HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB19 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION. I. STRUCTURE OF AN ETHIDIUM DINUCLEOSIDE TITLE 3 MONOPHOSPHATE CRYSTALLINE COMPLEX, ETHIDIUM: 5- TITLE 4 IODOURIDYLYL (3'-5') ADENOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*(I)UP*A)-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 C.-C.TSAI,S.C.JAIN,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH C.-C.TSAI,S.C.JAIN,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION. I. STRUCTURE OF AN ETHIDIUM JRNL TITL 3 DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEX, JRNL TITL 4 ETHIDIUM: 5-IODOURIDYLYL (3'-5') ADENOSINE JRNL REF J.MOL.BIOL. V. 114 301 1977 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.-C.TSAI,S.C.JAIN,H.M.SOBELL REMARK 1 TITL DRUG-NUCLEIC ACID INTERACTION: X-RAY REMARK 1 TITL 2 CRYSTALLOGRAPHIC DETERMINATION OF AN REMARK 1 TITL 3 ETHIDIUM-DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE REMARK 1 TITL 4 COMPLEX, ETHIDIUM: 5-IODOURIDYLY(3'-5') ADENOSINE REMARK 1 REF PHILOS.TRANS.R.SOC.LONDON,B V. 272 137 1975 REMARK 1 REFERENCE 2 REMARK 1 AUTH C.-C.TSAI,S.C.JAIN,H.M.SOBELL REMARK 1 TITL X-RAY CRYSTALLOGRAPHIC VISUALIZATIONS OF REMARK 1 TITL 2 DRUG-NUCLEIC ACID INTERCALATIVE BINDING: STRUCTURE REMARK 1 TITL 3 OF AN ETHIDIUM-DINUCLEOSIDE MONOPHOSPHATE REMARK 1 TITL 4 CRYSTALLINE COMPLEX, ETHIDIUM: REMARK 1 TITL 5 5-IODOURIDYLYL(3'-5')ADENOSINE REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 72 628 1975 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 REMARK 2 REMARK 2 RESOLUTION. 1.34 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.34 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 : 2017 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) : 0.200 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 : 78 REMARK 3 HETEROGEN ATOMS : 50 REMARK 3 SOLVENT ATOMS : 27 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 +U A 1 HAS IDO BONDED TO C5. REMARK 101 RESIDUE +U 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 : 2017 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.340 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 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 14.22500 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 6.77000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 14.22500 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 6.77000 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 O HOH 24 O HOH 32 2556 1.65 REMARK 500 O HOH 8 O HOH 30 3445 1.74 SEQRES 1 A 2 +U A SEQRES 1 B 2 +U A MODRES +U A 1 U URACIL MODIFIED WITH I MODRES +U B 3 U URACIL MODIFIED WITH I HET ET 5 24 HET ET 6 24 HET IDO A 1 1 HET IDO B 3 1 HETNAM ET ETHIDIUM HETNAM IDO IODO GROUP FORMUL 3 ET 2(C21 H20 N3 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *27(H2 O1) LINK I IDO A 1 C5 +U A 1 LINK I IDO B 3 C5 +U B 3 CRYST1 28.450 13.540 34.130 90.00 98.60 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 0.035149 0.000000 0.005316 0.00000 SCALE2 0.000000 0.073855 0.000000 0.00000 SCALE3 0.000000 0.000000 0.029633 0.00000 ATOM 1 O5* +U A 1 3.176 6.054 -0.196 1.00 6.80 O ATOM 2 C5* +U A 1 4.639 6.059 -0.351 1.00 6.40 C ATOM 3 C4* +U A 1 5.541 5.921 0.894 1.00 6.00 C ATOM 4 O4* +U A 1 4.878 6.767 1.832 1.00 4.90 O ATOM 5 C3* +U A 1 5.042 4.655 1.461 1.00 2.70 C ATOM 6 O3* +U A 1 5.931 3.707 1.023 1.00 3.70 O ATOM 7 C2* +U A 1 5.357 4.739 2.862 1.00 12.50 C ATOM 8 O2* +U A 1 6.768 4.847 3.216 1.00 8.30 O ATOM 9 C1* +U A 1 4.822 6.077 3.084 1.00 4.00 C ATOM 10 N1 +U A 1 3.474 5.941 3.705 1.00 8.10 N ATOM 11 C2 +U A 1 3.382 5.807 5.065 1.00 5.20 C ATOM 12 O2 +U A 1 4.367 5.790 5.831 1.00 7.10 O ATOM 13 N3 +U A 1 2.110 5.688 5.558 1.00 8.60 N ATOM 14 C4 +U A 1 0.948 5.692 4.812 1.00 6.90 C ATOM 15 O4 +U A 1 -0.161 5.577 5.356 1.00 3.80 O ATOM 16 C5 +U A 1 1.121 5.837 3.388 1.00 15.30 C ATOM 17 C6 +U A 1 2.362 5.954 2.895 1.00 12.50 C ATOM 18 P A A 2 5.626 2.164 0.796 1.00 8.60 P ATOM 19 O1P A A 2 6.784 1.534 0.121 1.00 10.80 O ATOM 20 O2P A A 2 4.293 2.019 0.172 1.00 8.40 O ATOM 21 O5* A A 2 5.555 1.646 2.301 1.00 8.40 O ATOM 22 C5* A A 2 6.690 1.575 3.186 1.00 9.50 C ATOM 23 C4* A A 2 6.721 0.153 3.607 1.00 11.10 C ATOM 24 O4* A A 2 5.592 0.076 4.451 1.00 6.20 O ATOM 25 C3* A A 2 6.692 -1.071 2.744 1.00 6.00 C ATOM 26 O3* A A 2 7.642 -2.088 3.044 1.00 13.30 O ATOM 27 C2* A A 2 5.259 -1.588 2.946 1.00 0.30 C ATOM 28 O2* A A 2 5.373 -3.041 3.037 1.00 8.90 O ATOM 29 C1* A A 2 5.036 -1.177 4.303 1.00 2.40 C ATOM 30 N9 A A 2 3.629 -1.076 4.768 1.00 13.40 N ATOM 31 C8 A A 2 2.561 -0.941 3.982 1.00 13.30 C ATOM 32 N7 A A 2 1.409 -0.876 4.660 1.00 9.00 N ATOM 33 C5 A A 2 1.805 -0.980 5.976 1.00 6.20 C ATOM 34 C6 A A 2 1.086 -0.982 7.174 1.00 7.90 C ATOM 35 N6 A A 2 -0.236 -0.869 7.242 1.00 1.90 N ATOM 36 N1 A A 2 1.820 -1.108 8.318 1.00 3.50 N ATOM 37 C2 A A 2 3.191 -1.224 8.244 1.00 8.00 C ATOM 38 N3 A A 2 3.952 -1.233 7.168 1.00 10.70 N ATOM 39 C4 A A 2 3.174 -1.106 6.061 1.00 6.40 C TER 40 A A 2 HETATM 41 I IDO A 1 -0.540 6.065 2.251 1.00 6.80 I ANISOU 41 I IDO A 1 4209 27622 5942 1273 1298 1019 I ATOM 42 O5* +U B 3 -1.004 -2.375 16.890 1.00 13.60 O ATOM 43 C5* +U B 3 -0.816 -1.007 16.569 1.00 13.00 C ATOM 44 C4* +U B 3 0.638 -1.121 16.289 1.00 2.40 C ATOM 45 O4* +U B 3 1.112 -2.249 15.429 1.00 8.70 O ATOM 46 C3* +U B 3 1.241 0.099 15.682 1.00 12.50 C ATOM 47 O3* +U B 3 1.761 0.810 16.839 1.00 4.40 O ATOM 48 C2* +U B 3 2.487 -0.347 14.821 1.00 8.90 C ATOM 49 O2* +U B 3 3.728 -0.420 15.587 1.00 6.50 O ATOM 50 C1* +U B 3 1.998 -1.770 14.423 1.00 5.80 C ATOM 51 N1 +U B 3 1.093 -1.571 13.256 1.00 12.90 N ATOM 52 C2 +U B 3 1.645 -1.391 12.014 1.00 6.10 C ATOM 53 O2 +U B 3 2.871 -1.381 11.791 1.00 5.80 O ATOM 54 N3 +U B 3 0.745 -1.213 10.991 1.00 9.40 N ATOM 55 C4 +U B 3 -0.628 -1.205 11.113 1.00 8.40 C ATOM 56 O4 +U B 3 -1.358 -1.037 10.124 1.00 9.30 O ATOM 57 C5 +U B 3 -1.137 -1.401 12.449 1.00 9.30 C ATOM 58 C6 +U B 3 -0.268 -1.575 13.455 1.00 13.50 C ATOM 59 P A B 4 1.682 2.394 16.944 1.00 10.10 P ATOM 60 O1P A B 4 2.447 2.838 18.132 1.00 21.30 O ATOM 61 O2P A B 4 0.272 2.820 16.826 1.00 10.80 O ATOM 62 O5* A B 4 2.470 2.823 15.631 1.00 9.90 O ATOM 63 C5* A B 4 3.865 2.934 15.510 1.00 6.70 C ATOM 64 C4* A B 4 3.879 4.261 14.926 1.00 4.30 C ATOM 65 O4* A B 4 3.382 4.325 13.623 1.00 6.70 O ATOM 66 C3* A B 4 3.500 5.515 15.702 1.00 5.80 C ATOM 67 O3* A B 4 4.649 6.334 15.722 1.00 7.20 O ATOM 68 C2* A B 4 2.309 6.017 14.831 1.00 4.50 C ATOM 69 O2* A B 4 2.386 7.452 14.811 1.00 4.00 O ATOM 70 C1* A B 4 2.741 5.574 13.445 1.00 9.60 C ATOM 71 N9 A B 4 1.704 5.532 12.382 1.00 13.30 N ATOM 72 C8 A B 4 0.389 5.430 12.587 1.00 5.20 C ATOM 73 N7 A B 4 -0.321 5.413 11.450 1.00 3.80 N ATOM 74 C5 A B 4 0.636 5.518 10.468 1.00 8.80 C ATOM 75 C6 A B 4 0.548 5.557 9.074 1.00 12.40 C ATOM 76 N6 A B 4 -0.597 5.495 8.403 1.00 6.30 N ATOM 77 N1 A B 4 1.732 5.668 8.396 1.00 8.90 N ATOM 78 C2 A B 4 2.917 5.731 9.098 1.00 8.00 C ATOM 79 N3 A B 4 3.095 5.702 10.404 1.00 8.00 N ATOM 80 C4 A B 4 1.895 5.592 11.025 1.00 8.80 C TER 81 A B 4 HETATM 82 I IDO B 3 -3.406 -1.480 12.665 1.00 11.10 I ANISOU 82 I IDO B 3 8419 47711 9404 791 4713 1968 I HETATM 83 C1 ET 5 0.721 2.355 6.560 1.00 13.50 C HETATM 84 C2 ET 5 1.035 2.394 5.231 1.00 5.80 C HETATM 85 C3 ET 5 2.416 2.411 4.809 1.00 4.40 C HETATM 86 C4 ET 5 3.394 2.388 5.774 1.00 11.90 C HETATM 87 N5 ET 5 4.082 2.326 8.096 1.00 13.30 N HETATM 88 C6 ET 5 3.780 2.287 9.412 1.00 8.80 C HETATM 89 C7 ET 5 2.177 2.227 11.248 1.00 3.60 C HETATM 90 C8 ET 5 0.871 2.210 11.696 1.00 6.30 C HETATM 91 C9 ET 5 -0.168 2.230 10.779 1.00 10.60 C HETATM 92 C10 ET 5 0.076 2.269 9.449 1.00 5.30 C HETATM 93 C11 ET 5 1.404 2.290 8.946 1.00 8.60 C HETATM 94 C12 ET 5 1.721 2.330 7.563 1.00 11.60 C HETATM 95 C13 ET 5 3.070 2.348 7.144 1.00 10.10 C HETATM 96 C14 ET 5 2.442 2.268 9.871 1.00 5.50 C HETATM 97 C15 ET 5 4.865 2.264 10.401 1.00 10.60 C HETATM 98 C16 ET 5 5.232 1.078 11.025 1.00 9.90 C HETATM 99 C17 ET 5 6.283 1.078 11.953 1.00 20.00 C HETATM 100 C18 ET 5 6.848 2.219 12.375 1.00 32.20 C HETATM 101 C19 ET 5 6.498 3.419 11.811 1.00 20.00 C HETATM 102 C20 ET 5 5.473 3.442 10.839 1.00 23.50 C HETATM 103 C21 ET 5 5.521 2.344 7.681 1.00 1.50 C HETATM 104 C22 ET 5 6.161 0.959 7.704 1.00 8.40 C HETATM 105 N23 ET 5 2.764 2.451 3.472 1.00 3.10 N HETATM 106 N24 ET 5 0.563 2.169 13.040 1.00 3.80 N HETATM 107 C1 ET 6 2.098 8.968 9.736 1.00 21.50 C HETATM 108 C2 ET 6 1.775 8.917 11.065 1.00 5.70 C HETATM 109 C3 ET 6 0.392 8.913 11.477 1.00 17.80 C HETATM 110 C4 ET 6 -0.582 8.961 10.505 1.00 16.20 C HETATM 111 N5 ET 6 -1.251 9.060 8.180 1.00 5.00 N HETATM 112 C6 ET 6 -0.942 9.108 6.867 1.00 4.90 C HETATM 113 C7 ET 6 0.674 9.168 5.042 1.00 5.40 C HETATM 114 C8 ET 6 1.981 9.173 4.603 1.00 10.80 C HETATM 115 C9 ET 6 3.016 9.127 5.528 1.00 2.50 C HETATM 116 C10 ET 6 2.762 9.077 6.854 1.00 10.20 C HETATM 117 C11 ET 6 1.432 9.069 7.350 1.00 7.20 C HETATM 118 C12 ET 6 1.104 9.016 8.730 1.00 10.00 C HETATM 119 C13 ET 6 -0.247 9.012 9.138 1.00 7.60 C HETATM 120 C14 ET 6 0.401 9.115 6.415 1.00 5.00 C HETATM 121 C15 ET 6 -2.020 9.158 5.872 1.00 10.20 C HETATM 122 C16 ET 6 -2.478 8.012 5.342 1.00 11.40 C HETATM 123 C17 ET 6 -3.433 8.067 4.360 1.00 19.40 C HETATM 124 C18 ET 6 -3.970 9.252 3.962 1.00 4.50 C HETATM 125 C19 ET 6 -3.555 10.420 4.583 1.00 52.10 C HETATM 126 C20 ET 6 -2.605 10.330 5.582 1.00 3.50 C HETATM 127 C21 ET 6 -2.696 9.056 8.588 1.00 10.00 C HETATM 128 C22 ET 6 -3.230 7.627 8.622 1.00 7.20 C HETATM 129 N23 ET 6 0.034 8.863 12.810 1.00 8.70 N HETATM 130 N24 ET 6 2.301 9.225 3.260 1.00 6.80 N HETATM 131 O HOH 7 -2.740 2.341 13.640 1.00 23.20 O HETATM 132 O HOH 8 0.231 2.510 1.519 1.00 16.20 O HETATM 133 O HOH 9 5.279 9.929 0.591 1.00 10.70 O HETATM 134 O HOH 10 -3.055 5.190 12.206 1.00 50.10 O HETATM 135 O HOH 11 -5.281 6.234 14.454 1.00 57.40 O HETATM 136 O HOH 12 -5.133 4.739 9.955 1.00 17.00 O HETATM 137 O HOH 13 8.992 5.359 1.208 1.00 7.20 O HETATM 138 O HOH 14 6.099 6.854 10.687 1.00 14.10 O HETATM 139 O HOH 15 7.030 6.150 13.472 1.00 18.90 O HETATM 140 O HOH 16 4.609 8.773 14.200 1.00 12.50 O HETATM 141 O HOH 17 6.012 8.236 7.029 1.00 30.50 O HETATM 142 O HOH 18 6.148 10.973 8.015 1.00 14.20 O HETATM 143 O HOH 19 -0.147 9.704 1.913 1.00 21.20 O HETATM 144 O HOH 20 13.315 6.291 2.953 1.00 13.90 O HETATM 145 O HOH 21 11.751 10.493 5.541 1.00 12.40 O HETATM 146 O HOH 22 7.922 8.913 2.642 1.00 23.60 O HETATM 147 O HOH 23 9.008 6.996 4.866 1.00 25.60 O HETATM 148 O HOH 24 -4.329 7.673 16.394 1.00 30.40 O HETATM 149 O HOH 25 12.263 7.108 5.204 1.00 32.20 O HETATM 150 O HOH 26 -2.435 8.632 0.111 1.00 15.30 O HETATM 151 O HOH 27 8.247 10.493 6.608 1.00 21.40 O HETATM 152 O HOH 28 -3.853 -0.085 8.548 1.00 36.20 O HETATM 153 O HOH 29 12.049 10.267 0.280 1.00 10.40 O HETATM 154 O HOH 30 12.976 9.027 2.389 1.00 20.00 O HETATM 155 O HOH 31 -1.180 4.344 15.328 1.00 13.10 O HETATM 156 O HOH 32 -1.181 6.770 16.029 1.00 10.10 O HETATM 157 O HOH 33 5.058 10.606 11.700 1.00 14.10 O CONECT 16 41 CONECT 41 16 CONECT 57 82 CONECT 82 57 CONECT 83 84 95 CONECT 84 83 85 CONECT 85 84 86 105 CONECT 86 85 96 CONECT 87 88 96 103 CONECT 88 87 93 97 CONECT 89 90 93 CONECT 90 89 91 106 CONECT 91 90 92 CONECT 92 91 94 CONECT 93 88 89 94 CONECT 94 92 93 95 CONECT 95 83 94 96 CONECT 96 86 87 95 CONECT 97 88 98 102 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 97 101 CONECT 103 87 104 CONECT 104 103 CONECT 105 85 CONECT 106 90 CONECT 107 108 119 CONECT 108 107 109 CONECT 109 108 110 129 CONECT 110 109 120 CONECT 111 112 120 127 CONECT 112 111 117 121 CONECT 113 114 117 CONECT 114 113 115 130 CONECT 115 114 116 CONECT 116 115 118 CONECT 117 112 113 118 CONECT 118 116 117 119 CONECT 119 107 118 120 CONECT 120 110 111 119 CONECT 121 112 122 126 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 121 125 CONECT 127 111 128 CONECT 128 127 CONECT 129 109 CONECT 130 114 MASTER 242 0 4 0 0 0 0 6 155 2 52 2 END