HEADER RIBONUCLEIC ACID 18-AUG-88 DRB002 TITLE A 1:2 CRYSTALLINE COMPLEX OF APA:PROFLAVINE: A MODEL FOR TITLE 2 BINDING TO SINGLE-STRANDED REGIONS IN RNA COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*AP*A)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS U-RNA, SINGLE STRAND, OPEN, COMPLEXED WITH DRUG EXPDTA X-RAY DIFFRACTION AUTHOR S.NEIDLE,G.TAYLOR,M.SANDERSON,H.-S.SHIEH,H.M.BERMAN REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH S.NEIDLE,G.TAYLOR,M.SANDERSON,H.-S.SHIEH,H.M.BERMAN JRNL TITL A 1:2 CRYSTALLINE COMPLEX OF APA:PROFLAVINE: A JRNL TITL 2 MODEL FOR BINDING TO SINGLE-STRANDED REGIONS IN RNA JRNL REF NUCLEIC ACIDS RES. V. 5 4417 1978 JRNL REFN ASTM NARHAD UK ISSN 0305-1048 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.-S.SHIEH,H.M.BERMAN,S.NEIDLE,G.TAYLOR,M.SANDERSON REMARK 1 TITL THE STRUCTURE OF A HYDRATED 1:2 COMPLEX OF REMARK 1 TITL 2 ADENYLYL (3'-5')ADENOSINE-PROFLAVINE HEMISULPHATE REMARK 1 REF ACTA CRYSTALLOGR.,SECT.B V. 38 523 1982 REMARK 1 REFN ASTM ACBCAR DK ISSN 0567-7408 REMARK 2 REMARK 2 RESOLUTION. 0.90 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.330 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 : 3507 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) : 0.118 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 : 41 REMARK 3 HETEROGEN ATOMS : 41 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 103 REMARK 103 THERE ARE NON-WATSON-CRICK HYDROGEN BONDS BETWEEN THE REMARK 103 FOLLOWING ATOMS: REMARK 103 N7 A A 1 AND N6 A A 2 REMARK 103 N6 A A 1 AND N7 A A 2 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 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) : 1.5400 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : SYNTEX P1 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5695 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.900 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.330 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: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 1/2-X,1/2+Y,-Z REMARK 290 4555 1/2+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 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 16.07850 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 10.72500 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.07850 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 10.72500 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 1 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 REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH 6 LIES ON A SPECIAL POSITION. REMARK 375 HOH 28 LIES ON A SPECIAL POSITION. REMARK 375 HOH 29 LIES ON A SPECIAL POSITION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI REMARK 500 O HOH 27 O HOH 28 1.06 REMARK 500 O HOH 28 O HOH 29 1.38 REMARK 500 O HOH 22 O HOH 24 1.45 REMARK 500 O HOH 27 O HOH 29 1.63 REMARK 500 O HOH 21 O HOH 22 1.78 REMARK 500 O HOH 26 O HOH 27 1.79 REMARK 500 O HOH 23 O HOH 25 1.82 REMARK 500 O HOH 20 O HOH 21 1.83 REMARK 500 O HOH 22 O HOH 25 1.92 REMARK 500 O HOH 21 O HOH 25 2.00 REMARK 500 O2 SO4 5 O HOH 20 2.17 SEQRES 1 A 2 A A FTNOTE 1 THESE WATER MOLECULES MAKE UP THE PRIMARY WATER SHELL. FTNOTE 2 THESE WATER MOLECULES ARE PRIMARY SHELL AND DISORDERED. FTNOTE 3 THESE WATER MOLECULES ARE SECONDARY SHELL AND DISORDERED. FTNOTE 4 THESE WATER MOLECULES ARE DISORDERED. FTNOTE 5 THESE SULFATE ATOMS ARE DISORDERED. HET PF 3 16 HET PF 4 16 HET SO4 5 9 HETNAM PF PROFLAVINE HETNAM SO4 SULFATE ION FORMUL 2 PF 2(C13 H12 N3 1+) FORMUL 4 SO4 O4 S1 2- FORMUL 5 HOH *24(H2 O1) CRYST1 32.157 21.450 10.175 90.00 90.00 90.00 P 21 21 2 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 0.031097 0.000000 0.000000 0.00000 SCALE2 0.000000 0.046620 0.000000 0.00000 SCALE3 0.000000 0.000000 0.098280 0.00000 ATOM 1 O5* A A 1 14.655 9.701 7.228 1.00 0.56 O ATOM 2 C5* A A 1 13.686 9.269 6.338 1.00 9.67 C ATOM 3 C4* A A 1 13.269 7.762 6.506 1.00 5.73 C ATOM 4 O4* A A 1 14.416 6.918 6.301 1.00 5.24 O ATOM 5 C3* A A 1 12.889 7.592 8.028 1.00 5.41 C ATOM 6 O3* A A 1 11.753 6.677 8.054 1.00 5.49 O ATOM 7 C2* A A 1 14.068 6.817 8.586 1.00 4.02 C ATOM 8 O2* A A 1 13.825 6.037 9.706 1.00 6.97 O ATOM 9 C1* A A 1 14.621 6.076 7.410 1.00 4.15 C ATOM 10 N9 A A 1 16.054 5.808 7.486 1.00 4.05 N ATOM 11 C8 A A 1 16.662 4.621 7.426 1.00 4.46 C ATOM 12 N7 A A 1 17.913 4.587 7.454 1.00 4.75 N ATOM 13 C5 A A 1 18.248 5.963 7.539 1.00 5.49 C ATOM 14 C6 A A 1 19.453 6.609 7.582 1.00 5.23 C ATOM 15 N6 A A 1 20.649 5.961 7.555 1.00 6.28 N ATOM 16 N1 A A 1 19.390 8.011 7.650 1.00 6.54 N ATOM 17 C2 A A 1 18.216 8.601 7.643 1.00 6.15 C ATOM 18 N3 A A 1 17.022 8.064 7.559 1.00 5.57 N ATOM 19 C4 A A 1 17.075 6.711 7.514 1.00 4.38 C ATOM 20 P A A 2 10.289 7.293 8.173 1.00 5.49 P ATOM 21 O1P A A 2 9.356 6.085 8.041 1.00 8.30 O ATOM 22 O2P A A 2 10.153 8.454 7.283 1.00 6.54 O ATOM 23 O5* A A 2 10.260 7.873 9.660 1.00 5.72 O ATOM 24 C5* A A 2 10.267 7.009 10.770 1.00 7.25 C ATOM 25 C4* A A 2 10.305 7.749 12.025 1.00 4.76 C ATOM 26 O4* A A 2 9.195 8.696 12.029 1.00 5.32 O ATOM 27 C3* A A 2 10.096 6.978 13.316 1.00 6.23 C ATOM 28 O3* A A 2 11.353 6.413 13.746 1.00 8.59 O ATOM 29 C2* A A 2 9.522 8.025 14.275 1.00 6.18 C ATOM 30 O2* A A 2 10.496 8.758 14.887 1.00 8.07 O ATOM 31 C1* A A 2 8.688 8.846 13.316 1.00 5.44 C ATOM 32 N9 A A 2 7.270 8.612 13.332 1.00 5.48 N ATOM 33 C8 A A 2 6.609 7.376 13.168 1.00 6.60 C ATOM 34 N7 A A 2 5.370 7.451 13.096 1.00 5.79 N ATOM 35 C5 A A 2 5.094 8.786 13.221 1.00 5.81 C ATOM 36 C6 A A 2 3.873 9.533 13.216 1.00 5.24 C ATOM 37 N6 A A 2 2.697 8.942 13.103 1.00 7.23 N ATOM 38 N1 A A 2 3.977 10.860 13.220 1.00 7.62 N ATOM 39 C2 A A 2 5.218 11.388 13.373 1.00 7.66 C ATOM 40 N3 A A 2 6.412 10.846 13.476 1.00 6.21 N ATOM 41 C4 A A 2 6.278 9.511 13.369 1.00 5.63 C TER 42 A A 2 HETATM 43 C1 PF 3 3.987 9.634 6.391 1.00 7.18 C HETATM 44 C2 PF 3 5.245 10.156 6.478 1.00 6.02 C HETATM 45 C3 PF 3 6.323 9.384 6.517 1.00 5.40 C HETATM 46 C4 PF 3 6.265 7.996 6.452 1.00 5.76 C HETATM 47 C5 PF 3 3.695 3.953 6.068 1.00 6.71 C HETATM 48 C6 PF 3 2.458 3.360 5.964 1.00 6.02 C HETATM 49 C7 PF 3 1.258 4.021 5.977 1.00 6.35 C HETATM 50 C8 PF 3 1.282 5.386 6.012 1.00 7.62 C HETATM 51 C9 PF 3 2.603 7.528 6.184 1.00 6.26 C HETATM 52 N10 PF 3 4.903 6.087 6.189 1.00 5.58 N HETATM 53 C11 PF 3 5.017 7.406 6.328 1.00 4.97 C HETATM 54 C12 PF 3 2.548 6.153 6.122 1.00 6.50 C HETATM 55 C13 PF 3 3.838 8.163 6.290 1.00 5.08 C HETATM 56 C14 PF 3 3.746 5.370 6.128 1.00 5.11 C HETATM 57 N15 PF 3 7.612 9.984 6.632 1.00 6.68 N HETATM 58 N16 PF 3 2.450 2.032 5.884 1.00 9.39 N HETATM 59 C1 PF 4 4.292 10.566 9.856 1.00 7.96 C HETATM 60 C2 PF 4 5.528 10.960 9.902 1.00 6.84 C HETATM 61 C3 PF 4 6.621 10.136 9.967 1.00 6.35 C HETATM 62 C4 PF 4 6.415 8.764 9.894 1.00 6.69 C HETATM 63 C5 PF 4 3.513 4.942 9.522 1.00 5.21 C HETATM 64 C6 PF 4 2.269 4.413 9.400 1.00 7.75 C HETATM 65 C7 PF 4 1.059 5.236 9.406 1.00 6.91 C HETATM 66 C8 PF 4 1.166 6.564 9.550 1.00 8.14 C HETATM 67 C9 PF 4 2.717 8.641 9.695 1.00 7.57 C HETATM 68 N10 PF 4 4.891 6.913 9.725 1.00 5.11 N HETATM 69 C11 PF 4 5.138 8.176 9.804 1.00 4.95 C HETATM 70 C12 PF 4 2.526 7.222 9.628 1.00 7.08 C HETATM 71 C13 PF 4 3.990 9.166 9.818 1.00 5.45 C HETATM 72 C14 PF 4 3.641 6.378 9.630 1.00 5.26 C HETATM 73 N15 PF 4 7.925 10.600 10.071 1.00 8.01 N HETATM 74 N16 PF 4 2.055 3.062 9.314 1.00 9.37 N HETATM 75 S SO4 5 8.022 3.172 12.513 1.00 5.02 S HETATM 76 O1 ASO4 5 7.767 4.205 12.914 0.50 6.66 O HETATM 77 O1 BSO4 5 8.029 2.221 13.247 0.50 4.43 O HETATM 78 O2 ASO4 5 8.908 2.402 13.309 0.50 0.23 O HETATM 79 O2 BSO4 5 9.647 3.615 12.309 0.50 6.49 O HETATM 80 O3 ASO4 5 8.539 2.980 10.952 0.50 5.68 O HETATM 81 O3 BSO4 5 7.218 4.403 12.853 0.50 2.69 O HETATM 82 O4 ASO4 5 6.709 2.498 12.655 0.50 6.31 O HETATM 83 O4 BSO4 5 7.124 2.737 11.618 0.50 4.34 O HETATM 84 O HOH 6 0.000 0.000 6.261 0.50 4.47 O HETATM 85 O HOH 7 7.157 5.302 9.700 1.00 0.75 O HETATM 86 O HOH 8 13.917 6.691 12.479 1.00 8.03 O HETATM 87 O HOH 9 12.737 3.558 9.393 1.00 9.54 O HETATM 88 O HOH 10 7.401 4.761 5.921 1.00 6.96 O HETATM 89 O HOH 11 10.110 3.507 9.272 1.00 8.07 O HETATM 90 O HOH 12 11.019 11.369 14.131 1.00 8.45 O HETATM 91 O HOH 13 5.214 0.504 12.269 1.00 2.75 O HETATM 92 O HOH 14 8.538 12.671 13.713 1.00 6.42 O HETATM 93 O HOH 15 4.266 0.853 9.426 1.00 4.56 O HETATM 94 O HOH 16 10.833 4.377 15.324 1.00 7.41 O HETATM 95 O HOH 17 14.441 10.416 10.530 0.50 2.79 O HETATM 96 O HOH 18 15.266 8.680 12.184 0.50 5.08 O HETATM 97 O HOH 19 6.000 2.493 8.904 0.50 6.41 O HETATM 98 O HOH 20 11.812 3.414 12.256 0.50 9.43 O HETATM 99 O HOH 21 13.480 2.813 12.727 0.50 6.07 O HETATM 100 O HOH 22 14.748 1.576 12.604 0.50 4.35 O HETATM 101 O HOH 23 15.510 0.803 14.875 0.50 5.41 O HETATM 102 O HOH 24 15.710 0.496 12.454 0.50 4.13 O HETATM 103 O HOH 25 14.220 2.003 14.403 0.50 4.54 O HETATM 104 O HOH 26 2.037 12.670 12.318 0.50 0.12 O HETATM 105 O HOH 27 0.742 11.471 12.033 0.50 4.93 O HETATM 106 O HOH 28 0.000 10.725 12.172 0.25 7.51 O HETATM 107 O HOH 29 0.000 10.725 10.787 0.25 1.55 O CONECT 43 44 55 CONECT 44 43 45 CONECT 45 44 46 57 CONECT 46 45 53 CONECT 47 48 56 CONECT 48 47 49 58 CONECT 49 48 50 CONECT 50 49 54 CONECT 51 54 55 CONECT 52 53 56 CONECT 53 46 52 55 CONECT 54 50 51 56 CONECT 55 43 51 53 CONECT 56 47 52 54 CONECT 57 45 CONECT 58 48 CONECT 59 60 71 CONECT 60 59 61 CONECT 61 60 62 73 CONECT 62 61 69 CONECT 63 64 72 CONECT 64 63 65 74 CONECT 65 64 66 CONECT 66 65 70 CONECT 67 70 71 CONECT 68 69 72 CONECT 69 62 68 71 CONECT 70 66 67 72 CONECT 71 59 67 69 CONECT 72 63 68 70 CONECT 73 61 CONECT 74 64 CONECT 75 76 77 78 79 CONECT 75 80 81 82 83 CONECT 76 75 CONECT 77 75 CONECT 78 75 CONECT 79 75 CONECT 80 75 CONECT 81 75 CONECT 82 75 CONECT 83 75 MASTER 239 5 3 0 0 0 0 6 106 1 42 1 END