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HEADER DEOXYRIBONUCLEIC ACID 31-MAR-96 257D
TITLE ALTERNATING AND NON-ALTERNATING DG-DC HEXANUCLEOTIDES
TITLE 2 CRYSTALLIZE AS CANONICAL A-DNA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*GP*CP*CP*GP*GP*C)-3');
COMPND 3 CHAIN: A, B
SOURCE MOL_ID: 1
KEYWDS A-DNA, DOUBLE HELIX, MODIFIED, DEOXYRIBONUCLEIC ACID
EXPDTA X-RAY DIFFRACTION
AUTHOR B.H.MOOERS,G.P.SCHROTH,W.W.BAXTER,P.S.HO
REVDAT 1 11-JUN-96 257D 0
JRNL AUTH B.H.MOOERS,G.P.SCHROTH,W.W.BAXTER,P.S.HO
JRNL TITL ALTERNATING AND NON-ALTERNATING DG-DC
JRNL TITL 2 HEXANUCLEOTIDES CRYSTALLIZE AS CANONICAL A-DNA
JRNL REF J.MOL.BIOL. V. 249 772 1995
JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 0070
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. 2.30 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.3
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.0
REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.0
REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL
REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL
REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 78.8
REMARK 3 NUMBER OF REFLECTIONS : 929
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : NULL
REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
REMARK 3 R VALUE (WORKING SET) : 0.164
REMARK 3 FREE R VALUE : 0.161
REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT : NULL
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : NULL
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL
REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL
REMARK 3 BIN R VALUE (WORKING SET) : NULL
REMARK 3 BIN FREE R VALUE : NULL
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 0
REMARK 3 NUCLEIC ACID ATOMS : 240
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 22
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.25
REMARK 3 ESD FROM SIGMAA (A) : 0.3
REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL
REMARK 3
REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL
REMARK 3 ESD FROM C-V SIGMAA (A) : NULL
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.018
REMARK 3 BOND ANGLES (DEGREES) : 3.9
REMARK 3 DIHEDRAL ANGLES (DEGREES) : 34.3
REMARK 3 IMPROPER ANGLES (DEGREES) : 1.52
REMARK 3
REMARK 3 ISOTROPIC THERMAL MODEL : NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL
REMARK 3
REMARK 3 NCS MODEL : NULL
REMARK 3
REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
REMARK 3
REMARK 3 PARAMETER FILE 1 : NULL
REMARK 3 TOPOLOGY FILE 1 : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 6
REMARK 6 **********************************************************
REMARK 6 * THIS ENTRY HAS BEEN REPROCESSED BY THE NUCLEIC ACID *
REMARK 6 * DATABASE AT RUTGERS UNIVERSITY ON 8-DEC-1997 IN *
REMARK 6 * COMPLIANCE WITH THE PROTEIN DATA BANK FORMAT V. 2.2, *
REMARK 6 * 16-DEC-1996. REMARKS 7-99 ARE NONSTANDARD PDB REMARKS *
REMARK 6 * THAT HAVE NOT BEEN MODIFIED BY THE NDB. *
REMARK 6 **********************************************************
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE
REMARK 100 ON 03-APR-1996.
REMARK 100 THE NDB ID CODE IS ADF073.
REMARK 105
REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS
REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY
REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING
REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*.
REMARK 106
REMARK 106 THE HYDROGEN BONDS BETWEEN BASE PAIRS IN THIS ENTRY FOLLOW
REMARK 106 THE CONVENTIONAL WATSON-CRICK HYDROGEN BONDING PATTERN.
REMARK 106 THEY HAVE NOT BEEN PRESENTED ON *CONECT* RECORDS IN THIS
REMARK 106 ENTRY.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 01-MAR-1994
REMARK 200 TEMPERATURE (KELVIN) : NULL
REMARK 200 PH : 7.0
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : SEALED TUBE
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.54
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : DIFFRACTOMETER
REMARK 200 DETECTOR MANUFACTURER : SIEMENS P4
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XSCANS
REMARK 200 DATA SCALING SOFTWARE : NULL
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 1344
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.1
REMARK 200 RESOLUTION RANGE LOW (A) : 30.0
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.0
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 80.4
REMARK 200 DATA REDUNDANCY : NULL
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): NULL
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS:
REMARK 280 CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED MPD,
REMARK 280 NA CACODYLATE, SPERMINE, MGCL2.
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,1/2+Z
REMARK 290 3555 -X,Y,1/2-Z
REMARK 290 4555 X,-Y,-Z
REMARK 290 5555 1/2+X,1/2+Y,Z
REMARK 290 6555 1/2-X,1/2-Y,1/2+Z
REMARK 290 7555 1/2-X,1/2+Y,1/2-Z
REMARK 290 8555 1/2+X,1/2-Y,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 19.55500
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 19.55500
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 19.55000
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 22.77500
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 19.55000
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 22.77500
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 19.55500
REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 19.55000
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 22.77500
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 19.55500
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 19.55000
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 22.77500
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
DBREF 257D A 1 6 NDB ADF073 ADF073 1 6
DBREF 257D B 7 12 NDB ADF073 ADF073 7 12
SEQRES 1 A 6 G C C G G C
SEQRES 1 B 6 G C C G G C
FORMUL 3 HOH *22(H2 O1)
CRYST1 39.100 45.550 39.110 90.00 90.00 90.00 C 2 2 21 8
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.025575 0.000000 0.000000 0.00000
SCALE2 0.000000 0.021954 0.000000 0.00000
SCALE3 0.000000 0.000000 0.025569 0.00000
ATOM 1 O5* G A 1 21.792 12.500 3.537 1.00 31.64 O
ATOM 2 C5* G A 1 22.682 13.476 2.978 1.00 24.29 C
ATOM 3 C4* G A 1 22.533 13.651 1.467 1.00 19.62 C
ATOM 4 O4* G A 1 22.772 12.419 0.798 1.00 19.82 O
ATOM 5 C3* G A 1 21.197 14.142 1.000 1.00 18.01 C
ATOM 6 O3* G A 1 21.229 15.561 0.914 1.00 21.74 O
ATOM 7 C2* G A 1 21.285 13.658 -0.398 1.00 21.16 C
ATOM 8 C1* G A 1 21.918 12.304 -0.335 1.00 19.11 C
ATOM 9 N9 G A 1 20.923 11.239 -0.225 1.00 18.27 N
ATOM 10 C8 G A 1 20.584 10.519 0.876 1.00 21.99 C
ATOM 11 N7 G A 1 19.642 9.626 0.714 1.00 22.92 N
ATOM 12 C5 G A 1 19.323 9.766 -0.628 1.00 17.35 C
ATOM 13 C6 G A 1 18.353 9.074 -1.376 1.00 15.43 C
ATOM 14 O6 G A 1 17.559 8.210 -1.018 1.00 10.90 O
ATOM 15 N1 G A 1 18.361 9.517 -2.696 1.00 18.37 N
ATOM 16 C2 G A 1 19.178 10.492 -3.190 1.00 16.23 C
ATOM 17 N2 G A 1 19.043 10.779 -4.471 1.00 9.48 N
ATOM 18 N3 G A 1 20.093 11.170 -2.490 1.00 16.23 N
ATOM 19 C4 G A 1 20.103 10.746 -1.219 1.00 16.41 C
ATOM 20 P C A 2 19.941 16.527 0.714 1.00 25.42 P
ATOM 21 O1P C A 2 18.846 16.040 1.595 1.00 26.20 O
ATOM 22 O2P C A 2 20.416 17.911 0.774 1.00 25.56 O
ATOM 23 O5* C A 2 19.443 16.315 -0.763 1.00 20.99 O
ATOM 24 C5* C A 2 20.057 17.022 -1.840 1.00 16.49 C
ATOM 25 C4* C A 2 19.286 16.697 -3.059 1.00 16.89 C
ATOM 26 O4* C A 2 19.366 15.302 -3.244 1.00 17.78 O
ATOM 27 C3* C A 2 17.794 16.967 -2.919 1.00 17.27 C
ATOM 28 O3* C A 2 17.501 18.329 -3.190 1.00 22.90 O
ATOM 29 C2* C A 2 17.326 16.100 -4.028 1.00 15.99 C
ATOM 30 C1* C A 2 18.103 14.843 -3.777 1.00 14.55 C
ATOM 31 N1 C A 2 17.419 13.839 -2.927 1.00 12.04 N
ATOM 32 C2 C A 2 16.514 12.989 -3.509 1.00 13.06 C
ATOM 33 O2 C A 2 16.251 13.064 -4.711 1.00 10.93 O
ATOM 34 N3 C A 2 15.884 12.063 -2.729 1.00 9.42 N
ATOM 35 C4 C A 2 16.146 11.972 -1.407 1.00 10.45 C
ATOM 36 N4 C A 2 15.575 10.986 -0.679 1.00 3.34 N
ATOM 37 C5 C A 2 17.067 12.886 -0.780 1.00 12.58 C
ATOM 38 C6 C A 2 17.664 13.777 -1.593 1.00 11.02 C
ATOM 39 P C A 3 16.230 19.090 -2.571 1.00 25.15 P
ATOM 40 O1P C A 3 16.219 18.763 -1.123 1.00 28.89 O
ATOM 41 O2P C A 3 16.304 20.500 -3.014 1.00 22.24 O
ATOM 42 O5* C A 3 14.940 18.383 -3.245 1.00 22.52 O
ATOM 43 C5* C A 3 14.682 18.545 -4.670 1.00 23.39 C
ATOM 44 C4* C A 3 13.688 17.536 -5.275 1.00 20.31 C
ATOM 45 O4* C A 3 14.103 16.195 -5.041 1.00 21.42 O
ATOM 46 C3* C A 3 12.363 17.591 -4.636 1.00 18.05 C
ATOM 47 O3* C A 3 11.598 18.664 -5.141 1.00 19.90 O
ATOM 48 C2* C A 3 11.801 16.317 -5.070 1.00 17.49 C
ATOM 49 C1* C A 3 12.949 15.401 -4.784 1.00 19.08 C
ATOM 50 N1 C A 3 12.945 14.784 -3.428 1.00 16.63 N
ATOM 51 C2 C A 3 12.173 13.673 -3.207 1.00 16.90 C
ATOM 52 O2 C A 3 11.438 13.190 -4.066 1.00 20.03 O
ATOM 53 N3 C A 3 12.197 13.074 -2.007 1.00 15.72 N
ATOM 54 C4 C A 3 12.933 13.570 -1.028 1.00 18.99 C
ATOM 55 N4 C A 3 12.830 12.978 0.161 1.00 23.18 N
ATOM 56 C5 C A 3 13.751 14.721 -1.219 1.00 18.94 C
ATOM 57 C6 C A 3 13.718 15.288 -2.436 1.00 17.69 C
ATOM 58 P G A 4 10.610 19.440 -4.105 1.00 21.15 P
ATOM 59 O1P G A 4 11.276 19.573 -2.796 1.00 15.49 O
ATOM 60 O2P G A 4 10.081 20.635 -4.787 1.00 24.66 O
ATOM 61 O5* G A 4 9.461 18.343 -3.992 1.00 19.13 O
ATOM 62 C5* G A 4 8.517 18.214 -5.077 1.00 14.51 C
ATOM 63 C4* G A 4 7.496 17.186 -4.719 1.00 11.41 C
ATOM 64 O4* G A 4 8.255 16.057 -4.474 1.00 13.03 O
ATOM 65 C3* G A 4 6.808 17.401 -3.373 1.00 11.98 C
ATOM 66 O3* G A 4 5.654 18.206 -3.500 1.00 14.01 O
ATOM 67 C2* G A 4 6.322 16.054 -3.115 1.00 14.25 C
ATOM 68 C1* G A 4 7.538 15.295 -3.519 1.00 13.22 C
ATOM 69 N9 G A 4 8.334 15.032 -2.349 1.00 10.77 N
ATOM 70 C8 G A 4 9.476 15.625 -1.909 1.00 11.30 C
ATOM 71 N7 G A 4 9.984 15.039 -0.847 1.00 11.85 N
ATOM 72 C5 G A 4 9.070 13.998 -0.583 1.00 8.25 C
ATOM 73 C6 G A 4 9.053 12.981 0.419 1.00 10.11 C
ATOM 74 O6 G A 4 9.855 12.731 1.316 1.00 15.45 O
ATOM 75 N1 G A 4 7.937 12.144 0.300 1.00 3.27 N
ATOM 76 C2 G A 4 6.999 12.261 -0.652 1.00 3.16 C
ATOM 77 N2 G A 4 6.025 11.403 -0.630 1.00 3.14 N
ATOM 78 N3 G A 4 6.980 13.161 -1.616 1.00 4.09 N
ATOM 79 C4 G A 4 8.051 13.995 -1.502 1.00 7.59 C
ATOM 80 P G A 5 5.020 19.004 -2.292 1.00 16.36 P
ATOM 81 O1P G A 5 6.083 19.685 -1.496 1.00 9.52 O
ATOM 82 O2P G A 5 3.925 19.794 -2.898 1.00 14.36 O
ATOM 83 O5* G A 5 4.367 17.813 -1.427 1.00 10.97 O
ATOM 84 C5* G A 5 3.066 17.343 -1.810 1.00 10.01 C
ATOM 85 C4* G A 5 2.634 16.222 -0.939 1.00 7.39 C
ATOM 86 O4* G A 5 3.793 15.408 -0.864 1.00 10.04 O
ATOM 87 C3* G A 5 2.431 16.540 0.509 1.00 4.74 C
ATOM 88 O3* G A 5 1.157 17.089 0.786 1.00 6.56 O
ATOM 89 C2* G A 5 2.471 15.150 1.032 1.00 2.31 C
ATOM 90 C1* G A 5 3.648 14.646 0.297 1.00 3.07 C
ATOM 91 N9 G A 5 4.825 14.856 1.072 1.00 3.47 N
ATOM 92 C8 G A 5 5.906 15.690 0.918 1.00 8.13 C
ATOM 93 N7 G A 5 6.883 15.453 1.776 1.00 8.41 N
ATOM 94 C5 G A 5 6.370 14.378 2.541 1.00 7.18 C
ATOM 95 C6 G A 5 6.925 13.610 3.625 1.00 9.46 C
ATOM 96 O6 G A 5 7.986 13.707 4.228 1.00 12.70 O
ATOM 97 N1 G A 5 6.059 12.611 4.039 1.00 5.17 N
ATOM 98 C2 G A 5 4.820 12.399 3.517 1.00 6.99 C
ATOM 99 N2 G A 5 4.094 11.414 3.968 1.00 4.75 N
ATOM 100 N3 G A 5 4.249 13.079 2.563 1.00 7.94 N
ATOM 101 C4 G A 5 5.104 14.041 2.117 1.00 6.28 C
ATOM 102 P C A 6 0.975 18.356 1.814 1.00 14.36 P
ATOM 103 O1P C A 6 2.259 19.052 2.094 1.00 15.11 O
ATOM 104 O2P C A 6 -0.193 19.158 1.344 1.00 9.88 O
ATOM 105 O5* C A 6 0.687 17.593 3.200 1.00 11.84 O
ATOM 106 C5* C A 6 -0.482 16.877 3.594 1.00 13.98 C
ATOM 107 C4* C A 6 -0.103 15.871 4.657 1.00 14.43 C
ATOM 108 O4* C A 6 1.103 15.266 4.192 1.00 15.49 O
ATOM 109 C3* C A 6 0.367 16.366 5.968 1.00 12.15 C
ATOM 110 O3* C A 6 -0.678 16.687 6.846 1.00 21.52 O
ATOM 111 C2* C A 6 0.998 15.167 6.481 1.00 11.86 C
ATOM 112 C1* C A 6 1.790 14.735 5.311 1.00 8.41 C
ATOM 113 N1 C A 6 3.175 15.107 5.419 1.00 6.67 N
ATOM 114 C2 C A 6 3.974 14.413 6.295 1.00 5.52 C
ATOM 115 O2 C A 6 3.579 13.465 6.996 1.00 5.85 O
ATOM 116 N3 C A 6 5.261 14.776 6.358 1.00 5.68 N
ATOM 117 C4 C A 6 5.765 15.735 5.631 1.00 7.78 C
ATOM 118 N4 C A 6 7.083 15.913 5.677 1.00 8.35 N
ATOM 119 C5 C A 6 4.961 16.495 4.766 1.00 7.43 C
ATOM 120 C6 C A 6 3.672 16.120 4.685 1.00 9.69 C
TER 121 C A 6
ATOM 122 O5* G B 7 12.591 9.117 11.223 1.00 30.15 O
ATOM 123 C5* G B 7 12.096 8.549 12.439 1.00 20.13 C
ATOM 124 C4* G B 7 10.610 8.767 12.559 1.00 16.39 C
ATOM 125 O4* G B 7 10.251 10.140 12.714 1.00 18.57 O
ATOM 126 C3* G B 7 9.871 8.272 11.342 1.00 17.52 C
ATOM 127 O3* G B 7 9.728 6.860 11.395 1.00 17.58 O
ATOM 128 C2* G B 7 8.548 8.957 11.569 1.00 19.24 C
ATOM 129 C1* G B 7 8.964 10.359 12.041 1.00 15.86 C
ATOM 130 N9 G B 7 9.071 11.376 10.964 1.00 9.00 N
ATOM 131 C8 G B 7 10.136 12.145 10.663 1.00 8.89 C
ATOM 132 N7 G B 7 9.962 13.049 9.747 1.00 10.96 N
ATOM 133 C5 G B 7 8.647 12.861 9.383 1.00 9.94 C
ATOM 134 C6 G B 7 7.847 13.536 8.428 1.00 11.45 C
ATOM 135 O6 G B 7 8.099 14.450 7.666 1.00 14.48 O
ATOM 136 N1 G B 7 6.576 13.076 8.373 1.00 12.43 N
ATOM 137 C2 G B 7 6.105 12.090 9.152 1.00 15.69 C
ATOM 138 N2 G B 7 4.817 11.878 9.072 1.00 16.27 N
ATOM 139 N3 G B 7 6.820 11.382 10.037 1.00 17.88 N
ATOM 140 C4 G B 7 8.084 11.835 10.109 1.00 11.47 C
ATOM 141 P C B 8 9.901 5.989 10.071 1.00 16.44 P
ATOM 142 O1P C B 8 10.938 6.630 9.217 1.00 17.17 O
ATOM 143 O2P C B 8 9.986 4.584 10.468 1.00 17.17 O
ATOM 144 O5* C B 8 8.500 6.215 9.386 1.00 14.57 O
ATOM 145 C5* C B 8 7.322 5.844 10.103 1.00 10.73 C
ATOM 146 C4* C B 8 6.096 6.365 9.386 1.00 13.19 C
ATOM 147 O4* C B 8 6.031 7.787 9.381 1.00 15.15 O
ATOM 148 C3* C B 8 6.165 6.009 7.952 1.00 11.73 C
ATOM 149 O3* C B 8 5.730 4.692 7.769 1.00 19.05 O
ATOM 150 C2* C B 8 5.240 6.990 7.355 1.00 11.32 C
ATOM 151 C1* C B 8 5.655 8.205 8.082 1.00 11.74 C
ATOM 152 N1 C B 8 6.717 8.994 7.457 1.00 9.77 N
ATOM 153 C2 C B 8 6.339 9.961 6.614 1.00 11.78 C
ATOM 154 O2 C B 8 5.169 10.062 6.248 1.00 13.52 O
ATOM 155 N3 C B 8 7.261 10.832 6.170 1.00 7.64 N
ATOM 156 C4 C B 8 8.518 10.739 6.537 1.00 10.15 C
ATOM 157 N4 C B 8 9.362 11.714 6.169 1.00 14.60 N
ATOM 158 C5 C B 8 8.959 9.670 7.341 1.00 9.63 C
ATOM 159 C6 C B 8 8.010 8.843 7.786 1.00 11.22 C
ATOM 160 P C B 9 6.342 3.813 6.592 1.00 20.02 P
ATOM 161 O1P C B 9 7.815 3.838 6.606 1.00 17.93 O
ATOM 162 O2P C B 9 5.626 2.516 6.588 1.00 23.95 O
ATOM 163 O5* C B 9 5.861 4.700 5.339 1.00 23.24 O
ATOM 164 C5* C B 9 4.513 4.521 4.847 1.00 23.25 C
ATOM 165 C4* C B 9 4.225 5.409 3.648 1.00 20.82 C
ATOM 166 O4* C B 9 4.412 6.786 3.990 1.00 23.95 O
ATOM 167 C3* C B 9 5.142 5.178 2.506 1.00 17.69 C
ATOM 168 O3* C B 9 4.774 4.026 1.759 1.00 23.20 O
ATOM 169 C2* C B 9 4.795 6.399 1.747 1.00 18.53 C
ATOM 170 C1* C B 9 4.790 7.456 2.798 1.00 18.21 C
ATOM 171 N1 C B 9 6.084 8.127 2.892 1.00 12.68 N
ATOM 172 C2 C B 9 6.271 9.261 2.166 1.00 11.21 C
ATOM 173 O2 C B 9 5.460 9.606 1.304 1.00 13.95 O
ATOM 174 N3 C B 9 7.378 9.965 2.334 1.00 6.13 N
ATOM 175 C4 C B 9 8.348 9.514 3.126 1.00 11.28 C
ATOM 176 N4 C B 9 9.487 10.220 3.186 1.00 14.28 N
ATOM 177 C5 C B 9 8.207 8.323 3.865 1.00 8.60 C
ATOM 178 C6 C B 9 7.041 7.683 3.719 1.00 12.21 C
ATOM 179 P G B 10 5.747 3.440 0.591 1.00 25.09 P
ATOM 180 O1P G B 10 7.152 3.483 1.078 1.00 23.79 O
ATOM 181 O2P G B 10 5.176 2.170 0.086 1.00 26.94 O
ATOM 182 O5* G B 10 5.694 4.549 -0.559 1.00 25.79 O
ATOM 183 C5* G B 10 4.712 4.665 -1.587 1.00 20.28 C
ATOM 184 C4* G B 10 5.144 5.769 -2.554 1.00 18.63 C
ATOM 185 O4* G B 10 5.329 6.961 -1.832 1.00 18.18 O
ATOM 186 C3* G B 10 6.532 5.609 -3.157 1.00 17.52 C
ATOM 187 O3* G B 10 6.614 4.640 -4.170 1.00 17.91 O
ATOM 188 C2* G B 10 6.680 6.948 -3.730 1.00 16.83 C
ATOM 189 C1* G B 10 6.276 7.750 -2.537 1.00 16.93 C
ATOM 190 N9 G B 10 7.462 8.038 -1.749 1.00 14.09 N
ATOM 191 C8 G B 10 7.951 7.438 -0.636 1.00 15.32 C
ATOM 192 N7 G B 10 9.073 7.955 -0.206 1.00 17.00 N
ATOM 193 C5 G B 10 9.330 8.990 -1.134 1.00 20.47 C
ATOM 194 C6 G B 10 10.403 9.973 -1.235 1.00 24.06 C
ATOM 195 O6 G B 10 11.374 10.220 -0.510 1.00 27.62 O
ATOM 196 N1 G B 10 10.227 10.804 -2.331 1.00 21.28 N
ATOM 197 C2 G B 10 9.190 10.730 -3.180 1.00 18.38 C
ATOM 198 N2 G B 10 9.157 11.604 -4.141 1.00 19.44 N
ATOM 199 N3 G B 10 8.196 9.872 -3.122 1.00 20.53 N
ATOM 200 C4 G B 10 8.334 9.035 -2.073 1.00 17.31 C
ATOM 201 P G B 11 8.019 4.030 -4.607 1.00 21.43 P
ATOM 202 O1P G B 11 8.953 3.877 -3.457 1.00 21.70 O
ATOM 203 O2P G B 11 7.690 2.846 -5.420 1.00 18.19 O
ATOM 204 O5* G B 11 8.587 5.235 -5.498 1.00 16.80 O
ATOM 205 C5* G B 11 8.136 5.529 -6.826 1.00 16.51 C
ATOM 206 C4* G B 11 9.056 6.528 -7.452 1.00 13.44 C
ATOM 207 O4* G B 11 9.010 7.615 -6.574 1.00 14.46 O
ATOM 208 C3* G B 11 10.498 6.056 -7.388 1.00 12.70 C
ATOM 209 O3* G B 11 10.804 5.249 -8.504 1.00 15.21 O
ATOM 210 C2* G B 11 11.128 7.373 -7.516 1.00 14.79 C
ATOM 211 C1* G B 11 10.314 8.189 -6.550 1.00 11.81 C
ATOM 212 N9 G B 11 10.987 8.137 -5.259 1.00 9.91 N
ATOM 213 C8 G B 11 10.811 7.306 -4.194 1.00 11.03 C
ATOM 214 N7 G B 11 11.673 7.530 -3.211 1.00 10.38 N
ATOM 215 C5 G B 11 12.440 8.621 -3.667 1.00 7.87 C
ATOM 216 C6 G B 11 13.550 9.364 -3.072 1.00 10.31 C
ATOM 217 O6 G B 11 14.155 9.205 -2.023 1.00 6.82 O
ATOM 218 N1 G B 11 14.027 10.387 -3.891 1.00 9.50 N
ATOM 219 C2 G B 11 13.513 10.674 -5.109 1.00 7.64 C
ATOM 220 N2 G B 11 14.053 11.660 -5.788 1.00 4.71 N
ATOM 221 N3 G B 11 12.503 10.025 -5.682 1.00 8.15 N
ATOM 222 C4 G B 11 12.015 9.004 -4.911 1.00 8.12 C
ATOM 223 P C B 12 12.165 4.419 -8.729 1.00 12.10 P
ATOM 224 O1P C B 12 12.496 3.546 -7.568 1.00 10.28 O
ATOM 225 O2P C B 12 11.968 3.803 -10.044 1.00 19.66 O
ATOM 226 O5* C B 12 13.301 5.581 -8.939 1.00 12.45 O
ATOM 227 C5* C B 12 13.693 6.083 -10.235 1.00 8.40 C
ATOM 228 C4* C B 12 14.874 6.981 -10.063 1.00 10.65 C
ATOM 229 O4* C B 12 14.552 7.800 -8.948 1.00 15.14 O
ATOM 230 C3* C B 12 16.137 6.354 -9.606 1.00 12.50 C
ATOM 231 O3* C B 12 16.896 5.729 -10.643 1.00 15.36 O
ATOM 232 C2* C B 12 16.806 7.526 -8.948 1.00 10.23 C
ATOM 233 C1* C B 12 15.696 8.138 -8.149 1.00 12.69 C
ATOM 234 N1 C B 12 15.558 7.758 -6.709 1.00 15.07 N
ATOM 235 C2 C B 12 16.332 8.377 -5.745 1.00 11.21 C
ATOM 236 O2 C B 12 17.059 9.344 -5.976 1.00 7.19 O
ATOM 237 N3 C B 12 16.233 7.934 -4.481 1.00 10.33 N
ATOM 238 C4 C B 12 15.408 6.957 -4.134 1.00 15.20 C
ATOM 239 N4 C B 12 15.392 6.521 -2.859 1.00 18.10 N
ATOM 240 C5 C B 12 14.552 6.367 -5.088 1.00 14.40 C
ATOM 241 C6 C B 12 14.692 6.783 -6.347 1.00 12.47 C
TER 242 C B 12
HETATM 243 O HOH 13 8.244 18.460 0.187 1.00 9.92 O
HETATM 244 O HOH 14 21.336 14.031 -5.822 1.00 50.04 O
HETATM 245 O HOH 15 3.381 8.019 10.608 1.00 60.91 O
HETATM 246 O HOH 16 15.343 2.967 -12.193 1.00 8.06 O
HETATM 247 O HOH 17 18.415 19.858 2.269 1.00 2.96 O
HETATM 248 O HOH 18 6.654 19.189 5.492 1.00 17.06 O
HETATM 249 O HOH 19 10.536 15.023 3.876 1.00 33.08 O
HETATM 250 O HOH 20 2.166 11.450 9.748 1.00 75.15 O
HETATM 251 O HOH 21 8.872 16.989 1.978 1.00 15.94 O
HETATM 252 O HOH 22 16.538 6.548 1.290 1.00 47.26 O
HETATM 253 O HOH 23 6.414 19.032 2.477 1.00 29.84 O
HETATM 254 O HOH 24 20.804 21.929 1.589 1.00 29.25 O
HETATM 255 O HOH 25 15.527 4.576 -0.876 1.00 28.16 O
HETATM 256 O HOH 26 21.416 20.879 -1.208 1.00 56.70 O
HETATM 257 O HOH 27 11.996 9.956 8.125 1.00 54.15 O
HETATM 258 O HOH 28 8.413 19.319 -2.330 1.00 18.65 O
HETATM 259 O HOH 29 14.450 1.936 -5.882 1.00 64.03 O
HETATM 260 O HOH 30 12.466 6.513 -0.182 1.00 46.30 O
HETATM 261 O HOH 31 10.784 14.911 7.133 1.00 77.64 O
HETATM 262 O HOH 32 11.887 17.588 -0.085 1.00 55.01 O
HETATM 263 O HOH 33 17.275 3.072 -10.083 1.00 43.53 O
HETATM 264 O HOH 34 11.596 22.287 -5.817 1.00 35.56 O
MASTER 214 0 0 0 0 0 0 6 262 2 0 2
END
După convertirea (cu pdb2vrml) în format VRML o captură de ecran arată ca în figura următoare.
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| Fig. 4. Imagine 3D a acidului dexoxiribonucleic obţinută prin convertirea fişierului PDB anterior în VRML cu programul pdb2vrml vizualizată cu MSIE şi capturată cu funcţia PrintScreen a Windows şi prelucrată apoi cu MSPaint. |
© Cornel Mironel Niculae, 2003-
12-Jan-2012
