| 1 | HEADER ACETYLCHOLINE RECEPTOR ANTAGONIST 03-DEC-97 1A0M
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| 2 | TITLE 1.1 ANGSTROM CRYSTAL STRUCTURE OF A-CONOTOXIN [TYR15]-EPI
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| 3 | COMPND MOL_ID: 1;
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| 4 | COMPND 2 MOLECULE: ALPHA-CONOTOXIN [TYR15]-EPI;
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| 5 | COMPND 3 CHAIN: A, B;
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| 6 | COMPND 4 ENGINEERED: YES
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| 7 | SOURCE MOL_ID: 1;
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| 8 | SOURCE 2 ORGANISM_SCIENTIFIC: CONUS EPISCOPATUS;
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| 9 | SOURCE 3 ORGANISM_TAXID: 88764
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| 10 | KEYWDS ACETYLCHOLINE RECEPTOR ANTAGONIST, A-CONOTOXIN, CRYSTAL
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| 11 | KEYWDS 2 STRUCTURE, NEUROTOXIN
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| 12 | EXPDTA X-RAY DIFFRACTION
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| 13 | AUTHOR S.-H.HU,M.LOUGHNAN,R.MILLER,C.M.WEEKS,R.H.BLESSING,
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| 14 | AUTHOR 2 P.F.ALEWOOD,R.J.LEWIS,J.L.MARTIN
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| 15 | REVDAT 2 24-FEB-09 1A0M 1 VERSN
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| 16 | REVDAT 1 13-JAN-99 1A0M 0
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| 17 | JRNL AUTH S.H.HU,M.LOUGHNAN,R.MILLER,C.M.WEEKS,R.H.BLESSING,
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| 18 | JRNL AUTH 2 P.F.ALEWOOD,R.J.LEWIS,J.L.MARTIN
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| 19 | JRNL TITL THE 1.1 A RESOLUTION CRYSTAL STRUCTURE OF
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| 20 | JRNL TITL 2 [TYR15]EPI, A NOVEL ALPHA-CONOTOXIN FROM CONUS
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| 21 | JRNL TITL 3 EPISCOPATUS, SOLVED BY DIRECT METHODS.
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| 22 | JRNL REF BIOCHEMISTRY V. 37 11425 1998
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| 23 | JRNL REFN ISSN 0006-2960
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| 24 | JRNL PMID 9708977
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| 25 | JRNL DOI 10.1021/BI9806549
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| 26 | REMARK 1
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| 27 | REMARK 2
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| 28 | REMARK 2 RESOLUTION. 1.10 ANGSTROMS.
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| 29 | REMARK 3
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| 30 | REMARK 3 REFINEMENT.
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| 31 | REMARK 3 PROGRAM : X-PLOR 3.1
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| 32 | REMARK 3 AUTHORS : BRUNGER
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| 33 | REMARK 3
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| 34 | REMARK 3 DATA USED IN REFINEMENT.
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| 35 | REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10
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| 36 | REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 6.00
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| 37 | REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
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| 38 | REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL
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| 39 | REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL
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| 40 | REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 88.1
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| 41 | REMARK 3 NUMBER OF REFLECTIONS : 8281
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| 42 | REMARK 3
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| 43 | REMARK 3 FIT TO DATA USED IN REFINEMENT.
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| 44 | REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
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| 45 | REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
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| 46 | REMARK 3 R VALUE (WORKING SET) : 0.161
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| 47 | REMARK 3 FREE R VALUE : 0.178
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| 48 | REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000
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| 49 | REMARK 3 FREE R VALUE TEST SET COUNT : 870
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| 50 | REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
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| 51 | REMARK 3
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| 52 | REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
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| 53 | REMARK 3 TOTAL NUMBER OF BINS USED : 8
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| 54 | REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.10
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| 55 | REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.15
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| 56 | REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 61.20
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| 57 | REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 632
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| 58 | REMARK 3 BIN R VALUE (WORKING SET) : 0.2530
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| 59 | REMARK 3 BIN FREE R VALUE : 0.2510
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| 60 | REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 7.20
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| 61 | REMARK 3 BIN FREE R VALUE TEST SET COUNT : 84
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| 62 | REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
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| 63 | REMARK 3
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| 64 | REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
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| 65 | REMARK 3 PROTEIN ATOMS : 242
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| 66 | REMARK 3 NUCLEIC ACID ATOMS : 0
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| 67 | REMARK 3 HETEROGEN ATOMS : 2
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| 68 | REMARK 3 SOLVENT ATOMS : 42
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| 69 | REMARK 3
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| 70 | REMARK 3 B VALUES.
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| 71 | REMARK 3 FROM WILSON PLOT (A**2) : 8.40
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| 72 | REMARK 3 MEAN B VALUE (OVERALL, A**2) : 10.20
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| 73 | REMARK 3 OVERALL ANISOTROPIC B VALUE.
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| 74 | REMARK 3 B11 (A**2) : NULL
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| 75 | REMARK 3 B22 (A**2) : NULL
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| 76 | REMARK 3 B33 (A**2) : NULL
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| 77 | REMARK 3 B12 (A**2) : NULL
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| 78 | REMARK 3 B13 (A**2) : NULL
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| 79 | REMARK 3 B23 (A**2) : NULL
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| 80 | REMARK 3
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| 81 | REMARK 3 ESTIMATED COORDINATE ERROR.
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| 82 | REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.16
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| 83 | REMARK 3 ESD FROM SIGMAA (A) : NULL
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| 84 | REMARK 3 LOW RESOLUTION CUTOFF (A) : 6.00
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| 85 | REMARK 3
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| 86 | REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
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| 87 | REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.20
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| 88 | REMARK 3 ESD FROM C-V SIGMAA (A) : NULL
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| 89 | REMARK 3
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| 90 | REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
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| 91 | REMARK 3 BOND LENGTHS (A) : 0.006
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| 92 | REMARK 3 BOND ANGLES (DEGREES) : 1.40
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| 93 | REMARK 3 DIHEDRAL ANGLES (DEGREES) : 23.60
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| 94 | REMARK 3 IMPROPER ANGLES (DEGREES) : 1.30
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| 95 | REMARK 3
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| 96 | REMARK 3 ISOTROPIC THERMAL MODEL : NULL
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| 97 | REMARK 3
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| 98 | REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
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| 99 | REMARK 3 MAIN-CHAIN BOND (A**2) : 1.500 ; NULL
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| 100 | REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.000 ; NULL
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| 101 | REMARK 3 SIDE-CHAIN BOND (A**2) : 2.000 ; NULL
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| 102 | REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.500 ; NULL
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| 103 | REMARK 3
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| 104 | REMARK 3 NCS MODEL : NULL
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| 105 | REMARK 3
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| 106 | REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
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| 107 | REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
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| 108 | REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
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| 109 | REMARK 3
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| 110 | REMARK 3 PARAMETER FILE 1 : NULL
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| 111 | REMARK 3 TOPOLOGY FILE 1 : NULL
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| 112 | REMARK 3
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| 113 | REMARK 3 OTHER REFINEMENT REMARKS: ANISOTROPIC B-FACTOR REFINEMENT
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| 114 | REMARK 3 PERFORMED WITH SHELXL-97 GIVES AN R-FACTOR OF 13.4% AND AN R-
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| 115 | REMARK 3 FREE OF 0.154.
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| 116 | REMARK 4
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| 117 | REMARK 4 1A0M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
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| 118 | REMARK 100
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| 119 | REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
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| 120 | REMARK 200
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| 121 | REMARK 200 EXPERIMENTAL DETAILS
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| 122 | REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
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| 123 | REMARK 200 DATE OF DATA COLLECTION : 27-JUL-96
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| 124 | REMARK 200 TEMPERATURE (KELVIN) : 286
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| 125 | REMARK 200 PH : 6.5
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| 126 | REMARK 200 NUMBER OF CRYSTALS USED : 2
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| 127 | REMARK 200
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| 128 | REMARK 200 SYNCHROTRON (Y/N) : N
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| 129 | REMARK 200 RADIATION SOURCE : ROTATING ANODE
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| 130 | REMARK 200 BEAMLINE : NULL
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| 131 | REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH2R
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| 132 | REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
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| 133 | REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
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| 134 | REMARK 200 MONOCHROMATOR : NI FILTER
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| 135 | REMARK 200 OPTICS : YALE MIRRORS
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| 136 | REMARK 200
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| 137 | REMARK 200 DETECTOR TYPE : IMAGE PLATE
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| 138 | REMARK 200 DETECTOR MANUFACTURER : RIGAKU
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| 139 | REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
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| 140 | REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
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| 141 | REMARK 200
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| 142 | REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 9265
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| 143 | REMARK 200 RESOLUTION RANGE HIGH (A) : 1.100
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| 144 | REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
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| 145 | REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
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| 146 | REMARK 200
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| 147 | REMARK 200 OVERALL.
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| 148 | REMARK 200 COMPLETENESS FOR RANGE (%) : 97.4
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| 149 | REMARK 200 DATA REDUNDANCY : 4.100
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| 150 | REMARK 200 R MERGE (I) : 0.07100
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| 151 | REMARK 200 R SYM (I) : NULL
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| 152 | REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 25.0000
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| 153 | REMARK 200
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| 154 | REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
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| 155 | REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.10
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| 156 | REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.14
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| 157 | REMARK 200 COMPLETENESS FOR SHELL (%) : 87.0
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| 158 | REMARK 200 DATA REDUNDANCY IN SHELL : NULL
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| 159 | REMARK 200 R MERGE FOR SHELL (I) : 0.24000
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| 160 | REMARK 200 R SYM FOR SHELL (I) : NULL
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| 161 | REMARK 200 <I/SIGMA(I)> FOR SHELL : 5.000
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| 162 | REMARK 200
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| 163 | REMARK 200 DIFFRACTION PROTOCOL: NULL
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| 164 | REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: DIRECT METHODS
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| 165 | REMARK 200 SOFTWARE USED: SHAKE-N-BAKE
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| 166 | REMARK 200 STARTING MODEL: NULL
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| 167 | REMARK 200
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| 168 | REMARK 200 REMARK: NULL
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| 169 | REMARK 280
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| 170 | REMARK 280 CRYSTAL
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| 171 | REMARK 280 SOLVENT CONTENT, VS (%): 24.00
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| 172 | REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.60
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| 173 | REMARK 280
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| 174 | REMARK 280 CRYSTALLIZATION CONDITIONS: PH 6.5
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| 175 | REMARK 290
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| 176 | REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
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| 177 | REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 4
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| 178 | REMARK 290
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| 179 | REMARK 290 SYMOP SYMMETRY
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| 180 | REMARK 290 NNNMMM OPERATOR
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| 181 | REMARK 290 1555 X,Y,Z
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| 182 | REMARK 290 2555 -X,-Y,Z
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| 183 | REMARK 290 3555 -Y,X,Z
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| 184 | REMARK 290 4555 Y,-X,Z
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| 185 | REMARK 290 5555 X+1/2,Y+1/2,Z+1/2
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| 186 | REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2
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| 187 | REMARK 290 7555 -Y+1/2,X+1/2,Z+1/2
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| 188 | REMARK 290 8555 Y+1/2,-X+1/2,Z+1/2
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| 189 | REMARK 290
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| 190 | REMARK 290 WHERE NNN -> OPERATOR NUMBER
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| 191 | REMARK 290 MMM -> TRANSLATION VECTOR
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| 192 | REMARK 290
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| 193 | REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
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| 194 | REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
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| 195 | REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
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| 196 | REMARK 290 RELATED MOLECULES.
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| 197 | REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
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| 198 | REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
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| 199 | REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
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| 200 | REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
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| 201 | REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
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| 202 | REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
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| 203 | REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000
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| 204 | REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000
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| 205 | REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
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| 206 | REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000
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| 207 | REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000
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| 208 | REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000
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| 209 | REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 22.20000
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| 210 | REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 22.20000
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| 211 | REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 11.75000
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| 212 | REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 22.20000
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| 213 | REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 22.20000
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| 214 | REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 11.75000
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| 215 | REMARK 290 SMTRY1 7 0.000000 -1.000000 0.000000 22.20000
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| 216 | REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 22.20000
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| 217 | REMARK 290 SMTRY3 7 0.000000 0.000000 1.000000 11.75000
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| 218 | REMARK 290 SMTRY1 8 0.000000 1.000000 0.000000 22.20000
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| 219 | REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 22.20000
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| 220 | REMARK 290 SMTRY3 8 0.000000 0.000000 1.000000 11.75000
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| 221 | REMARK 290
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| 222 | REMARK 290 REMARK: NULL
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| 223 | REMARK 300
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| 224 | REMARK 300 BIOMOLECULE: 1
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| 225 | REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
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| 226 | REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
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| 227 | REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
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| 228 | REMARK 300 BURIED SURFACE AREA.
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| 229 | REMARK 350
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| 230 | REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
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| 231 | REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
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| 232 | REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
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| 233 | REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
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| 234 | REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
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| 235 | REMARK 350
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| 236 | REMARK 350 BIOMOLECULE: 1
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| 237 | REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
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| 238 | REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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| 239 | REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
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| 240 | REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
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| 241 | REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
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| 242 | REMARK 470
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| 243 | REMARK 470 MISSING ATOM
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| 244 | REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
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| 245 | REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
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| 246 | REMARK 470 I=INSERTION CODE):
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| 247 | REMARK 470 M RES CSSEQI ATOMS
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| 248 | REMARK 470 ARG A 7 CG CD NE CZ NH1 NH2
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| 249 | REMARK 525
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| 250 | REMARK 525 SOLVENT
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| 251 | REMARK 525
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| 252 | REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
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| 253 | REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
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| 254 | REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
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| 255 | REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
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| 256 | REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
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| 257 | REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
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| 258 | REMARK 525 NUMBER; I=INSERTION CODE):
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| 259 | REMARK 525
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| 260 | REMARK 525 M RES CSSEQI
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| 261 | REMARK 525 HOH B 44 DISTANCE = 8.43 ANGSTROMS
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| 262 | REMARK 800
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| 263 | REMARK 800 SITE
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| 264 | REMARK 800 SITE_IDENTIFIER: AC1
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| 265 | REMARK 800 EVIDENCE_CODE: SOFTWARE
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| 266 | REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 17
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| 267 | REMARK 800 SITE_IDENTIFIER: AC2
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| 268 | REMARK 800 EVIDENCE_CODE: SOFTWARE
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| 269 | REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 B 17
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| 270 | DBREF 1A0M A 1 16 UNP P56638 CXA1_CONEP 1 16
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| 271 | DBREF 1A0M B 1 16 UNP P56638 CXA1_CONEP 1 16
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| 272 | SEQRES 1 A 17 GLY CYS CYS SER ASP PRO ARG CYS ASN MET ASN ASN PRO
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| 273 | SEQRES 2 A 17 ASP TYR CYS NH2
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| 274 | SEQRES 1 B 17 GLY CYS CYS SER ASP PRO ARG CYS ASN MET ASN ASN PRO
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| 275 | SEQRES 2 B 17 ASP TYR CYS NH2
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| 276 | HET NH2 A 17 1
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| 277 | HET NH2 B 17 1
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| 278 | HETNAM NH2 AMINO GROUP
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| 279 | FORMUL 1 NH2 2(H2 N)
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| 280 | FORMUL 3 HOH *42(H2 O)
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| 281 | HELIX 1 1 CYS A 2 SER A 4 5 3
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| 282 | HELIX 2 2 PRO A 6 ASN A 11 1 6
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| 283 | HELIX 3 3 PRO B 6 MET B 10 1 5
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| 284 | SSBOND 1 CYS A 2 CYS A 8 1555 1555 2.03
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| 285 | SSBOND 2 CYS A 3 CYS A 16 1555 1555 2.03
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| 286 | SSBOND 3 CYS B 2 CYS B 8 1555 1555 2.04
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| 287 | SSBOND 4 CYS B 3 CYS B 16 1555 1555 2.03
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| 288 | LINK N NH2 A 17 C CYS A 16 1555 1555 1.33
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| 289 | LINK N NH2 B 17 C CYS B 16 1555 1555 1.33
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| 290 | SITE 1 AC1 2 PRO A 13 CYS A 16
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| 291 | SITE 1 AC2 4 PRO B 13 CYS B 16 HOH A 21 HOH B 27
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| 292 | CRYST1 44.400 44.400 23.500 90.00 90.00 90.00 I 4 16
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| 293 | ORIGX1 1.000000 0.000000 0.000000 0.00000
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| 294 | ORIGX2 0.000000 1.000000 0.000000 0.00000
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| 295 | ORIGX3 0.000000 0.000000 1.000000 0.00000
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| 296 | SCALE1 0.022523 0.000000 0.000000 0.00000
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| 297 | SCALE2 0.000000 0.022523 0.000000 0.00000
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| 298 | SCALE3 0.000000 0.000000 0.042553 0.00000
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| 299 | ATOM 1 N GLY A 1 15.491 7.050 17.165 1.00 11.44 N
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| 300 | ATOM 2 CA GLY A 1 14.946 7.550 15.888 1.00 9.78 C
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| 301 | ATOM 3 C GLY A 1 16.011 7.604 14.814 1.00 8.93 C
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| 302 | ATOM 4 O GLY A 1 17.199 7.619 15.115 1.00 9.57 O
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| 303 | ATOM 5 N CYS A 2 15.573 7.664 13.560 1.00 8.03 N
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| 304 | ATOM 6 CA CYS A 2 16.451 7.725 12.392 1.00 7.79 C
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| 305 | ATOM 7 C CYS A 2 17.632 8.685 12.512 1.00 7.45 C
|
|---|
| 306 | ATOM 8 O CYS A 2 18.784 8.309 12.282 1.00 7.87 O
|
|---|
| 307 | ATOM 9 CB CYS A 2 15.625 8.123 11.166 1.00 8.65 C
|
|---|
| 308 | ATOM 10 SG CYS A 2 16.605 8.617 9.709 1.00 8.63 S
|
|---|
| 309 | ATOM 11 N CYS A 3 17.350 9.917 12.903 1.00 6.87 N
|
|---|
| 310 | ATOM 12 CA CYS A 3 18.395 10.922 12.972 1.00 7.33 C
|
|---|
| 311 | ATOM 13 C CYS A 3 19.516 10.679 13.975 1.00 7.43 C
|
|---|
| 312 | ATOM 14 O CYS A 3 20.563 11.324 13.891 1.00 7.90 O
|
|---|
| 313 | ATOM 15 CB CYS A 3 17.781 12.307 13.162 1.00 6.99 C
|
|---|
| 314 | ATOM 16 SG CYS A 3 16.557 12.741 11.885 1.00 7.67 S
|
|---|
| 315 | ATOM 17 N SER A 4 19.306 9.770 14.923 1.00 6.76 N
|
|---|
| 316 | ATOM 18 CA SER A 4 20.343 9.480 15.909 1.00 7.99 C
|
|---|
| 317 | ATOM 19 C SER A 4 21.439 8.582 15.332 1.00 8.60 C
|
|---|
| 318 | ATOM 20 O SER A 4 22.515 8.453 15.920 1.00 9.95 O
|
|---|
| 319 | ATOM 21 CB ASER A 4 19.727 8.798 17.132 0.50 7.83 C
|
|---|
| 320 | ATOM 22 CB BSER A 4 19.734 8.854 17.167 0.50 10.09 C
|
|---|
| 321 | ATOM 23 OG ASER A 4 18.735 9.612 17.726 0.50 5.30 O
|
|---|
| 322 | ATOM 24 OG BSER A 4 19.092 7.628 16.880 0.50 14.05 O
|
|---|
| 323 | ATOM 25 N ASP A 5 21.158 7.966 14.185 1.00 9.05 N
|
|---|
| 324 | ATOM 26 CA ASP A 5 22.091 7.072 13.504 1.00 11.01 C
|
|---|
| 325 | ATOM 27 C ASP A 5 22.718 7.829 12.338 1.00 10.20 C
|
|---|
| 326 | ATOM 28 O ASP A 5 22.002 8.379 11.500 1.00 9.65 O
|
|---|
| 327 | ATOM 29 CB ASP A 5 21.331 5.843 12.981 1.00 15.07 C
|
|---|
| 328 | ATOM 30 CG ASP A 5 22.219 4.897 12.195 1.00 20.18 C
|
|---|
| 329 | ATOM 31 OD1 ASP A 5 22.975 4.126 12.823 1.00 21.78 O
|
|---|
| 330 | ATOM 32 OD2 ASP A 5 22.167 4.933 10.947 1.00 23.21 O
|
|---|
| 331 | ATOM 33 N PRO A 6 24.060 7.821 12.228 1.00 8.44 N
|
|---|
| 332 | ATOM 34 CA PRO A 6 24.749 8.532 11.145 1.00 9.67 C
|
|---|
| 333 | ATOM 35 C PRO A 6 24.277 8.210 9.729 1.00 8.82 C
|
|---|
| 334 | ATOM 36 O PRO A 6 24.070 9.119 8.925 1.00 10.54 O
|
|---|
| 335 | ATOM 37 CB PRO A 6 26.218 8.138 11.347 1.00 11.63 C
|
|---|
| 336 | ATOM 38 CG PRO A 6 26.309 7.904 12.817 1.00 12.94 C
|
|---|
| 337 | ATOM 39 CD PRO A 6 25.030 7.139 13.102 1.00 10.76 C
|
|---|
| 338 | ATOM 40 N ARG A 7 24.108 6.929 9.419 1.00 8.68 N
|
|---|
| 339 | ATOM 41 CA ARG A 7 23.676 6.528 8.084 1.00 9.56 C
|
|---|
| 340 | ATOM 42 C ARG A 7 22.276 7.054 7.747 1.00 9.72 C
|
|---|
| 341 | ATOM 43 O ARG A 7 22.071 7.674 6.698 1.00 9.91 O
|
|---|
| 342 | ATOM 44 CB ARG A 7 23.725 5.008 7.943 1.00 11.21 C
|
|---|
| 343 | ATOM 45 N CYS A 8 21.326 6.846 8.652 1.00 8.44 N
|
|---|
| 344 | ATOM 46 CA CYS A 8 19.960 7.306 8.421 1.00 7.65 C
|
|---|
| 345 | ATOM 47 C CYS A 8 19.905 8.830 8.372 1.00 7.49 C
|
|---|
| 346 | ATOM 48 O CYS A 8 19.215 9.416 7.536 1.00 7.83 O
|
|---|
| 347 | ATOM 49 CB CYS A 8 19.028 6.785 9.512 1.00 7.84 C
|
|---|
| 348 | ATOM 50 SG CYS A 8 17.281 6.837 8.999 1.00 9.23 S
|
|---|
| 349 | ATOM 51 N ASN A 9 20.665 9.463 9.259 1.00 7.27 N
|
|---|
| 350 | ATOM 52 CA ASN A 9 20.743 10.917 9.336 1.00 7.72 C
|
|---|
| 351 | ATOM 53 C ASN A 9 21.202 11.491 7.986 1.00 8.16 C
|
|---|
| 352 | ATOM 54 O ASN A 9 20.573 12.399 7.436 1.00 8.23 O
|
|---|
| 353 | ATOM 55 CB ASN A 9 21.728 11.303 10.453 1.00 8.17 C
|
|---|
| 354 | ATOM 56 CG ASN A 9 21.815 12.796 10.677 1.00 8.02 C
|
|---|
| 355 | ATOM 57 OD1 ASN A 9 22.199 13.544 9.786 1.00 9.20 O
|
|---|
| 356 | ATOM 58 ND2 ASN A 9 21.495 13.232 11.887 1.00 7.24 N
|
|---|
| 357 | ATOM 59 N MET A 10 22.290 10.948 7.447 1.00 8.38 N
|
|---|
| 358 | ATOM 60 CA MET A 10 22.812 11.419 6.173 1.00 10.20 C
|
|---|
| 359 | ATOM 61 C MET A 10 21.882 11.158 4.996 1.00 9.44 C
|
|---|
| 360 | ATOM 62 O MET A 10 21.917 11.889 4.010 1.00 9.60 O
|
|---|
| 361 | ATOM 63 CB MET A 10 24.193 10.826 5.905 1.00 12.61 C
|
|---|
| 362 | ATOM 64 CG MET A 10 25.291 11.631 6.568 1.00 18.88 C
|
|---|
| 363 | ATOM 65 SD MET A 10 26.941 11.095 6.126 1.00 23.77 S
|
|---|
| 364 | ATOM 66 CE MET A 10 26.826 11.051 4.322 1.00 22.37 C
|
|---|
| 365 | ATOM 67 N ASN A 11 21.054 10.122 5.106 1.00 8.36 N
|
|---|
| 366 | ATOM 68 CA ASN A 11 20.103 9.792 4.050 1.00 8.85 C
|
|---|
| 367 | ATOM 69 C ASN A 11 18.877 10.690 4.133 1.00 8.72 C
|
|---|
| 368 | ATOM 70 O ASN A 11 18.054 10.701 3.215 1.00 9.66 O
|
|---|
| 369 | ATOM 71 CB ASN A 11 19.636 8.339 4.161 1.00 11.74 C
|
|---|
| 370 | ATOM 72 CG ASN A 11 20.675 7.341 3.675 1.00 14.88 C
|
|---|
| 371 | ATOM 73 OD1 ASN A 11 21.612 7.690 2.950 1.00 14.59 O
|
|---|
| 372 | ATOM 74 ND2 ASN A 11 20.509 6.087 4.075 1.00 15.52 N
|
|---|
| 373 | ATOM 75 N ASN A 12 18.742 11.427 5.235 1.00 7.60 N
|
|---|
| 374 | ATOM 76 CA ASN A 12 17.589 12.310 5.435 1.00 7.11 C
|
|---|
| 375 | ATOM 77 C ASN A 12 18.025 13.692 5.893 1.00 8.35 C
|
|---|
| 376 | ATOM 78 O ASN A 12 17.667 14.141 6.981 1.00 8.46 O
|
|---|
| 377 | ATOM 79 CB ASN A 12 nan 11.701 6.471 1.00 7.23 C
|
|---|
| 378 | ATOM 80 CG ASN A 12 15.963 10.449 5.968 1.00 6.59 C
|
|---|
| 379 | ATOM 81 OD1 ASN A 12 14.901 10.517 5.352 1.00 7.20 O
|
|---|
| 380 | ATOM 82 ND2 ASN A 12 16.574 9.299 6.216 1.00 7.10 N
|
|---|
| 381 | ATOM 83 N PRO A 13 18.743 14.417 5.027 1.00 8.46 N
|
|---|
| 382 | ATOM 84 CA PRO A 13 19.224 15.760 5.368 1.00 9.57 C
|
|---|
| 383 | ATOM 85 C PRO A 13 18.152 16.818 5.669 1.00 9.88 C
|
|---|
| 384 | ATOM 86 O PRO A 13 18.346 17.669 6.532 1.00 10.18 O
|
|---|
| 385 | ATOM 87 CB PRO A 13 20.069 16.133 4.148 1.00 9.60 C
|
|---|
| 386 | ATOM 88 CG PRO A 13 19.404 15.399 3.033 1.00 9.75 C
|
|---|
| 387 | ATOM 89 CD PRO A 13 19.125 14.052 3.651 1.00 7.48 C
|
|---|
| 388 | ATOM 90 N ASP A 14 17.019 16.761 4.978 1.00 9.68 N
|
|---|
| 389 | ATOM 91 CA ASP A 14 15.976 17.765 5.196 1.00 10.40 C
|
|---|
| 390 | ATOM 92 C ASP A 14 15.407 17.739 6.610 1.00 9.50 C
|
|---|
| 391 | ATOM 93 O ASP A 14 15.258 18.780 7.246 1.00 10.55 O
|
|---|
| 392 | ATOM 94 CB ASP A 14 14.819 17.591 4.201 1.00 12.49 C
|
|---|
| 393 | ATOM 95 CG ASP A 14 15.249 17.721 2.752 1.00 15.05 C
|
|---|
| 394 | ATOM 96 OD1 ASP A 14 16.388 18.150 2.476 1.00 16.81 O
|
|---|
| 395 | ATOM 97 OD2 ASP A 14 14.419 17.382 1.880 1.00 19.99 O
|
|---|
| 396 | ATOM 98 N TYR A 15 15.096 16.543 7.095 1.00 8.53 N
|
|---|
| 397 | ATOM 99 CA TYR A 15 14.507 16.378 8.416 1.00 7.68 C
|
|---|
| 398 | ATOM 100 C TYR A 15 15.533 16.347 9.553 1.00 8.69 C
|
|---|
| 399 | ATOM 101 O TYR A 15 15.324 16.966 10.603 1.00 9.02 O
|
|---|
| 400 | ATOM 102 CB TYR A 15 13.672 15.095 8.446 1.00 7.78 C
|
|---|
| 401 | ATOM 103 CG TYR A 15 12.691 15.001 9.595 1.00 8.63 C
|
|---|
| 402 | ATOM 104 CD1 TYR A 15 13.122 14.740 10.903 1.00 8.22 C
|
|---|
| 403 | ATOM 105 CD2 TYR A 15 11.325 15.170 9.375 1.00 8.39 C
|
|---|
| 404 | ATOM 106 CE1 TYR A 15 12.204 14.644 11.957 1.00 9.81 C
|
|---|
| 405 | ATOM 107 CE2 TYR A 15 10.406 15.077 10.416 1.00 9.34 C
|
|---|
| 406 | ATOM 108 CZ TYR A 15 10.849 14.818 11.703 1.00 8.34 C
|
|---|
| 407 | ATOM 109 OH TYR A 15 9.932 14.738 12.723 1.00 9.96 O
|
|---|
| 408 | ATOM 110 N CYS A 16 16.622 15.611 9.358 1.00 9.14 N
|
|---|
| 409 | ATOM 111 CA CYS A 16 17.632 15.484 10.400 1.00 10.13 C
|
|---|
| 410 | ATOM 112 C CYS A 16 18.472 16.742 10.602 1.00 13.70 C
|
|---|
| 411 | ATOM 113 O CYS A 16 18.798 17.044 11.770 1.00 17.14 O
|
|---|
| 412 | ATOM 114 CB CYS A 16 18.515 14.261 10.133 1.00 9.00 C
|
|---|
| 413 | ATOM 115 SG CYS A 16 17.575 12.695 10.129 1.00 7.70 S
|
|---|
| 414 | HETATM 116 N NH2 A 17 18.764 17.488 9.545 1.00 12.84 N
|
|---|
| 415 | TER 117 NH2 A 17
|
|---|
| 416 | ATOM 118 N GLY B 1 5.310 0.515 -2.085 1.00 14.36 N
|
|---|
| 417 | ATOM 119 CA GLY B 1 5.827 1.845 -1.734 1.00 11.14 C
|
|---|
| 418 | ATOM 120 C GLY B 1 6.583 1.798 -0.425 1.00 10.52 C
|
|---|
| 419 | ATOM 121 O GLY B 1 6.375 0.901 0.397 1.00 10.58 O
|
|---|
| 420 | ATOM 122 N CYS B 2 7.469 2.765 -0.230 1.00 8.49 N
|
|---|
| 421 | ATOM 123 CA CYS B 2 8.263 2.843 0.986 1.00 7.86 C
|
|---|
| 422 | ATOM 124 C CYS B 2 7.459 3.289 2.206 1.00 7.14 C
|
|---|
| 423 | ATOM 125 O CYS B 2 7.480 2.634 3.249 1.00 7.72 O
|
|---|
| 424 | ATOM 126 CB CYS B 2 9.440 3.798 0.787 1.00 8.43 C
|
|---|
| 425 | ATOM 127 SG CYS B 2 10.393 4.143 2.305 1.00 7.87 S
|
|---|
| 426 | ATOM 128 N CYS B 3 6.707 4.371 2.065 1.00 6.87 N
|
|---|
| 427 | ATOM 129 CA CYS B 3 5.969 4.899 3.201 1.00 7.85 C
|
|---|
| 428 | ATOM 130 C CYS B 3 4.834 4.026 3.723 1.00 8.60 C
|
|---|
| 429 | ATOM 131 O CYS B 3 4.379 4.203 4.854 1.00 8.91 O
|
|---|
| 430 | ATOM 132 CB CYS B 3 5.496 6.319 2.913 1.00 7.49 C
|
|---|
| 431 | ATOM 133 SG CYS B 3 6.861 7.417 2.413 1.00 8.29 S
|
|---|
| 432 | ATOM 134 N SER B 4 4.396 3.078 2.907 1.00 8.44 N
|
|---|
| 433 | ATOM 135 CA SER B 4 3.346 2.153 3.296 1.00 10.62 C
|
|---|
| 434 | ATOM 136 C SER B 4 3.919 0.916 4.013 1.00 9.99 C
|
|---|
| 435 | ATOM 137 O SER B 4 3.173 0.069 4.511 1.00 12.14 O
|
|---|
| 436 | ATOM 138 CB ASER B 4 2.496 1.746 2.086 0.50 10.01 C
|
|---|
| 437 | ATOM 139 CB BSER B 4 2.589 1.730 2.039 0.50 11.68 C
|
|---|
| 438 | ATOM 140 OG ASER B 4 3.299 1.483 0.950 0.50 9.86 O
|
|---|
| 439 | ATOM 141 OG BSER B 4 1.610 0.766 2.336 0.50 16.28 O
|
|---|
| 440 | ATOM 142 N ASP B 5 5.245 0.814 4.051 1.00 9.72 N
|
|---|
| 441 | ATOM 143 CA ASP B 5 5.948 -0.289 4.710 1.00 9.78 C
|
|---|
| 442 | ATOM 144 C ASP B 5 6.535 0.329 5.984 1.00 10.21 C
|
|---|
| 443 | ATOM 145 O ASP B 5 7.426 1.171 5.915 1.00 8.56 O
|
|---|
| 444 | ATOM 146 CB AASP B 5 7.076 -0.776 3.782 0.50 10.35 C
|
|---|
| 445 | ATOM 147 CB BASP B 5 7.025 -0.873 3.791 0.50 12.00 C
|
|---|
| 446 | ATOM 148 CG AASP B 5 7.994 -1.800 4.437 0.50 10.73 C
|
|---|
| 447 | ATOM 149 CG BASP B 5 6.434 -1.672 2.630 0.50 14.78 C
|
|---|
| 448 | ATOM 150 OD1AASP B 5 8.885 -1.411 5.225 0.50 11.55 O
|
|---|
| 449 | ATOM 151 OD1BASP B 5 5.195 -1.816 2.555 0.50 17.49 O
|
|---|
| 450 | ATOM 152 OD2AASP B 5 7.853 -3.001 4.133 0.50 12.90 O
|
|---|
| 451 | ATOM 153 OD2BASP B 5 7.211 -2.170 1.790 0.50 17.24 O
|
|---|
| 452 | ATOM 154 N PRO B 6 6.077 -0.121 7.166 1.00 9.55 N
|
|---|
| 453 | ATOM 155 CA PRO B 6 6.556 0.411 8.451 1.00 9.78 C
|
|---|
| 454 | ATOM 156 C PRO B 6 8.061 0.640 8.616 1.00 8.41 C
|
|---|
| 455 | ATOM 157 O PRO B 6 8.480 1.717 9.042 1.00 7.78 O
|
|---|
| 456 | ATOM 158 CB PRO B 6 6.021 -0.605 9.462 1.00 10.85 C
|
|---|
| 457 | ATOM 159 CG PRO B 6 4.750 -1.072 8.820 1.00 12.80 C
|
|---|
| 458 | ATOM 160 CD PRO B 6 5.174 -1.267 7.385 1.00 11.33 C
|
|---|
| 459 | ATOM 161 N ARG B 7 8.879 -0.352 8.292 1.00 8.03 N
|
|---|
| 460 | ATOM 162 CA ARG B 7 10.315 -0.187 8.454 1.00 9.46 C
|
|---|
| 461 | ATOM 163 C ARG B 7 10.904 0.851 7.511 1.00 9.03 C
|
|---|
| 462 | ATOM 164 O ARG B 7 11.748 1.657 7.915 1.00 10.09 O
|
|---|
| 463 | ATOM 165 CB ARG B 7 11.036 -1.533 8.330 1.00 12.09 C
|
|---|
| 464 | ATOM 166 CG ARG B 7 10.650 -2.506 9.443 1.00 19.08 C
|
|---|
| 465 | ATOM 167 CD ARG B 7 11.370 -3.844 9.336 1.00 23.13 C
|
|---|
| 466 | ATOM 168 NE ARG B 7 10.900 -4.799 10.344 1.00 25.55 N
|
|---|
| 467 | ATOM 169 CZ ARG B 7 11.306 -4.819 11.612 1.00 27.34 C
|
|---|
| 468 | ATOM 170 NH1 ARG B 7 12.199 -3.933 12.051 1.00 27.41 N
|
|---|
| 469 | ATOM 171 NH2 ARG B 7 10.824 -5.733 12.446 1.00 27.41 N
|
|---|
| 470 | ATOM 172 N CYS B 8 10.435 0.877 6.272 1.00 7.07 N
|
|---|
| 471 | ATOM 173 CA CYS B 8 10.946 1.854 5.324 1.00 6.59 C
|
|---|
| 472 | ATOM 174 C CYS B 8 10.511 3.261 5.752 1.00 7.18 C
|
|---|
| 473 | ATOM 175 O CYS B 8 11.305 4.207 5.726 1.00 7.11 O
|
|---|
| 474 | ATOM 176 CB CYS B 8 10.451 1.546 3.912 1.00 6.72 C
|
|---|
| 475 | ATOM 177 SG CYS B 8 11.402 2.401 2.620 1.00 8.15 S
|
|---|
| 476 | ATOM 178 N ASN B 9 9.268 3.377 6.200 1.00 6.46 N
|
|---|
| 477 | ATOM 179 CA ASN B 9 8.707 4.648 6.655 1.00 6.59 C
|
|---|
| 478 | ATOM 180 C ASN B 9 9.542 5.212 7.812 1.00 7.81 C
|
|---|
| 479 | ATOM 181 O ASN B 9 9.973 6.368 7.788 1.00 7.74 O
|
|---|
| 480 | ATOM 182 CB ASN B 9 7.254 4.417 7.099 1.00 7.47 C
|
|---|
| 481 | ATOM 183 CG ASN B 9 6.560 5.696 7.541 1.00 8.82 C
|
|---|
| 482 | ATOM 184 OD1 ASN B 9 7.034 6.390 8.436 1.00 11.25 O
|
|---|
| 483 | ATOM 185 ND2 ASN B 9 5.418 5.995 6.935 1.00 9.34 N
|
|---|
| 484 | ATOM 186 N MET B 10 9.834 4.355 8.783 1.00 7.70 N
|
|---|
| 485 | ATOM 187 CA MET B 10 10.601 4.727 9.968 1.00 9.17 C
|
|---|
| 486 | ATOM 188 C MET B 10 12.004 5.264 9.645 1.00 9.24 C
|
|---|
| 487 | ATOM 189 O MET B 10 12.534 6.117 10.366 1.00 10.68 O
|
|---|
| 488 | ATOM 190 CB MET B 10 10.702 3.508 10.892 1.00 14.14 C
|
|---|
| 489 | ATOM 191 CG MET B 10 11.067 3.806 12.339 1.00 22.03 C
|
|---|
| 490 | ATOM 192 SD MET B 10 11.261 2.286 13.327 1.00 26.90 S
|
|---|
| 491 | ATOM 193 CE MET B 10 9.824 1.391 12.848 1.00 25.69 C
|
|---|
| 492 | ATOM 194 N ASN B 11 12.597 4.774 8.559 1.00 7.60 N
|
|---|
| 493 | ATOM 195 CA ASN B 11 13.938 5.187 8.157 1.00 8.16 C
|
|---|
| 494 | ATOM 196 C ASN B 11 13.988 6.288 7.103 1.00 8.00 C
|
|---|
| 495 | ATOM 197 O ASN B 11 15.074 6.650 6.637 1.00 7.61 O
|
|---|
| 496 | ATOM 198 CB ASN B 11 14.721 3.986 7.635 1.00 11.31 C
|
|---|
| 497 | ATOM 199 CG ASN B 11 15.009 2.960 8.712 1.00 14.40 C
|
|---|
| 498 | ATOM 200 OD1 ASN B 11 15.292 3.307 9.862 1.00 19.31 O
|
|---|
| 499 | ATOM 201 ND2 ASN B 11 14.960 1.693 8.343 1.00 18.57 N
|
|---|
| 500 | ATOM 202 N ASN B 12 12.833 6.839 6.738 1.00 6.31 N
|
|---|
| 501 | ATOM 203 CA ASN B 12 12.808 7.874 5.708 1.00 6.91 C
|
|---|
| 502 | ATOM 204 C ASN B 12 11.918 9.067 5.992 1.00 6.79 C
|
|---|
| 503 | ATOM 205 O ASN B 12 10.959 9.331 5.267 1.00 7.79 O
|
|---|
| 504 | ATOM 206 CB ASN B 12 12.460 7.248 4.357 1.00 8.20 C
|
|---|
| 505 | ATOM 207 CG ASN B 12 13.594 6.420 3.811 1.00 9.07 C
|
|---|
| 506 | ATOM 208 OD1 ASN B 12 14.558 6.963 3.271 1.00 10.37 O
|
|---|
| 507 | ATOM 209 ND2 ASN B 12 13.532 5.106 4.020 1.00 8.75 N
|
|---|
| 508 | ATOM 210 N PRO B 13 12.247 9.839 7.036 1.00 6.91 N
|
|---|
| 509 | ATOM 211 CA PRO B 13 11.446 11.016 7.382 1.00 5.87 C
|
|---|
| 510 | ATOM 212 C PRO B 13 11.391 12.107 6.317 1.00 6.60 C
|
|---|
| 511 | ATOM 213 O PRO B 13 10.433 12.878 6.280 1.00 8.07 O
|
|---|
| 512 | ATOM 214 CB PRO B 13 12.116 11.524 8.659 1.00 6.57 C
|
|---|
| 513 | ATOM 215 CG PRO B 13 13.527 11.011 8.560 1.00 6.75 C
|
|---|
| 514 | ATOM 216 CD PRO B 13 13.311 9.621 8.030 1.00 7.19 C
|
|---|
| 515 | ATOM 217 N ASP B 14 12.411 12.212 5.469 1.00 6.99 N
|
|---|
| 516 | ATOM 218 CA ASP B 14 12.393 13.263 4.450 1.00 7.42 C
|
|---|
| 517 | ATOM 219 C ASP B 14 11.186 13.158 3.539 1.00 7.25 C
|
|---|
| 518 | ATOM 220 O ASP B 14 10.551 14.171 3.208 1.00 8.75 O
|
|---|
| 519 | ATOM 221 CB ASP B 14 13.668 13.249 3.606 1.00 7.65 C
|
|---|
| 520 | ATOM 222 CG ASP B 14 14.795 14.039 4.235 1.00 8.06 C
|
|---|
| 521 | ATOM 223 OD1 ASP B 14 14.745 14.299 5.461 1.00 8.44 O
|
|---|
| 522 | ATOM 224 OD2 ASP B 14 15.736 14.395 3.495 1.00 8.18 O
|
|---|
| 523 | ATOM 225 N TYR B 15 10.844 11.930 3.167 1.00 6.76 N
|
|---|
| 524 | ATOM 226 CA TYR B 15 9.716 11.709 2.277 1.00 7.87 C
|
|---|
| 525 | ATOM 227 C TYR B 15 8.451 11.156 2.922 1.00 8.68 C
|
|---|
| 526 | ATOM 228 O TYR B 15 7.354 11.396 2.415 1.00 9.92 O
|
|---|
| 527 | ATOM 229 CB TYR B 15 10.157 10.857 1.082 1.00 8.05 C
|
|---|
| 528 | ATOM 230 CG TYR B 15 11.107 11.584 0.139 1.00 8.26 C
|
|---|
| 529 | ATOM 231 CD1 TYR B 15 10.741 12.801 -0.448 1.00 9.55 C
|
|---|
| 530 | ATOM 232 CD2 TYR B 15 12.346 11.037 -0.197 1.00 9.51 C
|
|---|
| 531 | ATOM 233 CE1 TYR B 15 11.588 13.453 -1.358 1.00 10.46 C
|
|---|
| 532 | ATOM 234 CE2 TYR B 15 13.200 11.681 -1.105 1.00 11.00 C
|
|---|
| 533 | ATOM 235 CZ TYR B 15 12.809 12.884 -1.682 1.00 11.73 C
|
|---|
| 534 | ATOM 236 OH TYR B 15 13.623 13.503 -2.605 1.00 13.64 O
|
|---|
| 535 | ATOM 237 N CYS B 16 8.596 10.463 4.051 1.00 8.95 N
|
|---|
| 536 | ATOM 238 CA CYS B 16 7.453 9.883 4.764 1.00 10.63 C
|
|---|
| 537 | ATOM 239 C CYS B 16 7.082 10.666 6.041 1.00 14.58 C
|
|---|
| 538 | ATOM 240 O CYS B 16 6.158 10.212 6.753 1.00 19.13 O
|
|---|
| 539 | ATOM 241 CB CYS B 16 7.729 8.428 5.174 1.00 9.53 C
|
|---|
| 540 | ATOM 242 SG CYS B 16 8.254 7.256 3.881 1.00 7.70 S
|
|---|
| 541 | HETATM 243 N NH2 B 17 7.755 11.756 6.378 1.00 17.85 N
|
|---|
| 542 | TER 244 NH2 B 17
|
|---|
| 543 | HETATM 245 O HOH A 21 13.556 7.613 18.889 1.00 14.02 O
|
|---|
| 544 | HETATM 246 O HOH A 22 25.243 12.897 9.349 1.00 39.12 O
|
|---|
| 545 | HETATM 247 O HOH A 23 23.423 14.254 3.662 1.00 13.28 O
|
|---|
| 546 | HETATM 248 O HOH A 24 15.253 19.134 -0.684 1.00 17.96 O
|
|---|
| 547 | HETATM 249 O HOH A 25 15.590 21.240 6.015 1.00 19.65 O
|
|---|
| 548 | HETATM 250 O HOH A 26 7.373 14.089 11.742 1.00 13.22 O
|
|---|
| 549 | HETATM 251 O HOH A 35 22.939 15.380 1.187 1.00 29.57 O
|
|---|
| 550 | HETATM 252 O HOH A 36 21.356 18.391 11.377 1.00 42.30 O
|
|---|
| 551 | HETATM 253 O HOH A 37 21.432 15.367 8.032 1.00 15.22 O
|
|---|
| 552 | HETATM 254 O HOH A 39 17.691 18.986 -1.939 1.00 19.36 O
|
|---|
| 553 | HETATM 255 O HOH A 41 9.012 12.139 14.683 1.00 28.02 O
|
|---|
| 554 | HETATM 256 O HOH A 42 6.540 12.808 14.237 1.00 51.44 O
|
|---|
| 555 | HETATM 257 O HOH A 45 19.343 20.744 -0.751 1.00 38.42 O
|
|---|
| 556 | HETATM 258 O HOH A 46 21.678 18.299 1.123 1.00 32.01 O
|
|---|
| 557 | HETATM 259 O HOH A 47 24.015 7.535 4.641 1.00 30.69 O
|
|---|
| 558 | HETATM 260 O HOH A 48 19.885 4.090 6.172 1.00 37.48 O
|
|---|
| 559 | HETATM 261 O HOH A 50 21.089 13.521 0.022 1.00 48.19 O
|
|---|
| 560 | HETATM 262 O HOH A 51 20.785 19.630 3.901 1.00 51.92 O
|
|---|
| 561 | HETATM 263 O HOH A 53 17.086 7.940 19.132 1.00 19.83 O
|
|---|
| 562 | HETATM 264 O HOH A 54 16.392 5.342 19.918 1.00 34.29 O
|
|---|
| 563 | HETATM 265 O HOH A 55 23.064 4.977 2.470 1.00 45.41 O
|
|---|
| 564 | HETATM 266 O HOH A 56 20.795 8.774 -0.587 1.00 52.51 O
|
|---|
| 565 | HETATM 267 O HOH A 58 26.647 7.228 5.323 1.00 51.57 O
|
|---|
| 566 | HETATM 268 O HOH A 59 5.677 15.522 10.369 1.00 46.39 O
|
|---|
| 567 | HETATM 269 O HOH B 18 1.138 -1.560 7.296 1.00 26.89 O
|
|---|
| 568 | HETATM 270 O HOH B 19 8.474 -3.699 7.580 1.00 25.63 O
|
|---|
| 569 | HETATM 271 O HOH B 20 10.017 -3.980 5.219 1.00 26.30 O
|
|---|
| 570 | HETATM 272 O HOH B 27 6.946 12.855 8.890 1.00 23.81 O
|
|---|
| 571 | HETATM 273 O HOH B 28 3.881 2.576 7.282 1.00 12.06 O
|
|---|
| 572 | HETATM 274 O HOH B 29 7.647 5.828 11.097 1.00 22.02 O
|
|---|
| 573 | HETATM 275 O HOH B 30 9.188 15.534 1.193 1.00 9.09 O
|
|---|
| 574 | HETATM 276 O HOH B 31 8.090 -6.335 12.514 1.00 23.61 O
|
|---|
| 575 | HETATM 277 O HOH B 32 17.649 5.805 5.679 1.00 13.96 O
|
|---|
| 576 | HETATM 278 O HOH B 33 16.249 4.050 3.999 1.00 30.21 O
|
|---|
| 577 | HETATM 279 O HOH B 34 17.022 6.591 2.569 1.00 33.28 O
|
|---|
| 578 | HETATM 280 O HOH B 38 7.503 18.116 0.819 1.00 31.06 O
|
|---|
| 579 | HETATM 281 O HOH B 40 18.169 3.562 8.179 1.00 50.54 O
|
|---|
| 580 | HETATM 282 O HOH B 43 3.578 7.643 11.488 1.00 31.48 O
|
|---|
| 581 | HETATM 283 O HOH B 44 4.020 18.633 -0.325 1.00 42.88 O
|
|---|
| 582 | HETATM 284 O HOH B 49 18.213 5.204 0.610 1.00 36.59 O
|
|---|
| 583 | HETATM 285 O HOH B 52 15.431 1.837 5.542 1.00 24.84 O
|
|---|
| 584 | HETATM 286 O HOH B 57 17.652 2.846 -0.887 1.00 28.92 O
|
|---|
| 585 | CONECT 10 50
|
|---|
| 586 | CONECT 16 115
|
|---|
| 587 | CONECT 50 10
|
|---|
| 588 | CONECT 112 116
|
|---|
| 589 | CONECT 115 16
|
|---|
| 590 | CONECT 116 112
|
|---|
| 591 | CONECT 127 177
|
|---|
| 592 | CONECT 133 242
|
|---|
| 593 | CONECT 177 127
|
|---|
| 594 | CONECT 239 243
|
|---|
| 595 | CONECT 242 133
|
|---|
| 596 | CONECT 243 239
|
|---|
| 597 | MASTER 244 0 2 3 0 0 2 6 284 2 12 4
|
|---|
| 598 | END
|
|---|
![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
