USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 hydrogens (0 hets) HEADER DNA 25-JUL-99 1C38 TITLE SOLUTION STRUCTURE OF A QUADRUPLEX FORMING DNA AND ITS TITLE 2 INTERMEDIATE CAVEAT 1C38 SEVEN 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 MULTIPLE POTASSIUM MINIMIZATIONS SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS APTAMER, THROMBIN BINDING, POTASSIUM, METAL ION BINDING KEYWDS 2 SITES, QUADRUPLEX, INTERMEDIATE, DNA EXPDTA SOLUTION NMR AUTHOR P.H.BOLTON,V.M.MARATHIAS,K.WANG REVDAT 5 24-FEB-09 1C38 1 VERSN REVDAT 4 16-MAY-00 1C38 1 CAVEAT JRNL REVDAT 3 29-DEC-99 1C38 1 JRNL REVDAT 2 29-SEP-99 1C38 1 HETATM REVDAT 1 25-AUG-99 1C38 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 1C38 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 RCSB009402. 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 DNA-POTASSIUM STRUCTURE REMARK 210 WAS MINIMIZED IN 500 STEPS OF REMARK 210 POWELL'S CONJUGATE GRADIENT REMARK 210 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 10 POTASSIUM POSITIONS IN EACH QUARTET ARE THE REMARK 210 LOWEST ENERGY POSITION CALCULATED USING X-PLOR AND BASED ON REMARK 210 THE REFINED SOLUTION STRUCTURE OF THE INTERMEDIATE APTAMER REMARK 210 QUADRUPLEX. THE DISPERSION OF THE POTASSIUM POSITION INDICATE REMARK 210 THE BINDING SITE STABILITY. 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 101 K K A 105 0.01 REMARK 500 K K A 106 K K A 109 0.05 REMARK 500 K K A 106 K K A 110 0.05 REMARK 500 K K A 109 K K A 110 0.09 REMARK 500 K K A 101 K K A 102 0.11 REMARK 500 K K A 102 K K A 105 0.11 REMARK 500 K K A 101 K K A 106 0.15 REMARK 500 K K A 105 K K A 106 0.15 REMARK 500 K K A 102 K K A 207 0.16 REMARK 500 K K A 101 K K A 109 0.16 REMARK 500 K K A 105 K K A 109 0.16 REMARK 500 K K A 101 K K A 110 0.17 REMARK 500 K K A 105 K K A 110 0.17 REMARK 500 K K A 101 K K A 207 0.21 REMARK 500 K K A 105 K K A 207 0.21 REMARK 500 K K A 102 K K A 106 0.24 REMARK 500 K K A 102 K K A 109 0.25 REMARK 500 K K A 102 K K A 110 0.28 REMARK 500 K K A 103 K K A 207 0.31 REMARK 500 K K A 106 K K A 207 0.34 REMARK 500 K K A 109 K K A 207 0.35 REMARK 500 K K A 110 K K A 207 0.36 REMARK 500 K K A 107 K K A 203 0.38 REMARK 500 K K A 102 K K A 103 0.42 REMARK 500 K K A 103 K K A 104 0.46 REMARK 500 K K A 101 K K A 103 0.48 REMARK 500 K K A 103 K K A 105 0.49 REMARK 500 K K A 108 K K A 203 0.50 REMARK 500 K K A 102 K K A 104 0.52 REMARK 500 N7 DG A 1 K K A 208 0.53 REMARK 500 K K A 104 K K A 207 0.55 REMARK 500 K K A 103 K K A 109 0.57 REMARK 500 K K A 103 K K A 106 0.58 REMARK 500 K K A 107 K K A 108 0.58 REMARK 500 K K A 103 K K A 206 0.58 REMARK 500 K K A 103 K K A 110 0.60 REMARK 500 K K A 101 K K A 104 0.61 REMARK 500 K K A 104 K K A 105 0.61 REMARK 500 K K A 206 K K A 207 0.66 REMARK 500 K K A 104 K K A 109 0.66 REMARK 500 K K A 104 K K A 106 0.69 REMARK 500 K K A 110 K K A 206 0.70 REMARK 500 K K A 109 K K A 206 0.71 REMARK 500 K K A 106 K K A 206 0.71 REMARK 500 K K A 101 K K A 206 0.72 REMARK 500 K K A 105 K K A 206 0.73 REMARK 500 K K A 104 K K A 110 0.74 REMARK 500 K K A 102 K K A 206 0.75 REMARK 500 K K A 201 K K A 209 0.79 REMARK 500 N7 DG A 1 K K A 202 0.93 REMARK 500 REMARK 500 THIS ENTRY HAS 67 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 DG A 1 O4' DG A 1 C4' 0.069 REMARK 500 DG A 1 N3 DG A 1 C4 0.045 REMARK 500 DG A 1 C6 DG A 1 N1 -0.046 REMARK 500 DG A 1 C8 DG A 1 N9 -0.068 REMARK 500 DG A 2 P DG A 2 O5' 0.060 REMARK 500 DG A 2 C4' DG A 2 C3' 0.084 REMARK 500 DG A 2 N7 DG A 2 C8 0.043 REMARK 500 DG A 2 C8 DG A 2 N9 -0.049 REMARK 500 DG A 1 O3' DG A 2 P 0.119 REMARK 500 DT A 3 P DT A 3 O5' 0.075 REMARK 500 DT A 3 N1 DT A 3 C2 0.050 REMARK 500 DT A 3 C5 DT A 3 C6 0.055 REMARK 500 DT A 4 P DT A 4 O5' 0.071 REMARK 500 DT A 4 C5' DT A 4 C4' 0.061 REMARK 500 DT A 4 O4' DT A 4 C4' 0.079 REMARK 500 DT A 4 C2 DT A 4 N3 0.093 REMARK 500 DT A 4 C5 DT A 4 C7 0.045 REMARK 500 DG A 5 C5' DG A 5 C4' 0.087 REMARK 500 DG A 5 C3' DG A 5 C2' -0.122 REMARK 500 DG A 6 O3' DG A 6 C3' -0.056 REMARK 500 DG A 6 C6 DG A 6 N1 -0.066 REMARK 500 DT A 7 C3' DT A 7 C2' -0.102 REMARK 500 DT A 7 C5 DT A 7 C6 -0.076 REMARK 500 DG A 8 C4' DG A 8 C3' 0.061 REMARK 500 DT A 9 O4' DT A 9 C4' 0.064 REMARK 500 DT A 9 N1 DT A 9 C2 0.073 REMARK 500 DT A 9 C5 DT A 9 C7 0.083 REMARK 500 DG A 10 C5' DG A 10 C4' 0.064 REMARK 500 DG A 10 C4' DG A 10 C3' 0.095 REMARK 500 DG A 10 O4' DG A 10 C1' 0.097 REMARK 500 DG A 10 N7 DG A 10 C8 -0.039 REMARK 500 DG A 11 C5' DG A 11 C4' -0.070 REMARK 500 DG A 11 C2 DG A 11 N2 -0.080 REMARK 500 DT A 12 C5' DT A 12 C4' 0.076 REMARK 500 DT A 12 C3' DT A 12 C2' 0.122 REMARK 500 DT A 13 C5' DT A 13 C4' 0.047 REMARK 500 DT A 13 O4' DT A 13 C1' 0.073 REMARK 500 DG A 14 C4 DG A 14 C5 -0.043 REMARK 500 DG A 14 C5 DG A 14 N7 -0.074 REMARK 500 DG A 15 C5 DG A 15 N7 -0.052 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 O4' - C4' - C3' ANGL. DEV. = 4.4 DEGREES REMARK 500 DG A 1 C4' - C3' - C2' ANGL. DEV. = -5.5 DEGREES REMARK 500 DG A 1 O4' - C1' - N9 ANGL. DEV. = 9.6 DEGREES REMARK 500 DG A 1 C5 - N7 - C8 ANGL. DEV. = -3.1 DEGREES REMARK 500 DG A 1 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 2 O4' - C4' - C3' ANGL. DEV. = -3.5 DEGREES REMARK 500 DG A 2 O4' - C1' - C2' ANGL. DEV. = -14.1 DEGREES REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 13.6 DEGREES REMARK 500 DG A 2 C6 - N1 - C2 ANGL. DEV. = 4.4 DEGREES REMARK 500 DG A 2 N1 - C2 - N3 ANGL. DEV. = -4.2 DEGREES REMARK 500 DG A 2 C4 - C5 - N7 ANGL. DEV. = 2.5 DEGREES REMARK 500 DG A 2 C5 - N7 - C8 ANGL. DEV. = -5.5 DEGREES REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 DG A 2 C6 - C5 - N7 ANGL. DEV. = -4.0 DEGREES REMARK 500 DG A 2 C5 - C6 - O6 ANGL. DEV. = 3.8 DEGREES REMARK 500 DT A 3 C3' - C2' - C1' ANGL. DEV. = -6.0 DEGREES REMARK 500 DT A 3 O4' - C1' - C2' ANGL. DEV. = 4.5 DEGREES REMARK 500 DT A 3 N1 - C2 - O2 ANGL. DEV. = 5.0 DEGREES REMARK 500 DT A 3 N3 - C2 - O2 ANGL. DEV. = -6.1 DEGREES REMARK 500 DT A 4 P - O5' - C5' ANGL. DEV. = 12.4 DEGREES REMARK 500 DT A 4 O4' - C1' - C2' ANGL. DEV. = -10.3 DEGREES REMARK 500 DT A 4 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES REMARK 500 DT A 4 C6 - N1 - C2 ANGL. DEV. = 4.6 DEGREES REMARK 500 DT A 4 C4 - C5 - C6 ANGL. DEV. = 7.8 DEGREES REMARK 500 DT A 4 C5 - C6 - N1 ANGL. DEV. = -5.7 DEGREES REMARK 500 DT A 4 C6 - C5 - C7 ANGL. DEV. = -8.8 DEGREES REMARK 500 DG A 5 C1' - O4' - C4' ANGL. DEV. = -6.4 DEGREES REMARK 500 DG A 5 N1 - C6 - O6 ANGL. DEV. = -4.5 DEGREES REMARK 500 DG A 6 O5' - P - OP2 ANGL. DEV. = 7.8 DEGREES REMARK 500 DG A 6 C4' - C3' - C2' ANGL. DEV. = -6.0 DEGREES REMARK 500 DG A 6 O4' - C1' - C2' ANGL. DEV. = -8.1 DEGREES REMARK 500 DG A 6 N9 - C1' - C2' ANGL. DEV. = 9.9 DEGREES REMARK 500 DG A 6 O4' - C1' - N9 ANGL. DEV. = -4.6 DEGREES REMARK 500 DG A 6 C4 - C5 - N7 ANGL. DEV. = 2.4 DEGREES REMARK 500 DG A 6 C5 - N7 - C8 ANGL. DEV. = -3.5 DEGREES REMARK 500 DG A 5 C3' - O3' - P ANGL. DEV. = 9.9 DEGREES REMARK 500 DT A 7 O4' - C1' - C2' ANGL. DEV. = -12.6 DEGREES REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 9.2 DEGREES REMARK 500 DT A 7 C4 - C5 - C6 ANGL. DEV. = 5.9 DEGREES REMARK 500 DT A 7 C5 - C6 - N1 ANGL. DEV. = -4.0 DEGREES REMARK 500 DT A 7 C4 - C5 - C7 ANGL. DEV. = -4.2 DEGREES REMARK 500 DG A 8 P - O5' - C5' ANGL. DEV. = 9.7 DEGREES REMARK 500 DG A 8 O4' - C4' - C3' ANGL. DEV. = -2.6 DEGREES REMARK 500 DG A 8 C1' - O4' - C4' ANGL. DEV. = 4.5 DEGREES REMARK 500 DG A 8 O4' - C1' - C2' ANGL. DEV. = -9.4 DEGREES REMARK 500 DG A 8 O4' - C1' - N9 ANGL. DEV. = -6.8 DEGREES REMARK 500 DG A 8 C2 - N3 - C4 ANGL. DEV. = -5.0 DEGREES REMARK 500 DG A 8 N3 - C4 - N9 ANGL. DEV. = -4.2 DEGREES REMARK 500 DT A 9 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES REMARK 500 DT A 9 C1' - O4' - C4' ANGL. DEV. = -6.4 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 K A 101 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DG A 2 N1 42.0 REMARK 620 3 DT A 4 N3 61.2 61.8 REMARK 620 4 DT A 4 O4 69.1 40.4 38.0 REMARK 620 5 DT A 13 O4 113.3 103.7 52.4 63.8 REMARK 620 6 DG A 5 O6 79.2 119.7 81.6 119.5 85.6 REMARK 620 7 DG A 11 N1 126.4 162.9 128.4 156.4 92.7 56.0 REMARK 620 8 DT A 13 N3 116.0 80.5 68.8 47.0 44.7 130.3 115.3 REMARK 620 9 DG A 14 O6 94.3 54.3 96.9 58.8 98.8 173.2 128.5 54.3 REMARK 620 10 DG A 14 N1 121.7 87.0 126.9 90.2 103.2 149.5 94.0 REMARK 620 64.2 34.5 REMARK 620 11 DG A 11 O6 133.9 126.4 164.8 137.5 112.7 101.6 48.0 REMARK 620 98.6 81.6 48.0 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 102 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DG A 2 N1 41.6 REMARK 620 3 DT A 4 N3 59.8 61.0 REMARK 620 4 DG A 5 N1 46.6 86.8 64.7 REMARK 620 5 DT A 13 O4 110.6 101.1 51.0 95.8 REMARK 620 6 DG A 5 O6 80.6 120.4 80.5 34.0 84.1 REMARK 620 7 DG A 11 N1 129.7 166.6 127.2 88.2 91.8 56.8 REMARK 620 8 DT A 13 N3 113.3 79.0 66.9 130.5 42.9 127.0 113.5 REMARK 620 9 DG A 14 O6 94.4 54.1 94.5 140.8 95.0 174.2 128.9 52.4 REMARK 620 10 DG A 14 N1 122.6 86.8 124.6 163.0 100.8 151.2 94.5 REMARK 620 63.3 34.6 REMARK 620 11 DG A 11 O6 139.3 127.7 160.5 128.5 110.1 104.0 48.8 REMARK 620 96.3 81.7 47.5 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 103 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DG A 2 N1 34.9 REMARK 620 3 DT A 13 O4 96.5 87.6 REMARK 620 4 DG A 5 O6 78.3 111.0 84.8 REMARK 620 5 DG A 11 N1 138.3 170.7 100.7 66.0 REMARK 620 6 DT A 13 N3 98.8 71.1 38.6 123.2 118.1 REMARK 620 7 DG A 14 O6 81.4 46.9 84.9 156.0 137.4 48.0 REMARK 620 8 DG A 14 N1 113.3 81.2 97.6 167.7 101.7 61.1 36.1 REMARK 620 9 DG A 11 O6 140.1 120.3 116.3 124.2 59.8 94.1 79.7 44.1 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 104 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DG A 2 N1 39.5 REMARK 620 3 DT A 13 O4 90.4 88.6 REMARK 620 4 DG A 5 O6 73.2 109.9 71.4 REMARK 620 5 DG A 11 N1 129.3 167.9 86.8 58.0 REMARK 620 6 DT A 13 N3 99.1 73.2 38.9 110.3 109.3 REMARK 620 7 DG A 14 O6 90.9 51.5 84.3 150.5 138.8 46.6 REMARK 620 8 DG A 14 N1 127.5 88.9 98.6 158.0 102.9 63.1 39.8 REMARK 620 9 DG A 11 O6 165.2 140.4 104.3 109.7 51.8 93.4 92.0 52.6 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 DG A 2 N1 42.1 REMARK 620 3 DT A 4 N3 61.4 61.9 REMARK 620 4 DT A 4 O4 69.3 40.5 38.1 REMARK 620 5 DT A 13 O4 113.5 103.9 52.5 63.9 REMARK 620 6 DG A 5 O6 79.2 119.9 81.7 119.6 85.5 REMARK 620 7 DG A 11 N1 126.3 162.9 128.3 156.3 92.5 55.9 REMARK 620 8 DT A 13 N3 116.2 80.6 68.8 47.0 44.7 130.2 115.1 REMARK 620 9 DG A 14 O6 94.6 54.5 97.0 59.0 98.8 173.5 128.2 54.3 REMARK 620 10 DG A 14 N1 121.8 87.1 127.0 90.2 103.1 149.2 93.8 REMARK 620 64.2 34.4 REMARK 620 11 DG A 11 O6 134.0 126.5 164.6 137.5 112.4 101.4 47.9 REMARK 620 98.5 81.5 47.9 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 106 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DG A 2 N1 42.8 REMARK 620 3 DT A 4 N3 61.7 62.4 REMARK 620 4 DT A 4 O4 70.8 41.3 38.8 REMARK 620 5 DT A 13 O4 113.8 106.8 53.1 66.4 REMARK 620 6 DG A 5 O6 75.3 116.9 80.9 119.4 84.4 REMARK 620 7 DG A 11 N1 120.5 158.5 127.3 158.9 92.5 54.4 REMARK 620 8 DT A 13 N3 119.4 83.0 70.9 48.6 47.8 132.3 117.7 REMARK 620 9 DG A 14 O6 95.1 55.0 99.8 61.1 105.1 168.7 129.7 57.5 REMARK 620 10 DG A 14 N1 122.4 88.7 130.8 92.9 108.1 147.6 94.5 REMARK 620 66.5 35.3 REMARK 620 11 DG A 11 O6 128.5 126.9 169.2 142.7 116.2 97.6 46.6 REMARK 620 103.2 83.8 50.0 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 107 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N7 REMARK 620 2 K A 208 K 6.0 REMARK 620 3 K A 210 K 14.1 19.9 REMARK 620 4 K A 202 K 15.8 17.8 16.2 REMARK 620 5 DG A 15 N2 50.9 45.2 63.3 50.8 REMARK 620 6 DG A 15 N1 73.5 69.9 79.6 63.4 38.0 REMARK 620 7 K A 204 K 99.3 98.2 97.9 84.4 76.3 38.3 REMARK 620 8 K A 205 K 45.8 47.2 41.5 30.0 60.0 49.3 56.5 REMARK 620 9 K A 209 K 159.1 165.1 145.3 152.1 148.8 118.7 84.9 127.4 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 108 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 N7 REMARK 620 2 K A 208 K 7.4 REMARK 620 3 K A 210 K 12.8 20.2 REMARK 620 4 DG A 1 O6 55.1 55.7 55.9 REMARK 620 5 K A 202 K 16.4 19.5 18.3 39.2 REMARK 620 6 DG A 15 N2 51.2 44.4 63.3 55.4 51.2 REMARK 620 7 DT A 9 O4 93.5 99.1 83.9 59.2 80.2 114.6 REMARK 620 8 DG A 15 N1 77.0 72.5 85.3 42.6 67.5 37.3 89.5 REMARK 620 9 K A 201 K 155.6 148.2 168.4 121.9 154.3 105.6 104.9 87.1 REMARK 620 10 K A 204 K 110.4 107.8 114.4 58.9 96.6 75.2 69.6 REMARK 620 38.3 63.2 REMARK 620 11 K A 209 K 161.6 158.8 160.0 142.8 178.0 129.0 101.1 REMARK 620 113.9 26.9 85.3 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 109 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 O6 REMARK 620 2 DG A 2 N1 42.8 REMARK 620 3 DT A 4 N3 60.8 61.9 REMARK 620 4 DT A 4 O4 70.3 41.1 38.5 REMARK 620 5 DT A 13 O4 111.8 106.0 52.1 66.0 REMARK 620 6 DG A 5 O6 74.3 115.8 79.7 117.9 83.1 REMARK 620 7 DG A 11 N1 120.0 158.7 126.2 158.0 92.1 54.3 REMARK 620 8 DT A 13 N3 118.7 83.0 70.4 48.5 48.0 131.0 117.9 REMARK 620 9 DG A 14 O6 95.4 55.1 99.3 60.8 105.3 168.7 131.3 57.7 REMARK 620 10 DG A 14 N1 123.5 89.4 130.9 93.4 109.0 148.5 95.4 REMARK 620 67.1 36.1 REMARK 620 11 DG A 11 O6 129.4 128.4 168.6 144.1 116.7 97.6 46.6 REMARK 620 104.3 85.5 51.0 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 DG A 2 N1 42.6 REMARK 620 3 DT A 4 N3 62.4 62.7 REMARK 620 4 DT A 4 O4 71.2 41.4 39.2 REMARK 620 5 DT A 13 O4 115.5 107.8 54.0 67.3 REMARK 620 6 DG A 5 O6 75.3 116.8 81.9 120.5 85.8 REMARK 620 7 DG A 11 N1 119.9 157.1 128.5 160.5 93.3 54.4 REMARK 620 8 DT A 13 N3 120.1 83.3 71.7 49.0 48.4 134.3 118.4 REMARK 620 9 DG A 14 O6 94.2 54.8 100.5 61.5 106.2 166.8 128.5 58.0 REMARK 620 10 DG A 14 N1 120.9 88.1 131.2 92.9 108.5 146.6 93.9 REMARK 620 66.4 34.9 REMARK 620 11 DG A 11 O6 126.1 125.1 171.0 142.3 117.1 97.0 46.6 REMARK 620 103.4 82.6 49.5 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 201 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 K A 203 K REMARK 620 2 K A 204 K 67.4 REMARK 620 3 K A 205 K 22.7 48.2 REMARK 620 4 DG A 15 N1 55.7 28.9 46.6 REMARK 620 N 1 2 3 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 O6 REMARK 620 2 DG A 1 N1 47.0 REMARK 620 3 DG A 1 N3 88.2 41.2 REMARK 620 4 DG A 15 N2 80.4 118.8 141.4 REMARK 620 5 DG A 15 N1 47.7 94.6 135.2 41.0 REMARK 620 6 K A 203 K 88.9 125.9 147.7 69.3 55.1 REMARK 620 7 K A 204 K 57.3 97.7 133.8 67.7 33.7 31.6 REMARK 620 8 K A 205 K 72.5 107.6 135.5 75.6 48.6 18.4 17.0 REMARK 620 9 DG A 1 N9 132.8 86.3 45.2 128.6 167.6 133.1 158.3 142.5 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 203 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 K A 208 K REMARK 620 2 K A 210 K 22.1 REMARK 620 3 DG A 1 O6 56.0 55.3 REMARK 620 4 DG A 15 N2 49.8 70.4 58.6 REMARK 620 5 DG A 15 N3 89.1 109.9 81.3 39.5 REMARK 620 6 DT A 9 O4 91.9 74.0 55.6 114.1 125.3 REMARK 620 7 DG A 15 N1 78.5 90.4 43.3 41.9 40.6 86.2 REMARK 620 8 K A 204 K 113.3 112.5 58.5 86.5 70.3 59.3 44.6 REMARK 620 9 K A 209 K 158.7 140.3 134.8 149.0 109.7 85.4 122.2 83.4 REMARK 620 10 DG A 1 N7 6.3 15.8 55.2 55.6 95.0 86.8 81.9 REMARK 620 113.5 154.0 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 204 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 O6 REMARK 620 2 DG A 15 N2 59.0 REMARK 620 3 DG A 15 N3 91.7 38.5 REMARK 620 4 DT A 9 O4 65.9 116.4 154.8 REMARK 620 5 DG A 15 N7 119.8 95.5 60.1 140.4 REMARK 620 6 DG A 15 O6 68.9 96.5 91.0 91.4 60.6 REMARK 620 7 DG A 15 N1 53.8 32.0 41.0 119.5 75.7 64.9 REMARK 620 8 K A 205 K 56.0 57.0 91.2 67.2 151.3 124.9 82.2 REMARK 620 9 K A 209 K 131.1 104.7 99.3 88.2 106.7 156.6 134.3 76.2 REMARK 620 10 K A 210 K 52.3 54.6 89.9 67.6 149.8 121.2 78.8 REMARK 620 3.9 80.1 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 205 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 K A 208 K REMARK 620 2 K A 210 K 26.6 REMARK 620 3 DG A 1 O6 78.9 84.4 REMARK 620 4 DG A 15 N2 54.7 81.2 72.6 REMARK 620 5 DT A 9 O4 124.5 102.0 75.5 147.5 REMARK 620 6 DG A 15 O6 128.9 142.3 57.9 85.1 72.6 REMARK 620 7 DG A 15 N1 95.9 120.0 58.7 45.4 110.6 39.9 REMARK 620 8 K A 209 K 130.0 123.6 150.5 116.9 88.6 93.9 106.5 REMARK 620 9 DG A 1 N7 9.7 19.0 75.5 62.7 114.8 129.8 101.3 134.0 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 206 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DT A 4 N3 REMARK 620 2 DT A 13 O4 42.1 REMARK 620 3 DG A 5 O6 75.1 93.3 REMARK 620 4 DG A 11 N1 137.0 120.1 66.7 REMARK 620 5 DT A 13 N3 65.1 44.5 136.3 137.3 REMARK 620 6 DG A 14 O6 83.3 92.6 140.1 139.3 53.3 REMARK 620 7 DG A 14 N1 117.9 108.9 157.1 104.8 64.7 37.0 REMARK 620 8 DG A 11 O6 158.6 145.7 115.9 62.5 107.7 76.8 45.8 REMARK 620 9 DG A 2 O6 52.9 94.9 67.7 122.8 99.6 72.6 104.0 112.2 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 207 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 2 N1 REMARK 620 2 DT A 4 N3 59.4 REMARK 620 3 DG A 5 N1 85.9 65.2 REMARK 620 4 DT A 13 O4 97.2 50.2 98.3 REMARK 620 5 DG A 5 O6 119.6 81.4 34.1 88.3 REMARK 620 6 DG A 11 N1 166.5 131.1 91.7 96.4 60.4 REMARK 620 7 DT A 13 N3 76.0 65.7 130.3 41.0 129.3 115.1 REMARK 620 8 DG A 14 O6 51.2 91.0 137.0 91.2 170.6 129.0 50.7 REMARK 620 9 DG A 11 O6 122.0 159.7 133.5 112.2 110.5 52.1 94.4 78.3 REMARK 620 10 DG A 2 O6 38.7 58.9 48.6 109.0 82.7 134.4 108.7 REMARK 620 88.6 136.8 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 208 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 1 O6 REMARK 620 2 DG A 15 N2 72.8 REMARK 620 3 DG A 15 N1 43.1 38.5 REMARK 620 4 DG A 1 N9 104.2 145.6 146.9 REMARK 620 N 1 2 3 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 O6 REMARK 620 2 DG A 1 N1 37.0 REMARK 620 3 DG A 15 N2 64.1 92.9 REMARK 620 4 DG A 1 N9 106.9 74.3 113.4 REMARK 620 N 1 2 3 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 1C38 A 1 15 PDB 1C38 1C38 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 2.02 LINK K K A 101 N1 DG A 2 1555 1555 3.28 LINK K K A 101 N3 DT A 4 1555 1555 3.38 LINK K K A 101 O4 DT A 4 1555 1555 3.65 LINK K K A 101 O4 DT A 13 1555 1555 1.96 LINK K K A 101 O6 DG A 5 1555 1555 2.29 LINK K K A 101 N1 DG A 11 1555 1555 3.10 LINK K K A 101 N3 DT A 13 1555 1555 3.22 LINK K K A 101 O6 DG A 14 1555 1555 2.23 LINK K K A 101 N1 DG A 14 1555 1555 3.68 LINK K K A 101 O6 DG A 11 1555 1555 1.93 LINK K K A 102 O6 DG A 2 1555 1555 1.99 LINK K K A 102 N1 DG A 2 1555 1555 3.29 LINK K K A 102 N3 DT A 4 1555 1555 3.45 LINK K K A 102 N1 DG A 5 1555 1555 3.71 LINK K K A 102 O4 DT A 13 1555 1555 2.06 LINK K K A 102 O6 DG A 5 1555 1555 2.26 LINK K K A 102 N1 DG A 11 1555 1555 3.06 LINK K K A 102 N3 DT A 13 1555 1555 3.31 LINK K K A 102 O6 DG A 14 1555 1555 2.25 LINK K K A 102 N1 DG A 14 1555 1555 3.69 LINK K K A 102 O6 DG A 11 1555 1555 1.89 LINK K K A 103 O6 DG A 2 1555 1555 2.26 LINK K K A 103 N1 DG A 2 1555 1555 3.68 LINK K K A 103 O4 DT A 13 1555 1555 2.19 LINK K K A 103 O6 DG A 5 1555 1555 2.10 LINK K K A 103 N1 DG A 11 1555 1555 2.66 LINK K K A 103 N3 DT A 13 1555 1555 3.54 LINK K K A 103 O6 DG A 14 1555 1555 2.51 LINK K K A 103 N1 DG A 14 1555 1555 3.70 LINK K K A 103 O6 DG A 11 1555 1555 1.60 LINK K K A 104 O6 DG A 2 1555 1555 2.16 LINK K K A 104 N1 DG A 2 1555 1555 3.43 LINK K K A 104 O4 DT A 13 1555 1555 2.52 LINK K K A 104 O6 DG A 5 1555 1555 2.44 LINK K K A 104 N1 DG A 11 1555 1555 2.92 LINK K K A 104 N3 DT A 13 1555 1555 3.61 LINK K K A 104 O6 DG A 14 1555 1555 2.21 LINK K K A 104 N1 DG A 14 1555 1555 3.43 LINK K K A 104 O6 DG A 11 1555 1555 1.51 LINK K K A 105 O6 DG A 2 1555 1555 2.01 LINK K K A 105 N1 DG A 2 1555 1555 3.27 LINK K K A 105 N3 DT A 4 1555 1555 3.38 LINK K K A 105 O4 DT A 4 1555 1555 3.65 LINK K K A 105 O4 DT A 13 1555 1555 1.96 LINK K K A 105 O6 DG A 5 1555 1555 2.29 LINK K K A 105 N1 DG A 11 1555 1555 3.11 LINK K K A 105 N3 DT A 13 1555 1555 3.21 LINK K K A 105 O6 DG A 14 1555 1555 2.22 LINK K K A 105 N1 DG A 14 1555 1555 3.68 LINK K K A 105 O6 DG A 11 1555 1555 1.94 LINK K K A 106 O6 DG A 2 1555 1555 2.09 LINK K K A 106 N1 DG A 2 1555 1555 3.26 LINK K K A 106 N3 DT A 4 1555 1555 3.35 LINK K K A 106 O4 DT A 4 1555 1555 3.56 LINK K K A 106 O4 DT A 13 1555 1555 1.87 LINK K K A 106 O6 DG A 5 1555 1555 2.40 LINK K K A 106 N1 DG A 11 1555 1555 3.16 LINK K K A 106 N3 DT A 13 1555 1555 3.07 LINK K K A 106 O6 DG A 14 1555 1555 2.13 LINK K K A 106 N1 DG A 14 1555 1555 3.60 LINK K K A 106 O6 DG A 11 1555 1555 1.94 LINK K K A 107 N7 DG A 1 1555 1555 3.38 LINK K K A 107 K K A 208 1555 1555 2.97 LINK K K A 107 K K A 210 1555 1555 2.61 LINK K K A 107 K K A 202 1555 1555 3.12 LINK K K A 107 N2 DG A 15 1555 1555 3.52 LINK K K A 107 N1 DG A 15 1555 1555 3.19 LINK K K A 107 K K A 204 1555 1555 2.09 LINK K K A 107 K K A 205 1555 1555 1.45 LINK K K A 107 K K A 209 1555 1555 1.54 LINK K K A 108 N7 DG A 1 1555 1555 3.18 LINK K K A 108 K K A 208 1555 1555 2.81 LINK K K A 108 K K A 210 1555 1555 2.30 LINK K K A 108 O6 DG A 1 1555 1555 3.53 LINK K K A 108 K K A 202 1555 1555 2.81 LINK K K A 108 N2 DG A 15 1555 1555 3.62 LINK K K A 108 O4 DT A 9 1555 1555 3.19 LINK K K A 108 N1 DG A 15 1555 1555 3.14 LINK K K A 108 K K A 201 1555 1555 1.56 LINK K K A 108 K K A 204 1555 1555 1.93 LINK K K A 108 K K A 209 1555 1555 1.74 LINK K K A 109 O6 DG A 2 1555 1555 2.11 LINK K K A 109 N1 DG A 2 1555 1555 3.26 LINK K K A 109 N3 DT A 4 1555 1555 3.39 LINK K K A 109 O4 DT A 4 1555 1555 3.58 LINK K K A 109 O4 DT A 13 1555 1555 1.90 LINK K K A 109 O6 DG A 5 1555 1555 2.43 LINK K K A 109 N1 DG A 11 1555 1555 3.16 LINK K K A 109 N3 DT A 13 1555 1555 3.07 LINK K K A 109 O6 DG A 14 1555 1555 2.10 LINK K K A 109 N1 DG A 14 1555 1555 3.56 LINK K K A 109 O6 DG A 11 1555 1555 1.91 LINK K K A 110 O6 DG A 2 1555 1555 2.10 LINK K K A 110 N1 DG A 2 1555 1555 3.27 LINK K K A 110 N3 DT A 4 1555 1555 3.31 LINK K K A 110 O4 DT A 4 1555 1555 3.54 LINK K K A 110 O4 DT A 13 1555 1555 1.82 LINK K K A 110 O6 DG A 5 1555 1555 2.39 LINK K K A 110 N1 DG A 11 1555 1555 3.17 LINK K K A 110 N3 DT A 13 1555 1555 3.04 LINK K K A 110 O6 DG A 14 1555 1555 2.15 LINK K K A 110 N1 DG A 14 1555 1555 3.63 LINK K K A 110 O6 DG A 11 1555 1555 1.97 LINK K K A 201 K K A 203 1555 1555 1.52 LINK K K A 201 K K A 204 1555 1555 1.86 LINK K K A 201 K K A 205 1555 1555 2.34 LINK K K A 201 N1 DG A 15 1555 1555 3.43 LINK K K A 202 O6 DG A 1 1555 1555 2.23 LINK K K A 202 N1 DG A 1 1555 1555 3.02 LINK K K A 202 N3 DG A 1 1555 1555 3.51 LINK K K A 202 N2 DG A 15 1555 1555 2.87 LINK K K A 202 N1 DG A 15 1555 1555 3.32 LINK K K A 202 K K A 203 1555 1555 2.81 LINK K K A 202 K K A 204 1555 1555 3.58 LINK K K A 202 K K A 205 1555 1555 2.00 LINK K K A 202 N9 DG A 1 1555 1555 2.76 LINK K K A 203 K K A 208 1555 1555 2.71 LINK K K A 203 K K A 210 1555 1555 2.38 LINK K K A 203 O6 DG A 1 1555 1555 3.55 LINK K K A 203 N2 DG A 15 1555 1555 3.23 LINK K K A 203 N3 DG A 15 1555 1555 3.64 LINK K K A 203 O4 DT A 9 1555 1555 3.60 LINK K K A 203 N1 DG A 15 1555 1555 2.87 LINK K K A 203 K K A 204 1555 1555 1.89 LINK K K A 203 K K A 209 1555 1555 1.85 LINK K K A 203 N7 DG A 1 1555 1555 3.13 LINK K K A 204 O6 DG A 1 1555 1555 3.03 LINK K K A 204 N2 DG A 15 1555 1555 3.64 LINK K K A 204 N3 DG A 15 1555 1555 3.49 LINK K K A 204 O4 DT A 9 1555 1555 3.09 LINK K K A 204 N7 DG A 15 1555 1555 3.54 LINK K K A 204 O6 DG A 15 1555 1555 2.14 LINK K K A 204 N1 DG A 15 1555 1555 2.02 LINK K K A 204 K K A 205 1555 1555 1.77 LINK K K A 204 K K A 209 1555 1555 2.49 LINK K K A 204 K K A 210 1555 1555 3.56 LINK K K A 205 K K A 208 1555 1555 2.25 LINK K K A 205 K K A 210 1555 1555 1.80 LINK K K A 205 O6 DG A 1 1555 1555 2.51 LINK K K A 205 N2 DG A 15 1555 1555 3.06 LINK K K A 205 O4 DT A 9 1555 1555 2.91 LINK K K A 205 O6 DG A 15 1555 1555 3.47 LINK K K A 205 N1 DG A 15 1555 1555 2.50 LINK K K A 205 K K A 209 1555 1555 2.69 LINK K K A 205 N7 DG A 1 1555 1555 2.59 LINK K K A 206 N3 DT A 4 1555 1555 3.71 LINK K K A 206 O4 DT A 13 1555 1555 1.75 LINK K K A 206 O6 DG A 5 1555 1555 2.21 LINK K K A 206 N1 DG A 11 1555 1555 2.55 LINK K K A 206 N3 DT A 13 1555 1555 3.17 LINK K K A 206 O6 DG A 14 1555 1555 2.58 LINK K K A 206 N1 DG A 14 1555 1555 3.67 LINK K K A 206 O6 DG A 11 1555 1555 1.64 LINK K K A 206 O6 DG A 2 1555 1555 2.68 LINK K K A 207 N1 DG A 2 1555 1555 3.43 LINK K K A 207 N3 DT A 4 1555 1555 3.48 LINK K K A 207 N1 DG A 5 1555 1555 3.64 LINK K K A 207 O4 DT A 13 1555 1555 2.04 LINK K K A 207 O6 DG A 5 1555 1555 2.12 LINK K K A 207 N1 DG A 11 1555 1555 2.92 LINK K K A 207 N3 DT A 13 1555 1555 3.39 LINK K K A 207 O6 DG A 14 1555 1555 2.40 LINK K K A 207 O6 DG A 11 1555 1555 1.86 LINK K K A 207 O6 DG A 2 1555 1555 2.05 LINK K K A 208 O6 DG A 1 1555 1555 3.03 LINK K K A 208 N2 DG A 15 1555 1555 2.54 LINK K K A 208 N1 DG A 15 1555 1555 3.53 LINK K K A 208 N9 DG A 1 1555 1555 2.77 LINK K K A 210 O6 DG A 1 1555 1555 2.94 LINK K K A 210 N1 DG A 1 1555 1555 3.68 LINK K K A 210 N2 DG A 15 1555 1555 3.31 LINK K K A 210 N9 DG A 1 1555 1555 2.75 SITE *** AC1 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC1 6 DT A 13 DG A 14 SITE *** AC2 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC2 6 DT A 13 DG A 14 SITE *** AC3 5 DG A 2 DG A 5 DG A 11 DT A 13 SITE *** AC3 5 DG A 14 SITE *** AC4 6 DG A 2 DG A 5 DG A 11 DT A 13 SITE *** AC4 6 DG A 14 K A 206 SITE *** AC5 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC5 6 DT A 13 DG A 14 SITE *** AC6 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC6 6 DT A 13 DG A 14 SITE *** AC7 10 DG A 1 DT A 9 DG A 15 K A 201 SITE *** AC7 10 K A 202 K A 204 K A 205 K A 208 SITE *** AC7 10 K A 209 K A 210 SITE *** AC8 10 DG A 1 DT A 9 DG A 15 K A 201 SITE *** AC8 10 K A 202 K A 204 K A 205 K A 208 SITE *** AC8 10 K A 209 K A 210 SITE *** AC9 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** AC9 6 DT A 13 DG A 14 SITE *** BC1 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** BC1 6 DT A 13 DG A 14 SITE *** BC2 7 DT A 9 DG A 15 K A 107 K A 108 SITE *** BC2 7 K A 203 K A 204 K A 205 SITE *** BC3 9 DG A 1 DG A 15 K A 107 K A 108 SITE *** BC3 9 K A 203 K A 204 K A 205 K A 208 SITE *** BC3 9 K A 210 SITE *** BC4 10 DG A 1 DT A 9 DG A 15 K A 201 SITE *** BC4 10 K A 202 K A 204 K A 205 K A 208 SITE *** BC4 10 K A 209 K A 210 SITE *** BC5 11 DG A 1 DT A 9 DG A 15 K A 107 SITE *** BC5 11 K A 108 K A 201 K A 202 K A 203 SITE *** BC5 11 K A 205 K A 209 K A 210 SITE *** BC6 12 DG A 1 DT A 9 DG A 15 K A 107 SITE *** BC6 12 K A 108 K A 201 K A 202 K A 203 SITE *** BC6 12 K A 204 K A 208 K A 209 K A 210 SITE *** BC7 6 DG A 2 DG A 5 DG A 11 DT A 13 SITE *** BC7 6 DG A 14 K A 104 SITE *** BC8 6 DG A 2 DT A 4 DG A 5 DG A 11 SITE *** BC8 6 DT A 13 DG A 14 SITE *** BC9 8 DG A 1 DG A 15 K A 107 K A 108 SITE *** BC9 8 K A 202 K A 203 K A 205 K A 210 SITE *** CC1 6 DT A 9 K A 107 K A 108 K A 203 SITE *** CC1 6 K A 204 K A 205 SITE *** CC2 9 DG A 1 DG A 15 K A 107 K A 108 SITE *** CC2 9 K A 202 K A 203 K A 204 K A 205 SITE *** CC2 9 K A 208 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 15 DG H22 : A 15 DG N2 : A 208 K K :(H bumps) USER MOD Single : A 1 DG O5' : rot 80:sc= 1.3 USER MOD Single : A 3 DT C7 :methyl -30:sc= 0 (180deg=-1.7!) USER MOD Single : A 4 DT C7 :methyl 150:sc= -0.756 (180deg=-0.756) USER MOD Single : A 7 DT C7 :methyl -30:sc= -0.417 (180deg=-4.06!) USER MOD Single : A 9 DT C7 :methyl -30:sc= -0.467! (180deg=-2.05!) USER MOD Single : A 12 DT C7 :methyl 150:sc= -2.71! (180deg=-2.71!) USER MOD Single : A 13 DT C7 :methyl -30:sc= -4.03! (180deg=-7.99!) 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0.00 C ATOM 74 C1' DT A 3 5.606 -8.764 -15.177 1.00 0.00 C ATOM 75 N1 DT A 3 5.917 -7.733 -16.110 1.00 0.00 N ATOM 76 C2 DT A 3 4.950 -6.685 -16.096 1.00 0.00 C ATOM 77 O2 DT A 3 3.908 -6.594 -15.384 1.00 0.00 O ATOM 78 N3 DT A 3 5.165 -5.685 -16.962 1.00 0.00 N ATOM 79 C4 DT A 3 6.182 -5.557 -17.857 1.00 0.00 C ATOM 80 O4 DT A 3 6.218 -4.572 -18.579 1.00 0.00 O ATOM 81 C5 DT A 3 7.197 -6.646 -17.851 1.00 0.00 C ATOM 82 C7 DT A 3 8.381 -6.630 -18.817 1.00 0.00 C ATOM 83 C6 DT A 3 7.009 -7.701 -16.960 1.00 0.00 C ATOM 0 H5' DT A 3 9.531 -9.735 -13.806 1.00 0.00 H new ATOM 0 H5'' DT A 3 9.150 -10.730 -15.197 1.00 0.00 H new ATOM 0 H4' DT A 3 7.338 -10.749 -13.706 1.00 0.00 H new ATOM 0 H3' DT A 3 7.717 -7.680 -13.842 1.00 0.00 H new ATOM 0 H2' DT A 3 4.974 -8.827 -13.100 1.00 0.00 H new ATOM 0 H2'' DT A 3 5.366 -7.217 -13.671 1.00 0.00 H new ATOM 0 H1' DT A 3 4.592 -9.128 -15.342 1.00 0.00 H new ATOM 0 H3 DT A 3 4.483 -4.927 -16.949 1.00 0.00 H new ATOM 0 H71 DT A 3 8.093 -6.120 -19.737 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0.00 C ATOM 112 O4 DT A 4 13.288 -9.256 -7.315 1.00 0.00 O ATOM 113 C5 DT A 4 11.192 -9.725 -8.394 1.00 0.00 C ATOM 114 C7 DT A 4 11.808 -10.088 -9.759 1.00 0.00 C ATOM 115 C6 DT A 4 9.867 -9.796 -8.361 1.00 0.00 C ATOM 0 H5' DT A 4 5.337 -10.239 -10.577 1.00 0.00 H new ATOM 0 H5'' DT A 4 4.023 -9.336 -9.850 1.00 0.00 H new ATOM 0 H4' DT A 4 5.212 -10.442 -8.090 1.00 0.00 H new ATOM 0 H3' DT A 4 5.187 -7.489 -8.231 1.00 0.00 H new ATOM 0 H2' DT A 4 7.602 -7.503 -8.058 1.00 0.00 H new ATOM 0 H2'' DT A 4 7.168 -7.630 -6.365 1.00 0.00 H new ATOM 0 H1' DT A 4 7.549 -10.088 -6.374 1.00 0.00 H new ATOM 0 H3 DT A 4 11.848 -8.693 -5.304 1.00 0.00 H new ATOM 0 H71 DT A 4 11.186 -10.835 -10.252 1.00 0.00 H new ATOM 0 H72 DT A 4 11.865 -9.195 -10.381 1.00 0.00 H new ATOM 0 H73 DT A 4 12.810 -10.491 -9.610 1.00 0.00 H new ATOM 0 H6 DT A 4 9.306 -10.122 -9.224 1.00 0.00 H new ATOM 128 P DG A 5 4.193 -7.146 -5.859 1.00 0.00 P ATOM 129 OP1 DG A 5 2.747 -6.919 -5.941 1.00 0.00 O ATOM 130 OP2 DG A 5 5.143 -6.098 -6.259 1.00 0.00 O ATOM 131 O5' DG A 5 4.417 -7.525 -4.277 1.00 0.00 O ATOM 132 C5' DG A 5 3.423 -7.410 -3.213 1.00 0.00 C ATOM 133 C4' DG A 5 3.639 -6.115 -2.301 1.00 0.00 C ATOM 134 O4' DG A 5 4.965 -6.227 -1.694 1.00 0.00 O ATOM 135 C3' DG A 5 3.632 -4.764 -3.101 1.00 0.00 C ATOM 136 O3' DG A 5 3.238 -3.686 -2.182 1.00 0.00 O ATOM 137 C2' DG A 5 4.982 -4.725 -3.447 1.00 0.00 C ATOM 138 C1' DG A 5 5.654 -5.038 -2.155 1.00 0.00 C ATOM 139 N9 DG A 5 7.094 -5.377 -2.240 1.00 0.00 N ATOM 140 C8 DG A 5 7.960 -5.587 -1.188 1.00 0.00 C ATOM 141 N7 DG A 5 9.185 -5.777 -1.544 1.00 0.00 N ATOM 142 C5 DG A 5 9.117 -5.689 -2.908 1.00 0.00 C ATOM 143 C6 DG A 5 10.147 -5.804 -3.874 1.00 0.00 C ATOM 144 O6 DG A 5 11.378 -6.015 -3.760 1.00 0.00 O ATOM 145 N1 DG A 5 9.690 -5.645 -5.168 1.00 0.00 N ATOM 146 C2 DG A 5 8.401 -5.397 -5.490 1.00 0.00 C ATOM 147 N2 DG A 5 8.085 -5.254 -6.730 1.00 0.00 N ATOM 148 N3 DG A 5 7.422 -5.287 -4.626 1.00 0.00 N ATOM 149 C4 DG A 5 7.875 -5.442 -3.361 1.00 0.00 C ATOM 0 H5' DG A 5 3.463 -8.301 -2.586 1.00 0.00 H new ATOM 0 H5'' DG A 5 2.427 -7.376 -3.655 1.00 0.00 H new ATOM 0 H4' DG A 5 2.816 -6.087 -1.587 1.00 0.00 H new ATOM 0 H3' DG A 5 2.956 -4.669 -3.951 1.00 0.00 H new ATOM 0 H2' DG A 5 5.225 -5.456 -4.218 1.00 0.00 H new ATOM 0 H2'' DG A 5 5.275 -3.748 -3.831 1.00 0.00 H new ATOM 0 H1' DG A 5 5.606 -4.156 -1.517 1.00 0.00 H new ATOM 0 H8 DG A 5 7.641 -5.592 -0.156 1.00 0.00 H new ATOM 0 H1 DG A 5 10.367 -5.719 -5.927 1.00 0.00 H new ATOM 0 H21 DG A 5 7.117 -5.066 -6.991 1.00 0.00 H new ATOM 0 H22 DG A 5 8.803 -5.328 -7.451 1.00 0.00 H new ATOM 161 P DG A 6 2.968 -2.104 -2.488 1.00 0.00 P ATOM 162 OP1 DG A 6 1.639 -2.204 -3.144 1.00 0.00 O ATOM 163 OP2 DG A 6 4.104 -1.624 -3.319 1.00 0.00 O ATOM 164 O5' DG A 6 2.718 -1.422 -1.093 1.00 0.00 O ATOM 165 C5' DG A 6 3.461 -0.359 -0.528 1.00 0.00 C ATOM 166 C4' DG A 6 4.850 -0.804 -0.071 1.00 0.00 C ATOM 167 O4' DG A 6 5.665 -1.177 -1.203 1.00 0.00 O ATOM 168 C3' DG A 6 5.538 0.354 0.689 1.00 0.00 C ATOM 169 O3' DG A 6 6.059 0.104 1.923 1.00 0.00 O ATOM 170 C2' DG A 6 6.656 0.625 -0.388 1.00 0.00 C ATOM 171 C1' DG A 6 7.002 -0.735 -0.900 1.00 0.00 C ATOM 172 N9 DG A 6 7.755 -0.993 -2.181 1.00 0.00 N ATOM 173 C8 DG A 6 7.277 -1.146 -3.425 1.00 0.00 C ATOM 174 N7 DG A 6 8.228 -1.384 -4.337 1.00 0.00 N ATOM 175 C5 DG A 6 9.351 -1.359 -3.549 1.00 0.00 C ATOM 176 C6 DG A 6 10.721 -1.557 -3.962 1.00 0.00 C ATOM 177 O6 DG A 6 11.192 -1.811 -5.106 1.00 0.00 O ATOM 178 N1 DG A 6 11.568 -1.479 -2.946 1.00 0.00 N ATOM 179 C2 DG A 6 11.212 -1.251 -1.648 1.00 0.00 C ATOM 180 N2 DG A 6 12.259 -1.163 -0.778 1.00 0.00 N ATOM 181 N3 DG A 6 9.979 -1.090 -1.240 1.00 0.00 N ATOM 182 C4 DG A 6 9.079 -1.150 -2.238 1.00 0.00 C ATOM 0 H5' DG A 6 2.915 0.052 0.321 1.00 0.00 H new ATOM 0 H5'' DG A 6 3.561 0.442 -1.261 1.00 0.00 H new ATOM 0 H4' DG A 6 4.739 -1.669 0.583 1.00 0.00 H new ATOM 0 H3' DG A 6 4.856 1.155 0.973 1.00 0.00 H new ATOM 0 H2' DG A 6 6.292 1.272 -1.187 1.00 0.00 H new ATOM 0 H2'' DG A 6 7.523 1.118 0.052 1.00 0.00 H new ATOM 0 H1' DG A 6 7.677 -1.177 -0.167 1.00 0.00 H new ATOM 0 H8 DG A 6 6.226 -1.083 -3.668 1.00 0.00 H new ATOM 0 H1 DG A 6 12.560 -1.598 -3.149 1.00 0.00 H new ATOM 0 H21 DG A 6 12.086 -0.994 0.213 1.00 0.00 H new ATOM 0 H22 DG A 6 13.215 -1.266 -1.118 1.00 0.00 H new ATOM 194 P DT A 7 5.198 -0.350 3.232 1.00 0.00 P ATOM 195 OP1 DT A 7 4.625 -1.670 2.887 1.00 0.00 O ATOM 196 OP2 DT A 7 4.280 0.752 3.562 1.00 0.00 O ATOM 197 O5' DT A 7 6.263 -0.459 4.388 1.00 0.00 O ATOM 198 C5' DT A 7 7.064 -1.627 4.575 1.00 0.00 C ATOM 199 C4' DT A 7 8.497 -1.373 4.215 1.00 0.00 C ATOM 200 O4' DT A 7 9.361 -2.541 4.536 1.00 0.00 O ATOM 201 C3' DT A 7 8.681 -1.232 2.750 1.00 0.00 C ATOM 202 O3' DT A 7 9.013 0.062 2.327 1.00 0.00 O ATOM 203 C2' DT A 7 9.550 -2.300 2.428 1.00 0.00 C ATOM 204 C1' DT A 7 10.449 -2.519 3.608 1.00 0.00 C ATOM 205 N1 DT A 7 11.380 -3.650 3.631 1.00 0.00 N ATOM 206 C2 DT A 7 12.155 -3.809 2.497 1.00 0.00 C ATOM 207 O2 DT A 7 12.074 -3.024 1.505 1.00 0.00 O ATOM 208 N3 DT A 7 13.005 -4.913 2.541 1.00 0.00 N ATOM 209 C4 DT A 7 13.130 -5.804 3.573 1.00 0.00 C ATOM 210 O4 DT A 7 13.948 -6.734 3.565 1.00 0.00 O ATOM 211 C5 DT A 7 12.238 -5.513 4.696 1.00 0.00 C ATOM 212 C7 DT A 7 12.342 -6.463 5.839 1.00 0.00 C ATOM 213 C6 DT A 7 11.451 -4.526 4.732 1.00 0.00 C ATOM 0 H5' DT A 7 6.673 -2.440 3.963 1.00 0.00 H new ATOM 0 H5'' DT A 7 7.000 -1.951 5.614 1.00 0.00 H new ATOM 0 H4' DT A 7 8.760 -0.473 4.772 1.00 0.00 H new ATOM 0 H3' DT A 7 7.762 -1.324 2.171 1.00 0.00 H new ATOM 0 H2' DT A 7 8.982 -3.203 2.206 1.00 0.00 H new ATOM 0 H2'' DT A 7 10.135 -2.064 1.539 1.00 0.00 H new ATOM 0 H1' DT A 7 11.259 -1.802 3.745 1.00 0.00 H new ATOM 0 H3 DT A 7 13.592 -5.073 1.723 1.00 0.00 H new ATOM 0 H71 DT A 7 12.630 -7.447 5.469 1.00 0.00 H new ATOM 0 H72 DT A 7 13.094 -6.105 6.542 1.00 0.00 H new ATOM 0 H73 DT A 7 11.378 -6.533 6.343 1.00 0.00 H new ATOM 0 H6 DT A 7 10.835 -4.354 5.603 1.00 0.00 H new ATOM 226 P DG A 8 10.549 0.725 2.271 1.00 0.00 P ATOM 227 OP1 DG A 8 11.373 -0.003 1.242 1.00 0.00 O ATOM 228 OP2 DG A 8 11.087 0.719 3.632 1.00 0.00 O ATOM 229 O5' DG A 8 10.258 2.154 1.664 1.00 0.00 O ATOM 230 C5' DG A 8 11.144 3.145 1.173 1.00 0.00 C ATOM 231 C4' DG A 8 11.838 2.668 -0.116 1.00 0.00 C ATOM 232 O4' DG A 8 10.908 2.149 -1.125 1.00 0.00 O ATOM 233 C3' DG A 8 12.569 3.834 -0.912 1.00 0.00 C ATOM 234 O3' DG A 8 12.795 5.102 -0.264 1.00 0.00 O ATOM 235 C2' DG A 8 11.639 3.976 -2.157 1.00 0.00 C ATOM 236 C1' DG A 8 11.203 2.545 -2.484 1.00 0.00 C ATOM 237 N9 DG A 8 9.879 2.309 -3.150 1.00 0.00 N ATOM 238 C8 DG A 8 8.615 2.509 -2.674 1.00 0.00 C ATOM 239 N7 DG A 8 7.656 2.141 -3.511 1.00 0.00 N ATOM 240 C5 DG A 8 8.368 1.686 -4.629 1.00 0.00 C ATOM 241 C6 DG A 8 7.901 1.186 -5.849 1.00 0.00 C ATOM 242 O6 DG A 8 6.749 1.087 -6.250 1.00 0.00 O ATOM 243 N1 DG A 8 8.967 0.864 -6.652 1.00 0.00 N ATOM 244 C2 DG A 8 10.300 1.001 -6.318 1.00 0.00 C ATOM 245 N2 DG A 8 11.157 0.602 -7.268 1.00 0.00 N ATOM 246 N3 DG A 8 10.790 1.474 -5.171 1.00 0.00 N ATOM 247 C4 DG A 8 9.724 1.791 -4.387 1.00 0.00 C ATOM 0 H5' DG A 8 11.893 3.377 1.930 1.00 0.00 H new ATOM 0 H5'' DG A 8 10.594 4.065 0.976 1.00 0.00 H new ATOM 0 H4' DG A 8 12.523 1.912 0.269 1.00 0.00 H new ATOM 0 H3' DG A 8 13.609 3.560 -1.088 1.00 0.00 H new ATOM 0 H2' DG A 8 10.780 4.611 -1.939 1.00 0.00 H new ATOM 0 H2'' DG A 8 12.167 4.430 -2.996 1.00 0.00 H new ATOM 0 H1' DG A 8 11.942 2.081 -3.138 1.00 0.00 H new ATOM 0 H8 DG A 8 8.414 2.930 -1.700 1.00 0.00 H new ATOM 0 H1 DG A 8 8.756 0.490 -7.577 1.00 0.00 H new ATOM 0 H21 DG A 8 12.162 0.667 -7.108 1.00 0.00 H new ATOM 0 H22 DG A 8 10.804 0.233 -8.151 1.00 0.00 H new ATOM 259 P DT A 9 14.063 5.112 0.774 1.00 0.00 P ATOM 260 OP1 DT A 9 13.693 4.357 2.012 1.00 0.00 O ATOM 261 OP2 DT A 9 14.570 6.537 0.818 1.00 0.00 O ATOM 262 O5' DT A 9 15.182 4.362 -0.022 1.00 0.00 O ATOM 263 C5' DT A 9 15.904 3.262 0.535 1.00 0.00 C ATOM 264 C4' DT A 9 16.740 2.421 -0.413 1.00 0.00 C ATOM 265 O4' DT A 9 15.781 1.829 -1.423 1.00 0.00 O ATOM 266 C3' DT A 9 17.881 3.128 -1.139 1.00 0.00 C ATOM 267 O3' DT A 9 19.050 2.348 -0.921 1.00 0.00 O ATOM 268 C2' DT A 9 17.274 2.978 -2.576 1.00 0.00 C ATOM 269 C1' DT A 9 16.575 1.637 -2.563 1.00 0.00 C ATOM 270 N1 DT A 9 15.845 1.227 -3.837 1.00 0.00 N ATOM 271 C2 DT A 9 14.402 1.363 -3.845 1.00 0.00 C ATOM 272 O2 DT A 9 13.688 1.833 -2.932 1.00 0.00 O ATOM 273 N3 DT A 9 13.811 0.972 -5.054 1.00 0.00 N ATOM 274 C4 DT A 9 14.374 0.492 -6.177 1.00 0.00 C ATOM 275 O4 DT A 9 13.705 0.242 -7.141 1.00 0.00 O ATOM 276 C5 DT A 9 15.796 0.395 -6.060 1.00 0.00 C ATOM 277 C7 DT A 9 16.671 -0.134 -7.263 1.00 0.00 C ATOM 278 C6 DT A 9 16.457 0.752 -4.942 1.00 0.00 C ATOM 0 H5' DT A 9 15.188 2.604 1.026 1.00 0.00 H new ATOM 0 H5'' DT A 9 16.564 3.651 1.311 1.00 0.00 H new ATOM 0 H4' DT A 9 17.256 1.682 0.200 1.00 0.00 H new ATOM 0 H3' DT A 9 18.169 4.146 -0.874 1.00 0.00 H new ATOM 0 H2' DT A 9 16.576 3.786 -2.797 1.00 0.00 H new ATOM 0 H2'' DT A 9 18.052 3.011 -3.339 1.00 0.00 H new ATOM 0 H1' DT A 9 17.241 0.775 -2.527 1.00 0.00 H new ATOM 0 H3 DT A 9 12.796 1.066 -5.087 1.00 0.00 H new ATOM 0 H71 DT A 9 16.089 -0.843 -7.852 1.00 0.00 H new ATOM 0 H72 DT A 9 16.967 0.704 -7.894 1.00 0.00 H new ATOM 0 H73 DT A 9 17.561 -0.629 -6.875 1.00 0.00 H new ATOM 0 H6 DT A 9 17.532 0.653 -4.929 1.00 0.00 H new ATOM 291 P DG A 10 20.131 1.978 -2.106 1.00 0.00 P ATOM 292 OP1 DG A 10 20.708 3.274 -2.559 1.00 0.00 O ATOM 293 OP2 DG A 10 19.434 1.145 -3.103 1.00 0.00 O ATOM 294 O5' DG A 10 21.338 1.059 -1.524 1.00 0.00 O ATOM 295 C5' DG A 10 21.339 -0.312 -1.124 1.00 0.00 C ATOM 296 C4' DG A 10 20.651 -0.537 0.276 1.00 0.00 C ATOM 297 O4' DG A 10 19.258 -0.187 0.288 1.00 0.00 O ATOM 298 C3' DG A 10 20.865 -2.112 0.611 1.00 0.00 C ATOM 299 O3' DG A 10 21.106 -2.444 1.969 1.00 0.00 O ATOM 300 C2' DG A 10 19.475 -2.445 0.274 1.00 0.00 C ATOM 301 C1' DG A 10 18.428 -1.397 0.672 1.00 0.00 C ATOM 302 N9 DG A 10 17.127 -1.480 0.022 1.00 0.00 N ATOM 303 C8 DG A 10 15.844 -1.433 0.486 1.00 0.00 C ATOM 304 N7 DG A 10 14.937 -1.608 -0.380 1.00 0.00 N ATOM 305 C5 DG A 10 15.621 -1.785 -1.540 1.00 0.00 C ATOM 306 C6 DG A 10 15.212 -2.030 -2.855 1.00 0.00 C ATOM 307 O6 DG A 10 14.093 -2.072 -3.313 1.00 0.00 O ATOM 308 N1 DG A 10 16.295 -2.160 -3.776 1.00 0.00 N ATOM 309 C2 DG A 10 17.586 -2.064 -3.421 1.00 0.00 C ATOM 310 N2 DG A 10 18.458 -2.285 -4.419 1.00 0.00 N ATOM 311 N3 DG A 10 17.987 -1.817 -2.155 1.00 0.00 N ATOM 312 C4 DG A 10 16.947 -1.708 -1.296 1.00 0.00 C ATOM 0 H5' DG A 10 22.367 -0.673 -1.082 1.00 0.00 H new ATOM 0 H5'' DG A 10 20.823 -0.907 -1.878 1.00 0.00 H new ATOM 0 H4' DG A 10 21.099 0.113 1.027 1.00 0.00 H new ATOM 0 H3' DG A 10 21.715 -2.588 0.123 1.00 0.00 H new ATOM 0 H2' DG A 10 19.410 -2.608 -0.802 1.00 0.00 H new ATOM 0 H2'' DG A 10 19.219 -3.389 0.755 1.00 0.00 H new ATOM 0 H1' DG A 10 18.067 -1.459 1.699 1.00 0.00 H new ATOM 0 H8 DG A 10 15.617 -1.257 1.527 1.00 0.00 H new ATOM 0 H1 DG A 10 16.076 -2.335 -4.757 1.00 0.00 H new ATOM 0 H21 DG A 10 19.461 -2.233 -4.241 1.00 0.00 H new ATOM 0 H22 DG A 10 18.117 -2.505 -5.355 1.00 0.00 H new ATOM 324 P DG A 11 21.287 -3.932 2.477 1.00 0.00 P ATOM 325 OP1 DG A 11 22.122 -3.907 3.738 1.00 0.00 O ATOM 326 OP2 DG A 11 21.846 -4.678 1.308 1.00 0.00 O ATOM 327 O5' DG A 11 19.830 -4.448 2.876 1.00 0.00 O ATOM 328 C5' DG A 11 18.979 -3.515 3.584 1.00 0.00 C ATOM 329 C4' DG A 11 17.612 -3.963 3.536 1.00 0.00 C ATOM 330 O4' DG A 11 17.235 -3.926 2.161 1.00 0.00 O ATOM 331 C3' DG A 11 17.442 -5.395 3.996 1.00 0.00 C ATOM 332 O3' DG A 11 16.141 -5.768 4.632 1.00 0.00 O ATOM 333 C2' DG A 11 17.362 -5.997 2.657 1.00 0.00 C ATOM 334 C1' DG A 11 16.495 -5.052 1.787 1.00 0.00 C ATOM 335 N9 DG A 11 16.338 -5.169 0.305 1.00 0.00 N ATOM 336 C8 DG A 11 17.281 -5.234 -0.733 1.00 0.00 C ATOM 337 N7 DG A 11 16.848 -5.300 -1.948 1.00 0.00 N ATOM 338 C5 DG A 11 15.476 -5.280 -1.721 1.00 0.00 C ATOM 339 C6 DG A 11 14.468 -5.348 -2.670 1.00 0.00 C ATOM 340 O6 DG A 11 14.623 -5.557 -3.850 1.00 0.00 O ATOM 341 N1 DG A 11 13.223 -5.281 -2.034 1.00 0.00 N ATOM 342 C2 DG A 11 13.007 -5.173 -0.712 1.00 0.00 C ATOM 343 N2 DG A 11 11.797 -5.087 -0.368 1.00 0.00 N ATOM 344 N3 DG A 11 13.972 -5.133 0.200 1.00 0.00 N ATOM 345 C4 DG A 11 15.166 -5.181 -0.385 1.00 0.00 C ATOM 0 H5' DG A 11 19.062 -2.524 3.138 1.00 0.00 H new ATOM 0 H5'' DG A 11 19.305 -3.426 4.620 1.00 0.00 H new ATOM 0 H4' DG A 11 17.014 -3.328 4.190 1.00 0.00 H new ATOM 0 H3' DG A 11 18.200 -5.663 4.732 1.00 0.00 H new ATOM 0 H2' DG A 11 18.357 -6.113 2.226 1.00 0.00 H new ATOM 0 H2'' DG A 11 16.918 -6.991 2.707 1.00 0.00 H new ATOM 0 H1' DG A 11 15.427 -5.179 1.963 1.00 0.00 H new ATOM 0 H8 DG A 11 18.340 -5.229 -0.521 1.00 0.00 H new ATOM 0 H1 DG A 11 12.398 -5.318 -2.633 1.00 0.00 H new ATOM 0 H21 DG A 11 11.552 -5.002 0.619 1.00 0.00 H new ATOM 0 H22 DG A 11 11.063 -5.102 -1.076 1.00 0.00 H new ATOM 357 P DT A 12 16.266 -7.052 5.607 1.00 0.00 P ATOM 358 OP1 DT A 12 15.015 -7.747 5.754 1.00 0.00 O ATOM 359 OP2 DT A 12 16.954 -6.569 6.872 1.00 0.00 O ATOM 360 O5' DT A 12 17.331 -8.049 4.917 1.00 0.00 O ATOM 361 C5' DT A 12 17.169 -9.264 4.239 1.00 0.00 C ATOM 362 C4' DT A 12 18.503 -9.792 3.558 1.00 0.00 C ATOM 363 O4' DT A 12 19.479 -9.958 4.641 1.00 0.00 O ATOM 364 C3' DT A 12 19.222 -8.782 2.645 1.00 0.00 C ATOM 365 O3' DT A 12 18.605 -8.970 1.362 1.00 0.00 O ATOM 366 C2' DT A 12 20.776 -9.295 2.745 1.00 0.00 C ATOM 367 C1' DT A 12 20.724 -9.280 4.300 1.00 0.00 C ATOM 368 N1 DT A 12 20.773 -7.964 5.023 1.00 0.00 N ATOM 369 C2 DT A 12 21.511 -6.936 4.532 1.00 0.00 C ATOM 370 O2 DT A 12 22.143 -6.978 3.454 1.00 0.00 O ATOM 371 N3 DT A 12 21.511 -5.756 5.269 1.00 0.00 N ATOM 372 C4 DT A 12 20.872 -5.461 6.427 1.00 0.00 C ATOM 373 O4 DT A 12 20.904 -4.392 6.984 1.00 0.00 O ATOM 374 C5 DT A 12 20.114 -6.612 6.869 1.00 0.00 C ATOM 375 C7 DT A 12 19.368 -6.529 8.173 1.00 0.00 C ATOM 376 C6 DT A 12 20.086 -7.784 6.180 1.00 0.00 C ATOM 0 H5' DT A 12 16.402 -9.144 3.473 1.00 0.00 H new ATOM 0 H5'' DT A 12 16.806 -10.016 4.939 1.00 0.00 H new ATOM 0 H4' DT A 12 18.210 -10.670 2.982 1.00 0.00 H new ATOM 0 H3' DT A 12 19.172 -7.718 2.877 1.00 0.00 H new ATOM 0 H2' DT A 12 20.957 -10.277 2.308 1.00 0.00 H new ATOM 0 H2'' DT A 12 21.506 -8.613 2.310 1.00 0.00 H new ATOM 0 H1' DT A 12 21.649 -9.751 4.634 1.00 0.00 H new ATOM 0 H3 DT A 12 22.076 -5.001 4.880 1.00 0.00 H new ATOM 0 H71 DT A 12 18.484 -7.166 8.128 1.00 0.00 H new ATOM 0 H72 DT A 12 20.015 -6.863 8.984 1.00 0.00 H new ATOM 0 H73 DT A 12 19.064 -5.498 8.353 1.00 0.00 H new ATOM 0 H6 DT A 12 19.496 -8.601 6.567 1.00 0.00 H new ATOM 389 P DT A 13 18.988 -8.192 -0.010 1.00 0.00 P ATOM 390 OP1 DT A 13 19.450 -6.901 0.444 1.00 0.00 O ATOM 391 OP2 DT A 13 17.838 -8.287 -0.887 1.00 0.00 O ATOM 392 O5' DT A 13 20.282 -8.959 -0.693 1.00 0.00 O ATOM 393 C5' DT A 13 20.467 -10.392 -0.771 1.00 0.00 C ATOM 394 C4' DT A 13 19.801 -11.038 -2.024 1.00 0.00 C ATOM 395 O4' DT A 13 18.384 -10.956 -1.982 1.00 0.00 O ATOM 396 C3' DT A 13 20.420 -10.398 -3.280 1.00 0.00 C ATOM 397 O3' DT A 13 20.826 -11.496 -4.149 1.00 0.00 O ATOM 398 C2' DT A 13 19.224 -9.647 -3.715 1.00 0.00 C ATOM 399 C1' DT A 13 18.036 -10.598 -3.389 1.00 0.00 C ATOM 400 N1 DT A 13 16.651 -9.986 -3.592 1.00 0.00 N ATOM 401 C2 DT A 13 16.121 -9.945 -4.899 1.00 0.00 C ATOM 402 O2 DT A 13 16.768 -10.382 -5.867 1.00 0.00 O ATOM 403 N3 DT A 13 14.878 -9.354 -5.054 1.00 0.00 N ATOM 404 C4 DT A 13 14.162 -8.808 -3.953 1.00 0.00 C ATOM 405 O4 DT A 13 13.029 -8.360 -4.155 1.00 0.00 O ATOM 406 C5 DT A 13 14.791 -8.880 -2.694 1.00 0.00 C ATOM 407 C7 DT A 13 14.060 -8.318 -1.491 1.00 0.00 C ATOM 408 C6 DT A 13 16.009 -9.468 -2.523 1.00 0.00 C ATOM 0 H5' DT A 13 20.056 -10.853 0.127 1.00 0.00 H new ATOM 0 H5'' DT A 13 21.534 -10.612 -0.782 1.00 0.00 H new ATOM 0 H4' DT A 13 20.004 -12.109 -2.045 1.00 0.00 H new ATOM 0 H3' DT A 13 21.308 -9.769 -3.209 1.00 0.00 H new ATOM 0 H2' DT A 13 19.133 -8.700 -3.183 1.00 0.00 H new ATOM 0 H2'' DT A 13 19.266 -9.413 -4.779 1.00 0.00 H new ATOM 0 H1' DT A 13 17.936 -11.455 -4.055 1.00 0.00 H new ATOM 0 H3 DT A 13 14.464 -9.309 -5.985 1.00 0.00 H new ATOM 0 H71 DT A 13 13.419 -7.495 -1.807 1.00 0.00 H new ATOM 0 H72 DT A 13 13.451 -9.100 -1.038 1.00 0.00 H new ATOM 0 H73 DT A 13 14.784 -7.954 -0.762 1.00 0.00 H new ATOM 0 H6 DT A 13 16.456 -9.519 -1.541 1.00 0.00 H new ATOM 421 P DG A 14 22.139 -11.637 -5.048 1.00 0.00 P ATOM 422 OP1 DG A 14 22.370 -13.076 -5.140 1.00 0.00 O ATOM 423 OP2 DG A 14 23.164 -10.789 -4.414 1.00 0.00 O ATOM 424 O5' DG A 14 21.683 -11.099 -6.507 1.00 0.00 O ATOM 425 C5' DG A 14 22.475 -11.152 -7.655 1.00 0.00 C ATOM 426 C4' DG A 14 22.382 -9.846 -8.465 1.00 0.00 C ATOM 427 O4' DG A 14 20.943 -9.538 -8.713 1.00 0.00 O ATOM 428 C3' DG A 14 22.942 -8.674 -7.625 1.00 0.00 C ATOM 429 O3' DG A 14 23.351 -7.604 -8.507 1.00 0.00 O ATOM 430 C2' DG A 14 21.605 -8.318 -6.956 1.00 0.00 C ATOM 431 C1' DG A 14 20.573 -8.300 -8.095 1.00 0.00 C ATOM 432 N9 DG A 14 19.101 -8.225 -7.824 1.00 0.00 N ATOM 433 C8 DG A 14 18.061 -8.718 -8.522 1.00 0.00 C ATOM 434 N7 DG A 14 16.950 -8.343 -8.018 1.00 0.00 N ATOM 435 C5 DG A 14 17.215 -7.611 -6.959 1.00 0.00 C ATOM 436 C6 DG A 14 16.318 -7.005 -6.121 1.00 0.00 C ATOM 437 O6 DG A 14 15.085 -6.962 -6.138 1.00 0.00 O ATOM 438 N1 DG A 14 16.974 -6.323 -5.130 1.00 0.00 N ATOM 439 C2 DG A 14 18.320 -6.269 -5.010 1.00 0.00 C ATOM 440 N2 DG A 14 18.862 -5.614 -3.974 1.00 0.00 N ATOM 441 N3 DG A 14 19.175 -6.828 -5.805 1.00 0.00 N ATOM 442 C4 DG A 14 18.533 -7.492 -6.775 1.00 0.00 C ATOM 0 H5' DG A 14 22.161 -11.990 -8.277 1.00 0.00 H new ATOM 0 H5'' DG A 14 23.512 -11.334 -7.375 1.00 0.00 H new ATOM 0 H4' DG A 14 22.939 -9.965 -9.394 1.00 0.00 H new ATOM 0 H3' DG A 14 23.798 -8.867 -6.978 1.00 0.00 H new ATOM 0 H2' DG A 14 21.338 -9.052 -6.195 1.00 0.00 H new ATOM 0 H2'' DG A 14 21.659 -7.349 -6.459 1.00 0.00 H new ATOM 0 H1' DG A 14 20.633 -7.364 -8.651 1.00 0.00 H new ATOM 0 H8 DG A 14 18.154 -9.348 -9.394 1.00 0.00 H new ATOM 0 H1 DG A 14 16.412 -5.825 -4.440 1.00 0.00 H new ATOM 0 H21 DG A 14 19.876 -5.567 -3.874 1.00 0.00 H new ATOM 0 H22 DG A 14 18.260 -5.162 -3.285 1.00 0.00 H new ATOM 454 P DG A 15 24.013 -6.224 -7.884 1.00 0.00 P ATOM 455 OP1 DG A 15 25.294 -6.629 -7.271 1.00 0.00 O ATOM 456 OP2 DG A 15 22.984 -5.511 -7.131 1.00 0.00 O ATOM 457 O5' DG A 15 24.259 -5.434 -9.278 1.00 0.00 O ATOM 458 C5' DG A 15 23.211 -4.922 -10.090 1.00 0.00 C ATOM 459 C4' DG A 15 22.035 -5.834 -10.432 1.00 0.00 C ATOM 460 O4' DG A 15 21.174 -5.750 -9.212 1.00 0.00 O ATOM 461 C3' DG A 15 21.106 -5.448 -11.598 1.00 0.00 C ATOM 462 O3' DG A 15 20.403 -6.586 -12.083 1.00 0.00 O ATOM 463 C2' DG A 15 20.167 -4.572 -10.792 1.00 0.00 C ATOM 464 C1' DG A 15 19.819 -5.487 -9.600 1.00 0.00 C ATOM 465 N9 DG A 15 19.029 -4.785 -8.587 1.00 0.00 N ATOM 466 C8 DG A 15 19.501 -4.248 -7.450 1.00 0.00 C ATOM 467 N7 DG A 15 18.537 -3.687 -6.711 1.00 0.00 N ATOM 468 C5 DG A 15 17.405 -3.869 -7.397 1.00 0.00 C ATOM 469 C6 DG A 15 16.072 -3.470 -7.077 1.00 0.00 C ATOM 470 O6 DG A 15 15.594 -2.889 -6.100 1.00 0.00 O ATOM 471 N1 DG A 15 15.193 -3.845 -8.077 1.00 0.00 N ATOM 472 C2 DG A 15 15.507 -4.496 -9.220 1.00 0.00 C ATOM 473 N2 DG A 15 14.473 -4.669 -9.994 1.00 0.00 N ATOM 474 N3 DG A 15 16.769 -4.890 -9.512 1.00 0.00 N ATOM 475 C4 DG A 15 17.667 -4.540 -8.559 1.00 0.00 C ATOM 0 H5' DG A 15 23.653 -4.588 -11.028 1.00 0.00 H new ATOM 0 H5'' DG A 15 22.810 -4.038 -9.594 1.00 0.00 H new ATOM 0 H4' DG A 15 22.467 -6.789 -10.731 1.00 0.00 H new ATOM 0 H3' DG A 15 21.579 -5.010 -12.477 1.00 0.00 H new ATOM 0 H2' DG A 15 20.647 -3.648 -10.470 1.00 0.00 H new ATOM 0 H2'' DG A 15 19.282 -4.290 -11.362 1.00 0.00 H new ATOM 0 HO3' DG A 15 19.818 -6.318 -12.822 1.00 0.00 H new ATOM 0 H1' DG A 15 19.198 -6.363 -9.787 1.00 0.00 H new ATOM 0 H8 DG A 15 20.542 -4.267 -7.164 1.00 0.00 H new ATOM 0 H1 DG A 15 14.211 -3.607 -7.939 1.00 0.00 H new ATOM 0 H21 DG A 15 14.580 -5.148 -10.888 1.00 0.00 H new TER 487 DG A 15 HETATM 488 K K A 101 13.311 -6.554 -4.859 1.00 0.00 K HETATM 489 K K A 102 13.299 -6.449 -4.866 1.00 0.00 K HETATM 490 K K A 103 13.324 -6.217 -4.516 1.00 0.00 K HETATM 491 K K A 104 13.571 -6.001 -4.839 1.00 0.00 K HETATM 492 K K A 105 13.309 -6.555 -4.866 1.00 0.00 K HETATM 493 K K A 106 13.399 -6.670 -4.870 1.00 0.00 K HETATM 494 K K A 107 15.554 -1.321 -9.989 1.00 0.00 K HETATM 495 K K A 108 15.131 -1.125 -9.639 1.00 0.00 K HETATM 496 K K A 109 13.440 -6.651 -4.871 1.00 0.00 K HETATM 497 K K A 110 13.379 -6.715 -4.855 1.00 0.00 K HETATM 498 K K A 201 16.658 -1.010 -9.343 1.00 0.00 K HETATM 499 K K A 202 12.662 -2.459 -9.710 1.00 0.00 K HETATM 500 K K A 203 15.321 -1.559 -9.801 1.00 0.00 K HETATM 501 K K A 204 15.758 -1.910 -7.993 1.00 0.00 K HETATM 502 K K A 205 14.436 -1.724 -9.154 1.00 0.00 K HETATM 503 K K A 206 13.451 -6.665 -4.163 1.00 0.00 K HETATM 504 K K A 207 13.221 -6.416 -4.729 1.00 0.00 K HETATM 505 K K A 208 12.987 -2.689 -10.576 1.00 0.00 K HETATM 506 K K A 209 16.651 -0.289 -9.654 1.00 0.00 K HETATM 507 K K A 210 12.987 -1.724 -10.222 1.00 0.00 K CONECT 9 499 505 507 CONECT 11 494 495 500 502 CONECT 14 495 499 500 501 CONECT 14 502 505 507 CONECT 15 499 507 CONECT 18 499 CONECT 47 488 489 490 491 CONECT 47 492 493 496 497 CONECT 47 503 504 CONECT 48 488 489 490 491 CONECT 48 492 493 496 497 CONECT 48 504 CONECT 110 488 489 492 493 CONECT 110 496 497 503 504 CONECT 112 488 492 493 496 CONECT 112 497 CONECT 144 488 489 490 491 CONECT 144 492 493 496 497 CONECT 144 503 504 CONECT 145 489 504 CONECT 275 495 500 501 502 CONECT 340 488 489 490 491 CONECT 340 492 493 496 497 CONECT 340 503 504 CONECT 341 488 489 490 491 CONECT 341 492 493 496 497 CONECT 341 503 504 CONECT 403 488 489 490 491 CONECT 403 492 493 496 497 CONECT 403 503 504 CONECT 405 488 489 490 491 CONECT 405 492 493 496 497 CONECT 405 503 504 CONECT 437 488 489 490 491 CONECT 437 492 493 496 497 CONECT 437 503 504 CONECT 438 488 489 490 491 CONECT 438 492 493 496 497 CONECT 438 503 CONECT 467 501 CONECT 470 501 502 CONECT 471 494 495 498 499 CONECT 471 500 501 502 505 CONECT 473 494 495 499 500 CONECT 473 501 502 505 507 CONECT 474 500 501 CONECT 488 47 48 110 112 CONECT 488 144 340 341 403 CONECT 488 405 437 438 CONECT 489 47 48 110 144 CONECT 489 145 340 341 403 CONECT 489 405 437 438 CONECT 490 47 48 144 340 CONECT 490 341 403 405 437 CONECT 490 438 CONECT 491 47 48 144 340 CONECT 491 341 403 405 437 CONECT 491 438 CONECT 492 47 48 110 112 CONECT 492 144 340 341 403 CONECT 492 405 437 438 CONECT 493 47 48 110 112 CONECT 493 144 340 341 403 CONECT 493 405 437 438 CONECT 494 11 471 473 499 CONECT 494 501 502 505 506 CONECT 494 507 CONECT 495 11 14 275 471 CONECT 495 473 498 499 501 CONECT 495 505 506 507 CONECT 496 47 48 110 112 CONECT 496 144 340 341 403 CONECT 496 405 437 438 CONECT 497 47 48 110 112 CONECT 497 144 340 341 403 CONECT 497 405 437 438 CONECT 498 471 495 500 501 CONECT 498 502 CONECT 499 9 14 15 18 CONECT 499 471 473 494 495 CONECT 499 500 501 502 CONECT 500 11 14 275 471 CONECT 500 473 474 498 499 CONECT 500 501 505 506 507 CONECT 501 14 275 467 470 CONECT 501 471 473 474 494 CONECT 501 495 498 499 500 CONECT 501 502 506 507 CONECT 502 11 14 275 470 CONECT 502 471 473 494 498 CONECT 502 499 501 505 506 CONECT 502 507 CONECT 503 47 110 144 340 CONECT 503 341 403 405 437 CONECT 503 438 CONECT 504 47 48 110 144 CONECT 504 145 340 341 403 CONECT 504 405 437 CONECT 505 9 14 471 473 CONECT 505 494 495 500 502 CONECT 506 494 495 500 501 CONECT 506 502 CONECT 507 9 14 15 473 CONECT 507 494 495 500 501 CONECT 507 502 END