HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB01 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION: V. STRUCTURE OF TWO AMINOACRIDINE-DINUCLEOSIDE TITLE 3 MONOPHOSPHATE CRYSTALLINE COMPLEXES, PROFLAVINE-5- TITLE 4 IODOCYTIDYLYL (3'-5') GUANOSINE AND ACRIDINE ORANGE-5- TITLE 5 IODOCYTIDYLYL (3'-5') GUANOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*(I)CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG, KEYWDS 2 MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR B.S.REDDY,T.P.SESHADRI,T.D.SAKORE,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH B.S.REDDY,T.P.SESHADRI,T.D.SAKORE,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION: V. STRUCTURE OF TWO JRNL TITL 3 AMINOACRIDINE-DINUCLEOSIDE MONOPHOSPHATE JRNL TITL 4 CRYSTALLINE COMPLEXES, PROFLAVINE-5-IODOCYTIDYLYL JRNL TITL 5 (3'-5') GUANOSINE AND ACRIDINE JRNL TITL 6 ORANGE-5-IODOCYTIDYLYL (3'-5') GUANOSINE JRNL REF J.MOL.BIOL. V. 135 787 1979 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH T.P.SESHADRI,T.D.SAKORE,H.M.SOBELL REMARK 1 TITL STUDIES OF MUTAGEN-NUCLEIC ACID INTERCALATIVE REMARK 1 TITL 2 BINDING: STRUCTURES OF PROFLAVINE: 5-IODOCYTIDYLYL REMARK 1 TITL 3 (3'-5') GUANOSINE AND ACRIDINE ORANGE: REMARK 1 TITL 4 5-IODOCYTIDYLYL (3'-5') GUANOSINE CRYSTALLINE REMARK 1 TITL 5 COMPLEXES. REMARK 1 REF PRESENTED AT THE ACA REMARK 1 REF 2 MEETING MICHIGAN STATE REMARK 1 REF 3 UNIVERSITY EAST LANSING, REMARK 1 REF 4 MICHIGAN, AUGUST 7-12, 1977 REMARK 2 REMARK 2 RESOLUTION. 1.1 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 2260 REMARK 3 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.175 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 80 REMARK 3 HETEROGEN ATOMS : 42 REMARK 3 SOLVENT ATOMS : 24 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 BOND ANGLES (DEGREES) : NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 101 REMARK 101 RESIDUE +C A 1 HAS IDO BONDED TO C5. REMARK 101 RESIDUE +C B 3 HAS IDO BONDED TO C5. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. REMARK 106 REMARK 106 ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARK 106 REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK REMARK 106 HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON REMARK 106 *CONECT* RECORDS IN THIS ENTRY. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : PICKER FACS-1 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2260 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.100 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.500 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: MPD REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,1/2+Y,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 9.82000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 2 CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 SEQRES 1 A 2 +C G SEQRES 1 B 2 +C G MODRES +C A 1 C CYTOSINE MODIFIED WITH I MODRES +C B 3 C CYTOSINE MODIFIED WITH I FTNOTE 1 THESE CARBONS IN THE DRUG ARE DISORDERED. HET AO 5 20 HET AO 6 20 HET IDO A 1 1 HET IDO B 3 1 HETNAM AO ACRIDINE ORANGE HETNAM IDO IODO GROUP FORMUL 3 AO 2(C17 H20 N3 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *24(H2 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 14.360 19.640 20.670 90.00 102.50 90.00 P 1 21 1 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.069638 0.000000 0.015438 0.00000 SCALE2 0.000000 0.050916 0.000000 0.00000 SCALE3 0.000000 0.000000 0.049554 0.00000 ATOM 1 O5* +C A 1 13.055 9.569 11.844 1.00 0.90 O ATOM 2 C5* +C A 1 13.547 10.863 12.229 1.00 5.70 C ATOM 3 C4* +C A 1 13.306 11.878 11.103 1.00 5.50 C ATOM 4 O4* +C A 1 13.918 11.391 9.878 1.00 8.20 O ATOM 5 C3* +C A 1 11.845 11.929 10.578 1.00 3.90 C ATOM 6 O3* +C A 1 10.908 12.748 11.329 1.00 4.60 O ATOM 7 C2* +C A 1 12.011 12.517 9.234 1.00 9.20 C ATOM 8 O2* +C A 1 12.094 13.921 9.495 1.00 9.40 O ATOM 9 C1* +C A 1 13.226 11.764 8.756 1.00 0.80 C ATOM 10 N1 +C A 1 12.906 10.558 7.983 1.00 2.20 N ATOM 11 C2 +C A 1 12.615 10.639 6.653 1.00 2.50 C ATOM 12 O2 +C A 1 12.587 11.741 6.086 1.00 7.80 O ATOM 13 N3 +C A 1 12.336 9.578 5.876 1.00 2.70 N ATOM 14 C4 +C A 1 12.382 8.378 6.512 1.00 1.70 C ATOM 15 N4 +C A 1 12.105 7.357 5.683 1.00 5.10 N ATOM 16 C5 +C A 1 12.689 8.268 7.882 1.00 4.50 C ATOM 17 C6 +C A 1 12.933 9.337 8.577 1.00 1.50 C ATOM 18 P G A 2 9.305 12.397 11.616 1.00 9.00 P ATOM 19 O1P G A 2 8.828 13.383 12.562 1.00 0.50 O ATOM 20 O2P G A 2 9.368 10.996 12.090 1.00 2.80 O ATOM 21 O5* G A 2 8.745 12.467 10.118 1.00 8.90 O ATOM 22 C5* G A 2 8.693 13.730 9.452 1.00 1.90 C ATOM 23 C4* G A 2 7.271 13.999 8.964 1.00 6.90 C ATOM 24 O4* G A 2 7.008 12.874 8.094 1.00 6.40 O ATOM 25 C3* G A 2 6.214 14.003 10.038 1.00 6.40 C ATOM 26 O3* G A 2 5.064 14.873 10.009 1.00 2.70 O ATOM 27 C2* G A 2 5.442 12.709 9.737 1.00 0.80 C ATOM 28 O2* G A 2 4.081 12.605 10.159 1.00 1.10 O ATOM 29 C1* G A 2 5.738 12.326 8.272 1.00 6.50 C ATOM 30 N9 G A 2 5.705 10.892 7.769 1.00 4.10 N ATOM 31 C8 G A 2 5.856 9.710 8.355 1.00 4.30 C ATOM 32 N7 G A 2 5.573 8.759 7.509 1.00 5.60 N ATOM 33 C5 G A 2 5.234 9.349 6.316 1.00 6.10 C ATOM 34 C6 G A 2 4.856 8.824 5.106 1.00 2.40 C ATOM 35 O6 G A 2 4.738 7.626 4.797 1.00 5.20 O ATOM 36 N1 G A 2 4.572 9.826 4.109 1.00 1.80 N ATOM 37 C2 G A 2 4.664 11.199 4.300 1.00 1.70 C ATOM 38 N2 G A 2 4.343 11.888 3.209 1.00 3.10 N ATOM 39 N3 G A 2 5.018 11.696 5.529 1.00 4.70 N ATOM 40 C4 G A 2 5.276 10.704 6.470 1.00 2.50 C TER 41 G A 2 HETATM 42 I IDO A 1 12.657 6.412 8.807 1.00 9.80 I ANISOU 42 I IDO A 1 1403 1197 1114 190 489 203 I ATOM 43 O5* +C B 3 3.126 6.847 -4.008 1.00 5.30 O ATOM 44 C5* +C B 3 2.623 8.100 -4.752 1.00 4.60 C ATOM 45 C4* +C B 3 2.723 9.451 -3.947 1.00 3.50 C ATOM 46 O4* +C B 3 2.078 9.398 -2.656 1.00 9.90 O ATOM 47 C3* +C B 3 4.164 9.999 -3.669 1.00 3.00 C ATOM 48 O3* +C B 3 5.061 10.765 -4.563 1.00 9.10 O ATOM 49 C2* +C B 3 4.065 10.663 -2.286 1.00 3.60 C ATOM 50 O2* +C B 3 3.758 12.055 -2.412 1.00 9.70 O ATOM 51 C1* +C B 3 2.851 10.140 -1.764 1.00 3.60 C ATOM 52 N1 +C B 3 3.263 9.296 -0.747 1.00 4.50 N ATOM 53 C2 +C B 3 3.624 9.647 0.515 1.00 2.60 C ATOM 54 O2 +C B 3 3.698 10.857 0.648 1.00 4.10 O ATOM 55 N3 +C B 3 3.838 8.720 1.451 1.00 3.00 N ATOM 56 C4 +C B 3 3.699 7.416 1.255 1.00 1.40 C ATOM 57 N4 +C B 3 3.994 6.636 2.278 1.00 4.40 N ATOM 58 C5 +C B 3 3.364 6.978 -0.030 1.00 1.60 C ATOM 59 C6 +C B 3 3.137 7.942 -0.981 1.00 1.60 C ATOM 60 P G B 4 6.616 10.321 -4.664 1.00 8.40 P ATOM 61 O1P G B 4 7.069 11.220 -5.749 1.00 6.00 O ATOM 62 O2P G B 4 6.917 8.903 -4.956 1.00 9.30 O ATOM 63 O5* G B 4 7.150 10.900 -3.299 1.00 4.90 O ATOM 64 C5* G B 4 7.063 12.302 -3.055 1.00 6.10 C ATOM 65 C4* G B 4 8.417 12.790 -2.553 1.00 6.60 C ATOM 66 O4* G B 4 8.850 11.992 -1.431 1.00 5.80 O ATOM 67 C3* G B 4 9.682 12.615 -3.481 1.00 9.60 C ATOM 68 O3* G B 4 10.592 13.717 -3.523 1.00 10.00 O ATOM 69 C2* G B 4 10.262 11.266 -2.999 1.00 6.40 C ATOM 70 O2* G B 4 11.607 11.322 -3.471 1.00 5.50 O ATOM 71 C1* G B 4 10.136 11.360 -1.544 1.00 6.00 C ATOM 72 N9 G B 4 10.428 10.138 -0.658 1.00 6.40 N ATOM 73 C8 G B 4 10.214 8.840 -0.894 1.00 3.20 C ATOM 74 N7 G B 4 10.505 8.088 0.141 1.00 5.20 N ATOM 75 C5 G B 4 10.862 8.936 1.160 1.00 1.50 C ATOM 76 C6 G B 4 11.253 8.734 2.486 1.00 2.00 C ATOM 77 O6 G B 4 11.437 7.683 3.061 1.00 4.30 O ATOM 78 N1 G B 4 11.603 9.959 3.126 1.00 4.40 N ATOM 79 C2 G B 4 11.496 11.242 2.631 1.00 5.20 C ATOM 80 N2 G B 4 11.790 12.279 3.410 1.00 6.70 N ATOM 81 N3 G B 4 11.124 11.401 1.336 1.00 3.80 N ATOM 82 C4 G B 4 10.857 10.213 0.688 1.00 3.50 C TER 83 G B 4 HETATM 84 I IDO B 3 3.254 4.910 -0.389 1.00 9.90 I ANISOU 84 I IDO B 3 1397 1501 861 0 485 0 I HETATM 85 C1 AO 5 6.894 9.349 -0.329 1.00 7.90 C HETATM 86 C2 AO 5 6.632 8.327 -1.251 1.00 1.00 C HETATM 87 C3 AO 5 6.729 6.990 -0.815 1.00 4.30 C HETATM 88 C4 AO 5 7.122 6.729 0.555 1.00 7.40 C HETATM 89 C5 AO 5 8.481 8.253 5.059 1.00 4.00 C HETATM 90 C6 AO 5 8.765 9.337 5.965 1.00 3.90 C HETATM 91 C7 AO 5 8.691 10.649 5.558 1.00 9.50 C HETATM 92 C8 AO 5 8.309 10.863 4.288 1.00 7.60 C HETATM 93 C9 AO 5 7.611 10.126 1.957 1.00 5.10 C HETATM 94 N10 AO 5 7.820 7.532 2.728 1.00 6.80 N HETATM 95 C11 AO 5 7.396 7.811 1.405 1.00 4.20 C HETATM 96 C12 AO 5 8.006 9.863 3.324 1.00 5.20 C HETATM 97 C13 AO 5 7.286 9.125 0.979 1.00 6.20 C HETATM 98 C14 AO 5 8.087 8.504 3.735 1.00 4.50 C HETATM 99 N15 AO 5 6.460 5.990 -1.687 1.00 7.90 N HETATM 100 1C15 AO 5 6.667 4.666 -1.183 1.00 2.90 C HETATM 101 2C15 AO 5 6.119 6.293 -3.063 1.00 9.10 C HETATM 102 N16 AO 5 9.181 9.082 7.253 1.00 7.00 N HETATM 103 1C16 AO 5 9.455 10.081 8.282 1.00 6.50 C HETATM 104 2C16 AO 5 9.327 7.709 7.729 1.00 7.60 C HETATM 105 C1 AO 6 -0.218 10.293 0.349 1.00 2.10 C HETATM 106 C2 AO 6 -0.487 9.417 -0.672 1.00 3.10 C HETATM 107 C3 AO 6 -0.405 8.001 -0.375 1.00 9.70 C HETATM 108 C4 AO 6 -0.051 7.569 0.916 1.00 9.00 C HETATM 109 C5 AO 6 1.342 8.424 5.556 1.00 7.10 C HETATM 110 C6 AO 6 1.688 9.384 6.611 1.00 0.60 C HETATM 111 C7 AO 6 1.615 10.735 6.306 1.00 0.10 C HETATM 112 C8 AO 6 1.240 11.201 5.055 1.00 9.60 C HETATM 113 C9 AO 6 0.511 10.757 2.740 1.00 7.80 C HETATM 114 N10 AO 6 0.679 8.092 3.261 1.00 2.20 N HETATM 115 C11 AO 6 0.306 8.510 1.968 1.00 7.50 C HETATM 116 C12 AO 6 0.917 10.285 4.012 1.00 7.00 C HETATM 117 C13 AO 6 0.243 9.861 1.729 1.00 4.00 C HETATM 118 C14 AO 6 0.846 8.950 4.306 1.00 4.50 C HETATM 119 N15 AO 6 -0.799 7.155 -1.467 1.00 9.00 N HETATM 120 1C15 AO 6 -1.202 7.587 -2.803 1.00 4.30 C HETATM 121 2C15 AO 6 -0.685 5.735 -1.211 1.00 4.80 C HETATM 122 N16 AO 6 2.018 8.977 7.818 1.00 1.50 N HETATM 123 1C16 AO 6 2.102 7.514 8.110 1.00 9.20 C HETATM 124 2C16 AO 6 2.374 9.993 8.823 1.00 7.50 C HETATM 125 O HOH 7 6.049 5.460 19.682 1.00 6.20 O HETATM 126 O HOH 8 5.529 6.189 8.032 1.00 6.90 O HETATM 127 O HOH 9 10.889 3.999 5.103 1.00 8.60 O HETATM 128 O HOH 10 5.102 7.514 16.148 1.00 5.10 O HETATM 129 O HOH 11 10.551 13.860 14.719 1.00 9.40 O HETATM 130 O HOH 12 10.159 5.277 3.073 1.00 0.50 O HETATM 131 O HOH 13 6.805 5.118 4.867 1.00 0.20 O HETATM 132 O HOH 14 3.573 3.987 6.335 1.00 5.40 O HETATM 133 O HOH 15 0.127 3.341 2.514 1.00 8.40 O HETATM 134 O HOH 16 8.417 3.596 6.791 1.00 7.60 O HETATM 135 O HOH 17 1.506 14.636 11.109 1.00 6.90 O HETATM 136 O HOH 18 6.953 9.508 11.493 1.00 6.10 O HETATM 137 O HOH 19 5.669 5.159 17.042 1.00 7.30 O HETATM 138 O HOH 20 4.863 11.421 12.784 1.00 4.70 O HETATM 139 O HOH 21 0.729 5.346 3.608 1.00 4.70 O HETATM 140 O HOH 22 8.356 4.896 15.226 1.00 2.70 O HETATM 141 O HOH 23 0.746 7.518 12.241 1.00 5.90 O HETATM 142 O HOH 24 10.349 8.712 11.765 1.00 9.30 O HETATM 143 O HOH 25 7.137 8.842 14.594 1.00 4.90 O HETATM 144 O HOH 26 5.550 14.467 5.293 1.00 2.00 O HETATM 145 O HOH 27 9.076 5.804 11.010 1.00 7.80 O HETATM 146 O HOH 28 -1.620 5.275 13.226 1.00 5.00 O HETATM 147 O HOH 29 8.421 14.306 5.459 1.00 4.20 O HETATM 148 O HOH 30 4.750 7.210 12.477 1.00 4.00 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 85 86 97 CONECT 86 85 87 CONECT 87 86 88 99 CONECT 88 87 95 CONECT 89 90 98 CONECT 90 89 91 102 CONECT 91 90 92 CONECT 92 91 96 CONECT 93 96 97 CONECT 94 95 98 CONECT 95 88 94 97 CONECT 96 92 93 98 CONECT 97 85 93 95 CONECT 98 89 94 96 CONECT 99 87 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 90 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 106 117 CONECT 106 105 107 CONECT 107 106 108 119 CONECT 108 107 115 CONECT 109 110 118 CONECT 110 109 111 122 CONECT 111 110 112 CONECT 112 111 116 CONECT 113 116 117 CONECT 114 115 118 CONECT 115 108 114 117 CONECT 116 112 113 118 CONECT 117 105 113 115 CONECT 118 109 114 116 CONECT 119 107 120 121 CONECT 120 119 CONECT 121 119 CONECT 122 110 123 124 CONECT 123 122 CONECT 124 122 MASTER 211 1 4 0 0 0 0 6 146 2 44 2 END