HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB16 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. 1.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.30 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 : 1045 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) : 0.202 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 : 34 REMARK 3 SOLVENT ATOMS : 17 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 : 1045 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.300 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: METHANOL, MPD 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 16.07000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 11.11500 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 16.07000 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 11.11500 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 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 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 O2* G A 2 O2* G A 2 2655 1.95 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 12 DISTANCE = 10.15 ANGSTROMS REMARK 525 0 HOH 20 DISTANCE = 7.38 ANGSTROMS 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 HET PF 5 16 HET PF 6 16 HET IDO A 1 1 HET IDO B 3 1 HET MOH 22 2 HETNAM PF PROFLAVINE HETNAM IDO IODO GROUP HETNAM MOH METHANOL FORMUL 3 PF 2(C13 H12 N3 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *15(H2 O1) FORMUL 8 MOH C1 H4 O1 LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 32.140 22.230 18.420 90.00 123.30 90.00 C 1 2 1 8 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 0.031114 0.000000 0.020438 0.00000 SCALE2 0.000000 0.044984 0.000000 0.00000 SCALE3 0.000000 0.000000 0.064954 0.00000 ATOM 1 O5* +C A 1 7.549 5.095 -0.890 1.00 23.50 O ATOM 2 C5* +C A 1 8.751 5.686 -1.496 1.00 16.20 C ATOM 3 C4* +C A 1 8.512 7.076 -2.052 1.00 16.10 C ATOM 4 O4* +C A 1 7.113 7.336 -1.992 1.00 11.50 O ATOM 5 C3* +C A 1 9.159 7.965 -1.128 1.00 15.50 C ATOM 6 O3* +C A 1 10.403 8.298 -1.838 1.00 10.00 O ATOM 7 C2* +C A 1 8.273 9.208 -1.112 1.00 9.10 C ATOM 8 O2* +C A 1 8.597 10.003 -2.352 1.00 8.20 O ATOM 9 C1* +C A 1 6.953 8.596 -1.342 1.00 6.50 C ATOM 10 N1 +C A 1 6.265 8.632 -0.026 1.00 11.80 N ATOM 11 C2 +C A 1 5.746 9.763 0.496 1.00 8.90 C ATOM 12 O2 +C A 1 5.920 10.837 -0.043 1.00 2.80 O ATOM 13 N3 +C A 1 4.998 9.708 1.633 1.00 1.10 N ATOM 14 C4 +C A 1 4.709 8.521 2.206 1.00 7.70 C ATOM 15 N4 +C A 1 3.936 8.447 3.250 1.00 9.50 N ATOM 16 C5 +C A 1 5.186 7.374 1.617 1.00 8.10 C ATOM 17 C6 +C A 1 5.916 7.485 0.505 1.00 1.70 C ATOM 18 P G A 2 11.555 8.243 -0.941 1.00 11.20 P ATOM 19 O1P G A 2 12.880 8.123 -1.710 1.00 8.70 O ATOM 20 O2P G A 2 11.031 7.040 -0.128 1.00 16.20 O ATOM 21 O5* G A 2 11.227 9.430 0.034 1.00 22.20 O ATOM 22 C5* G A 2 10.926 10.902 -0.257 1.00 16.00 C ATOM 23 C4* G A 2 12.125 11.902 -0.385 1.00 7.40 C ATOM 24 O4* G A 2 11.991 12.687 0.905 1.00 20.00 O ATOM 25 C3* G A 2 13.218 10.884 -0.214 1.00 10.90 C ATOM 26 O3* G A 2 14.095 10.930 -1.412 1.00 20.60 O ATOM 27 C2* G A 2 14.055 11.464 0.924 1.00 17.60 C ATOM 28 O2* G A 2 15.241 12.273 0.513 1.00 23.50 O ATOM 29 C1* G A 2 13.089 12.411 1.710 1.00 6.80 C ATOM 30 N9 G A 2 12.443 11.513 2.566 1.00 19.20 N ATOM 31 C8 G A 2 12.544 10.188 2.550 1.00 14.40 C ATOM 32 N7 G A 2 11.882 9.632 3.592 1.00 15.30 N ATOM 33 C5 G A 2 11.404 10.662 4.251 1.00 1.50 C ATOM 34 C6 G A 2 10.617 10.653 5.448 1.00 6.90 C ATOM 35 O6 G A 2 10.317 9.597 6.038 1.00 19.40 O ATOM 36 N1 G A 2 10.274 11.902 5.833 1.00 10.20 N ATOM 37 C2 G A 2 10.606 12.996 5.191 1.00 12.00 C ATOM 38 N2 G A 2 10.142 14.163 5.629 1.00 11.40 N ATOM 39 N3 G A 2 11.354 13.042 4.054 1.00 4.90 N ATOM 40 C4 G A 2 11.701 11.829 3.661 1.00 0.80 C TER 41 G A 2 HETATM 42 I IDO A 1 4.934 5.557 2.480 1.00 10.50 I ANISOU 42 I IDO A 1 1536 1058 1600 103 1956 201 I ATOM 43 O5* +C B 3 4.909 13.912 12.915 1.00 8.00 O ATOM 44 C5* +C B 3 5.002 15.321 13.043 1.00 16.30 C ATOM 45 C4* +C B 3 6.125 15.839 12.146 1.00 8.40 C ATOM 46 O4* +C B 3 7.221 14.894 11.975 1.00 11.40 O ATOM 47 C3* +C B 3 5.540 15.932 10.863 1.00 9.10 C ATOM 48 O3* +C B 3 4.696 17.044 10.520 1.00 5.60 O ATOM 49 C2* +C B 3 6.662 15.839 9.836 1.00 22.10 C ATOM 50 O2* +C B 3 7.299 17.006 9.545 1.00 17.90 O ATOM 51 C1* +C B 3 7.598 14.932 10.520 1.00 5.50 C ATOM 52 N1 +C B 3 7.656 13.698 9.819 1.00 11.30 N ATOM 53 C2 +C B 3 8.375 13.505 8.725 1.00 20.10 C ATOM 54 O2 +C B 3 8.769 14.487 8.126 1.00 13.30 O ATOM 55 N3 +C B 3 8.538 12.264 8.203 1.00 5.30 N ATOM 56 C4 +C B 3 7.884 11.208 8.792 1.00 8.70 C ATOM 57 N4 +C B 3 8.115 9.995 8.304 1.00 17.70 N ATOM 58 C5 +C B 3 7.103 11.411 9.981 1.00 5.60 C ATOM 59 C6 +C B 3 6.991 12.680 10.426 1.00 10.10 C ATOM 60 P G B 4 3.383 16.801 9.665 1.00 10.70 P ATOM 61 O1P G B 4 2.502 18.044 9.921 1.00 18.60 O ATOM 62 O2P G B 4 2.779 15.376 9.699 1.00 17.10 O ATOM 63 O5* G B 4 3.886 16.877 8.083 1.00 12.10 O ATOM 64 C5* G B 4 4.987 17.895 7.630 1.00 9.90 C ATOM 65 C4* G B 4 4.793 18.200 6.158 1.00 13.10 C ATOM 66 O4* G B 4 5.032 17.015 5.388 1.00 13.40 O ATOM 67 C3* G B 4 3.333 18.609 6.072 1.00 15.60 C ATOM 68 O3* G B 4 3.336 19.978 5.593 1.00 23.00 O ATOM 69 C2* G B 4 2.756 17.822 4.910 1.00 13.50 C ATOM 70 O2* G B 4 2.572 18.711 3.830 1.00 23.50 O ATOM 71 C1* G B 4 3.842 16.766 4.617 1.00 5.60 C ATOM 72 N9 G B 4 3.220 15.468 4.746 1.00 7.40 N ATOM 73 C8 G B 4 2.367 14.987 5.610 1.00 6.20 C ATOM 74 N7 G B 4 2.273 13.689 5.509 1.00 3.50 N ATOM 75 C5 G B 4 2.939 13.338 4.362 1.00 8.70 C ATOM 76 C6 G B 4 3.231 12.133 3.849 1.00 5.90 C ATOM 77 O6 G B 4 2.759 11.115 4.362 1.00 8.50 O ATOM 78 N1 G B 4 4.006 12.189 2.737 1.00 4.30 N ATOM 79 C2 G B 4 4.628 13.300 2.266 1.00 10.90 C ATOM 80 N2 G B 4 5.431 13.282 1.112 1.00 5.40 N ATOM 81 N3 G B 4 4.405 14.505 2.805 1.00 22.20 N ATOM 82 C4 G B 4 3.594 14.412 3.909 1.00 6.10 C TER 83 G B 4 HETATM 84 I IDO B 3 5.880 9.975 10.835 1.00 10.40 I ANISOU 84 I IDO B 3 1518 1223 1335 -275 1742 -246 I HETATM 85 C1 PF 5 6.080 13.987 5.696 1.00 23.50 C HETATM 86 C2 PF 5 5.349 13.987 6.809 1.00 1.30 C HETATM 87 C3 PF 5 4.914 12.782 7.458 1.00 19.20 C HETATM 88 C4 PF 5 5.306 11.440 6.963 1.00 10.00 C HETATM 89 C5 PF 5 7.686 8.928 3.712 1.00 15.90 C HETATM 90 C6 PF 5 8.482 8.830 2.583 1.00 13.60 C HETATM 91 C7 PF 5 8.921 10.003 1.915 1.00 9.60 C HETATM 92 C8 PF 5 8.528 11.300 2.429 1.00 11.40 C HETATM 93 C9 PF 5 7.358 12.633 4.020 1.00 12.90 C HETATM 94 N10 PF 5 6.493 10.281 5.338 1.00 11.30 N HETATM 95 C11 PF 5 6.106 11.577 5.800 1.00 14.70 C HETATM 96 C12 PF 5 7.723 11.375 3.533 1.00 0.90 C HETATM 97 C13 PF 5 6.591 12.764 5.218 1.00 11.10 C HETATM 98 C14 PF 5 7.246 10.190 4.191 1.00 2.40 C HETATM 99 N15 PF 5 4.054 12.920 8.571 1.00 14.10 N HETATM 100 N16 PF 5 8.896 7.520 2.001 1.00 10.80 N HETATM 101 C1 PF 6 2.221 7.596 0.014 1.00 4.30 C HETATM 102 C2 PF 6 2.887 6.994 -1.068 1.00 20.20 C HETATM 103 C3 PF 6 3.551 7.827 -2.011 1.00 9.30 C HETATM 104 C4 PF 6 3.466 9.263 -1.881 1.00 17.60 C HETATM 105 C5 PF 6 1.605 13.153 0.684 1.00 1.30 C HETATM 106 C6 PF 6 0.874 13.569 1.797 1.00 9.90 C HETATM 107 C7 PF 6 0.295 12.578 2.677 1.00 12.70 C HETATM 108 C8 PF 6 0.458 11.226 2.429 1.00 11.30 C HETATM 109 C9 PF 6 1.357 9.494 1.198 1.00 9.40 C HETATM 110 N10 PF 6 2.534 11.253 -0.599 1.00 10.90 N HETATM 111 C11 PF 6 2.717 9.855 -0.804 1.00 15.20 C HETATM 112 C12 PF 6 1.155 10.828 1.369 1.00 1.20 C HETATM 113 C13 PF 6 2.057 8.985 0.128 1.00 3.40 C HETATM 114 C14 PF 6 1.739 11.735 0.479 1.00 3.30 C HETATM 115 N15 PF 6 4.314 7.269 -3.034 1.00 8.50 N HETATM 116 N16 PF 6 0.681 14.894 2.095 1.00 9.60 N HETATM 117 C MOH 22 9.738 4.261 3.250 1.00 14.60 C HETATM 118 O MOH 22 9.133 5.464 3.764 1.00 21.10 O HETATM 119 O HOH 7 5.439 8.152 6.672 1.00 16.00 O HETATM 120 O HOH 8 10.344 16.766 5.047 1.00 23.50 O HETATM 121 O HOH 9 0.236 15.134 8.340 1.00 19.00 O HETATM 122 O HOH 10 1.015 12.782 7.698 1.00 23.50 O HETATM 123 O HOH 11 1.846 9.448 6.158 1.00 18.20 O HETATM 124 O HOH 12 10.899 -1.483 6.243 1.00 23.50 O HETATM 125 O HOH 13 7.512 12.411 -2.736 1.00 23.50 O HETATM 126 O HOH 14 7.897 18.062 5.646 1.00 17.20 O HETATM 127 O HOH 15 2.105 11.484 11.205 1.00 17.60 O HETATM 128 O HOH 16 11.122 15.654 3.046 1.00 17.50 O HETATM 129 O HOH 17 3.119 13.707 11.292 1.00 14.10 O HETATM 130 O HOH 18 10.145 7.131 6.843 1.00 10.20 O HETATM 131 O HOH 19 -1.245 17.228 6.245 1.00 20.60 O HETATM 132 O HOH 20 -4.048 12.598 9.153 1.00 23.10 O HETATM 133 O HOH 21 -0.171 10.281 7.869 1.00 23.50 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 91 100 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 CONECT 100 90 CONECT 101 102 113 CONECT 102 101 103 CONECT 103 102 104 115 CONECT 104 103 111 CONECT 105 106 114 CONECT 106 105 107 116 CONECT 107 106 108 CONECT 108 107 112 CONECT 109 112 113 CONECT 110 111 114 CONECT 111 104 110 113 CONECT 112 108 109 114 CONECT 113 101 109 111 CONECT 114 105 110 112 CONECT 115 103 CONECT 116 106 CONECT 117 118 CONECT 118 117 MASTER 247 0 5 0 0 0 0 6 131 2 38 2 END