HEADER RIBONUCLEIC ACID 18-AUG-88 DRB008 TITLE MOLECULAR AND CRYSTAL STRUCTURE OF AN INTERCALATION TITLE 2 COMPLEX: PROFLAVIN-CYTIDYLYL-(3',5')-GUANOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*CP*G)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG EXPDTA X-RAY DIFFRACTION AUTHOR H.M.BERMAN,W.STALLINGS,H.L.CARRELL,J.P.GLUSKER,S.NEIDLE, AUTHOR 2 G.TAYLOR,A.ACHARI REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH H.M.BERMAN,W.STALLINGS,H.L.CARRELL,J.P.GLUSKER, JRNL AUTH 2 S.NEIDLE,G.TAYLOR,A.ACHARI JRNL TITL MOLECULAR AND CRYSTAL STRUCTURE OF AN JRNL TITL 2 INTERCALATION COMPLEX: PROFLAVIN- JRNL TITL 3 CYTIDYLYL-(3',5')-GUANOSINE JRNL REF BIOPOLYMERS V. 18 2405 1979 JRNL REFN ASTM BIPMAA US ISSN 0006-3525 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.M.BERMAN,W.STALLINGS,H.L.CARRELL,J.P.GLUSKER, REMARK 1 AUTH 2 S.NEIDLE,G.TAYLOR,A.ACHARI REMARK 1 TITL STRUCTURE OF A DINUCLEOSIDE PHOSPHATE-DRUG COMPLEX REMARK 1 TITL 2 AS A MODEL FOR NUCLEIC ACID- DRUG INTERACTION REMARK 1 REF NATURE V. 269 304 1977 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 REMARK 2 REMARK 2 RESOLUTION. 0.85 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.85 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 : 4115 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) : 0.102 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 : 56 REMARK 3 HETEROGEN ATOMS : 42 REMARK 3 SOLVENT ATOMS : 12 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 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) : 1.5400 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : HILGER-WATTS Y290 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4768 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.850 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 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: NH4 SULFATE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 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 14.76550 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 6.47550 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 14.76550 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 6.47550 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 350 BIOMT1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 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 C9 PF A 3 LIES ON A SPECIAL POSITION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 C9 PF A 3 C13 PF A 3 2555 1.33 REMARK 500 N10 PF A 3 C11 PF A 3 2555 1.36 REMARK 500 O4 SO4 A 5 O HOH A 17 4545 1.83 REMARK 525 REMARK 525 SOLVENT REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 0 HOH A 17 DISTANCE = 11.54 ANGSTROMS SEQRES 1 A 2 C G HET PF A 3 14 HET PF A 4 23 HET SO4 A 5 5 HETNAM PF PROFLAVINE HETNAM SO4 SULFATE ION FORMUL 2 PF 2(C13 H12 N3 1+) FORMUL 4 SO4 O4 S1 2- FORMUL 5 HOH *12(H2 O1) CRYST1 29.531 12.951 16.901 90.00 121.96 90.00 C 1 2 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 0.033863 0.000000 0.021127 0.00000 SCALE2 0.000000 0.077214 0.000000 0.00000 SCALE3 0.000000 0.000000 0.069739 0.00000 ATOM 1 O5* C A 1 8.224 -3.212 2.258 1.00 10.00 O ATOM 2 C5* C A 1 8.827 -2.094 2.475 1.00 10.00 C ATOM 3 C4* C A 1 8.144 -0.939 2.032 1.00 10.00 C ATOM 4 O4* C A 1 7.759 -1.010 0.614 1.00 10.00 O ATOM 5 C3* C A 1 6.860 -0.574 2.689 1.00 10.00 C ATOM 6 O3* C A 1 7.132 -0.021 3.989 1.00 10.00 O ATOM 7 C2* C A 1 6.199 0.418 1.712 1.00 10.00 C ATOM 8 O2* C A 1 6.820 1.620 1.815 1.00 10.00 O ATOM 9 C1* C A 1 6.570 -0.278 0.399 1.00 10.00 C ATOM 10 N1 C A 1 5.493 -1.221 -0.100 1.00 10.00 N ATOM 11 C2 C A 1 4.461 -0.598 -0.793 1.00 10.00 C ATOM 12 O2 C A 1 4.390 0.618 -0.865 1.00 10.00 O ATOM 13 N3 C A 1 3.535 -1.449 -1.345 1.00 10.00 N ATOM 14 C4 C A 1 3.643 -2.726 -1.239 1.00 10.00 C ATOM 15 N4 C A 1 2.755 -3.529 -1.812 1.00 10.00 N ATOM 16 C5 C A 1 4.694 -3.362 -0.472 1.00 10.00 C ATOM 17 C6 C A 1 5.579 -2.524 0.046 1.00 10.00 C ATOM 18 1H6 C A 1 9.007 -2.007 3.456 1.00 10.00 H ATOM 19 2H6 C A 1 9.712 -2.124 1.993 1.00 10.00 H ATOM 20 H9 C A 1 6.959 -1.347 1.721 1.00 10.00 H ATOM 21 H7 C A 1 8.834 -0.259 2.266 1.00 10.00 H ATOM 22 3H1 C A 1 6.685 0.427 -0.301 1.00 10.00 H ATOM 23 1H1 C A 1 5.234 0.596 1.835 1.00 10.00 H ATOM 24 1H2 C A 1 6.355 -2.901 0.559 1.00 10.00 H ATOM 25 0H2 C A 1 4.754 -4.352 -0.330 1.00 10.00 H ATOM 26 P G A 2 6.055 -0.039 5.162 1.00 10.00 P ATOM 27 O1P G A 2 6.770 0.505 6.335 1.00 10.00 O ATOM 28 O2P G A 2 5.404 -1.373 5.198 1.00 10.00 O ATOM 29 O5* G A 2 4.922 0.958 4.677 1.00 10.00 O ATOM 30 C5* G A 2 5.121 2.409 4.672 1.00 10.00 C ATOM 31 C4* G A 2 4.058 3.082 5.414 1.00 10.00 C ATOM 32 O4* G A 2 2.780 2.911 4.726 1.00 10.00 O ATOM 33 C3* G A 2 3.795 2.611 6.825 1.00 10.00 C ATOM 34 O3* G A 2 4.703 3.089 7.783 1.00 10.00 O ATOM 35 C2* G A 2 2.344 2.990 7.035 1.00 10.00 C ATOM 36 O2* G A 2 2.266 4.385 7.287 1.00 10.00 O ATOM 37 C1* G A 2 1.743 2.693 5.645 1.00 10.00 C ATOM 38 N9 G A 2 1.170 1.379 5.509 1.00 10.00 N ATOM 39 C8 G A 2 1.573 0.210 6.084 1.00 10.00 C ATOM 40 N7 G A 2 0.935 -0.837 5.654 1.00 10.00 N ATOM 41 C5 G A 2 0.059 -0.351 4.729 1.00 10.00 C ATOM 42 C6 G A 2 -0.860 -1.021 3.920 1.00 10.00 C ATOM 43 O6 G A 2 -1.069 -2.217 3.843 1.00 10.00 O ATOM 44 N1 G A 2 -1.579 -0.130 3.103 1.00 10.00 N ATOM 45 C2 G A 2 -1.391 1.214 3.071 1.00 10.00 C ATOM 46 N2 G A 2 -2.197 1.896 2.220 1.00 10.00 N ATOM 47 N3 G A 2 -0.489 1.836 3.808 1.00 10.00 N ATOM 48 C4 G A 2 0.183 1.018 4.639 1.00 10.00 C ATOM 49 H8 G A 2 3.930 1.632 6.954 1.00 10.00 H ATOM 50 H6 G A 2 4.397 4.028 5.449 1.00 10.00 H ATOM 51 1H5 G A 2 5.116 2.733 3.728 1.00 10.00 H ATOM 52 2H5 G A 2 5.999 2.616 5.105 1.00 10.00 H ATOM 53 0H1 G A 2 1.905 2.512 7.786 1.00 10.00 H ATOM 54 2H1 G A 2 0.983 3.303 5.478 1.00 10.00 H ATOM 55 4H1 G A 2 2.304 0.168 6.768 1.00 10.00 H ATOM 56 9H1 G A 2 -2.265 -0.518 2.495 1.00 10.00 H TER 57 G A 2 HETATM 58 C1 PF A 3 -1.881 0.265 -1.790 1.00 10.00 C HETATM 59 C2 PF A 3 -2.664 -0.545 -2.537 1.00 10.00 C HETATM 60 C3 PF A 3 -2.681 -1.917 -2.485 1.00 10.00 C HETATM 61 C4 PF A 3 -1.774 -2.572 -1.610 1.00 10.00 C HETATM 62 C9 PF A 3 0.000 0.228 0.000 1.00 10.00 C HETATM 63 N10 PF A 3 0.000 -2.418 0.000 1.00 10.00 N HETATM 64 C11 PF A 3 -0.896 -1.794 -0.817 1.00 10.00 C HETATM 65 C13 PF A 3 -0.891 -0.324 -0.816 1.00 10.00 C HETATM 66 N15 PF A 3 -3.513 -2.601 -3.221 1.00 10.00 N HETATM 67 H1 PF A 3 -1.949 1.256 -1.893 1.00 10.00 H HETATM 68 H2 PF A 3 -3.262 -0.104 -3.198 1.00 10.00 H HETATM 69 H4 PF A 3 -1.742 -3.574 -1.563 1.00 10.00 H HETATM 70 H9 PF A 3 0.000 1.230 0.000 1.00 10.00 H HETATM 71 H10 PF A 3 0.000 -3.419 0.000 1.00 10.00 H HETATM 72 C1 PF A 4 3.044 2.932 -6.139 1.00 10.00 C HETATM 73 C2 PF A 4 2.142 3.178 -6.993 1.00 10.00 C HETATM 74 C3 PF A 4 1.531 2.110 -7.727 1.00 10.00 C HETATM 75 C4 PF A 4 1.826 0.781 -7.386 1.00 10.00 C HETATM 76 C5 PF A 4 4.482 -2.373 -4.979 1.00 10.00 C HETATM 77 C6 PF A 4 5.540 -2.664 -4.094 1.00 10.00 C HETATM 78 C7 PF A 4 6.269 -1.599 -3.516 1.00 10.00 C HETATM 79 C8 PF A 4 5.903 -0.293 -3.730 1.00 10.00 C HETATM 80 C9 PF A 4 4.473 1.330 -4.864 1.00 10.00 C HETATM 81 N10 PF A 4 3.140 -0.690 -6.113 1.00 10.00 N HETATM 82 C11 PF A 4 2.770 0.569 -6.414 1.00 10.00 C HETATM 83 C12 PF A 4 4.865 0.025 -4.574 1.00 10.00 C HETATM 84 C13 PF A 4 3.411 1.671 -5.774 1.00 10.00 C HETATM 85 C14 PF A 4 4.149 -1.058 -5.217 1.00 10.00 C HETATM 86 N15 PF A 4 0.612 2.356 -8.796 1.00 10.00 N HETATM 87 N16 PF A 4 5.877 -3.951 -3.834 1.00 10.00 N HETATM 88 H1 PF A 4 3.502 3.704 -5.707 1.00 10.00 H HETATM 89 H2 PF A 4 1.874 4.118 -7.170 1.00 10.00 H HETATM 90 H4 PF A 4 1.379 0.013 -7.843 1.00 10.00 H HETATM 91 H7 PF A 4 7.061 -1.800 -2.940 1.00 10.00 H HETATM 92 H8 PF A 4 6.410 0.440 -3.269 1.00 10.00 H HETATM 93 H9 PF A 4 4.970 2.085 -4.416 1.00 10.00 H HETATM 94 H10 PF A 4 2.650 -1.438 -6.567 1.00 10.00 H HETATM 95 S SO4 A 5 1.120 6.760 0.883 0.50 10.00 S HETATM 96 O1 SO4 A 5 0.483 5.416 0.826 0.50 10.00 O HETATM 97 O2 SO4 A 5 0.092 7.752 0.467 0.50 10.00 O HETATM 98 O3 SO4 A 5 1.659 7.041 2.197 0.50 10.00 O HETATM 99 O4 SO4 A 5 2.277 6.776 -0.123 0.50 10.00 O HETATM 100 O HOH A 6 1.746 -2.914 -7.195 1.00 10.00 O HETATM 101 O HOH A 7 4.846 2.957 0.407 1.00 10.00 O HETATM 102 O HOH A 8 3.513 -0.095 9.246 1.00 10.00 O HETATM 103 O HOH A 9 13.537 0.080 5.381 1.00 10.00 O HETATM 104 O HOH A 10 2.745 3.849 1.914 1.00 10.00 O HETATM 105 O HOH A 11 5.554 1.908 10.291 1.00 10.00 O HETATM 106 O HOH A 12 -0.094 4.681 3.681 1.00 10.00 O HETATM 107 O HOH A 13 5.046 6.170 1.435 1.00 10.00 O HETATM 108 O HOH A 14 9.554 0.300 6.015 1.00 10.00 O HETATM 109 O HOH A 15 4.779 7.035 4.088 1.00 10.00 O HETATM 110 O HOH A 16 11.067 0.150 4.148 1.00 10.00 O HETATM 111 O HOH A 17 11.958 12.758 1.802 1.00 10.00 O CONECT 58 59 65 67 CONECT 59 58 60 68 CONECT 60 59 61 66 CONECT 61 60 64 69 CONECT 62 65 70 CONECT 63 64 71 CONECT 64 61 63 65 CONECT 65 58 62 64 CONECT 66 60 CONECT 67 58 CONECT 68 59 CONECT 69 61 CONECT 70 62 CONECT 71 63 CONECT 72 73 84 88 CONECT 73 72 74 89 CONECT 74 73 75 86 CONECT 75 74 82 90 CONECT 76 77 85 CONECT 77 76 78 87 CONECT 78 77 79 91 CONECT 79 78 83 92 CONECT 80 83 84 93 CONECT 81 82 85 94 CONECT 82 75 81 84 CONECT 83 79 80 85 CONECT 84 72 80 82 CONECT 85 76 81 83 CONECT 86 74 CONECT 87 77 CONECT 88 72 CONECT 89 73 CONECT 90 75 CONECT 91 78 CONECT 92 79 CONECT 93 80 CONECT 94 81 CONECT 95 96 97 98 99 CONECT 96 95 CONECT 97 95 CONECT 98 95 CONECT 99 95 MASTER 252 0 3 0 0 0 0 6 110 1 42 1 END