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allpy: test/1kfm.pdb annotate

allpy

annotate test/1kfm.pdb @ 120:5e7851709c95

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lib::block geometrical_core completed, not tested
author boris <bnagaev@gmail.com>
date Sat, 23 Oct 2010 22:45:35 +0400
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bnagaev@120 1 HEADER MEMBRANE PROTEIN 21-NOV-01 1KFM
bnagaev@120 2 TITLE CORE SIDE-CHAIN PACKING AND BACKBONE CONFORMATION IN LPP-56
bnagaev@120 3 TITLE 2 COILED-COIL MUTANTS
bnagaev@120 4 COMPND MOL_ID: 1;
bnagaev@120 5 COMPND 2 MOLECULE: MAJOR OUTER MEMBRANE LIPOPROTEIN;
bnagaev@120 6 COMPND 3 CHAIN: A;
bnagaev@120 7 COMPND 4 SYNONYM: MUREIN-LIPOPROTEIN LPP, MUREIN-LIPOPROTEIN LPP;
bnagaev@120 8 COMPND 5 ENGINEERED: YES;
bnagaev@120 9 COMPND 6 MUTATION: YES
bnagaev@120 10 SOURCE MOL_ID: 1;
bnagaev@120 11 SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
bnagaev@120 12 SOURCE 3 ORGANISM_TAXID: 562;
bnagaev@120 13 SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
bnagaev@120 14 SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562;
bnagaev@120 15 SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID
bnagaev@120 16 KEYWDS LIPOPROTEIN, PROTEIN FOLDING, COILED COIL, HELIX CAPPING,
bnagaev@120 17 KEYWDS 2 ALANINE-ZIPPER, MEMBRANE PROTEIN
bnagaev@120 18 EXPDTA X-RAY DIFFRACTION
bnagaev@120 19 AUTHOR J.LIU,W.CAO,M.LU
bnagaev@120 20 REVDAT 2 24-FEB-09 1KFM 1 VERSN
bnagaev@120 21 REVDAT 1 28-JUN-02 1KFM 0
bnagaev@120 22 JRNL AUTH J.LIU,W.CAO,M.LU
bnagaev@120 23 JRNL TITL CORE SIDE-CHAIN PACKING AND BACKBONE CONFORMATION
bnagaev@120 24 JRNL TITL 2 IN LPP-56 COILED-COIL MUTANTS.
bnagaev@120 25 JRNL REF J.MOL.BIOL. V. 318 877 2002
bnagaev@120 26 JRNL REFN ISSN 0022-2836
bnagaev@120 27 JRNL PMID 12054830
bnagaev@120 28 JRNL DOI 10.1016/S0022-2836(02)00138-9
bnagaev@120 29 REMARK 1
bnagaev@120 30 REMARK 2
bnagaev@120 31 REMARK 2 RESOLUTION. 2.00 ANGSTROMS.
bnagaev@120 32 REMARK 3
bnagaev@120 33 REMARK 3 REFINEMENT.
bnagaev@120 34 REMARK 3 PROGRAM : CNS 1.0
bnagaev@120 35 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
bnagaev@120 36 REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,
bnagaev@120 37 REMARK 3 : READ,RICE,SIMONSON,WARREN
bnagaev@120 38 REMARK 3
bnagaev@120 39 REMARK 3 REFINEMENT TARGET : ENGH & HUBER
bnagaev@120 40 REMARK 3
bnagaev@120 41 REMARK 3 DATA USED IN REFINEMENT.
bnagaev@120 42 REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00
bnagaev@120 43 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 25.26
bnagaev@120 44 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
bnagaev@120 45 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL
bnagaev@120 46 REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL
bnagaev@120 47 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 97.8
bnagaev@120 48 REMARK 3 NUMBER OF REFLECTIONS : 2761
bnagaev@120 49 REMARK 3
bnagaev@120 50 REMARK 3 FIT TO DATA USED IN REFINEMENT.
bnagaev@120 51 REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
bnagaev@120 52 REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
bnagaev@120 53 REMARK 3 R VALUE (WORKING SET) : 0.260
bnagaev@120 54 REMARK 3 FREE R VALUE : 0.288
bnagaev@120 55 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.200
bnagaev@120 56 REMARK 3 FREE R VALUE TEST SET COUNT : 254
bnagaev@120 57 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.018
bnagaev@120 58 REMARK 3
bnagaev@120 59 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
bnagaev@120 60 REMARK 3 TOTAL NUMBER OF BINS USED : 10
bnagaev@120 61 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.00
bnagaev@120 62 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.07
bnagaev@120 63 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.00
bnagaev@120 64 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 267
bnagaev@120 65 REMARK 3 BIN R VALUE (WORKING SET) : 0.3530
bnagaev@120 66 REMARK 3 BIN FREE R VALUE : 0.3560
bnagaev@120 67 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 9.00
bnagaev@120 68 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 25
bnagaev@120 69 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.074
bnagaev@120 70 REMARK 3
bnagaev@120 71 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
bnagaev@120 72 REMARK 3 PROTEIN ATOMS : 363
bnagaev@120 73 REMARK 3 NUCLEIC ACID ATOMS : 0
bnagaev@120 74 REMARK 3 HETEROGEN ATOMS : 0
bnagaev@120 75 REMARK 3 SOLVENT ATOMS : 19
bnagaev@120 76 REMARK 3
bnagaev@120 77 REMARK 3 B VALUES.
bnagaev@120 78 REMARK 3 FROM WILSON PLOT (A**2) : 39.00
bnagaev@120 79 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 43.60
bnagaev@120 80 REMARK 3 OVERALL ANISOTROPIC B VALUE.
bnagaev@120 81 REMARK 3 B11 (A**2) : 1.61000
bnagaev@120 82 REMARK 3 B22 (A**2) : 1.61000
bnagaev@120 83 REMARK 3 B33 (A**2) : -3.21000
bnagaev@120 84 REMARK 3 B12 (A**2) : 4.24000
bnagaev@120 85 REMARK 3 B13 (A**2) : 0.00000
bnagaev@120 86 REMARK 3 B23 (A**2) : 0.00000
bnagaev@120 87 REMARK 3
bnagaev@120 88 REMARK 3 ESTIMATED COORDINATE ERROR.
bnagaev@120 89 REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.29
bnagaev@120 90 REMARK 3 ESD FROM SIGMAA (A) : 0.21
bnagaev@120 91 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00
bnagaev@120 92 REMARK 3
bnagaev@120 93 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
bnagaev@120 94 REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.31
bnagaev@120 95 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.24
bnagaev@120 96 REMARK 3
bnagaev@120 97 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
bnagaev@120 98 REMARK 3 BOND LENGTHS (A) : 0.004
bnagaev@120 99 REMARK 3 BOND ANGLES (DEGREES) : 0.90
bnagaev@120 100 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 16.10
bnagaev@120 101 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.63
bnagaev@120 102 REMARK 3
bnagaev@120 103 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED
bnagaev@120 104 REMARK 3
bnagaev@120 105 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
bnagaev@120 106 REMARK 3 MAIN-CHAIN BOND (A**2) : 1.510 ; 1.500
bnagaev@120 107 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.380 ; 2.000
bnagaev@120 108 REMARK 3 SIDE-CHAIN BOND (A**2) : 2.660 ; 2.000
bnagaev@120 109 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 4.170 ; 2.500
bnagaev@120 110 REMARK 3
bnagaev@120 111 REMARK 3 BULK SOLVENT MODELING.
bnagaev@120 112 REMARK 3 METHOD USED : FLAT MODEL
bnagaev@120 113 REMARK 3 KSOL : 0.43
bnagaev@120 114 REMARK 3 BSOL : 62.15
bnagaev@120 115 REMARK 3
bnagaev@120 116 REMARK 3 NCS MODEL : NULL
bnagaev@120 117 REMARK 3
bnagaev@120 118 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
bnagaev@120 119 REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
bnagaev@120 120 REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
bnagaev@120 121 REMARK 3
bnagaev@120 122 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM
bnagaev@120 123 REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM
bnagaev@120 124 REMARK 3 PARAMETER FILE 3 : NULL
bnagaev@120 125 REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP
bnagaev@120 126 REMARK 3 TOPOLOGY FILE 2 : WATER.TOP
bnagaev@120 127 REMARK 3 TOPOLOGY FILE 3 : NULL
bnagaev@120 128 REMARK 3
bnagaev@120 129 REMARK 3 OTHER REFINEMENT REMARKS: NULL
bnagaev@120 130 REMARK 4
bnagaev@120 131 REMARK 4 1KFM COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
bnagaev@120 132 REMARK 100
bnagaev@120 133 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-DEC-01.
bnagaev@120 134 REMARK 100 THE RCSB ID CODE IS RCSB014904.
bnagaev@120 135 REMARK 200
bnagaev@120 136 REMARK 200 EXPERIMENTAL DETAILS
bnagaev@120 137 REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
bnagaev@120 138 REMARK 200 DATE OF DATA COLLECTION : 12-OCT-01
bnagaev@120 139 REMARK 200 TEMPERATURE (KELVIN) : 95
bnagaev@120 140 REMARK 200 PH : 6.8
bnagaev@120 141 REMARK 200 NUMBER OF CRYSTALS USED : 1
bnagaev@120 142 REMARK 200
bnagaev@120 143 REMARK 200 SYNCHROTRON (Y/N) : Y
bnagaev@120 144 REMARK 200 RADIATION SOURCE : NSLS
bnagaev@120 145 REMARK 200 BEAMLINE : X25
bnagaev@120 146 REMARK 200 X-RAY GENERATOR MODEL : NULL
bnagaev@120 147 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
bnagaev@120 148 REMARK 200 WAVELENGTH OR RANGE (A) : 1.1000
bnagaev@120 149 REMARK 200 MONOCHROMATOR : GRAPHITE
bnagaev@120 150 REMARK 200 OPTICS : NULL
bnagaev@120 151 REMARK 200
bnagaev@120 152 REMARK 200 DETECTOR TYPE : CCD
bnagaev@120 153 REMARK 200 DETECTOR MANUFACTURER : BRANDEIS - B4
bnagaev@120 154 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MADNES
bnagaev@120 155 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
bnagaev@120 156 REMARK 200
bnagaev@120 157 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2761
bnagaev@120 158 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000
bnagaev@120 159 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
bnagaev@120 160 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
bnagaev@120 161 REMARK 200
bnagaev@120 162 REMARK 200 OVERALL.
bnagaev@120 163 REMARK 200 COMPLETENESS FOR RANGE (%) : 97.8
bnagaev@120 164 REMARK 200 DATA REDUNDANCY : 3.800
bnagaev@120 165 REMARK 200 R MERGE (I) : 0.04200
bnagaev@120 166 REMARK 200 R SYM (I) : NULL
bnagaev@120 167 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 17.5000
bnagaev@120 168 REMARK 200
bnagaev@120 169 REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
bnagaev@120 170 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00
bnagaev@120 171 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07
bnagaev@120 172 REMARK 200 COMPLETENESS FOR SHELL (%) : 97.0
bnagaev@120 173 REMARK 200 DATA REDUNDANCY IN SHELL : 3.90
bnagaev@120 174 REMARK 200 R MERGE FOR SHELL (I) : 0.09700
bnagaev@120 175 REMARK 200 R SYM FOR SHELL (I) : NULL
bnagaev@120 176 REMARK 200 <I/SIGMA(I)> FOR SHELL : 12.300
bnagaev@120 177 REMARK 200
bnagaev@120 178 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
bnagaev@120 179 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
bnagaev@120 180 REMARK 200 SOFTWARE USED: AMORE
bnagaev@120 181 REMARK 200 STARTING MODEL: PDB ENTRY 1EQ7
bnagaev@120 182 REMARK 200
bnagaev@120 183 REMARK 200 REMARK: NULL
bnagaev@120 184 REMARK 280
bnagaev@120 185 REMARK 280 CRYSTAL
bnagaev@120 186 REMARK 280 SOLVENT CONTENT, VS (%): NULL
bnagaev@120 187 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL
bnagaev@120 188 REMARK 280
bnagaev@120 189 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 4000, SODIUM CACODYLATE,
bnagaev@120 190 REMARK 280 AMMONIUM ACETATE, PH 6.8, VAPOR DIFFUSION, HANGING DROP AT
bnagaev@120 191 REMARK 280 293K, VAPOR DIFFUSION, HANGING DROP
bnagaev@120 192 REMARK 290
bnagaev@120 193 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
bnagaev@120 194 REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3
bnagaev@120 195 REMARK 290
bnagaev@120 196 REMARK 290 SYMOP SYMMETRY
bnagaev@120 197 REMARK 290 NNNMMM OPERATOR
bnagaev@120 198 REMARK 290 1555 X,Y,Z
bnagaev@120 199 REMARK 290 2555 -Y,X-Y,Z
bnagaev@120 200 REMARK 290 3555 -X+Y,-X,Z
bnagaev@120 201 REMARK 290 4555 X+2/3,Y+1/3,Z+1/3
bnagaev@120 202 REMARK 290 5555 -Y+2/3,X-Y+1/3,Z+1/3
bnagaev@120 203 REMARK 290 6555 -X+Y+2/3,-X+1/3,Z+1/3
bnagaev@120 204 REMARK 290 7555 X+1/3,Y+2/3,Z+2/3
bnagaev@120 205 REMARK 290 8555 -Y+1/3,X-Y+2/3,Z+2/3
bnagaev@120 206 REMARK 290 9555 -X+Y+1/3,-X+2/3,Z+2/3
bnagaev@120 207 REMARK 290
bnagaev@120 208 REMARK 290 WHERE NNN -> OPERATOR NUMBER
bnagaev@120 209 REMARK 290 MMM -> TRANSLATION VECTOR
bnagaev@120 210 REMARK 290
bnagaev@120 211 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
bnagaev@120 212 REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
bnagaev@120 213 REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
bnagaev@120 214 REMARK 290 RELATED MOLECULES.
bnagaev@120 215 REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
bnagaev@120 216 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
bnagaev@120 217 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
bnagaev@120 218 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000
bnagaev@120 219 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
bnagaev@120 220 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
bnagaev@120 221 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
bnagaev@120 222 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
bnagaev@120 223 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
bnagaev@120 224 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 18.52850
bnagaev@120 225 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 10.69743
bnagaev@120 226 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 27.30400
bnagaev@120 227 REMARK 290 SMTRY1 5 -0.500000 -0.866025 0.000000 18.52850
bnagaev@120 228 REMARK 290 SMTRY2 5 0.866025 -0.500000 0.000000 10.69743
bnagaev@120 229 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 27.30400
bnagaev@120 230 REMARK 290 SMTRY1 6 -0.500000 0.866025 0.000000 18.52850
bnagaev@120 231 REMARK 290 SMTRY2 6 -0.866025 -0.500000 0.000000 10.69743
bnagaev@120 232 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 27.30400
bnagaev@120 233 REMARK 290 SMTRY1 7 1.000000 0.000000 0.000000 0.00000
bnagaev@120 234 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 21.39487
bnagaev@120 235 REMARK 290 SMTRY3 7 0.000000 0.000000 1.000000 54.60800
bnagaev@120 236 REMARK 290 SMTRY1 8 -0.500000 -0.866025 0.000000 0.00000
bnagaev@120 237 REMARK 290 SMTRY2 8 0.866025 -0.500000 0.000000 21.39487
bnagaev@120 238 REMARK 290 SMTRY3 8 0.000000 0.000000 1.000000 54.60800
bnagaev@120 239 REMARK 290 SMTRY1 9 -0.500000 0.866025 0.000000 0.00000
bnagaev@120 240 REMARK 290 SMTRY2 9 -0.866025 -0.500000 0.000000 21.39487
bnagaev@120 241 REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 54.60800
bnagaev@120 242 REMARK 290
bnagaev@120 243 REMARK 290 REMARK: NULL
bnagaev@120 244 REMARK 300
bnagaev@120 245 REMARK 300 BIOMOLECULE: 1
bnagaev@120 246 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
bnagaev@120 247 REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
bnagaev@120 248 REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
bnagaev@120 249 REMARK 300 BURIED SURFACE AREA.
bnagaev@120 250 REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLY IS A TRIMER GENERATED FROM THE
bnagaev@120 251 REMARK 300 MONOMER BY THE THREE FOLD AXIS.
bnagaev@120 252 REMARK 350
bnagaev@120 253 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
bnagaev@120 254 REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
bnagaev@120 255 REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
bnagaev@120 256 REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
bnagaev@120 257 REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
bnagaev@120 258 REMARK 350
bnagaev@120 259 REMARK 350 BIOMOLECULE: 1
bnagaev@120 260 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC
bnagaev@120 261 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
bnagaev@120 262 REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
bnagaev@120 263 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
bnagaev@120 264 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
bnagaev@120 265 REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 55.58550
bnagaev@120 266 REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 -32.09230
bnagaev@120 267 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000
bnagaev@120 268 REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 55.58550
bnagaev@120 269 REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 32.09230
bnagaev@120 270 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000
bnagaev@120 271 REMARK 465
bnagaev@120 272 REMARK 465 MISSING RESIDUES
bnagaev@120 273 REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
bnagaev@120 274 REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
bnagaev@120 275 REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
bnagaev@120 276 REMARK 465
bnagaev@120 277 REMARK 465 M RES C SSSEQI
bnagaev@120 278 REMARK 465 SER A 1
bnagaev@120 279 REMARK 465 ALA A 52
bnagaev@120 280 REMARK 465 THR A 53
bnagaev@120 281 REMARK 465 LYS A 54
bnagaev@120 282 REMARK 465 TYR A 55
bnagaev@120 283 REMARK 465 ARG A 56
bnagaev@120 284 REMARK 470
bnagaev@120 285 REMARK 470 MISSING ATOM
bnagaev@120 286 REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
bnagaev@120 287 REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
bnagaev@120 288 REMARK 470 I=INSERTION CODE):
bnagaev@120 289 REMARK 470 M RES CSSEQI ATOMS
bnagaev@120 290 REMARK 470 ASN A 3 CG OD1 ND2
bnagaev@120 291 REMARK 470 ASP A 12 CG OD1 OD2
bnagaev@120 292 REMARK 470 GLN A 14 CG CD OE1 NE2
bnagaev@120 293 REMARK 900
bnagaev@120 294 REMARK 900 RELATED ENTRIES
bnagaev@120 295 REMARK 900 RELATED ID: 1EQ7 RELATED DB: PDB
bnagaev@120 296 REMARK 900 THE WILD TYPE PROTEIN STRUCTURE
bnagaev@120 297 REMARK 900 RELATED ID: 1JCB RELATED DB: PDB
bnagaev@120 298 REMARK 900 THE STRUCTURE OF THE SAME SEQUENCE REFINED AT A LOWER
bnagaev@120 299 REMARK 900 SOLUTION
bnagaev@120 300 REMARK 900 RELATED ID: 1KFN RELATED DB: PDB
bnagaev@120 301 REMARK 900 MUTANT OF 1EQ7
bnagaev@120 302 DBREF 1KFM A 1 56 UNP P69776 LPP_ECOLI 22 77
bnagaev@120 303 SEQADV 1KFM ALA A 30 UNP P69776 MET 51 ENGINEERED
bnagaev@120 304 SEQADV 1KFM ALA A 34 UNP P69776 VAL 55 ENGINEERED
bnagaev@120 305 SEQRES 1 A 56 SER SER ASN ALA LYS ILE ASP GLN LEU SER SER ASP VAL
bnagaev@120 306 SEQRES 2 A 56 GLN THR LEU ASN ALA LYS VAL ASP GLN LEU SER ASN ASP
bnagaev@120 307 SEQRES 3 A 56 VAL ASN ALA ALA ARG SER ASP ALA GLN ALA ALA LYS ASP
bnagaev@120 308 SEQRES 4 A 56 ASP ALA ALA ARG ALA ASN GLN ARG LEU ASP ASN MET ALA
bnagaev@120 309 SEQRES 5 A 56 THR LYS TYR ARG
bnagaev@120 310 FORMUL 2 HOH *19(H2 O)
bnagaev@120 311 HELIX 1 1 SER A 2 ASN A 50 1 49
bnagaev@120 312 CRYST1 37.057 37.057 81.912 90.00 90.00 120.00 H 3 9
bnagaev@120 313 ORIGX1 1.000000 0.000000 0.000000 0.00000
bnagaev@120 314 ORIGX2 0.000000 1.000000 0.000000 0.00000
bnagaev@120 315 ORIGX3 0.000000 0.000000 1.000000 0.00000
bnagaev@120 316 SCALE1 0.026985 0.015580 0.000000 0.00000
bnagaev@120 317 SCALE2 0.000000 0.031160 0.000000 0.00000
bnagaev@120 318 SCALE3 0.000000 0.000000 0.012208 0.00000
bnagaev@120 319 ATOM 1 N SER A 2 42.312 3.607 38.680 1.00 60.07 N
bnagaev@120 320 ATOM 2 CA SER A 2 41.475 2.912 37.661 1.00 59.34 C
bnagaev@120 321 ATOM 3 C SER A 2 40.549 3.869 36.903 1.00 58.86 C
bnagaev@120 322 ATOM 4 O SER A 2 40.011 3.520 35.855 1.00 58.04 O
bnagaev@120 323 ATOM 5 CB SER A 2 40.648 1.807 38.332 1.00 60.00 C
bnagaev@120 324 ATOM 6 OG SER A 2 40.103 2.244 39.570 1.00 60.97 O
bnagaev@120 325 ATOM 7 N ASN A 3 40.372 5.078 37.425 1.00 58.19 N
bnagaev@120 326 ATOM 8 CA ASN A 3 39.503 6.057 36.777 1.00 56.34 C
bnagaev@120 327 ATOM 9 C ASN A 3 40.091 6.553 35.456 1.00 55.52 C
bnagaev@120 328 ATOM 10 O ASN A 3 39.397 6.612 34.437 1.00 53.57 O
bnagaev@120 329 ATOM 11 CB ASN A 3 39.260 7.246 37.711 1.00 57.41 C
bnagaev@120 330 ATOM 12 N ALA A 4 41.372 6.909 35.481 1.00 54.17 N
bnagaev@120 331 ATOM 13 CA ALA A 4 42.051 7.410 34.292 1.00 53.88 C
bnagaev@120 332 ATOM 14 C ALA A 4 42.139 6.342 33.204 1.00 53.23 C
bnagaev@120 333 ATOM 15 O ALA A 4 41.975 6.635 32.021 1.00 52.43 O
bnagaev@120 334 ATOM 16 CB ALA A 4 43.438 7.900 34.660 1.00 53.56 C
bnagaev@120 335 ATOM 17 N LYS A 5 42.394 5.103 33.616 1.00 53.13 N
bnagaev@120 336 ATOM 18 CA LYS A 5 42.499 3.979 32.690 1.00 51.43 C
bnagaev@120 337 ATOM 19 C LYS A 5 41.230 3.850 31.848 1.00 50.61 C
bnagaev@120 338 ATOM 20 O LYS A 5 41.291 3.637 30.637 1.00 50.14 O
bnagaev@120 339 ATOM 21 CB LYS A 5 42.716 2.683 33.473 1.00 54.37 C
bnagaev@120 340 ATOM 22 CG LYS A 5 42.792 1.440 32.606 1.00 56.77 C
bnagaev@120 341 ATOM 23 CD LYS A 5 44.144 1.311 31.921 1.00 58.93 C
bnagaev@120 342 ATOM 24 CE LYS A 5 45.227 0.946 32.922 1.00 59.76 C
bnagaev@120 343 ATOM 25 NZ LYS A 5 46.520 0.641 32.259 1.00 61.61 N
bnagaev@120 344 ATOM 26 N ILE A 6 40.082 3.985 32.502 1.00 48.29 N
bnagaev@120 345 ATOM 27 CA ILE A 6 38.789 3.871 31.841 1.00 46.88 C
bnagaev@120 346 ATOM 28 C ILE A 6 38.462 5.063 30.940 1.00 46.99 C
bnagaev@120 347 ATOM 29 O ILE A 6 37.828 4.913 29.892 1.00 44.24 O
bnagaev@120 348 ATOM 30 CB ILE A 6 37.668 3.710 32.883 1.00 47.74 C
bnagaev@120 349 ATOM 31 CG1 ILE A 6 37.943 2.468 33.735 1.00 49.74 C
bnagaev@120 350 ATOM 32 CG2 ILE A 6 36.317 3.610 32.195 1.00 48.53 C
bnagaev@120 351 ATOM 33 CD1 ILE A 6 36.891 2.194 34.792 1.00 51.05 C
bnagaev@120 352 ATOM 34 N ASP A 7 38.881 6.255 31.339 1.00 47.06 N
bnagaev@120 353 ATOM 35 CA ASP A 7 38.592 7.404 30.504 1.00 48.63 C
bnagaev@120 354 ATOM 36 C ASP A 7 39.556 7.484 29.328 1.00 46.66 C
bnagaev@120 355 ATOM 37 O ASP A 7 39.320 8.223 28.375 1.00 47.36 O
bnagaev@120 356 ATOM 38 CB ASP A 7 38.589 8.681 31.338 1.00 51.70 C
bnagaev@120 357 ATOM 39 CG ASP A 7 37.365 8.773 32.232 1.00 53.80 C
bnagaev@120 358 ATOM 40 OD1 ASP A 7 36.232 8.751 31.700 1.00 55.73 O
bnagaev@120 359 ATOM 41 OD2 ASP A 7 37.530 8.859 33.465 1.00 57.34 O
bnagaev@120 360 ATOM 42 N GLN A 8 40.638 6.712 29.389 1.00 46.13 N
bnagaev@120 361 ATOM 43 CA GLN A 8 41.586 6.672 28.280 1.00 45.21 C
bnagaev@120 362 ATOM 44 C GLN A 8 40.928 5.727 27.273 1.00 43.76 C
bnagaev@120 363 ATOM 45 O GLN A 8 41.036 5.894 26.056 1.00 40.68 O
bnagaev@120 364 ATOM 46 CB GLN A 8 42.932 6.094 28.722 1.00 48.47 C
bnagaev@120 365 ATOM 47 CG GLN A 8 43.947 5.965 27.594 1.00 51.00 C
bnagaev@120 366 ATOM 48 CD GLN A 8 44.616 7.283 27.238 1.00 55.95 C
bnagaev@120 367 ATOM 49 OE1 GLN A 8 43.949 8.283 26.962 1.00 58.34 O
bnagaev@120 368 ATOM 50 NE2 GLN A 8 45.944 7.287 27.237 1.00 55.76 N
bnagaev@120 369 ATOM 51 N LEU A 9 40.237 4.727 27.803 1.00 41.22 N
bnagaev@120 370 ATOM 52 CA LEU A 9 39.536 3.763 26.967 1.00 42.16 C
bnagaev@120 371 ATOM 53 C LEU A 9 38.336 4.440 26.320 1.00 40.27 C
bnagaev@120 372 ATOM 54 O LEU A 9 38.118 4.297 25.124 1.00 37.87 O
bnagaev@120 373 ATOM 55 CB LEU A 9 39.070 2.574 27.801 1.00 43.31 C
bnagaev@120 374 ATOM 56 CG LEU A 9 40.186 1.733 28.418 1.00 46.66 C
bnagaev@120 375 ATOM 57 CD1 LEU A 9 39.580 0.604 29.242 1.00 47.87 C
bnagaev@120 376 ATOM 58 CD2 LEU A 9 41.073 1.184 27.313 1.00 48.08 C
bnagaev@120 377 ATOM 59 N SER A 10 37.561 5.172 27.118 1.00 41.39 N
bnagaev@120 378 ATOM 60 CA SER A 10 36.387 5.880 26.612 1.00 42.69 C
bnagaev@120 379 ATOM 61 C SER A 10 36.785 6.718 25.406 1.00 42.80 C
bnagaev@120 380 ATOM 62 O SER A 10 36.114 6.692 24.377 1.00 42.68 O
bnagaev@120 381 ATOM 63 CB SER A 10 35.799 6.795 27.689 1.00 42.81 C
bnagaev@120 382 ATOM 64 OG SER A 10 35.291 6.049 28.780 1.00 48.23 O
bnagaev@120 383 ATOM 65 N SER A 11 37.886 7.454 25.548 1.00 43.67 N
bnagaev@120 384 ATOM 66 CA SER A 11 38.411 8.301 24.485 1.00 44.33 C
bnagaev@120 385 ATOM 67 C SER A 11 38.813 7.464 23.279 1.00 43.58 C
bnagaev@120 386 ATOM 68 O SER A 11 38.421 7.767 22.158 1.00 44.57 O
bnagaev@120 387 ATOM 69 CB SER A 11 39.635 9.084 24.978 1.00 46.35 C
bnagaev@120 388 ATOM 70 OG SER A 11 39.308 9.956 26.047 1.00 50.42 O
bnagaev@120 389 ATOM 71 N ASP A 12 39.602 6.417 23.514 1.00 40.75 N
bnagaev@120 390 ATOM 72 CA ASP A 12 40.054 5.544 22.442 1.00 40.59 C
bnagaev@120 391 ATOM 73 C ASP A 12 38.878 5.010 21.637 1.00 41.09 C
bnagaev@120 392 ATOM 74 O ASP A 12 38.903 5.035 20.408 1.00 41.15 O
bnagaev@120 393 ATOM 75 CB ASP A 12 40.857 4.369 23.007 1.00 42.94 C
bnagaev@120 394 ATOM 76 N VAL A 13 37.854 4.528 22.335 1.00 39.47 N
bnagaev@120 395 ATOM 77 CA VAL A 13 36.668 3.993 21.676 1.00 39.43 C
bnagaev@120 396 ATOM 78 C VAL A 13 35.957 5.089 20.880 1.00 41.30 C
bnagaev@120 397 ATOM 79 O VAL A 13 35.424 4.829 19.804 1.00 40.94 O
bnagaev@120 398 ATOM 80 CB VAL A 13 35.674 3.396 22.702 1.00 39.55 C
bnagaev@120 399 ATOM 81 CG1 VAL A 13 34.372 2.997 22.003 1.00 39.08 C
bnagaev@120 400 ATOM 82 CG2 VAL A 13 36.296 2.189 23.389 1.00 36.36 C
bnagaev@120 401 ATOM 83 N GLN A 14 35.944 6.309 21.416 1.00 41.58 N
bnagaev@120 402 ATOM 84 CA GLN A 14 35.299 7.429 20.733 1.00 44.48 C
bnagaev@120 403 ATOM 85 C GLN A 14 36.023 7.726 19.424 1.00 44.95 C
bnagaev@120 404 ATOM 86 O GLN A 14 35.392 7.923 18.385 1.00 45.35 O
bnagaev@120 405 ATOM 87 CB GLN A 14 35.317 8.679 21.616 1.00 45.35 C
bnagaev@120 406 ATOM 88 N THR A 15 37.350 7.759 19.494 1.00 44.62 N
bnagaev@120 407 ATOM 89 CA THR A 15 38.195 8.019 18.334 1.00 46.25 C
bnagaev@120 408 ATOM 90 C THR A 15 38.013 6.932 17.284 1.00 45.71 C
bnagaev@120 409 ATOM 91 O THR A 15 37.876 7.218 16.097 1.00 44.89 O
bnagaev@120 410 ATOM 92 CB THR A 15 39.684 8.063 18.734 1.00 46.52 C
bnagaev@120 411 ATOM 93 OG1 THR A 15 39.923 9.210 19.556 1.00 49.82 O
bnagaev@120 412 ATOM 94 CG2 THR A 15 40.575 8.123 17.501 1.00 49.17 C
bnagaev@120 413 ATOM 95 N LEU A 16 38.023 5.681 17.730 1.00 45.76 N
bnagaev@120 414 ATOM 96 CA LEU A 16 37.851 4.553 16.829 1.00 45.55 C
bnagaev@120 415 ATOM 97 C LEU A 16 36.506 4.642 16.117 1.00 44.75 C
bnagaev@120 416 ATOM 98 O LEU A 16 36.411 4.381 14.918 1.00 44.17 O
bnagaev@120 417 ATOM 99 CB LEU A 16 37.947 3.240 17.608 1.00 44.90 C
bnagaev@120 418 ATOM 100 CG LEU A 16 39.320 2.982 18.232 1.00 46.75 C
bnagaev@120 419 ATOM 101 CD1 LEU A 16 39.282 1.708 19.071 1.00 45.27 C
bnagaev@120 420 ATOM 102 CD2 LEU A 16 40.364 2.875 17.128 1.00 47.83 C
bnagaev@120 421 ATOM 103 N ASN A 17 35.472 5.017 16.861 1.00 44.17 N
bnagaev@120 422 ATOM 104 CA ASN A 17 34.132 5.145 16.305 1.00 45.86 C
bnagaev@120 423 ATOM 105 C ASN A 17 34.140 6.118 15.127 1.00 45.47 C
bnagaev@120 424 ATOM 106 O ASN A 17 33.590 5.827 14.069 1.00 44.04 O
bnagaev@120 425 ATOM 107 CB ASN A 17 33.163 5.620 17.391 1.00 47.57 C
bnagaev@120 426 ATOM 108 CG ASN A 17 32.125 4.569 17.744 1.00 51.15 C
bnagaev@120 427 ATOM 109 OD1 ASN A 17 31.226 4.278 16.955 1.00 52.49 O
bnagaev@120 428 ATOM 110 ND2 ASN A 17 32.251 3.989 18.930 1.00 52.38 N
bnagaev@120 429 ATOM 111 N ALA A 18 34.787 7.262 15.316 1.00 44.71 N
bnagaev@120 430 ATOM 112 CA ALA A 18 34.886 8.276 14.277 1.00 45.40 C
bnagaev@120 431 ATOM 113 C ALA A 18 35.663 7.738 13.079 1.00 45.45 C
bnagaev@120 432 ATOM 114 O ALA A 18 35.343 8.046 11.931 1.00 44.74 O
bnagaev@120 433 ATOM 115 CB ALA A 18 35.575 9.522 14.834 1.00 45.73 C
bnagaev@120 434 ATOM 116 N LYS A 19 36.683 6.931 13.347 1.00 46.31 N
bnagaev@120 435 ATOM 117 CA LYS A 19 37.493 6.361 12.279 1.00 47.51 C
bnagaev@120 436 ATOM 118 C LYS A 19 36.738 5.310 11.484 1.00 47.31 C
bnagaev@120 437 ATOM 119 O LYS A 19 36.917 5.191 10.274 1.00 46.23 O
bnagaev@120 438 ATOM 120 CB LYS A 19 38.768 5.730 12.840 1.00 47.96 C
bnagaev@120 439 ATOM 121 CG LYS A 19 39.934 6.693 12.979 1.00 50.40 C
bnagaev@120 440 ATOM 122 CD LYS A 19 41.240 5.945 13.205 1.00 52.41 C
bnagaev@120 441 ATOM 123 CE LYS A 19 41.520 4.961 12.077 1.00 54.42 C
bnagaev@120 442 ATOM 124 NZ LYS A 19 41.508 5.614 10.736 1.00 56.90 N
bnagaev@120 443 ATOM 125 N VAL A 20 35.904 4.537 12.169 1.00 47.77 N
bnagaev@120 444 ATOM 126 CA VAL A 20 35.139 3.496 11.503 1.00 48.20 C
bnagaev@120 445 ATOM 127 C VAL A 20 33.965 4.070 10.710 1.00 49.23 C
bnagaev@120 446 ATOM 128 O VAL A 20 33.608 3.538 9.662 1.00 50.16 O
bnagaev@120 447 ATOM 129 CB VAL A 20 34.624 2.453 12.515 1.00 48.43 C
bnagaev@120 448 ATOM 130 CG1 VAL A 20 33.819 1.385 11.796 1.00 47.98 C
bnagaev@120 449 ATOM 131 CG2 VAL A 20 35.803 1.807 13.235 1.00 47.79 C
bnagaev@120 450 ATOM 132 N ASP A 21 33.365 5.149 11.202 1.00 49.97 N
bnagaev@120 451 ATOM 133 CA ASP A 21 32.246 5.768 10.490 1.00 52.04 C
bnagaev@120 452 ATOM 134 C ASP A 21 32.723 6.359 9.172 1.00 51.81 C
bnagaev@120 453 ATOM 135 O ASP A 21 32.095 6.172 8.130 1.00 52.11 O
bnagaev@120 454 ATOM 136 CB ASP A 21 31.603 6.887 11.314 1.00 53.33 C
bnagaev@120 455 ATOM 137 CG ASP A 21 30.743 6.366 12.445 1.00 53.82 C
bnagaev@120 456 ATOM 138 OD1 ASP A 21 30.223 5.234 12.328 1.00 56.51 O
bnagaev@120 457 ATOM 139 OD2 ASP A 21 30.573 7.101 13.443 1.00 53.35 O
bnagaev@120 458 ATOM 140 N GLN A 22 33.835 7.082 9.227 1.00 51.30 N
bnagaev@120 459 ATOM 141 CA GLN A 22 34.384 7.702 8.033 1.00 50.82 C
bnagaev@120 460 ATOM 142 C GLN A 22 34.934 6.675 7.049 1.00 48.21 C
bnagaev@120 461 ATOM 143 O GLN A 22 34.896 6.891 5.835 1.00 47.01 O
bnagaev@120 462 ATOM 144 CB GLN A 22 35.446 8.727 8.426 1.00 54.14 C
bnagaev@120 463 ATOM 145 CG GLN A 22 34.921 10.167 8.457 1.00 57.62 C
bnagaev@120 464 ATOM 146 CD GLN A 22 33.443 10.267 8.827 1.00 59.96 C
bnagaev@120 465 ATOM 147 OE1 GLN A 22 33.014 9.777 9.872 1.00 63.15 O
bnagaev@120 466 ATOM 148 NE2 GLN A 22 32.662 10.910 7.966 1.00 63.03 N
bnagaev@120 467 ATOM 149 N LEU A 23 35.423 5.551 7.566 1.00 45.76 N
bnagaev@120 468 ATOM 150 CA LEU A 23 35.926 4.501 6.696 1.00 45.96 C
bnagaev@120 469 ATOM 151 C LEU A 23 34.750 3.838 5.988 1.00 43.79 C
bnagaev@120 470 ATOM 152 O LEU A 23 34.894 3.321 4.884 1.00 43.43 O
bnagaev@120 471 ATOM 153 CB LEU A 23 36.712 3.466 7.496 1.00 46.72 C
bnagaev@120 472 ATOM 154 CG LEU A 23 38.094 3.950 7.942 1.00 48.26 C
bnagaev@120 473 ATOM 155 CD1 LEU A 23 38.787 2.868 8.758 1.00 47.77 C
bnagaev@120 474 ATOM 156 CD2 LEU A 23 38.920 4.318 6.714 1.00 46.82 C
bnagaev@120 475 ATOM 157 N SER A 24 33.585 3.857 6.631 1.00 42.94 N
bnagaev@120 476 ATOM 158 CA SER A 24 32.383 3.282 6.038 1.00 42.28 C
bnagaev@120 477 ATOM 159 C SER A 24 31.976 4.141 4.843 1.00 40.69 C
bnagaev@120 478 ATOM 160 O SER A 24 31.543 3.631 3.810 1.00 39.67 O
bnagaev@120 479 ATOM 161 CB SER A 24 31.242 3.250 7.054 1.00 44.10 C
bnagaev@120 480 ATOM 162 OG SER A 24 30.014 2.946 6.415 1.00 48.70 O
bnagaev@120 481 ATOM 163 N ASN A 25 32.112 5.451 4.991 1.00 39.26 N
bnagaev@120 482 ATOM 164 CA ASN A 25 31.778 6.353 3.904 1.00 40.49 C
bnagaev@120 483 ATOM 165 C ASN A 25 32.795 6.149 2.782 1.00 39.83 C
bnagaev@120 484 ATOM 166 O ASN A 25 32.444 6.172 1.610 1.00 37.83 O
bnagaev@120 485 ATOM 167 CB ASN A 25 31.797 7.806 4.381 1.00 42.50 C
bnagaev@120 486 ATOM 168 CG ASN A 25 30.641 8.128 5.302 1.00 45.67 C
bnagaev@120 487 ATOM 169 OD1 ASN A 25 29.493 7.797 5.009 1.00 46.05 O
bnagaev@120 488 ATOM 170 ND2 ASN A 25 30.935 8.785 6.418 1.00 47.21 N
bnagaev@120 489 ATOM 171 N ASP A 26 34.054 5.939 3.145 1.00 39.55 N
bnagaev@120 490 ATOM 172 CA ASP A 26 35.086 5.716 2.139 1.00 40.30 C
bnagaev@120 491 ATOM 173 C ASP A 26 34.869 4.390 1.410 1.00 37.74 C
bnagaev@120 492 ATOM 174 O ASP A 26 35.082 4.309 0.204 1.00 35.43 O
bnagaev@120 493 ATOM 175 CB ASP A 26 36.478 5.727 2.775 1.00 44.72 C
bnagaev@120 494 ATOM 176 CG ASP A 26 36.971 7.130 3.080 1.00 50.45 C
bnagaev@120 495 ATOM 177 OD1 ASP A 26 36.960 7.975 2.159 1.00 53.88 O
bnagaev@120 496 ATOM 178 OD2 ASP A 26 37.377 7.387 4.233 1.00 52.42 O
bnagaev@120 497 ATOM 179 N VAL A 27 34.441 3.361 2.141 1.00 35.55 N
bnagaev@120 498 ATOM 180 CA VAL A 27 34.202 2.045 1.544 1.00 36.56 C
bnagaev@120 499 ATOM 181 C VAL A 27 33.005 2.091 0.593 1.00 35.90 C
bnagaev@120 500 ATOM 182 O VAL A 27 33.039 1.514 -0.491 1.00 37.45 O
bnagaev@120 501 ATOM 183 CB VAL A 27 33.909 0.970 2.610 1.00 36.68 C
bnagaev@120 502 ATOM 184 CG1 VAL A 27 33.630 -0.358 1.927 1.00 41.01 C
bnagaev@120 503 ATOM 185 CG2 VAL A 27 35.079 0.837 3.571 1.00 39.39 C
bnagaev@120 504 ATOM 186 N ASN A 28 31.946 2.764 1.018 1.00 34.91 N
bnagaev@120 505 ATOM 187 CA ASN A 28 30.748 2.893 0.205 1.00 35.95 C
bnagaev@120 506 ATOM 188 C ASN A 28 31.104 3.580 -1.100 1.00 34.85 C
bnagaev@120 507 ATOM 189 O ASN A 28 30.644 3.174 -2.173 1.00 36.34 O
bnagaev@120 508 ATOM 190 CB ASN A 28 29.686 3.711 0.939 1.00 37.60 C
bnagaev@120 509 ATOM 191 CG ASN A 28 28.419 3.858 0.132 1.00 39.88 C
bnagaev@120 510 ATOM 192 OD1 ASN A 28 27.678 2.900 -0.041 1.00 43.47 O
bnagaev@120 511 ATOM 193 ND2 ASN A 28 28.176 5.058 -0.384 1.00 39.87 N
bnagaev@120 512 ATOM 194 N ALA A 29 31.930 4.617 -1.001 1.00 34.21 N
bnagaev@120 513 ATOM 195 CA ALA A 29 32.384 5.385 -2.154 1.00 33.85 C
bnagaev@120 514 ATOM 196 C ALA A 29 33.282 4.571 -3.088 1.00 34.90 C
bnagaev@120 515 ATOM 197 O ALA A 29 33.186 4.688 -4.308 1.00 33.29 O
bnagaev@120 516 ATOM 198 CB ALA A 29 33.123 6.634 -1.683 1.00 37.33 C
bnagaev@120 517 ATOM 199 N ALA A 30 34.152 3.744 -2.516 1.00 33.35 N
bnagaev@120 518 ATOM 200 CA ALA A 30 35.049 2.923 -3.313 1.00 33.37 C
bnagaev@120 519 ATOM 201 C ALA A 30 34.256 1.822 -4.024 1.00 32.85 C
bnagaev@120 520 ATOM 202 O ALA A 30 34.575 1.435 -5.142 1.00 32.73 O
bnagaev@120 521 ATOM 203 CB ALA A 30 36.119 2.309 -2.417 1.00 34.29 C
bnagaev@120 522 ATOM 204 N ARG A 31 33.225 1.326 -3.350 1.00 33.09 N
bnagaev@120 523 ATOM 205 CA ARG A 31 32.352 0.279 -3.874 1.00 34.88 C
bnagaev@120 524 ATOM 206 C ARG A 31 31.584 0.814 -5.077 1.00 34.81 C
bnagaev@120 525 ATOM 207 O ARG A 31 31.509 0.165 -6.121 1.00 31.90 O
bnagaev@120 526 ATOM 208 CB ARG A 31 31.377 -0.151 -2.776 1.00 38.41 C
bnagaev@120 527 ATOM 209 CG ARG A 31 30.360 -1.220 -3.163 1.00 45.28 C
bnagaev@120 528 ATOM 210 CD ARG A 31 31.023 -2.512 -3.618 1.00 49.37 C
bnagaev@120 529 ATOM 211 NE ARG A 31 30.524 -3.675 -2.888 1.00 54.07 N
bnagaev@120 530 ATOM 212 CZ ARG A 31 30.868 -3.976 -1.640 1.00 56.62 C
bnagaev@120 531 ATOM 213 NH1 ARG A 31 31.719 -3.199 -0.981 1.00 57.34 N
bnagaev@120 532 ATOM 214 NH2 ARG A 31 30.361 -5.052 -1.049 1.00 56.69 N
bnagaev@120 533 ATOM 215 N SER A 32 31.013 2.002 -4.909 1.00 33.90 N
bnagaev@120 534 ATOM 216 CA SER A 32 30.247 2.670 -5.955 1.00 35.56 C
bnagaev@120 535 ATOM 217 C SER A 32 31.120 2.996 -7.157 1.00 34.71 C
bnagaev@120 536 ATOM 218 O SER A 32 30.707 2.810 -8.301 1.00 35.10 O
bnagaev@120 537 ATOM 219 CB SER A 32 29.635 3.964 -5.411 1.00 37.93 C
bnagaev@120 538 ATOM 220 OG SER A 32 29.066 4.727 -6.464 1.00 44.88 O
bnagaev@120 539 ATOM 221 N ASP A 33 32.321 3.498 -6.886 1.00 34.12 N
bnagaev@120 540 ATOM 222 CA ASP A 33 33.277 3.851 -7.923 1.00 33.50 C
bnagaev@120 541 ATOM 223 C ASP A 33 33.671 2.628 -8.739 1.00 30.86 C
bnagaev@120 542 ATOM 224 O ASP A 33 33.718 2.685 -9.964 1.00 28.64 O
bnagaev@120 543 ATOM 225 CB ASP A 33 34.544 4.451 -7.298 1.00 37.87 C
bnagaev@120 544 ATOM 226 CG ASP A 33 34.457 5.955 -7.109 1.00 44.46 C
bnagaev@120 545 ATOM 227 OD1 ASP A 33 35.173 6.479 -6.227 1.00 47.30 O
bnagaev@120 546 ATOM 228 OD2 ASP A 33 33.690 6.612 -7.846 1.00 47.59 O
bnagaev@120 547 ATOM 229 N ALA A 34 33.983 1.535 -8.041 1.00 29.75 N
bnagaev@120 548 ATOM 230 CA ALA A 34 34.403 0.297 -8.689 1.00 28.95 C
bnagaev@120 549 ATOM 231 C ALA A 34 33.304 -0.303 -9.540 1.00 29.61 C
bnagaev@120 550 ATOM 232 O ALA A 34 33.571 -0.831 -10.609 1.00 28.52 O
bnagaev@120 551 ATOM 233 CB ALA A 34 34.866 -0.722 -7.634 1.00 28.79 C
bnagaev@120 552 ATOM 234 N GLN A 35 32.065 -0.234 -9.066 1.00 30.14 N
bnagaev@120 553 ATOM 235 CA GLN A 35 30.945 -0.783 -9.818 1.00 31.01 C
bnagaev@120 554 ATOM 236 C GLN A 35 30.721 0.025 -11.084 1.00 30.43 C
bnagaev@120 555 ATOM 237 O GLN A 35 30.402 -0.523 -12.140 1.00 30.85 O
bnagaev@120 556 ATOM 238 CB GLN A 35 29.671 -0.774 -8.957 1.00 34.91 C
bnagaev@120 557 ATOM 239 CG GLN A 35 28.410 -1.149 -9.712 1.00 41.40 C
bnagaev@120 558 ATOM 240 CD GLN A 35 28.482 -2.533 -10.322 1.00 44.71 C
bnagaev@120 559 ATOM 241 OE1 GLN A 35 28.688 -3.524 -9.621 1.00 48.25 O
bnagaev@120 560 ATOM 242 NE2 GLN A 35 28.311 -2.609 -11.638 1.00 48.49 N
bnagaev@120 561 ATOM 243 N ALA A 36 30.887 1.336 -10.970 1.00 29.99 N
bnagaev@120 562 ATOM 244 CA ALA A 36 30.714 2.240 -12.101 1.00 30.24 C
bnagaev@120 563 ATOM 245 C ALA A 36 31.797 2.009 -13.165 1.00 30.30 C
bnagaev@120 564 ATOM 246 O ALA A 36 31.531 2.117 -14.364 1.00 28.28 O
bnagaev@120 565 ATOM 247 CB ALA A 36 30.756 3.686 -11.615 1.00 30.72 C
bnagaev@120 566 ATOM 248 N ALA A 37 33.011 1.699 -12.713 1.00 29.05 N
bnagaev@120 567 ATOM 249 CA ALA A 37 34.148 1.439 -13.604 1.00 28.75 C
bnagaev@120 568 ATOM 250 C ALA A 37 33.922 0.106 -14.319 1.00 30.11 C
bnagaev@120 569 ATOM 251 O ALA A 37 34.205 -0.048 -15.511 1.00 31.18 O
bnagaev@120 570 ATOM 252 CB ALA A 37 35.425 1.368 -12.791 1.00 28.91 C
bnagaev@120 571 ATOM 253 N LYS A 38 33.420 -0.859 -13.562 1.00 31.44 N
bnagaev@120 572 ATOM 254 CA LYS A 38 33.118 -2.184 -14.093 1.00 33.07 C
bnagaev@120 573 ATOM 255 C LYS A 38 32.077 -2.074 -15.201 1.00 33.89 C
bnagaev@120 574 ATOM 256 O LYS A 38 32.221 -2.689 -16.251 1.00 31.59 O
bnagaev@120 575 ATOM 257 CB LYS A 38 32.598 -3.089 -12.970 1.00 36.11 C
bnagaev@120 576 ATOM 258 CG LYS A 38 32.088 -4.443 -13.441 1.00 39.89 C
bnagaev@120 577 ATOM 259 CD LYS A 38 31.918 -5.410 -12.281 1.00 43.43 C
bnagaev@120 578 ATOM 260 CE LYS A 38 33.261 -5.746 -11.649 1.00 46.83 C
bnagaev@120 579 ATOM 261 NZ LYS A 38 34.175 -6.451 -12.600 1.00 51.45 N
bnagaev@120 580 ATOM 262 N ASP A 39 31.026 -1.288 -14.969 1.00 34.16 N
bnagaev@120 581 ATOM 263 CA ASP A 39 29.979 -1.120 -15.972 1.00 36.44 C
bnagaev@120 582 ATOM 264 C ASP A 39 30.487 -0.361 -17.191 1.00 34.93 C
bnagaev@120 583 ATOM 265 O ASP A 39 30.101 -0.656 -18.316 1.00 35.49 O
bnagaev@120 584 ATOM 266 CB ASP A 39 28.771 -0.366 -15.402 1.00 40.22 C
bnagaev@120 585 ATOM 267 CG ASP A 39 28.091 -1.113 -14.272 1.00 44.54 C
bnagaev@120 586 ATOM 268 OD1 ASP A 39 28.036 -2.357 -14.332 1.00 45.42 O
bnagaev@120 587 ATOM 269 OD2 ASP A 39 27.601 -0.448 -13.333 1.00 48.38 O
bnagaev@120 588 ATOM 270 N ASP A 40 31.334 0.634 -16.978 1.00 32.52 N
bnagaev@120 589 ATOM 271 CA ASP A 40 31.844 1.386 -18.118 1.00 33.96 C
bnagaev@120 590 ATOM 272 C ASP A 40 32.784 0.514 -18.950 1.00 29.85 C
bnagaev@120 591 ATOM 273 O ASP A 40 32.785 0.606 -20.175 1.00 30.45 O
bnagaev@120 592 ATOM 274 CB ASP A 40 32.572 2.657 -17.670 1.00 33.83 C
bnagaev@120 593 ATOM 275 CG ASP A 40 32.507 3.757 -18.714 1.00 38.98 C
bnagaev@120 594 ATOM 276 OD1 ASP A 40 33.467 4.544 -18.820 1.00 39.61 O
bnagaev@120 595 ATOM 277 OD2 ASP A 40 31.485 3.845 -19.430 1.00 39.46 O
bnagaev@120 596 ATOM 278 N ALA A 41 33.577 -0.327 -18.289 1.00 28.33 N
bnagaev@120 597 ATOM 279 CA ALA A 41 34.505 -1.220 -18.993 1.00 29.44 C
bnagaev@120 598 ATOM 280 C ALA A 41 33.719 -2.287 -19.760 1.00 29.65 C
bnagaev@120 599 ATOM 281 O ALA A 41 34.131 -2.723 -20.838 1.00 25.38 O
bnagaev@120 600 ATOM 282 CB ALA A 41 35.487 -1.886 -17.998 1.00 28.58 C
bnagaev@120 601 ATOM 283 N ALA A 42 32.577 -2.693 -19.210 1.00 29.79 N
bnagaev@120 602 ATOM 284 CA ALA A 42 31.722 -3.679 -19.870 1.00 29.99 C
bnagaev@120 603 ATOM 285 C ALA A 42 31.124 -3.032 -21.119 1.00 29.67 C
bnagaev@120 604 ATOM 286 O ALA A 42 30.977 -3.680 -22.150 1.00 30.55 O
bnagaev@120 605 ATOM 287 CB ALA A 42 30.589 -4.134 -18.922 1.00 31.05 C
bnagaev@120 606 ATOM 288 N ARG A 43 30.766 -1.754 -21.016 1.00 29.90 N
bnagaev@120 607 ATOM 289 CA ARG A 43 30.186 -1.039 -22.149 1.00 30.25 C
bnagaev@120 608 ATOM 290 C ARG A 43 31.216 -0.941 -23.269 1.00 30.40 C
bnagaev@120 609 ATOM 291 O ARG A 43 30.903 -1.215 -24.431 1.00 29.29 O
bnagaev@120 610 ATOM 292 CB ARG A 43 29.734 0.362 -21.736 1.00 32.82 C
bnagaev@120 611 ATOM 293 CG ARG A 43 29.095 1.171 -22.861 1.00 38.97 C
bnagaev@120 612 ATOM 294 CD ARG A 43 28.414 2.435 -22.333 1.00 43.64 C
bnagaev@120 613 ATOM 295 NE ARG A 43 29.366 3.463 -21.917 1.00 46.30 N
bnagaev@120 614 ATOM 296 CZ ARG A 43 29.737 4.491 -22.674 1.00 47.66 C
bnagaev@120 615 ATOM 297 NH1 ARG A 43 29.236 4.640 -23.891 1.00 49.20 N
bnagaev@120 616 ATOM 298 NH2 ARG A 43 30.615 5.372 -22.216 1.00 49.54 N
bnagaev@120 617 ATOM 299 N ALA A 44 32.437 -0.538 -22.916 1.00 27.85 N
bnagaev@120 618 ATOM 300 CA ALA A 44 33.516 -0.424 -23.893 1.00 25.52 C
bnagaev@120 619 ATOM 301 C ALA A 44 33.687 -1.749 -24.644 1.00 25.35 C
bnagaev@120 620 ATOM 302 O ALA A 44 33.705 -1.772 -25.876 1.00 25.31 O
bnagaev@120 621 ATOM 303 CB ALA A 44 34.810 -0.040 -23.187 1.00 27.00 C
bnagaev@120 622 ATOM 304 N ASN A 45 33.802 -2.847 -23.900 1.00 25.21 N
bnagaev@120 623 ATOM 305 CA ASN A 45 33.975 -4.174 -24.488 1.00 28.03 C
bnagaev@120 624 ATOM 306 C ASN A 45 32.794 -4.676 -25.317 1.00 31.35 C
bnagaev@120 625 ATOM 307 O ASN A 45 32.978 -5.496 -26.217 1.00 31.78 O
bnagaev@120 626 ATOM 308 CB ASN A 45 34.335 -5.198 -23.401 1.00 28.51 C
bnagaev@120 627 ATOM 309 CG ASN A 45 35.805 -5.154 -23.034 1.00 29.39 C
bnagaev@120 628 ATOM 310 OD1 ASN A 45 36.666 -5.276 -23.905 1.00 27.21 O
bnagaev@120 629 ATOM 311 ND2 ASN A 45 36.105 -4.979 -21.745 1.00 27.56 N
bnagaev@120 630 ATOM 312 N GLN A 46 31.588 -4.198 -25.017 1.00 32.93 N
bnagaev@120 631 ATOM 313 CA GLN A 46 30.413 -4.590 -25.787 1.00 34.22 C
bnagaev@120 632 ATOM 314 C GLN A 46 30.409 -3.812 -27.092 1.00 34.72 C
bnagaev@120 633 ATOM 315 O GLN A 46 30.024 -4.337 -28.141 1.00 33.44 O
bnagaev@120 634 ATOM 316 CB GLN A 46 29.127 -4.298 -25.018 1.00 34.64 C
bnagaev@120 635 ATOM 317 CG GLN A 46 28.912 -5.200 -23.834 1.00 35.58 C
bnagaev@120 636 ATOM 318 CD GLN A 46 27.608 -4.911 -23.136 1.00 40.25 C
bnagaev@120 637 ATOM 319 OE1 GLN A 46 26.839 -4.057 -23.572 1.00 42.15 O
bnagaev@120 638 ATOM 320 NE2 GLN A 46 27.346 -5.623 -22.050 1.00 40.60 N
bnagaev@120 639 ATOM 321 N ARG A 47 30.824 -2.550 -27.023 1.00 33.13 N
bnagaev@120 640 ATOM 322 CA ARG A 47 30.892 -1.718 -28.216 1.00 33.01 C
bnagaev@120 641 ATOM 323 C ARG A 47 31.976 -2.285 -29.126 1.00 32.83 C
bnagaev@120 642 ATOM 324 O ARG A 47 31.872 -2.206 -30.350 1.00 36.05 O
bnagaev@120 643 ATOM 325 CB ARG A 47 31.212 -0.272 -27.844 1.00 34.84 C
bnagaev@120 644 ATOM 326 CG ARG A 47 30.115 0.414 -27.043 1.00 33.35 C
bnagaev@120 645 ATOM 327 CD ARG A 47 30.581 1.771 -26.503 1.00 33.10 C
bnagaev@120 646 ATOM 328 NE ARG A 47 30.690 2.802 -27.532 1.00 33.84 N
bnagaev@120 647 ATOM 329 CZ ARG A 47 31.206 4.006 -27.316 1.00 35.12 C
bnagaev@120 648 ATOM 330 NH1 ARG A 47 31.668 4.320 -26.110 1.00 33.52 N
bnagaev@120 649 ATOM 331 NH2 ARG A 47 31.228 4.909 -28.289 1.00 35.65 N
bnagaev@120 650 ATOM 332 N LEU A 48 33.016 -2.859 -28.528 1.00 31.40 N
bnagaev@120 651 ATOM 333 CA LEU A 48 34.084 -3.467 -29.311 1.00 33.40 C
bnagaev@120 652 ATOM 334 C LEU A 48 33.563 -4.745 -29.988 1.00 37.46 C
bnagaev@120 653 ATOM 335 O LEU A 48 33.895 -5.014 -31.138 1.00 35.92 O
bnagaev@120 654 ATOM 336 CB LEU A 48 35.303 -3.767 -28.424 1.00 30.58 C
bnagaev@120 655 ATOM 337 CG LEU A 48 36.201 -2.540 -28.166 1.00 25.20 C
bnagaev@120 656 ATOM 338 CD1 LEU A 48 37.058 -2.718 -26.928 1.00 24.86 C
bnagaev@120 657 ATOM 339 CD2 LEU A 48 37.054 -2.301 -29.389 1.00 25.54 C
bnagaev@120 658 ATOM 340 N ASP A 49 32.728 -5.515 -29.292 1.00 41.22 N
bnagaev@120 659 ATOM 341 CA ASP A 49 32.180 -6.745 -29.877 1.00 45.82 C
bnagaev@120 660 ATOM 342 C ASP A 49 31.339 -6.444 -31.122 1.00 48.43 C
bnagaev@120 661 ATOM 343 O ASP A 49 31.357 -7.204 -32.083 1.00 50.16 O
bnagaev@120 662 ATOM 344 CB ASP A 49 31.301 -7.511 -28.870 1.00 46.21 C
bnagaev@120 663 ATOM 345 CG ASP A 49 32.038 -7.878 -27.588 1.00 45.77 C
bnagaev@120 664 ATOM 346 OD1 ASP A 49 33.257 -8.140 -27.640 1.00 45.29 O
bnagaev@120 665 ATOM 347 OD2 ASP A 49 31.381 -7.920 -26.525 1.00 48.05 O
bnagaev@120 666 ATOM 348 N ASN A 50 30.600 -5.338 -31.099 1.00 51.36 N
bnagaev@120 667 ATOM 349 CA ASN A 50 29.750 -4.958 -32.228 1.00 54.22 C
bnagaev@120 668 ATOM 350 C ASN A 50 30.526 -4.365 -33.401 1.00 56.53 C
bnagaev@120 669 ATOM 351 O ASN A 50 29.926 -3.888 -34.362 1.00 57.22 O
bnagaev@120 670 ATOM 352 CB ASN A 50 28.688 -3.940 -31.793 1.00 53.30 C
bnagaev@120 671 ATOM 353 CG ASN A 50 27.768 -4.470 -30.710 1.00 54.57 C
bnagaev@120 672 ATOM 354 OD1 ASN A 50 27.692 -5.674 -30.477 1.00 52.96 O
bnagaev@120 673 ATOM 355 ND2 ASN A 50 27.049 -3.565 -30.052 1.00 53.24 N
bnagaev@120 674 ATOM 356 N MET A 51 31.852 -4.392 -33.317 1.00 59.27 N
bnagaev@120 675 ATOM 357 CA MET A 51 32.710 -3.852 -34.367 1.00 61.71 C
bnagaev@120 676 ATOM 358 C MET A 51 33.513 -4.949 -35.064 1.00 63.20 C
bnagaev@120 677 ATOM 359 O MET A 51 33.678 -4.859 -36.304 1.00 63.80 O
bnagaev@120 678 ATOM 360 CB MET A 51 33.669 -2.818 -33.775 1.00 62.63 C
bnagaev@120 679 ATOM 361 CG MET A 51 33.003 -1.543 -33.289 1.00 62.77 C
bnagaev@120 680 ATOM 362 SD MET A 51 34.125 -0.511 -32.325 1.00 64.74 S
bnagaev@120 681 ATOM 363 CE MET A 51 34.951 0.417 -33.612 1.00 64.43 C
bnagaev@120 682 TER 364 MET A 51
bnagaev@120 683 HETATM 365 O HOH A 101 34.416 5.502 -16.830 1.00 29.24 O
bnagaev@120 684 HETATM 366 O HOH A 102 30.472 7.513 0.591 1.00 49.24 O
bnagaev@120 685 HETATM 367 O HOH A 103 27.525 3.114 -25.644 1.00 56.16 O
bnagaev@120 686 HETATM 368 O HOH A 104 28.569 -2.607 -6.031 1.00 45.36 O
bnagaev@120 687 HETATM 369 O HOH A 105 27.836 2.865 -9.227 1.00 45.75 O
bnagaev@120 688 HETATM 370 O HOH A 106 33.267 8.867 2.127 1.00 50.17 O
bnagaev@120 689 HETATM 371 O HOH A 107 33.675 11.473 11.688 1.00 73.66 O
bnagaev@120 690 HETATM 372 O HOH A 108 30.240 7.202 -5.938 1.00 62.20 O
bnagaev@120 691 HETATM 373 O HOH A 109 43.925 9.173 31.092 1.00 55.68 O
bnagaev@120 692 HETATM 374 O HOH A 110 29.476 -1.870 -37.048 1.00 60.54 O
bnagaev@120 693 HETATM 375 O HOH A 111 29.249 0.902 -34.659 1.00 75.07 O
bnagaev@120 694 HETATM 376 O HOH A 112 29.495 -6.357 -38.035 1.00 57.74 O
bnagaev@120 695 HETATM 377 O HOH A 113 29.195 -6.956 -10.085 1.00 67.78 O
bnagaev@120 696 HETATM 378 O HOH A 114 34.238 8.752 -16.472 1.00 54.88 O
bnagaev@120 697 HETATM 379 O HOH A 115 27.405 -2.086 -18.861 1.00 46.59 O
bnagaev@120 698 HETATM 380 O HOH A 116 27.808 5.914 -26.134 1.00 64.75 O
bnagaev@120 699 HETATM 381 O HOH A 117 42.868 10.845 27.475 1.00 65.08 O
bnagaev@120 700 HETATM 382 O HOH A 118 33.398 6.030 24.246 1.00 62.29 O
bnagaev@120 701 HETATM 383 O HOH A 119 33.766 10.898 24.101 1.00 63.79 O
bnagaev@120 702 MASTER 273 0 0 1 0 0 0 6 382 1 0 5
bnagaev@120 703 END