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HEADER ANTIMICROBIAL PROTEIN 10-MAY-05 1ZMP
TITLE CRYSTAL STRUCTURE OF HUMAN DEFENSIN-5
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DEFENSIN 5;
COMPND 3 CHAIN: A, C, B, D;
COMPND 4 SYNONYM: DEFENSIN, ALPHA 5;
COMPND 5 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: DEFA5, DEF5;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS PANETH CELLS DEFENSIN, HUMAN ALPHA-DEFENSIN, INTESTINAL DEFENSIN,
KEYWDS 2 ANTIMICROBIAL, ANTIMICROBIAL PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR J.LUBKOWSKI,A.SZYK,W.LU
REVDAT 7 20-NOV-24 1ZMP 1 REMARK
REVDAT 6 03-APR-24 1ZMP 1 REMARK
REVDAT 5 11-OCT-17 1ZMP 1 REMARK
REVDAT 4 13-JUL-11 1ZMP 1 VERSN
REVDAT 3 24-FEB-09 1ZMP 1 VERSN
REVDAT 2 12-DEC-06 1ZMP 1 JRNL
REVDAT 1 30-MAY-06 1ZMP 0
JRNL AUTH A.SZYK,Z.WU,K.TUCKER,D.YANG,W.LU,J.LUBKOWSKI
JRNL TITL CRYSTAL STRUCTURES OF HUMAN {ALPHA}-DEFENSINS HNP4, HD5, AND
JRNL TITL 2 HD6.
JRNL REF PROTEIN SCI. V. 15 2749 2006
JRNL REFN ISSN 0961-8368
JRNL PMID 17088326
JRNL DOI 10.1110/PS.062336606
REMARK 2
REMARK 2 RESOLUTION. 1.65 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.1.24
REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK 3 : NICHOLLS,WINN,LONG,VAGIN
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.65
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.73
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 94.4
REMARK 3 NUMBER OF REFLECTIONS : 20981
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.200
REMARK 3 R VALUE (WORKING SET) : 0.198
REMARK 3 FREE R VALUE : 0.240
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100
REMARK 3 FREE R VALUE TEST SET COUNT : 1123
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 10
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.65
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.74
REMARK 3 REFLECTION IN BIN (WORKING SET) : 2175
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 BIN R VALUE (WORKING SET) : 0.2380
REMARK 3 BIN FREE R VALUE SET COUNT : 102
REMARK 3 BIN FREE R VALUE : 0.2750
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 924
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 55
REMARK 3 SOLVENT ATOMS : 166
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 18.21
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.03000
REMARK 3 B22 (A**2) : 0.03000
REMARK 3 B33 (A**2) : -0.05000
REMARK 3 B12 (A**2) : 0.02000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.094
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.099
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.058
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.719
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.948
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.916
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1060 ; 0.013 ; 0.021
REMARK 3 BOND LENGTHS OTHERS (A): 112 ; 0.003 ; 0.020
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1408 ; 1.643 ; 2.042
REMARK 3 BOND ANGLES OTHERS (DEGREES): 225 ; 0.702 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 123 ; 6.509 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 149 ; 0.116 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1085 ; 0.006 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): 113 ; 0.001 ; 0.020
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 387 ; 0.230 ; 0.300
REMARK 3 NON-BONDED CONTACTS OTHERS (A): 232 ; 0.433 ; 0.300
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): 247 ; 0.258 ; 0.500
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 194 ; 0.291 ; 0.500
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 61 ; 0.313 ; 0.300
REMARK 3 SYMMETRY VDW OTHERS (A): 16 ; 0.537 ; 0.300
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 70 ; 0.317 ; 0.500
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 629 ; 1.423 ; 2.000
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 997 ; 2.397 ; 3.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 431 ; 1.842 ; 2.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 411 ; 2.764 ; 3.000
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): 9 ; 2.187 ; 2.000
REMARK 3 SPHERICITY; FREE ATOMS (A**2): 1 ;11.736 ; 2.000
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): 34 ; 3.367 ; 2.000
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 4
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 1 A 32
REMARK 3 ORIGIN FOR THE GROUP (A): -6.2270 22.7342 22.2450
REMARK 3 T TENSOR
REMARK 3 T11: 0.0957 T22: 0.0600
REMARK 3 T33: 0.0768 T12: -0.0410
REMARK 3 T13: -0.0004 T23: 0.0049
REMARK 3 L TENSOR
REMARK 3 L11: 0.8353 L22: 0.7551
REMARK 3 L33: 5.1581 L12: -0.1283
REMARK 3 L13: 0.7129 L23: -1.9010
REMARK 3 S TENSOR
REMARK 3 S11: 0.0305 S12: -0.0308 S13: -0.0314
REMARK 3 S21: -0.1285 S22: -0.0078 S23: 0.0673
REMARK 3 S31: 0.2647 S32: -0.1491 S33: -0.0228
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 1 B 32
REMARK 3 ORIGIN FOR THE GROUP (A): -6.6728 19.6781 9.7655
REMARK 3 T TENSOR
REMARK 3 T11: 0.1690 T22: 0.0428
REMARK 3 T33: 0.0512 T12: -0.0622
REMARK 3 T13: -0.0046 T23: -0.0059
REMARK 3 L TENSOR
REMARK 3 L11: 6.0053 L22: 3.6454
REMARK 3 L33: 1.8226 L12: 3.7805
REMARK 3 L13: 2.4149 L23: 0.5193
REMARK 3 S TENSOR
REMARK 3 S11: 0.0571 S12: -0.0025 S13: -0.1456
REMARK 3 S21: -0.2161 S22: 0.0136 S23: -0.0978
REMARK 3 S31: 0.3585 S32: -0.0949 S33: -0.0706
REMARK 3
REMARK 3 TLS GROUP : 3
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 1 C 32
REMARK 3 ORIGIN FOR THE GROUP (A): 1.0240 34.8205 0.8929
REMARK 3 T TENSOR
REMARK 3 T11: 0.1140 T22: 0.0415
REMARK 3 T33: 0.0733 T12: -0.0002
REMARK 3 T13: 0.0169 T23: -0.0057
REMARK 3 L TENSOR
REMARK 3 L11: 0.5145 L22: 0.9944
REMARK 3 L33: 3.3685 L12: 0.2389
REMARK 3 L13: 0.6573 L23: -0.9482
REMARK 3 S TENSOR
REMARK 3 S11: -0.0522 S12: 0.0238 S13: -0.0411
REMARK 3 S21: -0.0351 S22: -0.0371 S23: 0.0169
REMARK 3 S31: 0.1314 S32: 0.0039 S33: 0.0893
REMARK 3
REMARK 3 TLS GROUP : 4
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 19 D 28
REMARK 3 ORIGIN FOR THE GROUP (A): 4.8307 39.5226 -10.9563
REMARK 3 T TENSOR
REMARK 3 T11: 0.1130 T22: 0.0446
REMARK 3 T33: 0.0681 T12: 0.0352
REMARK 3 T13: 0.0192 T23: 0.0156
REMARK 3 L TENSOR
REMARK 3 L11: 4.8300 L22: 4.3073
REMARK 3 L33: 4.9802 L12: 4.7464
REMARK 3 L13: 0.1434 L23: -0.0956
REMARK 3 S TENSOR
REMARK 3 S11: -0.1650 S12: 0.1732 S13: -0.0266
REMARK 3 S21: -0.1558 S22: -0.0806 S23: -0.1314
REMARK 3 S31: 0.3261 S32: 0.0930 S33: 0.2456
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : BABINET MODEL WITH MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: IN ONE OF 4 CHAINS (CHAIN D) OF HUMAN
REMARK 3 ALPHA-DEFENSIN-5, 6 RESIDUES IN THE MIDDLE OF THE CHAIN ARE
REMARK 3 DISORDERED, AND THEIR STRUCTURE COULD NOT BE DEFINED.
REMARK 4
REMARK 4 1ZMP COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-MAY-05.
REMARK 100 THE DEPOSITION ID IS D_1000032900.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 01-JAN-04
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 7.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : APS
REMARK 200 BEAMLINE : 22-BM
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9200
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MAR
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 23239
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600
REMARK 200 RESOLUTION RANGE LOW (A) : 30.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 90.2
REMARK 200 DATA REDUNDANCY : 8.700
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : 0.08600
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 22.1000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.66
REMARK 200 COMPLETENESS FOR SHELL (%) : 50.0
REMARK 200 DATA REDUNDANCY IN SHELL : 5.60
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : 0.38800
REMARK 200 <I/SIGMA(I)> FOR SHELL : 2.500
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD
REMARK 200 SOFTWARE USED: SHELXD, SHARP
REMARK 200 STARTING MODEL: EXPERMIENTAL PHASES
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 60.61
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.12
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: HEPES, LITHIUM SULFATE MONOHYDRATE,
REMARK 280 DIOXANE, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z+2/3
REMARK 290 3555 -X+Y,-X,Z+1/3
REMARK 290 4555 -X,-Y,Z+1/2
REMARK 290 5555 Y,-X+Y,Z+1/6
REMARK 290 6555 X-Y,X,Z+5/6
REMARK 290 7555 Y,X,-Z+2/3
REMARK 290 8555 X-Y,-Y,-Z
REMARK 290 9555 -X,-X+Y,-Z+1/3
REMARK 290 10555 -Y,-X,-Z+1/6
REMARK 290 11555 -X+Y,Y,-Z+1/2
REMARK 290 12555 X,X-Y,-Z+5/6
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 170.12333
REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 85.06167
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 127.59250
REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 42.53083
REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 212.65417
REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 170.12333
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 85.06167
REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 42.53083
REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 127.59250
REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 212.65417
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2, 3, 4
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
REMARK 300 WHICH CONSISTS OF 4 CHAIN(S). SEE REMARK 350 FOR
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).
REMARK 300 THE AUTHOR STATES THE BIOLOGICAL UNIT IS A PROBABLE
REMARK 300 MONOMER.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 4
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 5
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: OCTAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 9980 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 14880 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -230.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 -24.68750
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 -42.76000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 2 0.500000 -0.866025 0.000000 24.68750
REMARK 350 BIOMT2 2 -0.866025 -0.500000 0.000000 42.76000
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 42.53083
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D
REMARK 350 BIOMT1 3 0.500000 0.866025 0.000000 -49.37500
REMARK 350 BIOMT2 3 -0.866025 0.500000 0.000000 0.00000
REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 42.53083
REMARK 350 BIOMT1 4 1.000000 0.000000 0.000000 -24.68750
REMARK 350 BIOMT2 4 0.000000 -1.000000 0.000000 42.76000
REMARK 350 BIOMT3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C
REMARK 350 BIOMT1 5 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 5 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 5 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 6 0.500000 -0.866025 0.000000 0.00000
REMARK 350 BIOMT2 6 -0.866025 -0.500000 0.000000 0.00000
REMARK 350 BIOMT3 6 0.000000 0.000000 -1.000000 42.53083
REMARK 350
REMARK 350 BIOMOLECULE: 6
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: OCTAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 10210 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 14400 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -215.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 350 BIOMT1 2 0.500000 -0.866025 0.000000 0.00000
REMARK 350 BIOMT2 2 -0.866025 -0.500000 0.000000 0.00000
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 42.53083
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, D
REMARK 350 BIOMT1 3 0.500000 0.866025 0.000000 -49.37500
REMARK 350 BIOMT2 3 -0.866025 0.500000 0.000000 0.00000
REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 42.53083
REMARK 350 BIOMT1 4 1.000000 0.000000 0.000000 -24.68750
REMARK 350 BIOMT2 4 0.000000 -1.000000 0.000000 42.76000
REMARK 350 BIOMT3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 7
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: OCTAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 9550 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 15060 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -207.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D
REMARK 350 BIOMT1 1 0.500000 0.866025 0.000000 -49.37500
REMARK 350 BIOMT2 1 -0.866025 0.500000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 42.53083
REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 -24.68750
REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 42.76000
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C, B
REMARK 350 BIOMT1 3 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 3 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 4 0.500000 -0.866025 0.000000 0.00000
REMARK 350 BIOMT2 4 -0.866025 -0.500000 0.000000 0.00000
REMARK 350 BIOMT3 4 0.000000 0.000000 -1.000000 42.53083
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 CYS D 10
REMARK 465 ALA D 11
REMARK 465 THR D 12
REMARK 465 ARG D 13
REMARK 465 GLU D 14
REMARK 465 SER D 15
REMARK 465 ARG D 32
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O HOH D 655 O HOH D 656 1.74
REMARK 500 O HOH D 655 O HOH D 657 1.86
REMARK 500 O HOH A 512 O HOH A 513 1.87
REMARK 500 O HOH B 588 O HOH B 611 1.88
REMARK 500 NH1 ARG C 13 O HOH C 643 1.89
REMARK 500 NH1 ARG A 13 O HOH A 632 1.95
REMARK 500 NH1 ARG A 32 O HOH A 624 1.98
REMARK 500 O HOH D 574 O HOH D 575 1.98
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 NH2 ARG D 9 O HOH C 553 6664 1.80
REMARK 500 CD2 TYR D 4 O HOH C 590 8665 2.14
REMARK 500 CD2 LEU B 26 O HOH B 566 8675 2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 CYS D 20 CA - CB - SG ANGL. DEV. = 8.7 DEGREES
REMARK 500 CYS D 30 CA - CB - SG ANGL. DEV. = 7.3 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 TYR D 4 -112.43 -90.37
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 101
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 102
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D 103
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 104
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 105
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 106
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL B 151
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 201
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 202
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 203
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 204
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1DFN RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF RELATED HUMAN ALPHA-DEFENSIN
REMARK 900 RELATED ID: 1ZMH RELATED DB: PDB
REMARK 900 RELATED ID: 1ZMI RELATED DB: PDB
REMARK 900 RELATED ID: 1ZMK RELATED DB: PDB
REMARK 900 RELATED ID: 1ZMM RELATED DB: PDB
REMARK 900 RELATED ID: 1ZMQ RELATED DB: PDB
DBREF 1ZMP A 1 32 UNP Q01523 DEF5_HUMAN 63 94
DBREF 1ZMP B 1 32 UNP Q01523 DEF5_HUMAN 63 94
DBREF 1ZMP C 1 32 UNP Q01523 DEF5_HUMAN 63 94
DBREF 1ZMP D 1 32 UNP Q01523 DEF5_HUMAN 63 94
SEQRES 1 A 32 ALA THR CYS TYR CYS ARG THR GLY ARG CYS ALA THR ARG
SEQRES 2 A 32 GLU SER LEU SER GLY VAL CYS GLU ILE SER GLY ARG LEU
SEQRES 3 A 32 TYR ARG LEU CYS CYS ARG
SEQRES 1 C 32 ALA THR CYS TYR CYS ARG THR GLY ARG CYS ALA THR ARG
SEQRES 2 C 32 GLU SER LEU SER GLY VAL CYS GLU ILE SER GLY ARG LEU
SEQRES 3 C 32 TYR ARG LEU CYS CYS ARG
SEQRES 1 B 32 ALA THR CYS TYR CYS ARG THR GLY ARG CYS ALA THR ARG
SEQRES 2 B 32 GLU SER LEU SER GLY VAL CYS GLU ILE SER GLY ARG LEU
SEQRES 3 B 32 TYR ARG LEU CYS CYS ARG
SEQRES 1 D 32 ALA THR CYS TYR CYS ARG THR GLY ARG CYS ALA THR ARG
SEQRES 2 D 32 GLU SER LEU SER GLY VAL CYS GLU ILE SER GLY ARG LEU
SEQRES 3 D 32 TYR ARG LEU CYS CYS ARG
HET SO4 A 102 5
HET GOL A 202 6
HET SO4 C 104 5
HET SO4 C 105 5
HET GOL C 201 6
HET GOL C 203 6
HET GOL C 204 6
HET SO4 B 101 5
HET SO4 B 106 5
HET CL B 151 1
HET SO4 D 103 5
HETNAM SO4 SULFATE ION
HETNAM GOL GLYCEROL
HETNAM CL CHLORIDE ION
HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL
FORMUL 5 SO4 6(O4 S 2-)
FORMUL 6 GOL 4(C3 H8 O3)
FORMUL 14 CL CL 1-
FORMUL 16 HOH *166(H2 O)
SHEET 1 A 6 CYS A 3 ARG A 6 0
SHEET 2 A 6 ARG A 25 CYS A 31 -1 O ARG A 28 N ARG A 6
SHEET 3 A 6 SER A 15 ILE A 22 -1 N GLU A 21 O VAL C 19
SHEET 4 A 6 SER C 15 ILE C 22 -1 N CYS C 20 O TYR C 27
SHEET 5 A 6 ARG C 25 CYS C 31 -1 O ARG C 28 N ARG C 6
SHEET 6 A 6 CYS C 3 ARG C 6 -1 N ARG C 6 O ARG C 28
SHEET 1 B 6 CYS B 3 ARG B 6 0
SHEET 2 B 6 ARG B 25 CYS B 31 -1 O ARG B 28 N ARG B 6
SHEET 3 B 6 SER B 15 ILE B 22 -1 N ILE B 22 O ARG B 25
SHEET 4 B 6 GLY D 18 ILE D 22 -1 O VAL D 19 N GLU B 21
SHEET 5 B 6 ARG D 25 CYS D 30 -1 O TYR D 27 N CYS D 20
SHEET 6 B 6 TYR D 4 ARG D 6 -1 N ARG D 6 O ARG D 28
SSBOND 1 CYS A 3 CYS A 31 1555 1555 2.05
SSBOND 2 CYS A 5 CYS A 20 1555 1555 2.07
SSBOND 3 CYS A 10 CYS A 30 1555 1555 2.06
SSBOND 4 CYS C 3 CYS C 31 1555 1555 2.06
SSBOND 5 CYS C 5 CYS C 20 1555 1555 2.03
SSBOND 6 CYS C 10 CYS C 30 1555 1555 2.04
SSBOND 7 CYS B 3 CYS B 31 1555 1555 2.06
SSBOND 8 CYS B 5 CYS B 20 1555 1555 2.05
SSBOND 9 CYS B 10 CYS B 30 1555 1555 2.06
SSBOND 10 CYS D 3 CYS D 31 1555 1555 2.27
SSBOND 11 CYS D 5 CYS D 20 1555 1555 2.64
SITE 1 AC1 7 ARG A 6 THR A 7 GLY A 8 HOH A 503
SITE 2 AC1 7 HOH A 555 ARG B 9 HOH D 658
SITE 1 AC2 8 ARG A 9 HOH A 535 HOH A 546 ARG B 6
SITE 2 AC2 8 THR B 7 GLY B 8 HOH B 601 HOH C 540
SITE 1 AC3 8 ARG C 13 ARG C 32 HOH C 591 HOH C 594
SITE 2 AC3 8 ARG D 6 THR D 7 GLY D 8 HOH D 593
SITE 1 AC4 7 ALA B 1 HOH B 528 HOH B 598 ARG C 9
SITE 2 AC4 7 CYS C 10 ARG C 28 HOH C 529
SITE 1 AC5 4 ARG C 6 THR C 7 GLY C 8 GOL C 204
SITE 1 AC6 2 ARG B 13 ARG B 32
SITE 1 AC7 4 ARG A 9 HOH A 558 ARG B 9 HOH B 635
SITE 1 AC8 7 TYR B 4 ARG B 6 LEU C 26 TYR C 27
SITE 2 AC8 7 ARG C 28 HOH C 540 HOH C 627
SITE 1 AC9 6 SER A 15 HOH A 538 ARG B 13 HOH B 519
SITE 2 AC9 6 HOH B 539 SER C 23
SITE 1 BC1 8 CYS A 3 CYS A 31 TYR C 4 CYS C 5
SITE 2 BC1 8 ILE C 22 GOL C 204 HOH C 580 HOH C 661
SITE 1 BC2 3 CYS C 5 SO4 C 105 GOL C 203
CRYST1 49.375 49.375 255.185 90.00 90.00 120.00 P 65 2 2 48
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 0.020253 0.011693 0.000000 0.00000
SCALE2 0.000000 0.023386 0.000000 0.00000
SCALE3 0.000000 0.000000 0.003919 0.00000
ATOM 1 N ALA A 1 -1.774 11.425 17.149 1.00 27.45 N
ATOM 2 CA ALA A 1 -2.321 11.908 18.446 1.00 26.01 C
ATOM 3 C ALA A 1 -3.831 12.088 18.351 1.00 24.14 C
ATOM 4 O ALA A 1 -4.413 12.044 17.253 1.00 26.17 O
ATOM 5 CB ALA A 1 -1.652 13.227 18.845 1.00 27.26 C
ATOM 6 N THR A 2 -4.458 12.260 19.508 1.00 20.30 N
ATOM 7 CA THR A 2 -5.828 12.719 19.588 1.00 17.31 C
ATOM 8 C THR A 2 -5.718 14.190 20.006 1.00 14.20 C
ATOM 9 O THR A 2 -5.251 14.462 21.103 1.00 13.08 O
ATOM 10 CB THR A 2 -6.552 11.914 20.664 1.00 18.35 C
ATOM 11 OG1 THR A 2 -6.635 10.544 20.245 1.00 18.43 O
ATOM 12 CG2 THR A 2 -8.008 12.352 20.814 1.00 19.15 C
ATOM 13 N CYS A 3 -6.140 15.119 19.149 1.00 13.30 N
ATOM 14 CA CYS A 3 -6.019 16.553 19.452 1.00 11.14 C
ATOM 15 C CYS A 3 -7.385 17.241 19.458 1.00 10.09 C
ATOM 16 O CYS A 3 -8.311 16.833 18.748 1.00 9.95 O
ATOM 17 CB CYS A 3 -5.118 17.270 18.437 1.00 11.81 C
ATOM 18 SG CYS A 3 -3.442 16.651 18.249 1.00 14.24 S
ANISOU 18 SG CYS A 3 1813 1899 1697 131 -81 -285 S
ATOM 19 N TYR A 4 -7.499 18.249 20.302 1.00 8.97 N
ATOM 20 CA TYR A 4 -8.705 19.056 20.427 1.00 8.94 C
ATOM 21 C TYR A 4 -8.346 20.527 20.323 1.00 7.57 C
ATOM 22 O TYR A 4 -7.280 20.949 20.787 1.00 10.06 O
ATOM 23 CB TYR A 4 -9.367 18.823 21.784 1.00 10.78 C
ATOM 24 CG TYR A 4 -9.882 17.421 21.936 1.00 14.52 C
ATOM 25 CD1 TYR A 4 -9.139 16.458 22.572 1.00 16.63 C
ATOM 26 CD2 TYR A 4 -11.104 17.072 21.388 1.00 16.64 C
ATOM 27 CE1 TYR A 4 -9.629 15.149 22.686 1.00 18.63 C
ATOM 28 CE2 TYR A 4 -11.601 15.792 21.502 1.00 19.62 C
ATOM 29 CZ TYR A 4 -10.854 14.838 22.143 1.00 18.82 C
ATOM 30 OH TYR A 4 -11.373 13.557 22.256 1.00 21.55 O
ATOM 31 N CYS A 5 -9.231 21.318 19.739 1.00 7.50 N
ATOM 32 CA CYS A 5 -9.063 22.788 19.750 1.00 8.07 C
ATOM 33 C CYS A 5 -9.872 23.284 20.941 1.00 9.85 C
ATOM 34 O CYS A 5 -11.112 23.146 20.955 1.00 11.76 O
ATOM 35 CB CYS A 5 -9.597 23.405 18.455 1.00 9.55 C
ATOM 36 SG CYS A 5 -8.540 23.017 17.035 1.00 9.44 S
ANISOU 36 SG CYS A 5 1457 993 1134 -61 -28 -54 S
ATOM 37 N ARG A 6 -9.170 23.827 21.946 1.00 8.40 N
ATOM 38 CA ARG A 6 -9.773 24.137 23.255 1.00 8.52 C
ATOM 39 C ARG A 6 -9.859 25.644 23.481 1.00 9.56 C
ATOM 40 O ARG A 6 -8.919 26.387 23.121 1.00 9.69 O
ATOM 41 CB ARG A 6 -8.907 23.535 24.356 1.00 6.57 C
ATOM 42 CG ARG A 6 -8.962 22.015 24.363 1.00 6.59 C
ATOM 43 CD ARG A 6 -8.663 21.438 25.766 1.00 5.49 C
ATOM 44 NE ARG A 6 -8.677 19.969 25.740 1.00 6.10 N
ATOM 45 CZ ARG A 6 -9.768 19.202 25.740 1.00 9.67 C
ATOM 46 NH1 ARG A 6 -10.987 19.747 25.749 1.00 10.31 N
ATOM 47 NH2 ARG A 6 -9.642 17.882 25.753 1.00 7.70 N
ATOM 48 N THR A 7 -10.979 26.104 24.032 1.00 11.45 N
ATOM 49 CA THR A 7 -11.087 27.502 24.455 1.00 12.68 C
ATOM 50 C THR A 7 -10.317 27.758 25.746 1.00 13.72 C
ATOM 51 O THR A 7 -9.819 28.869 25.972 1.00 15.59 O
ATOM 52 CB THR A 7 -12.573 27.950 24.623 1.00 14.00 C
ATOM 53 OG1 THR A 7 -13.147 27.293 25.740 1.00 15.10 O
ATOM 54 CG2 THR A 7 -13.428 27.502 23.448 1.00 13.35 C
ATOM 55 N GLY A 8 -10.233 26.741 26.601 1.00 11.15 N
ATOM 56 CA GLY A 8 -9.494 26.826 27.851 1.00 9.41 C
ATOM 57 C GLY A 8 -8.130 26.149 27.734 1.00 7.24 C
ATOM 58 O GLY A 8 -7.658 25.828 26.643 1.00 7.27 O
ATOM 59 N ARG A 9 -7.525 25.906 28.880 1.00 6.61 N
ATOM 60 CA ARG A 9 -6.203 25.299 28.939 1.00 5.25 C
ATOM 61 C ARG A 9 -6.279 23.803 28.603 1.00 6.85 C
ATOM 62 O ARG A 9 -7.298 23.173 28.778 1.00 6.63 O
ATOM 63 CB ARG A 9 -5.649 25.475 30.347 1.00 5.92 C
ATOM 64 CG ARG A 9 -5.235 26.926 30.644 1.00 5.67 C
ATOM 65 CD ARG A 9 -5.034 27.147 32.118 1.00 3.57 C
ATOM 66 NE ARG A 9 -5.004 28.592 32.428 1.00 4.82 N
ATOM 67 CZ ARG A 9 -5.053 29.088 33.642 1.00 4.34 C
ATOM 68 NH1 ARG A 9 -5.107 28.261 34.705 1.00 3.21 N
ATOM 69 NH2 ARG A 9 -5.019 30.424 33.799 1.00 5.94 N
ATOM 70 N CYS A 10 -5.165 23.244 28.153 1.00 6.77 N
ATOM 71 CA CYS A 10 -5.073 21.812 27.887 1.00 7.22 C
ATOM 72 C CYS A 10 -5.212 20.997 29.190 1.00 7.92 C
ATOM 73 O CYS A 10 -4.843 21.462 30.267 1.00 7.50 O
ATOM 74 CB CYS A 10 -3.711 21.520 27.242 1.00 7.67 C
ATOM 75 SG CYS A 10 -3.481 22.296 25.609 1.00 7.90 S
ANISOU 75 SG CYS A 10 1066 1061 875 -98 80 14 S
ATOM 76 N ALA A 11 -5.768 19.801 29.074 1.00 6.99 N
ATOM 77 CA ALA A 11 -5.796 18.825 30.168 1.00 5.80 C
ATOM 78 C ALA A 11 -4.366 18.499 30.625 1.00 7.69 C
ATOM 79 O ALA A 11 -3.395 18.633 29.849 1.00 6.83 O
ATOM 80 CB ALA A 11 -6.550 17.571 29.733 1.00 5.49 C
ATOM 81 N THR A 12 -4.193 18.045 31.873 1.00 8.31 N
ATOM 82 CA THR A 12 -2.813 17.828 32.348 1.00 8.26 C
ATOM 83 C THR A 12 -2.081 16.690 31.615 1.00 7.86 C
ATOM 84 O THR A 12 -0.844 16.641 31.637 1.00 9.78 O
ATOM 85 CB THR A 12 -2.735 17.586 33.880 1.00 9.17 C
ATOM 86 OG1 THR A 12 -3.594 16.495 34.221 1.00 10.16 O
ATOM 87 CG2 THR A 12 -3.268 18.793 34.660 1.00 10.00 C
ATOM 88 N ARG A 13 -2.822 15.755 31.005 1.00 7.12 N
ATOM 89 CA ARG A 13 -2.200 14.681 30.223 1.00 8.49 C
ATOM 90 C ARG A 13 -2.032 15.050 28.762 1.00 8.90 C
ATOM 91 O ARG A 13 -1.517 14.252 27.983 1.00 9.03 O
ATOM 92 CB ARG A 13 -3.009 13.386 30.305 1.00 9.38 C
ATOM 93 CG ARG A 13 -2.998 12.785 31.663 1.00 13.15 C
ATOM 94 CD AARG A 13 -4.003 11.718 31.954 0.50 13.27 C
ATOM 95 CD BARG A 13 -3.429 11.286 31.553 0.50 14.46 C
ATOM 96 NE AARG A 13 -3.952 11.418 33.384 0.50 14.80 N
ATOM 97 NE BARG A 13 -4.748 10.941 32.095 0.50 16.24 N
ATOM 98 CZ AARG A 13 -3.935 10.190 33.889 0.50 15.70 C
ATOM 99 CZ BARG A 13 -5.486 9.905 31.684 0.50 16.91 C
ATOM 100 NH1AARG A 13 -3.947 9.147 33.083 0.50 17.73 N
ATOM 101 NH1BARG A 13 -6.667 9.642 32.251 0.50 16.67 N
ATOM 102 NH2AARG A 13 -3.895 10.010 35.197 0.50 16.25 N
ATOM 103 NH2BARG A 13 -5.052 9.122 30.698 0.50 17.49 N
ATOM 104 N GLU A 14 -2.447 16.258 28.408 1.00 7.01 N
ATOM 105 CA GLU A 14 -2.274 16.806 27.071 1.00 7.51 C
ATOM 106 C GLU A 14 -1.058 17.731 27.031 1.00 9.19 C
ATOM 107 O GLU A 14 -0.502 18.077 28.064 1.00 9.71 O
ATOM 108 CB GLU A 14 -3.528 17.611 26.675 1.00 8.03 C
ATOM 109 CG GLU A 14 -4.705 16.694 26.319 1.00 7.51 C
ATOM 110 CD GLU A 14 -6.043 17.420 26.153 1.00 8.77 C
ATOM 111 OE1 GLU A 14 -6.140 18.639 26.376 1.00 8.55 O
ATOM 112 OE2 GLU A 14 -7.037 16.740 25.790 1.00 10.63 O
ATOM 113 N SER A 15 -0.632 18.084 25.826 1.00 7.50 N
ATOM 114 CA SER A 15 0.392 19.076 25.629 1.00 9.92 C
ATOM 115 C SER A 15 -0.122 20.116 24.620 1.00 8.30 C
ATOM 116 O SER A 15 -0.835 19.808 23.668 1.00 8.08 O
ATOM 117 CB SER A 15 1.683 18.397 25.150 1.00 11.22 C
ATOM 118 OG ASER A 15 1.519 17.839 23.868 0.50 12.96 O
ATOM 119 OG BSER A 15 2.643 19.352 24.719 0.50 12.48 O
ATOM 120 N LEU A 16 0.249 21.355 24.848 1.00 8.06 N
ATOM 121 CA LEU A 16 -0.054 22.417 23.912 1.00 7.06 C
ATOM 122 C LEU A 16 0.859 22.265 22.713 1.00 9.42 C
ATOM 123 O LEU A 16 2.061 22.505 22.806 1.00 11.33 O
ATOM 124 CB LEU A 16 0.177 23.774 24.583 1.00 8.70 C
ATOM 125 CG LEU A 16 -0.167 24.972 23.691 1.00 9.81 C
ATOM 126 CD1 LEU A 16 -1.632 24.884 23.219 1.00 9.35 C
ATOM 127 CD2 LEU A 16 0.078 26.266 24.490 1.00 12.28 C
ATOM 128 N SER A 17 0.276 21.905 21.582 1.00 7.33 N
ATOM 129 CA SER A 17 1.040 21.516 20.393 1.00 8.56 C
ATOM 130 C SER A 17 1.029 22.557 19.302 1.00 10.68 C
ATOM 131 O SER A 17 1.834 22.499 18.386 1.00 11.50 O
ATOM 132 CB SER A 17 0.505 20.185 19.851 1.00 11.19 C
ATOM 133 OG SER A 17 0.674 19.162 20.827 1.00 12.54 O
ATOM 134 N GLY A 18 0.136 23.527 19.414 1.00 9.40 N
ATOM 135 CA GLY A 18 -0.009 24.573 18.406 1.00 8.66 C
ATOM 136 C GLY A 18 -1.252 25.371 18.746 1.00 8.11 C
ATOM 137 O GLY A 18 -1.729 25.342 19.901 1.00 8.64 O
ATOM 138 N VAL A 19 -1.756 26.099 17.760 1.00 7.45 N
ATOM 139 CA VAL A 19 -3.011 26.821 17.913 1.00 8.10 C
ATOM 140 C VAL A 19 -3.951 26.584 16.735 1.00 6.85 C
ATOM 141 O VAL A 19 -3.534 26.217 15.636 1.00 8.06 O
ATOM 142 CB VAL A 19 -2.800 28.336 18.130 1.00 8.21 C
ATOM 143 CG1 VAL A 19 -2.126 28.566 19.494 1.00 10.29 C
ATOM 144 CG2 VAL A 19 -1.928 28.946 17.012 1.00 7.99 C
ATOM 145 N CYS A 20 -5.237 26.767 17.001 1.00 7.18 N
ATOM 146 CA CYS A 20 -6.233 26.718 15.957 1.00 6.75 C
ATOM 147 C CYS A 20 -6.874 28.077 15.743 1.00 6.46 C
ATOM 148 O CYS A 20 -7.122 28.787 16.697 1.00 7.23 O
ATOM 149 CB CYS A 20 -7.382 25.765 16.359 1.00 6.70 C
ATOM 150 SG CYS A 20 -6.877 24.243 17.190 1.00 9.32 S
ANISOU 150 SG CYS A 20 1251 1092 1197 -173 -168 93 S
ATOM 151 N GLU A 21 -7.189 28.401 14.485 1.00 6.79 N
ATOM 152 CA GLU A 21 -7.990 29.569 14.134 1.00 7.20 C
ATOM 153 C GLU A 21 -9.332 29.060 13.634 1.00 9.01 C
ATOM 154 O GLU A 21 -9.407 28.365 12.605 1.00 8.57 O
ATOM 155 CB GLU A 21 -7.316 30.401 13.031 1.00 8.59 C
ATOM 156 CG GLU A 21 -5.865 30.725 13.336 1.00 8.24 C
ATOM 157 CD GLU A 21 -5.210 31.479 12.180 1.00 9.28 C
ATOM 158 OE1 GLU A 21 -5.831 31.609 11.087 1.00 8.93 O
ATOM 159 OE2 GLU A 21 -4.065 31.917 12.369 1.00 9.52 O
ATOM 160 N ILE A 22 -10.392 29.379 14.362 1.00 9.32 N
ATOM 161 CA ILE A 22 -11.726 28.968 13.953 1.00 9.79 C
ATOM 162 C ILE A 22 -12.651 30.167 14.041 1.00 10.97 C
ATOM 163 O ILE A 22 -12.824 30.744 15.111 1.00 11.73 O
ATOM 164 CB ILE A 22 -12.276 27.828 14.853 1.00 10.63 C
ATOM 165 CG1 ILE A 22 -11.315 26.637 14.871 1.00 11.04 C
ATOM 166 CG2 ILE A 22 -13.699 27.417 14.374 1.00 12.90 C
ATOM 167 CD1 ILE A 22 -11.623 25.593 15.931 1.00 10.40 C
ATOM 168 N SER A 23 -13.226 30.539 12.907 1.00 13.47 N
ATOM 169 CA SER A 23 -14.199 31.619 12.843 1.00 15.52 C
ATOM 170 C SER A 23 -13.755 32.866 13.597 1.00 15.99 C
ATOM 171 O SER A 23 -14.528 33.427 14.382 1.00 18.74 O
ATOM 172 CB SER A 23 -15.550 31.122 13.351 1.00 18.35 C
ATOM 173 OG SER A 23 -16.087 30.190 12.426 1.00 21.04 O
ATOM 174 N GLY A 24 -12.514 33.282 13.365 1.00 15.53 N
ATOM 175 CA GLY A 24 -11.961 34.507 13.935 1.00 16.40 C
ATOM 176 C GLY A 24 -11.547 34.472 15.395 1.00 16.00 C
ATOM 177 O GLY A 24 -11.326 35.519 16.013 1.00 18.15 O
ATOM 178 N ARG A 25 -11.487 33.287 15.979 1.00 14.26 N
ATOM 179 CA ARG A 25 -11.064 33.126 17.375 1.00 13.28 C
ATOM 180 C ARG A 25 -9.886 32.141 17.442 1.00 11.41 C
ATOM 181 O ARG A 25 -9.783 31.242 16.623 1.00 9.61 O
ATOM 182 CB ARG A 25 -12.240 32.602 18.215 1.00 14.80 C
ATOM 183 CG ARG A 25 -11.994 32.334 19.700 1.00 17.69 C
ATOM 184 CD ARG A 25 -13.262 31.867 20.468 1.00 20.48 C
ATOM 185 NE ARG A 25 -12.985 31.652 21.889 1.00 21.73 N
ATOM 186 CZ ARG A 25 -13.906 31.588 22.839 1.00 23.28 C
ATOM 187 NH1 ARG A 25 -15.191 31.720 22.536 1.00 24.35 N
ATOM 188 NH2 ARG A 25 -13.534 31.395 24.097 1.00 23.88 N
ATOM 189 N LEU A 26 -9.011 32.336 18.420 1.00 8.00 N
ATOM 190 CA LEU A 26 -7.846 31.490 18.612 1.00 7.23 C
ATOM 191 C LEU A 26 -8.158 30.476 19.710 1.00 8.12 C
ATOM 192 O LEU A 26 -8.772 30.833 20.733 1.00 8.87 O
ATOM 193 CB LEU A 26 -6.660 32.361 19.068 1.00 7.94 C
ATOM 194 CG LEU A 26 -5.320 31.654 19.033 1.00 8.43 C
ATOM 195 CD1 LEU A 26 -4.872 31.490 17.561 1.00 9.69 C
ATOM 196 CD2 LEU A 26 -4.300 32.472 19.858 1.00 10.49 C
ATOM 197 N TYR A 27 -7.707 29.242 19.499 1.00 7.09 N
ATOM 198 CA TYR A 27 -7.901 28.128 20.406 1.00 7.57 C
ATOM 199 C TYR A 27 -6.562 27.447 20.590 1.00 8.16 C
ATOM 200 O TYR A 27 -5.701 27.484 19.705 1.00 8.22 O
ATOM 201 CB TYR A 27 -8.786 27.087 19.751 1.00 8.47 C
ATOM 202 CG TYR A 27 -10.174 27.541 19.514 1.00 10.75 C
ATOM 203 CD1 TYR A 27 -10.472 28.484 18.544 1.00 11.95 C
ATOM 204 CD2 TYR A 27 -11.215 26.978 20.225 1.00 15.17 C
ATOM 205 CE1 TYR A 27 -11.775 28.923 18.342 1.00 12.89 C
ATOM 206 CE2 TYR A 27 -12.517 27.382 20.022 1.00 16.27 C
ATOM 207 CZ TYR A 27 -12.790 28.351 19.079 1.00 16.06 C
ATOM 208 OH TYR A 27 -14.104 28.717 18.876 1.00 17.92 O
ATOM 209 N ARG A 28 -6.388 26.784 21.726 1.00 7.66 N
ATOM 210 CA ARG A 28 -5.217 25.945 21.929 1.00 7.43 C
ATOM 211 C ARG A 28 -5.403 24.610 21.189 1.00 7.55 C
ATOM 212 O ARG A 28 -6.485 24.009 21.256 1.00 7.34 O
ATOM 213 CB ARG A 28 -5.065 25.616 23.413 1.00 5.77 C
ATOM 214 CG ARG A 28 -4.536 26.720 24.268 1.00 6.34 C
ATOM 215 CD ARG A 28 -4.497 26.203 25.716 1.00 6.82 C
ATOM 216 NE ARG A 28 -3.838 27.180 26.610 1.00 6.06 N
ATOM 217 CZ ARG A 28 -4.470 28.169 27.209 1.00 7.28 C
ATOM 218 NH1 ARG A 28 -5.775 28.361 27.015 1.00 7.93 N
ATOM 219 NH2 ARG A 28 -3.782 28.981 28.020 1.00 7.48 N
ATOM 220 N LEU A 29 -4.370 24.131 20.481 1.00 7.23 N
ATOM 221 CA LEU A 29 -4.364 22.759 19.956 1.00 6.21 C
ATOM 222 C LEU A 29 -3.705 21.870 21.013 1.00 8.53 C
ATOM 223 O LEU A 29 -2.502 21.955 21.263 1.00 8.38 O
ATOM 224 CB LEU A 29 -3.633 22.671 18.595 1.00 7.70 C
ATOM 225 CG LEU A 29 -3.568 21.232 18.044 1.00 8.08 C
ATOM 226 CD1 LEU A 29 -4.920 20.936 17.408 1.00 8.80 C
ATOM 227 CD2 LEU A 29 -2.445 21.140 17.006 1.00 8.10 C
ATOM 228 N CYS A 30 -4.551 21.057 21.654 1.00 7.01 N
ATOM 229 CA CYS A 30 -4.185 20.226 22.806 1.00 6.83 C
ATOM 230 C CYS A 30 -4.179 18.770 22.377 1.00 8.44 C
ATOM 231 O CYS A 30 -5.214 18.241 21.940 1.00 9.20 O
ATOM 232 CB CYS A 30 -5.231 20.419 23.902 1.00 5.41 C
ATOM 233 SG CYS A 30 -5.250 22.102 24.568 1.00 7.66 S
ANISOU 233 SG CYS A 30 1005 993 909 41 -31 -62 S
ATOM 234 N CYS A 31 -3.036 18.124 22.517 1.00 9.66 N
ATOM 235 CA CYS A 31 -2.859 16.776 21.995 1.00 9.74 C
ATOM 236 C CYS A 31 -2.415 15.797 23.055 1.00 11.29 C
ATOM 237 O CYS A 31 -1.664 16.143 23.945 1.00 8.99 O
ATOM 238 CB CYS A 31 -1.821 16.789 20.891 1.00 11.16 C
ATOM 239 SG CYS A 31 -2.270 17.818 19.462 1.00 12.78 S
ANISOU 239 SG CYS A 31 1669 1736 1451 -104 -157 28 S
ATOM 240 N ARG A 32 -2.891 14.561 22.939 1.00 13.07 N
ATOM 241 CA ARG A 32 -2.437 13.479 23.804 1.00 17.09 C
ATOM 242 C ARG A 32 -2.252 12.228 22.977 1.00 19.26 C
ATOM 243 O ARG A 32 -1.554 11.307 23.415 1.00 19.83 O
ATOM 244 CB ARG A 32 -3.462 13.205 24.897 1.00 20.14 C
ATOM 245 CG ARG A 32 -4.759 12.644 24.361 1.00 23.77 C
ATOM 246 CD ARG A 32 -5.907 12.614 25.369 1.00 27.84 C
ATOM 247 NE ARG A 32 -7.017 11.764 24.916 1.00 28.96 N
ATOM 248 CZ ARG A 32 -7.194 10.506 25.303 1.00 30.47 C
ATOM 249 NH1 ARG A 32 -6.335 9.942 26.137 1.00 30.91 N
ATOM 250 NH2 ARG A 32 -8.223 9.800 24.849 1.00 31.49 N
ATOM 251 OXT ARG A 32 -2.802 12.132 21.873 1.00 19.79 O
TER 252 ARG A 32
ATOM 253 N ALA C 1 -14.220 20.099 17.260 1.00 27.66 N
ATOM 254 CA ALA C 1 -14.039 19.253 18.491 1.00 25.79 C
ATOM 255 C ALA C 1 -12.657 18.598 18.453 1.00 23.41 C
ATOM 256 O ALA C 1 -11.643 19.258 18.789 1.00 23.66 O
ATOM 257 CB ALA C 1 -15.153 18.190 18.571 1.00 27.30 C
ATOM 258 N THR C 2 -12.652 17.329 18.026 1.00 21.89 N
ATOM 259 CA THR C 2 -11.453 16.532 17.716 1.00 20.01 C
ATOM 260 C THR C 2 -10.911 16.845 16.336 1.00 15.81 C
ATOM 261 O THR C 2 -11.603 16.648 15.345 1.00 14.08 O
ATOM 262 CB THR C 2 -11.795 15.061 17.663 1.00 20.00 C
ATOM 263 OG1 THR C 2 -12.113 14.581 18.973 1.00 22.33 O
ATOM 264 CG2 THR C 2 -10.523 14.273 17.317 1.00 21.45 C
ATOM 265 N CYS C 3 -9.649 17.255 16.270 1.00 12.91 N
ATOM 266 CA CYS C 3 -9.121 17.863 15.066 1.00 12.33 C
ATOM 267 C CYS C 3 -7.733 17.328 14.675 1.00 13.59 C
ATOM 268 O CYS C 3 -6.977 16.846 15.509 1.00 12.63 O
ATOM 269 CB CYS C 3 -9.036 19.391 15.265 1.00 13.81 C
ATOM 270 SG CYS C 3 -10.649 20.209 15.600 1.00 13.68 S
ANISOU 270 SG CYS C 3 1632 1502 2061 112 36 -8 S
ATOM 271 N TYR C 4 -7.423 17.460 13.392 1.00 11.99 N
ATOM 272 CA TYR C 4 -6.181 17.009 12.772 1.00 12.75 C
ATOM 273 C TYR C 4 -5.664 18.151 11.907 1.00 11.98 C
ATOM 274 O TYR C 4 -6.460 18.887 11.326 1.00 12.39 O
ATOM 275 CB TYR C 4 -6.457 15.785 11.865 1.00 14.72 C
ATOM 276 CG TYR C 4 -7.044 14.646 12.648 1.00 16.41 C
ATOM 277 CD1 TYR C 4 -8.391 14.645 12.997 1.00 18.74 C
ATOM 278 CD2 TYR C 4 -6.245 13.623 13.108 1.00 18.65 C
ATOM 279 CE1 TYR C 4 -8.932 13.630 13.757 1.00 20.11 C
ATOM 280 CE2 TYR C 4 -6.783 12.583 13.881 1.00 19.67 C
ATOM 281 CZ TYR C 4 -8.118 12.613 14.205 1.00 20.77 C
ATOM 282 OH TYR C 4 -8.679 11.603 14.956 1.00 23.64 O
ATOM 283 N CYS C 5 -4.341 18.323 11.854 1.00 10.68 N
ATOM 284 CA CYS C 5 -3.729 19.365 11.032 1.00 10.79 C
ATOM 285 C CYS C 5 -3.129 18.703 9.788 1.00 9.74 C
ATOM 286 O CYS C 5 -2.271 17.811 9.891 1.00 12.55 O
ATOM 287 CB CYS C 5 -2.697 20.111 11.874 1.00 10.75 C
ATOM 288 SG CYS C 5 -3.483 20.738 13.380 1.00 11.90 S
ANISOU 288 SG CYS C 5 1669 1379 1472 -59 109 -138 S
ATOM 289 N ARG C 6 -3.626 19.095 8.620 1.00 9.76 N
ATOM 290 CA ARG C 6 -3.272 18.436 7.381 1.00 8.87 C
ATOM 291 C ARG C 6 -2.788 19.408 6.313 1.00 10.38 C
ATOM 292 O ARG C 6 -3.207 20.559 6.264 1.00 9.96 O
ATOM 293 CB ARG C 6 -4.507 17.669 6.853 1.00 10.78 C
ATOM 294 CG ARG C 6 -5.110 16.686 7.870 1.00 8.90 C
ATOM 295 CD ARG C 6 -5.912 15.542 7.181 1.00 12.27 C
ATOM 296 NE ARG C 6 -6.562 14.649 8.139 1.00 13.52 N
ATOM 297 CZ ARG C 6 -5.971 13.600 8.719 1.00 15.97 C
ATOM 298 NH1 ARG C 6 -4.695 13.310 8.450 1.00 16.38 N
ATOM 299 NH2 ARG C 6 -6.654 12.838 9.575 1.00 14.81 N
ATOM 300 N THR C 7 -1.906 18.925 5.444 1.00 13.54 N
ATOM 301 CA THR C 7 -1.485 19.684 4.282 1.00 15.61 C
ATOM 302 C THR C 7 -2.487 19.498 3.142 1.00 16.64 C
ATOM 303 O THR C 7 -2.750 20.436 2.387 1.00 18.68 O
ATOM 304 CB THR C 7 -0.079 19.240 3.845 1.00 17.64 C
ATOM 305 OG1 THR C 7 0.877 19.577 4.873 1.00 19.30 O
ATOM 306 CG2 THR C 7 0.384 20.058 2.665 1.00 18.98 C
ATOM 307 N GLY C 8 -3.027 18.289 3.019 1.00 16.01 N
ATOM 308 CA GLY C 8 -4.010 17.956 1.993 1.00 16.12 C
ATOM 309 C GLY C 8 -5.454 17.989 2.467 1.00 15.56 C
ATOM 310 O GLY C 8 -5.795 18.658 3.433 1.00 15.00 O
ATOM 311 N ARG C 9 -6.314 17.245 1.774 1.00 15.36 N
ATOM 312 CA ARG C 9 -7.738 17.222 2.081 1.00 15.59 C
ATOM 313 C ARG C 9 -8.050 16.565 3.429 1.00 13.96 C
ATOM 314 O ARG C 9 -7.305 15.712 3.930 1.00 14.68 O
ATOM 315 CB ARG C 9 -8.511 16.507 0.967 1.00 18.65 C
ATOM 316 CG ARG C 9 -8.162 15.036 0.806 1.00 21.64 C
ATOM 317 CD ARG C 9 -8.790 14.374 -0.423 1.00 23.93 C
ATOM 318 NE ARG C 9 -7.784 13.946 -1.393 1.00 25.71 N
ATOM 319 CZ ARG C 9 -7.851 12.822 -2.101 1.00 27.33 C
ATOM 320 NH1 ARG C 9 -8.887 11.988 -1.964 1.00 28.01 N
ATOM 321 NH2 ARG C 9 -6.882 12.525 -2.962 1.00 28.05 N
ATOM 322 N CYS C 10 -9.160 16.985 4.007 1.00 12.54 N
ATOM 323 CA CYS C 10 -9.678 16.386 5.219 1.00 12.78 C
ATOM 324 C CYS C 10 -10.218 15.006 4.894 1.00 12.08 C
ATOM 325 O CYS C 10 -10.751 14.780 3.788 1.00 12.49 O
ATOM 326 CB CYS C 10 -10.786 17.259 5.799 1.00 12.46 C
ATOM 327 SG CYS C 10 -10.189 18.916 6.232 1.00 12.12 S
ANISOU 327 SG CYS C 10 1404 1594 1607 -47 -9 3 S
ATOM 328 N ALA C 11 -10.059 14.089 5.851 1.00 12.07 N
ATOM 329 CA ALA C 11 -10.497 12.701 5.723 1.00 12.64 C
ATOM 330 C ALA C 11 -12.002 12.579 5.684 1.00 11.39 C
ATOM 331 O ALA C 11 -12.733 13.547 5.884 1.00 11.36 O
ATOM 332 CB ALA C 11 -9.948 11.881 6.889 1.00 13.26 C
ATOM 333 N THR C 12 -12.458 11.363 5.430 1.00 10.62 N
ATOM 334 CA THR C 12 -13.861 11.054 5.239 1.00 11.23 C
ATOM 335 C THR C 12 -14.785 11.684 6.283 1.00 11.54 C
ATOM 336 O THR C 12 -15.816 12.251 5.932 1.00 12.66 O
ATOM 337 CB THR C 12 -14.012 9.527 5.215 1.00 10.63 C
ATOM 338 OG1 THR C 12 -13.372 9.024 4.035 1.00 10.46 O
ATOM 339 CG2 THR C 12 -15.486 9.106 5.064 1.00 8.44 C
ATOM 340 N ARG C 13 -14.450 11.525 7.561 1.00 10.92 N
ATOM 341 CA ARG C 13 -15.327 11.972 8.637 1.00 12.12 C
ATOM 342 C ARG C 13 -14.987 13.363 9.154 1.00 13.80 C
ATOM 343 O ARG C 13 -15.520 13.781 10.174 1.00 16.03 O
ATOM 344 CB ARG C 13 -15.326 10.971 9.803 1.00 12.61 C
ATOM 345 CG AARG C 13 -15.943 9.648 9.366 0.50 11.68 C
ATOM 346 CG BARG C 13 -14.863 9.559 9.441 0.50 13.08 C
ATOM 347 CD AARG C 13 -16.213 8.690 10.496 0.50 11.74 C
ATOM 348 CD BARG C 13 -15.288 8.471 10.406 0.50 13.23 C
ATOM 349 NE AARG C 13 -16.829 9.337 11.649 0.50 11.92 N
ATOM 350 NE BARG C 13 -15.118 8.823 11.812 0.50 12.29 N
ATOM 351 CZ AARG C 13 -16.170 9.580 12.811 0.50 10.92 C
ATOM 352 CZ BARG C 13 -14.026 8.566 12.534 0.50 14.42 C
ATOM 353 NH1AARG C 13 -14.883 9.238 12.983 0.50 11.36 N
ATOM 354 NH1BARG C 13 -12.978 7.961 11.989 0.50 15.14 N
ATOM 355 NH2AARG C 13 -16.818 10.144 13.811 0.50 11.43 N
ATOM 356 NH2BARG C 13 -13.989 8.897 13.809 0.50 13.33 N
ATOM 357 N GLU C 14 -14.107 14.064 8.450 1.00 13.16 N
ATOM 358 CA GLU C 14 -13.651 15.391 8.882 1.00 12.93 C
ATOM 359 C GLU C 14 -14.199 16.454 7.952 1.00 14.23 C
ATOM 360 O GLU C 14 -14.490 16.162 6.798 1.00 14.26 O
ATOM 361 CB GLU C 14 -12.120 15.480 8.861 1.00 13.95 C
ATOM 362 CG GLU C 14 -11.387 14.623 9.877 1.00 13.82 C
ATOM 363 CD GLU C 14 -9.942 14.294 9.489 1.00 13.86 C
ATOM 364 OE1 GLU C 14 -9.388 14.877 8.537 1.00 12.64 O
ATOM 365 OE2 GLU C 14 -9.356 13.409 10.147 1.00 16.08 O
ATOM 366 N SER C 15 -14.313 17.687 8.450 1.00 13.56 N
ATOM 367 CA SER C 15 -14.681 18.850 7.657 1.00 14.23 C
ATOM 368 C SER C 15 -13.628 19.939 7.892 1.00 13.32 C
ATOM 369 O SER C 15 -13.067 20.052 8.989 1.00 11.33 O
ATOM 370 CB SER C 15 -16.060 19.403 8.077 1.00 15.84 C
ATOM 371 OG SER C 15 -17.105 18.428 8.005 1.00 20.32 O
ATOM 372 N LEU C 16 -13.338 20.713 6.863 1.00 12.91 N
ATOM 373 CA LEU C 16 -12.454 21.893 7.016 1.00 13.77 C
ATOM 374 C LEU C 16 -13.094 22.891 7.980 1.00 14.50 C
ATOM 375 O LEU C 16 -14.202 23.371 7.738 1.00 15.10 O
ATOM 376 CB LEU C 16 -12.219 22.559 5.665 1.00 14.35 C
ATOM 377 CG LEU C 16 -11.248 23.745 5.728 1.00 15.74 C
ATOM 378 CD1 LEU C 16 -9.825 23.261 6.065 1.00 14.70 C
ATOM 379 CD2 LEU C 16 -11.292 24.524 4.397 1.00 18.18 C
ATOM 380 N SER C 17 -12.413 23.179 9.089 1.00 13.74 N
ATOM 381 CA SER C 17 -12.948 24.024 10.154 1.00 12.97 C
ATOM 382 C SER C 17 -12.188 25.334 10.363 1.00 11.07 C
ATOM 383 O SER C 17 -12.656 26.221 11.075 1.00 11.96 O
ATOM 384 CB SER C 17 -12.980 23.227 11.466 1.00 13.62 C
ATOM 385 OG SER C 17 -13.744 22.040 11.266 1.00 17.04 O
ATOM 386 N GLY C 18 -11.025 25.469 9.742 1.00 9.85 N
ATOM 387 CA GLY C 18 -10.165 26.608 9.960 1.00 9.49 C
ATOM 388 C GLY C 18 -8.724 26.329 9.598 1.00 8.64 C
ATOM 389 O GLY C 18 -8.442 25.575 8.659 1.00 8.94 O
ATOM 390 N VAL C 19 -7.834 26.943 10.353 1.00 8.42 N
ATOM 391 CA VAL C 19 -6.407 26.858 10.157 1.00 7.31 C
ATOM 392 C VAL C 19 -5.756 26.369 11.445 1.00 7.41 C
ATOM 393 O VAL C 19 -6.181 26.718 12.563 1.00 9.09 O
ATOM 394 CB VAL C 19 -5.849 28.250 9.807 1.00 9.07 C
ATOM 395 CG1 VAL C 19 -4.334 28.184 9.664 1.00 9.86 C
ATOM 396 CG2 VAL C 19 -6.529 28.748 8.527 1.00 11.13 C
ATOM 397 N CYS C 20 -4.739 25.543 11.269 1.00 6.86 N
ATOM 398 CA CYS C 20 -3.959 24.982 12.361 1.00 8.87 C
ATOM 399 C CYS C 20 -2.524 25.436 12.195 1.00 8.49 C
ATOM 400 O CYS C 20 -1.976 25.402 11.080 1.00 9.73 O
ATOM 401 CB CYS C 20 -4.000 23.458 12.231 1.00 9.77 C
ATOM 402 SG CYS C 20 -2.912 22.683 13.446 1.00 11.81 S
ANISOU 402 SG CYS C 20 1603 1396 1488 28 -216 -28 S
ATOM 403 N GLU C 21 -1.901 25.844 13.291 1.00 7.35 N
ATOM 404 CA GLU C 21 -0.495 26.307 13.284 1.00 6.25 C
ATOM 405 C GLU C 21 0.317 25.415 14.231 1.00 7.91 C
ATOM 406 O GLU C 21 -0.012 25.297 15.417 1.00 7.86 O
ATOM 407 CB GLU C 21 -0.365 27.780 13.705 1.00 8.22 C
ATOM 408 CG GLU C 21 1.098 28.213 13.845 1.00 8.32 C
ATOM 409 CD GLU C 21 1.286 29.663 14.334 1.00 10.15 C
ATOM 410 OE1 GLU C 21 0.277 30.340 14.491 1.00 12.64 O
ATOM 411 OE2 GLU C 21 2.446 30.116 14.491 1.00 11.28 O
ATOM 412 N ILE C 22 1.378 24.811 13.712 1.00 7.06 N
ATOM 413 CA ILE C 22 2.312 23.992 14.474 1.00 7.37 C
ATOM 414 C ILE C 22 3.754 24.305 14.048 1.00 8.66 C
ATOM 415 O ILE C 22 4.107 24.232 12.860 1.00 7.80 O
ATOM 416 CB ILE C 22 2.027 22.479 14.272 1.00 8.18 C
ATOM 417 CG1 ILE C 22 0.615 22.144 14.721 1.00 8.81 C
ATOM 418 CG2 ILE C 22 3.065 21.641 15.048 1.00 9.14 C
ATOM 419 CD1 ILE C 22 0.164 20.693 14.327 1.00 9.18 C
ATOM 420 N SER C 23 4.571 24.662 15.026 1.00 7.94 N
ATOM 421 CA SER C 23 6.001 24.890 14.800 1.00 9.07 C
ATOM 422 C SER C 23 6.330 25.681 13.521 1.00 8.46 C
ATOM 423 O SER C 23 7.153 25.248 12.685 1.00 9.20 O
ATOM 424 CB SER C 23 6.714 23.546 14.799 1.00 10.63 C
ATOM 425 OG ASER C 23 6.407 22.852 16.003 0.50 10.88 O
ATOM 426 OG BSER C 23 8.121 23.669 14.895 0.50 10.59 O
ATOM 427 N GLY C 24 5.678 26.828 13.362 1.00 8.89 N
ATOM 428 CA GLY C 24 6.020 27.777 12.320 1.00 6.73 C
ATOM 429 C GLY C 24 5.499 27.451 10.939 1.00 7.63 C
ATOM 430 O GLY C 24 5.944 28.047 9.956 1.00 7.02 O
ATOM 431 N ARG C 25 4.562 26.516 10.873 1.00 7.30 N
ATOM 432 CA ARG C 25 3.951 26.105 9.628 1.00 6.57 C
ATOM 433 C ARG C 25 2.431 26.155 9.825 1.00 7.08 C
ATOM 434 O ARG C 25 1.905 25.925 10.922 1.00 7.19 O
ATOM 435 CB ARG C 25 4.426 24.685 9.220 1.00 8.66 C
ATOM 436 CG ARG C 25 5.925 24.562 8.924 1.00 12.12 C
ATOM 437 CD AARG C 25 6.330 23.351 8.083 0.50 12.59 C
ATOM 438 CD BARG C 25 6.358 23.086 8.735 0.50 11.20 C
ATOM 439 NE AARG C 25 5.317 22.950 7.104 0.50 14.44 N
ATOM 440 NE BARG C 25 7.803 22.868 8.807 0.50 12.63 N
ATOM 441 CZ AARG C 25 5.354 21.805 6.443 0.50 14.96 C
ATOM 442 CZ BARG C 25 8.469 22.552 9.913 0.50 13.05 C
ATOM 443 NH1AARG C 25 6.350 20.958 6.662 0.50 15.98 N
ATOM 444 NH1BARG C 25 7.834 22.435 11.082 0.50 13.11 N
ATOM 445 NH2AARG C 25 4.400 21.495 5.570 0.50 15.24 N
ATOM 446 NH2BARG C 25 9.784 22.370 9.852 0.50 12.95 N
ATOM 447 N LEU C 26 1.736 26.443 8.736 1.00 7.54 N
ATOM 448 CA LEU C 26 0.280 26.496 8.681 1.00 5.69 C
ATOM 449 C LEU C 26 -0.302 25.277 7.915 1.00 6.47 C
ATOM 450 O LEU C 26 0.205 24.847 6.860 1.00 7.01 O
ATOM 451 CB LEU C 26 -0.163 27.806 8.022 1.00 6.45 C
ATOM 452 CG LEU C 26 0.214 29.060 8.811 1.00 5.56 C
ATOM 453 CD1 LEU C 26 -0.039 30.321 7.956 1.00 6.48 C
ATOM 454 CD2 LEU C 26 -0.642 29.179 10.082 1.00 8.78 C
ATOM 455 N TYR C 27 -1.389 24.781 8.463 1.00 8.06 N
ATOM 456 CA TYR C 27 -2.088 23.621 7.963 1.00 8.40 C
ATOM 457 C TYR C 27 -3.595 23.872 7.868 1.00 9.92 C
ATOM 458 O TYR C 27 -4.152 24.755 8.512 1.00 8.53 O
ATOM 459 CB TYR C 27 -1.865 22.443 8.941 1.00 10.16 C
ATOM 460 CG TYR C 27 -0.394 22.097 9.083 1.00 10.15 C
ATOM 461 CD1 TYR C 27 0.368 22.597 10.131 1.00 8.70 C
ATOM 462 CD2 TYR C 27 0.221 21.281 8.165 1.00 11.81 C
ATOM 463 CE1 TYR C 27 1.730 22.307 10.233 1.00 9.36 C
ATOM 464 CE2 TYR C 27 1.558 20.941 8.276 1.00 11.88 C
ATOM 465 CZ TYR C 27 2.306 21.447 9.314 1.00 11.85 C
ATOM 466 OH TYR C 27 3.642 21.102 9.382 1.00 10.97 O
ATOM 467 N ARG C 28 -4.270 23.011 7.111 1.00 9.29 N
ATOM 468 CA ARG C 28 -5.730 22.978 7.104 1.00 10.67 C
ATOM 469 C ARG C 28 -6.144 22.284 8.393 1.00 10.08 C
ATOM 470 O ARG C 28 -5.531 21.308 8.812 1.00 11.64 O
ATOM 471 CB ARG C 28 -6.242 22.188 5.885 1.00 10.47 C
ATOM 472 CG ARG C 28 -5.627 22.694 4.575 1.00 13.87 C
ATOM 473 CD ARG C 28 -6.036 21.890 3.322 1.00 17.12 C
ATOM 474 NE ARG C 28 -7.372 22.267 2.870 1.00 19.53 N
ATOM 475 CZ ARG C 28 -8.430 21.475 2.977 1.00 21.11 C
ATOM 476 NH1 ARG C 28 -8.291 20.270 3.507 1.00 21.64 N
ATOM 477 NH2 ARG C 28 -9.619 21.880 2.559 1.00 21.39 N
ATOM 478 N LEU C 29 -7.134 22.856 9.062 1.00 10.16 N
ATOM 479 CA LEU C 29 -7.661 22.287 10.294 1.00 8.36 C
ATOM 480 C LEU C 29 -8.884 21.466 9.925 1.00 9.39 C
ATOM 481 O LEU C 29 -9.854 22.001 9.429 1.00 9.44 O
ATOM 482 CB LEU C 29 -8.082 23.406 11.253 1.00 8.96 C
ATOM 483 CG LEU C 29 -8.687 22.928 12.584 1.00 10.18 C
ATOM 484 CD1 LEU C 29 -7.601 22.380 13.511 1.00 10.91 C
ATOM 485 CD2 LEU C 29 -9.411 24.063 13.297 1.00 9.51 C
ATOM 486 N CYS C 30 -8.806 20.177 10.184 1.00 8.33 N
ATOM 487 CA CYS C 30 -9.820 19.196 9.777 1.00 8.98 C
ATOM 488 C CYS C 30 -10.422 18.568 11.031 1.00 10.09 C
ATOM 489 O CYS C 30 -9.712 17.875 11.776 1.00 10.10 O
ATOM 490 CB CYS C 30 -9.138 18.107 8.951 1.00 10.08 C
ATOM 491 SG CYS C 30 -8.500 18.676 7.355 1.00 11.57 S
ANISOU 491 SG CYS C 30 1182 1507 1704 -177 -32 -165 S
ATOM 492 N CYS C 31 -11.707 18.837 11.291 1.00 9.36 N
ATOM 493 CA CYS C 31 -12.317 18.437 12.555 1.00 11.42 C
ATOM 494 C CYS C 31 -13.522 17.517 12.338 1.00 13.69 C
ATOM 495 O CYS C 31 -14.212 17.609 11.330 1.00 14.15 O
ATOM 496 CB CYS C 31 -12.799 19.648 13.353 1.00 10.70 C
ATOM 497 SG CYS C 31 -11.448 20.785 13.794 1.00 12.21 S
ANISOU 497 SG CYS C 31 1463 1450 1726 -198 -17 -54 S
ATOM 498 N ARG C 32 -13.765 16.667 13.319 1.00 16.63 N
ATOM 499 CA ARG C 32 -14.998 15.895 13.370 1.00 18.96 C
ATOM 500 C ARG C 32 -16.018 16.637 14.231 1.00 20.75 C
ATOM 501 O ARG C 32 -15.839 17.781 14.657 1.00 21.95 O
ATOM 502 CB ARG C 32 -14.690 14.510 13.930 1.00 20.69 C
ATOM 503 CG ARG C 32 -13.640 13.782 13.108 1.00 22.91 C
ATOM 504 CD ARG C 32 -13.694 12.272 13.211 1.00 25.64 C
ATOM 505 NE ARG C 32 -13.385 11.800 14.555 1.00 27.58 N
ATOM 506 CZ ARG C 32 -12.266 11.165 14.876 1.00 28.30 C
ATOM 507 NH1 ARG C 32 -11.356 10.917 13.938 1.00 28.02 N
ATOM 508 NH2 ARG C 32 -12.072 10.751 16.129 1.00 27.98 N
ATOM 509 OXT ARG C 32 -17.105 16.156 14.573 1.00 22.16 O
TER 510 ARG C 32
ATOM 511 N ALA B 1 10.918 26.925 -4.072 1.00 8.99 N
ATOM 512 CA ALA B 1 10.077 27.384 -2.914 1.00 10.68 C
ATOM 513 C ALA B 1 8.667 26.838 -3.058 1.00 12.30 C
ATOM 514 O ALA B 1 8.247 26.428 -4.153 1.00 14.20 O
ATOM 515 CB ALA B 1 10.072 28.939 -2.826 1.00 10.67 C
ATOM 516 N THR B 2 7.928 26.826 -1.962 1.00 11.62 N
ATOM 517 CA THR B 2 6.529 26.414 -1.976 1.00 11.61 C
ATOM 518 C THR B 2 5.756 27.646 -1.530 1.00 10.35 C
ATOM 519 O THR B 2 5.973 28.131 -0.421 1.00 10.15 O
ATOM 520 CB THR B 2 6.285 25.263 -1.000 1.00 12.87 C
ATOM 521 OG1 THR B 2 6.967 24.071 -1.457 1.00 14.96 O
ATOM 522 CG2 THR B 2 4.780 24.884 -1.015 1.00 12.97 C
ATOM 523 N CYS B 3 4.894 28.178 -2.382 1.00 10.36 N
ATOM 524 CA CYS B 3 4.214 29.457 -2.062 1.00 10.51 C
ATOM 525 C CYS B 3 2.709 29.332 -1.997 1.00 9.99 C
ATOM 526 O CYS B 3 2.116 28.506 -2.712 1.00 10.25 O
ATOM 527 CB CYS B 3 4.566 30.546 -3.097 1.00 11.43 C
ATOM 528 SG CYS B 3 6.348 30.858 -3.339 1.00 11.59 S
ANISOU 528 SG CYS B 3 1522 1266 1615 -31 141 -258 S
ATOM 529 N TYR B 4 2.096 30.163 -1.157 1.00 8.72 N
ATOM 530 CA TYR B 4 0.634 30.270 -1.060 1.00 9.02 C
ATOM 531 C TYR B 4 0.228 31.728 -1.081 1.00 8.13 C
ATOM 532 O TYR B 4 0.970 32.609 -0.612 1.00 10.01 O
ATOM 533 CB TYR B 4 0.114 29.706 0.251 1.00 9.21 C
ATOM 534 CG TYR B 4 0.429 28.230 0.387 1.00 10.97 C
ATOM 535 CD1 TYR B 4 1.582 27.801 1.019 1.00 12.41 C
ATOM 536 CD2 TYR B 4 -0.415 27.293 -0.161 1.00 13.09 C
ATOM 537 CE1 TYR B 4 1.873 26.419 1.120 1.00 12.29 C
ATOM 538 CE2 TYR B 4 -0.142 25.940 -0.065 1.00 13.71 C
ATOM 539 CZ TYR B 4 0.998 25.517 0.575 1.00 14.81 C
ATOM 540 OH TYR B 4 1.234 24.148 0.657 1.00 17.87 O
ATOM 541 N CYS B 5 -0.937 31.982 -1.654 1.00 7.96 N
ATOM 542 CA CYS B 5 -1.537 33.314 -1.579 1.00 7.60 C
ATOM 543 C CYS B 5 -2.449 33.303 -0.359 1.00 6.77 C
ATOM 544 O CYS B 5 -3.468 32.569 -0.326 1.00 8.81 O
ATOM 545 CB CYS B 5 -2.351 33.604 -2.855 1.00 8.90 C
ATOM 546 SG CYS B 5 -1.370 33.841 -4.332 1.00 9.79 S
ANISOU 546 SG CYS B 5 1374 1113 1230 107 -37 16 S
ATOM 547 N ARG B 6 -2.070 34.042 0.672 1.00 6.47 N
ATOM 548 CA ARG B 6 -2.740 33.977 1.947 1.00 7.59 C
ATOM 549 C ARG B 6 -3.605 35.188 2.238 1.00 8.61 C
ATOM 550 O ARG B 6 -3.210 36.314 1.957 1.00 10.04 O
ATOM 551 CB ARG B 6 -1.694 33.857 3.055 1.00 7.15 C
ATOM 552 CG ARG B 6 -0.902 32.542 3.007 1.00 6.22 C
ATOM 553 CD ARG B 6 -0.285 32.186 4.396 1.00 6.70 C
ATOM 554 NE ARG B 6 0.544 30.990 4.354 1.00 7.63 N
ATOM 555 CZ ARG B 6 0.068 29.739 4.330 1.00 8.64 C
ATOM 556 NH1 ARG B 6 -1.250 29.530 4.333 1.00 9.19 N
ATOM 557 NH2 ARG B 6 0.904 28.694 4.318 1.00 8.70 N
ATOM 558 N THR B 7 -4.730 34.951 2.905 1.00 11.03 N
ATOM 559 CA THR B 7 -5.595 36.019 3.418 1.00 11.26 C
ATOM 560 C THR B 7 -5.097 36.582 4.728 1.00 12.09 C
ATOM 561 O THR B 7 -5.415 37.722 5.082 1.00 13.68 O
ATOM 562 CB THR B 7 -7.076 35.522 3.605 1.00 12.29 C
ATOM 563 OG1 THR B 7 -7.152 34.541 4.646 1.00 15.22 O
ATOM 564 CG2 THR B 7 -7.561 34.760 2.374 1.00 13.59 C
ATOM 565 N GLY B 8 -4.312 35.781 5.442 1.00 9.22 N
ATOM 566 CA GLY B 8 -3.700 36.186 6.686 1.00 9.62 C
ATOM 567 C GLY B 8 -2.198 36.399 6.525 1.00 7.99 C
ATOM 568 O GLY B 8 -1.669 36.464 5.408 1.00 7.31 O
ATOM 569 N ARG B 9 -1.501 36.506 7.647 1.00 8.06 N
ATOM 570 CA ARG B 9 -0.055 36.697 7.644 1.00 5.91 C
ATOM 571 C ARG B 9 0.667 35.387 7.295 1.00 7.97 C
ATOM 572 O ARG B 9 0.141 34.321 7.494 1.00 7.46 O
ATOM 573 CB ARG B 9 0.378 37.162 9.015 1.00 6.66 C
ATOM 574 CG ARG B 9 -0.299 38.492 9.379 1.00 6.88 C
ATOM 575 CD ARG B 9 -0.053 38.860 10.835 1.00 5.38 C
ATOM 576 NE ARG B 9 -0.761 40.130 11.120 1.00 5.31 N
ATOM 577 CZ ARG B 9 -1.070 40.525 12.338 1.00 5.03 C
ATOM 578 NH1 ARG B 9 -0.681 39.800 13.385 1.00 4.29 N
ATOM 579 NH2 ARG B 9 -1.757 41.661 12.518 1.00 6.10 N
ATOM 580 N CYS B 10 1.907 35.495 6.812 1.00 7.29 N
ATOM 581 CA CYS B 10 2.698 34.337 6.474 1.00 7.02 C
ATOM 582 C CYS B 10 3.053 33.603 7.749 1.00 5.85 C
ATOM 583 O CYS B 10 3.142 34.207 8.831 1.00 6.34 O
ATOM 584 CB CYS B 10 4.016 34.769 5.761 1.00 8.39 C
ATOM 585 SG CYS B 10 3.725 35.657 4.210 1.00 7.78 S
ANISOU 585 SG CYS B 10 1280 685 991 16 -1 72 S
ATOM 586 N ALA B 11 3.234 32.299 7.637 1.00 6.46 N
ATOM 587 CA ALA B 11 3.765 31.480 8.712 1.00 5.73 C
ATOM 588 C ALA B 11 5.159 31.964 9.121 1.00 6.03 C
ATOM 589 O ALA B 11 5.850 32.631 8.341 1.00 7.50 O
ATOM 590 CB ALA B 11 3.840 29.999 8.239 1.00 5.17 C
ATOM 591 N THR B 12 5.600 31.665 10.352 1.00 6.78 N
ATOM 592 CA THR B 12 6.890 32.241 10.781 1.00 6.78 C
ATOM 593 C THR B 12 8.095 31.637 10.042 1.00 6.95 C
ATOM 594 O THR B 12 9.177 32.230 10.029 1.00 8.43 O
ATOM 595 CB THR B 12 7.147 32.133 12.317 1.00 6.99 C
ATOM 596 OG1 THR B 12 7.101 30.754 12.739 1.00 8.04 O
ATOM 597 CG2 THR B 12 6.058 32.885 13.154 1.00 7.06 C
ATOM 598 N ARG B 13 7.931 30.437 9.470 1.00 6.47 N
ATOM 599 CA ARG B 13 8.976 29.845 8.631 1.00 7.06 C
ATOM 600 C ARG B 13 8.935 30.330 7.172 1.00 7.57 C
ATOM 601 O ARG B 13 9.849 30.044 6.399 1.00 8.28 O
ATOM 602 CB ARG B 13 8.941 28.306 8.689 1.00 8.20 C
ATOM 603 CG ARG B 13 9.469 27.759 9.981 1.00 11.15 C
ATOM 604 CD ARG B 13 9.526 26.235 9.990 1.00 15.24 C
ATOM 605 NE ARG B 13 9.540 25.777 11.373 1.00 19.03 N
ATOM 606 CZ ARG B 13 10.550 25.151 11.955 1.00 21.48 C
ATOM 607 NH1 ARG B 13 11.657 24.909 11.279 1.00 23.37 N
ATOM 608 NH2 ARG B 13 10.466 24.781 13.220 1.00 22.54 N
ATOM 609 N GLU B 14 7.873 31.046 6.807 1.00 4.50 N
ATOM 610 CA GLU B 14 7.698 31.629 5.477 1.00 5.57 C
ATOM 611 C GLU B 14 8.252 33.036 5.441 1.00 5.95 C
ATOM 612 O GLU B 14 8.548 33.619 6.484 1.00 7.77 O
ATOM 613 CB GLU B 14 6.206 31.666 5.104 1.00 5.61 C
ATOM 614 CG GLU B 14 5.671 30.261 4.834 1.00 7.24 C
ATOM 615 CD GLU B 14 4.164 30.179 4.664 1.00 8.54 C
ATOM 616 OE1 GLU B 14 3.426 31.153 4.981 1.00 7.41 O
ATOM 617 OE2 GLU B 14 3.703 29.081 4.211 1.00 10.61 O
ATOM 618 N SER B 15 8.372 33.558 4.227 1.00 7.91 N
ATOM 619 CA SER B 15 8.781 34.933 3.952 1.00 7.85 C
ATOM 620 C SER B 15 7.709 35.554 3.092 1.00 7.29 C
ATOM 621 O SER B 15 7.147 34.910 2.216 1.00 7.49 O
ATOM 622 CB SER B 15 10.103 34.948 3.160 1.00 11.52 C
ATOM 623 OG SER B 15 11.125 34.425 3.988 1.00 18.39 O
ATOM 624 N LEU B 16 7.402 36.811 3.345 1.00 8.16 N
ATOM 625 CA LEU B 16 6.496 37.551 2.475 1.00 7.99 C
ATOM 626 C LEU B 16 7.289 37.913 1.236 1.00 9.42 C
ATOM 627 O LEU B 16 8.119 38.813 1.255 1.00 9.83 O
ATOM 628 CB LEU B 16 6.002 38.813 3.195 1.00 8.52 C
ATOM 629 CG LEU B 16 5.071 39.695 2.344 1.00 8.81 C
ATOM 630 CD1 LEU B 16 3.861 38.907 1.833 1.00 8.81 C
ATOM 631 CD2 LEU B 16 4.644 40.958 3.129 1.00 10.35 C
ATOM 632 N SER B 17 7.042 37.189 0.155 1.00 8.79 N
ATOM 633 CA SER B 17 7.862 37.277 -1.052 1.00 8.38 C
ATOM 634 C SER B 17 7.227 38.109 -2.148 1.00 9.59 C
ATOM 635 O SER B 17 7.862 38.358 -3.161 1.00 11.24 O
ATOM 636 CB SER B 17 8.114 35.870 -1.621 1.00 9.63 C
ATOM 637 OG SER B 17 8.799 35.081 -0.655 1.00 10.49 O
ATOM 638 N GLY B 18 5.978 38.504 -1.966 1.00 8.68 N
ATOM 639 CA GLY B 18 5.258 39.310 -2.952 1.00 7.56 C
ATOM 640 C GLY B 18 3.785 39.405 -2.561 1.00 6.90 C
ATOM 641 O GLY B 18 3.427 39.169 -1.412 1.00 6.47 O
ATOM 642 N VAL B 19 2.942 39.742 -3.519 1.00 5.39 N
ATOM 643 CA VAL B 19 1.517 39.811 -3.313 1.00 6.54 C
ATOM 644 C VAL B 19 0.819 39.192 -4.506 1.00 6.76 C
ATOM 645 O VAL B 19 1.398 39.098 -5.599 1.00 7.78 O
ATOM 646 CB VAL B 19 1.018 41.266 -3.045 1.00 8.14 C
ATOM 647 CG1 VAL B 19 1.605 41.778 -1.723 1.00 8.17 C
ATOM 648 CG2 VAL B 19 1.424 42.237 -4.164 1.00 7.10 C
ATOM 649 N CYS B 20 -0.400 38.741 -4.267 1.00 6.04 N
ATOM 650 CA CYS B 20 -1.254 38.183 -5.303 1.00 5.86 C
ATOM 651 C CYS B 20 -2.461 39.070 -5.468 1.00 6.26 C
ATOM 652 O CYS B 20 -3.058 39.481 -4.459 1.00 6.21 O
ATOM 653 CB CYS B 20 -1.814 36.836 -4.847 1.00 8.80 C
ATOM 654 SG CYS B 20 -0.558 35.714 -4.193 1.00 9.60 S
ANISOU 654 SG CYS B 20 1327 788 1532 52 -139 13 S
ATOM 655 N GLU B 21 -2.831 39.340 -6.719 1.00 6.19 N
ATOM 656 CA GLU B 21 -4.080 40.020 -7.039 1.00 6.33 C
ATOM 657 C GLU B 21 -5.058 38.951 -7.483 1.00 7.54 C
ATOM 658 O GLU B 21 -4.824 38.309 -8.520 1.00 7.63 O
ATOM 659 CB GLU B 21 -3.910 41.035 -8.187 1.00 8.22 C
ATOM 660 CG GLU B 21 -2.916 42.134 -7.901 1.00 8.29 C
ATOM 661 CD GLU B 21 -2.581 43.009 -9.114 1.00 8.38 C
ATOM 662 OE1 GLU B 21 -3.177 42.836 -10.197 1.00 10.07 O
ATOM 663 OE2 GLU B 21 -1.743 43.907 -8.932 1.00 9.86 O
ATOM 664 N ILE B 22 -6.138 38.755 -6.718 1.00 6.65 N
ATOM 665 CA ILE B 22 -7.162 37.762 -7.084 1.00 7.29 C
ATOM 666 C ILE B 22 -8.567 38.356 -6.966 1.00 9.07 C
ATOM 667 O ILE B 22 -9.023 38.689 -5.874 1.00 8.22 O
ATOM 668 CB ILE B 22 -7.046 36.496 -6.205 1.00 8.18 C
ATOM 669 CG1 ILE B 22 -5.606 35.918 -6.287 1.00 9.24 C
ATOM 670 CG2 ILE B 22 -8.114 35.430 -6.631 1.00 10.83 C
ATOM 671 CD1 ILE B 22 -5.330 34.772 -5.284 1.00 10.61 C
ATOM 672 N SER B 23 -9.265 38.459 -8.090 1.00 10.61 N
ATOM 673 CA SER B 23 -10.631 38.949 -8.079 1.00 13.06 C
ATOM 674 C SER B 23 -10.819 40.255 -7.309 1.00 14.45 C
ATOM 675 O SER B 23 -11.738 40.384 -6.509 1.00 14.60 O
ATOM 676 CB SER B 23 -11.545 37.869 -7.504 1.00 15.56 C
ATOM 677 OG SER B 23 -11.585 36.780 -8.406 1.00 18.95 O
ATOM 678 N GLY B 24 -9.942 41.219 -7.546 1.00 14.41 N
ATOM 679 CA GLY B 24 -10.123 42.549 -7.003 1.00 15.96 C
ATOM 680 C GLY B 24 -9.597 42.742 -5.597 1.00 15.38 C
ATOM 681 O GLY B 24 -9.768 43.807 -5.010 1.00 16.69 O
ATOM 682 N ARG B 25 -8.961 41.722 -5.044 1.00 14.27 N
ATOM 683 CA ARG B 25 -8.408 41.816 -3.703 1.00 13.91 C
ATOM 684 C ARG B 25 -6.963 41.341 -3.669 1.00 10.70 C
ATOM 685 O ARG B 25 -6.503 40.593 -4.540 1.00 10.77 O
ATOM 686 CB ARG B 25 -9.242 41.022 -2.710 1.00 16.67 C
ATOM 687 CG ARG B 25 -10.624 41.658 -2.437 1.00 21.99 C
ATOM 688 CD ARG B 25 -11.716 40.624 -2.205 1.00 26.49 C
ATOM 689 NE ARG B 25 -12.986 41.229 -1.800 1.00 30.51 N
ATOM 690 CZ ARG B 25 -13.955 40.579 -1.159 1.00 32.25 C
ATOM 691 NH1 ARG B 25 -13.806 39.291 -0.852 1.00 33.29 N
ATOM 692 NH2 ARG B 25 -15.078 41.213 -0.827 1.00 33.16 N
ATOM 693 N LEU B 26 -6.253 41.796 -2.647 1.00 6.97 N
ATOM 694 CA LEU B 26 -4.850 41.483 -2.499 1.00 5.40 C
ATOM 695 C LEU B 26 -4.626 40.452 -1.392 1.00 5.19 C
ATOM 696 O LEU B 26 -5.282 40.464 -0.312 1.00 6.18 O
ATOM 697 CB LEU B 26 -4.087 42.744 -2.083 1.00 6.00 C
ATOM 698 CG ALEU B 26 -2.583 42.735 -2.277 0.50 3.92 C
ATOM 699 CG BLEU B 26 -3.102 43.435 -3.031 0.50 9.03 C
ATOM 700 CD1ALEU B 26 -2.244 42.828 -3.795 0.50 2.00 C
ATOM 701 CD1BLEU B 26 -3.352 43.139 -4.497 0.50 7.79 C
ATOM 702 CD2ALEU B 26 -2.065 43.954 -1.572 0.50 4.17 C
ATOM 703 CD2BLEU B 26 -3.129 44.910 -2.753 0.50 7.87 C
ATOM 704 N TYR B 27 -3.673 39.587 -1.663 1.00 5.53 N
ATOM 705 CA TYR B 27 -3.254 38.516 -0.780 1.00 7.31 C
ATOM 706 C TYR B 27 -1.752 38.532 -0.656 1.00 7.49 C
ATOM 707 O TYR B 27 -1.052 38.973 -1.565 1.00 8.46 O
ATOM 708 CB TYR B 27 -3.733 37.158 -1.379 1.00 8.70 C
ATOM 709 CG TYR B 27 -5.241 37.228 -1.467 1.00 10.99 C
ATOM 710 CD1 TYR B 27 -5.883 37.511 -2.653 1.00 10.80 C
ATOM 711 CD2 TYR B 27 -6.021 37.158 -0.310 1.00 15.26 C
ATOM 712 CE1 TYR B 27 -7.263 37.653 -2.706 1.00 13.87 C
ATOM 713 CE2 TYR B 27 -7.420 37.290 -0.360 1.00 16.00 C
ATOM 714 CZ TYR B 27 -8.028 37.544 -1.562 1.00 16.79 C
ATOM 715 OH TYR B 27 -9.429 37.675 -1.624 1.00 19.54 O
ATOM 716 N ARG B 28 -1.235 38.053 0.479 1.00 8.14 N
ATOM 717 CA ARG B 28 0.208 37.912 0.625 1.00 6.83 C
ATOM 718 C ARG B 28 0.685 36.698 -0.157 1.00 7.16 C
ATOM 719 O ARG B 28 0.083 35.644 -0.071 1.00 8.09 O
ATOM 720 CB ARG B 28 0.583 37.649 2.096 1.00 5.28 C
ATOM 721 CG ARG B 28 0.405 38.893 3.003 1.00 4.25 C
ATOM 722 CD ARG B 28 0.841 38.538 4.450 1.00 5.92 C
ATOM 723 NE ARG B 28 0.868 39.696 5.384 1.00 5.96 N
ATOM 724 CZ ARG B 28 -0.181 40.174 6.031 1.00 7.60 C
ATOM 725 NH1 ARG B 28 -1.385 39.623 5.861 1.00 7.06 N
ATOM 726 NH2 ARG B 28 -0.038 41.229 6.856 1.00 7.06 N
ATOM 727 N LEU B 29 1.806 36.826 -0.855 1.00 6.41 N
ATOM 728 CA LEU B 29 2.497 35.650 -1.400 1.00 7.03 C
ATOM 729 C LEU B 29 3.546 35.222 -0.403 1.00 8.46 C
ATOM 730 O LEU B 29 4.579 35.882 -0.244 1.00 7.05 O
ATOM 731 CB LEU B 29 3.171 35.980 -2.763 1.00 7.68 C
ATOM 732 CG LEU B 29 3.835 34.740 -3.395 1.00 9.26 C
ATOM 733 CD1 LEU B 29 2.725 33.912 -3.964 1.00 10.11 C
ATOM 734 CD2 LEU B 29 4.827 35.227 -4.464 1.00 10.77 C
ATOM 735 N CYS B 30 3.267 34.104 0.258 1.00 6.17 N
ATOM 736 CA CYS B 30 4.079 33.576 1.342 1.00 6.31 C
ATOM 737 C CYS B 30 4.786 32.330 0.886 1.00 8.40 C
ATOM 738 O CYS B 30 4.136 31.382 0.445 1.00 8.98 O
ATOM 739 CB CYS B 30 3.146 33.185 2.482 1.00 6.87 C
ATOM 740 SG CYS B 30 2.260 34.596 3.221 1.00 7.36 S
ANISOU 740 SG CYS B 30 1074 727 995 38 57 112 S
ATOM 741 N CYS B 31 6.108 32.305 1.043 1.00 8.40 N
ATOM 742 CA CYS B 31 6.924 31.212 0.486 1.00 9.44 C
ATOM 743 C CYS B 31 7.912 30.676 1.497 1.00 11.35 C
ATOM 744 O CYS B 31 8.427 31.417 2.330 1.00 10.42 O
ATOM 745 CB CYS B 31 7.737 31.707 -0.727 1.00 11.07 C
ATOM 746 SG CYS B 31 6.747 32.429 -2.073 1.00 12.07 S
ANISOU 746 SG CYS B 31 1721 1359 1504 -66 -109 -79 S
ATOM 747 N ARG B 32 8.213 29.384 1.382 1.00 11.82 N
ATOM 748 CA ARG B 32 9.228 28.748 2.209 1.00 13.78 C
ATOM 749 C ARG B 32 10.027 27.756 1.369 1.00 14.47 C
ATOM 750 O ARG B 32 11.214 27.503 1.644 1.00 17.17 O
ATOM 751 CB ARG B 32 8.537 28.013 3.342 1.00 16.28 C
ATOM 752 CG ARG B 32 9.445 27.368 4.316 1.00 22.02 C
ATOM 753 CD ARG B 32 8.675 26.629 5.427 1.00 24.95 C
ATOM 754 NE ARG B 32 7.715 25.671 4.882 1.00 27.26 N
ATOM 755 CZ ARG B 32 7.959 24.377 4.724 1.00 28.90 C
ATOM 756 NH1 ARG B 32 9.142 23.865 5.074 1.00 30.50 N
ATOM 757 NH2 ARG B 32 7.027 23.583 4.208 1.00 29.25 N
ATOM 758 OXT ARG B 32 9.446 27.196 0.448 1.00 11.96 O
TER 759 ARG B 32
ATOM 760 N AALA D 1 -4.105 24.444 -4.024 0.50 28.30 N
ATOM 761 CA AALA D 1 -4.013 25.673 -3.183 0.50 27.80 C
ATOM 762 C AALA D 1 -2.669 26.380 -3.297 0.50 27.28 C
ATOM 763 O AALA D 1 -2.594 27.577 -3.049 0.50 27.71 O
ATOM 764 CB AALA D 1 -4.299 25.354 -1.748 0.50 26.86 C
ATOM 765 N ATHR D 2 -1.615 25.639 -3.640 0.50 26.45 N
ATOM 766 CA ATHR D 2 -0.298 26.241 -3.874 0.50 26.04 C
ATOM 767 C ATHR D 2 -0.252 27.060 -5.170 0.50 24.83 C
ATOM 768 O ATHR D 2 -0.926 26.737 -6.140 0.50 25.16 O
ATOM 769 CB ATHR D 2 0.802 25.169 -3.882 0.50 27.09 C
ATOM 770 OG1ATHR D 2 2.091 25.796 -3.914 0.50 25.65 O
ATOM 771 CG2ATHR D 2 0.770 24.383 -5.177 0.50 27.29 C
ATOM 772 N ACYS D 3 0.571 28.109 -5.182 0.50 23.90 N
ATOM 773 N BCYS D 3 1.992 26.731 -14.014 0.50 38.73 N
ATOM 774 CA ACYS D 3 0.515 29.106 -6.253 0.50 22.09 C
ATOM 775 CA BCYS D 3 0.786 26.599 -13.207 0.50 37.22 C
ATOM 776 C ACYS D 3 1.856 29.350 -6.969 0.50 20.88 C
ATOM 777 C BCYS D 3 0.669 27.739 -12.194 0.50 36.33 C
ATOM 778 O ACYS D 3 2.918 29.251 -6.369 0.50 19.72 O
ATOM 779 O BCYS D 3 -0.420 28.293 -11.993 0.50 36.49 O
ATOM 780 CB ACYS D 3 -0.115 30.410 -5.741 0.50 22.84 C
ATOM 781 CB BCYS D 3 0.748 25.248 -12.493 0.50 38.17 C
ATOM 782 SG ACYS D 3 -1.935 30.355 -5.555 0.50 25.43 S
ANISOU 782 SG ACYS D 3 3152 3115 3395 -34 140 -62 S
ATOM 783 SG BCYS D 3 2.316 24.695 -11.787 0.50 40.77 S
ANISOU 783 SG BCYS D 3 5200 5177 5113 -90 49 -83 S
ATOM 784 N ATYR D 4 1.793 29.674 -8.263 0.50 19.20 N
ATOM 785 N BTYR D 4 1.786 28.100 -11.565 0.50 33.88 N
ATOM 786 CA ATYR D 4 3.001 29.817 -9.075 0.50 18.97 C
ATOM 787 CA BTYR D 4 1.744 29.155 -10.566 0.50 30.68 C
ATOM 788 C ATYR D 4 2.930 31.091 -9.855 0.50 16.89 C
ATOM 789 C BTYR D 4 1.992 30.521 -11.187 0.50 26.94 C
ATOM 790 O ATYR D 4 1.868 31.452 -10.353 0.50 17.13 O
ATOM 791 O BTYR D 4 1.157 30.997 -11.944 0.50 26.65 O
ATOM 792 CB ATYR D 4 3.161 28.640 -10.042 0.50 19.61 C
ATOM 793 CB BTYR D 4 2.684 28.886 -9.389 0.50 33.00 C
ATOM 794 CG ATYR D 4 3.120 27.357 -9.278 0.50 21.47 C
ATOM 795 CG BTYR D 4 1.954 28.866 -8.055 0.50 34.15 C
ATOM 796 CD1ATYR D 4 1.911 26.837 -8.833 0.50 22.24 C
ATOM 797 CD1BTYR D 4 0.565 28.958 -7.999 0.50 34.72 C
ATOM 798 CD2ATYR D 4 4.293 26.720 -8.913 0.50 22.30 C
ATOM 799 CD2BTYR D 4 2.649 28.762 -6.853 0.50 34.18 C
ATOM 800 CE1ATYR D 4 1.883 25.659 -8.092 0.50 23.10 C
ATOM 801 CE1BTYR D 4 -0.108 28.944 -6.788 0.50 34.95 C
ATOM 802 CE2ATYR D 4 4.280 25.564 -8.177 0.50 22.63 C
ATOM 803 CE2BTYR D 4 1.981 28.739 -5.640 0.50 34.25 C
ATOM 804 CZ ATYR D 4 3.076 25.034 -7.769 0.50 23.30 C
ATOM 805 CZ BTYR D 4 0.606 28.840 -5.612 0.50 34.80 C
ATOM 806 OH ATYR D 4 3.070 23.873 -7.023 0.50 24.59 O
ATOM 807 OH BTYR D 4 -0.064 28.814 -4.401 0.50 36.00 O
ATOM 808 N ACYS D 5 4.061 31.775 -9.917 0.50 15.69 N
ATOM 809 N BCYS D 5 3.117 31.153 -10.869 0.50 22.68 N
ATOM 810 CA ACYS D 5 4.156 33.057 -10.616 0.50 14.78 C
ATOM 811 CA BCYS D 5 3.367 32.514 -11.364 0.50 21.08 C
ATOM 812 C ACYS D 5 4.935 32.876 -11.923 0.50 15.47 C
ATOM 813 C BCYS D 5 4.141 32.480 -12.668 0.50 20.64 C
ATOM 814 O ACYS D 5 6.147 32.656 -11.924 0.50 16.95 O
ATOM 815 O BCYS D 5 5.349 32.274 -12.690 0.50 20.28 O
ATOM 816 CB ACYS D 5 4.791 34.099 -9.691 0.50 15.00 C
ATOM 817 CB BCYS D 5 4.103 33.360 -10.330 0.50 19.35 C
ATOM 818 SG ACYS D 5 3.925 34.246 -8.086 0.50 15.27 S
ANISOU 818 SG ACYS D 5 2180 1829 1792 -16 85 129 S
ATOM 819 SG BCYS D 5 3.175 33.610 -8.801 0.50 19.10 S
ANISOU 819 SG BCYS D 5 2523 2166 2566 69 -32 104 S
ATOM 820 N AARG D 6 4.216 32.940 -13.039 0.50 15.85 N
ATOM 821 N BARG D 6 3.428 32.681 -13.763 0.50 21.98 N
ATOM 822 CA AARG D 6 4.788 32.612 -14.346 0.50 18.18 C
ATOM 823 CA BARG D 6 4.018 32.449 -15.064 0.50 22.80 C
ATOM 824 C AARG D 6 4.856 33.800 -15.303 0.50 19.40 C
ATOM 825 C BARG D 6 4.371 33.744 -15.773 0.50 23.84 C
ATOM 826 O AARG D 6 4.008 34.686 -15.289 0.50 17.26 O
ATOM 827 O BARG D 6 3.573 34.673 -15.820 0.50 21.00 O
ATOM 828 CB AARG D 6 3.984 31.483 -14.998 0.50 18.35 C
ATOM 829 CB BARG D 6 3.081 31.616 -15.933 0.50 24.07 C
ATOM 830 CG AARG D 6 3.878 30.216 -14.155 0.50 19.89 C
ATOM 831 CG BARG D 6 2.804 30.196 -15.413 0.50 26.00 C
ATOM 832 CD AARG D 6 3.124 29.096 -14.836 0.50 21.67 C
ATOM 833 CD BARG D 6 3.945 29.221 -15.602 0.50 28.19 C
ATOM 834 NE AARG D 6 3.248 27.792 -14.169 0.50 22.80 N
ATOM 835 NE BARG D 6 3.491 27.851 -15.408 0.50 30.58 N
ATOM 836 CZ AARG D 6 3.870 27.547 -13.011 0.50 25.32 C
ATOM 837 CZ BARG D 6 4.096 26.957 -14.633 0.50 31.29 C
ATOM 838 NH1AARG D 6 4.440 28.526 -12.306 0.50 27.13 N
ATOM 839 NH1BARG D 6 3.575 25.742 -14.520 0.50 31.50 N
ATOM 840 NH2AARG D 6 3.897 26.298 -12.532 0.50 25.43 N
ATOM 841 NH2BARG D 6 5.206 27.270 -13.969 0.50 30.65 N
ATOM 842 N ATHR D 7 5.858 33.790 -16.175 0.50 21.27 N
ATOM 843 N BTHR D 7 5.590 33.798 -16.302 0.50 25.10 N
ATOM 844 CA ATHR D 7 5.943 34.789 -17.245 0.50 23.65 C
ATOM 845 CA BTHR D 7 5.953 34.800 -17.295 0.50 25.99 C
ATOM 846 C ATHR D 7 5.059 34.482 -18.443 0.50 25.90 C
ATOM 847 C BTHR D 7 5.111 34.504 -18.507 0.50 27.20 C
ATOM 848 O ATHR D 7 4.374 35.363 -18.960 0.50 26.66 O
ATOM 849 O BTHR D 7 4.510 35.402 -19.094 0.50 27.83 O
ATOM 850 CB ATHR D 7 7.402 34.942 -17.661 0.50 23.73 C
ATOM 851 CB BTHR D 7 7.451 34.672 -17.637 0.50 26.07 C
ATOM 852 OG1ATHR D 7 8.076 35.637 -16.615 0.50 23.63 O
ATOM 853 OG1BTHR D 7 8.219 35.157 -16.534 0.50 25.73 O
ATOM 854 CG2ATHR D 7 7.548 35.851 -18.888 0.50 24.21 C
ATOM 855 CG2BTHR D 7 7.841 35.581 -18.805 0.50 26.14 C
ATOM 856 N GLY D 8 5.077 33.225 -18.877 1.00 27.47 N
ATOM 857 CA GLY D 8 4.204 32.746 -19.924 1.00 30.77 C
ATOM 858 C GLY D 8 2.881 32.253 -19.331 1.00 32.72 C
ATOM 859 O GLY D 8 2.437 32.720 -18.278 1.00 32.51 O
ATOM 860 N ARG D 9 2.237 31.308 -20.002 1.00 33.73 N
ATOM 861 CA ARG D 9 0.866 30.922 -19.644 1.00 32.09 C
ATOM 862 C ARG D 9 0.856 29.835 -18.574 1.00 33.13 C
ATOM 863 O ARG D 9 1.918 29.288 -18.236 1.00 32.23 O
ATOM 864 CB ARG D 9 0.080 30.524 -20.907 1.00 36.25 C
ATOM 865 CG ARG D 9 -0.798 31.661 -21.534 1.00 37.74 C
ATOM 866 CD ARG D 9 -0.052 32.805 -22.198 1.00 39.53 C
ATOM 867 NE ARG D 9 -0.515 33.053 -23.575 1.00 41.04 N
ATOM 868 CZ ARG D 9 -0.457 34.228 -24.213 1.00 42.08 C
ATOM 869 NH1 ARG D 9 0.047 35.305 -23.617 1.00 42.68 N
ATOM 870 NH2 ARG D 9 -0.896 34.329 -25.469 1.00 40.79 N
ATOM 871 N LEU D 16 -5.666 30.113 -14.233 1.00 27.72 N
ATOM 872 CA LEU D 16 -5.314 31.572 -14.156 1.00 31.48 C
ATOM 873 C LEU D 16 -6.184 32.222 -13.106 1.00 31.22 C
ATOM 874 O LEU D 16 -7.386 32.394 -13.315 1.00 33.10 O
ATOM 875 CB LEU D 16 -5.582 32.307 -15.463 1.00 32.00 C
ATOM 876 CG LEU D 16 -5.352 33.817 -15.278 1.00 33.70 C
ATOM 877 CD1 LEU D 16 -3.855 34.147 -15.220 1.00 34.12 C
ATOM 878 CD2 LEU D 16 -6.040 34.614 -16.351 1.00 33.72 C
ATOM 879 N SER D 17 -5.578 32.568 -11.990 1.00 29.38 N
ATOM 880 CA SER D 17 -6.329 33.046 -10.847 1.00 27.58 C
ATOM 881 C SER D 17 -6.206 34.554 -10.695 1.00 24.61 C
ATOM 882 O SER D 17 -6.968 35.151 -9.960 1.00 24.41 O
ATOM 883 CB SER D 17 -5.825 32.367 -9.574 1.00 29.83 C
ATOM 884 OG SER D 17 -5.830 30.950 -9.726 1.00 34.39 O
ATOM 885 N GLY D 18 -5.273 35.167 -11.409 1.00 20.95 N
ATOM 886 CA GLY D 18 -4.960 36.576 -11.200 1.00 18.37 C
ATOM 887 C GLY D 18 -3.540 36.976 -11.580 1.00 16.53 C
ATOM 888 O GLY D 18 -2.977 36.541 -12.595 1.00 18.05 O
ATOM 889 N VAL D 19 -2.944 37.832 -10.753 1.00 10.75 N
ATOM 890 CA VAL D 19 -1.614 38.385 -11.004 1.00 9.09 C
ATOM 891 C VAL D 19 -0.718 38.198 -9.775 1.00 7.74 C
ATOM 892 O VAL D 19 -1.168 38.312 -8.659 1.00 7.94 O
ATOM 893 CB VAL D 19 -1.723 39.896 -11.348 1.00 9.38 C
ATOM 894 CG1 VAL D 19 -0.330 40.603 -11.376 1.00 9.92 C
ATOM 895 CG2 VAL D 19 -2.444 40.039 -12.683 1.00 9.98 C
ATOM 896 N CYS D 20 0.553 37.902 -10.002 1.00 7.45 N
ATOM 897 CA CYS D 20 1.532 37.792 -8.928 1.00 8.35 C
ATOM 898 C CYS D 20 2.543 38.925 -9.079 1.00 8.80 C
ATOM 899 O CYS D 20 3.014 39.170 -10.194 1.00 9.84 O
ATOM 900 CB CYS D 20 2.357 36.544 -9.156 1.00 9.03 C
ATOM 901 SG ACYS D 20 1.642 34.914 -9.238 0.50 10.01 S
ANISOU 901 SG ACYS D 20 965 1224 1614 0 4 -4 S
ATOM 902 SG BCYS D 20 3.597 36.274 -7.948 0.50 8.61 S
ANISOU 902 SG BCYS D 20 1271 907 1090 63 -80 33 S
ATOM 903 N GLU D 21 2.917 39.585 -7.987 1.00 8.33 N
ATOM 904 CA GLU D 21 3.971 40.586 -8.017 1.00 7.25 C
ATOM 905 C GLU D 21 5.081 40.140 -7.091 1.00 7.25 C
ATOM 906 O GLU D 21 4.859 39.851 -5.904 1.00 6.50 O
ATOM 907 CB GLU D 21 3.421 41.950 -7.554 1.00 6.18 C
ATOM 908 CG GLU D 21 4.537 42.997 -7.399 1.00 5.68 C
ATOM 909 CD GLU D 21 4.019 44.338 -6.880 1.00 9.34 C
ATOM 910 OE1 GLU D 21 2.797 44.449 -6.684 1.00 10.76 O
ATOM 911 OE2 GLU D 21 4.852 45.257 -6.644 1.00 8.95 O
ATOM 912 N ILE D 22 6.279 40.019 -7.639 1.00 7.70 N
ATOM 913 CA ILE D 22 7.454 39.668 -6.847 1.00 7.90 C
ATOM 914 C ILE D 22 8.615 40.584 -7.219 1.00 8.91 C
ATOM 915 O ILE D 22 8.996 40.667 -8.393 1.00 8.62 O
ATOM 916 CB ILE D 22 7.888 38.194 -7.152 1.00 7.58 C
ATOM 917 CG1 ILE D 22 6.741 37.203 -6.862 1.00 9.62 C
ATOM 918 CG2 ILE D 22 9.157 37.826 -6.326 1.00 8.65 C
ATOM 919 CD1 ILE D 22 7.006 35.754 -7.388 1.00 9.71 C
ATOM 920 N SER D 23 9.172 41.276 -6.236 1.00 9.03 N
ATOM 921 CA SER D 23 10.365 42.092 -6.447 1.00 10.27 C
ATOM 922 C SER D 23 10.302 42.982 -7.691 1.00 9.84 C
ATOM 923 O SER D 23 11.243 43.011 -8.505 1.00 10.66 O
ATOM 924 CB SER D 23 11.633 41.231 -6.467 1.00 13.15 C
ATOM 925 OG SER D 23 11.749 40.496 -5.256 1.00 15.96 O
ATOM 926 N GLY D 24 9.207 43.718 -7.834 1.00 9.74 N
ATOM 927 CA GLY D 24 9.111 44.774 -8.830 1.00 8.83 C
ATOM 928 C GLY D 24 8.771 44.277 -10.218 1.00 9.03 C
ATOM 929 O GLY D 24 8.852 45.028 -11.202 1.00 9.43 O
ATOM 930 N ARG D 25 8.390 43.015 -10.300 1.00 8.55 N
ATOM 931 CA ARG D 25 7.969 42.419 -11.552 1.00 8.64 C
ATOM 932 C ARG D 25 6.607 41.781 -11.403 1.00 9.20 C
ATOM 933 O ARG D 25 6.227 41.341 -10.315 1.00 8.79 O
ATOM 934 CB ARG D 25 8.974 41.328 -11.995 1.00 11.26 C
ATOM 935 CG ARG D 25 10.329 41.901 -12.382 1.00 15.34 C
ATOM 936 CD ARG D 25 11.322 40.877 -12.938 1.00 19.29 C
ATOM 937 NE ARG D 25 10.705 40.063 -13.982 1.00 22.94 N
ATOM 938 CZ ARG D 25 11.308 39.059 -14.600 1.00 24.82 C
ATOM 939 NH1 ARG D 25 12.567 38.760 -14.298 1.00 26.15 N
ATOM 940 NH2 ARG D 25 10.656 38.355 -15.520 1.00 24.78 N
ATOM 941 N LEU D 26 5.896 41.689 -12.519 1.00 7.24 N
ATOM 942 CA LEU D 26 4.542 41.115 -12.553 1.00 7.49 C
ATOM 943 C LEU D 26 4.476 39.841 -13.376 1.00 7.10 C
ATOM 944 O LEU D 26 5.158 39.718 -14.419 1.00 10.14 O
ATOM 945 CB LEU D 26 3.554 42.108 -13.170 1.00 6.69 C
ATOM 946 CG LEU D 26 3.334 43.356 -12.340 1.00 6.67 C
ATOM 947 CD1 LEU D 26 2.605 44.425 -13.172 1.00 7.93 C
ATOM 948 CD2 LEU D 26 2.546 43.020 -11.077 1.00 9.71 C
ATOM 949 N TYR D 27 3.683 38.891 -12.880 1.00 6.23 N
ATOM 950 CA TYR D 27 3.561 37.549 -13.451 1.00 8.55 C
ATOM 951 C TYR D 27 2.084 37.139 -13.480 1.00 9.13 C
ATOM 952 O TYR D 27 1.251 37.716 -12.755 1.00 9.28 O
ATOM 953 CB TYR D 27 4.337 36.544 -12.579 1.00 8.41 C
ATOM 954 CG TYR D 27 5.799 36.875 -12.425 1.00 8.09 C
ATOM 955 CD1 TYR D 27 6.240 37.581 -11.329 1.00 8.17 C
ATOM 956 CD2 TYR D 27 6.724 36.541 -13.418 1.00 8.72 C
ATOM 957 CE1 TYR D 27 7.592 37.900 -11.186 1.00 9.00 C
ATOM 958 CE2 TYR D 27 8.065 36.844 -13.289 1.00 8.73 C
ATOM 959 CZ TYR D 27 8.493 37.515 -12.173 1.00 7.96 C
ATOM 960 OH TYR D 27 9.800 37.840 -12.045 1.00 8.62 O
ATOM 961 N ARG D 28 1.739 36.191 -14.336 1.00 10.11 N
ATOM 962 CA ARG D 28 0.419 35.579 -14.306 1.00 12.13 C
ATOM 963 C ARG D 28 0.385 34.656 -13.112 1.00 15.34 C
ATOM 964 O ARG D 28 1.353 33.971 -12.831 1.00 15.92 O
ATOM 965 CB ARG D 28 0.165 34.753 -15.572 1.00 14.22 C
ATOM 966 CG ARG D 28 -0.029 35.572 -16.821 1.00 17.69 C
ATOM 967 CD ARG D 28 -0.342 34.684 -18.043 1.00 21.47 C
ATOM 968 NE ARG D 28 -0.929 35.436 -19.147 1.00 25.42 N
ATOM 969 CZ ARG D 28 -2.164 35.234 -19.590 1.00 27.51 C
ATOM 970 NH1 ARG D 28 -2.924 34.315 -19.010 1.00 28.32 N
ATOM 971 NH2 ARG D 28 -2.645 35.945 -20.603 1.00 28.53 N
ATOM 972 N LEU D 29 -0.722 34.651 -12.393 1.00 18.77 N
ATOM 973 CA LEU D 29 -0.851 33.783 -11.244 1.00 21.68 C
ATOM 974 C LEU D 29 -1.612 32.574 -11.682 1.00 22.83 C
ATOM 975 O LEU D 29 -2.790 32.663 -12.118 1.00 23.24 O
ATOM 976 CB LEU D 29 -1.613 34.480 -10.102 1.00 22.53 C
ATOM 977 CG LEU D 29 -1.803 33.596 -8.857 1.00 26.01 C
ATOM 978 CD1 LEU D 29 -0.529 33.523 -8.062 1.00 26.19 C
ATOM 979 CD2 LEU D 29 -2.928 34.154 -7.979 1.00 26.74 C
ATOM 980 N ACYS D 30 -0.937 31.438 -11.732 0.50 24.86 N
ATOM 981 N BCYS D 30 -0.970 31.436 -11.394 0.50 24.33 N
ATOM 982 CA ACYS D 30 -1.598 30.204 -12.132 0.50 24.71 C
ATOM 983 CA BCYS D 30 -1.375 30.122 -11.890 0.50 24.45 C
ATOM 984 C ACYS D 30 -1.486 29.280 -10.863 0.50 25.21 C
ATOM 985 C BCYS D 30 -1.790 29.104 -10.806 0.50 26.66 C
ATOM 986 O ACYS D 30 -0.369 28.962 -10.403 0.50 25.45 O
ATOM 987 O BCYS D 30 -2.625 28.234 -11.067 0.50 28.95 O
ATOM 988 CB ACYS D 30 -1.000 29.641 -13.480 0.50 24.92 C
ATOM 989 CB BCYS D 30 -0.279 29.558 -12.801 0.50 22.25 C
ATOM 990 SG ACYS D 30 -1.550 30.307 -15.156 0.50 21.49 S
ANISOU 990 SG ACYS D 30 2713 2777 2673 543 226 -650 S
ATOM 991 SG BCYS D 30 -0.105 30.545 -14.313 0.50 18.13 S
ANISOU 991 SG BCYS D 30 2241 2290 2357 31 11 -295 S
ATOM 992 N ACYS D 31 -2.631 28.950 -10.234 0.50 24.06 N
ATOM 993 N BCYS D 31 -1.232 29.196 -9.599 0.50 26.90 N
ATOM 994 CA ACYS D 31 -2.650 28.127 -9.002 0.50 25.23 C
ATOM 995 CA BCYS D 31 -1.674 28.289 -8.526 0.50 27.68 C
ATOM 996 C ACYS D 31 -3.294 26.755 -9.167 0.50 25.75 C
ATOM 997 C BCYS D 31 -1.754 26.823 -8.985 0.50 28.83 C
ATOM 998 O ACYS D 31 -4.039 26.510 -10.111 0.50 27.43 O
ATOM 999 O BCYS D 31 -2.398 26.492 -10.002 0.50 32.22 O
ATOM 1000 CB ACYS D 31 -3.364 28.820 -7.840 0.50 22.83 C
ATOM 1001 CB BCYS D 31 -3.056 28.709 -7.998 0.50 25.65 C
ATOM 1002 SG ACYS D 31 -3.010 30.569 -7.543 0.50 24.23 S
ANISOU 1002 SG ACYS D 31 3500 2577 3130 -81 74 132 S
ATOM 1003 SG BCYS D 31 -4.174 29.446 -9.241 0.50 27.58 S
ANISOU 1003 SG BCYS D 31 3568 3303 3605 -83 122 -151 S
TER 1004 CYS D 31
HETATM 1005 S SO4 A 102 -5.160 30.812 37.638 1.00 16.34 S
ANISOU 1005 S SO4 A 102 2134 2080 1992 28 166 -25 S
HETATM 1006 O1 SO4 A 102 -5.821 29.661 37.018 1.00 17.29 O
HETATM 1007 O2 SO4 A 102 -4.905 31.818 36.620 1.00 16.81 O
HETATM 1008 O3 SO4 A 102 -6.067 31.440 38.602 1.00 17.68 O
HETATM 1009 O4 SO4 A 102 -3.912 30.440 38.305 1.00 19.52 O
HETATM 1010 C1 GOL A 202 5.432 20.001 27.934 1.00 57.09 C
HETATM 1011 O1 GOL A 202 4.622 19.102 27.201 1.00 57.82 O
HETATM 1012 C2 GOL A 202 5.534 21.307 27.164 1.00 56.34 C
HETATM 1013 O2 GOL A 202 4.395 21.417 26.346 1.00 54.98 O
HETATM 1014 C3 GOL A 202 6.804 21.260 26.318 1.00 57.05 C
HETATM 1015 O3 GOL A 202 6.876 22.354 25.419 1.00 57.98 O
HETATM 1016 S SO4 C 104 -12.227 19.045 2.486 1.00 40.98 S
ANISOU 1016 S SO4 C 104 5304 5168 5096 -53 -36 -50 S
HETATM 1017 O1 SO4 C 104 -12.730 18.592 1.194 1.00 41.57 O
HETATM 1018 O2 SO4 C 104 -10.852 18.603 2.596 1.00 39.11 O
HETATM 1019 O3 SO4 C 104 -12.233 20.512 2.455 1.00 41.37 O
HETATM 1020 O4 SO4 C 104 -13.118 18.572 3.565 1.00 38.68 O
HETATM 1021 S SO4 C 105 -1.715 15.160 5.586 1.00 44.93 S
ANISOU 1021 S SO4 C 105 5711 5640 5720 93 52 -91 S
HETATM 1022 O1 SO4 C 105 -2.583 15.663 4.522 1.00 43.90 O
HETATM 1023 O2 SO4 C 105 -0.771 14.180 5.038 1.00 45.22 O
HETATM 1024 O3 SO4 C 105 -0.896 16.236 6.160 1.00 43.35 O
HETATM 1025 O4 SO4 C 105 -2.536 14.514 6.605 1.00 43.57 O
HETATM 1026 C1 GOL C 201 -1.095 25.719 3.482 1.00 35.20 C
HETATM 1027 O1 GOL C 201 -0.278 26.162 4.534 1.00 30.64 O
HETATM 1028 C2 GOL C 201 -2.270 25.018 4.119 1.00 37.36 C
HETATM 1029 O2 GOL C 201 -3.165 24.575 3.118 1.00 39.91 O
HETATM 1030 C3 GOL C 201 -2.916 26.080 4.991 1.00 37.36 C
HETATM 1031 O3 GOL C 201 -3.034 27.249 4.212 1.00 37.46 O
HETATM 1032 C1 GOL C 203 -2.431 16.889 14.688 1.00 38.11 C
HETATM 1033 O1 GOL C 203 -2.708 16.543 13.345 1.00 34.51 O
HETATM 1034 C2 GOL C 203 -1.022 17.455 14.770 1.00 39.31 C
HETATM 1035 O2 GOL C 203 -0.130 16.609 14.092 1.00 40.54 O
HETATM 1036 C3 GOL C 203 -0.558 17.556 16.214 1.00 40.48 C
HETATM 1037 O3 GOL C 203 0.301 16.481 16.512 1.00 42.87 O
HETATM 1038 C1 GOL C 204 2.722 17.481 11.988 1.00 56.88 C
HETATM 1039 O1 GOL C 204 3.432 18.513 12.649 1.00 57.24 O
HETATM 1040 C2 GOL C 204 1.809 18.052 10.906 1.00 56.38 C
HETATM 1041 O2 GOL C 204 0.470 17.972 11.334 1.00 55.91 O
HETATM 1042 C3 GOL C 204 1.947 17.232 9.631 1.00 56.32 C
HETATM 1043 O3 GOL C 204 0.719 17.244 8.933 1.00 56.06 O
HETATM 1044 S SO4 B 101 -1.955 41.863 16.368 1.00 17.18 S
ANISOU 1044 S SO4 B 101 2507 1958 2062 61 169 -156 S
HETATM 1045 O1 SO4 B 101 -3.016 41.919 17.379 1.00 19.25 O
HETATM 1046 O2 SO4 B 101 -0.702 42.171 17.010 1.00 19.27 O
HETATM 1047 O3 SO4 B 101 -1.958 40.520 15.774 1.00 16.98 O
HETATM 1048 O4 SO4 B 101 -2.303 42.839 15.326 1.00 16.54 O
HETATM 1049 S SO4 B 106 11.771 25.329 6.982 1.00 88.42 S
ANISOU 1049 S SO4 B 106 11198 11192 11204 7 15 0 S
HETATM 1050 O1 SO4 B 106 10.342 25.107 7.181 1.00 88.53 O
HETATM 1051 O2 SO4 B 106 11.975 26.225 5.847 1.00 88.52 O
HETATM 1052 O3 SO4 B 106 12.355 25.930 8.180 1.00 88.20 O
HETATM 1053 O4 SO4 B 106 12.413 24.047 6.709 1.00 88.61 O
HETATM 1054 CL CL B 151 -3.230 36.810 10.612 1.00 29.53 CL
ANISOU 1054 CL CL B 151 4695 3011 3513 -429 92 405 CL
HETATM 1055 S SO4 D 103 7.263 30.609 -16.722 1.00 38.62 S
ANISOU 1055 S SO4 D 103 4849 4860 4964 134 134 -23 S
HETATM 1056 O1 SO4 D 103 6.685 29.604 -15.836 1.00 39.96 O
HETATM 1057 O2 SO4 D 103 7.679 31.755 -15.923 1.00 38.93 O
HETATM 1058 O3 SO4 D 103 8.509 30.075 -17.314 1.00 40.14 O
HETATM 1059 O4 SO4 D 103 6.352 30.953 -17.800 1.00 37.30 O
HETATM 1060 O HOH A 501 -6.816 14.352 16.630 1.00 30.81 O
HETATM 1061 O HOH A 502 -6.899 14.838 23.949 1.00 33.76 O
HETATM 1062 O HOH A 503 -12.860 21.750 22.914 1.00 36.72 O
HETATM 1063 O HOH A 504 -7.688 30.029 28.468 1.00 30.21 O
HETATM 1064 O HOH A 507 -3.002 23.342 30.958 1.00 13.29 O
HETATM 1065 O HOH A 511 -6.787 17.985 33.282 1.00 20.45 O
HETATM 1066 O HOH A 512 -3.534 14.357 37.315 1.00 36.82 O
HETATM 1067 O HOH A 513 -4.094 16.107 36.944 1.00 19.25 O
HETATM 1068 O HOH A 516 1.866 15.882 31.888 1.00 27.54 O
HETATM 1069 O HOH A 517 1.512 16.904 29.442 1.00 25.02 O
HETATM 1070 O HOH A 518 -8.427 15.169 27.702 1.00 20.65 O
HETATM 1071 O HOH A 521 3.787 24.439 17.750 1.00 34.24 O
HETATM 1072 O HOH A 522 -8.117 31.561 9.733 1.00 28.21 O
HETATM 1073 O HOH A 524 -14.868 30.246 16.906 1.00 29.54 O
HETATM 1074 O HOH A 525 -7.677 27.954 24.763 1.00 33.54 O
HETATM 1075 O HOH A 527 -10.004 33.153 22.520 1.00 32.91 O
HETATM 1076 O HOH A 535 -5.638 33.775 39.943 1.00 40.76 O
HETATM 1077 O AHOH A 538 3.550 25.206 24.846 0.50 26.69 O
HETATM 1078 O BHOH A 538 4.330 23.334 24.347 0.50 20.16 O
HETATM 1079 O HOH A 546 -7.736 31.794 6.933 1.00 36.19 O
HETATM 1080 O HOH A 555 -15.390 23.840 23.840 1.00 45.26 O
HETATM 1081 O HOH A 556 -13.474 24.430 21.932 1.00 41.17 O
HETATM 1082 O HOH A 558 -5.096 34.788 11.283 1.00 50.19 O
HETATM 1083 O HOH A 559 -8.580 32.801 27.591 1.00 44.03 O
HETATM 1084 O HOH A 560 -10.439 30.748 22.760 1.00 41.34 O
HETATM 1085 O HOH A 561 0.628 14.589 26.060 1.00 39.15 O
HETATM 1086 O HOH A 562 -10.529 32.119 11.435 1.00 40.91 O
HETATM 1087 O HOH A 589 -10.193 30.248 10.115 1.00 40.10 O
HETATM 1088 O HOH A 602 -2.062 25.947 31.051 1.00 35.48 O
HETATM 1089 O HOH A 607 0.883 13.297 32.309 1.00 43.41 O
HETATM 1090 O HOH A 616 -9.642 12.478 25.195 1.00 75.78 O
HETATM 1091 O HOH A 617 -10.378 31.377 25.387 1.00 37.87 O
HETATM 1092 O HOH A 618 0.154 12.252 29.171 1.00 43.15 O
HETATM 1093 O HOH A 619 -0.990 9.919 30.089 1.00 41.44 O
HETATM 1094 O AHOH A 620 2.840 26.119 20.348 0.50 29.22 O
HETATM 1095 O BHOH A 620 2.077 27.803 21.906 0.50 23.14 O
HETATM 1096 O HOH A 621 -13.268 27.159 29.174 1.00 54.70 O
HETATM 1097 O HOH A 622 -1.502 14.477 34.381 1.00 32.97 O
HETATM 1098 O HOH A 623 1.097 15.042 23.777 1.00 43.08 O
HETATM 1099 O HOH A 624 -5.850 8.431 27.322 1.00 46.07 O
HETATM 1100 O HOH A 632 -8.207 8.473 32.519 1.00 45.97 O
HETATM 1101 O HOH A 633 -4.787 11.776 27.602 1.00 51.66 O
HETATM 1102 O HOH A 634 -3.984 11.841 36.745 1.00 48.63 O
HETATM 1103 O HOH A 637 2.941 15.176 27.612 1.00 41.25 O
HETATM 1104 O HOH A 638 3.673 20.438 18.408 1.00 35.54 O
HETATM 1105 O HOH A 639 4.568 22.501 18.522 1.00 49.11 O
HETATM 1106 O HOH A 664 -11.010 9.772 23.563 1.00 49.30 O
HETATM 1107 O HOH C 506 2.202 32.782 14.198 1.00 15.95 O
HETATM 1108 O HOH C 508 3.432 30.422 11.893 1.00 19.46 O
HETATM 1109 O HOH C 520 4.366 28.396 15.256 1.00 18.36 O
HETATM 1110 O HOH C 523 -12.831 28.961 10.466 1.00 27.39 O
HETATM 1111 O HOH C 526 -15.462 24.052 13.962 1.00 44.19 O
HETATM 1112 O HOH C 529 -14.921 20.192 4.473 1.00 31.20 O
HETATM 1113 O HOH C 533 -13.950 9.665 1.578 1.00 36.85 O
HETATM 1114 O HOH C 540 -5.221 28.350 5.274 1.00 34.64 O
HETATM 1115 O HOH C 541 -7.729 26.319 6.049 1.00 35.00 O
HETATM 1116 O HOH C 542 -10.073 9.538 4.484 1.00 34.33 O
HETATM 1117 O HOH C 543 -12.155 9.967 8.522 1.00 34.19 O
HETATM 1118 O HOH C 544 -12.648 6.272 4.316 1.00 40.26 O
HETATM 1119 O HOH C 547 5.054 21.934 11.629 1.00 19.59 O
HETATM 1120 O HOH C 548 2.817 24.420 5.757 1.00 29.96 O
HETATM 1121 O HOH C 550 -10.222 28.948 0.302 1.00 56.91 O
HETATM 1122 O HOH C 551 -9.785 25.284 0.873 1.00 54.29 O
HETATM 1123 O HOH C 552 -7.162 24.137 -0.017 1.00 58.46 O
HETATM 1124 O HOH C 553 -18.626 17.430 16.143 1.00 46.42 O
HETATM 1125 O HOH C 564 2.165 22.427 4.361 1.00 52.18 O
HETATM 1126 O HOH C 572 9.922 22.030 7.082 1.00 90.29 O
HETATM 1127 O HOH C 573 6.102 27.450 7.210 1.00 32.12 O
HETATM 1128 O HOH C 580 -2.439 14.428 11.488 1.00 45.97 O
HETATM 1129 O HOH C 582 -4.775 15.450 -0.594 1.00 49.70 O
HETATM 1130 O HOH C 583 -18.768 11.052 7.118 1.00 33.41 O
HETATM 1131 O HOH C 585 -17.050 17.007 10.283 1.00 39.33 O
HETATM 1132 O HOH C 590 -18.492 15.073 8.813 1.00 40.15 O
HETATM 1133 O HOH C 591 -15.417 15.251 18.103 1.00 50.08 O
HETATM 1134 O HOH C 594 -13.990 11.126 17.281 1.00 52.45 O
HETATM 1135 O HOH C 596 -14.006 13.363 20.545 1.00 41.73 O
HETATM 1136 O HOH C 597 -17.830 18.407 5.516 1.00 41.37 O
HETATM 1137 O HOH C 613 -10.626 11.178 10.846 1.00 42.65 O
HETATM 1138 O HOH C 614 -7.948 26.109 3.837 1.00 49.77 O
HETATM 1139 O HOH C 627 -3.587 25.120 0.767 1.00 51.65 O
HETATM 1140 O HOH C 628 -9.778 27.520 5.993 1.00 62.86 O
HETATM 1141 O HOH C 642 -2.756 11.814 12.314 1.00 64.92 O
HETATM 1142 O HOH C 643 -12.123 7.601 10.345 1.00 45.40 O
HETATM 1143 O HOH C 651 -8.083 11.607 2.495 1.00 66.86 O
HETATM 1144 O HOH C 661 -4.092 14.631 15.394 1.00 59.85 O
HETATM 1145 O HOH C 662 -5.157 10.493 10.624 1.00 53.75 O
HETATM 1146 O HOH C 663 -8.398 9.759 11.887 1.00 54.20 O
HETATM 1147 O HOH C 665 -13.426 22.459 17.384 1.00 51.56 O
HETATM 1148 O HOH C 666 -3.559 27.692 1.128 1.00 46.82 O
HETATM 1149 O HOH C 668 -5.911 25.131 1.790 1.00 52.21 O
HETATM 1150 O HOH C 669 -7.099 9.992 16.867 1.00 53.75 O
HETATM 1151 O HOH B 505 -5.372 41.894 -11.235 1.00 27.98 O
HETATM 1152 O HOH B 510 3.780 36.807 9.570 1.00 13.78 O
HETATM 1153 O HOH B 515 10.820 33.905 7.827 1.00 23.18 O
HETATM 1154 O HOH B 519 6.698 30.035 15.326 1.00 16.56 O
HETATM 1155 O HOH B 528 9.693 24.523 -0.013 1.00 29.79 O
HETATM 1156 O HOH B 530 4.970 27.585 -5.192 1.00 24.58 O
HETATM 1157 O HOH B 531 7.332 28.173 -6.518 1.00 32.05 O
HETATM 1158 O HOH B 532 4.845 27.560 2.352 1.00 25.08 O
HETATM 1159 O HOH B 534 3.460 26.942 6.310 1.00 16.94 O
HETATM 1160 O HOH B 539 9.839 30.205 12.788 1.00 25.20 O
HETATM 1161 O HOH B 563 5.282 24.928 2.949 1.00 35.63 O
HETATM 1162 O HOH B 565 3.144 23.162 2.047 1.00 48.64 O
HETATM 1163 O HOH B 566 -2.816 38.585 3.479 1.00 26.07 O
HETATM 1164 O HOH B 567 -5.263 39.318 2.296 1.00 29.40 O
HETATM 1165 O HOH B 568 -4.044 40.008 6.960 1.00 22.71 O
HETATM 1166 O HOH B 569 -6.353 41.708 6.353 1.00 32.75 O
HETATM 1167 O HOH B 570 12.371 30.350 10.481 1.00 43.09 O
HETATM 1168 O HOH B 571 11.347 31.261 4.374 1.00 36.67 O
HETATM 1169 O HOH B 577 -8.371 37.465 -10.492 1.00 28.49 O
HETATM 1170 O HOH B 578 -7.678 41.187 -9.425 1.00 43.62 O
HETATM 1171 O HOH B 579 -10.540 37.406 -4.143 1.00 28.71 O
HETATM 1172 O HOH B 587 -6.875 39.809 4.076 1.00 31.04 O
HETATM 1173 O HOH B 588 -9.552 38.943 0.579 1.00 52.31 O
HETATM 1174 O HOH B 598 12.874 26.785 -0.184 1.00 47.04 O
HETATM 1175 O HOH B 599 11.586 32.068 2.055 1.00 39.19 O
HETATM 1176 O HOH B 600 12.758 29.093 3.229 1.00 44.40 O
HETATM 1177 O HOH B 601 -3.950 30.257 1.483 1.00 35.52 O
HETATM 1178 O AHOH B 603 -6.789 34.713 7.768 0.50 27.79 O
HETATM 1179 O BHOH B 603 -6.862 37.200 8.122 0.50 29.08 O
HETATM 1180 O HOH B 604 3.141 39.496 9.646 1.00 37.37 O
HETATM 1181 O HOH B 605 12.197 29.222 7.506 1.00 34.30 O
HETATM 1182 O HOH B 606 14.419 35.482 3.149 1.00 67.00 O
HETATM 1183 O HOH B 608 11.293 38.605 1.509 1.00 51.07 O
HETATM 1184 O HOH B 609 9.917 40.568 2.408 1.00 41.75 O
HETATM 1185 O HOH B 610 -7.486 41.652 0.933 1.00 26.77 O
HETATM 1186 O HOH B 611 -9.652 40.423 1.731 1.00 48.01 O
HETATM 1187 O HOH B 615 1.005 19.785 -0.799 1.00 52.42 O
HETATM 1188 O HOH B 635 -4.095 39.214 9.936 1.00 46.87 O
HETATM 1189 O HOH B 636 12.717 28.992 12.401 1.00 69.63 O
HETATM 1190 O HOH B 640 11.416 36.543 0.242 1.00 39.32 O
HETATM 1191 O HOH B 647 -8.338 33.164 -2.136 1.00 59.44 O
HETATM 1192 O HOH B 650 13.409 29.548 -1.531 1.00 46.64 O
HETATM 1193 O HOH B 659 -5.928 32.154 -2.003 1.00 49.58 O
HETATM 1194 O HOH B 660 -14.049 36.770 3.646 1.00 57.11 O
HETATM 1195 O HOH D 509 3.482 47.589 -6.944 1.00 16.16 O
HETATM 1196 O HOH D 514 7.309 44.561 -5.857 1.00 17.35 O
HETATM 1197 O HOH D 536 -2.658 37.680 -15.272 1.00 41.84 O
HETATM 1198 O HOH D 545 10.741 38.925 -9.735 1.00 20.83 O
HETATM 1199 O HOH D 554 7.844 40.393 -15.316 1.00 31.19 O
HETATM 1200 O HOH D 557 9.545 44.701 -14.009 1.00 27.69 O
HETATM 1201 O HOH D 574 8.763 40.897 -3.671 1.00 34.16 O
HETATM 1202 O HOH D 575 7.623 42.504 -3.876 1.00 28.15 O
HETATM 1203 O HOH D 576 -9.511 34.052 -9.629 1.00 44.82 O
HETATM 1204 O HOH D 584 6.032 30.345 -9.162 1.00 32.20 O
HETATM 1205 O HOH D 586 11.429 36.437 -8.522 1.00 39.53 O
HETATM 1206 O HOH D 592 7.179 30.243 -12.695 1.00 40.71 O
HETATM 1207 O HOH D 593 4.773 29.252 -18.908 1.00 29.32 O
HETATM 1208 O HOH D 595 12.474 35.755 -16.212 1.00 57.35 O
HETATM 1209 O HOH D 612 1.989 35.759 -19.883 1.00 54.01 O
HETATM 1210 O AHOH D 625 -6.562 29.117 -16.817 0.50 31.42 O
HETATM 1211 O BHOH D 625 -6.528 27.353 -17.541 0.50 28.65 O
HETATM 1212 O HOH D 626 7.499 31.871 -20.531 1.00 36.65 O
HETATM 1213 O HOH D 629 10.573 34.452 -16.402 1.00 50.57 O
HETATM 1214 O HOH D 630 -3.383 26.333 -19.352 1.00 33.57 O
HETATM 1215 O HOH D 631 -6.708 23.834 -16.035 1.00 34.44 O
HETATM 1216 O HOH D 641 -8.353 35.675 -13.346 1.00 58.56 O
HETATM 1217 O HOH D 644 -2.617 29.755 -2.421 1.00 29.55 O
HETATM 1218 O HOH D 645 -5.131 30.961 -4.213 1.00 46.79 O
HETATM 1219 O HOH D 646 -6.039 30.900 -6.481 1.00 48.60 O
HETATM 1220 O HOH D 648 -5.172 26.593 -12.804 1.00 31.25 O
HETATM 1221 O HOH D 649 -1.625 23.484 -8.028 1.00 48.01 O
HETATM 1222 O HOH D 652 7.274 41.982 -0.935 1.00 38.37 O
HETATM 1223 O HOH D 653 8.650 38.256 -16.900 1.00 53.71 O
HETATM 1224 O HOH D 654 6.464 38.264 -16.406 1.00 42.44 O
HETATM 1225 O HOH D 655 2.915 39.495 -17.333 1.00 43.27 O
HETATM 1226 O HOH D 656 4.142 40.592 -16.766 1.00 27.78 O
HETATM 1227 O HOH D 657 1.329 40.311 -16.811 1.00 39.30 O
HETATM 1228 O HOH D 658 -1.281 40.128 -15.902 1.00 29.35 O
HETATM 1229 O HOH D 667 -4.322 29.011 -0.913 1.00 50.53 O
CONECT 18 239
CONECT 36 150
CONECT 75 233
CONECT 150 36
CONECT 233 75
CONECT 239 18
CONECT 270 497
CONECT 288 402
CONECT 327 491
CONECT 402 288
CONECT 491 327
CONECT 497 270
CONECT 528 746
CONECT 546 654
CONECT 585 740
CONECT 654 546
CONECT 740 585
CONECT 746 528
CONECT 782 1002
CONECT 818 901
CONECT 819 902
CONECT 901 818
CONECT 902 819
CONECT 1002 782
CONECT 1005 1006 1007 1008 1009
CONECT 1006 1005
CONECT 1007 1005
CONECT 1008 1005
CONECT 1009 1005
CONECT 1010 1011 1012
CONECT 1011 1010
CONECT 1012 1010 1013 1014
CONECT 1013 1012
CONECT 1014 1012 1015
CONECT 1015 1014
CONECT 1016 1017 1018 1019 1020
CONECT 1017 1016
CONECT 1018 1016
CONECT 1019 1016
CONECT 1020 1016
CONECT 1021 1022 1023 1024 1025
CONECT 1022 1021
CONECT 1023 1021
CONECT 1024 1021
CONECT 1025 1021
CONECT 1026 1027 1028
CONECT 1027 1026
CONECT 1028 1026 1029 1030
CONECT 1029 1028
CONECT 1030 1028 1031
CONECT 1031 1030
CONECT 1032 1033 1034
CONECT 1033 1032
CONECT 1034 1032 1035 1036
CONECT 1035 1034
CONECT 1036 1034 1037
CONECT 1037 1036
CONECT 1038 1039 1040
CONECT 1039 1038
CONECT 1040 1038 1041 1042
CONECT 1041 1040
CONECT 1042 1040 1043
CONECT 1043 1042
CONECT 1044 1045 1046 1047 1048
CONECT 1045 1044
CONECT 1046 1044
CONECT 1047 1044
CONECT 1048 1044
CONECT 1049 1050 1051 1052 1053
CONECT 1050 1049
CONECT 1051 1049
CONECT 1052 1049
CONECT 1053 1049
CONECT 1055 1056 1057 1058 1059
CONECT 1056 1055
CONECT 1057 1055
CONECT 1058 1055
CONECT 1059 1055
MASTER 575 0 11 0 12 0 18 6 1145 4 78 12
END