USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 171 hydrogens (0 hets) HEADER DNA 25-JUL-99 1C35 TITLE SOLUTION STRUCTURE OF A QUADRUPLEX FORMING DNA AND ITS TITLE 2 INTERMIDIATE CAVEAT 1C35 SIX RIBOSE CARBONS HAVE INCORRECT CHIRALITY COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'- COMPND 3 D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-3'); COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: THROMBIN BINDING APTAMER INTERMEDIATE WITH COMPND 7 POTASSIUM MINIMIZED POSITIONS SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS APTAMER, THROMBIN BINDING, POTASSIUM, METAL BINDING SITES, KEYWDS 2 QUADRUPLEX, INTERMEDIATE, DNA EXPDTA SOLUTION NMR AUTHOR P.H.BOLTON,V.M.MARATHIAS,K.WANG REVDAT 5 24-FEB-09 1C35 1 VERSN REVDAT 4 16-MAY-00 1C35 1 CAVEAT JRNL REVDAT 3 29-DEC-99 1C35 1 JRNL REVDAT 2 29-SEP-99 1C35 1 HETATM REVDAT 1 18-AUG-99 1C35 0 JRNL AUTH V.M.MARATHIAS,P.H.BOLTON JRNL TITL STRUCTURES OF THE POTASSIUM-SATURATED, 2:1, AND JRNL TITL 2 INTERMEDIATE, 1:1, FORMS OF A QUADRUPLEX DNA. JRNL REF NUCLEIC ACIDS RES. V. 28 1969 2000 JRNL REFN ISSN 0305-1048 JRNL PMID 10756199 JRNL DOI 10.1093/NAR/28.9.1969 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH P.H.BOLTON,V.M.MARATHIAS,K.WANG REMARK 1 TITL DETERMINATION OF THE NUMBER AND LOCATION OF THE REMARK 1 TITL 2 MANGANESE BINDING SITES OF DNA QUADRUPLEXES IN REMARK 1 TITL 3 SOLUTION BY EPR AND NMR IN THE PRESENCE AND REMARK 1 TITL 4 ABSENCE OF THROMBIN REMARK 1 REF J.MOL.BIOL. V. 260 378 1996 REMARK 1 REFN ISSN 0022-2836 REMARK 1 DOI 10.1006/JMBI.1996.0408 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: X-PLOR 3.1 WAS USED TO DETERMINE THE REMARK 3 MINIMUM ENERGY POSITIONS OF THE POTASSIUM IONS. A VAN DER REMARK 3 WALLS RADIUS OF 1.96 A AND A CHARGE OF PLUS ONE WAS USED FOR REMARK 3 EACH POTASSIUM ION. A DISTANCE-DEPENDENT DIELECTRIC FUNCTION REMARK 3 WAS INCLUDED IN THE NON-BONDED TERMS. THE OPTIONS FOR THE REMARK 3 DISTANCE-DEPENDENT DIELECTRIC FUNCTION USED IN THIS PROTOCOL REMARK 3 INVOLVE USING A VAN DER WAALS FUNCTION IN COMBINATION WITH A REMARK 3 ELECTROSTATIC FUNCTION AND A 1/R-DEPENDENT DIELECTRIC REMARK 3 FUNCTION, WHERE R INDICATES THE DISTANCE BETWEEN ATOMS REMARK 3 (COULOMB'S LAW). IN ORDER TO SIMULATE AN AQUEOUS ENVIRONMENT, REMARK 3 THE DIELECTRIC CONSTANT OF THE SYSTEM WAS SET TO 64. THE REMARK 3 SWITCHING FUNCTION FOR THE NON-BONDED INTERACTIONS WAS ACTIVE REMARK 3 BETWEEN 7.5 AND 10.0 A. THE NON-BONDED INTERACTION CUT-OFF WAS REMARK 3 SET TO BE A SMOOTH TRANSITION BETWEEN 0.5 AND 10.0 A. THE DNA/ REMARK 3 POTASSIUM COMPLEXES WERE SUBJECTED TO A 500-STEP MINIMIZATION REMARK 3 ALLOWING ONLY THE POTASSIUM TO MOVE WHILE THE DNA WAS HELD REMARK 3 RIGID. ENERGY MINIMIZATION'S WERE RUN WITH VARIOUS STARTING REMARK 3 POSITIONS FOR THE POTASSIUM IONS IN ORDER TO DETERMINE IF THE REMARK 3 INITIAL POSITION HAD AN EFFECT ON THE MINIMIZED POSITION. REMARK 3 RANDOM STARTING POSITIONS OF THE K+ FROM 5 TO 10 A AWAY FROM REMARK 3 THE DNA WERE USED AND THE FINAL RESULTS WERE FOUND TO BE REMARK 3 INDEPENDENT OF THE INITIAL COORDINATES OF THE POTASSIUM. THE REMARK 3 MINIMIZATIONS WERE CARRIED OUT FIRST WITH ONE POTASSIUM ION REMARK 3 PER QUADRUPLEX AND THEN WITH TWO PER QUADRUPLEX. THE POSITION REMARK 3 OF THE FIRST BINDING SITE DID NOT CHANGE, UPON ADDITION OF THE REMARK 3 SECOND POTASSIUM, FOR EITHER DNA. ADDITIONAL MINIMIZATIONS DID REMARK 3 NOT CHANGE THE POSITIONS OF THE POTASSIUM IONS. REMARK 4 REMARK 4 1C35 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-AUG-99. REMARK 100 THE RCSB ID CODE IS RCSB009398. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : THE STRUCTURE WAS MINIMIZED REMARK 210 IN 500 STEPS OF POWELL'S REMARK 210 CONJUGATE GRADIENT MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE MINIMUM ENERGY X-PLOR DETERMINED POSITION OF REMARK 210 POTASSIUM IN THE TOP AND BOTTOM QUARTETS. 10 MINIMIZATION WERE REMARK 210 CONDUCTED FOR EACH QUARTET. EACH POTASSIUM COORDINATE REMARK 210 REPRESENTS THE THE MINIMUM POSITION OBTAINED FOR EACH REMARK 210 MINIMIZATION. 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 K K A 102 K K A 106 0.02 REMARK 500 K K A 104 K K A 110 0.08 REMARK 500 K K A 102 K K A 107 0.09 REMARK 500 K K A 106 K K A 107 0.10 REMARK 500 K K A 204 K K A 210 0.10 REMARK 500 K K A 202 K K A 206 0.12 REMARK 500 K K A 207 K K A 208 0.14 REMARK 500 K K A 201 K K A 203 0.18 REMARK 500 K K A 107 K K A 109 0.20 REMARK 500 K K A 103 K K A 110 0.21 REMARK 500 K K A 106 K K A 109 0.22 REMARK 500 K K A 102 K K A 109 0.22 REMARK 500 K K A 201 K K A 205 0.22 REMARK 500 K K A 101 K K A 104 0.25 REMARK 500 K K A 107 K K A 108 0.26 REMARK 500 K K A 203 K K A 205 0.27 REMARK 500 K K A 102 K K A 108 0.28 REMARK 500 K K A 103 K K A 104 0.29 REMARK 500 K K A 106 K K A 108 0.30 REMARK 500 K K A 101 K K A 110 0.32 REMARK 500 K K A 108 K K A 109 0.35 REMARK 500 K K A 101 K K A 108 0.36 REMARK 500 K K A 207 K K A 209 0.43 REMARK 500 K K A 206 K K A 210 0.45 REMARK 500 K K A 206 K K A 209 0.47 REMARK 500 K K A 101 K K A 103 0.47 REMARK 500 K K A 202 K K A 209 0.48 REMARK 500 K K A 102 K K A 105 0.48 REMARK 500 K K A 105 K K A 106 0.48 REMARK 500 K K A 202 K K A 210 0.50 REMARK 500 K K A 208 K K A 209 0.51 REMARK 500 K K A 104 K K A 108 0.51 REMARK 500 K K A 105 K K A 107 0.53 REMARK 500 K K A 204 K K A 206 0.54 REMARK 500 K K A 101 K K A 102 0.54 REMARK 500 K K A 105 K K A 108 0.55 REMARK 500 K K A 101 K K A 106 0.55 REMARK 500 K K A 101 K K A 107 0.56 REMARK 500 K K A 101 K K A 109 0.57 REMARK 500 K K A 209 K K A 210 0.57 REMARK 500 K K A 108 K K A 110 0.58 REMARK 500 K K A 202 K K A 204 0.60 REMARK 500 K K A 204 K K A 209 0.63 REMARK 500 K K A 201 K K A 209 0.67 REMARK 500 K K A 104 K K A 105 0.68 REMARK 500 K K A 102 K K A 104 0.69 REMARK 500 K K A 202 K K A 207 0.70 REMARK 500 K K A 105 K K A 109 0.70 REMARK 500 K K A 104 K K A 106 0.70 REMARK 500 K K A 101 K K A 105 0.71 REMARK 500 REMARK 500 THIS ENTRY HAS 94 CLOSE CONTACTS. REMARK 500 REMARK 500 REMARK: NULL 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 DT A 3 C4 DT A 3 C5 -0.065 REMARK 500 DT A 4 C5' DT A 4 C4' 0.046 REMARK 500 DG A 10 C5' DG A 10 C4' 0.043 REMARK 500 DT A 12 C5' DT A 12 C4' 0.048 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 DG A 1 C4' - C3' - C2' ANGL. DEV. = -5.5 DEGREES REMARK 500 DG A 1 O4' - C1' - C2' ANGL. DEV. = -10.1 DEGREES REMARK 500 DG A 1 O4' - C1' - N9 ANGL. DEV. = 6.4 DEGREES REMARK 500 DG A 1 N3 - C2 - N2 ANGL. DEV. = -4.3 DEGREES REMARK 500 DG A 2 C4' - C3' - C2' ANGL. DEV. = -7.1 DEGREES REMARK 500 DG A 2 O4' - C1' - C2' ANGL. DEV. = -6.4 DEGREES REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 15.3 DEGREES REMARK 500 DT A 3 C4' - C3' - C2' ANGL. DEV. = -6.7 DEGREES REMARK 500 DT A 3 O4' - C1' - C2' ANGL. DEV. = -9.1 DEGREES REMARK 500 DT A 3 O4' - C1' - N1 ANGL. DEV. = 10.1 DEGREES REMARK 500 DG A 2 C3' - O3' - P ANGL. DEV. = 8.1 DEGREES REMARK 500 DT A 4 C4' - C3' - C2' ANGL. DEV. = -6.8 DEGREES REMARK 500 DT A 4 O4' - C1' - C2' ANGL. DEV. = -7.7 DEGREES REMARK 500 DT A 4 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES REMARK 500 DG A 5 C4' - C3' - C2' ANGL. DEV. = -7.0 DEGREES REMARK 500 DG A 5 O4' - C1' - C2' ANGL. DEV. = -6.8 DEGREES REMARK 500 DG A 5 O4' - C1' - N9 ANGL. DEV. = 6.6 DEGREES REMARK 500 DG A 6 O4' - C1' - C2' ANGL. DEV. = -7.1 DEGREES REMARK 500 DG A 6 O4' - C1' - N9 ANGL. DEV. = 6.6 DEGREES REMARK 500 DT A 7 C4' - C3' - C2' ANGL. DEV. = -6.5 DEGREES REMARK 500 DT A 7 O4' - C1' - C2' ANGL. DEV. = -6.8 DEGREES REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 9.0 DEGREES REMARK 500 DG A 8 C1' - O4' - C4' ANGL. DEV. = 4.2 DEGREES REMARK 500 DG A 8 C3' - C2' - C1' ANGL. DEV. = 11.6 DEGREES REMARK 500 DG A 8 O4' - C1' - C2' ANGL. DEV. = -10.2 DEGREES REMARK 500 DG A 8 O4' - C1' - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DT A 7 C3' - O3' - P ANGL. DEV. = 8.6 DEGREES REMARK 500 DT A 9 C1' - O4' - C4' ANGL. DEV. = 5.8 DEGREES REMARK 500 DT A 9 C4' - C3' - C2' ANGL. DEV. = -5.4 DEGREES REMARK 500 DT A 9 O4' - C1' - C2' ANGL. DEV. = -8.7 DEGREES REMARK 500 DT A 9 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES REMARK 500 DT A 9 C4 - C5 - C6 ANGL. DEV. = 5.1 DEGREES REMARK 500 DT A 9 N3 - C2 - O2 ANGL. DEV. = -6.3 DEGREES REMARK 500 DT A 9 C6 - C5 - C7 ANGL. DEV. = -5.2 DEGREES REMARK 500 DG A 10 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES REMARK 500 DG A 10 C4' - C3' - C2' ANGL. DEV. = -7.5 DEGREES REMARK 500 DG A 10 O4' - C1' - C2' ANGL. DEV. = -10.3 DEGREES REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 6.1 DEGREES REMARK 500 DT A 9 C3' - O3' - P ANGL. DEV. = 12.7 DEGREES REMARK 500 DG A 11 O4' - C1' - C2' ANGL. DEV. = -6.8 DEGREES REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 8.7 DEGREES REMARK 500 DT A 12 C4 - C5 - C6 ANGL. DEV. = 4.3 DEGREES REMARK 500 DT A 13 O4' - C1' - C2' ANGL. DEV. = -10.7 DEGREES REMARK 500 DT A 13 O4' - C1' - N1 ANGL. DEV. = 7.0 DEGREES REMARK 500 DG A 14 C4' - C3' - C2' ANGL. DEV. = -6.9 DEGREES REMARK 500 DG A 14 O4' - C1' - C2' ANGL. DEV. = -8.5 DEGREES REMARK 500 DG A 14 O4' - C1' - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 DG A 15 C4' - C3' - C2' ANGL. DEV. = -7.3 DEGREES REMARK 500 DG A 15 N9 - C1' - C2' ANGL. DEV. = 12.7 DEGREES REMARK 500 DG A 15 O4' - C1' - N9 ANGL. DEV. = 9.4 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 52 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 K A 101 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 109.4 REMARK 620 3 DT A 4 O4 85.6 54.4 REMARK 620 4 DG A 5 O6 65.0 73.0 105.4 REMARK 620 5 DG A 11 N2 102.1 106.5 160.8 63.5 REMARK 620 6 DT A 13 O4 174.7 70.2 98.2 110.1 73.1 REMARK 620 7 DT A 13 N3 125.7 95.4 70.7 167.1 116.3 59.4 REMARK 620 8 DG A 11 O6 63.8 161.0 106.7 115.7 92.5 118.3 77.1 REMARK 620 9 DG A 11 N1 79.9 155.1 150.5 91.4 48.6 98.4 97.5 43.9 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 102 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 122.0 REMARK 620 3 DT A 4 O4 105.3 58.3 REMARK 620 4 DG A 5 O6 72.6 73.1 120.9 REMARK 620 5 DG A 5 N1 57.5 70.3 99.3 28.4 REMARK 620 6 DG A 11 N2 96.5 95.2 151.9 49.7 77.6 REMARK 620 7 DT A 13 O4 156.2 65.9 97.8 90.6 113.3 59.7 REMARK 620 8 DT A 13 N3 137.8 94.8 75.2 144.3 164.4 100.2 54.3 REMARK 620 9 DG A 11 O6 67.0 170.9 120.2 112.8 118.3 84.4 106.4 76.4 REMARK 620 10 DG A 11 N1 80.2 134.9 160.3 78.9 99.5 40.5 80.0 REMARK 620 87.9 43.9 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 103 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 97.2 REMARK 620 3 DT A 4 O4 72.8 52.5 REMARK 620 4 DG A 5 O6 52.3 70.3 91.0 REMARK 620 5 DG A 11 N2 95.7 111.8 157.2 66.8 REMARK 620 6 DT A 13 O4 172.5 75.8 104.2 121.7 84.7 REMARK 620 7 DT A 13 N3 115.2 100.4 70.7 161.1 131.9 69.3 REMARK 620 8 DG A 11 O6 57.7 147.4 97.3 102.4 92.5 129.8 76.3 REMARK 620 9 DG A 11 N1 70.0 155.6 135.1 85.7 51.7 115.5 103.8 40.8 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 104 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 105.3 REMARK 620 3 DT A 4 O4 80.3 56.4 REMARK 620 4 DG A 5 O6 57.7 74.5 102.0 REMARK 620 5 DG A 11 N2 96.2 109.1 162.6 62.5 REMARK 620 6 DT A 13 O4 171.4 76.4 107.2 115.6 75.4 REMARK 620 7 DT A 13 N3 121.6 102.5 74.2 176.1 121.2 65.5 REMARK 620 8 DG A 11 O6 59.7 158.0 103.1 105.6 89.5 121.0 76.2 REMARK 620 9 DG A 11 N1 73.0 155.3 143.4 84.6 48.0 101.8 98.9 41.5 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 105 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 115.6 REMARK 620 3 DT A 4 O4 96.8 68.1 REMARK 620 4 DG A 5 O6 59.3 75.6 120.6 REMARK 620 5 DG A 11 N2 85.1 95.4 162.5 46.2 REMARK 620 6 DT A 13 O4 141.3 75.4 121.0 91.3 56.4 REMARK 620 7 DT A 13 N3 130.9 112.2 90.6 147.6 101.4 62.4 REMARK 620 8 DG A 11 O6 59.1 171.4 118.1 95.9 77.8 104.4 74.6 REMARK 620 9 DG A 11 N1 68.2 133.2 157.3 67.5 38.0 77.7 87.4 39.8 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 106 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 122.7 REMARK 620 3 DT A 4 O4 105.8 58.6 REMARK 620 4 DG A 5 O6 72.9 73.4 121.7 REMARK 620 5 DG A 5 N1 57.8 70.6 99.9 28.7 REMARK 620 6 DG A 11 N2 96.5 95.2 152.0 49.5 77.8 REMARK 620 7 DT A 13 O4 156.0 65.9 97.6 90.5 113.5 59.5 REMARK 620 8 DT A 13 N3 137.5 94.6 75.0 143.9 164.6 99.8 54.0 REMARK 620 9 DG A 11 O6 66.9 170.4 119.9 112.7 118.4 84.1 105.9 76.1 REMARK 620 10 DG A 11 N1 80.2 134.8 159.6 78.7 99.7 40.4 79.6 REMARK 620 87.4 43.7 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 107 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 120.0 REMARK 620 3 DT A 4 O4 105.7 56.3 REMARK 620 4 DG A 5 O6 72.9 70.3 116.9 REMARK 620 5 DG A 5 N1 56.8 68.8 97.3 27.9 REMARK 620 6 DG A 11 N2 97.0 93.4 148.4 49.7 77.0 REMARK 620 7 DT A 13 O4 156.2 64.1 95.7 88.4 110.9 59.3 REMARK 620 8 DT A 13 N3 141.4 93.2 75.3 142.4 161.4 100.3 54.2 REMARK 620 9 DG A 2 N1 36.7 123.9 80.3 107.8 85.5 129.2 163.5 109.4 REMARK 620 10 DG A 11 O6 68.9 171.0 122.9 115.0 119.4 85.5 108.1 REMARK 620 78.3 62.5 REMARK 620 11 DG A 11 N1 82.0 133.0 163.2 79.5 99.4 40.3 80.4 REMARK 620 89.4 98.9 45.2 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 10 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 108 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 112.0 REMARK 620 3 DT A 4 O4 95.2 54.2 REMARK 620 4 DG A 5 O6 68.0 68.4 107.9 REMARK 620 5 DG A 11 N2 98.1 96.4 150.5 54.6 REMARK 620 6 DT A 13 O4 160.5 65.4 97.7 94.0 63.9 REMARK 620 7 DT A 13 N3 139.5 95.0 76.1 152.4 108.6 58.5 REMARK 620 8 DG A 11 O6 68.3 173.8 119.7 116.6 89.7 116.6 81.7 REMARK 620 9 DG A 11 N1 81.9 139.3 166.1 83.7 43.0 88.7 97.2 46.7 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 109 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 123.3 REMARK 620 3 DT A 4 O4 106.0 54.3 REMARK 620 4 DG A 5 O6 79.6 70.3 117.2 REMARK 620 5 DG A 5 N1 60.2 70.8 99.1 29.6 REMARK 620 6 DG A 11 N2 103.1 94.8 146.0 52.0 80.4 REMARK 620 7 DT A 13 O4 163.8 62.2 89.5 89.1 113.4 60.7 REMARK 620 8 DT A 13 N3 138.9 88.2 69.2 140.2 158.8 99.3 51.1 REMARK 620 9 DG A 2 N1 36.2 123.1 79.6 113.6 88.2 134.1 157.2 106.1 REMARK 620 10 DG A 11 O6 70.8 164.4 118.3 122.2 124.8 87.7 106.4 REMARK 620 76.2 63.1 REMARK 620 11 DG A 11 N1 87.0 134.6 155.4 85.2 105.4 41.9 80.4 REMARK 620 87.3 101.5 45.8 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 10 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 110 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DT A 4 N3 103.1 REMARK 620 3 DT A 4 O4 78.1 55.7 REMARK 620 4 DG A 5 O6 55.9 73.8 99.2 REMARK 620 5 DG A 11 N2 95.6 110.1 161.5 63.4 REMARK 620 6 DT A 13 O4 172.6 77.2 107.7 117.8 77.4 REMARK 620 7 DT A 13 N3 119.8 102.9 73.7 172.8 123.8 67.0 REMARK 620 8 DG A 11 O6 58.9 155.2 101.3 104.1 89.8 123.0 76.1 REMARK 620 9 DG A 11 N1 71.8 155.7 140.8 84.3 48.7 104.7 100.0 41.1 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 201 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 N1 REMARK 620 2 DG A 6 O6 80.6 REMARK 620 3 DG A 11 O6 62.0 95.5 REMARK 620 4 DG A 14 O6 42.5 118.1 43.8 REMARK 620 5 DG A 1 O6 59.3 74.3 121.2 90.0 REMARK 620 6 DG A 10 O6 116.9 68.3 68.0 111.2 142.3 REMARK 620 7 DG A 10 N1 135.3 109.9 73.6 100.3 164.7 42.9 REMARK 620 8 DG A 15 O6 104.8 161.3 72.3 62.8 124.0 93.6 53.7 REMARK 620 9 DG A 15 N1 77.6 140.6 102.5 61.2 66.4 151.1 108.7 57.7 REMARK 620 10 DG A 2 O6 37.5 49.2 57.4 68.9 75.3 83.6 119.0 REMARK 620 126.7 115.1 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 202 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 46.6 REMARK 620 3 DG A 2 N1 78.2 93.3 REMARK 620 4 DG A 11 O6 130.3 97.3 70.4 REMARK 620 5 DG A 14 O6 127.8 132.5 50.5 46.6 REMARK 620 6 DG A 1 O6 36.3 82.1 79.9 150.2 113.7 REMARK 620 7 DG A 10 O6 108.2 62.9 121.9 62.4 107.0 138.1 REMARK 620 8 DG A 15 O6 158.8 134.7 119.8 69.7 69.3 130.4 73.1 REMARK 620 9 DG A 15 N1 112.9 155.7 94.2 107.0 68.2 76.6 129.8 58.2 REMARK 620 10 DG A 2 O6 68.4 53.7 45.2 62.1 79.6 95.4 82.4 REMARK 620 131.8 139.3 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 203 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 6 O6 REMARK 620 2 DG A 11 O6 91.1 REMARK 620 3 DG A 14 O6 113.0 42.7 REMARK 620 4 DG A 1 O6 71.3 115.8 87.8 REMARK 620 5 DG A 10 O6 66.1 65.9 108.3 137.4 REMARK 620 6 DG A 10 N1 108.3 72.8 100.2 171.3 43.2 REMARK 620 7 DG A 15 O6 157.0 69.4 60.9 127.7 93.9 55.2 REMARK 620 8 DG A 15 N1 138.7 101.6 60.8 67.7 154.5 113.1 60.6 REMARK 620 9 DG A 2 O6 46.9 54.7 66.2 71.0 79.8 115.4 121.3 112.0 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 204 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 54.8 REMARK 620 3 DG A 2 N1 81.4 101.5 REMARK 620 4 DG A 11 O6 137.7 105.2 65.6 REMARK 620 5 DG A 14 O6 123.8 135.9 44.8 41.7 REMARK 620 6 DG A 1 O6 48.4 102.9 74.1 134.4 94.1 REMARK 620 7 DG A 10 O6 126.0 72.6 123.7 62.8 101.2 162.0 REMARK 620 8 DG A 15 O6 154.8 145.8 101.2 62.3 56.8 107.8 73.5 REMARK 620 9 DG A 15 N1 109.9 163.1 81.2 91.1 56.5 61.5 120.0 47.0 REMARK 620 10 DG A 2 O6 76.8 62.6 44.5 61.2 74.0 103.3 90.3 REMARK 620 122.5 124.7 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 205 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 6 O6 REMARK 620 2 DG A 2 N1 78.9 REMARK 620 3 DG A 11 O6 94.6 63.7 REMARK 620 4 DG A 14 O6 118.1 43.7 46.2 REMARK 620 5 DG A 1 O6 69.3 59.9 123.2 92.8 REMARK 620 6 DG A 10 O6 65.4 117.2 69.5 115.4 133.9 REMARK 620 7 DG A 10 N1 107.0 140.2 76.6 106.0 159.6 43.3 REMARK 620 8 DG A 15 O6 161.9 112.1 78.7 69.1 128.4 96.5 55.2 REMARK 620 9 DG A 15 N1 136.3 79.7 109.1 64.9 67.0 157.2 113.8 61.6 REMARK 620 10 DG A 2 O6 47.7 37.7 58.1 70.5 73.4 82.4 119.9 REMARK 620 134.4 117.0 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 206 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 48.2 REMARK 620 3 DG A 2 N1 80.9 95.8 REMARK 620 4 DG A 11 O6 132.3 97.2 70.0 REMARK 620 5 DG A 14 O6 130.4 133.2 50.5 45.7 REMARK 620 6 DG A 1 O6 38.8 85.9 83.0 153.0 115.0 REMARK 620 7 DG A 10 O6 109.6 62.7 121.5 61.1 104.3 140.4 REMARK 620 8 DG A 15 O6 159.1 132.3 117.5 67.1 67.1 128.7 70.7 REMARK 620 9 DG A 15 N1 115.7 158.6 94.6 103.9 66.9 76.8 125.6 56.3 REMARK 620 10 DG A 2 O6 70.7 55.0 46.1 61.8 79.6 100.0 82.1 REMARK 620 128.8 140.1 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 207 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 42.9 REMARK 620 3 DG A 2 N1 69.6 78.6 REMARK 620 4 DG A 11 O6 110.9 82.2 59.4 REMARK 620 5 DG A 14 O6 113.8 110.8 44.1 40.8 REMARK 620 6 DG A 1 O6 27.6 70.1 64.3 120.8 103.4 REMARK 620 7 DG A 10 O6 99.6 56.9 103.1 55.7 96.0 127.0 REMARK 620 8 DG A 10 N1 132.5 91.2 121.2 61.9 90.5 159.7 35.0 REMARK 620 9 DG A 15 O6 167.2 124.9 106.9 58.5 64.0 162.3 68.8 38.0 REMARK 620 10 DG A 15 N1 120.7 162.3 89.2 102.7 66.5 93.2 139.6 REMARK 620 106.1 70.8 REMARK 620 11 DG A 2 O6 59.7 45.1 37.3 51.3 66.6 73.2 70.5 REMARK 620 99.7 109.8 125.9 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 10 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 208 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 42.7 REMARK 620 3 DG A 2 N1 69.3 77.1 REMARK 620 4 DG A 14 O6 112.6 107.6 43.2 REMARK 620 5 DG A 1 O6 26.6 68.5 62.4 101.9 REMARK 620 6 DG A 15 O6 161.2 119.7 103.2 61.7 162.8 REMARK 620 7 DG A 15 N1 124.5 163.7 88.7 65.1 98.0 71.0 REMARK 620 8 DG A 2 O6 59.0 44.0 36.4 64.7 70.2 104.5 124.0 REMARK 620 N 1 2 3 4 5 6 7 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 209 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 48.1 REMARK 620 3 DG A 2 N1 75.2 86.9 REMARK 620 4 DG A 11 O6 120.9 89.5 61.3 REMARK 620 5 DG A 14 O6 119.3 119.1 44.4 40.8 REMARK 620 6 DG A 1 O6 38.0 86.0 69.1 130.4 101.6 REMARK 620 7 DG A 10 O6 110.3 62.6 110.2 57.8 97.4 148.3 REMARK 620 8 DG A 15 O6 178.2 133.7 104.3 60.0 60.1 140.2 71.5 REMARK 620 9 DG A 15 N1 119.6 167.3 86.4 96.6 61.6 81.6 130.0 58.6 REMARK 620 10 DG A 2 O6 66.4 50.8 40.1 54.5 69.3 86.4 76.9 REMARK 620 114.4 125.4 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 210 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N1 REMARK 620 2 DG A 6 O6 53.1 REMARK 620 3 DG A 2 N1 80.6 99.9 REMARK 620 4 DG A 11 O6 136.6 104.3 66.5 REMARK 620 5 DG A 14 O6 124.2 135.4 45.7 42.6 REMARK 620 6 DG A 1 O6 46.2 98.9 74.9 137.6 97.1 REMARK 620 7 DG A 10 O6 122.9 71.1 124.1 63.2 102.7 159.2 REMARK 620 8 DG A 15 O6 156.2 145.0 104.0 63.8 58.7 111.7 74.3 REMARK 620 9 DG A 15 N1 110.2 161.5 83.0 93.7 58.1 64.0 122.3 48.7 REMARK 620 10 DG A 2 O6 75.1 61.0 44.7 61.7 75.1 101.9 89.3 REMARK 620 124.7 126.9 REMARK 620 N 1 2 3 4 5 6 7 8 REMARK 620 9 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 101 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 102 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 103 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 104 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 105 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 106 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 107 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 108 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 109 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 110 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 201 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 202 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 203 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 204 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 205 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 206 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 207 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 208 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 209 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 210 DBREF 1C35 A 1 15 PDB 1C35 1C35 1 15 SEQRES 1 A 15 DG DG DT DT DG DG DT DG DT DG DG DT DT SEQRES 2 A 15 DG DG HET K A 101 1 HET K A 102 1 HET K A 103 1 HET K A 104 1 HET K A 105 1 HET K A 106 1 HET K A 107 1 HET K A 108 1 HET K A 109 1 HET K A 110 1 HET K A 201 1 HET K A 202 1 HET K A 203 1 HET K A 204 1 HET K A 205 1 HET K A 206 1 HET K A 207 1 HET K A 208 1 HET K A 209 1 HET K A 210 1 HETNAM K POTASSIUM ION FORMUL 2 K 20(K 1+) LINK K K A 101 O6 DG A 2 1555 1555 2.69 LINK K K A 101 N3 DT A 4 1555 1555 2.64 LINK K K A 101 O4 DT A 4 1555 1555 2.26 LINK K K A 101 O6 DG A 5 1555 1555 1.64 LINK K K A 101 N2 DG A 11 1555 1555 2.98 LINK K K A 101 O4 DT A 13 1555 1555 1.92 LINK K K A 101 N3 DT A 13 1555 1555 2.50 LINK K K A 101 O6 DG A 11 1555 1555 3.20 LINK K K A 101 N1 DG A 11 1555 1555 2.21 LINK K K A 102 O6 DG A 2 1555 1555 2.38 LINK K K A 102 N3 DT A 4 1555 1555 2.60 LINK K K A 102 O4 DT A 4 1555 1555 1.85 LINK K K A 102 O6 DG A 5 1555 1555 1.74 LINK K K A 102 N1 DG A 5 1555 1555 3.62 LINK K K A 102 N2 DG A 11 1555 1555 3.46 LINK K K A 102 O4 DT A 13 1555 1555 2.33 LINK K K A 102 N3 DT A 13 1555 1555 2.57 LINK K K A 102 O6 DG A 11 1555 1555 3.19 LINK K K A 102 N1 DG A 11 1555 1555 2.53 LINK K K A 103 O6 DG A 2 1555 1555 3.15 LINK K K A 103 N3 DT A 4 1555 1555 2.64 LINK K K A 103 O4 DT A 4 1555 1555 2.47 LINK K K A 103 O6 DG A 5 1555 1555 1.87 LINK K K A 103 N2 DG A 11 1555 1555 2.80 LINK K K A 103 O4 DT A 13 1555 1555 1.47 LINK K K A 103 N3 DT A 13 1555 1555 2.30 LINK K K A 103 O6 DG A 11 1555 1555 3.36 LINK K K A 103 N1 DG A 11 1555 1555 2.20 LINK K K A 104 O6 DG A 2 1555 1555 2.94 LINK K K A 104 N3 DT A 4 1555 1555 2.53 LINK K K A 104 O4 DT A 4 1555 1555 2.23 LINK K K A 104 O6 DG A 5 1555 1555 1.77 LINK K K A 104 N2 DG A 11 1555 1555 2.99 LINK K K A 104 O4 DT A 13 1555 1555 1.69 LINK K K A 104 N3 DT A 13 1555 1555 2.34 LINK K K A 104 O6 DG A 11 1555 1555 3.34 LINK K K A 104 N1 DG A 11 1555 1555 2.32 LINK K K A 105 O6 DG A 2 1555 1555 2.82 LINK K K A 105 N3 DT A 4 1555 1555 2.32 LINK K K A 105 O4 DT A 4 1555 1555 1.56 LINK K K A 105 O6 DG A 5 1555 1555 2.02 LINK K K A 105 N2 DG A 11 1555 1555 3.65 LINK K K A 105 O4 DT A 13 1555 1555 2.07 LINK K K A 105 N3 DT A 13 1555 1555 2.26 LINK K K A 105 O6 DG A 11 1555 1555 3.46 LINK K K A 105 N1 DG A 11 1555 1555 2.83 LINK K K A 106 O6 DG A 2 1555 1555 2.37 LINK K K A 106 N3 DT A 4 1555 1555 2.59 LINK K K A 106 O4 DT A 4 1555 1555 1.84 LINK K K A 106 O6 DG A 5 1555 1555 1.73 LINK K K A 106 N1 DG A 5 1555 1555 3.60 LINK K K A 106 N2 DG A 11 1555 1555 3.46 LINK K K A 106 O4 DT A 13 1555 1555 2.34 LINK K K A 106 N3 DT A 13 1555 1555 2.59 LINK K K A 106 O6 DG A 11 1555 1555 3.20 LINK K K A 106 N1 DG A 11 1555 1555 2.54 LINK K K A 107 O6 DG A 2 1555 1555 2.34 LINK K K A 107 N3 DT A 4 1555 1555 2.68 LINK K K A 107 O4 DT A 4 1555 1555 1.88 LINK K K A 107 O6 DG A 5 1555 1555 1.78 LINK K K A 107 N1 DG A 5 1555 1555 3.66 LINK K K A 107 N2 DG A 11 1555 1555 3.47 LINK K K A 107 O4 DT A 13 1555 1555 2.37 LINK K K A 107 N3 DT A 13 1555 1555 2.55 LINK K K A 107 N1 DG A 2 1555 1555 3.68 LINK K K A 107 O6 DG A 11 1555 1555 3.10 LINK K K A 107 N1 DG A 11 1555 1555 2.48 LINK K K A 108 O6 DG A 2 1555 1555 2.52 LINK K K A 108 N3 DT A 4 1555 1555 2.74 LINK K K A 108 O4 DT A 4 1555 1555 2.04 LINK K K A 108 O6 DG A 5 1555 1555 1.82 LINK K K A 108 N2 DG A 11 1555 1555 3.29 LINK K K A 108 O4 DT A 13 1555 1555 2.17 LINK K K A 108 N3 DT A 13 1555 1555 2.41 LINK K K A 108 O6 DG A 11 1555 1555 3.04 LINK K K A 108 N1 DG A 11 1555 1555 2.31 LINK K K A 109 O6 DG A 2 1555 1555 2.20 LINK K K A 109 N3 DT A 4 1555 1555 2.74 LINK K K A 109 O4 DT A 4 1555 1555 2.02 LINK K K A 109 O6 DG A 5 1555 1555 1.63 LINK K K A 109 N1 DG A 5 1555 1555 3.51 LINK K K A 109 N2 DG A 11 1555 1555 3.36 LINK K K A 109 O4 DT A 13 1555 1555 2.46 LINK K K A 109 N3 DT A 13 1555 1555 2.73 LINK K K A 109 N1 DG A 2 1555 1555 3.65 LINK K K A 109 O6 DG A 11 1555 1555 3.08 LINK K K A 109 N1 DG A 11 1555 1555 2.39 LINK K K A 110 O6 DG A 2 1555 1555 3.01 LINK K K A 110 N3 DT A 4 1555 1555 2.54 LINK K K A 110 O4 DT A 4 1555 1555 2.28 LINK K K A 110 O6 DG A 5 1555 1555 1.80 LINK K K A 110 N2 DG A 11 1555 1555 2.95 LINK K K A 110 O4 DT A 13 1555 1555 1.61 LINK K K A 110 N3 DT A 13 1555 1555 2.32 LINK K K A 110 O6 DG A 11 1555 1555 3.36 LINK K K A 110 N1 DG A 11 1555 1555 2.30 LINK K K A 201 N1 DG A 2 1555 1555 3.67 LINK K K A 201 O6 DG A 6 1555 1555 3.13 LINK K K A 201 O6 DG A 11 1555 1555 3.19 LINK K K A 201 O6 DG A 14 1555 1555 3.36 LINK K K A 201 O6 DG A 1 1555 1555 2.15 LINK K K A 201 O6 DG A 10 1555 1555 2.87 LINK K K A 201 N1 DG A 10 1555 1555 3.11 LINK K K A 201 O6 DG A 15 1555 1555 1.68 LINK K K A 201 N1 DG A 15 1555 1555 2.62 LINK K K A 201 O6 DG A 2 1555 1555 3.36 LINK K K A 202 N1 DG A 1 1555 1555 3.39 LINK K K A 202 O6 DG A 6 1555 1555 3.07 LINK K K A 202 N1 DG A 2 1555 1555 3.00 LINK K K A 202 O6 DG A 11 1555 1555 3.16 LINK K K A 202 O6 DG A 14 1555 1555 3.01 LINK K K A 202 O6 DG A 1 1555 1555 1.66 LINK K K A 202 O6 DG A 10 1555 1555 3.38 LINK K K A 202 O6 DG A 15 1555 1555 2.06 LINK K K A 202 N1 DG A 15 1555 1555 2.47 LINK K K A 202 O6 DG A 2 1555 1555 2.92 LINK K K A 203 O6 DG A 6 1555 1555 3.25 LINK K K A 203 O6 DG A 11 1555 1555 3.30 LINK K K A 203 O6 DG A 14 1555 1555 3.42 LINK K K A 203 O6 DG A 1 1555 1555 2.18 LINK K K A 203 O6 DG A 10 1555 1555 2.92 LINK K K A 203 N1 DG A 10 1555 1555 3.05 LINK K K A 203 O6 DG A 15 1555 1555 1.58 LINK K K A 203 N1 DG A 15 1555 1555 2.53 LINK K K A 203 O6 DG A 2 1555 1555 3.54 LINK K K A 204 N1 DG A 1 1555 1555 3.01 LINK K K A 204 O6 DG A 6 1555 1555 2.49 LINK K K A 204 N1 DG A 2 1555 1555 3.19 LINK K K A 204 O6 DG A 11 1555 1555 3.36 LINK K K A 204 O6 DG A 14 1555 1555 3.50 LINK K K A 204 O6 DG A 1 1555 1555 1.66 LINK K K A 204 O6 DG A 10 1555 1555 3.15 LINK K K A 204 O6 DG A 15 1555 1555 2.48 LINK K K A 204 N1 DG A 15 1555 1555 2.99 LINK K K A 204 O6 DG A 2 1555 1555 2.72 LINK K K A 205 O6 DG A 6 1555 1555 3.31 LINK K K A 205 N1 DG A 2 1555 1555 3.62 LINK K K A 205 O6 DG A 11 1555 1555 3.05 LINK K K A 205 O6 DG A 14 1555 1555 3.18 LINK K K A 205 O6 DG A 1 1555 1555 2.25 LINK K K A 205 O6 DG A 10 1555 1555 2.90 LINK K K A 205 N1 DG A 10 1555 1555 3.04 LINK K K A 205 O6 DG A 15 1555 1555 1.49 LINK K K A 205 N1 DG A 15 1555 1555 2.52 LINK K K A 205 O6 DG A 2 1555 1555 3.40 LINK K K A 206 N1 DG A 1 1555 1555 3.27 LINK K K A 206 O6 DG A 6 1555 1555 3.00 LINK K K A 206 N1 DG A 2 1555 1555 2.95 LINK K K A 206 O6 DG A 11 1555 1555 3.23 LINK K K A 206 O6 DG A 14 1555 1555 3.06 LINK K K A 206 O6 DG A 1 1555 1555 1.56 LINK K K A 206 O6 DG A 10 1555 1555 3.44 LINK K K A 206 O6 DG A 15 1555 1555 2.18 LINK K K A 206 N1 DG A 15 1555 1555 2.51 LINK K K A 206 O6 DG A 2 1555 1555 2.87 LINK K K A 207 N1 DG A 1 1555 1555 3.57 LINK K K A 207 O6 DG A 6 1555 1555 3.46 LINK K K A 207 N1 DG A 2 1555 1555 3.51 LINK K K A 207 O6 DG A 11 1555 1555 3.65 LINK K K A 207 O6 DG A 14 1555 1555 3.30 LINK K K A 207 O6 DG A 1 1555 1555 1.60 LINK K K A 207 O6 DG A 10 1555 1555 3.62 LINK K K A 207 N1 DG A 10 1555 1555 3.68 LINK K K A 207 O6 DG A 15 1555 1555 1.83 LINK K K A 207 N1 DG A 15 1555 1555 2.02 LINK K K A 207 O6 DG A 2 1555 1555 3.61 LINK K K A 208 N1 DG A 1 1555 1555 3.54 LINK K K A 208 O6 DG A 6 1555 1555 3.52 LINK K K A 208 N1 DG A 2 1555 1555 3.57 LINK K K A 208 O6 DG A 14 1555 1555 3.38 LINK K K A 208 O6 DG A 1 1555 1555 1.53 LINK K K A 208 O6 DG A 15 1555 1555 1.89 LINK K K A 208 N1 DG A 15 1555 1555 1.95 LINK K K A 208 O6 DG A 2 1555 1555 3.71 LINK K K A 209 N1 DG A 1 1555 1555 3.25 LINK K K A 209 O6 DG A 6 1555 1555 3.04 LINK K K A 209 N1 DG A 2 1555 1555 3.37 LINK K K A 209 O6 DG A 11 1555 1555 3.58 LINK K K A 209 O6 DG A 14 1555 1555 3.41 LINK K K A 209 O6 DG A 1 1555 1555 1.48 LINK K K A 209 O6 DG A 10 1555 1555 3.43 LINK K K A 209 O6 DG A 15 1555 1555 2.12 LINK K K A 209 N1 DG A 15 1555 1555 2.42 LINK K K A 209 O6 DG A 2 1555 1555 3.26 LINK K K A 210 N1 DG A 1 1555 1555 3.08 LINK K K A 210 O6 DG A 6 1555 1555 2.59 LINK K K A 210 N1 DG A 2 1555 1555 3.16 LINK K K A 210 O6 DG A 11 1555 1555 3.31 LINK K K A 210 O6 DG A 14 1555 1555 3.42 LINK K K A 210 O6 DG A 1 1555 1555 1.66 LINK K K A 210 O6 DG A 10 1555 1555 3.16 LINK K K A 210 O6 DG A 15 1555 1555 2.40 LINK K K A 210 N1 DG A 15 1555 1555 2.91 LINK K K A 210 O6 DG A 2 1555 1555 2.75 SITE *** AC1 5 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC1 5 DT A 13 SITE *** AC2 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC2 6 DT A 13 K A 103 SITE *** AC3 10 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC3 10 DT A 13 K A 102 K A 105 K A 106 SITE *** AC3 10 K A 107 K A 109 SITE *** AC4 5 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC4 5 DT A 13 SITE *** AC5 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC5 6 DT A 13 K A 103 SITE *** AC6 6 DG A 2 DT A 4 DG A 5 DG A 11 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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 NoAdj-H: A 4 DT H3 : A 4 DT N3 : A 110 K K :(H bumps) USER MOD NoAdj-H: A 11 DG H1 : A 11 DG N1 : A 108 K K :(H bumps) USER MOD NoAdj-H: A 13 DT H3 : A 13 DT N3 : A 108 K K :(H bumps) USER MOD NoAdj-H: A 15 DG H1 : A 15 DG N1 : A 210 K K :(H bumps) USER MOD Single : A 1 DG O5' : rot -134:sc= 0.745 USER MOD Single : A 3 DT C7 :methyl -30:sc= 0 (180deg=-0.00926) USER MOD Single : A 4 DT C7 :methyl -30:sc= -0.533 (180deg=-2.54) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 9 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 12 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD 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-2.772 1.00 0.19 H new ATOM 0 H2'' DG A 6 7.498 -0.140 -1.386 1.00 0.19 H new ATOM 0 H1' DG A 6 7.209 -2.666 -1.343 1.00 0.17 H new ATOM 0 H8 DG A 6 6.617 -2.225 -5.060 1.00 0.20 H new ATOM 0 H1 DG A 6 12.702 -3.011 -3.161 1.00 0.13 H new ATOM 0 H21 DG A 6 11.400 -2.650 0.046 1.00 0.16 H new ATOM 0 H22 DG A 6 12.834 -2.872 -0.962 1.00 0.16 H new ATOM 194 P DT A 7 5.273 -0.373 1.738 1.00 0.18 P ATOM 195 OP1 DT A 7 4.351 -1.438 2.190 1.00 0.32 O ATOM 196 OP2 DT A 7 4.790 1.003 1.572 1.00 0.27 O ATOM 197 O5' DT A 7 6.536 -0.301 2.737 1.00 0.17 O ATOM 198 C5' DT A 7 7.252 -1.483 3.161 1.00 0.18 C ATOM 199 C4' DT A 7 8.721 -1.528 2.672 1.00 0.14 C ATOM 200 O4' DT A 7 9.328 -2.785 3.062 1.00 0.17 O ATOM 201 C3' DT A 7 8.870 -1.442 1.118 1.00 0.15 C ATOM 202 O3' DT A 7 10.212 -1.098 0.712 1.00 0.16 O ATOM 203 C2' DT A 7 8.749 -2.967 0.867 1.00 0.19 C ATOM 204 C1' DT A 7 9.728 -3.557 1.896 1.00 0.19 C ATOM 205 N1 DT A 7 9.685 -5.051 2.014 1.00 0.24 N ATOM 206 C2 DT A 7 10.505 -5.770 1.176 1.00 0.13 C ATOM 207 O2 DT A 7 11.214 -5.243 0.350 1.00 0.19 O ATOM 208 N3 DT A 7 10.489 -7.120 1.294 1.00 0.17 N ATOM 209 C4 DT A 7 9.726 -7.843 2.171 1.00 0.33 C ATOM 210 O4 DT A 7 9.787 -9.071 2.199 1.00 0.39 O ATOM 211 C5 DT A 7 8.874 -7.019 3.022 1.00 0.48 C ATOM 212 C7 DT A 7 7.936 -7.661 4.008 1.00 0.69 C ATOM 213 C6 DT A 7 8.896 -5.681 2.910 1.00 0.43 C ATOM 0 H5' DT A 7 6.729 -2.366 2.794 1.00 0.18 H new ATOM 0 H5'' DT A 7 7.239 -1.534 4.250 1.00 0.18 H new ATOM 0 H4' DT A 7 9.202 -0.661 3.125 1.00 0.14 H new ATOM 0 H3' DT A 7 8.201 -0.733 0.630 1.00 0.15 H new ATOM 0 H2' DT A 7 7.731 -3.324 1.025 1.00 0.19 H new ATOM 0 H2'' DT A 7 9.025 -3.233 -0.153 1.00 0.19 H new ATOM 0 H1' DT A 7 10.788 -3.464 1.658 1.00 0.19 H new ATOM 0 H3 DT A 7 11.102 -7.646 0.672 1.00 0.17 H new ATOM 0 H71 DT A 7 7.800 -7.000 4.864 1.00 0.69 H new ATOM 0 H72 DT A 7 6.972 -7.839 3.531 1.00 0.69 H new ATOM 0 H73 DT A 7 8.355 -8.609 4.344 1.00 0.69 H new ATOM 0 H6 DT A 7 8.263 -5.091 3.556 1.00 0.43 H new ATOM 226 P DG A 8 11.048 0.233 1.057 1.00 0.15 P ATOM 227 OP1 DG A 8 12.375 -0.026 0.458 1.00 0.14 O ATOM 228 OP2 DG A 8 10.902 0.516 2.501 1.00 0.26 O ATOM 229 O5' DG A 8 10.339 1.443 0.235 1.00 0.25 O ATOM 230 C5' DG A 8 11.074 2.505 -0.390 1.00 0.21 C ATOM 231 C4' DG A 8 11.591 2.102 -1.782 1.00 0.21 C ATOM 232 O4' DG A 8 10.531 2.158 -2.790 1.00 0.29 O ATOM 233 C3' DG A 8 12.802 2.868 -2.435 1.00 0.24 C ATOM 234 O3' DG A 8 13.139 4.171 -1.876 1.00 0.22 O ATOM 235 C2' DG A 8 12.315 2.883 -3.931 1.00 0.27 C ATOM 236 C1' DG A 8 11.006 2.094 -4.179 1.00 0.31 C ATOM 237 N9 DG A 8 10.104 2.796 -5.139 1.00 0.38 N ATOM 238 C8 DG A 8 9.132 3.732 -4.899 1.00 0.50 C ATOM 239 N7 DG A 8 8.512 4.132 -5.977 1.00 0.51 N ATOM 240 C5 DG A 8 9.105 3.425 -7.001 1.00 0.42 C ATOM 241 C6 DG A 8 8.858 3.440 -8.385 1.00 0.46 C ATOM 242 O6 DG A 8 8.067 4.097 -9.030 1.00 0.54 O ATOM 243 N1 DG A 8 9.667 2.588 -9.059 1.00 0.47 N ATOM 244 C2 DG A 8 10.623 1.798 -8.489 1.00 0.47 C ATOM 245 N2 DG A 8 11.303 1.064 -9.342 1.00 0.57 N ATOM 246 N3 DG A 8 10.885 1.754 -7.182 1.00 0.40 N ATOM 247 C4 DG A 8 10.078 2.605 -6.503 1.00 0.37 C ATOM 0 H5' DG A 8 11.916 2.785 0.243 1.00 0.21 H new ATOM 0 H5'' DG A 8 10.436 3.384 -0.480 1.00 0.21 H new ATOM 0 H4' DG A 8 11.959 1.107 -1.531 1.00 0.21 H new ATOM 0 H3' DG A 8 13.767 2.393 -2.261 1.00 0.24 H new ATOM 0 H2' DG A 8 12.168 3.917 -4.243 1.00 0.27 H new ATOM 0 H2'' DG A 8 13.101 2.468 -4.562 1.00 0.27 H new ATOM 0 H1' DG A 8 11.086 1.103 -4.627 1.00 0.31 H new ATOM 0 H8 DG A 8 8.900 4.104 -3.912 1.00 0.50 H new ATOM 0 H1 DG A 8 9.553 2.532 -10.071 1.00 0.47 H new ATOM 0 H21 DG A 8 12.039 0.442 -9.007 1.00 0.57 H new ATOM 0 H22 DG A 8 11.095 1.117 -10.339 1.00 0.57 H new ATOM 259 P DT A 9 14.168 4.378 -0.665 1.00 0.21 P ATOM 260 OP1 DT A 9 13.753 3.485 0.428 1.00 0.31 O ATOM 261 OP2 DT A 9 14.246 5.832 -0.442 1.00 0.29 O ATOM 262 O5' DT A 9 15.640 3.889 -1.189 1.00 0.20 O ATOM 263 C5' DT A 9 16.787 3.955 -0.325 1.00 0.23 C ATOM 264 C4' DT A 9 17.960 3.080 -0.820 1.00 0.20 C ATOM 265 O4' DT A 9 17.526 1.713 -0.931 1.00 0.23 O ATOM 266 C3' DT A 9 18.583 3.365 -2.193 1.00 0.18 C ATOM 267 O3' DT A 9 19.938 2.913 -2.407 1.00 0.18 O ATOM 268 C2' DT A 9 17.578 2.549 -3.021 1.00 0.17 C ATOM 269 C1' DT A 9 17.330 1.212 -2.280 1.00 0.14 C ATOM 270 N1 DT A 9 15.951 0.650 -2.542 1.00 0.13 N ATOM 271 C2 DT A 9 15.069 0.500 -1.440 1.00 0.13 C ATOM 272 O2 DT A 9 15.310 0.729 -0.259 1.00 0.15 O ATOM 273 N3 DT A 9 13.807 0.057 -1.718 1.00 0.13 N ATOM 274 C4 DT A 9 13.319 -0.255 -2.963 1.00 0.13 C ATOM 275 O4 DT A 9 12.152 -0.570 -3.134 1.00 0.19 O ATOM 276 C5 DT A 9 14.276 -0.091 -4.024 1.00 0.14 C ATOM 277 C7 DT A 9 13.866 -0.434 -5.453 1.00 0.16 C ATOM 278 C6 DT A 9 15.522 0.338 -3.822 1.00 0.13 C ATOM 0 H5' DT A 9 16.500 3.637 0.677 1.00 0.23 H new ATOM 0 H5'' DT A 9 17.119 4.990 -0.248 1.00 0.23 H new ATOM 0 H4' DT A 9 18.716 3.309 -0.068 1.00 0.20 H new ATOM 0 H3' DT A 9 18.709 4.426 -2.407 1.00 0.18 H new ATOM 0 H2' DT A 9 16.644 3.099 -3.139 1.00 0.17 H new ATOM 0 H2'' DT A 9 17.968 2.364 -4.022 1.00 0.17 H new ATOM 0 H1' DT A 9 17.955 0.364 -2.561 1.00 0.14 H new ATOM 0 H3 DT A 9 13.169 -0.052 -0.929 1.00 0.13 H new ATOM 0 H71 DT A 9 14.419 0.195 -6.151 1.00 0.16 H new ATOM 0 H72 DT A 9 14.089 -1.482 -5.654 1.00 0.16 H new ATOM 0 H73 DT A 9 12.797 -0.260 -5.576 1.00 0.16 H new ATOM 0 H6 DT A 9 16.198 0.443 -4.658 1.00 0.13 H new ATOM 291 P DG A 10 20.659 1.472 -2.192 1.00 0.14 P ATOM 292 OP1 DG A 10 22.103 1.657 -2.475 1.00 0.17 O ATOM 293 OP2 DG A 10 19.932 0.453 -2.958 1.00 0.23 O ATOM 294 O5' DG A 10 20.466 1.133 -0.612 1.00 0.17 O ATOM 295 C5' DG A 10 20.708 -0.188 -0.108 1.00 0.20 C ATOM 296 C4' DG A 10 19.882 -0.575 1.151 1.00 0.17 C ATOM 297 O4' DG A 10 18.455 -0.466 0.924 1.00 0.16 O ATOM 298 C3' DG A 10 20.242 -2.037 1.511 1.00 0.16 C ATOM 299 O3' DG A 10 20.359 -2.496 2.856 1.00 0.16 O ATOM 300 C2' DG A 10 18.886 -2.636 0.991 1.00 0.15 C ATOM 301 C1' DG A 10 17.768 -1.628 1.390 1.00 0.12 C ATOM 302 N9 DG A 10 16.547 -1.995 0.585 1.00 0.11 N ATOM 303 C8 DG A 10 15.272 -2.352 0.915 1.00 0.14 C ATOM 304 N7 DG A 10 14.532 -2.684 -0.117 1.00 0.13 N ATOM 305 C5 DG A 10 15.380 -2.529 -1.207 1.00 0.11 C ATOM 306 C6 DG A 10 15.189 -2.724 -2.576 1.00 0.12 C ATOM 307 O6 DG A 10 14.205 -3.068 -3.182 1.00 0.16 O ATOM 308 N1 DG A 10 16.309 -2.449 -3.317 1.00 0.12 N ATOM 309 C2 DG A 10 17.514 -2.021 -2.802 1.00 0.10 C ATOM 310 N2 DG A 10 18.503 -1.751 -3.624 1.00 0.11 N ATOM 311 N3 DG A 10 17.730 -1.828 -1.511 1.00 0.11 N ATOM 312 C4 DG A 10 16.608 -2.108 -0.782 1.00 0.11 C ATOM 0 H5' DG A 10 21.768 -0.281 0.129 1.00 0.20 H new ATOM 0 H5'' DG A 10 20.494 -0.907 -0.899 1.00 0.20 H new ATOM 0 H4' DG A 10 20.126 0.111 1.962 1.00 0.17 H new ATOM 0 H3' DG A 10 21.238 -2.274 1.138 1.00 0.16 H new ATOM 0 H2' DG A 10 18.914 -2.775 -0.090 1.00 0.15 H new ATOM 0 H2'' DG A 10 18.700 -3.615 1.434 1.00 0.15 H new ATOM 0 H1' DG A 10 17.410 -1.557 2.417 1.00 0.12 H new ATOM 0 H8 DG A 10 14.906 -2.361 1.931 1.00 0.14 H new ATOM 0 H1 DG A 10 16.246 -2.570 -4.328 1.00 0.12 H new ATOM 0 H21 DG A 10 19.400 -1.433 -3.256 1.00 0.11 H new ATOM 0 H22 DG A 10 18.374 -1.859 -4.630 1.00 0.11 H new ATOM 324 P DG A 11 20.701 -4.062 3.117 1.00 0.20 P ATOM 325 OP1 DG A 11 21.120 -4.290 4.525 1.00 0.25 O ATOM 326 OP2 DG A 11 21.547 -4.557 2.017 1.00 0.29 O ATOM 327 O5' DG A 11 19.248 -4.762 2.980 1.00 0.19 O ATOM 328 C5' DG A 11 18.138 -4.365 3.802 1.00 0.19 C ATOM 329 C4' DG A 11 16.858 -4.929 3.240 1.00 0.16 C ATOM 330 O4' DG A 11 16.782 -4.505 1.846 1.00 0.16 O ATOM 331 C3' DG A 11 16.835 -6.467 3.278 1.00 0.21 C ATOM 332 O3' DG A 11 15.689 -7.045 3.931 1.00 0.20 O ATOM 333 C2' DG A 11 16.815 -6.744 1.802 1.00 0.25 C ATOM 334 C1' DG A 11 16.190 -5.560 1.091 1.00 0.15 C ATOM 335 N9 DG A 11 16.410 -5.544 -0.374 1.00 0.18 N ATOM 336 C8 DG A 11 17.552 -5.445 -1.161 1.00 0.21 C ATOM 337 N7 DG A 11 17.325 -5.492 -2.436 1.00 0.20 N ATOM 338 C5 DG A 11 15.947 -5.632 -2.521 1.00 0.17 C ATOM 339 C6 DG A 11 15.099 -5.739 -3.653 1.00 0.17 C ATOM 340 O6 DG A 11 15.403 -5.784 -4.827 1.00 0.22 O ATOM 341 N1 DG A 11 13.783 -5.852 -3.308 1.00 0.16 N ATOM 342 C2 DG A 11 13.333 -5.875 -2.016 1.00 0.17 C ATOM 343 N2 DG A 11 12.062 -5.983 -1.870 1.00 0.22 N ATOM 344 N3 DG A 11 14.090 -5.779 -0.940 1.00 0.17 N ATOM 345 C4 DG A 11 15.393 -5.661 -1.269 1.00 0.17 C ATOM 0 H5' DG A 11 18.078 -3.278 3.847 1.00 0.19 H new ATOM 0 H5'' DG A 11 18.285 -4.719 4.823 1.00 0.19 H new ATOM 0 H4' DG A 11 16.020 -4.570 3.838 1.00 0.16 H new ATOM 0 H3' DG A 11 17.657 -6.895 3.851 1.00 0.21 H new ATOM 0 H2' DG A 11 17.828 -6.912 1.436 1.00 0.25 H new ATOM 0 H2'' DG A 11 16.247 -7.651 1.596 1.00 0.25 H new ATOM 0 H1' DG A 11 15.101 -5.526 1.080 1.00 0.15 H new ATOM 0 H8 DG A 11 18.543 -5.338 -0.745 1.00 0.21 H new ATOM 0 H21 DG A 11 11.656 -6.007 -0.934 1.00 0.22 H new ATOM 0 H22 DG A 11 11.458 -6.045 -2.690 1.00 0.22 H new ATOM 357 P DT A 12 15.904 -8.072 5.173 1.00 0.15 P ATOM 358 OP1 DT A 12 14.741 -8.972 5.162 1.00 0.23 O ATOM 359 OP2 DT A 12 16.199 -7.267 6.368 1.00 0.31 O ATOM 360 O5' DT A 12 17.220 -8.912 4.795 1.00 0.13 O ATOM 361 C5' DT A 12 17.324 -10.053 3.911 1.00 0.17 C ATOM 362 C4' DT A 12 18.775 -10.428 3.477 1.00 0.15 C ATOM 363 O4' DT A 12 19.700 -10.782 4.553 1.00 0.14 O ATOM 364 C3' DT A 12 19.461 -9.304 2.646 1.00 0.14 C ATOM 365 O3' DT A 12 19.138 -9.452 1.257 1.00 0.16 O ATOM 366 C2' DT A 12 20.942 -9.626 2.927 1.00 0.16 C ATOM 367 C1' DT A 12 20.869 -9.908 4.441 1.00 0.16 C ATOM 368 N1 DT A 12 20.495 -8.630 5.231 1.00 0.16 N ATOM 369 C2 DT A 12 20.946 -7.353 4.824 1.00 0.17 C ATOM 370 O2 DT A 12 21.645 -7.198 3.831 1.00 0.21 O ATOM 371 N3 DT A 12 20.566 -6.294 5.601 1.00 0.19 N ATOM 372 C4 DT A 12 19.809 -6.341 6.732 1.00 0.19 C ATOM 373 O4 DT A 12 19.562 -5.280 7.293 1.00 0.27 O ATOM 374 C5 DT A 12 19.380 -7.682 7.094 1.00 0.18 C ATOM 375 C7 DT A 12 18.541 -7.859 8.358 1.00 0.23 C ATOM 376 C6 DT A 12 19.707 -8.757 6.369 1.00 0.17 C ATOM 0 H5' DT A 12 16.734 -9.854 3.016 1.00 0.17 H new ATOM 0 H5'' DT A 12 16.875 -10.916 4.403 1.00 0.17 H new ATOM 0 H4' DT A 12 18.597 -11.323 2.880 1.00 0.15 H new ATOM 0 H3' DT A 12 19.170 -8.284 2.895 1.00 0.14 H new ATOM 0 H2' DT A 12 21.297 -10.486 2.359 1.00 0.16 H new ATOM 0 H2'' DT A 12 21.603 -8.792 2.689 1.00 0.16 H new ATOM 0 H1' DT A 12 21.814 -10.300 4.817 1.00 0.16 H new ATOM 0 H3 DT A 12 20.883 -5.372 5.302 1.00 0.19 H new ATOM 0 H71 DT A 12 17.878 -8.716 8.237 1.00 0.23 H new ATOM 0 H72 DT A 12 19.199 -8.027 9.211 1.00 0.23 H new ATOM 0 H73 DT A 12 17.947 -6.961 8.529 1.00 0.23 H new ATOM 0 H6 DT A 12 19.356 -9.733 6.670 1.00 0.17 H new ATOM 389 P DT A 13 19.322 -8.351 0.113 1.00 0.15 P ATOM 390 OP1 DT A 13 19.653 -7.070 0.761 1.00 0.19 O ATOM 391 OP2 DT A 13 18.133 -8.390 -0.756 1.00 0.20 O ATOM 392 O5' DT A 13 20.604 -8.785 -0.747 1.00 0.23 O ATOM 393 C5' DT A 13 20.837 -10.101 -1.231 1.00 0.21 C ATOM 394 C4' DT A 13 20.091 -10.508 -2.479 1.00 0.19 C ATOM 395 O4' DT A 13 18.624 -10.623 -2.343 1.00 0.20 O ATOM 396 C3' DT A 13 20.328 -9.558 -3.664 1.00 0.22 C ATOM 397 O3' DT A 13 20.639 -10.301 -4.839 1.00 0.25 O ATOM 398 C2' DT A 13 18.903 -8.959 -3.768 1.00 0.22 C ATOM 399 C1' DT A 13 17.935 -10.130 -3.521 1.00 0.19 C ATOM 400 N1 DT A 13 16.526 -9.761 -3.318 1.00 0.19 N ATOM 401 C2 DT A 13 15.761 -9.549 -4.462 1.00 0.24 C ATOM 402 O2 DT A 13 16.228 -9.650 -5.593 1.00 0.32 O ATOM 403 N3 DT A 13 14.434 -9.200 -4.264 1.00 0.24 N ATOM 404 C4 DT A 13 13.808 -9.044 -3.067 1.00 0.20 C ATOM 405 O4 DT A 13 12.625 -8.746 -3.008 1.00 0.24 O ATOM 406 C5 DT A 13 14.645 -9.276 -1.906 1.00 0.18 C ATOM 407 C7 DT A 13 14.077 -9.152 -0.498 1.00 0.24 C ATOM 408 C6 DT A 13 15.949 -9.618 -2.086 1.00 0.17 C ATOM 0 H5' DT A 13 20.583 -10.805 -0.438 1.00 0.21 H new ATOM 0 H5'' DT A 13 21.905 -10.209 -1.423 1.00 0.21 H new ATOM 0 H4' DT A 13 20.512 -11.497 -2.659 1.00 0.19 H new ATOM 0 H3' DT A 13 21.142 -8.842 -3.549 1.00 0.22 H new ATOM 0 H2' DT A 13 18.757 -8.169 -3.031 1.00 0.22 H new ATOM 0 H2'' DT A 13 18.737 -8.515 -4.749 1.00 0.22 H new ATOM 0 H1' DT A 13 17.783 -10.830 -4.343 1.00 0.19 H new ATOM 0 H71 DT A 13 13.273 -8.416 -0.493 1.00 0.24 H new ATOM 0 H72 DT A 13 13.687 -10.118 -0.177 1.00 0.24 H new ATOM 0 H73 DT A 13 14.864 -8.834 0.185 1.00 0.24 H new ATOM 0 H6 DT A 13 16.560 -9.785 -1.211 1.00 0.17 H new ATOM 421 P DG A 14 22.153 -10.666 -5.223 1.00 0.24 P ATOM 422 OP1 DG A 14 22.128 -11.998 -5.837 1.00 0.35 O ATOM 423 OP2 DG A 14 23.017 -10.410 -4.056 1.00 0.36 O ATOM 424 O5' DG A 14 22.528 -9.606 -6.359 1.00 0.24 O ATOM 425 C5' DG A 14 23.442 -9.865 -7.435 1.00 0.21 C ATOM 426 C4' DG A 14 23.500 -8.728 -8.452 1.00 0.14 C ATOM 427 O4' DG A 14 22.175 -8.390 -8.945 1.00 0.17 O ATOM 428 C3' DG A 14 24.074 -7.456 -7.792 1.00 0.15 C ATOM 429 O3' DG A 14 24.694 -6.645 -8.796 1.00 0.19 O ATOM 430 C2' DG A 14 22.670 -6.814 -7.469 1.00 0.17 C ATOM 431 C1' DG A 14 21.894 -6.995 -8.754 1.00 0.19 C ATOM 432 N9 DG A 14 20.423 -6.697 -8.676 1.00 0.14 N ATOM 433 C8 DG A 14 19.479 -6.626 -9.684 1.00 0.19 C ATOM 434 N7 DG A 14 18.261 -6.331 -9.279 1.00 0.20 N ATOM 435 C5 DG A 14 18.423 -6.200 -7.903 1.00 0.14 C ATOM 436 C6 DG A 14 17.466 -5.885 -6.925 1.00 0.15 C ATOM 437 O6 DG A 14 16.289 -5.661 -7.103 1.00 0.21 O ATOM 438 N1 DG A 14 18.014 -5.847 -5.646 1.00 0.15 N ATOM 439 C2 DG A 14 19.315 -6.081 -5.364 1.00 0.12 C ATOM 440 N2 DG A 14 19.641 -5.965 -4.086 1.00 0.17 N ATOM 441 N3 DG A 14 20.238 -6.378 -6.258 1.00 0.11 N ATOM 442 C4 DG A 14 19.733 -6.421 -7.521 1.00 0.11 C ATOM 0 H5' DG A 14 23.148 -10.784 -7.942 1.00 0.21 H new ATOM 0 H5'' DG A 14 24.439 -10.031 -7.026 1.00 0.21 H new ATOM 0 H4' DG A 14 24.130 -9.068 -9.274 1.00 0.14 H new ATOM 0 H3' DG A 14 24.797 -7.586 -6.987 1.00 0.15 H new ATOM 0 H2' DG A 14 22.183 -7.315 -6.632 1.00 0.17 H new ATOM 0 H2'' DG A 14 22.762 -5.762 -7.201 1.00 0.17 H new ATOM 0 H1' DG A 14 22.176 -6.313 -9.556 1.00 0.19 H new ATOM 0 H8 DG A 14 19.722 -6.799 -10.722 1.00 0.19 H new ATOM 0 H1 DG A 14 17.391 -5.628 -4.869 1.00 0.15 H new ATOM 0 H21 DG A 14 20.603 -6.125 -3.789 1.00 0.17 H new ATOM 0 H22 DG A 14 18.930 -5.715 -3.399 1.00 0.17 H new ATOM 454 P DG A 15 25.433 -5.258 -8.484 1.00 0.23 P ATOM 455 OP1 DG A 15 26.653 -5.191 -9.305 1.00 0.32 O ATOM 456 OP2 DG A 15 25.508 -5.034 -7.024 1.00 0.29 O ATOM 457 O5' DG A 15 24.363 -4.220 -9.105 1.00 0.24 O ATOM 458 C5' DG A 15 23.965 -4.360 -10.481 1.00 0.26 C ATOM 459 C4' DG A 15 22.783 -3.478 -10.882 1.00 0.22 C ATOM 460 O4' DG A 15 21.640 -3.784 -10.027 1.00 0.23 O ATOM 461 C3' DG A 15 23.077 -1.966 -10.749 1.00 0.20 C ATOM 462 O3' DG A 15 22.204 -1.184 -11.526 1.00 0.23 O ATOM 463 C2' DG A 15 22.688 -1.888 -9.236 1.00 0.18 C ATOM 464 C1' DG A 15 21.347 -2.613 -9.206 1.00 0.20 C ATOM 465 N9 DG A 15 20.442 -2.801 -8.013 1.00 0.17 N ATOM 466 C8 DG A 15 20.618 -3.042 -6.651 1.00 0.17 C ATOM 467 N7 DG A 15 19.500 -3.120 -5.967 1.00 0.16 N ATOM 468 C5 DG A 15 18.520 -2.924 -6.923 1.00 0.13 C ATOM 469 C6 DG A 15 17.108 -2.900 -6.779 1.00 0.13 C ATOM 470 O6 DG A 15 16.435 -2.996 -5.762 1.00 0.19 O ATOM 471 N1 DG A 15 16.476 -2.685 -7.973 1.00 0.15 N ATOM 472 C2 DG A 15 17.113 -2.497 -9.164 1.00 0.17 C ATOM 473 N2 DG A 15 16.380 -2.269 -10.228 1.00 0.22 N ATOM 474 N3 DG A 15 18.432 -2.512 -9.324 1.00 0.18 N ATOM 475 C4 DG A 15 19.079 -2.731 -8.158 1.00 0.15 C ATOM 0 H5' DG A 15 23.707 -5.402 -10.669 1.00 0.26 H new ATOM 0 H5'' DG A 15 24.815 -4.122 -11.120 1.00 0.26 H new ATOM 0 H4' DG A 15 22.580 -3.693 -11.931 1.00 0.22 H new ATOM 0 H3' DG A 15 24.064 -1.619 -11.055 1.00 0.20 H new ATOM 0 H2' DG A 15 23.428 -2.375 -8.601 1.00 0.18 H new ATOM 0 H2'' DG A 15 22.601 -0.858 -8.891 1.00 0.18 H new ATOM 0 HO3' DG A 15 22.424 -0.236 -11.411 1.00 0.23 H new ATOM 0 H1' DG A 15 20.589 -1.902 -9.535 1.00 0.20 H new ATOM 0 H8 DG A 15 21.591 -3.155 -6.197 1.00 0.17 H new ATOM 0 H21 DG A 15 16.827 -2.124 -11.134 1.00 0.22 H new ATOM 0 H22 DG A 15 15.364 -2.236 -10.150 1.00 0.22 H new TER 487 DG A 15 HETATM 488 K K A 101 12.684 -7.421 -4.402 1.00 0.00 K HETATM 489 K K A 102 12.684 -7.441 -4.942 1.00 0.00 K HETATM 490 K K A 103 12.743 -7.665 -4.001 1.00 0.00 K HETATM 491 K K A 104 12.682 -7.643 -4.281 1.00 0.00 K HETATM 492 K K A 105 12.684 -7.921 -4.902 1.00 0.00 K HETATM 493 K K A 106 12.671 -7.439 -4.952 1.00 0.00 K HETATM 494 K K A 107 12.759 -7.401 -4.955 1.00 0.00 K HETATM 495 K K A 108 12.856 -7.433 -4.715 1.00 0.00 K HETATM 496 K K A 109 12.679 -7.221 -4.932 1.00 0.00 K HETATM 497 K K A 110 12.691 -7.670 -4.209 1.00 0.00 K HETATM 498 K K A 201 14.777 -2.882 -5.985 1.00 0.00 K HETATM 499 K K A 202 14.547 -3.272 -6.540 1.00 0.00 K HETATM 500 K K A 203 14.890 -2.744 -5.998 1.00 0.00 K HETATM 501 K K A 204 14.017 -3.111 -6.321 1.00 0.00 K HETATM 502 K K A 205 14.963 -3.001 -5.985 1.00 0.00 K HETATM 503 K K A 206 14.445 -3.268 -6.610 1.00 0.00 K HETATM 504 K K A 207 14.901 -2.696 -6.711 1.00 0.00 K HETATM 505 K K A 208 14.911 -2.594 -6.811 1.00 0.00 K HETATM 506 K K A 209 14.499 -2.801 -6.590 1.00 0.00 K HETATM 507 K K A 210 14.114 -3.135 -6.341 1.00 0.00 K CONECT 14 498 499 500 501 CONECT 14 502 503 504 505 CONECT 14 506 507 CONECT 15 499 501 503 504 CONECT 15 505 506 507 CONECT 47 488 489 490 491 CONECT 47 492 493 494 495 CONECT 47 496 497 498 499 CONECT 47 500 501 502 503 CONECT 47 504 505 506 507 CONECT 48 494 496 498 499 CONECT 48 501 502 503 504 CONECT 48 505 506 507 CONECT 110 488 489 490 491 CONECT 110 492 493 494 495 CONECT 110 496 497 CONECT 112 488 489 490 491 CONECT 112 492 493 494 495 CONECT 112 496 497 CONECT 144 488 489 490 491 CONECT 144 492 493 494 495 CONECT 144 496 497 CONECT 145 489 493 494 496 CONECT 177 498 499 500 501 CONECT 177 502 503 504 505 CONECT 177 506 507 CONECT 307 498 499 500 501 CONECT 307 502 503 504 506 CONECT 307 507 CONECT 308 498 500 502 504 CONECT 340 488 489 490 491 CONECT 340 492 493 494 495 CONECT 340 496 497 498 499 CONECT 340 500 501 502 503 CONECT 340 504 506 507 CONECT 341 488 489 490 491 CONECT 341 492 493 494 495 CONECT 341 496 497 CONECT 343 488 489 490 491 CONECT 343 492 493 494 495 CONECT 343 496 497 CONECT 403 488 489 490 491 CONECT 403 492 493 494 495 CONECT 403 496 497 CONECT 405 488 489 490 491 CONECT 405 492 493 494 495 CONECT 405 496 497 CONECT 437 498 499 500 501 CONECT 437 502 503 504 505 CONECT 437 506 507 CONECT 470 498 499 500 501 CONECT 470 502 503 504 505 CONECT 470 506 507 CONECT 471 498 499 500 501 CONECT 471 502 503 504 505 CONECT 471 506 507 CONECT 488 47 110 112 144 CONECT 488 340 341 343 403 CONECT 488 405 CONECT 489 47 110 112 144 CONECT 489 145 340 341 343 CONECT 489 403 405 CONECT 490 47 110 112 144 CONECT 490 340 341 343 403 CONECT 490 405 CONECT 491 47 110 112 144 CONECT 491 340 341 343 403 CONECT 491 405 CONECT 492 47 110 112 144 CONECT 492 340 341 343 403 CONECT 492 405 CONECT 493 47 110 112 144 CONECT 493 145 340 341 343 CONECT 493 403 405 CONECT 494 47 48 110 112 CONECT 494 144 145 340 341 CONECT 494 343 403 405 CONECT 495 47 110 112 144 CONECT 495 340 341 343 403 CONECT 495 405 CONECT 496 47 48 110 112 CONECT 496 144 145 340 341 CONECT 496 343 403 405 CONECT 497 47 110 112 144 CONECT 497 340 341 343 403 CONECT 497 405 CONECT 498 14 47 48 177 CONECT 498 307 308 340 437 CONECT 498 470 471 CONECT 499 14 15 47 48 CONECT 499 177 307 340 437 CONECT 499 470 471 CONECT 500 14 47 177 307 CONECT 500 308 340 437 470 CONECT 500 471 CONECT 501 14 15 47 48 CONECT 501 177 307 340 437 CONECT 501 470 471 CONECT 502 14 47 48 177 CONECT 502 307 308 340 437 CONECT 502 470 471 CONECT 503 14 15 47 48 CONECT 503 177 307 340 437 CONECT 503 470 471 CONECT 504 14 15 47 48 CONECT 504 177 307 308 340 CONECT 504 437 470 471 CONECT 505 14 15 47 48 CONECT 505 177 437 470 471 CONECT 506 14 15 47 48 CONECT 506 177 307 340 437 CONECT 506 470 471 CONECT 507 14 15 47 48 CONECT 507 177 307 340 437 CONECT 507 470 471 END