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HEADER DNA 14-DEC-94 101D TITLE REFINEMENT OF NETROPSIN BOUND TO DNA: BIAS AND FEEDBACK IN ELECTRON TITLE 2 DENSITY MAP INTERPRETATION COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS B-DNA, DOUBLE HELIX, COMPLEXED WITH DRUG, MODIFIED, DNA EXPDTA X-RAY DIFFRACTION AUTHOR D.S.GOODSELL,M.L.KOPKA,R.E.DICKERSON REVDAT 3 22-NOV-23 101D 1 REMARK LINK REVDAT 2 24-FEB-09 101D 1 VERSN REVDAT 1 27-FEB-95 101D 0 JRNL AUTH D.S.GOODSELL,M.L.KOPKA,R.E.DICKERSON JRNL TITL REFINEMENT OF NETROPSIN BOUND TO DNA: BIAS AND FEEDBACK IN JRNL TITL 2 ELECTRON DENSITY MAP INTERPRETATION. JRNL REF BIOCHEMISTRY V. 34 4983 1995 JRNL REFN ISSN 0006-2960 JRNL PMID 7711020 JRNL DOI 10.1021/BI00015A009 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.L.KOPKA,C.YOON,D.S.GOODSELL,P.PJURA,R.E.DICKERSON REMARK 1 TITL BINDING OF AN ANTITUMOR DRUG TO DNA. NETROPSIN AND REMARK 1 TITL 2 C-G-C-G-A-A-T-T-BRC-G-C-G REMARK 1 REF J.MOL.BIOL. V. 183 553 1985 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. 2.25 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NUCLSQ REMARK 3 AUTHORS : WESTHOF,DUMAS,MORAS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.25 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 2430 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING + TEST SET) : 0.163 REMARK 3 R VALUE (WORKING SET) : NULL REMARK 3 FREE R VALUE : 0.252 REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 488 REMARK 3 HETEROGEN ATOMS : 32 REMARK 3 SOLVENT ATOMS : 36 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BOND DISTANCE (A) : 0.024 ; 0.030 REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE (A) : 0.040 ; 0.040 REMARK 3 PHOSPHATE BONDS DISTANCE (A) : 0.026 ; 0.040 REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A) : 0.057 ; 0.050 REMARK 3 REMARK 3 PLANE RESTRAINT (A) : 0.014 ; 0.020 REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : 0.161 ; 0.150 REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION CONTACT (A) : 0.093 ; 0.100 REMARK 3 MULTIPLE TORSION CONTACT (A) : 0.097 ; 0.100 REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BONDS (A**2) : 4.282 ; 6.000 REMARK 3 SUGAR-BASE ANGLES (A**2) : 4.990 ; 6.000 REMARK 3 PHOSPHATE BONDS (A**2) : 5.693 ; 6.000 REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A**2) : 5.227 ; 6.000 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 101D COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY NDB. REMARK 100 THE DEPOSITION ID IS D_1000170002. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 38.45 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 12.13500 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 31.78500 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.81000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 31.78500 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 12.13500 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.81000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL 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 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 LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 DC A 1 C2' DC A 1 C1' -0.069 REMARK 500 DC A 1 O4' DC A 1 C1' 0.068 REMARK 500 DC A 1 O4' DC A 1 C4' -0.071 REMARK 500 DG A 2 N7 DG A 2 C8 -0.038 REMARK 500 DC A 3 C2' DC A 3 C1' -0.067 REMARK 500 DG A 4 C4' DG A 4 C3' 0.061 REMARK 500 DA A 6 C2' DA A 6 C1' -0.090 REMARK 500 DT A 7 O4' DT A 7 C1' 0.067 REMARK 500 DT A 7 O4' DT A 7 C4' -0.064 REMARK 500 DT A 8 O4' DT A 8 C1' 0.072 REMARK 500 DT A 8 O3' DT A 8 C3' -0.038 REMARK 500 DC A 11 C2' DC A 11 C1' -0.069 REMARK 500 DC A 11 O4' DC A 11 C1' 0.083 REMARK 500 DG B 14 C5' DG B 14 C4' 0.050 REMARK 500 DG B 14 O4' DG B 14 C1' 0.068 REMARK 500 DC B 15 O3' DC B 15 C3' -0.039 REMARK 500 DA B 17 N7 DA B 17 C8 -0.056 REMARK 500 DT B 19 O3' DT B 19 C3' -0.063 REMARK 500 DT B 20 C2' DT B 20 C1' -0.069 REMARK 500 DG B 24 O4' DG B 24 C4' -0.071 REMARK 500 REMARK 500 REMARK: NULL 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 C5' - C4' - O4' ANGL. DEV. = 9.7 DEGREES REMARK 500 DC A 1 C2 - N3 - C4 ANGL. DEV. = 4.1 DEGREES REMARK 500 DC A 1 N3 - C4 - C5 ANGL. DEV. = -5.2 DEGREES REMARK 500 DC A 1 C5 - C4 - N4 ANGL. DEV. = 7.4 DEGREES REMARK 500 DG A 2 OP1 - P - OP2 ANGL. DEV. = -10.6 DEGREES REMARK 500 DG A 2 O5' - C5' - C4' ANGL. DEV. = -5.5 DEGREES REMARK 500 DG A 2 C3' - O3' - P ANGL. DEV. = 19.2 DEGREES REMARK 500 DC A 3 N3 - C4 - C5 ANGL. DEV. = -2.5 DEGREES REMARK 500 DG A 4 C5' - C4' - O4' ANGL. DEV. = 12.2 DEGREES REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 6.8 DEGREES REMARK 500 DG A 4 C6 - N1 - C2 ANGL. DEV. = -4.7 DEGREES REMARK 500 DG A 4 N1 - C2 - N3 ANGL. DEV. = 4.7 DEGREES REMARK 500 DG A 4 C5 - C6 - N1 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 4 N3 - C2 - N2 ANGL. DEV. = -5.3 DEGREES REMARK 500 DG A 4 C5 - C6 - O6 ANGL. DEV. = -3.7 DEGREES REMARK 500 DA A 5 C6 - N1 - C2 ANGL. DEV. = 4.0 DEGREES REMARK 500 DA A 5 N1 - C2 - N3 ANGL. DEV. = -3.1 DEGREES REMARK 500 DA A 5 C3' - O3' - P ANGL. DEV. = 8.7 DEGREES REMARK 500 DA A 6 O4' - C1' - N9 ANGL. DEV. = -5.5 DEGREES REMARK 500 DA A 6 C6 - N1 - C2 ANGL. DEV. = 4.0 DEGREES REMARK 500 DA A 6 C5 - C6 - N1 ANGL. DEV. = -3.0 DEGREES REMARK 500 DA A 6 C3' - O3' - P ANGL. DEV. = 10.1 DEGREES REMARK 500 DT A 7 OP1 - P - OP2 ANGL. DEV. = -13.4 DEGREES REMARK 500 DT A 7 O5' - P - OP2 ANGL. DEV. = 8.5 DEGREES REMARK 500 DT A 7 O5' - C5' - C4' ANGL. DEV. = -7.7 DEGREES REMARK 500 DT A 7 O4' - C1' - C2' ANGL. DEV. = -5.9 DEGREES REMARK 500 DT A 7 C2 - N3 - C4 ANGL. DEV. = -6.6 DEGREES REMARK 500 DT A 7 N3 - C4 - C5 ANGL. DEV. = 5.6 DEGREES REMARK 500 DT A 7 C3' - O3' - P ANGL. DEV. = 14.7 DEGREES REMARK 500 DT A 8 N1 - C2 - N3 ANGL. DEV. = 3.9 DEGREES REMARK 500 DT A 8 C2 - N3 - C4 ANGL. DEV. = -4.6 DEGREES REMARK 500 DT A 8 N3 - C4 - C5 ANGL. DEV. = 3.6 DEGREES REMARK 500 DT A 8 N3 - C4 - O4 ANGL. DEV. = -3.8 DEGREES REMARK 500 DT A 8 C3' - O3' - P ANGL. DEV. = 24.0 DEGREES REMARK 500 CBR A 9 C3' - O3' - P ANGL. DEV. = 15.6 DEGREES REMARK 500 DG A 10 OP1 - P - OP2 ANGL. DEV. = -10.7 DEGREES REMARK 500 DG A 10 P - O5' - C5' ANGL. DEV. = 18.3 DEGREES REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 DG A 10 C6 - N1 - C2 ANGL. DEV. = -4.8 DEGREES REMARK 500 DG A 10 N1 - C2 - N3 ANGL. DEV. = 4.0 DEGREES REMARK 500 DG A 10 C5 - C6 - N1 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 10 C3' - O3' - P ANGL. DEV. = 12.1 DEGREES REMARK 500 DC A 11 OP1 - P - OP2 ANGL. DEV. = -10.0 DEGREES REMARK 500 DC A 11 O4' - C1' - N1 ANGL. DEV. = -4.8 DEGREES REMARK 500 DG A 12 OP1 - P - OP2 ANGL. DEV. = -13.0 DEGREES REMARK 500 DG A 12 O5' - C5' - C4' ANGL. DEV. = -8.2 DEGREES REMARK 500 DG A 12 O4' - C1' - C2' ANGL. DEV. = 3.7 DEGREES REMARK 500 DG A 12 C2 - N3 - C4 ANGL. DEV. = 3.3 DEGREES REMARK 500 DC B 13 O5' - C5' - C4' ANGL. DEV. = -4.9 DEGREES REMARK 500 DC B 13 N3 - C4 - C5 ANGL. DEV. = -2.5 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 96 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG A 26 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH A 61 O REMARK 620 2 HOH B 60 O 88.3 REMARK 620 3 HOH B 62 O 76.9 80.2 REMARK 620 N 1 2 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NT B 25 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 26 DBREF 101D A 1 12 PDB 101D 101D 1 12 DBREF 101D B 13 24 PDB 101D 101D 13 24 SEQRES 1 A 12 DC DG DC DG DA DA DT DT CBR DG DC DG SEQRES 1 B 12 DC DG DC DG DA DA DT DT CBR DG DC DG MODRES 101D CBR A 9 DC MODRES 101D CBR B 21 DC HET CBR A 9 20 HET CBR B 21 20 HET MG A 26 1 HET NT B 25 31 HETNAM CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE HETNAM MG MAGNESIUM ION HETNAM NT NETROPSIN FORMUL 1 CBR 2(C9 H13 BR N3 O7 P) FORMUL 3 MG MG 2+ FORMUL 4 NT C18 H26 N10 O3 FORMUL 5 HOH *36(H2 O) LINK O3' DT A 8 P CBR A 9 1555 1555 1.62 LINK O3' CBR A 9 P DG A 10 1555 1555 1.55 LINK O3' DT B 20 P CBR B 21 1555 1555 1.58 LINK O3' CBR B 21 P DG B 22 1555 1555 1.60 LINK MG MG A 26 O HOH A 61 1555 1555 2.16 LINK MG MG A 26 O HOH B 60 1555 1555 2.10 LINK MG MG A 26 O HOH B 62 1555 1555 2.11 SITE 1 AC1 9 DA A 6 DT A 7 DT A 8 DA B 17 SITE 2 AC1 9 DA B 18 DT B 19 DT B 20 CBR B 21 SITE 3 AC1 9 DG B 22 SITE 1 AC2 3 HOH A 61 HOH B 60 HOH B 62 CRYST1 24.270 39.620 63.570 90.00 90.00 90.00 P 21 21 21 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.041203 0.000000 0.000000 0.00000 SCALE2 0.000000 0.025240 0.000000 0.00000 SCALE3 0.000000 0.000000 0.015731 0.00000 ATOM 1 O5' DC A 1 18.598 34.469 24.672 1.00 23.24 O ATOM 2 C5' DC A 1 19.853 34.632 23.883 1.00 8.00 C ATOM 3 C4' DC A 1 20.375 33.233 23.597 1.00 8.78 C ATOM 4 O4' DC A 1 19.588 32.144 23.890 1.00 4.39 O ATOM 5 C3' DC A 1 20.724 33.087 22.103 1.00 7.95 C ATOM 6 O3' DC A 1 22.134 32.896 22.052 1.00 9.69 O ATOM 7 C2' DC A 1 19.831 31.942 21.627 1.00 6.58 C ATOM 8 C1' DC A 1 19.540 31.137 22.796 1.00 1.06 C ATOM 9 N1 DC A 1 18.224 30.436 22.936 1.00 0.29 N ATOM 10 C2 DC A 1 18.312 29.192 23.521 1.00 0.00 C ATOM 11 O2 DC A 1 19.377 28.685 23.820 1.00 3.13 O ATOM 12 N3 DC A 1 17.176 28.507 23.712 1.00 0.88 N ATOM 13 C4 DC A 1 15.928 28.994 23.419 1.00 0.48 C ATOM 14 N4 DC A 1 14.909 28.182 23.705 1.00 0.00 N ATOM 15 C5 DC A 1 15.868 30.262 22.879 1.00 0.82 C ATOM 16 C6 DC A 1 17.011 30.931 22.644 1.00 0.00 C ATOM 17 P DG A 2 22.882 32.793 20.648 1.00 16.46 P ATOM 18 OP1 DG A 2 24.263 33.416 20.654 1.00 19.66 O ATOM 19 OP2 DG A 2 22.030 33.499 19.624 1.00 15.08 O ATOM 20 O5' DG A 2 22.828 31.228 20.393 1.00 11.47 O ATOM 21 C5' DG A 2 23.183 30.250 21.391 1.00 12.48 C ATOM 22 C4' DG A 2 23.275 28.946 20.609 1.00 9.02 C ATOM 23 O4' DG A 2 22.061 28.249 20.845 1.00 8.75 O ATOM 24 C3' DG A 2 23.445 28.994 19.090 1.00 6.66 C ATOM 25 O3' DG A 2 24.357 27.995 18.651 1.00 12.59 O ATOM 26 C2' DG A 2 22.047 28.780 18.562 1.00 4.95 C ATOM 27 C1' DG A 2 21.484 27.881 19.630 1.00 1.69 C ATOM 28 N9 DG A 2 20.028 27.995 19.745 1.00 0.00 N ATOM 29 C8 DG A 2 19.202 29.057 19.465 1.00 0.00 C ATOM 30 N7 DG A 2 17.972 28.812 19.643 1.00 0.00 N ATOM 31 C5 DG A 2 17.933 27.484 20.094 1.00 0.00 C ATOM 32 C6 DG A 2 16.841 26.656 20.495 1.00 0.00 C ATOM 33 O6 DG A 2 15.678 26.926 20.476 1.00 0.00 O ATOM 34 N1 DG A 2 17.234 25.412 20.895 1.00 0.00 N ATOM 35 C2 DG A 2 18.574 25.000 20.857 1.00 0.90 C ATOM 36 N2 DG A 2 18.763 23.709 21.226 1.00 0.00 N ATOM 37 N3 DG A 2 19.613 25.749 20.533 1.00 0.00 N ATOM 38 C4 DG A 2 19.215 26.965 20.152 1.00 0.00 C ATOM 39 P DC A 3 25.149 27.599 17.342 1.00 13.81 P ATOM 40 OP1 DC A 3 26.588 27.904 17.704 1.00 10.74 O ATOM 41 OP2 DC A 3 24.552 28.451 16.261 1.00 1.67 O ATOM 42 O5' DC A 3 24.787 26.062 16.967 1.00 0.28 O ATOM 43 C5' DC A 3 24.867 24.929 17.736 1.00 8.45 C ATOM 44 C4' DC A 3 23.617 24.125 17.711 1.00 2.36 C ATOM 45 O4' DC A 3 22.438 24.794 18.086 1.00 5.43 O ATOM 46 C3' DC A 3 23.294 23.602 16.299 1.00 11.82 C ATOM 47 O3' DC A 3 24.069 22.393 16.026 1.00 9.10 O ATOM 48 C2' DC A 3 21.799 23.304 16.382 1.00 3.92 C ATOM 49 C1' DC A 3 21.326 23.942 17.596 1.00 0.00 C ATOM 50 N1 DC A 3 20.207 24.794 17.215 1.00 0.00 N ATOM 51 C2 DC A 3 18.931 24.434 17.558 1.00 0.68 C ATOM 52 O2 DC A 3 18.717 23.419 18.187 1.00 4.99 O ATOM 53 N3 DC A 3 17.899 25.285 17.240 1.00 0.00 N ATOM 54 C4 DC A 3 18.115 26.446 16.611 1.00 3.09 C ATOM 55 N4 DC A 3 17.108 27.290 16.312 1.00 0.11 N ATOM 56 C5 DC A 3 19.462 26.811 16.242 1.00 3.95 C ATOM 57 C6 DC A 3 20.445 25.983 16.554 1.00 3.17 C ATOM 58 P DG A 4 23.981 21.716 14.596 1.00 6.01 P ATOM 59 OP1 DG A 4 25.377 21.426 14.195 1.00 20.32 O ATOM 60 OP2 DG A 4 23.253 22.659 13.674 1.00 9.28 O ATOM 61 O5' DG A 4 22.991 20.464 14.818 1.00 12.36 O ATOM 62 C5' DG A 4 23.013 19.497 15.854 1.00 0.00 C ATOM 63 C4' DG A 4 21.695 18.816 15.981 1.00 6.13 C ATOM 64 O4' DG A 4 20.513 19.525 16.179 1.00 0.00 O ATOM 65 C3' DG A 4 21.353 17.932 14.704 1.00 3.17 C ATOM 66 O3' DG A 4 20.646 16.842 15.193 1.00 0.00 O ATOM 67 C2' DG A 4 20.540 18.891 13.877 1.00 2.97 C ATOM 68 C1' DG A 4 19.741 19.560 15.009 1.00 0.00 C ATOM 69 N9 DG A 4 19.421 20.896 14.519 1.00 0.00 N ATOM 70 C8 DG A 4 20.103 21.815 13.782 1.00 0.00 C ATOM 71 N7 DG A 4 19.452 22.912 13.585 1.00 0.00 N ATOM 72 C5 DG A 4 18.222 22.706 14.163 1.00 0.00 C ATOM 73 C6 DG A 4 17.059 23.518 14.278 1.00 0.95 C ATOM 74 O6 DG A 4 16.938 24.695 13.795 1.00 5.42 O ATOM 75 N1 DG A 4 16.018 22.960 14.983 1.00 0.00 N ATOM 76 C2 DG A 4 16.149 21.724 15.543 1.00 0.00 C ATOM 77 N2 DG A 4 15.084 21.244 16.204 1.00 0.46 N ATOM 78 N3 DG A 4 17.181 20.892 15.479 1.00 0.00 N ATOM 79 C4 DG A 4 18.181 21.466 14.755 1.00 2.17 C ATOM 80 P DA A 5 20.047 15.713 14.291 1.00 7.55 P ATOM 81 OP1 DA A 5 20.156 14.338 14.856 1.00 14.37 O ATOM 82 OP2 DA A 5 20.785 15.872 13.045 1.00 10.20 O ATOM 83 O5' DA A 5 18.501 16.280 14.284 1.00 10.75 O ATOM 84 C5' DA A 5 17.887 16.387 15.594 1.00 9.60 C ATOM 85 C4' DA A 5 16.397 16.256 15.556 1.00 6.17 C ATOM 86 O4' DA A 5 15.819 17.508 15.136 1.00 5.26 O ATOM 87 C3' DA A 5 15.836 15.214 14.621 1.00 6.94 C ATOM 88 O3' DA A 5 14.598 14.663 15.022 1.00 7.93 O ATOM 89 C2' DA A 5 15.831 16.010 13.273 1.00 6.24 C ATOM 90 C1' DA A 5 15.377 17.369 13.725 1.00 0.41 C ATOM 91 N9 DA A 5 16.001 18.471 12.962 1.00 0.00 N ATOM 92 C8 DA A 5 17.244 18.522 12.371 1.00 0.00 C ATOM 93 N7 DA A 5 17.516 19.640 11.830 1.00 0.00 N ATOM 94 C5 DA A 5 16.431 20.436 12.091 1.00 0.10 C ATOM 95 C6 DA A 5 16.089 21.775 11.748 1.00 0.00 C ATOM 96 N6 DA A 5 16.853 22.572 11.048 1.00 1.87 N ATOM 97 N1 DA A 5 14.873 22.187 12.186 1.00 0.00 N ATOM 98 C2 DA A 5 14.050 21.395 12.854 1.00 0.00 C ATOM 99 N3 DA A 5 14.288 20.155 13.210 1.00 0.00 N ATOM 100 C4 DA A 5 15.475 19.711 12.784 1.00 0.00 C ATOM 101 P DA A 6 13.535 13.819 14.132 1.00 4.64 P ATOM 102 OP1 DA A 6 12.528 13.384 15.130 1.00 10.89 O ATOM 103 OP2 DA A 6 14.203 12.766 13.413 1.00 7.71 O ATOM 104 O5' DA A 6 12.810 14.964 13.242 1.00 13.07 O ATOM 105 C5' DA A 6 11.951 15.816 14.062 1.00 2.46 C ATOM 106 C4' DA A 6 10.849 16.450 13.235 1.00 0.77 C ATOM 107 O4' DA A 6 11.407 17.484 12.498 1.00 0.40 O ATOM 108 C3' DA A 6 10.121 15.602 12.212 1.00 3.83 C ATOM 109 O3' DA A 6 8.769 15.967 12.161 1.00 8.17 O ATOM 110 C2' DA A 6 10.868 15.943 10.902 1.00 3.45 C ATOM 111 C1' DA A 6 11.232 17.310 11.099 1.00 0.00 C ATOM 112 N9 DA A 6 12.531 17.746 10.559 1.00 3.73 N ATOM 113 C8 DA A 6 13.766 17.203 10.419 1.00 0.00 C ATOM 114 N7 DA A 6 14.635 17.987 9.866 1.00 0.00 N ATOM 115 C5 DA A 6 13.950 19.164 9.637 1.00 1.08 C ATOM 116 C6 DA A 6 14.322 20.412 9.046 1.00 0.00 C ATOM 117 N6 DA A 6 15.533 20.733 8.588 1.00 0.00 N ATOM 118 N1 DA A 6 13.327 21.316 8.970 1.00 0.00 N ATOM 119 C2 DA A 6 12.057 21.062 9.440 1.00 2.98 C ATOM 120 N3 DA A 6 11.637 19.957 10.006 1.00 0.00 N ATOM 121 C4 DA A 6 12.647 19.057 10.076 1.00 0.08 C ATOM 122 P DT A 7 7.606 15.436 11.214 1.00 1.53 P ATOM 123 OP1 DT A 7 6.439 14.854 12.072 1.00 8.02 O ATOM 124 OP2 DT A 7 8.145 14.319 10.451 1.00 3.15 O ATOM 125 O5' DT A 7 7.077 16.688 10.457 1.00 5.18 O ATOM 126 C5' DT A 7 7.203 18.094 10.781 1.00 2.59 C ATOM 127 C4' DT A 7 7.373 18.716 9.402 1.00 0.14 C ATOM 128 O4' DT A 7 8.715 18.724 9.071 1.00 0.00 O ATOM 129 C3' DT A 7 6.628 18.114 8.201 1.00 0.00 C ATOM 130 O3' DT A 7 5.810 19.160 7.660 1.00 11.81 O ATOM 131 C2' DT A 7 7.725 17.865 7.183 1.00 1.18 C ATOM 132 C1' DT A 7 8.730 18.919 7.597 1.00 2.49 C ATOM 133 N1 DT A 7 10.104 18.653 7.209 1.00 1.91 N ATOM 134 C2 DT A 7 10.822 19.782 6.732 1.00 8.72 C ATOM 135 O2 DT A 7 10.300 20.900 6.560 1.00 0.61 O ATOM 136 N3 DT A 7 12.152 19.568 6.363 1.00 2.81 N ATOM 137 C4 DT A 7 12.727 18.344 6.522 1.00 0.00 C ATOM 138 O4 DT A 7 13.950 18.225 6.198 1.00 4.45 O ATOM 139 C5 DT A 7 11.992 17.262 7.063 1.00 0.00 C ATOM 140 C7 DT A 7 12.681 15.943 7.228 1.00 0.00 C ATOM 141 C6 DT A 7 10.701 17.453 7.380 1.00 0.00 C ATOM 142 P DT A 8 4.512 19.196 6.732 1.00 4.24 P ATOM 143 OP1 DT A 8 3.405 19.529 7.641 1.00 8.40 O ATOM 144 OP2 DT A 8 4.691 17.912 6.046 1.00 10.54 O ATOM 145 O5' DT A 8 4.701 20.353 5.658 1.00 4.41 O ATOM 146 C5' DT A 8 5.412 21.537 5.848 1.00 0.00 C ATOM 147 C4' DT A 8 6.165 21.799 4.596 1.00 5.60 C ATOM 148 O4' DT A 8 7.446 21.224 4.660 1.00 0.00 O ATOM 149 C3' DT A 8 5.517 21.276 3.274 1.00 0.00 C ATOM 150 O3' DT A 8 4.653 22.235 2.784 1.00 12.82 O ATOM 151 C2' DT A 8 6.723 21.014 2.435 1.00 0.13 C ATOM 152 C1' DT A 8 7.927 21.205 3.248 1.00 0.00 C ATOM 153 N1 DT A 8 8.919 20.127 3.159 1.00 0.41 N ATOM 154 C2 DT A 8 10.174 20.468 2.721 1.00 3.05 C ATOM 155 O2 DT A 8 10.463 21.613 2.352 1.00 7.82 O ATOM 156 N3 DT A 8 11.138 19.493 2.670 1.00 0.00 N ATOM 157 C4 DT A 8 10.912 18.229 3.070 1.00 0.00 C ATOM 158 O4 DT A 8 11.878 17.429 2.950 1.00 2.32 O ATOM 159 C5 DT A 8 9.618 17.881 3.541 1.00 1.61 C ATOM 160 C7 DT A 8 9.303 16.454 3.948 1.00 0.00 C ATOM 161 C6 DT A 8 8.662 18.843 3.560 1.00 1.93 C HETATM 162 BR CBR A 9 7.026 17.789 0.210 1.00 30.76 BR HETATM 163 P CBR A 9 4.005 22.841 1.424 1.00 10.95 P HETATM 164 OP1 CBR A 9 3.257 24.081 1.799 1.00 13.20 O HETATM 165 OP2 CBR A 9 3.434 21.541 0.947 1.00 24.39 O HETATM 166 O5' CBR A 9 5.165 23.174 0.394 1.00 23.52 O HETATM 167 N1 CBR A 9 9.084 20.880 -1.297 1.00 13.10 N HETATM 168 C6 CBR A 9 8.084 19.984 -0.992 1.00 7.56 C HETATM 169 C2 CBR A 9 10.397 20.535 -1.221 1.00 4.96 C HETATM 170 O2 CBR A 9 11.256 21.339 -1.475 1.00 2.55 O HETATM 171 N3 CBR A 9 10.667 19.239 -0.839 1.00 11.08 N HETATM 172 C4 CBR A 9 9.686 18.348 -0.547 1.00 11.08 C HETATM 173 N4 CBR A 9 10.038 17.100 -0.197 1.00 6.34 N HETATM 174 C5 CBR A 9 8.312 18.744 -0.636 1.00 7.97 C HETATM 175 C2' CBR A 9 7.497 22.480 -2.524 1.00 18.67 C HETATM 176 C5' CBR A 9 6.315 23.962 0.648 1.00 18.30 C HETATM 177 C4' CBR A 9 7.286 23.732 -0.496 1.00 20.77 C HETATM 178 O4' CBR A 9 8.186 22.675 -0.286 1.00 15.26 O HETATM 179 C1' CBR A 9 8.694 22.270 -1.615 1.00 15.93 C HETATM 180 C3' CBR A 9 6.640 23.530 -1.875 1.00 18.44 C HETATM 181 O3' CBR A 9 6.589 24.850 -2.479 1.00 21.65 O ATOM 182 P DG A 10 6.587 25.400 -3.929 1.00 22.62 P ATOM 183 OP1 DG A 10 6.084 26.803 -4.100 1.00 30.26 O ATOM 184 OP2 DG A 10 5.633 24.434 -4.666 1.00 22.30 O ATOM 185 O5' DG A 10 7.982 25.182 -4.641 1.00 28.83 O ATOM 186 C5' DG A 10 9.322 25.642 -4.545 1.00 28.10 C ATOM 187 C4' DG A 10 10.121 24.881 -5.626 1.00 25.89 C ATOM 188 O4' DG A 10 10.412 23.554 -5.187 1.00 18.36 O ATOM 189 C3' DG A 10 9.366 24.766 -6.948 1.00 21.47 C ATOM 190 O3' DG A 10 10.150 24.798 -8.124 1.00 30.03 O ATOM 191 C2' DG A 10 8.662 23.435 -6.700 1.00 15.21 C ATOM 192 C1' DG A 10 9.846 22.643 -6.147 1.00 8.62 C ATOM 193 N9 DG A 10 9.490 21.371 -5.518 1.00 9.05 N ATOM 194 C8 DG A 10 8.257 20.868 -5.168 1.00 3.14 C ATOM 195 N7 DG A 10 8.300 19.715 -4.602 1.00 1.53 N ATOM 196 C5 DG A 10 9.633 19.382 -4.533 1.00 5.72 C ATOM 197 C6 DG A 10 10.307 18.241 -4.024 1.00 6.26 C ATOM 198 O6 DG A 10 9.764 17.251 -3.503 1.00 5.15 O ATOM 199 N1 DG A 10 11.701 18.261 -4.151 1.00 1.86 N ATOM 200 C2 DG A 10 12.319 19.315 -4.730 1.00 2.15 C ATOM 201 N2 DG A 10 13.669 19.156 -4.755 1.00 2.64 N ATOM 202 N3 DG A 10 11.761 20.432 -5.213 1.00 0.00 N ATOM 203 C4 DG A 10 10.422 20.388 -5.105 1.00 9.17 C ATOM 204 P DC A 11 10.732 26.026 -8.995 1.00 31.17 P ATOM 205 OP1 DC A 11 10.771 27.235 -8.124 1.00 31.75 O ATOM 206 OP2 DC A 11 9.791 26.260 -10.139 1.00 34.32 O ATOM 207 O5' DC A 11 12.118 25.488 -9.580 1.00 26.25 O ATOM 208 C5' DC A 11 13.368 25.773 -8.925 1.00 22.53 C ATOM 209 C4' DC A 11 14.222 24.501 -8.944 1.00 17.06 C ATOM 210 O4' DC A 11 13.463 23.491 -8.277 1.00 23.27 O ATOM 211 C3' DC A 11 14.547 23.915 -10.273 1.00 13.76 C ATOM 212 O3' DC A 11 15.703 24.493 -10.947 1.00 16.30 O ATOM 213 C2' DC A 11 14.674 22.421 -9.968 1.00 13.52 C ATOM 214 C1' DC A 11 13.953 22.148 -8.741 1.00 10.10 C ATOM 215 N1 DC A 11 12.744 21.323 -8.709 1.00 10.77 N ATOM 216 C2 DC A 11 12.815 20.079 -8.092 1.00 8.27 C ATOM 217 O2 DC A 11 13.851 19.644 -7.641 1.00 7.43 O ATOM 218 N3 DC A 11 11.667 19.319 -8.010 1.00 9.83 N ATOM 219 C4 DC A 11 10.489 19.755 -8.518 1.00 4.31 C ATOM 220 N4 DC A 11 9.434 18.982 -8.423 1.00 2.49 N ATOM 221 C5 DC A 11 10.419 21.038 -9.148 1.00 10.25 C ATOM 222 C6 DC A 11 11.545 21.779 -9.205 1.00 8.83 C ATOM 223 P DG A 12 15.773 24.105 -12.542 1.00 14.43 P ATOM 224 OP1 DG A 12 16.300 25.139 -13.426 1.00 17.80 O ATOM 225 OP2 DG A 12 14.375 23.843 -12.981 1.00 26.65 O ATOM 226 O5' DG A 12 16.642 22.774 -12.383 1.00 17.22 O ATOM 227 C5' DG A 12 17.875 22.639 -11.633 1.00 0.00 C ATOM 228 C4' DG A 12 18.115 21.121 -11.722 1.00 8.26 C ATOM 229 O4' DG A 12 17.156 20.448 -10.928 1.00 0.00 O ATOM 230 C3' DG A 12 18.037 20.480 -13.102 1.00 4.14 C ATOM 231 O3' DG A 12 19.309 20.464 -13.826 1.00 10.39 O ATOM 232 C2' DG A 12 17.564 19.073 -12.835 1.00 0.00 C ATOM 233 C1' DG A 12 16.819 19.232 -11.544 1.00 1.66 C ATOM 234 N9 DG A 12 15.339 19.319 -11.760 1.00 0.88 N ATOM 235 C8 DG A 12 14.608 20.329 -12.263 1.00 0.00 C ATOM 236 N7 DG A 12 13.361 20.071 -12.333 1.00 0.00 N ATOM 237 C5 DG A 12 13.239 18.796 -11.811 1.00 0.91 C ATOM 238 C6 DG A 12 12.099 17.944 -11.589 1.00 0.56 C ATOM 239 O6 DG A 12 10.917 18.134 -11.767 1.00 0.00 O ATOM 240 N1 DG A 12 12.463 16.712 -11.061 1.00 6.23 N ATOM 241 C2 DG A 12 13.730 16.347 -10.781 1.00 0.00 C ATOM 242 N2 DG A 12 13.812 15.123 -10.267 1.00 1.41 N ATOM 243 N3 DG A 12 14.746 17.116 -10.953 1.00 0.00 N ATOM 244 C4 DG A 12 14.472 18.308 -11.455 1.00 0.00 C TER 245 DG A 12 ATOM 246 O5' DC B 13 7.303 9.537 -10.082 1.00 17.18 O ATOM 247 C5' DC B 13 8.436 8.554 -10.076 1.00 15.40 C ATOM 248 C4' DC B 13 9.497 9.212 -9.256 1.00 4.79 C ATOM 249 O4' DC B 13 9.948 10.396 -9.847 1.00 7.15 O ATOM 250 C3' DC B 13 9.016 9.644 -7.889 1.00 8.60 C ATOM 251 O3' DC B 13 10.082 9.513 -7.005 1.00 14.12 O ATOM 252 C2' DC B 13 8.650 11.133 -8.086 1.00 9.40 C ATOM 253 C1' DC B 13 9.776 11.553 -8.944 1.00 8.02 C ATOM 254 N1 DC B 13 9.560 12.766 -9.777 1.00 6.70 N ATOM 255 C2 DC B 13 10.703 13.502 -10.044 1.00 4.35 C ATOM 256 O2 DC B 13 11.827 13.174 -9.624 1.00 8.91 O ATOM 257 N3 DC B 13 10.574 14.608 -10.820 1.00 2.87 N ATOM 258 C4 DC B 13 9.385 15.000 -11.315 1.00 4.04 C ATOM 259 N4 DC B 13 9.368 16.090 -12.078 1.00 4.34 N ATOM 260 C5 DC B 13 8.220 14.232 -11.029 1.00 4.59 C ATOM 261 C6 DC B 13 8.346 13.146 -10.298 1.00 0.00 C ATOM 262 P DG B 14 10.305 8.332 -5.937 1.00 9.45 P ATOM 263 OP1 DG B 14 10.089 7.044 -6.599 1.00 17.88 O ATOM 264 OP2 DG B 14 9.443 8.895 -4.844 1.00 17.17 O ATOM 265 O5' DG B 14 11.834 8.657 -5.613 1.00 14.72 O ATOM 266 C5' DG B 14 12.875 8.344 -6.535 1.00 12.72 C ATOM 267 C4' DG B 14 13.810 9.592 -6.452 1.00 13.29 C ATOM 268 O4' DG B 14 13.188 10.686 -7.044 1.00 3.54 O ATOM 269 C3' DG B 14 14.200 9.921 -5.003 1.00 8.67 C ATOM 270 O3' DG B 14 15.562 9.921 -4.736 1.00 13.04 O ATOM 271 C2' DG B 14 13.630 11.308 -4.806 1.00 14.95 C ATOM 272 C1' DG B 14 13.603 11.838 -6.198 1.00 9.89 C ATOM 273 N9 DG B 14 12.567 12.873 -6.262 1.00 8.80 N ATOM 274 C8 DG B 14 11.237 12.674 -6.026 1.00 2.04 C ATOM 275 N7 DG B 14 10.531 13.748 -6.166 1.00 7.23 N ATOM 276 C5 DG B 14 11.475 14.743 -6.522 1.00 6.31 C ATOM 277 C6 DG B 14 11.329 16.129 -6.859 1.00 5.17 C ATOM 278 O6 DG B 14 10.261 16.751 -6.872 1.00 6.10 O ATOM 279 N1 DG B 14 12.489 16.751 -7.190 1.00 0.00 N ATOM 280 C2 DG B 14 13.683 16.106 -7.183 1.00 0.00 C ATOM 281 N2 DG B 14 14.780 16.819 -7.533 1.00 3.53 N ATOM 282 N3 DG B 14 13.856 14.838 -6.923 1.00 5.58 N ATOM 283 C4 DG B 14 12.725 14.196 -6.605 1.00 4.23 C ATOM 284 P DC B 15 16.421 9.806 -3.395 1.00 8.94 P ATOM 285 OP1 DC B 15 17.477 8.764 -3.573 1.00 14.68 O ATOM 286 OP2 DC B 15 15.407 9.449 -2.333 1.00 16.74 O ATOM 287 O5' DC B 15 17.072 11.236 -3.064 1.00 13.44 O ATOM 288 C5' DC B 15 18.164 11.688 -3.871 1.00 10.84 C ATOM 289 C4' DC B 15 18.137 13.186 -3.821 1.00 8.32 C ATOM 290 O4' DC B 15 16.914 13.633 -4.310 1.00 7.97 O ATOM 291 C3' DC B 15 18.275 13.701 -2.397 1.00 8.66 C ATOM 292 O3' DC B 15 19.549 14.180 -2.168 1.00 15.18 O ATOM 293 C2' DC B 15 17.319 14.869 -2.365 1.00 10.87 C ATOM 294 C1' DC B 15 16.542 14.850 -3.623 1.00 4.19 C ATOM 295 N1 DC B 15 15.074 14.842 -3.312 1.00 4.74 N ATOM 296 C2 DC B 15 14.380 15.971 -3.636 1.00 0.00 C ATOM 297 O2 DC B 15 14.938 16.945 -4.138 1.00 3.08 O ATOM 298 N3 DC B 15 13.045 15.971 -3.388 1.00 3.43 N ATOM 299 C4 DC B 15 12.417 14.905 -2.791 1.00 2.11 C ATOM 300 N4 DC B 15 11.091 15.016 -2.600 1.00 3.92 N ATOM 301 C5 DC B 15 13.154 13.768 -2.454 1.00 0.00 C ATOM 302 C6 DC B 15 14.470 13.768 -2.702 1.00 0.04 C ATOM 303 P DG B 16 20.520 14.545 -1.017 1.00 15.47 P ATOM 304 OP1 DG B 16 21.777 13.712 -1.201 1.00 22.75 O ATOM 305 OP2 DG B 16 19.821 14.239 0.292 1.00 18.60 O ATOM 306 O5' DG B 16 20.979 16.086 -1.176 1.00 16.94 O ATOM 307 C5' DG B 16 20.846 16.882 -2.365 1.00 13.62 C ATOM 308 C4' DG B 16 20.285 18.225 -2.015 1.00 10.73 C ATOM 309 O4' DG B 16 18.851 18.194 -2.022 1.00 8.74 O ATOM 310 C3' DG B 16 20.697 18.748 -0.655 1.00 19.09 C ATOM 311 O3' DG B 16 20.605 20.139 -0.407 1.00 24.00 O ATOM 312 C2' DG B 16 19.557 18.174 0.222 1.00 15.78 C ATOM 313 C1' DG B 16 18.392 18.594 -0.693 1.00 8.64 C ATOM 314 N9 DG B 16 17.169 17.881 -0.324 1.00 10.95 N ATOM 315 C8 DG B 16 17.008 16.720 0.381 1.00 0.00 C ATOM 316 N7 DG B 16 15.792 16.343 0.496 1.00 6.26 N ATOM 317 C5 DG B 16 15.030 17.322 -0.108 1.00 9.59 C ATOM 318 C6 DG B 16 13.623 17.464 -0.299 1.00 7.59 C ATOM 319 O6 DG B 16 12.742 16.712 0.127 1.00 10.70 O ATOM 320 N1 DG B 16 13.232 18.582 -0.979 1.00 4.54 N ATOM 321 C2 DG B 16 14.169 19.469 -1.443 1.00 8.14 C ATOM 322 N2 DG B 16 13.683 20.575 -2.085 1.00 5.87 N ATOM 323 N3 DG B 16 15.496 19.358 -1.316 1.00 5.07 N ATOM 324 C4 DG B 16 15.870 18.281 -0.655 1.00 7.45 C ATOM 325 P DA B 17 21.816 21.106 -0.095 1.00 30.73 P ATOM 326 OP1 DA B 17 23.035 20.971 -0.960 1.00 31.02 O ATOM 327 OP2 DA B 17 22.188 20.741 1.290 1.00 24.67 O ATOM 328 O5' DA B 17 21.115 22.520 -0.470 1.00 24.58 O ATOM 329 C5' DA B 17 20.105 22.587 -1.488 1.00 20.99 C ATOM 330 C4' DA B 17 18.965 23.491 -1.119 1.00 17.50 C ATOM 331 O4' DA B 17 17.814 22.774 -0.731 1.00 14.23 O ATOM 332 C3' DA B 17 19.195 24.537 -0.025 1.00 22.08 C ATOM 333 O3' DA B 17 18.637 25.832 -0.375 1.00 27.42 O ATOM 334 C2' DA B 17 18.494 23.950 1.189 1.00 19.73 C ATOM 335 C1' DA B 17 17.292 23.265 0.559 1.00 10.93 C ATOM 336 N9 DA B 17 16.911 22.064 1.322 1.00 6.02 N ATOM 337 C8 DA B 17 17.780 21.145 1.913 1.00 5.42 C ATOM 338 N7 DA B 17 17.210 20.159 2.441 1.00 2.66 N ATOM 339 C5 DA B 17 15.848 20.381 2.174 1.00 3.03 C ATOM 340 C6 DA B 17 14.695 19.640 2.530 1.00 1.94 C ATOM 341 N6 DA B 17 14.729 18.495 3.223 1.00 0.00 N ATOM 342 N1 DA B 17 13.545 20.198 2.111 1.00 5.07 N ATOM 343 C2 DA B 17 13.443 21.339 1.411 1.00 4.34 C ATOM 344 N3 DA B 17 14.504 22.092 1.043 1.00 10.54 N ATOM 345 C4 DA B 17 15.683 21.530 1.488 1.00 5.89 C ATOM 346 P DA B 18 18.836 27.160 0.540 1.00 29.02 P ATOM 347 OP1 DA B 18 20.115 27.730 0.025 1.00 32.76 O ATOM 348 OP2 DA B 18 18.928 26.815 2.002 1.00 28.40 O ATOM 349 O5' DA B 18 17.448 27.885 0.254 1.00 28.09 O ATOM 350 C5' DA B 18 16.292 27.128 0.006 1.00 15.06 C ATOM 351 C4' DA B 18 15.111 27.437 0.833 1.00 11.24 C ATOM 352 O4' DA B 18 14.647 26.181 1.392 1.00 19.08 O ATOM 353 C3' DA B 18 15.030 28.360 1.996 1.00 11.70 C ATOM 354 O3' DA B 18 13.657 28.883 2.111 1.00 23.33 O ATOM 355 C2' DA B 18 15.188 27.508 3.217 1.00 12.43 C ATOM 356 C1' DA B 18 14.341 26.308 2.753 1.00 3.74 C ATOM 357 N9 DA B 18 14.827 25.107 3.376 1.00 1.51 N ATOM 358 C8 DA B 18 16.191 24.774 3.573 1.00 1.17 C ATOM 359 N7 DA B 18 16.351 23.653 4.183 1.00 2.52 N ATOM 360 C5 DA B 18 15.028 23.174 4.380 1.00 0.00 C ATOM 361 C6 DA B 18 14.596 22.013 4.990 1.00 0.00 C ATOM 362 N6 DA B 18 15.479 21.145 5.454 1.00 0.00 N ATOM 363 N1 DA B 18 13.251 21.894 5.060 1.00 0.00 N ATOM 364 C2 DA B 18 12.378 22.809 4.539 1.00 3.03 C ATOM 365 N3 DA B 18 12.776 23.978 3.935 1.00 3.70 N ATOM 366 C4 DA B 18 14.103 24.081 3.897 1.00 0.00 C ATOM 367 P DT B 19 13.254 30.119 3.045 1.00 24.37 P ATOM 368 OP1 DT B 19 12.725 31.300 2.295 1.00 15.00 O ATOM 369 OP2 DT B 19 14.579 30.301 3.751 1.00 20.41 O ATOM 370 O5' DT B 19 12.130 29.505 3.999 1.00 18.24 O ATOM 371 C5' DT B 19 11.038 28.681 3.623 1.00 10.29 C ATOM 372 C4' DT B 19 10.812 27.797 4.850 1.00 13.40 C ATOM 373 O4' DT B 19 11.839 26.850 5.060 1.00 5.35 O ATOM 374 C3' DT B 19 10.790 28.661 6.147 1.00 13.36 C ATOM 375 O3' DT B 19 9.511 28.994 6.452 1.00 11.81 O ATOM 376 C2' DT B 19 11.475 27.786 7.164 1.00 8.74 C ATOM 377 C1' DT B 19 11.669 26.514 6.471 1.00 3.98 C ATOM 378 N1 DT B 19 12.916 25.852 6.878 1.00 2.52 N ATOM 379 C2 DT B 19 12.720 24.600 7.457 1.00 0.00 C ATOM 380 O2 DT B 19 11.642 24.121 7.622 1.00 3.27 O ATOM 381 N3 DT B 19 13.824 23.911 7.838 1.00 0.85 N ATOM 382 C4 DT B 19 15.089 24.390 7.660 1.00 0.00 C ATOM 383 O4 DT B 19 15.987 23.602 8.048 1.00 0.23 O ATOM 384 C5 DT B 19 15.242 25.674 7.094 1.00 5.14 C ATOM 385 C7 DT B 19 16.649 26.228 6.872 1.00 6.44 C ATOM 386 C6 DT B 19 14.149 26.351 6.700 1.00 0.19 C ATOM 387 P DT B 20 8.613 29.414 7.635 1.00 15.30 P ATOM 388 OP1 DT B 20 7.254 29.644 6.929 1.00 13.63 O ATOM 389 OP2 DT B 20 9.247 30.729 8.054 1.00 19.56 O ATOM 390 O5' DT B 20 8.519 28.396 8.804 1.00 13.33 O ATOM 391 C5' DT B 20 7.701 27.163 8.696 1.00 5.15 C ATOM 392 C4' DT B 20 8.070 26.296 9.860 1.00 1.33 C ATOM 393 O4' DT B 20 9.426 25.915 9.726 1.00 2.05 O ATOM 394 C3' DT B 20 7.934 26.886 11.284 1.00 3.68 C ATOM 395 O3' DT B 20 6.881 26.236 11.945 1.00 14.19 O ATOM 396 C2' DT B 20 9.266 26.597 11.989 1.00 0.00 C ATOM 397 C1' DT B 20 9.841 25.602 11.106 1.00 0.00 C ATOM 398 N1 DT B 20 11.298 25.618 11.074 1.00 2.42 N ATOM 399 C2 DT B 20 11.904 24.394 11.328 1.00 0.00 C ATOM 400 O2 DT B 20 11.261 23.411 11.589 1.00 0.00 O ATOM 401 N3 DT B 20 13.254 24.366 11.265 1.00 0.00 N ATOM 402 C4 DT B 20 13.992 25.468 10.940 1.00 0.00 C ATOM 403 O4 DT B 20 15.246 25.258 10.959 1.00 4.25 O ATOM 404 C5 DT B 20 13.358 26.688 10.654 1.00 0.00 C ATOM 405 C7 DT B 20 14.174 27.916 10.336 1.00 0.00 C ATOM 406 C6 DT B 20 12.031 26.736 10.712 1.00 0.00 C HETATM 407 BR CBR B 21 11.822 28.003 14.252 1.00 15.86 BR HETATM 408 P CBR B 21 6.320 26.434 13.407 1.00 15.11 P HETATM 409 OP1 CBR B 21 4.859 26.252 13.191 1.00 20.90 O HETATM 410 OP2 CBR B 21 6.749 27.738 13.985 1.00 22.94 O HETATM 411 O5' CBR B 21 7.043 25.365 14.335 1.00 15.09 O HETATM 412 N1 CBR B 21 11.019 24.319 15.473 1.00 8.05 N HETATM 413 C6 CBR B 21 10.863 25.595 15.015 1.00 3.14 C HETATM 414 C2 CBR B 21 12.268 23.705 15.428 1.00 0.09 C HETATM 415 O2 CBR B 21 12.380 22.540 15.791 1.00 2.64 O HETATM 416 N3 CBR B 21 13.334 24.410 14.990 1.00 0.11 N HETATM 417 C4 CBR B 21 13.237 25.686 14.532 1.00 3.97 C HETATM 418 N4 CBR B 21 14.314 26.320 14.049 1.00 0.00 N HETATM 419 C5 CBR B 21 11.943 26.292 14.551 1.00 7.45 C HETATM 420 C2' CBR B 21 8.893 24.045 16.878 1.00 0.00 C HETATM 421 C5' CBR B 21 6.922 23.990 13.941 1.00 11.62 C HETATM 422 C4' CBR B 21 7.749 23.217 14.939 1.00 7.90 C HETATM 423 O4' CBR B 21 9.113 23.404 14.627 1.00 9.80 O HETATM 424 C1' CBR B 21 9.856 23.522 15.924 1.00 1.59 C HETATM 425 C3' CBR B 21 7.533 23.661 16.382 1.00 0.80 C HETATM 426 O3' CBR B 21 6.876 22.516 16.999 1.00 8.53 O ATOM 427 P DG B 22 6.291 22.425 18.480 1.00 10.09 P ATOM 428 OP1 DG B 22 5.242 21.347 18.531 1.00 10.80 O ATOM 429 OP2 DG B 22 6.060 23.899 18.658 1.00 8.74 O ATOM 430 O5' DG B 22 7.475 21.930 19.497 1.00 6.92 O ATOM 431 C5' DG B 22 8.295 20.816 19.020 1.00 2.08 C ATOM 432 C4' DG B 22 9.572 20.797 19.764 1.00 0.49 C ATOM 433 O4' DG B 22 10.567 21.577 19.103 1.00 3.80 O ATOM 434 C3' DG B 22 9.616 21.320 21.169 1.00 0.68 C ATOM 435 O3' DG B 22 10.669 20.717 21.938 1.00 6.16 O ATOM 436 C2' DG B 22 10.016 22.785 21.016 1.00 0.00 C ATOM 437 C1' DG B 22 11.159 22.492 20.050 1.00 1.67 C ATOM 438 N9 DG B 22 11.637 23.720 19.427 1.00 0.00 N ATOM 439 C8 DG B 22 11.026 24.881 19.128 1.00 0.00 C ATOM 440 N7 DG B 22 11.781 25.769 18.601 1.00 4.35 N ATOM 441 C5 DG B 22 13.035 25.119 18.524 1.00 2.03 C ATOM 442 C6 DG B 22 14.305 25.547 18.035 1.00 0.81 C ATOM 443 O6 DG B 22 14.523 26.668 17.545 1.00 0.00 O ATOM 444 N1 DG B 22 15.300 24.636 18.200 1.00 0.00 N ATOM 445 C2 DG B 22 15.115 23.435 18.740 1.00 0.00 C ATOM 446 N2 DG B 22 16.154 22.595 18.823 1.00 5.08 N ATOM 447 N3 DG B 22 13.950 22.952 19.224 1.00 4.97 N ATOM 448 C4 DG B 22 12.953 23.883 19.058 1.00 2.36 C ATOM 449 P DC B 23 10.186 19.648 23.050 1.00 9.52 P ATOM 450 OP1 DC B 23 9.128 18.907 22.300 1.00 13.94 O ATOM 451 OP2 DC B 23 9.803 20.476 24.195 1.00 14.19 O ATOM 452 O5' DC B 23 11.538 18.764 23.197 1.00 17.14 O ATOM 453 C5' DC B 23 12.111 18.352 21.906 1.00 14.78 C ATOM 454 C4' DC B 23 13.603 18.364 22.059 1.00 14.26 C ATOM 455 O4' DC B 23 14.232 19.541 21.671 1.00 9.74 O ATOM 456 C3' DC B 23 14.174 18.114 23.476 1.00 14.68 C ATOM 457 O3' DC B 23 15.297 17.251 23.260 1.00 18.12 O ATOM 458 C2' DC B 23 14.533 19.477 24.029 1.00 0.18 C ATOM 459 C1' DC B 23 14.984 20.123 22.758 1.00 3.78 C ATOM 460 N1 DC B 23 14.637 21.541 22.637 1.00 5.21 N ATOM 461 C2 DC B 23 15.618 22.342 22.078 1.00 6.76 C ATOM 462 O2 DC B 23 16.700 21.866 21.792 1.00 6.72 O ATOM 463 N3 DC B 23 15.317 23.677 21.932 1.00 10.02 N ATOM 464 C4 DC B 23 14.115 24.232 22.250 1.00 7.10 C ATOM 465 N4 DC B 23 13.904 25.543 22.033 1.00 0.00 N ATOM 466 C5 DC B 23 13.108 23.372 22.777 1.00 7.82 C ATOM 467 C6 DC B 23 13.414 22.064 22.930 1.00 4.87 C ATOM 468 P DG B 24 15.967 16.347 24.405 1.00 28.28 P ATOM 469 OP1 DG B 24 16.200 14.964 23.832 1.00 27.79 O ATOM 470 OP2 DG B 24 15.043 16.312 25.587 1.00 22.79 O ATOM 471 O5' DG B 24 17.290 17.159 24.722 1.00 28.58 O ATOM 472 C5' DG B 24 18.246 17.920 23.998 1.00 16.71 C ATOM 473 C4' DG B 24 18.914 18.907 24.951 1.00 12.60 C ATOM 474 O4' DG B 24 18.372 20.147 24.710 1.00 5.80 O ATOM 475 C3' DG B 24 18.654 18.701 26.432 1.00 14.53 C ATOM 476 O3' DG B 24 19.678 17.873 27.024 1.00 22.51 O ATOM 477 C2' DG B 24 18.593 20.091 27.036 1.00 12.59 C ATOM 478 C1' DG B 24 18.681 20.995 25.860 1.00 8.49 C ATOM 479 N9 DG B 24 17.627 22.013 25.822 1.00 10.33 N ATOM 480 C8 DG B 24 16.312 21.854 26.191 1.00 7.57 C ATOM 481 N7 DG B 24 15.579 22.904 26.013 1.00 8.17 N ATOM 482 C5 DG B 24 16.467 23.824 25.441 1.00 5.92 C ATOM 483 C6 DG B 24 16.256 25.159 25.040 1.00 9.51 C ATOM 484 O6 DG B 24 15.193 25.805 25.110 1.00 11.38 O ATOM 485 N1 DG B 24 17.380 25.781 24.551 1.00 9.55 N ATOM 486 C2 DG B 24 18.598 25.147 24.436 1.00 9.22 C ATOM 487 N2 DG B 24 19.520 25.991 23.890 1.00 0.67 N ATOM 488 N3 DG B 24 18.851 23.879 24.780 1.00 1.61 N ATOM 489 C4 DG B 24 17.734 23.301 25.301 1.00 7.73 C TER 490 DG B 24 HETATM 491 MG MG A 26 14.569 30.915 19.077 1.00 20.27 MG HETATM 492 C1 NT B 25 10.388 19.251 16.217 1.00 28.86 C HETATM 493 N1 NT B 25 11.570 18.812 16.070 1.00 26.98 N HETATM 494 N2 NT B 25 9.754 19.105 17.316 1.00 29.03 N HETATM 495 N3 NT B 25 9.861 19.846 15.231 1.00 31.99 N HETATM 496 C2 NT B 25 10.371 20.123 13.915 1.00 29.06 C HETATM 497 C3 NT B 25 9.147 20.484 13.038 1.00 27.54 C HETATM 498 O1 NT B 25 8.024 19.996 13.248 1.00 18.33 O HETATM 499 N4 NT B 25 9.465 21.339 12.110 1.00 27.55 N HETATM 500 C4 NT B 25 8.485 21.787 11.220 1.00 29.42 C HETATM 501 C5 NT B 25 8.917 22.465 10.114 1.00 31.20 C HETATM 502 C6 NT B 25 7.820 22.805 9.383 1.00 32.91 C HETATM 503 N5 NT B 25 6.732 22.369 10.025 1.00 31.39 N HETATM 504 C8 NT B 25 5.313 22.512 9.624 1.00 31.13 C HETATM 505 C7 NT B 25 7.143 21.728 11.176 1.00 28.87 C HETATM 506 C9 NT B 25 7.701 23.590 8.124 1.00 33.53 C HETATM 507 O2 NT B 25 6.822 24.469 8.042 1.00 40.41 O HETATM 508 N6 NT B 25 8.519 23.388 7.158 1.00 34.19 N HETATM 509 C10 NT B 25 8.436 24.144 5.918 1.00 35.10 C HETATM 510 C11 NT B 25 9.344 23.911 4.876 1.00 36.86 C HETATM 511 C12 NT B 25 8.980 24.790 3.865 1.00 34.66 C HETATM 512 N7 NT B 25 7.888 25.539 4.278 1.00 32.61 N HETATM 513 C14 NT B 25 7.198 26.573 3.547 1.00 32.87 C HETATM 514 C13 NT B 25 7.589 25.131 5.518 1.00 31.93 C HETATM 515 C15 NT B 25 9.623 25.004 2.587 1.00 32.56 C HETATM 516 O3 NT B 25 9.259 25.900 1.863 1.00 36.71 O HETATM 517 N8 NT B 25 10.667 24.212 2.403 1.00 35.36 N HETATM 518 C16 NT B 25 11.582 24.172 1.246 1.00 38.28 C HETATM 519 C17 NT B 25 11.951 25.511 0.737 1.00 39.05 C HETATM 520 C18 NT B 25 12.754 25.408 -0.572 1.00 45.66 C HETATM 521 N9 NT B 25 12.407 26.121 -1.627 1.00 42.63 N HETATM 522 N10 NT B 25 13.773 24.596 -0.566 1.00 43.85 N HETATM 523 O HOH A 27 14.970 33.396 25.422 1.00 22.75 O HETATM 524 O HOH A 28 19.389 21.648 9.802 1.00 4.44 O HETATM 525 O HOH A 33 22.605 19.687 10.890 1.00 16.77 O HETATM 526 O HOH A 34 19.251 32.219 17.615 1.00 15.09 O HETATM 527 O HOH A 35 26.869 19.105 17.119 1.00 4.87 O HETATM 528 O HOH A 39 26.901 24.798 14.221 1.00 27.87 O HETATM 529 O HOH A 44 20.314 24.814 12.002 1.00 14.25 O HETATM 530 O HOH A 46 12.533 32.679 22.834 1.00 15.73 O HETATM 531 O HOH A 48 24.054 35.234 22.593 1.00 14.33 O HETATM 532 O HOH A 52 1.922 19.834 10.158 1.00 22.02 O HETATM 533 O HOH A 53 2.303 19.303 3.109 1.00 12.85 O HETATM 534 O HOH A 54 9.157 14.762 0.572 1.00 37.05 O HETATM 535 O HOH A 59 16.812 30.694 26.343 1.00 24.93 O HETATM 536 O HOH A 61 14.108 29.006 19.986 1.00 5.80 O HETATM 537 O HOH B 29 14.404 30.488 7.552 1.00 17.67 O HETATM 538 O HOH B 30 8.536 12.777 -2.460 1.00 11.44 O HETATM 539 O HOH B 31 7.191 15.535 -6.382 1.00 26.22 O HETATM 540 O HOH B 32 4.026 24.053 16.878 1.00 8.17 O HETATM 541 O HOH B 36 11.237 30.147 10.858 1.00 7.67 O HETATM 542 O HOH B 37 23.056 12.674 -3.910 1.00 16.91 O HETATM 543 O HOH B 38 14.538 18.637 26.769 1.00 27.06 O HETATM 544 O HOH B 40 7.893 25.923 20.158 1.00 16.63 O HETATM 545 O HOH B 41 13.043 23.190 26.947 1.00 10.69 O HETATM 546 O HOH B 42 5.759 22.936 22.294 1.00 21.47 O HETATM 547 O HOH B 43 10.778 28.851 18.740 1.00 6.17 O HETATM 548 O HOH B 45 20.896 27.160 -3.948 1.00 20.23 O HETATM 549 O HOH B 47 13.649 20.024 18.785 1.00 9.75 O HETATM 550 O HOH B 49 8.677 28.332 17.138 1.00 29.29 O HETATM 551 O HOH B 50 4.264 26.656 16.598 1.00 14.57 O HETATM 552 O HOH B 51 16.987 28.554 12.091 1.00 19.55 O HETATM 553 O HOH B 55 24.867 23.487 -2.734 1.00 24.19 O HETATM 554 O HOH B 56 11.356 27.013 22.605 1.00 26.12 O HETATM 555 O HOH B 57 19.836 28.594 8.518 1.00 35.67 O HETATM 556 O HOH B 58 21.185 29.703 -2.034 1.00 26.63 O HETATM 557 O HOH B 60 12.509 31.197 18.772 1.00 28.43 O HETATM 558 O HOH B 62 14.278 29.652 17.412 1.00 40.07 O CONECT 150 163 CONECT 162 174 CONECT 163 150 164 165 166 CONECT 164 163 CONECT 165 163 CONECT 166 163 176 CONECT 167 168 169 179 CONECT 168 167 174 CONECT 169 167 170 171 CONECT 170 169 CONECT 171 169 172 CONECT 172 171 173 174 CONECT 173 172 CONECT 174 162 168 172 CONECT 175 179 180 CONECT 176 166 177 CONECT 177 176 178 180 CONECT 178 177 179 CONECT 179 167 175 178 CONECT 180 175 177 181 CONECT 181 180 182 CONECT 182 181 CONECT 395 408 CONECT 407 419 CONECT 408 395 409 410 411 CONECT 409 408 CONECT 410 408 CONECT 411 408 421 CONECT 412 413 414 424 CONECT 413 412 419 CONECT 414 412 415 416 CONECT 415 414 CONECT 416 414 417 CONECT 417 416 418 419 CONECT 418 417 CONECT 419 407 413 417 CONECT 420 424 425 CONECT 421 411 422 CONECT 422 421 423 425 CONECT 423 422 424 CONECT 424 412 420 423 CONECT 425 420 422 426 CONECT 426 425 427 CONECT 427 426 CONECT 491 536 557 558 CONECT 492 493 494 495 CONECT 493 492 CONECT 494 492 CONECT 495 492 496 CONECT 496 495 497 CONECT 497 496 498 499 CONECT 498 497 CONECT 499 497 500 CONECT 500 499 501 505 CONECT 501 500 502 CONECT 502 501 503 506 CONECT 503 502 504 505 CONECT 504 503 CONECT 505 500 503 CONECT 506 502 507 508 CONECT 507 506 CONECT 508 506 509 CONECT 509 508 510 514 CONECT 510 509 511 CONECT 511 510 512 515 CONECT 512 511 513 514 CONECT 513 512 CONECT 514 509 512 CONECT 515 511 516 517 CONECT 516 515 CONECT 517 515 518 CONECT 518 517 519 CONECT 519 518 520 CONECT 520 519 521 522 CONECT 521 520 CONECT 522 520 CONECT 536 491 CONECT 557 491 CONECT 558 491 MASTER 321 0 4 0 0 0 4 6 556 2 79 2 END