USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 hydrogens (0 hets) HEADER DNA 26-JUN-96 1UQA TITLE SELF-COMPLEMENTARY DNA 5'-D(CATATG)2, NMR, MINIMIZED TITLE 2 AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*AP*TP*AP*TP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: IN 10 MM SODIUM PHOSPHATE BUFFER AT 10 DEG. COMPND 6 CELSIUS, 4.4 MM DOUBLE STRANDED CONCENTRATION SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS DEOXYRIBONUCLEIC ACID, DNA EXPDTA SOLUTION NMR AUTHOR S.L.LAM,S.C.F.AU-YEUNG REVDAT 3 24-FEB-09 1UQA 1 VERSN REVDAT 2 01-APR-03 1UQA 1 JRNL REVDAT 1 27-JAN-97 1UQA 0 JRNL AUTH S.L.LAM,S.C.AU-YEUNG JRNL TITL SEQUENCE-SPECIFIC LOCAL STRUCTURAL VARIATIONS IN JRNL TITL 2 SOLUTION STRUCTURES OF D(CGXX'CG)2 AND D(CAXX'TG)2 JRNL TITL 3 SELF-COMPLEMENTARY DEOXYRIBONUCLEIC ACIDS. JRNL REF J.MOL.BIOL. V. 266 745 1997 JRNL REFN ISSN 0022-2836 JRNL PMID 9102467 JRNL DOI 10.1006/JMBI.1996.0783 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER 4.0 REMARK 3 AUTHORS : PEARLMAN,CASE,CALDWELL,SEIBEL,SINGH,WEINER, REMARK 3 KOLLMAN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1UQA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283 REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: IN 10 MM SODIUM PHOSPHATE BUFFER AT 10 DEGREES CELSIUS, REMARK 210 4.4 MM DOUBLE STRANDED CONCENTRATION REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 DC A 1 O4' - C4' - C3' ANGL. DEV. = 4.2 DEGREES REMARK 500 DC A 1 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 DT A 3 C3' - C2' - C1' ANGL. DEV. = -5.7 DEGREES REMARK 500 DT A 3 O4' - C1' - C2' ANGL. DEV. = 3.8 DEGREES REMARK 500 DT A 3 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 DT A 5 O4' - C4' - C3' ANGL. DEV. = 8.7 DEGREES REMARK 500 DT A 5 C5' - C4' - O4' ANGL. DEV. = 6.8 DEGREES REMARK 500 DT A 5 C4' - C3' - C2' ANGL. DEV. = -4.8 DEGREES REMARK 500 DG A 6 O4' - C4' - C3' ANGL. DEV. = 5.6 DEGREES REMARK 500 DC B 7 O4' - C4' - C3' ANGL. DEV. = 4.3 DEGREES REMARK 500 DC B 7 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 DT B 9 C3' - C2' - C1' ANGL. DEV. = -5.7 DEGREES REMARK 500 DT B 9 O4' - C1' - C2' ANGL. DEV. = 3.7 DEGREES REMARK 500 DT B 9 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 DT B 11 O4' - C4' - C3' ANGL. DEV. = 8.8 DEGREES REMARK 500 DT B 11 C5' - C4' - O4' ANGL. DEV. = 6.7 DEGREES REMARK 500 DT B 11 C4' - C3' - C2' ANGL. DEV. = -4.8 DEGREES REMARK 500 DG B 12 O4' - C4' - C3' ANGL. DEV. = 5.5 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 DA A 2 0.12 SIDE_CHAIN REMARK 500 DT A 3 0.08 SIDE_CHAIN REMARK 500 DA A 4 0.11 SIDE_CHAIN REMARK 500 DT A 5 0.08 SIDE_CHAIN REMARK 500 DG A 6 0.10 SIDE_CHAIN REMARK 500 DA B 8 0.12 SIDE_CHAIN REMARK 500 DT B 9 0.08 SIDE_CHAIN REMARK 500 DA B 10 0.11 SIDE_CHAIN REMARK 500 DT B 11 0.08 SIDE_CHAIN REMARK 500 DG B 12 0.10 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BUF RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1UQB RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1UQC RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1UQD RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1UQE RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1UQF RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1UQG RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE DBREF 1UQA A 1 6 PDB 1UQA 1UQA 1 6 DBREF 1UQA B 7 12 PDB 1UQA 1UQA 7 12 SEQRES 1 A 6 DC DA DT DA DT DG SEQRES 1 B 6 DC DA DT DA DT DG CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DC O5' : rot 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl 150:sc= -0.231 (180deg=-0.231) USER MOD Single : A 5 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 6 DG O3' : rot 180:sc= 0 USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -0.281 (180deg=-0.281) USER MOD Single : B 11 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 12 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 -0.314 -9.241 -5.813 1.00 0.00 O ATOM 2 C5' DC A 1 0.789 -9.980 -6.293 1.00 0.00 C ATOM 3 C4' DC A 1 2.029 -9.091 -6.451 1.00 0.00 C ATOM 4 O4' DC A 1 1.805 -8.125 -7.462 1.00 0.00 O ATOM 5 C3' DC A 1 2.467 -8.403 -5.144 1.00 0.00 C ATOM 6 O3' DC A 1 3.878 -8.483 -5.021 1.00 0.00 O ATOM 7 C2' DC A 1 1.997 -6.945 -5.441 1.00 0.00 C ATOM 8 C1' DC A 1 2.157 -6.861 -6.952 1.00 0.00 C ATOM 9 N1 DC A 1 1.249 -5.790 -7.428 1.00 0.00 N ATOM 10 C2 DC A 1 1.775 -4.524 -7.663 1.00 0.00 C ATOM 11 O2 DC A 1 2.985 -4.317 -7.634 1.00 0.00 O ATOM 12 N3 DC A 1 0.927 -3.486 -7.899 1.00 0.00 N ATOM 13 C4 DC A 1 -0.395 -3.676 -7.880 1.00 0.00 C ATOM 14 N4 DC A 1 -1.177 -2.624 -8.093 1.00 0.00 N ATOM 15 C5 DC A 1 -0.968 -4.953 -7.576 1.00 0.00 C ATOM 16 C6 DC A 1 -0.105 -5.974 -7.359 1.00 0.00 C ATOM 0 H5' DC A 1 0.537 -10.431 -7.253 1.00 0.00 H new ATOM 0 H5'' DC A 1 1.009 -10.796 -5.605 1.00 0.00 H new ATOM 0 H4' DC A 1 2.849 -9.751 -6.736 1.00 0.00 H new ATOM 0 H3' DC A 1 2.070 -8.822 -4.219 1.00 0.00 H new ATOM 0 H2' DC A 1 0.966 -6.778 -5.130 1.00 0.00 H new ATOM 0 H2'' DC A 1 2.609 -6.206 -4.924 1.00 0.00 H new ATOM 0 HO5' DC A 1 -1.090 -9.833 -5.724 1.00 0.00 H new ATOM 0 H1' DC A 1 3.169 -6.620 -7.276 1.00 0.00 H new ATOM 0 H41 DC A 1 -2.191 -2.733 -8.086 1.00 0.00 H new ATOM 0 H42 DC A 1 -0.763 -1.707 -8.264 1.00 0.00 H new ATOM 0 H5 DC A 1 -2.037 -5.095 -7.522 1.00 0.00 H new ATOM 0 H6 DC A 1 -0.494 -6.954 -7.127 1.00 0.00 H new ATOM 29 P DA A 2 4.614 -8.458 -3.592 1.00 0.00 P ATOM 30 OP1 DA A 2 5.475 -9.653 -3.462 1.00 0.00 O ATOM 31 OP2 DA A 2 3.606 -8.378 -2.513 1.00 0.00 O ATOM 32 O5' DA A 2 5.533 -7.156 -3.502 1.00 0.00 O ATOM 33 C5' DA A 2 6.748 -7.051 -4.219 1.00 0.00 C ATOM 34 C4' DA A 2 7.357 -5.666 -3.974 1.00 0.00 C ATOM 35 O4' DA A 2 6.421 -4.680 -4.360 1.00 0.00 O ATOM 36 C3' DA A 2 7.809 -5.403 -2.532 1.00 0.00 C ATOM 37 O3' DA A 2 9.104 -4.825 -2.497 1.00 0.00 O ATOM 38 C2' DA A 2 6.659 -4.585 -2.039 1.00 0.00 C ATOM 39 C1' DA A 2 6.141 -3.857 -3.253 1.00 0.00 C ATOM 40 N9 DA A 2 4.675 -3.636 -3.247 1.00 0.00 N ATOM 41 C8 DA A 2 3.691 -4.576 -3.057 1.00 0.00 C ATOM 42 N7 DA A 2 2.496 -4.195 -3.414 1.00 0.00 N ATOM 43 C5 DA A 2 2.700 -2.895 -3.849 1.00 0.00 C ATOM 44 C6 DA A 2 1.834 -1.930 -4.382 1.00 0.00 C ATOM 45 N6 DA A 2 0.560 -2.206 -4.662 1.00 0.00 N ATOM 46 N1 DA A 2 2.304 -0.699 -4.626 1.00 0.00 N ATOM 47 C2 DA A 2 3.588 -0.444 -4.376 1.00 0.00 C ATOM 48 N3 DA A 2 4.523 -1.284 -3.939 1.00 0.00 N ATOM 49 C4 DA A 2 4.007 -2.516 -3.691 1.00 0.00 C ATOM 0 H5' DA A 2 6.570 -7.201 -5.284 1.00 0.00 H new ATOM 0 H5'' DA A 2 7.442 -7.829 -3.899 1.00 0.00 H new ATOM 0 H4' DA A 2 8.265 -5.625 -4.576 1.00 0.00 H new ATOM 0 H3' DA A 2 7.975 -6.266 -1.887 1.00 0.00 H new ATOM 0 H2' DA A 2 5.887 -5.216 -1.599 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.977 -3.885 -1.266 1.00 0.00 H new ATOM 0 H1' DA A 2 6.617 -2.877 -3.277 1.00 0.00 H new ATOM 0 H8 DA A 2 3.892 -5.554 -2.644 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.045 -1.482 -5.049 1.00 0.00 H new ATOM 0 H62 DA A 2 0.191 -3.141 -4.489 1.00 0.00 H new ATOM 0 H2 DA A 2 3.910 0.572 -4.550 1.00 0.00 H new ATOM 61 P DT A 3 9.857 -4.456 -1.123 1.00 0.00 P ATOM 62 OP1 DT A 3 11.311 -4.444 -1.394 1.00 0.00 O ATOM 63 OP2 DT A 3 9.501 -5.464 -0.099 1.00 0.00 O ATOM 64 O5' DT A 3 9.445 -3.003 -0.592 1.00 0.00 O ATOM 65 C5' DT A 3 8.671 -2.799 0.581 1.00 0.00 C ATOM 66 C4' DT A 3 7.977 -1.441 0.449 1.00 0.00 C ATOM 67 O4' DT A 3 6.982 -1.379 -0.536 1.00 0.00 O ATOM 68 C3' DT A 3 7.380 -0.840 1.716 1.00 0.00 C ATOM 69 O3' DT A 3 7.752 0.529 1.775 1.00 0.00 O ATOM 70 C2' DT A 3 5.895 -1.023 1.577 1.00 0.00 C ATOM 71 C1' DT A 3 5.834 -0.837 0.077 1.00 0.00 C ATOM 72 N1 DT A 3 4.615 -1.470 -0.403 1.00 0.00 N ATOM 73 C2 DT A 3 3.545 -0.668 -0.762 1.00 0.00 C ATOM 74 O2 DT A 3 3.629 0.546 -0.920 1.00 0.00 O ATOM 75 N3 DT A 3 2.344 -1.317 -0.912 1.00 0.00 N ATOM 76 C4 DT A 3 2.106 -2.652 -0.656 1.00 0.00 C ATOM 77 O4 DT A 3 0.973 -3.093 -0.820 1.00 0.00 O ATOM 78 C5 DT A 3 3.276 -3.408 -0.217 1.00 0.00 C ATOM 79 C7 DT A 3 3.133 -4.869 0.162 1.00 0.00 C ATOM 80 C6 DT A 3 4.488 -2.799 -0.129 1.00 0.00 C ATOM 0 H5' DT A 3 9.306 -2.820 1.467 1.00 0.00 H new ATOM 0 H5'' DT A 3 7.935 -3.595 0.697 1.00 0.00 H new ATOM 0 H4' DT A 3 8.842 -0.843 0.163 1.00 0.00 H new ATOM 0 H3' DT A 3 7.729 -1.308 2.637 1.00 0.00 H new ATOM 0 H2' DT A 3 5.549 -2.004 1.904 1.00 0.00 H new ATOM 0 H2'' DT A 3 5.316 -0.281 2.127 1.00 0.00 H new ATOM 0 H1' DT A 3 5.815 0.223 -0.178 1.00 0.00 H new ATOM 0 H3 DT A 3 1.555 -0.761 -1.243 1.00 0.00 H new ATOM 0 H71 DT A 3 4.064 -5.393 -0.053 1.00 0.00 H new ATOM 0 H72 DT A 3 2.909 -4.949 1.226 1.00 0.00 H new ATOM 0 H73 DT A 3 2.323 -5.317 -0.414 1.00 0.00 H new ATOM 0 H6 DT A 3 5.356 -3.372 0.160 1.00 0.00 H new ATOM 93 P DA A 4 7.837 1.388 3.125 1.00 0.00 P ATOM 94 OP1 DA A 4 9.192 1.952 3.305 1.00 0.00 O ATOM 95 OP2 DA A 4 7.379 0.590 4.282 1.00 0.00 O ATOM 96 O5' DA A 4 6.790 2.562 2.838 1.00 0.00 O ATOM 97 C5' DA A 4 7.058 3.548 1.860 1.00 0.00 C ATOM 98 C4' DA A 4 5.877 4.513 1.698 1.00 0.00 C ATOM 99 O4' DA A 4 4.750 3.711 1.388 1.00 0.00 O ATOM 100 C3' DA A 4 5.466 5.314 2.971 1.00 0.00 C ATOM 101 O3' DA A 4 5.267 6.659 2.564 1.00 0.00 O ATOM 102 C2' DA A 4 4.311 4.521 3.576 1.00 0.00 C ATOM 103 C1' DA A 4 3.710 3.939 2.322 1.00 0.00 C ATOM 104 N9 DA A 4 3.083 2.624 2.603 1.00 0.00 N ATOM 105 C8 DA A 4 3.726 1.523 3.112 1.00 0.00 C ATOM 106 N7 DA A 4 3.046 0.412 3.054 1.00 0.00 N ATOM 107 C5 DA A 4 1.855 0.812 2.471 1.00 0.00 C ATOM 108 C6 DA A 4 0.721 0.092 2.071 1.00 0.00 C ATOM 109 N6 DA A 4 0.679 -1.239 2.144 1.00 0.00 N ATOM 110 N1 DA A 4 -0.335 0.759 1.587 1.00 0.00 N ATOM 111 C2 DA A 4 -0.254 2.085 1.478 1.00 0.00 C ATOM 112 N3 DA A 4 0.783 2.873 1.753 1.00 0.00 N ATOM 113 C4 DA A 4 1.833 2.164 2.243 1.00 0.00 C ATOM 0 H5' DA A 4 7.270 3.067 0.905 1.00 0.00 H new ATOM 0 H5'' DA A 4 7.951 4.107 2.140 1.00 0.00 H new ATOM 0 H4' DA A 4 6.185 5.240 0.947 1.00 0.00 H new ATOM 0 H3' DA A 4 6.191 5.412 3.779 1.00 0.00 H new ATOM 0 H2' DA A 4 4.651 3.753 4.271 1.00 0.00 H new ATOM 0 H2'' DA A 4 3.610 5.154 4.119 1.00 0.00 H new ATOM 0 H1' DA A 4 2.962 4.635 1.941 1.00 0.00 H new ATOM 0 H8 DA A 4 4.721 1.573 3.529 1.00 0.00 H new ATOM 0 H61 DA A 4 -0.158 -1.740 1.847 1.00 0.00 H new ATOM 0 H62 DA A 4 1.484 -1.756 2.497 1.00 0.00 H new ATOM 0 H2 DA A 4 -1.143 2.584 1.121 1.00 0.00 H new ATOM 125 P DT A 5 4.847 7.838 3.565 1.00 0.00 P ATOM 126 OP1 DT A 5 4.963 9.126 2.848 1.00 0.00 O ATOM 127 OP2 DT A 5 5.721 7.786 4.758 1.00 0.00 O ATOM 128 O5' DT A 5 3.332 7.628 4.003 1.00 0.00 O ATOM 129 C5' DT A 5 2.970 7.427 5.353 1.00 0.00 C ATOM 130 C4' DT A 5 1.532 6.921 5.350 1.00 0.00 C ATOM 131 O4' DT A 5 1.262 5.806 4.549 1.00 0.00 O ATOM 132 C3' DT A 5 0.689 7.025 6.585 1.00 0.00 C ATOM 133 O3' DT A 5 -0.396 7.954 6.536 1.00 0.00 O ATOM 134 C2' DT A 5 0.249 5.603 6.638 1.00 0.00 C ATOM 135 C1' DT A 5 0.224 5.128 5.191 1.00 0.00 C ATOM 136 N1 DT A 5 0.566 3.699 5.179 1.00 0.00 N ATOM 137 C2 DT A 5 -0.434 2.778 4.912 1.00 0.00 C ATOM 138 O2 DT A 5 -1.539 3.084 4.476 1.00 0.00 O ATOM 139 N3 DT A 5 -0.128 1.466 5.187 1.00 0.00 N ATOM 140 C4 DT A 5 1.036 1.007 5.767 1.00 0.00 C ATOM 141 O4 DT A 5 1.159 -0.195 5.987 1.00 0.00 O ATOM 142 C5 DT A 5 2.021 2.042 6.056 1.00 0.00 C ATOM 143 C7 DT A 5 3.259 1.681 6.855 1.00 0.00 C ATOM 144 C6 DT A 5 1.771 3.337 5.726 1.00 0.00 C ATOM 0 H5' DT A 5 3.052 8.355 5.918 1.00 0.00 H new ATOM 0 H5'' DT A 5 3.634 6.705 5.828 1.00 0.00 H new ATOM 0 H4' DT A 5 1.127 7.773 4.804 1.00 0.00 H new ATOM 0 H3' DT A 5 1.210 7.421 7.456 1.00 0.00 H new ATOM 0 H2' DT A 5 0.935 5.003 7.236 1.00 0.00 H new ATOM 0 H2'' DT A 5 -0.736 5.514 7.097 1.00 0.00 H new ATOM 0 H1' DT A 5 -0.744 5.299 4.721 1.00 0.00 H new ATOM 0 H3 DT A 5 -0.828 0.767 4.939 1.00 0.00 H new ATOM 0 H71 DT A 5 4.087 2.322 6.552 1.00 0.00 H new ATOM 0 H72 DT A 5 3.061 1.823 7.917 1.00 0.00 H new ATOM 0 H73 DT A 5 3.520 0.639 6.671 1.00 0.00 H new ATOM 0 H6 DT A 5 2.528 4.088 5.896 1.00 0.00 H new ATOM 157 P DG A 6 -1.197 8.437 7.843 1.00 0.00 P ATOM 158 OP1 DG A 6 -1.558 9.865 7.705 1.00 0.00 O ATOM 159 OP2 DG A 6 -0.393 8.172 9.056 1.00 0.00 O ATOM 160 O5' DG A 6 -2.540 7.567 7.893 1.00 0.00 O ATOM 161 C5' DG A 6 -3.521 7.710 6.881 1.00 0.00 C ATOM 162 C4' DG A 6 -4.480 6.518 6.909 1.00 0.00 C ATOM 163 O4' DG A 6 -3.791 5.290 6.834 1.00 0.00 O ATOM 164 C3' DG A 6 -5.567 6.482 7.957 1.00 0.00 C ATOM 165 O3' DG A 6 -6.866 6.280 7.416 1.00 0.00 O ATOM 166 C2' DG A 6 -5.100 5.307 8.769 1.00 0.00 C ATOM 167 C1' DG A 6 -4.379 4.408 7.755 1.00 0.00 C ATOM 168 N9 DG A 6 -3.294 3.591 8.343 1.00 0.00 N ATOM 169 C8 DG A 6 -2.179 4.018 9.022 1.00 0.00 C ATOM 170 N7 DG A 6 -1.281 3.092 9.212 1.00 0.00 N ATOM 171 C5 DG A 6 -1.854 1.955 8.651 1.00 0.00 C ATOM 172 C6 DG A 6 -1.361 0.618 8.561 1.00 0.00 C ATOM 173 O6 DG A 6 -0.246 0.194 8.861 1.00 0.00 O ATOM 174 N1 DG A 6 -2.308 -0.266 8.073 1.00 0.00 N ATOM 175 C2 DG A 6 -3.550 0.102 7.619 1.00 0.00 C ATOM 176 N2 DG A 6 -4.369 -0.854 7.191 1.00 0.00 N ATOM 177 N3 DG A 6 -3.992 1.364 7.615 1.00 0.00 N ATOM 178 C4 DG A 6 -3.105 2.240 8.159 1.00 0.00 C ATOM 0 H5' DG A 6 -3.041 7.778 5.905 1.00 0.00 H new ATOM 0 H5'' DG A 6 -4.075 8.637 7.029 1.00 0.00 H new ATOM 0 H4' DG A 6 -5.058 6.687 6.000 1.00 0.00 H new ATOM 0 H3' DG A 6 -5.688 7.414 8.510 1.00 0.00 H new ATOM 0 H2' DG A 6 -4.431 5.618 9.571 1.00 0.00 H new ATOM 0 H2'' DG A 6 -5.937 4.788 9.236 1.00 0.00 H new ATOM 0 HO3' DG A 6 -7.524 6.265 8.142 1.00 0.00 H new ATOM 0 H1' DG A 6 -5.100 3.709 7.330 1.00 0.00 H new ATOM 0 H8 DG A 6 -2.057 5.033 9.369 1.00 0.00 H new ATOM 0 H1 DG A 6 -2.067 -1.257 8.049 1.00 0.00 H new ATOM 0 H21 DG A 6 -5.299 -0.613 6.847 1.00 0.00 H new ATOM 0 H22 DG A 6 -4.068 -1.828 7.206 1.00 0.00 H new TER 190 DG A 6 ATOM 191 O5' DC B 7 -0.989 -8.914 6.235 1.00 0.00 O ATOM 192 C5' DC B 7 -2.185 -9.465 6.745 1.00 0.00 C ATOM 193 C4' DC B 7 -3.285 -8.401 6.857 1.00 0.00 C ATOM 194 O4' DC B 7 -2.922 -7.432 7.824 1.00 0.00 O ATOM 195 C3' DC B 7 -3.624 -7.718 5.518 1.00 0.00 C ATOM 196 O3' DC B 7 -5.032 -7.602 5.395 1.00 0.00 O ATOM 197 C2' DC B 7 -2.950 -6.331 5.750 1.00 0.00 C ATOM 198 C1' DC B 7 -3.092 -6.156 7.255 1.00 0.00 C ATOM 199 N1 DC B 7 -2.039 -5.204 7.684 1.00 0.00 N ATOM 200 C2 DC B 7 -2.377 -3.867 7.858 1.00 0.00 C ATOM 201 O2 DC B 7 -3.546 -3.490 7.817 1.00 0.00 O ATOM 202 N3 DC B 7 -1.389 -2.950 8.049 1.00 0.00 N ATOM 203 C4 DC B 7 -0.107 -3.328 8.043 1.00 0.00 C ATOM 204 N4 DC B 7 0.817 -2.390 8.210 1.00 0.00 N ATOM 205 C5 DC B 7 0.276 -4.686 7.800 1.00 0.00 C ATOM 206 C6 DC B 7 -0.725 -5.583 7.628 1.00 0.00 C ATOM 0 H5' DC B 7 -1.997 -9.902 7.726 1.00 0.00 H new ATOM 0 H5'' DC B 7 -2.522 -10.273 6.095 1.00 0.00 H new ATOM 0 H4' DC B 7 -4.190 -8.923 7.168 1.00 0.00 H new ATOM 0 H3' DC B 7 -3.293 -8.230 4.615 1.00 0.00 H new ATOM 0 H2' DC B 7 -1.906 -6.327 5.436 1.00 0.00 H new ATOM 0 H2'' DC B 7 -3.452 -5.536 5.198 1.00 0.00 H new ATOM 0 HO5' DC B 7 -0.305 -9.614 6.176 1.00 0.00 H new ATOM 0 H1' DC B 7 -4.059 -5.759 7.564 1.00 0.00 H new ATOM 0 H41 DC B 7 1.805 -2.642 8.211 1.00 0.00 H new ATOM 0 H42 DC B 7 0.539 -1.417 8.337 1.00 0.00 H new ATOM 0 H5 DC B 7 1.314 -4.982 7.756 1.00 0.00 H new ATOM 0 H6 DC B 7 -0.481 -6.619 7.443 1.00 0.00 H new ATOM 219 P DA B 8 -5.763 -7.538 3.963 1.00 0.00 P ATOM 220 OP1 DA B 8 -6.786 -8.602 3.886 1.00 0.00 O ATOM 221 OP2 DA B 8 -4.757 -7.652 2.885 1.00 0.00 O ATOM 222 O5' DA B 8 -6.487 -6.123 3.811 1.00 0.00 O ATOM 223 C5' DA B 8 -7.671 -5.812 4.518 1.00 0.00 C ATOM 224 C4' DA B 8 -8.077 -4.367 4.207 1.00 0.00 C ATOM 225 O4' DA B 8 -7.008 -3.509 4.550 1.00 0.00 O ATOM 226 C3' DA B 8 -8.492 -4.109 2.753 1.00 0.00 C ATOM 227 O3' DA B 8 -9.691 -3.355 2.688 1.00 0.00 O ATOM 228 C2' DA B 8 -7.238 -3.488 2.227 1.00 0.00 C ATOM 229 C1' DA B 8 -6.617 -2.786 3.408 1.00 0.00 C ATOM 230 N9 DA B 8 -5.134 -2.777 3.396 1.00 0.00 N ATOM 231 C8 DA B 8 -4.295 -3.857 3.253 1.00 0.00 C ATOM 232 N7 DA B 8 -3.057 -3.634 3.597 1.00 0.00 N ATOM 233 C5 DA B 8 -3.072 -2.299 3.970 1.00 0.00 C ATOM 234 C6 DA B 8 -2.075 -1.444 4.461 1.00 0.00 C ATOM 235 N6 DA B 8 -0.853 -1.886 4.758 1.00 0.00 N ATOM 236 N1 DA B 8 -2.364 -0.149 4.646 1.00 0.00 N ATOM 237 C2 DA B 8 -3.599 0.275 4.380 1.00 0.00 C ATOM 238 N3 DA B 8 -4.646 -0.442 3.980 1.00 0.00 N ATOM 239 C4 DA B 8 -4.312 -1.745 3.791 1.00 0.00 C ATOM 0 H5' DA B 8 -7.513 -5.936 5.589 1.00 0.00 H new ATOM 0 H5'' DA B 8 -8.470 -6.497 4.233 1.00 0.00 H new ATOM 0 H4' DA B 8 -8.968 -4.169 4.803 1.00 0.00 H new ATOM 0 H3' DA B 8 -8.783 -4.967 2.147 1.00 0.00 H new ATOM 0 H2' DA B 8 -6.566 -4.243 1.820 1.00 0.00 H new ATOM 0 H2'' DA B 8 -7.454 -2.786 1.421 1.00 0.00 H new ATOM 0 H1' DA B 8 -6.948 -1.748 3.386 1.00 0.00 H new ATOM 0 H8 DA B 8 -4.634 -4.814 2.885 1.00 0.00 H new ATOM 0 H61 DA B 8 -0.149 -1.239 5.113 1.00 0.00 H new ATOM 0 H62 DA B 8 -0.622 -2.871 4.630 1.00 0.00 H new ATOM 0 H2 DA B 8 -3.772 1.334 4.505 1.00 0.00 H new ATOM 251 P DT B 9 -10.387 -2.946 1.295 1.00 0.00 P ATOM 252 OP1 DT B 9 -11.824 -2.713 1.560 1.00 0.00 O ATOM 253 OP2 DT B 9 -10.182 -4.040 0.319 1.00 0.00 O ATOM 254 O5' DT B 9 -9.773 -1.592 0.698 1.00 0.00 O ATOM 255 C5' DT B 9 -8.983 -1.555 -0.479 1.00 0.00 C ATOM 256 C4' DT B 9 -8.101 -0.306 -0.408 1.00 0.00 C ATOM 257 O4' DT B 9 -7.104 -0.342 0.577 1.00 0.00 O ATOM 258 C3' DT B 9 -7.428 0.145 -1.699 1.00 0.00 C ATOM 259 O3' DT B 9 -7.601 1.549 -1.822 1.00 0.00 O ATOM 260 C2' DT B 9 -5.985 -0.242 -1.547 1.00 0.00 C ATOM 261 C1' DT B 9 -5.892 0.002 -0.057 1.00 0.00 C ATOM 262 N1 DT B 9 -4.775 -0.776 0.456 1.00 0.00 N ATOM 263 C2 DT B 9 -3.600 -0.119 0.781 1.00 0.00 C ATOM 264 O2 DT B 9 -3.509 1.099 0.883 1.00 0.00 O ATOM 265 N3 DT B 9 -2.504 -0.926 0.965 1.00 0.00 N ATOM 266 C4 DT B 9 -2.460 -2.292 0.771 1.00 0.00 C ATOM 267 O4 DT B 9 -1.401 -2.882 0.960 1.00 0.00 O ATOM 268 C5 DT B 9 -3.727 -2.892 0.364 1.00 0.00 C ATOM 269 C7 DT B 9 -3.796 -4.375 0.053 1.00 0.00 C ATOM 270 C6 DT B 9 -4.840 -2.121 0.244 1.00 0.00 C ATOM 0 H5' DT B 9 -9.618 -1.525 -1.365 1.00 0.00 H new ATOM 0 H5'' DT B 9 -8.369 -2.453 -0.556 1.00 0.00 H new ATOM 0 H4' DT B 9 -8.871 0.423 -0.153 1.00 0.00 H new ATOM 0 H3' DT B 9 -7.843 -0.309 -2.599 1.00 0.00 H new ATOM 0 H2' DT B 9 -5.785 -1.276 -1.827 1.00 0.00 H new ATOM 0 H2'' DT B 9 -5.308 0.383 -2.129 1.00 0.00 H new ATOM 0 H1' DT B 9 -5.720 1.059 0.148 1.00 0.00 H new ATOM 0 H3 DT B 9 -1.643 -0.474 1.273 1.00 0.00 H new ATOM 0 H71 DT B 9 -4.792 -4.750 0.289 1.00 0.00 H new ATOM 0 H72 DT B 9 -3.589 -4.535 -1.005 1.00 0.00 H new ATOM 0 H73 DT B 9 -3.057 -4.907 0.652 1.00 0.00 H new ATOM 0 H6 DT B 9 -5.782 -2.577 -0.021 1.00 0.00 H new ATOM 283 P DA B 10 -7.566 2.348 -3.211 1.00 0.00 P ATOM 284 OP1 DA B 10 -8.827 3.090 -3.422 1.00 0.00 O ATOM 285 OP2 DA B 10 -7.231 1.440 -4.329 1.00 0.00 O ATOM 286 O5' DA B 10 -6.362 3.372 -2.975 1.00 0.00 O ATOM 287 C5' DA B 10 -6.483 4.430 -2.044 1.00 0.00 C ATOM 288 C4' DA B 10 -5.176 5.223 -1.923 1.00 0.00 C ATOM 289 O4' DA B 10 -4.174 4.284 -1.573 1.00 0.00 O ATOM 290 C3' DA B 10 -4.659 5.899 -3.231 1.00 0.00 C ATOM 291 O3' DA B 10 -4.269 7.218 -2.886 1.00 0.00 O ATOM 292 C2' DA B 10 -3.632 4.922 -3.795 1.00 0.00 C ATOM 293 C1' DA B 10 -3.115 4.318 -2.514 1.00 0.00 C ATOM 294 N9 DA B 10 -2.683 2.915 -2.731 1.00 0.00 N ATOM 295 C8 DA B 10 -3.479 1.895 -3.191 1.00 0.00 C ATOM 296 N7 DA B 10 -2.964 0.702 -3.080 1.00 0.00 N ATOM 297 C5 DA B 10 -1.727 0.954 -2.512 1.00 0.00 C ATOM 298 C6 DA B 10 -0.706 0.099 -2.076 1.00 0.00 C ATOM 299 N6 DA B 10 -0.854 -1.226 -2.086 1.00 0.00 N ATOM 300 N1 DA B 10 0.436 0.630 -1.619 1.00 0.00 N ATOM 301 C2 DA B 10 0.546 1.957 -1.572 1.00 0.00 C ATOM 302 N3 DA B 10 -0.369 2.872 -1.887 1.00 0.00 N ATOM 303 C4 DA B 10 -1.511 2.299 -2.346 1.00 0.00 C ATOM 0 H5' DA B 10 -6.758 4.028 -1.069 1.00 0.00 H new ATOM 0 H5'' DA B 10 -7.288 5.097 -2.352 1.00 0.00 H new ATOM 0 H4' DA B 10 -5.375 6.021 -1.207 1.00 0.00 H new ATOM 0 H3' DA B 10 -5.365 6.063 -4.045 1.00 0.00 H new ATOM 0 H2' DA B 10 -4.081 4.179 -4.454 1.00 0.00 H new ATOM 0 H2'' DA B 10 -2.850 5.423 -4.365 1.00 0.00 H new ATOM 0 H1' DA B 10 -2.274 4.917 -2.165 1.00 0.00 H new ATOM 0 H8 DA B 10 -4.458 2.068 -3.613 1.00 0.00 H new ATOM 0 H61 DA B 10 -0.095 -1.826 -1.763 1.00 0.00 H new ATOM 0 H62 DA B 10 -1.726 -1.639 -2.416 1.00 0.00 H new ATOM 0 H2 DA B 10 1.498 2.339 -1.236 1.00 0.00 H new ATOM 315 P DT B 11 -3.688 8.278 -3.938 1.00 0.00 P ATOM 316 OP1 DT B 11 -3.616 9.601 -3.282 1.00 0.00 O ATOM 317 OP2 DT B 11 -4.565 8.297 -5.131 1.00 0.00 O ATOM 318 O5' DT B 11 -2.220 7.834 -4.362 1.00 0.00 O ATOM 319 C5' DT B 11 -1.895 7.520 -5.699 1.00 0.00 C ATOM 320 C4' DT B 11 -0.544 6.815 -5.670 1.00 0.00 C ATOM 321 O4' DT B 11 -0.434 5.710 -4.816 1.00 0.00 O ATOM 322 C3' DT B 11 0.300 6.740 -6.906 1.00 0.00 C ATOM 323 O3' DT B 11 1.507 7.505 -6.896 1.00 0.00 O ATOM 324 C2' DT B 11 0.533 5.268 -6.891 1.00 0.00 C ATOM 325 C1' DT B 11 0.495 4.862 -5.423 1.00 0.00 C ATOM 326 N1 DT B 11 -0.048 3.499 -5.346 1.00 0.00 N ATOM 327 C2 DT B 11 0.812 2.458 -5.034 1.00 0.00 C ATOM 328 O2 DT B 11 1.950 2.623 -4.609 1.00 0.00 O ATOM 329 N3 DT B 11 0.320 1.192 -5.249 1.00 0.00 N ATOM 330 C4 DT B 11 -0.900 0.878 -5.811 1.00 0.00 C ATOM 331 O4 DT B 11 -1.194 -0.304 -5.976 1.00 0.00 O ATOM 332 C5 DT B 11 -1.727 2.027 -6.151 1.00 0.00 C ATOM 333 C7 DT B 11 -3.007 1.810 -6.936 1.00 0.00 C ATOM 334 C6 DT B 11 -1.294 3.287 -5.880 1.00 0.00 C ATOM 0 H5' DT B 11 -1.847 8.423 -6.307 1.00 0.00 H new ATOM 0 H5'' DT B 11 -2.657 6.878 -6.141 1.00 0.00 H new ATOM 0 H4' DT B 11 -0.017 7.625 -5.166 1.00 0.00 H new ATOM 0 H3' DT B 11 -0.163 7.165 -7.796 1.00 0.00 H new ATOM 0 H2' DT B 11 -0.233 4.744 -7.463 1.00 0.00 H new ATOM 0 H2'' DT B 11 1.493 5.019 -7.342 1.00 0.00 H new ATOM 0 H1' DT B 11 1.480 4.915 -4.958 1.00 0.00 H new ATOM 0 H3 DT B 11 0.913 0.412 -4.966 1.00 0.00 H new ATOM 0 H71 DT B 11 -3.734 2.576 -6.666 1.00 0.00 H new ATOM 0 H72 DT B 11 -2.794 1.872 -8.003 1.00 0.00 H new ATOM 0 H73 DT B 11 -3.414 0.826 -6.704 1.00 0.00 H new ATOM 0 H6 DT B 11 -1.937 4.129 -6.087 1.00 0.00 H new ATOM 347 P DG B 12 2.364 7.808 -8.221 1.00 0.00 P ATOM 348 OP1 DG B 12 2.926 9.174 -8.149 1.00 0.00 O ATOM 349 OP2 DG B 12 1.526 7.604 -9.423 1.00 0.00 O ATOM 350 O5' DG B 12 3.569 6.754 -8.226 1.00 0.00 O ATOM 351 C5' DG B 12 4.564 6.803 -7.219 1.00 0.00 C ATOM 352 C4' DG B 12 5.343 5.487 -7.187 1.00 0.00 C ATOM 353 O4' DG B 12 4.486 4.374 -7.059 1.00 0.00 O ATOM 354 C3' DG B 12 6.411 5.247 -8.229 1.00 0.00 C ATOM 355 O3' DG B 12 7.669 4.887 -7.675 1.00 0.00 O ATOM 356 C2' DG B 12 5.777 4.115 -8.989 1.00 0.00 C ATOM 357 C1' DG B 12 4.938 3.376 -7.937 1.00 0.00 C ATOM 358 N9 DG B 12 3.745 2.695 -8.489 1.00 0.00 N ATOM 359 C8 DG B 12 2.701 3.246 -9.191 1.00 0.00 C ATOM 360 N7 DG B 12 1.680 2.449 -9.342 1.00 0.00 N ATOM 361 C5 DG B 12 2.085 1.269 -8.726 1.00 0.00 C ATOM 362 C6 DG B 12 1.407 0.023 -8.576 1.00 0.00 C ATOM 363 O6 DG B 12 0.242 -0.251 -8.860 1.00 0.00 O ATOM 364 N1 DG B 12 2.219 -0.964 -8.044 1.00 0.00 N ATOM 365 C2 DG B 12 3.504 -0.757 -7.604 1.00 0.00 C ATOM 366 N2 DG B 12 4.179 -1.799 -7.130 1.00 0.00 N ATOM 367 N3 DG B 12 4.121 0.428 -7.657 1.00 0.00 N ATOM 368 C4 DG B 12 3.366 1.396 -8.244 1.00 0.00 C ATOM 0 H5' DG B 12 4.102 6.985 -6.249 1.00 0.00 H new ATOM 0 H5'' DG B 12 5.244 7.633 -7.409 1.00 0.00 H new ATOM 0 H4' DG B 12 5.941 5.614 -6.284 1.00 0.00 H new ATOM 0 H3' DG B 12 6.663 6.125 -8.824 1.00 0.00 H new ATOM 0 H2' DG B 12 5.157 4.483 -9.806 1.00 0.00 H new ATOM 0 H2'' DG B 12 6.529 3.461 -9.429 1.00 0.00 H new ATOM 0 HO3' DG B 12 8.316 4.744 -8.397 1.00 0.00 H new ATOM 0 H1' DG B 12 5.553 2.601 -7.479 1.00 0.00 H new ATOM 0 H8 DG B 12 2.724 4.252 -9.584 1.00 0.00 H new ATOM 0 H1 DG B 12 1.838 -1.908 -7.974 1.00 0.00 H new ATOM 0 H21 DG B 12 5.135 -1.678 -6.796 1.00 0.00 H new ATOM 0 H22 DG B 12 3.741 -2.720 -7.101 1.00 0.00 H new TER 380 DG B 12 END