USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 hydrogens (28 hets) HEADER DNA 02-SEP-05 2AWV TITLE NMR STRUCTURAL ANALYSIS OF THE DIMER OF 5MCCTCATCC COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*(MCY)P*CP*TP*CP*AP*CP*TP*CP*C)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: CHEMICALY SYNTHETIZED USING THE SOURCE 4 PHOSPHORAMIDITE METHOD KEYWDS I-MOTIF, HEMIPROTONATED CC+ PAIRS, DIMER, DNA EXPDTA SOLUTION NMR AUTHOR M.CANALIA,J.-L.LEROY REVDAT 3 24-FEB-09 2AWV 1 VERSN REVDAT 2 01-NOV-05 2AWV 1 JRNL REVDAT 1 20-SEP-05 2AWV 0 JRNL AUTH M.CANALIA,J.-L.LEROY JRNL TITL STRUCTURE, INTERNAL MOTIONS AND JRNL TITL 2 ASSOCIATION-DISSOCIATION KINETICS OF THE I-MOTIF JRNL TITL 3 DIMER OF D(5MCCTCACTCC). JRNL REF NUCLEIC ACIDS RES. V. 33 5471 2005 JRNL REFN ISSN 0305-1048 JRNL PMID 16204453 JRNL DOI 10.1093/NAR/GKI843 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON 565 NOE- REMARK 3 DERIVED, DISTANCE CONSTRAINTS, 17 DIHEDRAL ANGLE RESTRAINTS, REMARK 3 20 DISTANCE RESTRAINTS FROM HYDROGEN BONDS. REMARK 4 REMARK 4 2AWV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-SEP-05. REMARK 100 THE RCSB ID CODE IS RCSB034409. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 1 NA / PHOSPHATE REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : STRAND CONCENTRATION: 0.1 TO REMARK 210 10MM REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, E-COSY, 1H-31P COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 97.2, X-PLOR 3.851, REMARK 210 MOLMOL 2.4 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 10 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE REMARK 210 WITH EXPERIMENTAL NOESY REMARK 210 SPECTRUM REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR AND HETERONUCLEAR TECHNIQUES 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 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES REMARK 500 DC A 4 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 DA A 5 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 DC A 6 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES REMARK 500 DC A 8 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES REMARK 500 DT B 3 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES REMARK 500 DC B 4 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 DA B 5 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 DA B 5 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 DC B 6 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 DT B 7 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES REMARK 500 DC B 8 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DC B 9 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1Q2T RELATED DB: PDB REMARK 900 I-MOTIF STRUCTUREWITHCOMPARABLE ORGANISATION REMARK 900 RELATED ID: 1RME RELATED DB: PDB REMARK 900 I-MOTIF STRUCTUREWITHCOMPARABLE ORGANISATION DBREF 2AWV A 1 9 PDB 2AWV 2AWV 1 9 DBREF 2AWV B 1 9 PDB 2AWV 2AWV 1 9 SEQRES 1 A 9 MCY DC DT DC DA DC DT DC DC SEQRES 1 B 9 MCY DC DT DC DA DC DT DC DC MODRES 2AWV MCY A 1 DC 5-METHYL-2'-DEOXYCYTIDINE MODRES 2AWV MCY B 1 DC 5-METHYL-2'-DEOXYCYTIDINE HET MCY A 1 31 HET MCY B 1 31 HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE FORMUL 1 MCY 2(C10 H15 N3 O4) LINK O3' MCY A 1 P DC A 2 1555 1555 1.62 LINK O3' MCY B 1 P DC B 2 1555 1555 1.62 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 MCY O5' : rot 23:sc= 0.0989 USER MOD Single : A 3 DT C7 :methyl -30:sc= -0.0437 (180deg=-0.174) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 9 DC O3' : rot 180:sc= 0 USER MOD Single : B 1 MCY O5' : rot 23:sc= 0.0997 USER MOD Single : B 3 DT C7 :methyl -30:sc= -0.0409 (180deg=-0.15) USER MOD Single : B 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 9 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N1 MCY A 1 -8.319 2.558 -2.601 1.00 0.00 N HETATM 2 C2 MCY A 1 -8.519 2.170 -1.300 1.00 0.00 C HETATM 3 N3 MCY A 1 -8.574 0.846 -1.044 1.00 0.00 N HETATM 4 C4 MCY A 1 -8.440 -0.065 -2.019 1.00 0.00 C HETATM 5 C5 MCY A 1 -8.257 0.330 -3.299 1.00 0.00 C HETATM 6 C6 MCY A 1 -8.195 1.637 -3.586 1.00 0.00 C HETATM 7 O2 MCY A 1 -8.640 3.009 -0.409 1.00 0.00 O HETATM 8 N4 MCY A 1 -8.425 -1.353 -1.699 1.00 0.00 N HETATM 9 C1' MCY A 1 -8.184 3.996 -2.865 1.00 0.00 C HETATM 10 C2' MCY A 1 -6.736 4.342 -3.158 1.00 0.00 C HETATM 11 C3' MCY A 1 -6.779 5.439 -4.194 1.00 0.00 C HETATM 12 C4' MCY A 1 -8.246 5.524 -4.622 1.00 0.00 C HETATM 13 O4' MCY A 1 -8.925 4.393 -4.028 1.00 0.00 O HETATM 14 O3' MCY A 1 -6.319 6.681 -3.644 1.00 0.00 O HETATM 15 C5' MCY A 1 -8.378 5.518 -6.146 1.00 0.00 C HETATM 16 O5' MCY A 1 -8.240 4.200 -6.683 1.00 0.00 O HETATM 17 C5A MCY A 1 -8.155 -0.700 -4.419 1.00 0.00 C HETATM 0 HO5' MCY A 1 -8.451 3.540 -5.989 1.00 0.00 H new HETATM 0 HN42 MCY A 1 -8.324 -2.059 -2.429 1.00 0.00 H new HETATM 0 HN41 MCY A 1 -8.515 -1.637 -0.724 1.00 0.00 H new HETATM 0 H5A3 MCY A 1 -7.310 -1.361 -4.229 1.00 0.00 H new HETATM 0 H5A2 MCY A 1 -9.073 -1.287 -4.458 1.00 0.00 H new HETATM 0 H5A1 MCY A 1 -8.010 -0.189 -5.371 1.00 0.00 H new HETATM 0 H5'' MCY A 1 -9.348 5.927 -6.429 1.00 0.00 H new HETATM 0 H2'' MCY A 1 -6.223 4.675 -2.256 1.00 0.00 H new HETATM 0 H6 MCY A 1 -8.044 1.960 -4.616 1.00 0.00 H new HETATM 0 H5' MCY A 1 -7.619 6.169 -6.580 1.00 0.00 H new HETATM 0 H4' MCY A 1 -8.693 6.458 -4.282 1.00 0.00 H new HETATM 0 H3' MCY A 1 -6.126 5.230 -5.041 1.00 0.00 H new HETATM 0 H2' MCY A 1 -6.194 3.473 -3.530 1.00 0.00 H new HETATM 0 H1' MCY A 1 -8.557 4.507 -1.978 1.00 0.00 H new ATOM 32 P DC A 2 -5.265 7.607 -4.444 1.00 0.00 P ATOM 33 OP1 DC A 2 -4.664 8.555 -3.480 1.00 0.00 O ATOM 34 OP2 DC A 2 -5.934 8.120 -5.660 1.00 0.00 O ATOM 35 O5' DC A 2 -4.126 6.557 -4.904 1.00 0.00 O ATOM 36 C5' DC A 2 -2.763 6.709 -4.481 1.00 0.00 C ATOM 37 C4' DC A 2 -2.622 6.475 -2.981 1.00 0.00 C ATOM 38 O4' DC A 2 -3.238 5.244 -2.591 1.00 0.00 O ATOM 39 C3' DC A 2 -1.176 6.360 -2.545 1.00 0.00 C ATOM 40 O3' DC A 2 -0.595 7.627 -2.212 1.00 0.00 O ATOM 41 C2' DC A 2 -1.226 5.449 -1.354 1.00 0.00 C ATOM 42 C1' DC A 2 -2.575 4.762 -1.404 1.00 0.00 C ATOM 43 N1 DC A 2 -2.436 3.296 -1.495 1.00 0.00 N ATOM 44 C2 DC A 2 -2.090 2.582 -0.356 1.00 0.00 C ATOM 45 O2 DC A 2 -1.965 3.141 0.727 1.00 0.00 O ATOM 46 N3 DC A 2 -1.940 1.244 -0.466 1.00 0.00 N ATOM 47 C4 DC A 2 -2.127 0.620 -1.639 1.00 0.00 C ATOM 48 N4 DC A 2 -1.918 -0.696 -1.757 1.00 0.00 N ATOM 49 C5 DC A 2 -2.495 1.344 -2.789 1.00 0.00 C ATOM 50 C6 DC A 2 -2.634 2.669 -2.686 1.00 0.00 C ATOM 0 H5' DC A 2 -2.412 7.710 -4.730 1.00 0.00 H new ATOM 0 H5'' DC A 2 -2.131 6.005 -5.023 1.00 0.00 H new ATOM 0 H4' DC A 2 -3.098 7.338 -2.514 1.00 0.00 H new ATOM 0 H3' DC A 2 -0.544 5.977 -3.346 1.00 0.00 H new ATOM 0 H2' DC A 2 -0.416 4.720 -1.387 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.110 6.012 -0.428 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.135 4.982 -0.495 1.00 0.00 H new ATOM 0 H41 DC A 2 -2.064 -1.157 -2.655 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.612 -1.238 -0.949 1.00 0.00 H new ATOM 0 H5 DC A 2 -2.661 0.841 -3.730 1.00 0.00 H new ATOM 0 H6 DC A 2 -2.906 3.248 -3.556 1.00 0.00 H new ATOM 62 P DT A 3 0.570 8.258 -3.133 1.00 0.00 P ATOM 63 OP1 DT A 3 1.206 9.366 -2.385 1.00 0.00 O ATOM 64 OP2 DT A 3 0.013 8.502 -4.482 1.00 0.00 O ATOM 65 O5' DT A 3 1.633 7.043 -3.243 1.00 0.00 O ATOM 66 C5' DT A 3 2.571 6.778 -2.187 1.00 0.00 C ATOM 67 C4' DT A 3 3.950 6.416 -2.735 1.00 0.00 C ATOM 68 O4' DT A 3 3.926 5.114 -3.361 1.00 0.00 O ATOM 69 C3' DT A 3 4.417 7.435 -3.760 1.00 0.00 C ATOM 70 O3' DT A 3 5.731 7.915 -3.438 1.00 0.00 O ATOM 71 C2' DT A 3 4.421 6.700 -5.073 1.00 0.00 C ATOM 72 C1' DT A 3 4.317 5.219 -4.742 1.00 0.00 C ATOM 73 N1 DT A 3 3.362 4.489 -5.622 1.00 0.00 N ATOM 74 C2 DT A 3 3.739 3.219 -6.029 1.00 0.00 C ATOM 75 O2 DT A 3 4.831 2.735 -5.733 1.00 0.00 O ATOM 76 N3 DT A 3 2.826 2.526 -6.801 1.00 0.00 N ATOM 77 C4 DT A 3 1.583 2.983 -7.200 1.00 0.00 C ATOM 78 O4 DT A 3 0.851 2.278 -7.892 1.00 0.00 O ATOM 79 C5 DT A 3 1.271 4.316 -6.734 1.00 0.00 C ATOM 80 C7 DT A 3 -0.079 4.934 -7.086 1.00 0.00 C ATOM 81 C6 DT A 3 2.143 5.016 -5.980 1.00 0.00 C ATOM 0 H5' DT A 3 2.200 5.962 -1.567 1.00 0.00 H new ATOM 0 H5'' DT A 3 2.653 7.655 -1.545 1.00 0.00 H new ATOM 0 H4' DT A 3 4.639 6.408 -1.891 1.00 0.00 H new ATOM 0 H3' DT A 3 3.769 8.311 -3.788 1.00 0.00 H new ATOM 0 H2' DT A 3 3.586 7.017 -5.697 1.00 0.00 H new ATOM 0 H2'' DT A 3 5.333 6.909 -5.631 1.00 0.00 H new ATOM 0 H1' DT A 3 5.285 4.748 -4.915 1.00 0.00 H new ATOM 0 H3 DT A 3 3.094 1.590 -7.105 1.00 0.00 H new ATOM 0 H71 DT A 3 -0.421 4.540 -8.043 1.00 0.00 H new ATOM 0 H72 DT A 3 -0.805 4.687 -6.312 1.00 0.00 H new ATOM 0 H73 DT A 3 0.023 6.017 -7.155 1.00 0.00 H new ATOM 0 H6 DT A 3 1.879 6.010 -5.651 1.00 0.00 H new ATOM 94 P DC A 4 6.013 8.713 -2.063 1.00 0.00 P ATOM 95 OP1 DC A 4 4.764 9.399 -1.660 1.00 0.00 O ATOM 96 OP2 DC A 4 7.259 9.494 -2.230 1.00 0.00 O ATOM 97 O5' DC A 4 6.300 7.524 -1.009 1.00 0.00 O ATOM 98 C5' DC A 4 6.402 7.809 0.393 1.00 0.00 C ATOM 99 C4' DC A 4 6.536 6.538 1.243 1.00 0.00 C ATOM 100 O4' DC A 4 6.157 5.357 0.497 1.00 0.00 O ATOM 101 C3' DC A 4 7.980 6.326 1.717 1.00 0.00 C ATOM 102 O3' DC A 4 8.048 6.348 3.150 1.00 0.00 O ATOM 103 C2' DC A 4 8.368 4.961 1.196 1.00 0.00 C ATOM 104 C1' DC A 4 7.056 4.293 0.859 1.00 0.00 C ATOM 105 N1 DC A 4 7.216 3.300 -0.224 1.00 0.00 N ATOM 106 C2 DC A 4 7.184 1.962 0.138 1.00 0.00 C ATOM 107 O2 DC A 4 7.071 1.641 1.323 1.00 0.00 O ATOM 108 N3 DC A 4 7.314 1.030 -0.840 1.00 0.00 N ATOM 109 C4 DC A 4 7.479 1.385 -2.119 1.00 0.00 C ATOM 110 N4 DC A 4 7.538 0.436 -3.052 1.00 0.00 N ATOM 111 C5 DC A 4 7.533 2.761 -2.499 1.00 0.00 C ATOM 112 C6 DC A 4 7.386 3.682 -1.524 1.00 0.00 C ATOM 0 H5' DC A 4 5.520 8.365 0.713 1.00 0.00 H new ATOM 0 H5'' DC A 4 7.265 8.452 0.568 1.00 0.00 H new ATOM 0 H4' DC A 4 5.872 6.679 2.096 1.00 0.00 H new ATOM 0 H3' DC A 4 8.646 7.110 1.356 1.00 0.00 H new ATOM 0 H2' DC A 4 9.009 5.040 0.318 1.00 0.00 H new ATOM 0 H2'' DC A 4 8.921 4.394 1.945 1.00 0.00 H new ATOM 0 H1' DC A 4 6.665 3.727 1.704 1.00 0.00 H new ATOM 0 H41 DC A 4 7.663 0.691 -4.032 1.00 0.00 H new ATOM 0 H42 DC A 4 7.458 -0.546 -2.787 1.00 0.00 H new ATOM 0 H5 DC A 4 7.686 3.053 -3.528 1.00 0.00 H new ATOM 0 H6 DC A 4 7.403 4.732 -1.774 1.00 0.00 H new ATOM 124 P DA A 5 8.662 7.608 3.944 1.00 0.00 P ATOM 125 OP1 DA A 5 7.767 7.916 5.082 1.00 0.00 O ATOM 126 OP2 DA A 5 8.995 8.664 2.961 1.00 0.00 O ATOM 127 O5' DA A 5 10.040 7.014 4.533 1.00 0.00 O ATOM 128 C5' DA A 5 10.045 5.954 5.501 1.00 0.00 C ATOM 129 C4' DA A 5 9.890 4.579 4.825 1.00 0.00 C ATOM 130 O4' DA A 5 10.640 4.548 3.592 1.00 0.00 O ATOM 131 C3' DA A 5 10.400 3.403 5.693 1.00 0.00 C ATOM 132 O3' DA A 5 9.361 2.441 5.910 1.00 0.00 O ATOM 133 C2' DA A 5 11.499 2.772 4.879 1.00 0.00 C ATOM 134 C1' DA A 5 11.253 3.261 3.467 1.00 0.00 C ATOM 135 N9 DA A 5 12.485 3.327 2.654 1.00 0.00 N ATOM 136 C8 DA A 5 13.734 3.762 2.962 1.00 0.00 C ATOM 137 N7 DA A 5 14.630 3.700 2.034 1.00 0.00 N ATOM 138 C5 DA A 5 13.897 3.161 0.973 1.00 0.00 C ATOM 139 C6 DA A 5 14.234 2.828 -0.343 1.00 0.00 C ATOM 140 N6 DA A 5 15.458 2.989 -0.844 1.00 0.00 N ATOM 141 N1 DA A 5 13.260 2.322 -1.122 1.00 0.00 N ATOM 142 C2 DA A 5 12.028 2.151 -0.634 1.00 0.00 C ATOM 143 N3 DA A 5 11.606 2.429 0.588 1.00 0.00 N ATOM 144 C4 DA A 5 12.595 2.935 1.345 1.00 0.00 C ATOM 0 H5' DA A 5 9.234 6.105 6.213 1.00 0.00 H new ATOM 0 H5'' DA A 5 10.976 5.980 6.068 1.00 0.00 H new ATOM 0 H4' DA A 5 8.820 4.453 4.661 1.00 0.00 H new ATOM 0 H3' DA A 5 10.735 3.744 6.672 1.00 0.00 H new ATOM 0 H2' DA A 5 12.483 3.074 5.238 1.00 0.00 H new ATOM 0 H2'' DA A 5 11.460 1.684 4.935 1.00 0.00 H new ATOM 0 H1' DA A 5 10.611 2.558 2.936 1.00 0.00 H new ATOM 0 H8 DA A 5 13.969 4.145 3.944 1.00 0.00 H new ATOM 0 H61 DA A 5 15.651 2.730 -1.811 1.00 0.00 H new ATOM 0 H62 DA A 5 16.202 3.371 -0.260 1.00 0.00 H new ATOM 0 H2 DA A 5 11.295 1.740 -1.313 1.00 0.00 H new ATOM 156 P DC A 6 8.350 2.567 7.153 1.00 0.00 P ATOM 157 OP1 DC A 6 8.630 3.840 7.857 1.00 0.00 O ATOM 158 OP2 DC A 6 8.373 1.290 7.901 1.00 0.00 O ATOM 159 O5' DC A 6 6.926 2.695 6.415 1.00 0.00 O ATOM 160 C5' DC A 6 6.227 3.937 6.431 1.00 0.00 C ATOM 161 C4' DC A 6 5.274 4.091 5.250 1.00 0.00 C ATOM 162 O4' DC A 6 5.698 3.355 4.070 1.00 0.00 O ATOM 163 C3' DC A 6 3.892 3.573 5.584 1.00 0.00 C ATOM 164 O3' DC A 6 3.074 4.545 6.245 1.00 0.00 O ATOM 165 C2' DC A 6 3.325 3.186 4.254 1.00 0.00 C ATOM 166 C1' DC A 6 4.511 2.908 3.355 1.00 0.00 C ATOM 167 N1 DC A 6 4.557 1.471 3.011 1.00 0.00 N ATOM 168 C2 DC A 6 4.397 1.138 1.673 1.00 0.00 C ATOM 169 O2 DC A 6 4.292 2.022 0.822 1.00 0.00 O ATOM 170 N3 DC A 6 4.353 -0.177 1.336 1.00 0.00 N ATOM 171 C4 DC A 6 4.459 -1.133 2.265 1.00 0.00 C ATOM 172 N4 DC A 6 4.330 -2.412 1.895 1.00 0.00 N ATOM 173 C5 DC A 6 4.633 -0.795 3.645 1.00 0.00 C ATOM 174 C6 DC A 6 4.676 0.511 3.973 1.00 0.00 C ATOM 0 H5' DC A 6 6.947 4.755 6.420 1.00 0.00 H new ATOM 0 H5'' DC A 6 5.664 4.020 7.360 1.00 0.00 H new ATOM 0 H4' DC A 6 5.270 5.161 5.043 1.00 0.00 H new ATOM 0 H3' DC A 6 3.932 2.743 6.289 1.00 0.00 H new ATOM 0 H2' DC A 6 2.689 2.305 4.343 1.00 0.00 H new ATOM 0 H2'' DC A 6 2.707 3.986 3.847 1.00 0.00 H new ATOM 0 H1' DC A 6 4.441 3.443 2.408 1.00 0.00 H new ATOM 0 H41 DC A 6 4.408 -3.154 2.590 1.00 0.00 H new ATOM 0 H42 DC A 6 4.154 -2.645 0.918 1.00 0.00 H new ATOM 0 H5 DC A 6 4.727 -1.562 4.399 1.00 0.00 H new ATOM 0 H6 DC A 6 4.806 0.800 5.005 1.00 0.00 H new ATOM 186 P DT A 7 2.098 4.087 7.449 1.00 0.00 P ATOM 187 OP1 DT A 7 2.059 5.176 8.451 1.00 0.00 O ATOM 188 OP2 DT A 7 2.489 2.720 7.867 1.00 0.00 O ATOM 189 O5' DT A 7 0.651 3.999 6.734 1.00 0.00 O ATOM 190 C5' DT A 7 -0.132 5.180 6.528 1.00 0.00 C ATOM 191 C4' DT A 7 -0.202 5.571 5.047 1.00 0.00 C ATOM 192 O4' DT A 7 0.838 4.945 4.271 1.00 0.00 O ATOM 193 C3' DT A 7 -1.521 5.172 4.398 1.00 0.00 C ATOM 194 O3' DT A 7 -2.478 6.234 4.484 1.00 0.00 O ATOM 195 C2' DT A 7 -1.170 4.874 2.957 1.00 0.00 C ATOM 196 C1' DT A 7 0.324 4.650 2.949 1.00 0.00 C ATOM 197 N1 DT A 7 0.539 3.277 2.554 1.00 0.00 N ATOM 198 C2 DT A 7 0.622 3.054 1.203 1.00 0.00 C ATOM 199 O2 DT A 7 0.637 3.973 0.383 1.00 0.00 O ATOM 200 N3 DT A 7 0.710 1.757 0.816 1.00 0.00 N ATOM 201 C4 DT A 7 0.761 0.656 1.668 1.00 0.00 C ATOM 202 O4 DT A 7 0.858 -0.479 1.228 1.00 0.00 O ATOM 203 C5 DT A 7 0.684 0.992 3.071 1.00 0.00 C ATOM 204 C7 DT A 7 0.805 -0.108 4.119 1.00 0.00 C ATOM 205 C6 DT A 7 0.559 2.264 3.466 1.00 0.00 C ATOM 0 H5' DT A 7 0.296 6.003 7.101 1.00 0.00 H new ATOM 0 H5'' DT A 7 -1.141 5.017 6.908 1.00 0.00 H new ATOM 0 H4' DT A 7 -0.090 6.655 5.046 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.978 4.315 4.894 1.00 0.00 H new ATOM 0 H2' DT A 7 -1.702 3.993 2.597 1.00 0.00 H new ATOM 0 H2'' DT A 7 -1.447 5.703 2.305 1.00 0.00 H new ATOM 0 H1' DT A 7 0.851 5.299 2.250 1.00 0.00 H new ATOM 0 H3 DT A 7 0.742 1.572 -0.187 1.00 0.00 H new ATOM 0 H71 DT A 7 1.248 0.301 5.027 1.00 0.00 H new ATOM 0 H72 DT A 7 -0.184 -0.505 4.345 1.00 0.00 H new ATOM 0 H73 DT A 7 1.438 -0.908 3.735 1.00 0.00 H new ATOM 0 H6 DT A 7 0.473 2.491 4.518 1.00 0.00 H new ATOM 218 P DC A 8 -3.965 5.975 5.035 1.00 0.00 P ATOM 219 OP1 DC A 8 -4.011 6.413 6.448 1.00 0.00 O ATOM 220 OP2 DC A 8 -4.361 4.597 4.678 1.00 0.00 O ATOM 221 O5' DC A 8 -4.853 7.001 4.161 1.00 0.00 O ATOM 222 C5' DC A 8 -4.521 7.318 2.800 1.00 0.00 C ATOM 223 C4' DC A 8 -5.382 6.529 1.798 1.00 0.00 C ATOM 224 O4' DC A 8 -4.751 5.304 1.365 1.00 0.00 O ATOM 225 C3' DC A 8 -6.726 6.116 2.385 1.00 0.00 C ATOM 226 O3' DC A 8 -7.692 7.186 2.317 1.00 0.00 O ATOM 227 C2' DC A 8 -7.103 4.904 1.563 1.00 0.00 C ATOM 228 C1' DC A 8 -5.791 4.362 1.000 1.00 0.00 C ATOM 229 N1 DC A 8 -5.530 3.010 1.543 1.00 0.00 N ATOM 230 C2 DC A 8 -5.552 1.935 0.660 1.00 0.00 C ATOM 231 O2 DC A 8 -5.673 2.122 -0.554 1.00 0.00 O ATOM 232 N3 DC A 8 -5.420 0.681 1.176 1.00 0.00 N ATOM 233 C4 DC A 8 -5.271 0.483 2.484 1.00 0.00 C ATOM 234 N4 DC A 8 -5.199 -0.765 2.939 1.00 0.00 N ATOM 235 C5 DC A 8 -5.230 1.585 3.393 1.00 0.00 C ATOM 236 C6 DC A 8 -5.362 2.820 2.883 1.00 0.00 C ATOM 0 H5' DC A 8 -3.468 7.100 2.624 1.00 0.00 H new ATOM 0 H5'' DC A 8 -4.658 8.386 2.633 1.00 0.00 H new ATOM 0 H4' DC A 8 -5.512 7.217 0.962 1.00 0.00 H new ATOM 0 H3' DC A 8 -6.686 5.886 3.450 1.00 0.00 H new ATOM 0 H2' DC A 8 -7.605 4.156 2.176 1.00 0.00 H new ATOM 0 H2'' DC A 8 -7.791 5.173 0.762 1.00 0.00 H new ATOM 0 H1' DC A 8 -5.829 4.262 -0.085 1.00 0.00 H new ATOM 0 H41 DC A 8 -5.085 -0.938 3.938 1.00 0.00 H new ATOM 0 H42 DC A 8 -5.258 -1.549 2.289 1.00 0.00 H new ATOM 0 H5 DC A 8 -5.097 1.430 4.454 1.00 0.00 H new ATOM 0 H6 DC A 8 -5.335 3.675 3.543 1.00 0.00 H new ATOM 248 P DC A 9 -9.206 6.968 1.799 1.00 0.00 P ATOM 249 OP1 DC A 9 -9.791 8.297 1.515 1.00 0.00 O ATOM 250 OP2 DC A 9 -9.887 6.050 2.739 1.00 0.00 O ATOM 251 O5' DC A 9 -9.006 6.195 0.405 1.00 0.00 O ATOM 252 C5' DC A 9 -9.346 6.808 -0.836 1.00 0.00 C ATOM 253 C4' DC A 9 -10.637 6.228 -1.406 1.00 0.00 C ATOM 254 O4' DC A 9 -10.551 4.797 -1.491 1.00 0.00 O ATOM 255 C3' DC A 9 -11.851 6.556 -0.548 1.00 0.00 C ATOM 256 O3' DC A 9 -12.511 7.741 -1.000 1.00 0.00 O ATOM 257 C2' DC A 9 -12.731 5.352 -0.684 1.00 0.00 C ATOM 258 C1' DC A 9 -11.808 4.217 -1.101 1.00 0.00 C ATOM 259 N1 DC A 9 -11.612 3.277 0.018 1.00 0.00 N ATOM 260 C2 DC A 9 -11.571 1.928 -0.276 1.00 0.00 C ATOM 261 O2 DC A 9 -11.687 1.544 -1.439 1.00 0.00 O ATOM 262 N3 DC A 9 -11.388 1.056 0.748 1.00 0.00 N ATOM 263 C4 DC A 9 -11.251 1.477 2.007 1.00 0.00 C ATOM 264 N4 DC A 9 -11.071 0.573 2.974 1.00 0.00 N ATOM 265 C5 DC A 9 -11.293 2.875 2.318 1.00 0.00 C ATOM 266 C6 DC A 9 -11.473 3.732 1.300 1.00 0.00 C ATOM 0 H5' DC A 9 -8.534 6.664 -1.549 1.00 0.00 H new ATOM 0 H5'' DC A 9 -9.459 7.883 -0.694 1.00 0.00 H new ATOM 0 H4' DC A 9 -10.759 6.678 -2.391 1.00 0.00 H new ATOM 0 H3' DC A 9 -11.582 6.760 0.488 1.00 0.00 H new ATOM 0 H2' DC A 9 -13.232 5.124 0.257 1.00 0.00 H new ATOM 0 H2'' DC A 9 -13.510 5.518 -1.428 1.00 0.00 H new ATOM 0 HO3' DC A 9 -13.286 7.922 -0.429 1.00 0.00 H new ATOM 0 H1' DC A 9 -12.244 3.660 -1.930 1.00 0.00 H new ATOM 0 H41 DC A 9 -10.964 0.876 3.942 1.00 0.00 H new ATOM 0 H42 DC A 9 -11.040 -0.420 2.744 1.00 0.00 H new ATOM 0 H5 DC A 9 -11.184 3.226 3.333 1.00 0.00 H new ATOM 0 H6 DC A 9 -11.508 4.793 1.496 1.00 0.00 H new TER 279 DC A 9 HETATM 280 N1 MCY B 1 -8.318 -2.565 2.596 1.00 0.00 N HETATM 281 C2 MCY B 1 -8.519 -2.179 1.294 1.00 0.00 C HETATM 282 N3 MCY B 1 -8.571 -0.855 1.035 1.00 0.00 N HETATM 283 C4 MCY B 1 -8.433 0.057 2.009 1.00 0.00 C HETATM 284 C5 MCY B 1 -8.250 -0.336 3.289 1.00 0.00 C HETATM 285 C6 MCY B 1 -8.190 -1.643 3.579 1.00 0.00 C HETATM 286 O2 MCY B 1 -8.646 -3.019 0.405 1.00 0.00 O HETATM 287 N4 MCY B 1 -8.417 1.345 1.687 1.00 0.00 N HETATM 288 C1' MCY B 1 -8.183 -4.003 2.862 1.00 0.00 C HETATM 289 C2' MCY B 1 -6.735 -4.348 3.156 1.00 0.00 C HETATM 290 C3' MCY B 1 -6.777 -5.443 4.193 1.00 0.00 C HETATM 291 C4' MCY B 1 -8.244 -5.527 4.623 1.00 0.00 C HETATM 292 O4' MCY B 1 -8.923 -4.398 4.027 1.00 0.00 O HETATM 293 O3' MCY B 1 -6.318 -6.686 3.644 1.00 0.00 O HETATM 294 C5' MCY B 1 -8.372 -5.517 6.147 1.00 0.00 C HETATM 295 O5' MCY B 1 -8.234 -4.197 6.680 1.00 0.00 O HETATM 296 C5A MCY B 1 -8.148 0.695 4.409 1.00 0.00 C HETATM 0 HO5' MCY B 1 -8.446 -3.540 5.985 1.00 0.00 H new HETATM 0 HN42 MCY B 1 -8.313 2.052 2.415 1.00 0.00 H new HETATM 0 HN41 MCY B 1 -8.509 1.628 0.711 1.00 0.00 H new HETATM 0 H5A3 MCY B 1 -7.303 1.356 4.219 1.00 0.00 H new HETATM 0 H5A2 MCY B 1 -9.066 1.282 4.448 1.00 0.00 H new HETATM 0 H5A1 MCY B 1 -8.003 0.185 5.361 1.00 0.00 H new HETATM 0 H5'' MCY B 1 -9.341 -5.926 6.434 1.00 0.00 H new HETATM 0 H2'' MCY B 1 -6.222 -4.682 2.254 1.00 0.00 H new HETATM 0 H6 MCY B 1 -8.038 -1.965 4.609 1.00 0.00 H new HETATM 0 H5' MCY B 1 -7.611 -6.166 6.581 1.00 0.00 H new HETATM 0 H4' MCY B 1 -8.693 -6.461 4.286 1.00 0.00 H new HETATM 0 H3' MCY B 1 -6.123 -5.233 5.039 1.00 0.00 H new HETATM 0 H2' MCY B 1 -6.193 -3.478 3.527 1.00 0.00 H new HETATM 0 H1' MCY B 1 -8.556 -4.516 1.975 1.00 0.00 H new ATOM 311 P DC B 2 -5.249 -7.602 4.436 1.00 0.00 P ATOM 312 OP1 DC B 2 -4.649 -8.547 3.468 1.00 0.00 O ATOM 313 OP2 DC B 2 -5.902 -8.118 5.660 1.00 0.00 O ATOM 314 O5' DC B 2 -4.114 -6.541 4.883 1.00 0.00 O ATOM 315 C5' DC B 2 -2.750 -6.696 4.464 1.00 0.00 C ATOM 316 C4' DC B 2 -2.605 -6.465 2.964 1.00 0.00 C ATOM 317 O4' DC B 2 -3.217 -5.235 2.571 1.00 0.00 O ATOM 318 C3' DC B 2 -1.157 -6.354 2.532 1.00 0.00 C ATOM 319 O3' DC B 2 -0.577 -7.623 2.204 1.00 0.00 O ATOM 320 C2' DC B 2 -1.201 -5.445 1.340 1.00 0.00 C ATOM 321 C1' DC B 2 -2.548 -4.752 1.388 1.00 0.00 C ATOM 322 N1 DC B 2 -2.406 -3.290 1.488 1.00 0.00 N ATOM 323 C2 DC B 2 -2.027 -2.572 0.363 1.00 0.00 C ATOM 324 O2 DC B 2 -1.885 -3.131 -0.719 1.00 0.00 O ATOM 325 N3 DC B 2 -1.871 -1.230 0.483 1.00 0.00 N ATOM 326 C4 DC B 2 -2.091 -0.614 1.664 1.00 0.00 C ATOM 327 N4 DC B 2 -1.889 0.705 1.822 1.00 0.00 N ATOM 328 C5 DC B 2 -2.491 -1.350 2.793 1.00 0.00 C ATOM 329 C6 DC B 2 -2.632 -2.671 2.675 1.00 0.00 C ATOM 0 H5' DC B 2 -2.401 -7.697 4.716 1.00 0.00 H new ATOM 0 H5'' DC B 2 -2.118 -5.992 5.006 1.00 0.00 H new ATOM 0 H4' DC B 2 -3.081 -7.327 2.497 1.00 0.00 H new ATOM 0 H3' DC B 2 -0.526 -5.971 3.334 1.00 0.00 H new ATOM 0 H2' DC B 2 -0.388 -4.719 1.373 1.00 0.00 H new ATOM 0 H2'' DC B 2 -1.086 -6.010 0.415 1.00 0.00 H new ATOM 0 H1' DC B 2 -3.104 -4.966 0.475 1.00 0.00 H new ATOM 0 H41 DC B 2 -2.064 1.143 2.726 1.00 0.00 H new ATOM 0 H42 DC B 2 -1.561 1.268 1.037 1.00 0.00 H new ATOM 0 H5 DC B 2 -2.680 -0.857 3.735 1.00 0.00 H new ATOM 0 H6 DC B 2 -2.929 -3.255 3.533 1.00 0.00 H new ATOM 341 P DT B 3 0.584 -8.248 3.135 1.00 0.00 P ATOM 342 OP1 DT B 3 1.224 -9.361 2.397 1.00 0.00 O ATOM 343 OP2 DT B 3 0.018 -8.484 4.482 1.00 0.00 O ATOM 344 O5' DT B 3 1.645 -7.032 3.243 1.00 0.00 O ATOM 345 C5' DT B 3 2.586 -6.769 2.189 1.00 0.00 C ATOM 346 C4' DT B 3 3.963 -6.405 2.739 1.00 0.00 C ATOM 347 O4' DT B 3 3.938 -5.103 3.366 1.00 0.00 O ATOM 348 C3' DT B 3 4.430 -7.423 3.765 1.00 0.00 C ATOM 349 O3' DT B 3 5.745 -7.902 3.444 1.00 0.00 O ATOM 350 C2' DT B 3 4.433 -6.689 5.078 1.00 0.00 C ATOM 351 C1' DT B 3 4.327 -5.208 4.748 1.00 0.00 C ATOM 352 N1 DT B 3 3.370 -4.480 5.626 1.00 0.00 N ATOM 353 C2 DT B 3 3.744 -3.209 6.033 1.00 0.00 C ATOM 354 O2 DT B 3 4.835 -2.722 5.737 1.00 0.00 O ATOM 355 N3 DT B 3 2.829 -2.517 6.804 1.00 0.00 N ATOM 356 C4 DT B 3 1.588 -2.977 7.204 1.00 0.00 C ATOM 357 O4 DT B 3 0.854 -2.274 7.895 1.00 0.00 O ATOM 358 C5 DT B 3 1.279 -4.311 6.739 1.00 0.00 C ATOM 359 C7 DT B 3 -0.069 -4.933 7.093 1.00 0.00 C ATOM 360 C6 DT B 3 2.153 -5.010 5.986 1.00 0.00 C ATOM 0 H5' DT B 3 2.216 -5.955 1.566 1.00 0.00 H new ATOM 0 H5'' DT B 3 2.670 -7.647 1.549 1.00 0.00 H new ATOM 0 H4' DT B 3 4.652 -6.396 1.895 1.00 0.00 H new ATOM 0 H3' DT B 3 3.782 -8.299 3.793 1.00 0.00 H new ATOM 0 H2' DT B 3 3.598 -7.008 5.702 1.00 0.00 H new ATOM 0 H2'' DT B 3 5.346 -6.897 5.636 1.00 0.00 H new ATOM 0 H1' DT B 3 5.294 -4.736 4.924 1.00 0.00 H new ATOM 0 H3 DT B 3 3.094 -1.579 7.106 1.00 0.00 H new ATOM 0 H71 DT B 3 -0.411 -4.540 8.051 1.00 0.00 H new ATOM 0 H72 DT B 3 -0.797 -4.688 6.320 1.00 0.00 H new ATOM 0 H73 DT B 3 0.037 -6.016 7.162 1.00 0.00 H new ATOM 0 H6 DT B 3 1.892 -6.006 5.659 1.00 0.00 H new ATOM 373 P DC B 4 6.028 -8.703 2.070 1.00 0.00 P ATOM 374 OP1 DC B 4 4.780 -9.391 1.668 1.00 0.00 O ATOM 375 OP2 DC B 4 7.276 -9.481 2.237 1.00 0.00 O ATOM 376 O5' DC B 4 6.313 -7.515 1.013 1.00 0.00 O ATOM 377 C5' DC B 4 6.415 -7.803 -0.389 1.00 0.00 C ATOM 378 C4' DC B 4 6.548 -6.533 -1.241 1.00 0.00 C ATOM 379 O4' DC B 4 6.167 -5.351 -0.497 1.00 0.00 O ATOM 380 C3' DC B 4 7.991 -6.319 -1.715 1.00 0.00 C ATOM 381 O3' DC B 4 8.061 -6.343 -3.147 1.00 0.00 O ATOM 382 C2' DC B 4 8.377 -4.953 -1.195 1.00 0.00 C ATOM 383 C1' DC B 4 7.064 -4.287 -0.860 1.00 0.00 C ATOM 384 N1 DC B 4 7.223 -3.292 0.222 1.00 0.00 N ATOM 385 C2 DC B 4 7.187 -1.955 -0.139 1.00 0.00 C ATOM 386 O2 DC B 4 7.073 -1.635 -1.325 1.00 0.00 O ATOM 387 N3 DC B 4 7.314 -1.022 0.839 1.00 0.00 N ATOM 388 C4 DC B 4 7.480 -1.377 2.118 1.00 0.00 C ATOM 389 N4 DC B 4 7.536 -0.428 3.052 1.00 0.00 N ATOM 390 C5 DC B 4 7.539 -2.753 2.497 1.00 0.00 C ATOM 391 C6 DC B 4 7.396 -3.674 1.523 1.00 0.00 C ATOM 0 H5' DC B 4 5.534 -8.360 -0.707 1.00 0.00 H new ATOM 0 H5'' DC B 4 7.278 -8.446 -0.563 1.00 0.00 H new ATOM 0 H4' DC B 4 5.885 -6.677 -2.094 1.00 0.00 H new ATOM 0 H3' DC B 4 8.658 -7.102 -1.353 1.00 0.00 H new ATOM 0 H2' DC B 4 9.018 -5.030 -0.317 1.00 0.00 H new ATOM 0 H2'' DC B 4 8.929 -4.385 -1.944 1.00 0.00 H new ATOM 0 H1' DC B 4 6.672 -3.723 -1.706 1.00 0.00 H new ATOM 0 H41 DC B 4 7.662 -0.683 4.031 1.00 0.00 H new ATOM 0 H42 DC B 4 7.453 0.554 2.787 1.00 0.00 H new ATOM 0 H5 DC B 4 7.692 -3.045 3.525 1.00 0.00 H new ATOM 0 H6 DC B 4 7.418 -4.724 1.773 1.00 0.00 H new ATOM 403 P DA B 5 8.677 -7.603 -3.939 1.00 0.00 P ATOM 404 OP1 DA B 5 7.783 -7.915 -5.077 1.00 0.00 O ATOM 405 OP2 DA B 5 9.012 -8.657 -2.954 1.00 0.00 O ATOM 406 O5' DA B 5 10.054 -7.008 -4.529 1.00 0.00 O ATOM 407 C5' DA B 5 10.057 -5.949 -5.498 1.00 0.00 C ATOM 408 C4' DA B 5 9.899 -4.573 -4.824 1.00 0.00 C ATOM 409 O4' DA B 5 10.648 -4.539 -3.591 1.00 0.00 O ATOM 410 C3' DA B 5 10.407 -3.397 -5.693 1.00 0.00 C ATOM 411 O3' DA B 5 9.367 -2.438 -5.913 1.00 0.00 O ATOM 412 C2' DA B 5 11.506 -2.764 -4.880 1.00 0.00 C ATOM 413 C1' DA B 5 11.259 -3.251 -3.467 1.00 0.00 C ATOM 414 N9 DA B 5 12.490 -3.314 -2.653 1.00 0.00 N ATOM 415 C8 DA B 5 13.740 -3.748 -2.959 1.00 0.00 C ATOM 416 N7 DA B 5 14.636 -3.684 -2.031 1.00 0.00 N ATOM 417 C5 DA B 5 13.901 -3.145 -0.971 1.00 0.00 C ATOM 418 C6 DA B 5 14.237 -2.810 0.345 1.00 0.00 C ATOM 419 N6 DA B 5 15.461 -2.969 0.847 1.00 0.00 N ATOM 420 N1 DA B 5 13.262 -2.303 1.122 1.00 0.00 N ATOM 421 C2 DA B 5 12.030 -2.135 0.634 1.00 0.00 C ATOM 422 N3 DA B 5 11.609 -2.415 -0.589 1.00 0.00 N ATOM 423 C4 DA B 5 12.600 -2.921 -1.345 1.00 0.00 C ATOM 0 H5' DA B 5 9.246 -6.103 -6.210 1.00 0.00 H new ATOM 0 H5'' DA B 5 10.988 -5.974 -6.064 1.00 0.00 H new ATOM 0 H4' DA B 5 8.828 -4.449 -4.661 1.00 0.00 H new ATOM 0 H3' DA B 5 10.743 -3.738 -6.672 1.00 0.00 H new ATOM 0 H2' DA B 5 12.490 -3.067 -5.238 1.00 0.00 H new ATOM 0 H2'' DA B 5 11.467 -1.676 -4.938 1.00 0.00 H new ATOM 0 H1' DA B 5 10.615 -2.549 -2.938 1.00 0.00 H new ATOM 0 H8 DA B 5 13.976 -4.132 -3.941 1.00 0.00 H new ATOM 0 H61 DA B 5 15.653 -2.708 1.814 1.00 0.00 H new ATOM 0 H62 DA B 5 16.206 -3.351 0.264 1.00 0.00 H new ATOM 0 H2 DA B 5 11.296 -1.725 1.313 1.00 0.00 H new ATOM 435 P DC B 6 8.358 -2.566 -7.157 1.00 0.00 P ATOM 436 OP1 DC B 6 8.641 -3.840 -7.858 1.00 0.00 O ATOM 437 OP2 DC B 6 8.379 -1.291 -7.906 1.00 0.00 O ATOM 438 O5' DC B 6 6.933 -2.696 -6.420 1.00 0.00 O ATOM 439 C5' DC B 6 6.236 -3.940 -6.434 1.00 0.00 C ATOM 440 C4' DC B 6 5.281 -4.091 -5.253 1.00 0.00 C ATOM 441 O4' DC B 6 5.706 -3.354 -4.075 1.00 0.00 O ATOM 442 C3' DC B 6 3.899 -3.574 -5.588 1.00 0.00 C ATOM 443 O3' DC B 6 3.079 -4.547 -6.246 1.00 0.00 O ATOM 444 C2' DC B 6 3.334 -3.185 -4.258 1.00 0.00 C ATOM 445 C1' DC B 6 4.521 -2.907 -3.359 1.00 0.00 C ATOM 446 N1 DC B 6 4.564 -1.470 -3.014 1.00 0.00 N ATOM 447 C2 DC B 6 4.398 -1.138 -1.677 1.00 0.00 C ATOM 448 O2 DC B 6 4.294 -2.022 -0.827 1.00 0.00 O ATOM 449 N3 DC B 6 4.347 0.177 -1.340 1.00 0.00 N ATOM 450 C4 DC B 6 4.454 1.134 -2.268 1.00 0.00 C ATOM 451 N4 DC B 6 4.318 2.412 -1.899 1.00 0.00 N ATOM 452 C5 DC B 6 4.636 0.797 -3.648 1.00 0.00 C ATOM 453 C6 DC B 6 4.685 -0.509 -3.976 1.00 0.00 C ATOM 0 H5' DC B 6 6.958 -4.757 -6.420 1.00 0.00 H new ATOM 0 H5'' DC B 6 5.674 -4.027 -7.364 1.00 0.00 H new ATOM 0 H4' DC B 6 5.276 -5.161 -5.045 1.00 0.00 H new ATOM 0 H3' DC B 6 3.939 -2.746 -6.296 1.00 0.00 H new ATOM 0 H2' DC B 6 2.699 -2.304 -4.348 1.00 0.00 H new ATOM 0 H2'' DC B 6 2.715 -3.984 -3.849 1.00 0.00 H new ATOM 0 H1' DC B 6 4.454 -3.442 -2.412 1.00 0.00 H new ATOM 0 H41 DC B 6 4.397 3.155 -2.594 1.00 0.00 H new ATOM 0 H42 DC B 6 4.136 2.644 -0.923 1.00 0.00 H new ATOM 0 H5 DC B 6 4.731 1.565 -4.401 1.00 0.00 H new ATOM 0 H6 DC B 6 4.821 -0.798 -5.008 1.00 0.00 H new ATOM 465 P DT B 7 2.103 -4.093 -7.453 1.00 0.00 P ATOM 466 OP1 DT B 7 2.067 -5.184 -8.453 1.00 0.00 O ATOM 467 OP2 DT B 7 2.489 -2.726 -7.871 1.00 0.00 O ATOM 468 O5' DT B 7 0.653 -4.008 -6.740 1.00 0.00 O ATOM 469 C5' DT B 7 -0.129 -5.190 -6.532 1.00 0.00 C ATOM 470 C4' DT B 7 -0.192 -5.582 -5.051 1.00 0.00 C ATOM 471 O4' DT B 7 0.855 -4.961 -4.281 1.00 0.00 O ATOM 472 C3' DT B 7 -1.507 -5.178 -4.393 1.00 0.00 C ATOM 473 O3' DT B 7 -2.466 -6.238 -4.469 1.00 0.00 O ATOM 474 C2' DT B 7 -1.145 -4.880 -2.954 1.00 0.00 C ATOM 475 C1' DT B 7 0.351 -4.663 -2.956 1.00 0.00 C ATOM 476 N1 DT B 7 0.572 -3.290 -2.563 1.00 0.00 N ATOM 477 C2 DT B 7 0.668 -3.065 -1.211 1.00 0.00 C ATOM 478 O2 DT B 7 0.701 -3.982 -0.391 1.00 0.00 O ATOM 479 N3 DT B 7 0.757 -1.763 -0.827 1.00 0.00 N ATOM 480 C4 DT B 7 0.799 -0.669 -1.686 1.00 0.00 C ATOM 481 O4 DT B 7 0.916 0.461 -1.256 1.00 0.00 O ATOM 482 C5 DT B 7 0.709 -1.006 -3.084 1.00 0.00 C ATOM 483 C7 DT B 7 0.821 0.096 -4.131 1.00 0.00 C ATOM 484 C6 DT B 7 0.582 -2.278 -3.477 1.00 0.00 C ATOM 0 H5' DT B 7 0.296 -6.012 -7.107 1.00 0.00 H new ATOM 0 H5'' DT B 7 -1.139 -5.027 -6.908 1.00 0.00 H new ATOM 0 H4' DT B 7 -0.084 -6.667 -5.051 1.00 0.00 H new ATOM 0 H3' DT B 7 -1.964 -4.321 -4.887 1.00 0.00 H new ATOM 0 H2' DT B 7 -1.670 -3.996 -2.591 1.00 0.00 H new ATOM 0 H2'' DT B 7 -1.422 -5.707 -2.299 1.00 0.00 H new ATOM 0 H1' DT B 7 0.881 -5.314 -2.261 1.00 0.00 H new ATOM 0 H3 DT B 7 0.796 -1.573 0.174 1.00 0.00 H new ATOM 0 H71 DT B 7 1.256 -0.312 -5.043 1.00 0.00 H new ATOM 0 H72 DT B 7 -0.170 0.494 -4.348 1.00 0.00 H new ATOM 0 H73 DT B 7 1.458 0.895 -3.751 1.00 0.00 H new ATOM 0 H6 DT B 7 0.486 -2.506 -4.528 1.00 0.00 H new ATOM 497 P DC B 8 -3.951 -5.983 -5.029 1.00 0.00 P ATOM 498 OP1 DC B 8 -3.989 -6.428 -6.440 1.00 0.00 O ATOM 499 OP2 DC B 8 -4.350 -4.603 -4.681 1.00 0.00 O ATOM 500 O5' DC B 8 -4.840 -7.005 -4.154 1.00 0.00 O ATOM 501 C5' DC B 8 -4.508 -7.320 -2.792 1.00 0.00 C ATOM 502 C4' DC B 8 -5.373 -6.533 -1.791 1.00 0.00 C ATOM 503 O4' DC B 8 -4.745 -5.307 -1.358 1.00 0.00 O ATOM 504 C3' DC B 8 -6.716 -6.124 -2.380 1.00 0.00 C ATOM 505 O3' DC B 8 -7.679 -7.197 -2.315 1.00 0.00 O ATOM 506 C2' DC B 8 -7.099 -4.913 -1.558 1.00 0.00 C ATOM 507 C1' DC B 8 -5.790 -4.367 -0.994 1.00 0.00 C ATOM 508 N1 DC B 8 -5.531 -3.014 -1.535 1.00 0.00 N ATOM 509 C2 DC B 8 -5.565 -1.937 -0.654 1.00 0.00 C ATOM 510 O2 DC B 8 -5.686 -2.123 0.560 1.00 0.00 O ATOM 511 N3 DC B 8 -5.438 -0.682 -1.172 1.00 0.00 N ATOM 512 C4 DC B 8 -5.282 -0.486 -2.479 1.00 0.00 C ATOM 513 N4 DC B 8 -5.215 0.761 -2.937 1.00 0.00 N ATOM 514 C5 DC B 8 -5.229 -1.590 -3.386 1.00 0.00 C ATOM 515 C6 DC B 8 -5.356 -2.824 -2.874 1.00 0.00 C ATOM 0 H5' DC B 8 -3.456 -7.098 -2.615 1.00 0.00 H new ATOM 0 H5'' DC B 8 -4.641 -8.389 -2.624 1.00 0.00 H new ATOM 0 H4' DC B 8 -5.503 -7.220 -0.955 1.00 0.00 H new ATOM 0 H3' DC B 8 -6.674 -5.893 -3.444 1.00 0.00 H new ATOM 0 H2' DC B 8 -7.603 -4.166 -2.172 1.00 0.00 H new ATOM 0 H2'' DC B 8 -7.787 -5.185 -0.758 1.00 0.00 H new ATOM 0 H1' DC B 8 -5.831 -4.267 0.091 1.00 0.00 H new ATOM 0 H41 DC B 8 -5.096 0.932 -3.935 1.00 0.00 H new ATOM 0 H42 DC B 8 -5.283 1.546 -2.290 1.00 0.00 H new ATOM 0 H5 DC B 8 -5.092 -1.436 -4.446 1.00 0.00 H new ATOM 0 H6 DC B 8 -5.319 -3.679 -3.532 1.00 0.00 H new ATOM 527 P DC B 9 -9.194 -6.984 -1.797 1.00 0.00 P ATOM 528 OP1 DC B 9 -9.775 -8.315 -1.512 1.00 0.00 O ATOM 529 OP2 DC B 9 -9.879 -6.069 -2.739 1.00 0.00 O ATOM 530 O5' DC B 9 -8.997 -6.208 -0.405 1.00 0.00 O ATOM 531 C5' DC B 9 -9.335 -6.820 0.838 1.00 0.00 C ATOM 532 C4' DC B 9 -10.626 -6.239 1.407 1.00 0.00 C ATOM 533 O4' DC B 9 -10.543 -4.809 1.490 1.00 0.00 O ATOM 534 C3' DC B 9 -11.839 -6.569 0.548 1.00 0.00 C ATOM 535 O3' DC B 9 -12.498 -7.756 1.000 1.00 0.00 O ATOM 536 C2' DC B 9 -12.722 -5.367 0.683 1.00 0.00 C ATOM 537 C1' DC B 9 -11.801 -4.231 1.101 1.00 0.00 C ATOM 538 N1 DC B 9 -11.606 -3.290 -0.019 1.00 0.00 N ATOM 539 C2 DC B 9 -11.570 -1.941 0.275 1.00 0.00 C ATOM 540 O2 DC B 9 -11.689 -1.556 1.437 1.00 0.00 O ATOM 541 N3 DC B 9 -11.390 -1.068 -0.750 1.00 0.00 N ATOM 542 C4 DC B 9 -11.250 -1.490 -2.008 1.00 0.00 C ATOM 543 N4 DC B 9 -11.072 -0.585 -2.976 1.00 0.00 N ATOM 544 C5 DC B 9 -11.287 -2.888 -2.318 1.00 0.00 C ATOM 545 C6 DC B 9 -11.465 -3.745 -1.300 1.00 0.00 C ATOM 0 H5' DC B 9 -8.523 -6.675 1.550 1.00 0.00 H new ATOM 0 H5'' DC B 9 -9.448 -7.895 0.698 1.00 0.00 H new ATOM 0 H4' DC B 9 -10.746 -6.687 2.393 1.00 0.00 H new ATOM 0 H3' DC B 9 -11.568 -6.772 -0.488 1.00 0.00 H new ATOM 0 H2' DC B 9 -13.223 -5.140 -0.258 1.00 0.00 H new ATOM 0 H2'' DC B 9 -13.501 -5.534 1.426 1.00 0.00 H new ATOM 0 HO3' DC B 9 -13.273 -7.938 0.428 1.00 0.00 H new ATOM 0 H1' DC B 9 -12.237 -3.675 1.931 1.00 0.00 H new ATOM 0 H41 DC B 9 -10.963 -0.888 -3.944 1.00 0.00 H new ATOM 0 H42 DC B 9 -11.045 0.409 -2.747 1.00 0.00 H new ATOM 0 H5 DC B 9 -11.176 -3.240 -3.333 1.00 0.00 H new ATOM 0 H6 DC B 9 -11.497 -4.807 -1.496 1.00 0.00 H new TER 557 DC B 9 CONECT 1 2 6 9 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 8 CONECT 5 4 6 17 CONECT 6 1 5 18 CONECT 7 2 CONECT 8 4 19 20 CONECT 9 1 10 13 21 CONECT 10 9 11 22 23 CONECT 11 10 12 14 24 CONECT 12 11 13 15 25 CONECT 13 9 12 CONECT 14 11 32 CONECT 15 12 16 26 27 CONECT 16 15 28 CONECT 17 5 29 30 31 CONECT 18 6 CONECT 19 8 CONECT 20 8 CONECT 21 9 CONECT 22 10 CONECT 23 10 CONECT 24 11 CONECT 25 12 CONECT 26 15 CONECT 27 15 CONECT 28 16 CONECT 29 17 CONECT 30 17 CONECT 31 17 CONECT 32 14 CONECT 280 281 285 288 CONECT 281 280 282 286 CONECT 282 281 283 CONECT 283 282 284 287 CONECT 284 283 285 296 CONECT 285 280 284 297 CONECT 286 281 CONECT 287 283 298 299 CONECT 288 280 289 292 300 CONECT 289 288 290 301 302 CONECT 290 289 291 293 303 CONECT 291 290 292 294 304 CONECT 292 288 291 CONECT 293 290 311 CONECT 294 291 295 305 306 CONECT 295 294 307 CONECT 296 284 308 309 310 CONECT 297 285 CONECT 298 287 CONECT 299 287 CONECT 300 288 CONECT 301 289 CONECT 302 289 CONECT 303 290 CONECT 304 291 CONECT 305 294 CONECT 306 294 CONECT 307 295 CONECT 308 296 CONECT 309 296 CONECT 310 296 CONECT 311 293 END