USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 hydrogens (36 hets) HEADER DNA 30-JUL-13 4BZT TITLE THE SOLUTION STRUCTURE OF THE MLN 944-D(ATGCAT)2 COMPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA; COMPND 3 CHAIN: A, B; COMPND 4 OTHER_DETAILS: THE DNA CONFORMATION IS IN THE FORM OF B-DNA. SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 4 ORGANISM_TAXID: 32630; SOURCE 5 OTHER_DETAILS: EUROGENTEC KEYWDS BIS(PHENAZINE-1-CARBOXAMIDES), DNA, INTERCALATION, DRUG DESIGN, KEYWDS 2 ANTICANCER DRUG. EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR A.SEROBIAN,D.S.THOMAS,G.E.BALL,W.A.DENNY,L.P.G.WAKELIN REVDAT 3 03-SEP-14 4BZT 1 JRNL REVDAT 2 04-SEP-13 4BZT 1 COMPND REVDAT 1 21-AUG-13 4BZT 0 JRNL AUTH A.SEROBIAN,D.S.THOMAS,G.E.BALL,W.A.DENNY,L.P.G.WAKELIN JRNL TITL THE SOLUTION STRUCTURE OF BIS(PHENAZINE-1-CARBOXAMIDE)-DNA JRNL TITL 2 COMPLEXES: MLN 944 BINDING CORRECTED AND EXTENDED. JRNL REF BIOPOLYMERS V. 101 1099 2014 JRNL REFN ISSN 0006-3525 JRNL PMID 24898663 JRNL DOI 10.1002/BIP.22513 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER REMARK 3 AUTHORS : D.A.CASE,ET.AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 4BZT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 01-AUG-13. REMARK 100 THE PDBE ID CODE IS EBI-57846. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288.0 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 80MM REMARK 210 PRESSURE : 1.0 ATM REMARK 210 SAMPLE CONTENTS : 10% WATER/90% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, TOCSY, 31P REMARK 210 HSQC, 15N HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : TOPSPIN 3.1 REMARK 210 METHOD USED : AMBER REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : DISTANCE RESTRAINTS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NONE 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PQS REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 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 DA A 1 C4 - C5 - C6 ANGL. DEV. = -3.7 DEGREES REMARK 500 DA A 1 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DA A 1 N1 - C6 - N6 ANGL. DEV. = -5.2 DEGREES REMARK 500 DA A 1 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 DC A 4 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES REMARK 500 DA A 5 C4 - C5 - C6 ANGL. DEV. = -3.6 DEGREES REMARK 500 DA A 5 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 DA A 5 N1 - C6 - N6 ANGL. DEV. = -5.4 DEGREES REMARK 500 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 DT A 6 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES REMARK 500 DA B 7 C4 - C5 - C6 ANGL. DEV. = -3.4 DEGREES REMARK 500 DA B 7 C5 - C6 - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 DA B 7 N1 - C6 - N6 ANGL. DEV. = -5.5 DEGREES REMARK 500 DA B 7 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 DT B 8 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES REMARK 500 DG B 9 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 DC B 10 N3 - C2 - O2 ANGL. DEV. = -4.4 DEGREES REMARK 500 DC B 10 N3 - C4 - C5 ANGL. DEV. = 2.5 DEGREES REMARK 500 DA B 11 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 DA B 11 N1 - C6 - N6 ANGL. DEV. = -4.4 DEGREES REMARK 500 DA B 11 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 DT B 12 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES REMARK 500 DT B 12 O4' - C1' - N1 ANGL. DEV. = 3.7 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 5 0.07 SIDE CHAIN REMARK 500 DT B 8 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE XR2 A 13 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4BZU RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE MLN 944-D(TATGCATA)2 REMARK 900 COMPLEX REMARK 900 RELATED ID: 4BZV RELATED DB: PDB REMARK 900 THE SOLUTION STRUCTURE OF THE MLN 944-D(TACGCGTA)2 REMARK 900 COMPLEX DBREF 4BZT A 1 6 PDB 4BZT 4BZT 1 6 DBREF 4BZT B 7 12 PDB 4BZT 4BZT 7 12 SEQRES 1 A 6 DA DT DG DC DA DT SEQRES 1 B 6 DA DT DG DC DA DT HET XR2 A 13 80 HETNAM XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL) HETNAM 2 XR2 -12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL] HETNAM 3 XR2 PHENAZIN-10-IUM FORMUL 2 XR2 C34 H38 N8 O2 4+ SITE *** AC1 8 DT A 2 DG A 3 DC A 4 DA A 5 SITE *** AC1 8 DT B 8 DG B 9 DC B 10 DA B 11 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 DA O5' : rot 180:sc= 0 USER MOD Single : A 2 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 6 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 7 DA O5' : rot -25:sc= 0.00989 USER MOD Single : B 8 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 12 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 12 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 23.876 28.178 45.153 1.00 0.00 O ATOM 2 C5' DA A 1 24.051 27.358 44.008 1.00 0.00 C ATOM 3 C4' DA A 1 23.066 27.706 42.880 1.00 0.00 C ATOM 4 O4' DA A 1 23.287 29.038 42.417 1.00 0.00 O ATOM 5 C3' DA A 1 23.274 26.764 41.686 1.00 0.00 C ATOM 6 O3' DA A 1 22.030 26.247 41.234 1.00 0.00 O ATOM 7 C2' DA A 1 23.942 27.659 40.645 1.00 0.00 C ATOM 8 C1' DA A 1 23.372 29.025 41.002 1.00 0.00 C ATOM 9 N9 DA A 1 24.235 30.130 40.531 1.00 0.00 N ATOM 10 C8 DA A 1 25.387 30.619 41.097 1.00 0.00 C ATOM 11 N7 DA A 1 25.905 31.645 40.472 1.00 0.00 N ATOM 12 C5 DA A 1 25.012 31.838 39.398 1.00 0.00 C ATOM 13 C6 DA A 1 24.893 32.764 38.330 1.00 0.00 C ATOM 14 N6 DA A 1 25.692 33.793 38.123 1.00 0.00 N ATOM 15 N1 DA A 1 23.897 32.680 37.446 1.00 0.00 N ATOM 16 C2 DA A 1 23.012 31.704 37.594 1.00 0.00 C ATOM 17 N3 DA A 1 22.979 30.778 38.541 1.00 0.00 N ATOM 18 C4 DA A 1 24.010 30.905 39.420 1.00 0.00 C ATOM 0 H5' DA A 1 23.921 26.313 44.290 1.00 0.00 H new ATOM 0 H5'' DA A 1 25.072 27.465 43.641 1.00 0.00 H new ATOM 0 H4' DA A 1 22.057 27.605 43.279 1.00 0.00 H new ATOM 0 H3' DA A 1 23.876 25.886 41.919 1.00 0.00 H new ATOM 0 H2' DA A 1 25.029 27.636 40.722 1.00 0.00 H new ATOM 0 H2'' DA A 1 23.688 27.363 39.627 1.00 0.00 H new ATOM 0 HO5' DA A 1 24.522 27.919 45.843 1.00 0.00 H new ATOM 0 H1' DA A 1 22.405 29.177 40.522 1.00 0.00 H new ATOM 0 H8 DA A 1 25.829 30.192 41.985 1.00 0.00 H new ATOM 0 H61 DA A 1 25.533 34.410 37.327 1.00 0.00 H new ATOM 0 H62 DA A 1 26.469 33.971 38.759 1.00 0.00 H new ATOM 0 H2 DA A 1 22.225 31.658 36.856 1.00 0.00 H new ATOM 31 P DT A 2 21.989 24.978 40.260 1.00 0.00 P ATOM 32 OP1 DT A 2 20.713 24.250 40.405 1.00 0.00 O ATOM 33 OP2 DT A 2 23.195 24.155 40.447 1.00 0.00 O ATOM 34 O5' DT A 2 22.058 25.526 38.773 1.00 0.00 O ATOM 35 C5' DT A 2 20.891 25.905 38.059 1.00 0.00 C ATOM 36 C4' DT A 2 21.246 26.275 36.617 1.00 0.00 C ATOM 37 O4' DT A 2 22.012 27.467 36.611 1.00 0.00 O ATOM 38 C3' DT A 2 22.062 25.186 35.892 1.00 0.00 C ATOM 39 O3' DT A 2 21.325 24.664 34.791 1.00 0.00 O ATOM 40 C2' DT A 2 23.326 25.937 35.462 1.00 0.00 C ATOM 41 C1' DT A 2 22.887 27.402 35.512 1.00 0.00 C ATOM 42 N1 DT A 2 23.989 28.389 35.695 1.00 0.00 N ATOM 43 C2 DT A 2 24.048 29.473 34.811 1.00 0.00 C ATOM 44 O2 DT A 2 23.257 29.642 33.885 1.00 0.00 O ATOM 45 N3 DT A 2 25.073 30.367 34.991 1.00 0.00 N ATOM 46 C4 DT A 2 26.057 30.285 35.946 1.00 0.00 C ATOM 47 O4 DT A 2 26.927 31.152 35.966 1.00 0.00 O ATOM 48 C5 DT A 2 25.941 29.138 36.846 1.00 0.00 C ATOM 49 C7 DT A 2 26.961 28.933 37.953 1.00 0.00 C ATOM 50 C6 DT A 2 24.921 28.249 36.706 1.00 0.00 C ATOM 0 H5' DT A 2 20.414 26.752 38.552 1.00 0.00 H new ATOM 0 H5'' DT A 2 20.171 25.086 38.065 1.00 0.00 H new ATOM 0 H4' DT A 2 20.300 26.396 36.089 1.00 0.00 H new ATOM 0 H3' DT A 2 22.295 24.315 36.505 1.00 0.00 H new ATOM 0 H2' DT A 2 24.160 25.742 36.136 1.00 0.00 H new ATOM 0 H2'' DT A 2 23.649 25.646 34.462 1.00 0.00 H new ATOM 0 H1' DT A 2 22.443 27.676 34.555 1.00 0.00 H new ATOM 0 H3 DT A 2 25.108 31.166 34.358 1.00 0.00 H new ATOM 0 H71 DT A 2 26.488 28.427 38.794 1.00 0.00 H new ATOM 0 H72 DT A 2 27.785 28.325 37.580 1.00 0.00 H new ATOM 0 H73 DT A 2 27.343 29.900 38.280 1.00 0.00 H new ATOM 0 H6 DT A 2 24.838 27.422 37.395 1.00 0.00 H new ATOM 63 P DG A 3 21.778 23.340 34.008 1.00 0.00 P ATOM 64 OP1 DG A 3 20.600 22.863 33.246 1.00 0.00 O ATOM 65 OP2 DG A 3 22.436 22.415 34.954 1.00 0.00 O ATOM 66 O5' DG A 3 22.862 23.840 32.950 1.00 0.00 O ATOM 67 C5' DG A 3 22.503 24.626 31.819 1.00 0.00 C ATOM 68 C4' DG A 3 23.484 24.420 30.658 1.00 0.00 C ATOM 69 O4' DG A 3 24.665 25.179 30.859 1.00 0.00 O ATOM 70 C3' DG A 3 23.910 22.948 30.471 1.00 0.00 C ATOM 71 O3' DG A 3 23.673 22.482 29.149 1.00 0.00 O ATOM 72 C2' DG A 3 25.408 23.015 30.753 1.00 0.00 C ATOM 73 C1' DG A 3 25.733 24.441 30.308 1.00 0.00 C ATOM 74 N9 DG A 3 27.041 25.000 30.746 1.00 0.00 N ATOM 75 C8 DG A 3 27.946 24.536 31.673 1.00 0.00 C ATOM 76 N7 DG A 3 28.993 25.304 31.845 1.00 0.00 N ATOM 77 C5 DG A 3 28.762 26.368 30.961 1.00 0.00 C ATOM 78 C6 DG A 3 29.496 27.584 30.707 1.00 0.00 C ATOM 79 O6 DG A 3 30.522 28.007 31.254 1.00 0.00 O ATOM 80 N1 DG A 3 28.937 28.368 29.718 1.00 0.00 N ATOM 81 C2 DG A 3 27.811 28.035 29.043 1.00 0.00 C ATOM 82 N2 DG A 3 27.425 28.825 28.085 1.00 0.00 N ATOM 83 N3 DG A 3 27.081 26.950 29.267 1.00 0.00 N ATOM 84 C4 DG A 3 27.600 26.156 30.251 1.00 0.00 C ATOM 0 H5' DG A 3 22.484 25.680 32.098 1.00 0.00 H new ATOM 0 H5'' DG A 3 21.496 24.363 31.497 1.00 0.00 H new ATOM 0 H4' DG A 3 22.947 24.745 29.767 1.00 0.00 H new ATOM 0 H3' DG A 3 23.357 22.261 31.111 1.00 0.00 H new ATOM 0 H2' DG A 3 25.636 22.851 31.806 1.00 0.00 H new ATOM 0 H2'' DG A 3 25.967 22.270 30.186 1.00 0.00 H new ATOM 0 H1' DG A 3 25.834 24.479 29.223 1.00 0.00 H new ATOM 0 H8 DG A 3 27.804 23.613 32.215 1.00 0.00 H new ATOM 0 H1 DG A 3 29.398 29.247 29.482 1.00 0.00 H new ATOM 0 H21 DG A 3 26.582 28.608 27.554 1.00 0.00 H new ATOM 0 H22 DG A 3 27.965 29.662 27.865 1.00 0.00 H new ATOM 96 P DC A 4 22.212 22.016 28.699 1.00 0.00 P ATOM 97 OP1 DC A 4 21.166 22.796 29.397 1.00 0.00 O ATOM 98 OP2 DC A 4 22.146 20.545 28.731 1.00 0.00 O ATOM 99 O5' DC A 4 22.099 22.318 27.141 1.00 0.00 O ATOM 100 C5' DC A 4 22.072 23.626 26.590 1.00 0.00 C ATOM 101 C4' DC A 4 23.374 23.980 25.856 1.00 0.00 C ATOM 102 O4' DC A 4 24.440 24.296 26.731 1.00 0.00 O ATOM 103 C3' DC A 4 23.939 22.861 24.979 1.00 0.00 C ATOM 104 O3' DC A 4 23.301 22.773 23.719 1.00 0.00 O ATOM 105 C2' DC A 4 25.394 23.284 24.815 1.00 0.00 C ATOM 106 C1' DC A 4 25.620 24.296 25.947 1.00 0.00 C ATOM 107 N1 DC A 4 26.798 23.973 26.796 1.00 0.00 N ATOM 108 C2 DC A 4 27.881 24.859 26.808 1.00 0.00 C ATOM 109 O2 DC A 4 27.897 25.860 26.097 1.00 0.00 O ATOM 110 N3 DC A 4 28.958 24.622 27.591 1.00 0.00 N ATOM 111 C4 DC A 4 28.977 23.529 28.314 1.00 0.00 C ATOM 112 N4 DC A 4 30.013 23.403 29.087 1.00 0.00 N ATOM 113 C5 DC A 4 27.933 22.565 28.320 1.00 0.00 C ATOM 114 C6 DC A 4 26.845 22.824 27.547 1.00 0.00 C ATOM 0 H5' DC A 4 21.899 24.349 27.387 1.00 0.00 H new ATOM 0 H5'' DC A 4 21.234 23.708 25.898 1.00 0.00 H new ATOM 0 H4' DC A 4 23.057 24.831 25.253 1.00 0.00 H new ATOM 0 H3' DC A 4 23.799 21.875 25.421 1.00 0.00 H new ATOM 0 H2' DC A 4 26.069 22.432 24.901 1.00 0.00 H new ATOM 0 H2'' DC A 4 25.571 23.733 23.838 1.00 0.00 H new ATOM 0 H1' DC A 4 25.830 25.275 25.515 1.00 0.00 H new ATOM 0 H41 DC A 4 30.107 22.581 29.684 1.00 0.00 H new ATOM 0 H42 DC A 4 30.733 24.126 29.097 1.00 0.00 H new ATOM 0 H5 DC A 4 28.001 21.665 28.913 1.00 0.00 H new ATOM 0 H6 DC A 4 26.020 22.128 27.524 1.00 0.00 H new ATOM 126 P DA A 5 22.605 21.416 23.248 1.00 0.00 P ATOM 127 OP1 DA A 5 21.897 21.708 21.983 1.00 0.00 O ATOM 128 OP2 DA A 5 21.862 20.857 24.397 1.00 0.00 O ATOM 129 O5' DA A 5 23.835 20.425 22.947 1.00 0.00 O ATOM 130 C5' DA A 5 24.453 20.346 21.669 1.00 0.00 C ATOM 131 C4' DA A 5 25.366 21.545 21.364 1.00 0.00 C ATOM 132 O4' DA A 5 26.609 21.409 22.056 1.00 0.00 O ATOM 133 C3' DA A 5 25.704 21.608 19.868 1.00 0.00 C ATOM 134 O3' DA A 5 25.658 22.968 19.468 1.00 0.00 O ATOM 135 C2' DA A 5 27.112 21.025 19.807 1.00 0.00 C ATOM 136 C1' DA A 5 27.667 21.554 21.120 1.00 0.00 C ATOM 137 N9 DA A 5 28.870 20.825 21.580 1.00 0.00 N ATOM 138 C8 DA A 5 28.979 19.531 22.029 1.00 0.00 C ATOM 139 N7 DA A 5 30.155 19.224 22.513 1.00 0.00 N ATOM 140 C5 DA A 5 30.881 20.419 22.358 1.00 0.00 C ATOM 141 C6 DA A 5 32.174 20.876 22.717 1.00 0.00 C ATOM 142 N6 DA A 5 33.075 20.186 23.389 1.00 0.00 N ATOM 143 N1 DA A 5 32.569 22.115 22.432 1.00 0.00 N ATOM 144 C2 DA A 5 31.717 22.925 21.820 1.00 0.00 C ATOM 145 N3 DA A 5 30.474 22.654 21.452 1.00 0.00 N ATOM 146 C4 DA A 5 30.115 21.378 21.752 1.00 0.00 C ATOM 0 H5' DA A 5 23.681 20.281 20.902 1.00 0.00 H new ATOM 0 H5'' DA A 5 25.038 19.428 21.611 1.00 0.00 H new ATOM 0 H4' DA A 5 24.832 22.442 21.678 1.00 0.00 H new ATOM 0 H3' DA A 5 25.026 21.067 19.208 1.00 0.00 H new ATOM 0 H2' DA A 5 27.112 19.936 19.762 1.00 0.00 H new ATOM 0 H2'' DA A 5 27.674 21.379 18.943 1.00 0.00 H new ATOM 0 H1' DA A 5 27.993 22.588 21.003 1.00 0.00 H new ATOM 0 H8 DA A 5 28.162 18.826 21.986 1.00 0.00 H new ATOM 0 H61 DA A 5 33.982 20.602 23.601 1.00 0.00 H new ATOM 0 H62 DA A 5 32.865 19.237 23.697 1.00 0.00 H new ATOM 0 H2 DA A 5 32.077 23.918 21.596 1.00 0.00 H new ATOM 158 P DT A 6 25.772 23.405 17.934 1.00 0.00 P ATOM 159 OP1 DT A 6 25.029 24.670 17.759 1.00 0.00 O ATOM 160 OP2 DT A 6 25.414 22.242 17.097 1.00 0.00 O ATOM 161 O5' DT A 6 27.337 23.740 17.752 1.00 0.00 O ATOM 162 C5' DT A 6 27.877 24.926 18.330 1.00 0.00 C ATOM 163 C4' DT A 6 29.374 25.156 18.074 1.00 0.00 C ATOM 164 O4' DT A 6 30.170 24.192 18.733 1.00 0.00 O ATOM 165 C3' DT A 6 29.804 25.135 16.599 1.00 0.00 C ATOM 166 O3' DT A 6 29.992 26.454 16.092 1.00 0.00 O ATOM 167 C2' DT A 6 31.129 24.361 16.625 1.00 0.00 C ATOM 168 C1' DT A 6 31.441 24.194 18.116 1.00 0.00 C ATOM 169 N1 DT A 6 32.170 22.938 18.458 1.00 0.00 N ATOM 170 C2 DT A 6 33.505 23.030 18.877 1.00 0.00 C ATOM 171 O2 DT A 6 34.161 24.067 18.848 1.00 0.00 O ATOM 172 N3 DT A 6 34.096 21.869 19.324 1.00 0.00 N ATOM 173 C4 DT A 6 33.506 20.627 19.371 1.00 0.00 C ATOM 174 O4 DT A 6 34.159 19.675 19.800 1.00 0.00 O ATOM 175 C5 DT A 6 32.125 20.589 18.884 1.00 0.00 C ATOM 176 C7 DT A 6 31.352 19.280 18.889 1.00 0.00 C ATOM 177 C6 DT A 6 31.510 21.724 18.453 1.00 0.00 C ATOM 0 H5' DT A 6 27.710 24.895 19.407 1.00 0.00 H new ATOM 0 H5'' DT A 6 27.323 25.783 17.946 1.00 0.00 H new ATOM 0 H4' DT A 6 29.530 26.162 18.463 1.00 0.00 H new ATOM 0 H3' DT A 6 29.056 24.681 15.949 1.00 0.00 H new ATOM 0 H2' DT A 6 31.036 23.396 16.128 1.00 0.00 H new ATOM 0 H2'' DT A 6 31.920 24.909 16.112 1.00 0.00 H new ATOM 0 HO3' DT A 6 30.267 26.407 15.152 1.00 0.00 H new ATOM 0 H1' DT A 6 32.107 24.990 18.449 1.00 0.00 H new ATOM 0 H3 DT A 6 35.060 21.936 19.650 1.00 0.00 H new ATOM 0 H71 DT A 6 30.290 19.485 19.021 1.00 0.00 H new ATOM 0 H72 DT A 6 31.507 18.762 17.942 1.00 0.00 H new ATOM 0 H73 DT A 6 31.704 18.652 19.708 1.00 0.00 H new ATOM 0 H6 DT A 6 30.490 21.675 18.102 1.00 0.00 H new TER 191 DT A 6 ATOM 192 O5' DA B 7 44.246 21.355 23.959 1.00 0.00 O ATOM 193 C5' DA B 7 43.734 22.537 24.565 1.00 0.00 C ATOM 194 C4' DA B 7 43.324 23.585 23.505 1.00 0.00 C ATOM 195 O4' DA B 7 42.422 23.002 22.563 1.00 0.00 O ATOM 196 C3' DA B 7 42.602 24.791 24.130 1.00 0.00 C ATOM 197 O3' DA B 7 42.842 25.978 23.372 1.00 0.00 O ATOM 198 C2' DA B 7 41.150 24.318 24.066 1.00 0.00 C ATOM 199 C1' DA B 7 41.119 23.531 22.755 1.00 0.00 C ATOM 200 N9 DA B 7 40.118 22.437 22.759 1.00 0.00 N ATOM 201 C8 DA B 7 40.077 21.304 23.537 1.00 0.00 C ATOM 202 N7 DA B 7 39.020 20.554 23.347 1.00 0.00 N ATOM 203 C5 DA B 7 38.306 21.262 22.361 1.00 0.00 C ATOM 204 C6 DA B 7 37.079 21.080 21.672 1.00 0.00 C ATOM 205 N6 DA B 7 36.231 20.087 21.859 1.00 0.00 N ATOM 206 N1 DA B 7 36.672 21.947 20.744 1.00 0.00 N ATOM 207 C2 DA B 7 37.454 22.982 20.473 1.00 0.00 C ATOM 208 N3 DA B 7 38.624 23.282 21.019 1.00 0.00 N ATOM 209 C4 DA B 7 38.990 22.384 21.974 1.00 0.00 C ATOM 0 H5' DA B 7 44.487 22.963 25.227 1.00 0.00 H new ATOM 0 H5'' DA B 7 42.872 22.286 25.183 1.00 0.00 H new ATOM 0 H4' DA B 7 44.246 23.918 23.028 1.00 0.00 H new ATOM 0 H3' DA B 7 42.923 25.061 25.136 1.00 0.00 H new ATOM 0 H2' DA B 7 40.888 23.694 24.921 1.00 0.00 H new ATOM 0 H2'' DA B 7 40.450 25.154 24.055 1.00 0.00 H new ATOM 0 HO5' DA B 7 43.879 21.265 23.055 1.00 0.00 H new ATOM 0 H1' DA B 7 40.825 24.198 21.944 1.00 0.00 H new ATOM 0 H8 DA B 7 40.852 21.053 24.246 1.00 0.00 H new ATOM 0 H61 DA B 7 35.371 20.041 21.313 1.00 0.00 H new ATOM 0 H62 DA B 7 36.436 19.365 22.550 1.00 0.00 H new ATOM 0 H2 DA B 7 37.095 23.663 19.716 1.00 0.00 H new ATOM 222 P DT B 8 42.384 27.431 23.892 1.00 0.00 P ATOM 223 OP1 DT B 8 43.072 28.504 23.143 1.00 0.00 O ATOM 224 OP2 DT B 8 42.440 27.472 25.362 1.00 0.00 O ATOM 225 O5' DT B 8 40.849 27.578 23.472 1.00 0.00 O ATOM 226 C5' DT B 8 40.452 27.627 22.105 1.00 0.00 C ATOM 227 C4' DT B 8 38.930 27.530 21.938 1.00 0.00 C ATOM 228 O4' DT B 8 38.461 26.237 22.261 1.00 0.00 O ATOM 229 C3' DT B 8 38.129 28.471 22.841 1.00 0.00 C ATOM 230 O3' DT B 8 37.889 29.720 22.211 1.00 0.00 O ATOM 231 C2' DT B 8 36.832 27.699 23.090 1.00 0.00 C ATOM 232 C1' DT B 8 37.058 26.343 22.411 1.00 0.00 C ATOM 233 N1 DT B 8 36.525 25.191 23.187 1.00 0.00 N ATOM 234 C2 DT B 8 35.311 24.631 22.777 1.00 0.00 C ATOM 235 O2 DT B 8 34.587 25.131 21.923 1.00 0.00 O ATOM 236 N3 DT B 8 34.927 23.470 23.399 1.00 0.00 N ATOM 237 C4 DT B 8 35.603 22.827 24.405 1.00 0.00 C ATOM 238 O4 DT B 8 35.155 21.763 24.825 1.00 0.00 O ATOM 239 C5 DT B 8 36.814 23.513 24.858 1.00 0.00 C ATOM 240 C7 DT B 8 37.631 22.939 26.003 1.00 0.00 C ATOM 241 C6 DT B 8 37.231 24.656 24.248 1.00 0.00 C ATOM 0 H5' DT B 8 40.928 26.811 21.561 1.00 0.00 H new ATOM 0 H5'' DT B 8 40.806 28.556 21.659 1.00 0.00 H new ATOM 0 H4' DT B 8 38.776 27.797 20.893 1.00 0.00 H new ATOM 0 H3' DT B 8 38.652 28.725 23.763 1.00 0.00 H new ATOM 0 H2' DT B 8 36.638 27.582 24.156 1.00 0.00 H new ATOM 0 H2'' DT B 8 35.973 28.218 22.665 1.00 0.00 H new ATOM 0 H1' DT B 8 36.521 26.304 21.463 1.00 0.00 H new ATOM 0 H3 DT B 8 34.056 23.044 23.083 1.00 0.00 H new ATOM 0 H71 DT B 8 38.679 23.207 25.872 1.00 0.00 H new ATOM 0 H72 DT B 8 37.268 23.344 26.948 1.00 0.00 H new ATOM 0 H73 DT B 8 37.532 21.854 26.012 1.00 0.00 H new ATOM 0 H6 DT B 8 38.125 25.151 24.597 1.00 0.00 H new ATOM 254 P DG B 9 38.087 31.085 23.023 1.00 0.00 P ATOM 255 OP1 DG B 9 37.832 32.234 22.129 1.00 0.00 O ATOM 256 OP2 DG B 9 39.384 30.977 23.730 1.00 0.00 O ATOM 257 O5' DG B 9 36.888 31.050 24.081 1.00 0.00 O ATOM 258 C5' DG B 9 35.551 31.302 23.658 1.00 0.00 C ATOM 259 C4' DG B 9 34.599 31.606 24.814 1.00 0.00 C ATOM 260 O4' DG B 9 34.232 30.421 25.495 1.00 0.00 O ATOM 261 C3' DG B 9 35.166 32.568 25.876 1.00 0.00 C ATOM 262 O3' DG B 9 34.360 33.727 26.007 1.00 0.00 O ATOM 263 C2' DG B 9 35.044 31.752 27.162 1.00 0.00 C ATOM 264 C1' DG B 9 33.882 30.836 26.794 1.00 0.00 C ATOM 265 N9 DG B 9 33.638 29.670 27.672 1.00 0.00 N ATOM 266 C8 DG B 9 34.349 29.187 28.746 1.00 0.00 C ATOM 267 N7 DG B 9 33.853 28.095 29.276 1.00 0.00 N ATOM 268 C5 DG B 9 32.720 27.844 28.484 1.00 0.00 C ATOM 269 C6 DG B 9 31.776 26.760 28.482 1.00 0.00 C ATOM 270 O6 DG B 9 31.775 25.750 29.192 1.00 0.00 O ATOM 271 N1 DG B 9 30.780 26.894 27.533 1.00 0.00 N ATOM 272 C2 DG B 9 30.690 27.946 26.680 1.00 0.00 C ATOM 273 N2 DG B 9 29.703 27.962 25.830 1.00 0.00 N ATOM 274 N3 DG B 9 31.557 28.946 26.623 1.00 0.00 N ATOM 275 C4 DG B 9 32.559 28.834 27.543 1.00 0.00 C ATOM 0 H5' DG B 9 35.181 30.435 23.110 1.00 0.00 H new ATOM 0 H5'' DG B 9 35.549 32.143 22.964 1.00 0.00 H new ATOM 0 H4' DG B 9 33.747 32.086 24.332 1.00 0.00 H new ATOM 0 H3' DG B 9 36.173 32.906 25.633 1.00 0.00 H new ATOM 0 H2' DG B 9 35.954 31.197 27.390 1.00 0.00 H new ATOM 0 H2'' DG B 9 34.824 32.374 28.030 1.00 0.00 H new ATOM 0 H1' DG B 9 32.939 31.373 26.892 1.00 0.00 H new ATOM 0 H8 DG B 9 35.241 29.667 29.121 1.00 0.00 H new ATOM 0 H1 DG B 9 30.073 26.161 27.470 1.00 0.00 H new ATOM 0 H21 DG B 9 29.606 28.738 25.175 1.00 0.00 H new ATOM 0 H22 DG B 9 29.027 27.198 25.819 1.00 0.00 H new ATOM 287 P DC B 10 34.599 35.017 25.096 1.00 0.00 P ATOM 288 OP1 DC B 10 35.231 34.645 23.804 1.00 0.00 O ATOM 289 OP2 DC B 10 35.360 35.997 25.887 1.00 0.00 O ATOM 290 O5' DC B 10 33.179 35.685 24.805 1.00 0.00 O ATOM 291 C5' DC B 10 32.198 35.102 23.956 1.00 0.00 C ATOM 292 C4' DC B 10 30.970 34.591 24.728 1.00 0.00 C ATOM 293 O4' DC B 10 31.285 33.476 25.545 1.00 0.00 O ATOM 294 C3' DC B 10 30.328 35.627 25.660 1.00 0.00 C ATOM 295 O3' DC B 10 29.340 36.384 24.976 1.00 0.00 O ATOM 296 C2' DC B 10 29.724 34.753 26.765 1.00 0.00 C ATOM 297 C1' DC B 10 30.230 33.335 26.475 1.00 0.00 C ATOM 298 N1 DC B 10 30.719 32.635 27.692 1.00 0.00 N ATOM 299 C2 DC B 10 30.019 31.519 28.170 1.00 0.00 C ATOM 300 O2 DC B 10 28.976 31.133 27.647 1.00 0.00 O ATOM 301 N3 DC B 10 30.464 30.840 29.256 1.00 0.00 N ATOM 302 C4 DC B 10 31.541 31.276 29.859 1.00 0.00 C ATOM 303 N4 DC B 10 31.939 30.540 30.852 1.00 0.00 N ATOM 304 C5 DC B 10 32.282 32.419 29.453 1.00 0.00 C ATOM 305 C6 DC B 10 31.840 33.079 28.351 1.00 0.00 C ATOM 0 H5' DC B 10 32.646 34.274 23.406 1.00 0.00 H new ATOM 0 H5'' DC B 10 31.878 35.839 23.219 1.00 0.00 H new ATOM 0 H4' DC B 10 30.269 34.334 23.934 1.00 0.00 H new ATOM 0 H3' DC B 10 31.028 36.370 26.044 1.00 0.00 H new ATOM 0 H2' DC B 10 30.041 35.090 27.752 1.00 0.00 H new ATOM 0 H2'' DC B 10 28.635 34.794 26.749 1.00 0.00 H new ATOM 0 H1' DC B 10 29.411 32.727 26.091 1.00 0.00 H new ATOM 0 H41 DC B 10 32.771 30.803 31.381 1.00 0.00 H new ATOM 0 H42 DC B 10 31.420 29.699 31.103 1.00 0.00 H new ATOM 0 H5 DC B 10 33.156 32.748 29.996 1.00 0.00 H new ATOM 0 H6 DC B 10 32.368 33.951 27.994 1.00 0.00 H new ATOM 317 P DA B 11 28.641 37.676 25.632 1.00 0.00 P ATOM 318 OP1 DA B 11 27.928 38.386 24.548 1.00 0.00 O ATOM 319 OP2 DA B 11 29.643 38.398 26.449 1.00 0.00 O ATOM 320 O5' DA B 11 27.539 37.032 26.612 1.00 0.00 O ATOM 321 C5' DA B 11 26.489 37.796 27.186 1.00 0.00 C ATOM 322 C4' DA B 11 25.228 36.920 27.255 1.00 0.00 C ATOM 323 O4' DA B 11 25.405 35.814 28.147 1.00 0.00 O ATOM 324 C3' DA B 11 23.975 37.660 27.750 1.00 0.00 C ATOM 325 O3' DA B 11 22.839 37.033 27.159 1.00 0.00 O ATOM 326 C2' DA B 11 24.085 37.433 29.256 1.00 0.00 C ATOM 327 C1' DA B 11 24.598 35.993 29.306 1.00 0.00 C ATOM 328 N9 DA B 11 25.359 35.681 30.539 1.00 0.00 N ATOM 329 C8 DA B 11 26.326 36.431 31.169 1.00 0.00 C ATOM 330 N7 DA B 11 26.771 35.914 32.282 1.00 0.00 N ATOM 331 C5 DA B 11 26.037 34.724 32.393 1.00 0.00 C ATOM 332 C6 DA B 11 26.000 33.660 33.325 1.00 0.00 C ATOM 333 N6 DA B 11 26.738 33.591 34.415 1.00 0.00 N ATOM 334 N1 DA B 11 25.186 32.622 33.150 1.00 0.00 N ATOM 335 C2 DA B 11 24.423 32.601 32.066 1.00 0.00 C ATOM 336 N3 DA B 11 24.353 33.508 31.096 1.00 0.00 N ATOM 337 C4 DA B 11 25.188 34.563 31.329 1.00 0.00 C ATOM 0 H5' DA B 11 26.299 38.687 26.588 1.00 0.00 H new ATOM 0 H5'' DA B 11 26.769 38.135 28.183 1.00 0.00 H new ATOM 0 H4' DA B 11 25.080 36.600 26.223 1.00 0.00 H new ATOM 0 H3' DA B 11 23.886 38.718 27.503 1.00 0.00 H new ATOM 0 H2' DA B 11 24.776 38.132 29.728 1.00 0.00 H new ATOM 0 H2'' DA B 11 23.125 37.545 29.760 1.00 0.00 H new ATOM 0 H1' DA B 11 23.752 35.306 29.323 1.00 0.00 H new ATOM 0 H8 DA B 11 26.687 37.370 30.775 1.00 0.00 H new ATOM 0 H61 DA B 11 26.653 32.788 35.039 1.00 0.00 H new ATOM 0 H62 DA B 11 27.394 34.340 34.635 1.00 0.00 H new ATOM 0 H2 DA B 11 23.779 31.741 31.957 1.00 0.00 H new ATOM 349 P DT B 12 21.328 37.469 27.462 1.00 0.00 P ATOM 350 OP1 DT B 12 20.554 36.873 26.350 1.00 0.00 O ATOM 351 OP2 DT B 12 21.283 38.917 27.715 1.00 0.00 O ATOM 352 O5' DT B 12 20.968 36.681 28.798 1.00 0.00 O ATOM 353 C5' DT B 12 20.728 35.280 28.794 1.00 0.00 C ATOM 354 C4' DT B 12 20.405 34.758 30.199 1.00 0.00 C ATOM 355 O4' DT B 12 21.550 34.791 31.035 1.00 0.00 O ATOM 356 C3' DT B 12 19.314 35.573 30.919 1.00 0.00 C ATOM 357 O3' DT B 12 18.107 34.838 31.062 1.00 0.00 O ATOM 358 C2' DT B 12 19.945 35.877 32.277 1.00 0.00 C ATOM 359 C1' DT B 12 21.061 34.837 32.360 1.00 0.00 C ATOM 360 N1 DT B 12 22.136 35.159 33.342 1.00 0.00 N ATOM 361 C2 DT B 12 22.421 34.214 34.337 1.00 0.00 C ATOM 362 O2 DT B 12 21.887 33.111 34.408 1.00 0.00 O ATOM 363 N3 DT B 12 23.372 34.553 35.265 1.00 0.00 N ATOM 364 C4 DT B 12 24.096 35.719 35.293 1.00 0.00 C ATOM 365 O4 DT B 12 24.943 35.856 36.173 1.00 0.00 O ATOM 366 C5 DT B 12 23.766 36.665 34.224 1.00 0.00 C ATOM 367 C7 DT B 12 24.489 37.998 34.137 1.00 0.00 C ATOM 368 C6 DT B 12 22.817 36.360 33.296 1.00 0.00 C ATOM 0 H5' DT B 12 21.604 34.761 28.405 1.00 0.00 H new ATOM 0 H5'' DT B 12 19.900 35.054 28.122 1.00 0.00 H new ATOM 0 H4' DT B 12 20.052 33.739 30.039 1.00 0.00 H new ATOM 0 H3' DT B 12 19.027 36.468 30.368 1.00 0.00 H new ATOM 0 H2' DT B 12 20.333 36.894 32.326 1.00 0.00 H new ATOM 0 H2'' DT B 12 19.228 35.770 33.091 1.00 0.00 H new ATOM 0 HO3' DT B 12 17.441 35.389 31.525 1.00 0.00 H new ATOM 0 H1' DT B 12 20.689 33.881 32.729 1.00 0.00 H new ATOM 0 H3 DT B 12 23.559 33.875 36.004 1.00 0.00 H new ATOM 0 H71 DT B 12 24.543 38.315 33.096 1.00 0.00 H new ATOM 0 H72 DT B 12 23.946 38.745 34.716 1.00 0.00 H new ATOM 0 H73 DT B 12 25.497 37.892 34.537 1.00 0.00 H new ATOM 0 H6 DT B 12 22.593 37.068 32.512 1.00 0.00 H new TER 382 DT B 12 HETATM 383 C1 XR2 A 13 27.774 28.255 33.690 1.00 0.00 C HETATM 384 C2 XR2 A 13 26.717 27.342 33.597 1.00 0.00 C HETATM 385 C3 XR2 A 13 25.672 27.546 32.708 1.00 0.00 C HETATM 386 C4 XR2 A 13 25.691 28.645 31.860 1.00 0.00 C HETATM 387 C12 XR2 A 13 26.720 29.576 31.929 1.00 0.00 C HETATM 388 C11 XR2 A 13 27.758 29.416 32.885 1.00 0.00 C HETATM 389 N5 XR2 A 13 26.696 30.605 31.048 1.00 0.00 N HETATM 390 N10 XR2 A 13 28.732 30.364 32.990 1.00 0.00 N HETATM 391 C13 XR2 A 13 27.664 31.540 31.172 1.00 0.00 C HETATM 392 C14 XR2 A 13 28.659 31.450 32.172 1.00 0.00 C HETATM 393 C6 XR2 A 13 27.648 32.634 30.311 1.00 0.00 C HETATM 394 C7 XR2 A 13 28.571 33.666 30.453 1.00 0.00 C HETATM 395 C8 XR2 A 13 29.518 33.609 31.472 1.00 0.00 C HETATM 396 C9 XR2 A 13 29.572 32.505 32.328 1.00 0.00 C HETATM 397 C9A XR2 A 13 30.591 32.495 33.462 1.00 0.00 C HETATM 398 C XR2 A 13 28.891 27.870 34.618 1.00 0.00 C HETATM 399 O XR2 A 13 28.928 26.810 35.205 1.00 0.00 O HETATM 400 N XR2 A 13 29.932 28.694 34.762 1.00 0.00 N HETATM 401 CA XR2 A 13 31.138 28.388 35.542 1.00 0.00 C HETATM 402 CB XR2 A 13 32.084 27.470 34.735 1.00 0.00 C HETATM 403 NG XR2 A 13 32.325 27.963 33.314 1.00 0.00 N HETATM 404 CD XR2 A 13 33.351 27.178 32.507 1.00 0.00 C HETATM 405 N' XR2 A 13 34.167 23.559 28.528 1.00 0.00 N HETATM 406 C' XR2 A 13 34.683 24.647 27.944 1.00 0.00 C HETATM 407 O' XR2 A 13 35.582 25.216 28.531 1.00 0.00 O HETATM 408 C1' XR2 A 13 34.060 25.179 26.679 1.00 0.00 C HETATM 409 C2' XR2 A 13 34.582 26.375 26.177 1.00 0.00 C HETATM 410 C3' XR2 A 13 33.981 27.026 25.104 1.00 0.00 C HETATM 411 C4' XR2 A 13 32.837 26.498 24.528 1.00 0.00 C HETATM 412 CCX XR2 A 13 32.297 25.301 24.990 1.00 0.00 C HETATM 413 N5' XR2 A 13 31.141 24.870 24.428 1.00 0.00 N HETATM 414 CDX XR2 A 13 30.648 23.689 24.871 1.00 0.00 C HETATM 415 CEX XR2 A 13 31.334 22.918 25.840 1.00 0.00 C HETATM 416 NAX XR2 A 13 32.452 23.396 26.444 1.00 0.00 N HETATM 417 CBX XR2 A 13 32.938 24.601 26.042 1.00 0.00 C HETATM 418 C9' XR2 A 13 30.846 21.650 26.183 1.00 0.00 C HETATM 419 C8' XR2 A 13 29.657 21.182 25.616 1.00 0.00 C HETATM 420 C7' XR2 A 13 28.951 21.971 24.719 1.00 0.00 C HETATM 421 C6' XR2 A 13 29.452 23.219 24.346 1.00 0.00 C HETATM 422 C9X XR2 A 13 31.613 20.749 27.144 1.00 0.00 C HETATM 423 CA' XR2 A 13 34.564 22.998 29.828 1.00 0.00 C HETATM 424 CB' XR2 A 13 33.743 23.598 30.993 1.00 0.00 C HETATM 425 NG' XR2 A 13 33.794 25.115 31.053 1.00 0.00 N HETATM 426 CD' XR2 A 13 32.982 25.708 32.194 1.00 0.00 C HETATM 0 HG2' XR2 A 13 34.765 25.411 31.148 1.00 0.00 H new HETATM 0 HG1' XR2 A 13 33.452 25.494 30.170 1.00 0.00 H new HETATM 0 HD2' XR2 A 13 33.131 25.104 33.089 1.00 0.00 H new HETATM 0 HD1' XR2 A 13 31.922 25.652 31.945 1.00 0.00 H new HETATM 0 HB2' XR2 A 13 32.705 23.281 30.896 1.00 0.00 H new HETATM 0 HB1' XR2 A 13 34.113 23.193 31.935 1.00 0.00 H new HETATM 0 HA2' XR2 A 13 34.432 21.916 29.811 1.00 0.00 H new HETATM 0 HA1' XR2 A 13 35.624 23.188 29.996 1.00 0.00 H new HETATM 0 H93' XR2 A 13 32.601 20.538 26.735 1.00 0.00 H new HETATM 0 H92' XR2 A 13 31.718 21.249 28.107 1.00 0.00 H new HETATM 0 H91' XR2 A 13 31.069 19.814 27.278 1.00 0.00 H new HETATM 0 H10' XR2 A 13 32.916 22.865 27.181 1.00 0.00 H new HETATM 0 HN' XR2 A 13 33.427 23.072 28.023 1.00 0.00 H new HETATM 0 HN XR2 A 13 29.886 29.601 34.297 1.00 0.00 H new HETATM 0 HG2 XR2 A 13 31.438 27.946 32.812 1.00 0.00 H new HETATM 0 HG1 XR2 A 13 32.625 28.937 33.357 1.00 0.00 H new HETATM 0 HD2 XR2 A 13 33.519 27.699 31.564 1.00 0.00 H new HETATM 0 HD1 XR2 A 13 34.296 27.188 33.050 1.00 0.00 H new HETATM 0 HB2 XR2 A 13 33.039 27.396 35.255 1.00 0.00 H new HETATM 0 HB1 XR2 A 13 31.662 26.466 34.698 1.00 0.00 H new HETATM 0 HA2 XR2 A 13 31.654 29.312 35.804 1.00 0.00 H new HETATM 0 HA1 XR2 A 13 30.860 27.902 36.477 1.00 0.00 H new HETATM 0 H93 XR2 A 13 30.070 32.465 34.419 1.00 0.00 H new HETATM 0 H92 XR2 A 13 31.230 31.617 33.369 1.00 0.00 H new HETATM 0 H91 XR2 A 13 31.203 33.396 33.410 1.00 0.00 H new HETATM 0 H8' XR2 A 13 29.283 20.193 25.880 1.00 0.00 H new HETATM 0 H8 XR2 A 13 30.222 34.431 31.603 1.00 0.00 H new HETATM 0 H7' XR2 A 13 28.006 21.617 24.306 1.00 0.00 H new HETATM 0 H7 XR2 A 13 28.553 34.515 29.770 1.00 0.00 H new HETATM 0 H6' XR2 A 13 28.898 23.831 23.635 1.00 0.00 H new HETATM 0 H6 XR2 A 13 26.904 32.683 29.516 1.00 0.00 H new HETATM 0 H4' XR2 A 13 32.355 27.025 23.705 1.00 0.00 H new HETATM 0 H4 XR2 A 13 24.890 28.779 31.133 1.00 0.00 H new HETATM 0 H3' XR2 A 13 34.410 27.950 24.717 1.00 0.00 H new HETATM 0 H3 XR2 A 13 24.838 26.845 32.675 1.00 0.00 H new HETATM 0 H2' XR2 A 13 35.474 26.804 26.633 1.00 0.00 H new HETATM 0 H2 XR2 A 13 26.715 26.457 34.233 1.00 0.00 H new HETATM 0 H10 XR2 A 13 29.493 30.263 33.662 1.00 0.00 H new CONECT 383 384 388 398 CONECT 384 383 385 427 CONECT 385 384 386 428 CONECT 386 385 387 429 CONECT 387 386 388 389 CONECT 388 383 387 390 CONECT 389 387 391 CONECT 390 388 392 CONECT 391 389 392 393 CONECT 392 390 391 396 CONECT 393 391 394 430 CONECT 394 393 395 431 CONECT 395 394 396 432 CONECT 396 392 395 397 CONECT 397 396 433 434 435 CONECT 398 383 399 400 CONECT 399 398 CONECT 400 398 401 436 CONECT 401 400 402 437 438 CONECT 402 401 403 439 440 CONECT 403 402 404 441 442 CONECT 404 403 426 443 444 CONECT 405 406 423 445 CONECT 406 405 407 408 CONECT 407 406 CONECT 408 406 409 417 CONECT 409 408 410 446 CONECT 410 409 411 447 CONECT 411 410 412 448 CONECT 412 411 413 417 CONECT 413 412 414 CONECT 414 413 415 421 CONECT 415 414 416 418 CONECT 416 415 417 CONECT 417 408 412 416 CONECT 418 415 419 422 CONECT 419 418 420 449 CONECT 420 419 421 450 CONECT 421 414 420 451 CONECT 422 418 452 453 454 CONECT 423 405 424 455 456 CONECT 424 423 425 457 458 CONECT 425 424 426 459 460 CONECT 426 404 425 461 462 CONECT 427 384 CONECT 428 385 CONECT 429 386 CONECT 430 393 CONECT 431 394 CONECT 432 395 CONECT 433 397 CONECT 434 397 CONECT 435 397 CONECT 436 400 CONECT 437 401 CONECT 438 401 CONECT 439 402 CONECT 440 402 CONECT 441 403 CONECT 442 403 CONECT 443 404 CONECT 444 404 CONECT 445 405 CONECT 446 409 CONECT 447 410 CONECT 448 411 CONECT 449 419 CONECT 450 420 CONECT 451 421 CONECT 452 422 CONECT 453 422 CONECT 454 422 CONECT 455 423 CONECT 456 423 CONECT 457 424 CONECT 458 424 CONECT 459 425 CONECT 460 425 CONECT 461 426 CONECT 462 426 END