM 131 HB2 PRO A 8 -4.875 15.005 1.348 1.00 6.75 H
|
|
ATOM 132 HB3 PRO A 8 -3.410 15.341 0.794 1.00 16.96 H
|
|
ATOM 133 HG2 PRO A 8 -5.197 17.054 0.476 1.00 25.91 H
|
|
ATOM 134 HG3 PRO A 8 -4.200 16.763 -0.736 1.00 12.05 H
|
|
ATOM 135 HD2 PRO A 8 -6.848 15.876 -0.462 1.00 22.78 H
|
|
ATOM 136 HD3 PRO A 8 -6.127 16.376 -1.804 1.00 21.21 H
|
|
ATOM 137 N LYS A 9 -3.737 11.834 0.194 1.00 9.90 N
|
|
ANISOU 137 N LYS A 9 1293 1825 642 -170 21 78 N
|
|
ATOM 138 CA LYS A 9 -3.896 10.485 0.720 1.00 8.92 C
|
|
ANISOU 138 CA LYS A 9 1374 1375 639 63 59 -106 C
|
|
ATOM 139 C LYS A 9 -4.350 10.478 2.167 1.00 6.99 C
|
|
ANISOU 139 C LYS A 9 999 1012 645 8 12 -19 C
|
|
ATOM 140 O LYS A 9 -5.112 9.618 2.577 1.00 7.51 O
|
|
ANISOU 140 O LYS A 9 1130 964 757 105 48 -110 O
|
|
ATOM 141 CB LYS A 9 -2.590 9.685 0.583 1.00 12.72 C
|
|
ANISOU 141 CB LYS A 9 1994 1799 1041 116 306 -166 C
|
|
ATOM 142 CG LYS A 9 -2.697 8.253 1.093 1.00 18.59 C
|
|
ANISOU 142 CG LYS A 9 2197 2408 2458 506 180 -517 C
|
|
ATOM 143 CD LYS A 9 -1.374 7.516 1.082 1.00 21.66 C
|
|
ANISOU 143 CD LYS A 9 2665 2546 3018 699 201 -465 C
|
|
ATOM 144 CE LYS A 9 -1.457 6.287 1.985 1.00 27.93 C
|
|
ANISOU 144 CE LYS A 9 3272 3277 4061 610 -93 -29 C
|
|
ATOM 145 NZ LYS A 9 -0.147 5.586 2.169 1.00 34.13 N
|
|
ANISOU 145 NZ LYS A 9 4047 4153 4766 454 62 169 N
|
|
ATOM 146 H LYS A 9 -2.962 11.983 -0.146 1.00 17.69 H
|
|
ATOM 147 HA LYS A 9 -4.575 10.029 0.197 1.00 16.72 H
|
|
ATOM 148 HB2 LYS A 9 -2.344 9.651 -0.355 1.00 8.12 H
|
|
ATOM 149 HB3 LYS A 9 -1.895 10.131 1.092 1.00 17.04 H
|
|
ATOM 150 HG2 LYS A 9 -3.020 8.257 2.007 1.00 31.46 H
|
|
ATOM 151 HG3 LYS A 9 -3.315 7.767 0.527 1.00 43.40 H
|
|
ATOM 152 HD2 LYS A 9 -1.174 7.225 0.179 1.00 20.63 H
|
|
ATOM 153 HD3 LYS A 9 -0.675 8.100 1.414 1.00 22.25 H
|
|
ATOM 154 HE2 LYS A 9 -1.770 6.562 2.861 1.00 32.69 H
|
|
ATOM 155 HE3 LYS A 9 -2.082 5.653 1.598 1.00 32.19 H
|
|
ATOM 156 HZ1 LYS A 9 0.483 6.172 2.398 1.00 50.44 H
|
|
ATOM 157 HZ2 LYS A 9 -0.218 4.974 2.812 1.00 53.81 H
|
|
ATOM 158 HZ3 LYS A 9 0.093 5.183 1.413 1.00 51.59 H
|
|
ATOM 159 N SER A 10 -3.869 11.420 2.969 1.00 7.60 N
|
|
ANISOU 159 N SER A 10 1171 1082 636 -76 -69 -25 N
|
|
ATOM 160 CA SER A 10 -4.225 11.423 4.383 1.00 8.25 C
|
|
ANISOU 160 CA SER A 10 1232 1410 494 -86 -107 -226 C
|
|
ATOM 161 C SER A 10 -5.716 11.613 4.627 1.00 7.29 C
|
|
ANISOU 161 C SER A 10 1340 874 556 -65 -21 16 C
|
|
ATOM 162 O SER A 10 -6.209 11.219 5.688 1.00 8.27 O
|
|
ANISOU 162 O SER A 10 1456 1234 453 184 50 158 O
|
|
ATOM 163 CB SER A 10 -3.438 12.487 5.131 1.00 13.23 C
|
|
ANISOU 163 CB SER A 10 1360 2641 1027 9 -68 -650 C
|
|
ATOM 164 OG SER A 10 -2.094 12.063 5.277 1.00 18.26 O
|
|
ANISOU 164 OG SER A 10 1633 3429 1875 152 -160 -910 O
|
|
ATOM 165 H SER A 10 -3.346 12.056 2.724 1.00 6.92 H
|
|
ATOM 166 HA SER A 10 -3.980 10.563 4.759 1.00 18.71 H
|
|
ATOM 167 HB2 SER A 10 -3.460 13.315 4.625 1.00 14.20 H
|
|
ATOM 168 HB3 SER A 10 -3.830 12.623 6.009 1.00 11.15 H
|
|
ATOM 169 HG SER A 10 -1.763 11.893 4.524 1.00 29.36 H
|
|
ATOM 170 N ARG A 11 -6.427 12.213 3.670 1.00 6.38 N
|
|
ANISOU 170 N ARG A 11 1393 664 369 56 -16 49 N
|
|
ATOM 171 CA ARG A 11 -7.869 12.372 3.809 1.00 6.46 C
|
|
ANISOU 171 CA ARG A 11 1272 761 423 232 51 3 C
|
|
ATOM 172 C ARG A 11 -8.629 11.084 3.525 1.00 6.51 C
|
|
ANISOU 172 C ARG A 11 1155 713 604 96 -32 74 C
|
|
ATOM 173 O ARG A 11 -9.811 10.986 3.836 1.00 7.26 O
|
|
ANISOU 173 O ARG A 11 1222 784 751 191 -15 -110 O
|
|
ATOM 174 CB ARG A 11 -8.376 13.466 2.881 1.00 7.17 C
|
|
ANISOU 174 CB ARG A 11 1267 793 663 188 73 28 C
|
|
ATOM 175 CG ARG A 11 -7.801 14.831 3.155 1.00 9.22 C
|
|
ANISOU 175 CG ARG A 11 1515 745 1244 6 18 56 C
|
|
ATOM 176 CD ARG A 11 -8.453 15.863 2.229 1.00 11.46 C
|
|
ANISOU 176 CD ARG A 11 2095 977 1280 -206 -145 5 C
|
|
ATOM 177 NE ARG A 11 -7.723 17.118 2.209 1.00 13.58 N
|
|
ANISOU 177 NE ARG A 11 2412 1245 1501 -43 287 -60 N
|
|
ATOM 178 CZ ARG A 11 -7.990 18.127 1.386 1.00 14.42 C
|
|
ANISOU 178 CZ ARG A 11 2329 1286 1863 -15 -323 465 C
|
|
ATOM 179 NH1 ARG A 11 -8.982 18.035 0.510 1.00 19.50 N
|
|
ANISOU 179 NH1 ARG A 11 3006 1814 2590 290 -440 1023 N
|
|
ATOM 180 NH2 ARG A 11 -7.264 19.232 1.444 1.00 19.33 N
|
|
ANISOU 180 NH2 ARG A 11 2762 1431 3150 -144 -307 780 N
|
|
ATOM 181 H ARG A 11 -6.101 12.532 2.940 1.00 15.54 H
|
|
ATOM 182 HA ARG A 11 -8.074 12.639 4.719 1.00 3.70 H
|
|
ATOM 183 HB2 ARG A 11 -8.159 13.230 1.966 1.00 7.11 H
|
|
ATOM 184 HB3 ARG A 11 -9.338 13.525 2.982 1.00 5.34 H
|
|
ATOM 185 HG2 ARG A 11 -7.974 15.079 4.077 1.00 9.89 H
|
|
ATOM 186 HG3 ARG A 11 -6.847 14.821 2.980 1.00 9.96 H
|
|
ATOM 187 HD2 ARG A 11 -8.472 15.510 1.326 1.00 22.18 H
|
|
ATOM 188 HD3 ARG A 11 -9.356 16.047 2.533 1.00 6.82 H
|
|
ATOM 189 HE ARG A 11 -7.043 17.193 2.732 1.00 11.18 H
|
|
ATOM 190 HH11 ARG A 11 -9.458 17.319 0.470 1.00 17.51 H
|
|
ATOM 191 HH12 ARG A 11 -9.151 18.691 -0.019 1.00 42.25 H
|
|
ATOM 192 HH21 ARG A 11 -6.621 19.293 2.011 1.00 29.52 H
|
|
ATOM 193 HH22 ARG A 11 -7.434 19.888 0.913 1.00 17.26 H
|
|
ATOM 194 N CYS A 12 -7.950 10.119 2.915 1.00 5.67 N
|
|
ANISOU 194 N CYS A 12 1017 623 514 55 124 -103 N
|
|
ATOM 195 CA CYS A 12 -8.530 8.839 2.544 1.00 5.85 C
|
|
ANISOU 195 CA CYS A 12 1137 624 464 39 -120 -16 C
|
|
ATOM 196 C CYS A 12 -8.421 7.899 3.740 1.00 5.88 C
|
|
ANISOU 196 C CYS A 12 972 746 516 7 -107 -45 C
|
|
ATOM 197 O CYS A 12 -7.677 6.915 3.755 1.00 6.04 O
|
|
ANISOU 197 O CYS A 12 1048 745 504 4 -71 31 O
|
|
ATOM 198 CB CYS A 12 -7.818 8.268 1.327 1.00 5.87 C
|
|
ANISOU 198 CB CYS A 12 1098 606 524 -83 72 -87 C
|
|
ATOM 199 SG CYS A 12 -8.030 9.262 -0.152 1.00 5.86 S
|
|
ANISOU 199 SG CYS A 12 1213 616 399 8 -22 18 S
|
|
ATOM 200 H CYS A 12 -7.122 10.187 2.691 1.00 8.31 H
|
|
ATOM 201 HA CYS A 12 -9.469 8.951 2.327 1.00 3.55 H
|
|
ATOM 202 HB2 CYS A 12 -6.870 8.205 1.511 1.00 5.79 H
|
|
ATOM 203 HB3 CYS A 12 -8.174 7.383 1.142 1.00 5.10 H
|
|
ATOM 204 N THR A 13 -9.176 8.232 4.770 1.00 5.87 N
|
|
ANISOU 204 N THR A 13 1144 600 486 14 167 6 N
|
|
ATOM 205 CA THR A 13 -9.083 7.527 6.040 1.00 5.78 C
|
|
ANISOU 205 CA THR A 13 1057 681 459 9 -66 -191 C
|
|
ATOM 206 C THR A 13 -9.745 6.158 5.959 1.00 5.03 C
|
|
ANISOU 206 C THR A 13 957 607 349 -15 -205 -76 C
|
|
ATOM 207 O THR A 13 -10.536 5.873 5.060 1.00 5.48 O
|
|
ANISOU 207 O THR A 13 1063 551 470 50 15 -196 O
|
|
ATOM 208 CB THR A 13 -9.788 8.323 7.134 1.00 6.10 C
|
|
ANISOU 208 CB THR A 13 1065 661 592 36 -118 -61 C
|
|
ATOM 209 OG1 THR A 13 -11.159 8.463 6.736 1.00 6.04 O
|
|
ANISOU 209 OG1 THR A 13 1145 615 535 -23 111 -154 O
|
|
ATOM 210 CG2 THR A 13 -9.143 9.706 7.336 1.00 7.02 C
|
|
ANISOU 210 CG2 THR A 13 1264 693 710 -304 -17 -213 C
|
|
ATOM 211 H THR A 13 -9.757 8.868 4.760 1.00 27.68 H
|
|
ATOM 212 HA THR A 13 -8.152 7.414 6.288 1.00 4.30 H
|
|
ATOM 213 HB THR A 13 -9.740 7.844 7.977 1.00 4.31 H
|
|
ATOM 214 HG1 THR A 13 -11.591 8.874 7.328 1.00 9.17 H
|
|
ATOM 215 HG21 THR A 13 -9.594 10.180 8.053 1.00 8.73 H
|
|
ATOM 216 HG22 THR A 13 -8.206 9.611 7.564 1.00 5.52 H
|
|
ATOM 217 HG23 THR A 13 -9.213 10.228 6.520 1.00 7.66 H
|
|
ATOM 218 N ALA A 14 -9.438 5.310 6.931 1.00 6.13 N
|
|
ANISOU 218 N ALA A 14 1036 618 674 110 -185 -20 N
|
|
ATOM 219 CA ALA A 14 -10.131 4.031 7.045 1.00 6.89 C
|
|
ANISOU 219 CA ALA A 14 1292 596 728 93 -20 11 C
|
|
ATOM 220 C ALA A 14 -11.634 4.250 7.167 1.00 5.60 C
|
|
ANISOU 220 C ALA A 14 1322 433 371 -141 -94 -2 C
|
|
ATOM 221 O ALA A 14 -12.432 3.512 6.578 1.00 6.53 O
|
|
ANISOU 221 O ALA A 14 1460 525 496 15 -96 -139 O
|
|
ATOM 222 CB ALA A 14 -9.600 3.239 8.231 1.00 9.10 C
|
|
ANISOU 222 CB ALA A 14 1697 661 1097 112 -310 103 C
|
|
ATOM 223 H ALA A 14 -8.839 5.447 7.534 1.00 11.98 H
|
|
ATOM 224 HA ALA A 14 -9.974 3.520 6.245 1.00 48.05 H
|
|
ATOM 225 HB1 ALA A 14 -10.074 2.394 8.286 1.00 15.67 H
|
|
ATOM 226 HB2 ALA A 14 -8.653 3.078 8.101 1.00 7.29 H
|
|
ATOM 227 HB3 ALA A 14 -9.744 3.749 9.043 1.00 7.64 H
|
|
ATOM 228 N PHE A 15 -12.017 5.271 7.932 1.00 6.24 N
|
|
ANISOU 228 N PHE A 15 1377 581 412 -174 -65 -33 N
|
|
ATOM 229 CA PHE A 15 -13.415 5.578 8.123 1.00 6.87 C
|
|
ANISOU 229 CA PHE A 15 1322 781 506 -181 121 -136 C
|
|
ATOM 230 C PHE A 15 -14.089 5.868 6.774 1.00 5.22 C
|
|
ANISOU 230 C PHE A 15 986 594 403 -195 -77 -165 C
|
|
ATOM 231 O PHE A 15 -15.182 5.362 6.500 1.00 7.04 O
|
|
ANISOU 231 O PHE A 15 1364 853 456 -274 65 -168 O
|
|
ATOM 232 CB PHE A 15 -13.542 6.752 9.072 1.00 6.88 C
|
|
ANISOU 232 CB PHE A 15 1193 925 496 -113 147 -206 C
|
|
ATOM 233 CG PHE A 15 -14.935 7.027 9.482 1.00 8.58 C
|
|
ANISOU 233 CG PHE A 15 1440 1365 454 -29 153 -172 C
|
|
ATOM 234 CD1 PHE A 15 -15.515 6.297 10.497 1.00 10.50 C
|
|
ANISOU 234 CD1 PHE A 15 1528 1458 1006 -324 348 -457 C
|
|
ATOM 235 CD2 PHE A 15 -15.672 8.019 8.877 1.00 12.72 C
|
|
ANISOU 235 CD2 PHE A 15 1827 1946 1059 307 -23 -351 C
|
|
ATOM 236 CE1 PHE A 15 -16.812 6.539 10.907 1.00 14.46 C
|
|
ANISOU 236 CE1 PHE A 15 1815 2023 1656 -416 293 -857 C
|
|
ATOM 237 CE2 PHE A 15 -16.974 8.267 9.276 1.00 16.16 C
|
|
ANISOU 237 CE2 PHE A 15 1770 2638 1733 495 360 -81 C
|
|
ATOM 238 CZ PHE A 15 -17.543 7.519 10.295 1.00 15.86 C
|
|
ANISOU 238 CZ PHE A 15 1622 2649 1754 80 781 -403 C
|
|
ATOM 239 H PHE A 15 -11.479 5.801 8.348 1.00 9.29 H
|
|
ATOM 240 HA PHE A 15 -13.858 4.816 8.525 1.00 47.71 H
|
|
ATOM 241 HB2 PHE A 15 -13.025 6.568 9.873 1.00 18.38 H
|
|
ATOM 242 HB3 PHE A 15 -13.198 7.543 8.629 1.00 7.81 H
|
|
ATOM 243 HD1 PHE A 15 -15.022 5.628 10.915 1.00 22.64 H
|
|
ATOM 244 HD2 PHE A 15 -15.295 8.523 8.191 1.00 16.95 H
|
|
ATOM 245 HE1 PHE A 15 -17.188 6.032 11.590 1.00 18.66 H
|
|
ATOM 246 HE2 PHE A 15 -17.468 8.937 8.860 1.00 42.68 H
|
|
ATOM 247 HZ PHE A 15 -18.417 7.685 10.566 1.00 20.84 H
|
|
ATOM 248 N GLN A 16 -13.452 6.674 5.929 1.00 5.24 N
|
|
ANISOU 248 N GLN A 16 1140 487 363 -3 17 22 N
|
|
ATOM 249 CA GLN A 16 -14.042 6.978 4.628 1.00 5.23 C
|
|
ANISOU 249 CA GLN A 16 1023 566 398 -31 -16 -99 C
|
|
ATOM 250 C GLN A 16 -14.063 5.769 3.690 1.00 5.67 C
|
|
ANISOU 250 C GLN A 16 1068 677 409 -85 -3 -72 C
|
|
ATOM 251 O GLN A 16 -15.047 5.548 2.980 1.00 6.05 O
|
|
ANISOU 251 O GLN A 16 1123 779 396 -127 1 -219 O
|
|
ATOM 252 CB GLN A 16 -13.327 8.160 3.976 1.00 6.18 C
|
|
ANISOU 252 CB GLN A 16 1169 656 521 -1 -197 71 C
|
|
ATOM 253 CG GLN A 16 -13.539 9.478 4.709 1.00 7.91 C
|
|
ANISOU 253 CG GLN A 16 1662 767 579 62 -176 -13 C
|
|
ATOM 254 CD GLN A 16 -15.001 9.868 4.787 1.00 8.61 C
|
|
ANISOU 254 CD GLN A 16 1703 984 585 414 -113 -186 C
|
|
ATOM 255 OE1 GLN A 16 -15.632 9.669 5.825 1.00 13.06 O
|
|
ANISOU 255 OE1 GLN A 16 2097 1845 1019 835 544 420 O
|
|
ATOM 256 NE2 GLN A 16 -15.542 10.431 3.719 1.00 9.65 N
|
|
ANISOU 256 NE2 GLN A 16 1665 1390 613 503 -181 31 N
|
|
ATOM 257 H GLN A 16 -12.692 7.050 6.078 1.00 37.64 H
|
|
ATOM 258 HA GLN A 16 -14.966 7.236 4.767 1.00 6.77 H
|
|
ATOM 259 HB2 GLN A 16 -12.376 7.974 3.953 1.00 5.18 H
|
|
ATOM 260 HB3 GLN A 16 -13.662 8.266 3.070 1.00 8.96 H
|
|
ATOM 261 HG2 GLN A 16 -13.200 9.395 5.613 1.00 8.35 H
|
|
ATOM 262 HG3 GLN A 16 -13.063 10.182 4.240 1.00 24.46 H
|
|
ATOM 263 HE21 GLN A 16 -15.064 10.578 3.019 1.00 30.69 H
|
|
ATOM 264 HE22 GLN A 16 -16.375 10.649 3.724 1.00 11.51 H
|
|
ATOM 265 N CYS A 17 -12.999 4.967 3.654 1.00 4.88 N
|
|
ANISOU 265 N CYS A 17 1003 502 348 -162 -20 -127 N
|
|
ATOM 266 CA CYS A 17 -13.069 3.764 2.817 1.00 5.08 C
|
|
ANISOU 266 CA CYS A 17 903 654 373 13 -33 -81 C
|
|
ATOM 267 C CYS A 17 -14.213 2.859 3.257 1.00 5.85 C
|
|
ANISOU 267 C CYS A 17 1055 652 514 -202 158 -113 C
|
|
ATOM 268 O CYS A 17 -14.878 2.215 2.433 1.00 6.76 O
|
|
ANISOU 268 O CYS A 17 1164 838 567 -450 114 -245 O
|
|
ATOM 269 CB CYS A 17 -11.767 2.960 2.824 1.00 6.16 C
|
|
ANISOU 269 CB CYS A 17 1188 670 483 -86 -35 -33 C
|
|
ATOM 270 SG CYS A 17 -10.316 3.777 2.108 1.00 5.44 S
|
|
ANISOU 270 SG CYS A 17 1116 478 474 -6 105 -100 S
|
|
ATOM 271 H CYS A 17 -12.260 5.082 4.076 1.00 5.08 H
|
|
ATOM 272 HA CYS A 17 -13.246 4.016 1.895 1.00 3.71 H
|
|
ATOM 273 HB2 CYS A 17 -11.547 2.735 3.744 1.00 6.09 H
|
|
ATOM 274 HB3 CYS A 17 -11.921 2.142 2.320 1.00 5.36 H
|
|
ATOM 275 N ALYS A 18 -14.434 2.776 4.566 0.68 5.75 N
|
|
ANISOU 275 N ALYS A 18 1146 654 384 -144 28 -114 N
|
|
ATOM 276 N BLYS A 18 -14.451 2.813 4.562 0.32 7.38 N
|
|
ANISOU 276 N BLYS A 18 1277 938 590 -329 122 -225 N
|
|
ATOM 277 CA ALYS A 18 -15.487 1.933 5.103 0.68 6.58 C
|
|
ANISOU 277 CA ALYS A 18 1308 673 521 -248 346 -50 C
|
|
ATOM 278 CA BLYS A 18 -15.468 1.938 5.115 0.32 9.76 C
|
|
ANISOU 278 CA BLYS A 18 1602 1124 983 -398 335 -339 C
|
|
ATOM 279 C ALYS A 18 -16.877 2.460 4.774 0.68 8.57 C
|
|
ANISOU 279 C ALYS A 18 1500 933 821 -339 554 -230 C
|
|
ATOM 280 C BLYS A 18 -16.883 2.450 4.851 0.32 11.26 C
|
|
ANISOU 280 C BLYS A 18 1560 1258 1460 -465 55 -319 C
|
|
ATOM 281 O ALYS A 18 -17.762 1.690 4.405 0.68 11.89 O
|
|
ANISOU 281 O ALYS A 18 1786 1494 1237 -718 628 -618 O
|
|
ATOM 282 O BLYS A 18 -17.784 1.653 4.583 0.32 11.85 O
|
|
ANISOU 282 O BLYS A 18 1454 1364 1683 -343 94 -812 O
|
|
ATOM 283 CB ALYS A 18 -15.290 1.829 6.614 0.68 9.39 C
|
|
ANISOU 283 CB ALYS A 18 1865 880 822 -438 284 37 C
|
|
ATOM 284 CB BLYS A 18 -15.230 1.779 6.617 0.32 11.86 C
|
|
ANISOU 284 CB BLYS A 18 1865 1461 1180 -388 193 -607 C
|
|
ATOM 285 CG ALYS A 18 -16.128 0.823 7.332 0.68 12.95 C
|
|
ANISOU 285 CG ALYS A 18 2671 1283 966 -222 356 -212 C
|
|
ATOM 286 CG BLYS A 18 -15.978 0.638 7.264 0.32 17.14 C
|
|
ANISOU 286 CG BLYS A 18 2620 2162 1731 -186 382 -114 C
|
|
ATOM 287 CD ALYS A 18 -15.612 0.623 8.767 0.68 14.31 C
|
|
ANISOU 287 CD ALYS A 18 2712 1464 1261 63 59 163 C
|
|
ATOM 288 CD BLYS A 18 -15.786 0.625 8.778 0.32 18.52 C
|
|
ANISOU 288 CD BLYS A 18 2661 2231 2145 -21 396 -25 C
|
|
ATOM 289 CE ALYS A 18 -16.525 -0.282 9.592 0.68 16.94 C
|
|
ANISOU 289 CE ALYS A 18 2621 2016 1799 -636 421 653 C
|
|
ATOM 290 CE BLYS A 18 -14.316 0.568 9.162 0.32 20.94 C
|
|
ANISOU 290 CE BLYS A 18 2689 2509 2758 -16 472 -109 C
|
|
ATOM 291 NZ ALYS A 18 -16.059 -0.421 11.001 0.68 17.18 N
|
|
ANISOU 291 NZ ALYS A 18 2963 2374 1190 -969 -318 19 N
|
|
ATOM 292 NZ BLYS A 18 -14.128 0.198 10.592 0.32 20.77 N
|
|
ANISOU 292 NZ BLYS A 18 2688 2596 2606 87 7 6 N
|
|
ATOM 293 H ALYS A 18 -13.982 3.198 5.163 0.68 23.16 H
|
|
ATOM 294 H BLYS A 18 -14.032 3.282 5.149 0.32 15.11 H
|
|
ATOM 295 HA ALYS A 18 -15.408 1.043 4.728 0.68 5.61 H
|
|
ATOM 296 HA BLYS A 18 -15.387 1.062 4.706 0.32 12.53 H
|
|
ATOM 297 HB2ALYS A 18 -14.366 1.589 6.783 0.68 5.61 H
|
|
ATOM 298 HB2BLYS A 18 -14.283 1.625 6.756 0.32 8.93 H
|
|
ATOM 299 HB3ALYS A 18 -15.480 2.695 7.007 0.68 20.58 H
|
|
ATOM 300 HB3BLYS A 18 -15.499 2.597 7.063 0.32 17.57 H
|
|
ATOM 301 HG2ALYS A 18 -17.046 1.135 7.369 0.68 12.42 H
|
|
ATOM 302 HG2BLYS A 18 -16.926 0.727 7.076 0.32 26.43 H
|
|
ATOM 303 HG3ALYS A 18 -16.073 -0.025 6.867 0.68 18.22 H
|
|
ATOM 304 HG3BLYS A 18 -15.640 -0.199 6.911 0.32 19.43 H
|
|
ATOM 305 HD2ALYS A 18 -14.733 0.214 8.733 0.68 11.13 H
|
|
ATOM 306 HD2BLYS A 18 -16.164 1.435 9.155 0.32 22.83 H
|
|
ATOM 307 HD3ALYS A 18 -15.560 1.485 9.211 0.68 15.46 H
|
|
ATOM 308 HD3BLYS A 18 -16.227 -0.154 9.150 0.32 28.10 H
|
|
ATOM 309 HE2ALYS A 18 -17.418 0.097 9.608 0.68 14.17 H
|
|
ATOM 310 HE2BLYS A 18 -13.868 -0.095 8.614 0.32 23.52 H
|
|
ATOM 311 HE3ALYS A 18 -16.545 -1.165 9.191 0.68 32.44 H
|
|
ATOM 312 HE3BLYS A 18 -13.918 1.441 9.023 0.32 19.50 H
|
|
ATOM 313 HZ1ALYS A 18 -15.244 -0.781 11.017 0.68 15.91 H
|
|
ATOM 314 HZ1BLYS A 18 -14.481 -0.605 10.746 0.32 19.29 H
|
|
ATOM 315 HZ2ALYS A 18 -16.032 0.377 11.394 0.68 26.70 H
|
|
ATOM 316 HZ2BLYS A 18 -14.527 0.796 11.117 0.32 24.11 H
|
|
ATOM 317 HZ3ALYS A 18 -16.616 -0.949 11.453 0.68 22.85 H
|
|
ATOM 318 HZ3BLYS A 18 -13.260 0.174 10.788 0.32 19.54 H
|
|
ATOM 319 N HIS A 19 -17.079 3.768 4.924 1.00 8.73 N
|
|
ANISOU 319 N HIS A 19 1363 1249 705 -210 296 -277 N
|
|
ATOM 320 CA HIS A 19 -18.437 4.337 4.962 1.00 10.03 C
|
|
ANISOU 320 CA HIS A 19 1261 1724 824 -185 298 -252 C
|
|
ATOM 321 C HIS A 19 -18.849 5.232 3.811 1.00 10.24 C
|
|
ANISOU 321 C HIS A 19 1451 1769 672 -39 320 -10 C
|
|
ATOM 322 O HIS A 19 -20.028 5.579 3.720 1.00 13.90 O
|
|
ANISOU 322 O HIS A 19 1260 2416 1604 131 462 180 O
|
|
ATOM 323 CB HIS A 19 -18.640 5.121 6.258 1.00 10.06 C
|
|
ANISOU 323 CB HIS A 19 1297 1446 1077 -186 400 -364 C
|
|
ATOM 324 CG HIS A 19 -18.516 4.287 7.482 1.00 10.22 C
|
|
ANISOU 324 CG HIS A 19 1133 1698 1053 -274 399 -604 C
|
|
ATOM 325 ND1 HIS A 19 -19.381 3.260 7.764 1.00 10.28 N
|
|
ANISOU 325 ND1 HIS A 19 1335 1512 1059 4 345 -376 N
|
|
ATOM 326 CD2 HIS A 19 -17.614 4.303 8.486 1.00 10.93 C
|
|
ANISOU 326 CD2 HIS A 19 1166 2110 877 -159 227 -550 C
|
|
ATOM 327 CE1 HIS A 19 -19.043 2.692 8.903 1.00 12.98 C
|
|
ANISOU 327 CE1 HIS A 19 1877 2100 955 425 343 -297 C
|
|
ATOM 328 NE2 HIS A 19 -17.966 3.300 9.358 1.00 12.60 N
|
|
ANISOU 328 NE2 HIS A 19 1461 2516 811 117 -23 -334 N
|
|
ATOM 329 H HIS A 19 -16.450 4.352 4.978 1.00 25.85 H
|
|
ATOM 330 HA HIS A 19 -19.082 3.615 4.987 1.00 19.58 H
|
|
ATOM 331 HB2 HIS A 19 -17.972 5.821 6.305 1.00 7.06 H
|
|
ATOM 332 HB3 HIS A 19 -19.530 5.508 6.255 1.00 9.10 H
|
|
ATOM 333 HD1 HIS A 19 -20.017 3.028 7.307 1.00 3.47 H
|
|
ATOM 334 HD2 HIS A 19 -16.899 4.892 8.577 1.00 15.82 H
|
|
ATOM 335 HE1 HIS A 19 -19.476 1.971 9.301 1.00 11.00 H
|
|
ATOM 336 HE2 HIS A 19 -17.555 3.105 10.089 1.00 30.95 H
|
|
ATOM 337 N SER A 20 -17.910 5.617 2.951 1.00 9.05 N
|
|
ANISOU 337 N SER A 20 1277 1423 739 -185 110 -147 N
|
|
ATOM 338 CA SER A 20 -18.209 6.552 1.869 1.00 9.71 C
|
|
ANISOU 338 CA SER A 20 1238 1669 782 116 48 -47 C
|
|
ATOM 339 C SER A 20 -17.956 5.969 0.487 1.00 9.39 C
|
|
ANISOU 339 C SER A 20 1097 1700 772 -274 118 -112 C
|
|
ATOM 340 O SER A 20 -16.817 5.870 0.036 1.00 8.10 O
|
|
ANISOU 340 O SER A 20 1192 1226 661 -74 181 35 O
|
|
ATOM 341 CB SER A 20 -17.388 7.825 2.034 1.00 10.23 C
|
|
ANISOU 341 CB SER A 20 1704 1358 823 74 326 42 C
|
|
ATOM 342 OG SER A 20 -17.617 8.682 0.937 1.00 10.71 O
|
|
ANISOU 342 OG SER A 20 1603 1334 1133 284 107 -57 O
|
|
ATOM 343 H SER A 20 -17.091 5.357 2.974 1.00 10.12 H
|
|
ATOM 344 HA SER A 20 -19.143 6.807 1.906 1.00 22.71 H
|
|
ATOM 345 HB2 SER A 20 -17.652 8.277 2.850 1.00 14.74 H
|
|
ATOM 346 HB3 SER A 20 -16.449 7.595 2.067 1.00 7.26 H
|
|
ATOM 347 HG SER A 20 -17.278 9.435 1.087 1.00 9.92 H
|
|
ATOM 348 N MET A 21 -19.028 5.591 -0.191 1.00 10.93 N
|
|
ANISOU 348 N MET A 21 1333 1812 1006 19 188 -303 N
|
|
ATOM 349 CA MET A 21 -18.929 5.083 -1.548 1.00 11.33 C
|
|
ANISOU 349 CA MET A 21 1364 1702 1241 -24 -62 -312 C
|
|
ATOM 350 C MET A 21 -18.272 6.138 -2.430 1.00 10.62 C
|
|
ANISOU 350 C MET A 21 1272 1663 1099 227 -424 -430 C
|
|
ATOM 351 O MET A 21 -17.462 5.819 -3.289 1.00 9.71 O
|
|
ANISOU 351 O MET A 21 1299 1547 844 84 9 -309 O
|
|
ATOM 352 CB MET A 21 -20.323 4.764 -2.069 1.00 14.33 C
|
|
ANISOU 352 CB MET A 21 1450 2298 1697 -63 -344 -926 C
|
|
ATOM 353 CG MET A 21 -20.327 4.040 -3.376 1.00 17.21 C
|
|
ANISOU 353 CG MET A 21 1527 2911 2102 234 -373 -879 C
|
|
ATOM 354 SD MET A 21 -22.006 3.591 -3.818 1.00 21.56 S
|
|
ANISOU 354 SD MET A 21 2268 3418 2506 -60 -685 -1102 S
|
|
ATOM 355 CE MET A 21 -22.682 5.220 -4.156 1.00 24.48 C
|
|
ANISOU 355 CE MET A 21 2416 3433 3453 282 -1510 13 C
|
|
ATOM 356 H MET A 21 -19.830 5.620 0.116 1.00 23.22 H
|
|
ATOM 357 HA MET A 21 -18.397 4.271 -1.557 1.00 28.66 H
|
|
ATOM 358 HB2 MET A 21 -20.785 4.212 -1.419 1.00 22.56 H
|
|
ATOM 359 HB3 MET A 21 -20.803 5.598 -2.192 1.00 10.96 H
|
|
ATOM 360 HG2 MET A 21 -19.969 4.620 -4.066 1.00 32.10 H
|
|
ATOM 361 HG3 MET A 21 -19.798 3.230 -3.301 1.00 37.45 H
|
|
ATOM 362 HE1 MET A 21 -23.590 5.121 -4.484 1.00 37.83 H
|
|
ATOM 363 HE2 MET A 21 -22.682 5.742 -3.339 1.00 23.09 H
|
|
ATOM 364 HE3 MET A 21 -22.135 5.654 -4.830 1.00 23.34 H
|
|
ATOM 365 N LYS A 22 -18.632 7.400 -2.215 1.00 11.73 N
|
|
ANISOU 365 N LYS A 22 1688 1763 1005 545 -450 -98 N
|
|
ATOM 366 CA LYS A 22 -18.048 8.507 -2.979 1.00 13.03 C
|
|
ANISOU 366 CA LYS A 22 1925 1575 1449 706 -733 -192 C
|
|
ATOM 367 C LYS A 22 -16.527 8.538 -2.848 1.00 10.21 C
|
|
ANISOU 367 C LYS A 22 1997 1044 840 611 -81 -26 C
|
|
ATOM 368 O LYS A 22 -15.801 8.643 -3.833 1.00 11.13 O
|
|
ANISOU 368 O LYS A 22 2402 1078 750 692 -167 16 O
|
|
ATOM 369 CB LYS A 22 -18.636 9.835 -2.507 1.00 17.56 C
|
|
ANISOU 369 CB LYS A 22 2144 2070 2459 1094 -405 -321 C
|
|
ATOM 370 CG LYS A 22 -17.983 11.069 -3.109 1.00 20.70 C
|
|
ANISOU 370 CG LYS A 22 2659 2426 2781 1167 -745 34 C
|
|
ATOM 371 CD LYS A 22 -18.087 11.071 -4.619 1.00 25.23 C
|
|
ANISOU 371 CD LYS A 22 3399 3025 3162 608 -139 51 C
|
|
ATOM 372 CE LYS A 22 -18.472 12.445 -5.154 1.00 30.40 C
|
|
ANISOU 372 CE LYS A 22 3635 3606 4309 350 470 391 C
|
|
ATOM 373 NZ LYS A 22 -19.832 12.871 -4.707 1.00 33.02 N
|
|
ANISOU 373 NZ LYS A 22 3664 4051 4833 236 -57 79 N
|
|
ATOM 374 H LYS A 22 -19.216 7.648 -1.632 1.00 28.69 H
|
|
ATOM 375 HA LYS A 22 -18.264 8.394 -3.916 1.00 29.68 H
|
|
ATOM 376 HB2 LYS A 22 -19.577 9.856 -2.742 1.00 30.24 H
|
|
ATOM 377 HB3 LYS A 22 -18.538 9.889 -1.544 1.00 32.09 H
|
|
ATOM 378 HG2 LYS A 22 -18.431 11.861 -2.772 1.00 26.36 H
|
|
ATOM 379 HG3 LYS A 22 -17.044 11.094 -2.869 1.00 19.60 H
|
|
ATOM 380 HD2 LYS A 22 -17.228 10.825 -4.997 1.00 35.73 H
|
|
ATOM 381 HD3 LYS A 22 -18.769 10.437 -4.894 1.00 48.20 H
|
|
ATOM 382 HE2 LYS A 22 -17.831 13.101 -4.836 1.00 41.62 H
|
|
ATOM 383 HE3 LYS A 22 -18.471 12.419 -6.123 1.00 41.82 H
|
|
ATOM 384 HZ1 LYS A 22 -19.841 12.986 -3.824 1.00 47.89 H
|
|
ATOM 385 HZ2 LYS A 22 -20.055 13.637 -5.101 1.00 44.59 H
|
|
ATOM 386 HZ3 LYS A 22 -20.431 12.249 -4.924 1.00 45.22 H
|
|
ATOM 387 N TYR A 23 -16.034 8.470 -1.622 1.00 7.77 N
|
|
ANISOU 387 N TYR A 23 1367 1057 528 369 -133 90 N
|
|
ATOM 388 CA TYR A 23 -14.589 8.466 -1.429 1.00 7.44 C
|
|
ANISOU 388 CA TYR A 23 1337 889 600 222 45 94 C
|
|
ATOM 389 C TYR A 23 -13.958 7.237 -2.073 1.00 6.77 C
|
|
ANISOU 389 C TYR A 23 1061 931 579 -21 51 72 C
|
|
ATOM 390 O TYR A 23 -12.933 7.336 -2.738 1.00 7.84 O
|
|
ANISOU 390 O TYR A 23 1203 995 780 -396 345 -97 O
|
|
ATOM 391 CB TYR A 23 -14.238 8.554 0.066 1.00 7.50 C
|
|
ANISOU 391 CB TYR A 23 1497 864 488 -77 -19 48 C
|
|
ATOM 392 CG TYR A 23 -14.149 9.992 0.547 1.00 8.63 C
|
|
ANISOU 392 CG TYR A 23 1639 1171 470 120 164 96 C
|
|
ATOM 393 CD1 TYR A 23 -12.981 10.477 1.138 1.00 7.91 C
|
|
ANISOU 393 CD1 TYR A 23 1460 1036 511 -203 225 -141 C
|
|
ATOM 394 CD2 TYR A 23 -15.214 10.874 0.393 1.00 9.43 C
|
|
ANISOU 394 CD2 TYR A 23 1754 1229 602 525 156 -34 C
|
|
ATOM 395 CE1 TYR A 23 -12.873 11.800 1.552 1.00 9.29 C
|
|
ANISOU 395 CE1 TYR A 23 1728 1220 582 -3 228 -69 C
|
|
ATOM 396 CE2 TYR A 23 -15.113 12.204 0.813 1.00 11.09 C
|
|
ANISOU 396 CE2 TYR A 23 2027 1534 654 270 158 -201 C
|
|
ATOM 397 CZ TYR A 23 -13.936 12.661 1.367 1.00 10.48 C
|
|
ANISOU 397 CZ TYR A 23 2152 1186 642 -61 264 -150 C
|
|
ATOM 398 OH TYR A 23 -13.838 13.974 1.770 1.00 11.58 O
|
|
ANISOU 398 OH TYR A 23 2222 1328 849 -182 325 -200 O
|
|
ATOM 399 H TYR A 23 -16.499 8.427 -0.898 1.00 19.19 H
|
|
ATOM 400 HA TYR A 23 -14.218 9.249 -1.866 1.00 22.89 H
|
|
ATOM 401 HB2 TYR A 23 -14.912 8.091 0.587 1.00 7.01 H
|
|
ATOM 402 HB3 TYR A 23 -13.370 8.145 0.201 1.00 5.79 H
|
|
ATOM 403 HD1 TYR A 23 -12.253 9.904 1.241 1.00 3.50 H
|
|
ATOM 404 HD2 TYR A 23 -16.000 10.577 -0.002 1.00 5.97 H
|
|
ATOM 405 HE1 TYR A 23 -12.082 12.106 1.932 1.00 16.02 H
|
|
ATOM 406 HE2 TYR A 23 -15.826 12.787 0.692 1.00 9.62 H
|
|
ATOM 407 HH TYR A 23 -14.542 14.389 1.574 1.00 27.69 H
|
|
ATOM 408 N AARG A 24 -14.599 6.099 -1.871 0.45 8.75 N
|
|
ANISOU 408 N AARG A 24 1151 1222 953 -149 -121 273 N
|
|
ATOM 409 N BARG A 24 -14.543 6.053 -1.853 0.55 5.85 N
|
|
ANISOU 409 N BARG A 24 976 745 500 -56 59 168 N
|
|
ATOM 410 CA AARG A 24 -14.090 4.832 -2.338 0.45 11.63 C
|
|
ANISOU 410 CA AARG A 24 1594 1210 1615 -95 -6 538 C
|
|
ATOM 411 CA BARG A 24 -13.983 4.818 -2.413 0.55 6.26 C
|
|
ANISOU 411 CA BARG A 24 803 484 1090 62 230 205 C
|
|
ATOM 412 C AARG A 24 -13.992 4.779 -3.862 0.45 7.82 C
|
|
ANISOU 412 C AARG A 24 1274 786 913 -55 479 114 C
|
|
ATOM 413 C BARG A 24 -13.896 4.879 -3.917 0.55 7.21 C
|
|
ANISOU 413 C BARG A 24 1245 448 1046 -149 -40 3 C
|
|
ATOM 414 O AARG A 24 -13.068 4.177 -4.407 0.45 8.15 O
|
|
ANISOU 414 O AARG A 24 927 498 1671 43 26 -121 O
|
|
ATOM 415 O BARG A 24 -12.923 4.403 -4.509 0.55 9.66 O
|
|
ANISOU 415 O BARG A 24 1672 733 1265 -391 206 -105 O
|
|
ATOM 416 CB AARG A 24 -15.036 3.750 -1.839 0.45 16.10 C
|
|
ANISOU 416 CB AARG A 24 2027 1864 2224 -25 43 709 C
|
|
ATOM 417 CB BARG A 24 -14.866 3.602 -2.111 0.55 11.16 C
|
|
ANISOU 417 CB BARG A 24 1347 1332 1560 462 637 314 C
|
|
ATOM 418 CG AARG A 24 -14.513 2.357 -1.933 0.45 12.55 C
|
|
ANISOU 418 CG AARG A 24 1916 1564 1288 -345 315 -566 C
|
|
ATOM 419 CG BARG A 24 -14.722 3.005 -0.743 0.55 7.83 C
|
|
ANISOU 419 CG BARG A 24 1031 791 1154 176 -339 -262 C
|
|
ATOM 420 CD AARG A 24 -15.598 1.388 -1.542 0.45 6.16 C
|
|
ANISOU 420 CD AARG A 24 1046 597 699 52 70 140 C
|
|
ATOM 421 CD BARG A 24 -15.351 1.615 -0.680 0.55 8.55 C
|
|
ANISOU 421 CD BARG A 24 1214 977 1057 -268 -433 143 C
|
|
ATOM 422 NE AARG A 24 -16.064 1.637 -0.183 0.45 8.00 N
|
|
ANISOU 422 NE AARG A 24 1648 742 651 314 -212 56 N
|
|
ATOM 423 NE BARG A 24 -16.780 1.607 -0.995 0.55 7.82 N
|
|
ANISOU 423 NE BARG A 24 1592 770 609 -172 -196 45 N
|
|
ATOM 424 CZ AARG A 24 -17.337 1.684 0.194 0.45 8.79 C
|
|
ANISOU 424 CZ AARG A 24 1679 989 670 306 -1 -193 C
|
|
ATOM 425 CZ BARG A 24 -17.752 1.826 -0.111 0.55 7.65 C
|
|
ANISOU 425 CZ BARG A 24 1366 808 732 -165 39 255 C
|
|
ATOM 426 NH1AARG A 24 -18.325 1.486 -0.669 0.45 9.85 N
|
|
ANISOU 426 NH1AARG A 24 1647 900 1195 507 320 107 N
|
|
ATOM 427 NH1BARG A 24 -17.463 2.081 1.166 0.55 9.19 N
|
|
ANISOU 427 NH1BARG A 24 1076 1329 1085 -534 -119 430 N
|
|
ATOM 428 NH2AARG A 24 -17.623 1.920 1.466 0.45 9.06 N
|
|
ANISOU 428 NH2AARG A 24 1560 917 966 -242 240 -374 N
|
|
ATOM 429 NH2BARG A 24 -19.022 1.772 -0.501 0.55 9.26 N
|
|
ANISOU 429 NH2BARG A 24 1244 931 1343 11 -154 -220 N
|
|
ATOM 430 H AARG A 24 -15.351 6.037 -1.458 0.45 4.75 H
|
|
ATOM 431 H BARG A 24 -15.260 5.937 -1.395 0.55 0.39 H
|
|
ATOM 432 HA AARG A 24 -13.208 4.676 -1.965 0.45 8.94 H
|
|
ATOM 433 HA BARG A 24 -13.094 4.670 -2.058 0.55 1.78 H
|
|
ATOM 434 HB2AARG A 24 -15.233 3.928 -0.906 0.45 13.45 H
|
|
ATOM 435 HB2BARG A 24 -15.794 3.866 -2.215 0.55 27.50 H
|
|
ATOM 436 HB3AARG A 24 -15.855 3.791 -2.357 0.45 23.47 H
|
|
ATOM 437 HB3BARG A 24 -14.657 2.906 -2.754 0.55 23.09 H
|
|
ATOM 438 HG2AARG A 24 -14.249 2.178 -2.845 0.45 12.10 H
|
|
ATOM 439 HG2BARG A 24 -13.779 2.925 -0.526 0.55 8.93 H
|
|
ATOM 440 HG3AARG A 24 -13.764 2.246 -1.327 0.45 22.01 H
|
|
ATOM 441 HG3BARG A 24 -15.170 3.573 -0.095 0.55 6.20 H
|
|
ATOM 442 HD2AARG A 24 -16.336 1.491 -2.157 0.45 0.88 H
|
|
ATOM 443 HD2BARG A 24 -14.905 1.043 -1.323 0.55 12.88 H
|
|
ATOM 444 HD3AARG A 24 -15.251 0.483 -1.584 0.45 31.45 H
|
|
ATOM 445 HD3BARG A 24 -15.236 1.251 0.210 0.55 5.78 H
|
|
ATOM 446 HE AARG A 24 -15.468 1.740 0.429 0.45 1.08 H
|
|
ATOM 447 HE BARG A 24 -17.008 1.427 -1.805 0.55 18.22 H
|
|
ATOM 448 HH11AARG A 24 -18.159 1.330 -1.497 0.45 28.05 H
|
|
ATOM 449 HH11BARG A 24 -16.645 2.113 1.428 0.55 4.80 H
|
|
ATOM 450 HH12AARG A 24 -19.141 1.518 -0.398 0.45 5.02 H
|
|
ATOM 451 HH12BARG A 24 -18.097 2.224 1.729 0.55 26.08 H
|
|
ATOM 452 HH21AARG A 24 -16.988 2.047 2.033 0.45 27.62 H
|
|
ATOM 453 HH21BARG A 24 -19.213 1.607 -1.324 0.55 11.89 H
|
|
ATOM 454 HH22AARG A 24 -18.442 1.949 1.725 0.45 20.98 H
|
|
ATOM 455 HH22BARG A 24 -19.653 1.918 0.065 0.55 18.88 H
|
|
ATOM 456 N LEU A 25 -14.943 5.405 -4.547 1.00 7.41 N
|
|
ANISOU 456 N LEU A 25 1249 696 872 -33 170 -184 N
|
|
ATOM 457 CA LEU A 25 -15.064 5.283 -5.992 1.00 9.18 C
|
|
ANISOU 457 CA LEU A 25 1405 1029 1053 -171 -25 -303 C
|
|
ATOM 458 C LEU A 25 -14.469 6.454 -6.764 1.00 8.34 C
|
|
ANISOU 458 C LEU A 25 1441 1145 583 -74 -62 -128 C
|
|
ATOM 459 O LEU A 25 -14.147 6.298 -7.948 1.00 9.62 O
|
|
ANISOU 459 O LEU A 25 1651 1398 606 -191 -1 -209 O
|
|
ATOM 460 CB LEU A 25 -16.534 5.111 -6.375 1.00 11.82 C
|
|
ANISOU 460 CB LEU A 25 1532 1614 1344 -317 -325 -239 C
|
|
ATOM 461 CG LEU A 25 -17.213 3.856 -5.823 1.00 15.69 C
|
|
ANISOU 461 CG LEU A 25 1940 1960 2063 -621 -13 -826 C
|
|
ATOM 462 CD1 LEU A 25 -18.643 3.760 -6.320 1.00 19.12 C
|
|
ANISOU 462 CD1 LEU A 25 2122 2844 2298 -369 -743 -438 C
|
|
ATOM 463 CD2 LEU A 25 -16.453 2.610 -6.227 1.00 18.59 C
|
|
ANISOU 463 CD2 LEU A 25 2535 1867 2660 -828 580 -946 C
|
|
ATOM 464 H LEU A 25 -15.540 5.913 -4.192 1.00 3.19 H
|
|
ATOM 465 HA LEU A 25 -14.597 4.488 -6.286 1.00 15.36 H
|
|
ATOM 466 HB2 LEU A 25 -17.024 5.880 -6.043 1.00 8.67 H
|
|
ATOM 467 HB3 LEU A 25 -16.600 5.076 -7.343 1.00 23.31 H
|
|
ATOM 468 HG LEU A 25 -17.231 3.899 -4.855 1.00 40.42 H
|
|
ATOM 469 HD11 LEU A 25 -19.093 3.042 -5.848 1.00 17.36 H
|
|
ATOM 470 HD12 LEU A 25 -19.094 4.602 -6.154 1.00 29.85 H
|
|
ATOM 471 HD13 LEU A 25 -18.630 3.575 -7.272 1.00 19.40 H
|
|
ATOM 472 HD21 LEU A 25 -16.998 1.836 -6.019 1.00 29.06 H
|
|
ATOM 473 HD22 LEU A 25 -16.273 2.645 -7.181 1.00 17.45 H
|
|
ATOM 474 HD23 LEU A 25 -15.618 2.568 -5.735 1.00 15.63 H
|
|
ATOM 475 N SER A 26 -14.322 7.610 -6.123 1.00 8.11 N
|
|
ANISOU 475 N SER A 26 1482 1007 591 -205 -202 -74 N
|
|
ATOM 476 CA SER A 26 -13.938 8.819 -6.848 1.00 7.90 C
|
|
ANISOU 476 CA SER A 26 1431 1081 489 -382 -80 152 C
|
|
ATOM 477 C SER A 26 -12.681 9.519 -6.330 1.00 7.45 C
|
|
ANISOU 477 C SER A 26 1412 998 420 -209 -129 48 C
|
|
ATOM 478 O SER A 26 -11.916 10.064 -7.124 1.00 8.85 O
|
|
ANISOU 478 O SER A 26 1436 1457 470 -415 -23 60 O
|
|
ATOM 479 CB SER A 26 -15.098 9.823 -6.845 1.00 11.11 C
|
|
ANISOU 479 CB SER A 26 1114 1355 1753 -387 -409 650 C
|
|
ATOM 480 OG SER A 26 -16.263 9.250 -7.419 1.00 17.39 O
|
|
ANISOU 480 OG SER A 26 1818 1689 3102 -464 -1036 1020 O
|
|
ATOM 481 H SER A 26 -14.440 7.724 -5.279 1.00 17.86 H
|
|
ATOM 482 HA SER A 26 -13.767 8.597 -7.776 1.00 21.74 H
|
|
ATOM 483 HB2 SER A 26 -15.290 10.084 -5.931 1.00 8.24 H
|
|
ATOM 484 HB3 SER A 26 -14.841 10.602 -7.362 1.00 11.89 H
|
|
ATOM 485 HG SER A 26 -16.894 9.804 -7.404 1.00 26.79 H
|
|
ATOM 486 N PHE A 27 -12.503 9.574 -5.012 1.00 5.49 N
|
|
ANISOU 486 N PHE A 27 1142 598 348 -76 -70 5 N
|
|
ATOM 487 CA PHE A 27 -11.430 10.387 -4.425 1.00 5.28 C
|
|
ANISOU 487 CA PHE A 27 1059 471 474 -35 -89 140 C
|
|
ATOM 488 C PHE A 27 -10.217 9.570 -3.978 1.00 5.59 C
|
|
ANISOU 488 C PHE A 27 1199 473 452 -183 175 71 C
|
|
ATOM 489 O PHE A 27 -9.088 10.067 -3.922 1.00 5.84 O
|
|
ANISOU 489 O PHE A 27 1184 606 430 -218 108 127 O
|
|
ATOM 490 CB PHE A 27 -11.923 11.126 -3.191 1.00 4.78 C
|
|
ANISOU 490 CB PHE A 27 797 644 377 69 -25 52 C
|
|
ATOM 491 CG PHE A 27 -13.055 12.089 -3.437 1.00 5.87 C
|
|
ANISOU 491 CG PHE A 27 1096 657 475 206 -6 66 C
|
|
ATOM 492 CD1 PHE A 27 -13.825 12.505 -2.361 1.00 9.07 C
|
|
ANISOU 492 CD1 PHE A 27 1694 1214 538 344 20 184 C
|
|
ATOM 493 CD2 PHE A 27 -13.367 12.574 -4.695 1.00 6.54 C
|
|
ANISOU 493 CD2 PHE A 27 1177 677 632 392 171 79 C
|
|
ATOM 494 CE1 PHE A 27 -14.873 13.386 -2.527 1.00 10.95 C
|
|
ANISOU 494 CE1 PHE A 27 1904 1424 831 835 159 204 C
|
|
ATOM 495 CE2 PHE A 27 -14.418 13.457 -4.862 1.00 7.57 C
|
|
ANISOU 495 CE2 PHE A 27 1339 1016 522 126 272 75 C
|
|
ATOM 496 CZ PHE A 27 -15.176 13.863 -3.780 1.00 9.88 C
|
|
ANISOU 496 CZ PHE A 27 1385 1363 1008 529 20 200 C
|
|
ATOM 497 H PHE A 27 -12.992 9.158 -4.440 1.00 4.10 H
|
|
ATOM 498 HA PHE A 27 -11.132 11.056 -5.056 1.00 6.27 H
|
|
ATOM 499 HB2 PHE A 27 -12.236 10.473 -2.548 1.00 6.05 H
|
|
ATOM 500 HB3 PHE A 27 -11.179 11.624 -2.811 1.00 2.75 H
|
|
ATOM 501 HD1 PHE A 27 -13.627 12.187 -1.508 1.00 15.92 H
|
|
ATOM 502 HD2 PHE A 27 -12.867 12.313 -5.437 1.00 6.40 H
|
|
ATOM 503 HE1 PHE A 27 -15.378 13.653 -1.791 1.00 31.10 H
|
|
ATOM 504 HE2 PHE A 27 -14.619 13.776 -5.713 1.00 8.38 H
|
|
ATOM 505 HZ PHE A 27 -15.883 14.457 -3.897 1.00 25.54 H
|
|
ATOM 506 N CYS A 28 -10.488 8.330 -3.579 1.00 5.60 N
|
|
ANISOU 506 N CYS A 28 1044 616 467 -55 -63 -27 N
|
|
ATOM 507 CA CYS A 28 -9.523 7.483 -2.871 1.00 5.68 C
|
|
ANISOU 507 CA CYS A 28 1104 577 478 33 -83 79 C
|
|
ATOM 508 C CYS A 28 -9.419 6.095 -3.499 1.00 5.58 C
|
|
ANISOU 508 C CYS A 28 1011 664 446 -176 -2 -48 C
|
|
ATOM 509 O CYS A 28 -9.303 5.083 -2.792 1.00 5.38 O
|
|
ANISOU 509 O CYS A 28 1093 494 456 36 -22 198 O
|
|
ATOM 510 CB CYS A 28 -9.907 7.366 -1.389 1.00 6.26 C
|
|
ANISOU 510 CB CYS A 28 1264 596 517 45 -22 211 C
|
|
ATOM 511 SG CYS A 28 -9.995 8.958 -0.546 1.00 5.71 S
|
|
ANISOU 511 SG CYS A 28 1213 591 364 153 -42 59 S
|
|
ATOM 512 H CYS A 28 -11.246 7.943 -3.701 1.00 6.86 H
|
|
ATOM 513 HA CYS A 28 -8.649 7.897 -2.914 1.00 7.60 H
|
|
ATOM 514 HB2 CYS A 28 -10.781 6.954 -1.334 1.00 4.51 H
|
|
ATOM 515 HB3 CYS A 28 -9.249 6.821 -0.930 1.00 8.58 H
|
|
ATOM 516 N ARG A 29 -9.425 6.041 -4.830 1.00 6.46 N
|
|
ANISOU 516 N ARG A 29 1220 788 446 -1 46 -15 N
|
|
ATOM 517 CA ARG A 29 -9.469 4.738 -5.469 1.00 6.49 C
|
|
ANISOU 517 CA ARG A 29 1281 529 657 -86 130 -130 C
|
|
ATOM 518 C ARG A 29 -8.224 3.908 -5.153 1.00 6.47 C
|
|
ANISOU 518 C ARG A 29 1420 466 573 -33 100 -85 C
|
|
ATOM 519 O ARG A 29 -8.302 2.686 -5.003 1.00 7.09 O
|
|
ANISOU 519 O ARG A 29 1281 502 910 -107 59 12 O
|
|
ATOM 520 CB ARG A 29 -9.650 4.876 -6.978 1.00 7.38 C
|
|
ANISOU 520 CB ARG A 29 1214 922 667 25 -181 79 C
|
|
ATOM 521 CG ARG A 29 -10.964 5.523 -7.383 1.00 9.24 C
|
|
ANISOU 521 CG ARG A 29 1689 1310 511 -1 -184 25 C
|
|
ATOM 522 CD ARG A 29 -10.981 5.915 -8.854 1.00 14.34 C
|
|
ANISOU 522 CD ARG A 29 2201 2227 1022 54 -433 -168 C
|
|
ATOM 523 NE ARG A 29 -11.078 4.759 -9.736 1.00 17.68 N
|
|
ANISOU 523 NE ARG A 29 2979 2585 1153 1099 88 110 N
|
|
ATOM 524 CZ ARG A 29 -10.218 4.448 -10.705 1.00 20.54 C
|
|
ANISOU 524 CZ ARG A 29 3044 2472 2288 448 -640 -305 C
|
|
ATOM 525 NH1 ARG A 29 -9.142 5.184 -10.951 1.00 24.33 N
|
|
ANISOU 525 NH1 ARG A 29 2976 2821 3448 -85 -699 687 N
|
|
ATOM 526 NH2 ARG A 29 -10.438 3.370 -11.435 1.00 21.95 N
|
|
ANISOU 526 NH2 ARG A 29 3440 2423 2476 251 -1014 -694 N
|
|
ATOM 527 H ARG A 29 -9.405 6.716 -5.365 1.00 60.51 H
|
|
ATOM 528 HA ARG A 29 -10.230 4.251 -5.118 1.00 4.92 H
|
|
ATOM 529 HB2 ARG A 29 -8.941 5.446 -7.318 1.00 4.27 H
|
|
ATOM 530 HB3 ARG A 29 -9.600 4.000 -7.391 1.00 13.44 H
|
|
ATOM 531 HG2 ARG A 29 -11.685 4.893 -7.226 1.00 8.43 H
|
|
ATOM 532 HG3 ARG A 29 -11.102 6.324 -6.854 1.00 16.61 H
|
|
ATOM 533 HD2 ARG A 29 -11.753 6.478 -9.019 1.00 24.81 H
|
|
ATOM 534 HD3 ARG A 29 -10.170 6.405 -9.055 1.00 27.06 H
|
|
ATOM 535 HE ARG A 29 -11.734 4.218 -9.605 1.00 29.08 H
|
|
ATOM 536 HH11 ARG A 29 -8.982 5.891 -10.491 1.00 40.24 H
|
|
ATOM 537 HH12 ARG A 29 -8.605 4.955 -11.584 1.00 22.18 H
|
|
ATOM 538 HH21 ARG A 29 -11.130 2.882 -11.283 1.00 41.53 H
|
|
ATOM 539 HH22 ARG A 29 -9.888 3.154 -12.060 1.00 35.87 H
|
|
ATOM 540 N LYS A 30 -7.072 4.556 -5.077 1.00 6.95 N
|
|
ANISOU 540 N LYS A 30 1447 644 549 -62 115 40 N
|
|
ATOM 541 CA LYS A 30 -5.849 3.836 -4.777 1.00 5.80 C
|
|
ANISOU 541 CA LYS A 30 1214 454 535 88 163 69 C
|
|
ATOM 542 C LYS A 30 -5.850 3.354 -3.324 1.00 5.63 C
|
|
ANISOU 542 C LYS A 30 1071 450 620 103 119 -103 C
|
|
ATOM 543 O LYS A 30 -5.653 2.164 -3.043 1.00 6.06 O
|
|
ANISOU 543 O LYS A 30 1285 396 620 159 186 10 O
|
|
ATOM 544 CB LYS A 30 -4.625 4.692 -5.073 1.00 7.01 C
|
|
ANISOU 544 CB LYS A 30 1266 693 705 307 285 136 C
|
|
ATOM 545 CG LYS A 30 -3.322 3.975 -4.786 1.00 10.22 C
|
|
ANISOU 545 CG LYS A 30 1619 1197 1066 162 335 310 C
|
|
ATOM 546 CD LYS A 30 -2.135 4.879 -5.003 1.00 12.96 C
|
|
ANISOU 546 CD LYS A 30 1691 1623 1611 201 342 808 C
|
|
ATOM 547 CE LYS A 30 -0.833 4.117 -4.824 1.00 15.69 C
|
|
ANISOU 547 CE LYS A 30 1439 1992 2531 168 116 1151 C
|
|
ATOM 548 NZ LYS A 30 0.330 5.048 -4.700 1.00 17.93 N
|
|
ANISOU 548 NZ LYS A 30 1831 2298 2685 -242 203 1013 N
|
|
ATOM 549 H LYS A 30 -6.973 5.403 -5.191 1.00 40.10 H
|
|
ATOM 550 HA LYS A 30 -5.800 3.050 -5.350 1.00 5.74 H
|
|
ATOM 551 HB2 LYS A 30 -4.632 4.931 -6.014 1.00 17.09 H
|
|
ATOM 552 HB3 LYS A 30 -4.658 5.494 -4.528 1.00 8.14 H
|
|
ATOM 553 HG2 LYS A 30 -3.308 3.687 -3.859 1.00 6.02 H
|
|
ATOM 554 HG3 LYS A 30 -3.236 3.209 -5.377 1.00 51.15 H
|
|
ATOM 555 HD2 LYS A 30 -2.160 5.235 -5.906 1.00 29.33 H
|
|
ATOM 556 HD3 LYS A 30 -2.159 5.601 -4.355 1.00 11.50 H
|
|
ATOM 557 HE2 LYS A 30 -0.883 3.581 -4.016 1.00 34.43 H
|
|
ATOM 558 HE3 LYS A 30 -0.686 3.547 -5.595 1.00 26.49 H
|
|
ATOM 559 HZ1 LYS A 30 0.400 5.546 -5.436 1.00 15.29 H
|
|
ATOM 560 HZ2 LYS A 30 0.218 5.584 -3.999 1.00 30.76 H
|
|
ATOM 561 HZ3 LYS A 30 1.081 4.583 -4.592 1.00 29.15 H
|
|
ATOM 562 N THR A 31 -6.059 4.270 -2.390 1.00 5.64 N
|
|
ANISOU 562 N THR A 31 1133 493 515 18 92 121 N
|
|
ATOM 563 CA THR A 31 -5.964 3.931 -0.973 1.00 5.42 C
|
|
ANISOU 563 CA THR A 31 1036 585 437 -23 108 132 C
|
|
ATOM 564 C THR A 31 -7.066 2.964 -0.540 1.00 5.91 C
|
|
ANISOU 564 C THR A 31 1190 665 389 273 -75 45 C
|
|
ATOM 565 O THR A 31 -6.826 2.110 0.312 1.00 6.56 O
|
|
ANISOU 565 O THR A 31 1215 701 577 41 -100 313 O
|
|
ATOM 566 CB THR A 31 -5.932 5.211 -0.130 1.00 6.10 C
|
|
ANISOU 566 CB THR A 31 1161 603 553 -70 10 95 C
|
|
ATOM 567 OG1 THR A 31 -4.690 5.885 -0.362 1.00 8.74 O
|
|
ANISOU 567 OG1 THR A 31 1578 863 880 -121 -401 214 O
|
|
ATOM 568 CG2 THR A 31 -6.062 4.922 1.346 1.00 8.51 C
|
|
ANISOU 568 CG2 THR A 31 1673 802 758 94 -201 -50 C
|
|
ATOM 569 H THR A 31 -6.258 5.093 -2.551 1.00 8.13 H
|
|
ATOM 570 HA THR A 31 -5.118 3.481 -0.825 1.00 6.00 H
|
|
ATOM 571 HB THR A 31 -6.670 5.781 -0.400 1.00 7.27 H
|
|
ATOM 572 HG1 THR A 31 -4.620 6.087 -1.174 1.00 27.88 H
|
|
ATOM 573 HG21 THR A 31 -5.838 5.715 1.859 1.00 9.90 H
|
|
ATOM 574 HG22 THR A 31 -6.971 4.657 1.559 1.00 6.16 H
|
|
ATOM 575 HG23 THR A 31 -5.459 4.206 1.597 1.00 22.59 H
|
|
ATOM 576 N CYS A 32 -8.266 3.092 -1.113 1.00 5.33 N
|
|
ANISOU 576 N CYS A 32 1195 411 421 -48 51 40 N
|
|
ATOM 577 CA CYS A 32 -9.370 2.199 -0.791 1.00 5.64 C
|
|
ANISOU 577 CA CYS A 32 1174 584 384 3 3 58 C
|
|
ATOM 578 C CYS A 32 -9.396 0.954 -1.682 1.00 5.47 C
|
|
ANISOU 578 C CYS A 32 1147 568 364 -30 177 74 C
|
|
ATOM 579 O CYS A 32 -10.311 0.135 -1.589 1.00 6.13 O
|
|
ANISOU 579 O CYS A 32 1154 596 579 -112 325 -39 O
|
|
ATOM 580 CB CYS A 32 -10.709 2.933 -0.846 1.00 6.65 C
|
|
ANISOU 580 CB CYS A 32 1222 788 518 -135 -61 103 C
|
|
ATOM 581 SG CYS A 32 -10.890 4.354 0.244 1.00 5.36 S
|
|
ANISOU 581 SG CYS A 32 1145 408 482 41 162 47 S
|
|
ATOM 582 H CYS A 32 -8.464 3.696 -1.694 1.00 8.52 H
|
|
ATOM 583 HA CYS A 32 -9.260 1.894 0.124 1.00 7.02 H
|
|
ATOM 584 HB2 CYS A 32 -10.848 3.248 -1.755 1.00 9.31 H
|
|
ATOM 585 HB3 CYS A 32 -11.404 2.295 -0.619 1.00 5.92 H
|
|
ATOM 586 N GLY A 33 -8.378 0.790 -2.522 1.00 5.76 N
|
|
ANISOU 586 N GLY A 33 1146 587 455 -42 127 -95 N
|
|
ATOM 587 CA GLY A 33 -8.194 -0.459 -3.237 1.00 6.53 C
|
|
ANISOU 587 CA GLY A 33 1377 509 595 41 184 -69 C
|
|
ATOM 588 C GLY A 33 -9.182 -0.746 -4.338 1.00 5.86 C
|
|
ANISOU 588 C GLY A 33 1195 481 552 -66 47 -107 C
|
|
ATOM 589 O GLY A 33 -9.316 -1.905 -4.739 1.00 7.04 O
|
|
ANISOU 589 O GLY A 33 1306 538 831 -12 -104 -197 O
|
|
ATOM 590 H GLY A 33 -7.780 1.383 -2.692 1.00 8.60 H
|
|
ATOM 591 HA2 GLY A 33 -7.308 -0.470 -3.632 1.00 6.36 H
|
|
ATOM 592 HA3 GLY A 33 -8.243 -1.190 -2.601 1.00 12.90 H
|
|
ATOM 593 N THR A 34 -9.849 0.277 -4.871 1.00 6.92 N
|
|
ANISOU 593 N THR A 34 1359 579 691 -125 -13 -29 N
|
|
ATOM 594 CA THR A 34 -10.845 0.068 -5.925 1.00 7.15 C
|
|
ANISOU 594 CA THR A 34 1360 648 708 -129 -65 -15 C
|
|
ATOM 595 C THR A 34 -10.269 0.242 -7.333 1.00 6.88 C
|
|
ANISOU 595 C THR A 34 1281 701 632 -161 47 -89 C
|
|
ATOM 596 O THR A 34 -10.986 0.090 -8.322 1.00 8.91 O
|
|
ANISOU 596 O THR A 34 1673 1129 584 -38 -145 -18 O
|
|
ATOM 597 CB THR A 34 -12.053 0.978 -5.748 1.00 8.07 C
|
|
ANISOU 597 CB THR A 34 1417 797 851 -340 -82 67 C
|
|
ATOM 598 OG1 THR A 34 -11.609 2.330 -5.814 1.00 9.07 O
|
|
ANISOU 598 OG1 THR A 34 1329 794 1321 -201 116 14 O
|
|
ATOM 599 CG2 THR A 34 -12.762 0.705 -4.414 1.00 9.42 C
|
|
ANISOU 599 CG2 THR A 34 1319 1137 1123 -150 60 -141 C
|
|
ATOM 600 H THR A 34 -9.744 1.099 -4.640 1.00 43.15 H
|
|
ATOM 601 HA THR A 34 -11.173 -0.842 -5.864 1.00 14.38 H
|
|
ATOM 602 HB THR A 34 -12.685 0.815 -6.466 1.00 40.09 H
|
|
ATOM 603 HG1 THR A 34 -12.255 2.851 -5.686 1.00 28.40 H
|
|
ATOM 604 HG21 THR A 34 -13.700 0.940 -4.487 1.00 49.12 H
|
|
ATOM 605 HG22 THR A 34 -12.692 -0.237 -4.191 1.00 36.14 H
|
|
ATOM 606 HG23 THR A 34 -12.352 1.227 -3.708 1.00 57.55 H
|
|
ATOM 607 N CYS A 35 -8.976 0.542 -7.426 1.00 8.60 N
|
|
ANISOU 607 N CYS A 35 1768 942 557 -290 239 -74 N
|
|
ATOM 608 CA CYS A 35 -8.216 0.321 -8.645 1.00 9.42 C
|
|
ANISOU 608 CA CYS A 35 1763 887 930 21 320 169 C
|
|
ATOM 609 C CYS A 35 -6.893 -0.349 -8.276 1.00 11.23 C
|
|
ANISOU 609 C CYS A 35 2443 915 909 261 312 -10 C
|
|
ATOM 610 O CYS A 35 -6.594 -0.523 -7.072 1.00 11.37 O
|
|
ANISOU 610 O CYS A 35 2039 834 1448 162 152 195 O
|
|
ATOM 611 CB CYS A 35 -7.990 1.620 -9.423 1.00 10.43 C
|
|
ANISOU 611 CB CYS A 35 1727 1276 961 -43 433 153 C
|
|
ATOM 612 SG CYS A 35 -7.198 2.943 -8.529 1.00 11.12 S
|
|
ANISOU 612 SG CYS A 35 2080 910 1233 23 788 -58 S
|
|
ATOM 613 OXT CYS A 35 -6.143 -0.768 -9.167 1.00 14.76 O
|
|
ANISOU 613 OXT CYS A 35 2837 1315 1455 468 651 -155 O
|
|
ATOM 614 H CYS A 35 -8.514 0.888 -6.789 1.00 13.62 H
|
|
ATOM 615 HA CYS A 35 -8.710 -0.284 -9.220 1.00 12.67 H
|
|
ATOM 616 HB2 CYS A 35 -7.431 1.421 -10.191 1.00 10.17 H
|
|
ATOM 617 HB3 CYS A 35 -8.851 1.951 -9.725 1.00 24.25 H
|
|
TER 618 CYS A 35
|
|
HETATM 619 O HOH A 101 -9.240 8.328 -6.657 1.00 7.43 O
|
|
ANISOU 619 O HOH A 101 999 913 912 -5 -7 17 O
|
|
HETATM 620 O HOH A 102 -12.700 0.000 0.000 0.50 8.19 O
|
|
ANISOU 620 O HOH A 102 1050 1030 1033 0 0 25 O
|
|
HETATM 621 O HOH A 103 -2.036 8.420 -5.761 1.00 9.83 O
|
|
ANISOU 621 O HOH A 103 1254 1255 1227 4 6 10 O
|
|
HETATM 622 O HOH A 104 -5.026 0.194 -4.965 1.00 11.97 O
|
|
ANISOU 622 O HOH A 104 1532 1500 1515 12 9 -17 O
|
|
HETATM 623 O HOH A 105 0.000 6.857 -6.942 0.50 9.62 O
|
|
ANISOU 623 O HOH A 105 1229 1222 1206 0 7 0 O
|
|
HETATM 624 O HOH A 106 -2.051 8.298 -2.983 1.00 12.46 O
|
|
ANISOU 624 O HOH A 106 1577 1597 1559 -18 8 5 O
|
|
HETATM 625 O HOH A 107 -5.544 8.677 6.576 1.00 14.11 O
|
|
ANISOU 625 O HOH A 107 1797 1777 1787 4 6 -1 O
|
|
HETATM 626 O HOH A 108 -1.642 13.159 2.383 1.00 14.65 O
|
|
ANISOU 626 O HOH A 108 1852 1864 1850 -15 -7 7 O
|
|
HETATM 627 O HOH A 109 -3.469 -0.612 -8.744 1.00 20.91 O
|
|
ANISOU 627 O HOH A 109 2648 2648 2650 2 2 -3 O
|
|
HETATM 628 O HOH A 110 -18.336 -0.786 3.404 1.00 13.65 O
|
|
ANISOU 628 O HOH A 110 1742 1728 1718 -8 11 -13 O
|
|
HETATM 629 O HOH A 111 -7.602 6.918 -10.067 1.00 17.81 O
|
|
ANISOU 629 O HOH A 111 2255 2258 2254 -5 -6 6 O
|
|
HETATM 630 O HOH A 112 -0.388 6.391 -2.284 1.00 21.76 O
|
|
ANISOU 630 O HOH A 112 2754 2759 2753 0 1 1 O
|
|
HETATM 631 O HOH A 113 -15.617 15.533 0.654 1.00 17.83 O
|
|
ANISOU 631 O HOH A 113 2260 2261 2255 8 1 5 O
|
|
HETATM 632 O HOH A 114 -21.436 5.441 1.407 1.00 18.23 O
|
|
ANISOU 632 O HOH A 114 2304 2319 2305 -3 4 -6 O
|
|
HETATM 633 O HOH A 115 -18.456 10.940 3.837 1.00 21.88 O
|
|
ANISOU 633 O HOH A 115 2770 2769 2774 1 0 -7 O
|
|
HETATM 634 O HOH A 116 -3.117 12.014 -3.499 1.00 20.57 O
|
|
ANISOU 634 O HOH A 116 2603 2608 2605 1 6 -8 O
|
|
HETATM 635 O HOH A 117 -7.943 6.318 9.346 1.00 20.32 O
|
|
ANISOU 635 O HOH A 117 2575 2574 2570 3 -6 -1 O
|
|
HETATM 636 O HOH A 118 -4.656 7.431 4.219 1.00 16.71 O
|
|
ANISOU 636 O HOH A 118 2122 2115 2112 2 -1 3 O
|
|
HETATM 637 O HOH A 119 -20.448 2.102 1.835 1.00 24.52 O
|
|
ANISOU 637 O HOH A 119 3105 3107 3105 0 2 3 O
|
|
HETATM 638 O HOH A 120 -21.231 8.025 -0.634 1.00 25.44 O
|
|
ANISOU 638 O HOH A 120 3220 3221 3224 4 0 -3 O
|
|
HETATM 639 O HOH A 121 -2.300 4.265 -0.941 1.00 27.06 O
|
|
ANISOU 639 O HOH A 121 3428 3428 3427 2 0 -1 O
|
|
HETATM 640 O HOH A 122 -2.486 0.482 -6.210 1.00 27.48 O
|
|
ANISOU 640 O HOH A 122 3480 3480 3483 0 1 2 O
|
|
HETATM 641 O HOH A 123 -3.114 0.000 0.000 0.50 26.41 O
|
|
ANISOU 641 O HOH A 123 3346 3344 3344 0 0 1 O
|
|
HETATM 642 O HOH A 124 -19.984 13.078 4.859 1.00 23.93 O
|
|
ANISOU 642 O HOH A 124 3031 3030 3030 1 1 -4 O
|
|
HETATM 643 O HOH A 125 -2.719 9.042 7.584 1.00 32.71 O
|
|
ANISOU 643 O HOH A 125 4143 4143 4143 1 -1 0 O
|
|
HETATM 644 O HOH A 126 -13.610 -3.083 -10.950 1.00 27.35 O
|
|
ANISOU 644 O HOH A 126 3465 3464 3463 -2 0 1 O
|
|
HETATM 645 O HOH A 127 -5.819 7.448 8.762 1.00 29.68 O
|
|
ANISOU 645 O HOH A 127 3760 3758 3759 0 -1 1 O
|
|
HETATM 646 O HOH A 128 -10.221 6.276 10.084 1.00 12.56 O
|
|
ANISOU 646 O HOH A 128 1609 1590 1573 -2 -15 -11 O
|
|
HETATM 647 O HOH A 129 -11.852 15.542 2.574 1.00 17.26 O
|
|
ANISOU 647 O HOH A 129 2189 2188 2184 -4 5 9 O
|
|
HETATM 648 O HOH A 130 -15.298 7.279 -10.302 1.00 17.52 O
|
|
ANISOU 648 O HOH A 130 2224 2227 2207 -12 2 2 O
|
|
HETATM 649 O HOH A 131 -11.200 16.537 0.150 1.00 16.66 O
|
|
ANISOU 649 O HOH A 131 2117 2104 2111 1 6 -1 O
|
|
HETATM 650 O HOH A 132 -1.278 2.835 -11.469 1.00 20.57 O
|
|
ANISOU 650 O HOH A 132 2604 2608 2604 -1 0 -2 O
|
|
HETATM 651 O HOH A 133 -4.442 1.484 1.203 1.00 21.92 O
|
|
ANISOU 651 O HOH A 133 2777 2775 2776 2 -1 -1 O
|
|
HETATM 652 O HOH A 134 -13.548 3.885 -9.217 1.00 27.11 O
|
|
ANISOU 652 O HOH A 134 3434 3433 3431 1 0 -3 O
|
|
HETATM 653 O HOH A 135 -3.295 13.180 -6.654 1.00 26.51 O
|
|
ANISOU 653 O HOH A 135 3356 3357 3359 -1 -3 -2 O
|
|
HETATM 654 O HOH A 136 -1.614 2.305 -7.684 1.00 26.23 O
|
|
ANISOU 654 O HOH A 136 3321 3322 3323 0 0 3 O
|
|
HETATM 655 O HOH A 137 -4.462 -1.945 -3.626 1.00 31.55 O
|
|
ANISOU 655 O HOH A 137 3996 3997 3996 2 -2 2 O
|
|
HETATM 656 O HOH A 138 -11.557 -0.930 -10.878 1.00 30.18 O
|
|
ANISOU 656 O HOH A 138 3823 3824 3821 1 -3 -1 O
|
|
HETATM 657 O HOH A 139 -19.391 13.848 7.288 1.00 25.71 O
|
|
ANISOU 657 O HOH A 139 3258 3253 3256 -2 -2 1 O
|
|
HETATM 658 O HOH A 140 -16.177 5.333 -11.709 1.00 26.95 O
|
|
ANISOU 658 O HOH A 140 3415 3413 3413 0 0 0 O
|
|
HETATM 659 O HOH A 141 -3.509 -1.150 1.873 1.00 29.95 O
|
|
ANISOU 659 O HOH A 141 3793 3794 3793 -4 1 2 O
|
|
HETATM 660 O HOH A 142 -19.886 0.397 6.199 1.00 25.83 O
|
|
ANISOU 660 O HOH A 142 3273 3272 3269 -1 2 0 O
|
|
HETATM 661 O HOH A 143 -15.771 3.181 -11.160 1.00 34.66 O
|
|
ANISOU 661 O HOH A 143 4390 4390 4390 -2 -1 -2 O
|
|
HETATM 662 O HOH A 144 -15.443 16.666 -1.102 1.00 34.39 O
|
|
ANISOU 662 O HOH A 144 4356 4353 4356 1 2 -1 O
|
|
HETATM 663 O HOH A 145 -18.329 14.536 0.420 1.00 31.31 O
|
|
ANISOU 663 O HOH A 145 3966 3966 3964 0 -2 0 O
|
|
HETATM 664 O HOH A 146 -13.778 17.989 -0.747 1.00 32.37 O
|
|
ANISOU 664 O HOH A 146 4099 4101 4099 -1 0 -3 O
|
|
HETATM 665 O HOH A 147 -20.173 8.278 4.358 1.00 35.01 O
|
|
ANISOU 665 O HOH A 147 4433 4435 4433 1 -1 1 O
|
|
HETATM 666 O HOH A 148 -18.247 15.309 -2.054 1.00 39.34 O
|
|
ANISOU 666 O HOH A 148 4982 4983 4983 1 0 -1 O
|
|
HETATM 667 O HOH A 149 -1.619 7.055 -17.631 1.00 43.63 O
|
|
ANISOU 667 O HOH A 149 5526 5526 5525 -1 0 0 O
|
|
HETATM 668 O HOH A 150 -1.335 12.348 -1.375 1.00 36.04 O
|
|
ANISOU 668 O HOH A 150 4564 4565 4564 0 2 1 O
|
|
HETATM 669 O HOH A 151 -21.183 10.926 -0.095 1.00 34.09 O
|
|
ANISOU 669 O HOH A 151 4317 4319 4317 0 0 1 O
|
|
HETATM 670 O HOH A 152 -8.857 20.221 -1.847 1.00 34.86 O
|
|
ANISOU 670 O HOH A 152 4416 4416 4415 0 0 1 O
|
|
HETATM 671 O HOH A 153 -7.873 21.500 -0.341 1.00 40.80 O
|
|
ANISOU 671 O HOH A 153 5168 5167 5168 0 1 0 O
|
|
HETATM 672 O HOH A 154 -16.474 2.598 11.548 1.00 21.03 O
|
|
ANISOU 672 O HOH A 154 2666 2666 2657 -1 -1 -1 O
|
|
HETATM 673 O HOH A 155 -23.061 3.226 1.206 1.00 34.62 O
|
|
ANISOU 673 O HOH A 155 4386 4383 4384 0 0 0 O
|
|
HETATM 674 O HOH A 156 -3.618 6.248 -20.801 1.00 35.98 O
|
|
ANISOU 674 O HOH A 156 4557 4556 4557 0 -1 1 O
|
|
HETATM 675 O HOH A 157 -17.678 2.105 -12.650 1.00 39.95 O
|
|
ANISOU 675 O HOH A 157 5060 5060 5060 0 -1 -1 O
|
|
HETATM 676 O HOH A 158 -16.065 3.310 -14.202 1.00 37.83 O
|
|
ANISOU 676 O HOH A 158 4792 4792 4791 -1 1 0 O
|
|
HETATM 677 O HOH A 159 -21.478 10.011 6.219 1.00 37.72 O
|
|
ANISOU 677 O HOH A 159 4777 4778 4778 0 -2 -2 O
|
|
HETATM 678 O HOH A 160 -17.686 5.086 -13.276 1.00 39.22 O
|
|
ANISOU 678 O HOH A 160 4967 4968 4967 -1 -1 0 O
|
|
CONECT 54 612
|
|
CONECT 199 511
|
|
CONECT 270 581
|
|
CONECT 511 199
|
|
CONECT 581 270
|
|
CONECT 612 54
|
|
MASTER 258 0 0 3 0 0 0 6 338 1 6 3
|
|
END
|