HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB13 TITLE REPORTER MOLECULES AS PROBES OF DNA CONFORMATION: STRUCTURE TITLE 2 OF A CRYSTALLINE COMPLEX CONTAINING 2-METHYL-4- TITLE 3 NITROANILINE ETHYLENE DIMETHYLAMMONIUM HYDROBROMIDE-5- TITLE 4 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 N.K.VYAS,M.N.VYAS,S.C.JAIN,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH N.K.VYAS,M.N.VYAS,S.C.JAIN,H.M.SOBELL JRNL TITL REPORTER MOLECULES AS PROBES OF DNA CONFORMATION: JRNL TITL 2 STRUCTURE OF A CRYSTALLINE COMPLEX CONTAINING JRNL TITL 3 2-METHYL-4-NITROANILINE ETHYLENE DIMETHYLAMMONIUM JRNL TITL 4 HYDROBROMIDE-5-IODOCYTIDYLYL(3'-5')GUANOSINE JRNL REF BIOCHEM.BIOPHYS.RES.COMM. V. 121 188 1984 JRNL REFN ASTM BBRCA9 US ISSN 0006-291X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.14 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.14 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 : 2002 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) : 0.114 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 : 51 REMARK 3 SOLVENT ATOMS : 29 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) : 275.0 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 : ENRAF-NONIUS CAD4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4942 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.140 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 3.000 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: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,1/2+Z REMARK 290 3555 1/2-Y,1/2+X,3/4+Z REMARK 290 4555 1/2+Y,1/2-X,1/4+Z REMARK 290 5555 1/2-X,1/2+Y,3/4-Z REMARK 290 6555 1/2+X,1/2-Y,1/4-Z REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,1/2-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 11.98200 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 16.09600 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 16.09600 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 17.97300 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 16.09600 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 16.09600 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 5.99100 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 16.09600 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 16.09600 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 17.97300 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 16.09600 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 16.09600 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 5.99100 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 11.98200 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 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 23 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 29 O HOH 30 1.21 REMARK 500 O HOH 26 O HOH 27 1.28 REMARK 500 O HOH 24 O HOH 25 1.40 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 8 DISTANCE = 8.69 ANGSTROMS REMARK 525 0 HOH 12 DISTANCE = 5.04 ANGSTROMS REMARK 525 0 HOH 14 DISTANCE = 10.94 ANGSTROMS REMARK 525 0 HOH 22 DISTANCE = 9.97 ANGSTROMS REMARK 525 0 HOH 24 DISTANCE = 9.35 ANGSTROMS REMARK 525 0 HOH 25 DISTANCE = 9.51 ANGSTROMS REMARK 525 0 HOH 28 DISTANCE = 5.44 ANGSTROMS REMARK 525 0 HOH 32 DISTANCE = 9.01 ANGSTROMS REMARK 525 0 HOH 33 DISTANCE = 5.57 ANGSTROMS REMARK 525 0 HOH 34 DISTANCE = 10.36 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 FTNOTE 1 THESE ATOMS ARE DISORDERED (A). FTNOTE 2 THESE ATOMS ARE DISORDERED (B). FTNOTE 3 THESE ATOMS ARE DISORDERED (C). HET MNE 5 16 HET MNE 6 16 HET MNE 7 17 HET IDO A 1 1 HET IDO B 3 1 HETNAM MNE DIMETHYL-[2-[2-METHYL-4-NITRO-PHENYL-AMINO]-ETHYL]- HETNAM 2 MNE AMMONIUM HETNAM IDO IODO GROUP FORMUL 3 MNE 3(C11 H18 N3 O2 1+) FORMUL 6 IDO 2(I1) FORMUL 8 HOH *29(H2 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 32.192 32.192 23.964 90.00 90.00 90.00 P 43 21 2 16 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 0.031066 0.000000 0.000000 0.00000 SCALE2 0.000000 0.031066 0.000000 0.00000 SCALE3 0.000000 0.000000 0.041736 0.00000 ATOM 1 O5* +C A 1 3.760 11.624 -6.021 1.00 10.90 O ATOM 2 C5* +C A 1 4.565 10.900 -6.841 1.00 11.50 C ATOM 3 C4* +C A 1 5.170 9.770 -6.050 1.00 4.80 C ATOM 4 O4* +C A 1 5.907 10.307 -4.895 1.00 5.60 O ATOM 5 C3* +C A 1 4.220 8.775 -5.449 1.00 8.80 C ATOM 6 O3* +C A 1 3.695 7.771 -6.261 1.00 6.50 O ATOM 7 C2* +C A 1 5.025 8.167 -4.224 1.00 8.50 C ATOM 8 O2* +C A 1 5.952 7.223 -4.696 1.00 6.40 O ATOM 9 C1* +C A 1 5.752 9.461 -3.781 1.00 7.10 C ATOM 10 N1 +C A 1 5.006 10.156 -2.705 1.00 6.20 N ATOM 11 C2 +C A 1 5.234 9.725 -1.339 1.00 8.40 C ATOM 12 O2 +C A 1 5.794 8.656 -1.193 1.00 4.90 O ATOM 13 N3 +C A 1 4.783 10.571 -0.415 1.00 4.10 N ATOM 14 C4 +C A 1 4.091 11.714 -0.613 1.00 7.70 C ATOM 15 N4 +C A 1 3.679 12.383 0.405 1.00 5.70 N ATOM 16 C5 +C A 1 3.879 12.081 -2.020 1.00 9.70 C ATOM 17 C6 +C A 1 4.362 11.295 -2.976 1.00 2.70 C ATOM 18 P G A 2 2.176 7.223 -6.254 1.00 9.90 P ATOM 19 O1P G A 2 2.086 6.586 -7.569 1.00 15.50 O ATOM 20 O2P G A 2 1.207 8.257 -5.832 1.00 13.00 O ATOM 21 O5* G A 2 2.163 6.087 -5.139 1.00 9.30 O ATOM 22 C5* G A 2 3.097 4.993 -5.197 1.00 9.90 C ATOM 23 C4* G A 2 3.129 4.268 -3.850 1.00 7.60 C ATOM 24 O4* G A 2 3.798 5.208 -2.985 1.00 5.00 O ATOM 25 C3* G A 2 1.709 4.082 -3.227 1.00 12.90 C ATOM 26 O3* G A 2 1.133 2.868 -3.680 1.00 11.20 O ATOM 27 C2* G A 2 2.147 4.059 -1.713 1.00 5.60 C ATOM 28 O2* G A 2 2.698 2.839 -1.397 1.00 2.80 O ATOM 29 C1* G A 2 3.325 5.067 -1.663 1.00 5.80 C ATOM 30 N9 G A 2 2.900 6.354 -1.210 1.00 5.90 N ATOM 31 C8 G A 2 2.086 7.249 -1.847 1.00 3.20 C ATOM 32 N7 G A 2 1.738 8.331 -1.124 1.00 4.40 N ATOM 33 C5 G A 2 2.385 8.096 0.072 1.00 5.10 C ATOM 34 C6 G A 2 2.360 8.875 1.229 1.00 5.50 C ATOM 35 O6 G A 2 1.828 9.969 1.462 1.00 5.80 O ATOM 36 N1 G A 2 3.084 8.263 2.303 1.00 4.10 N ATOM 37 C2 G A 2 3.708 7.072 2.197 1.00 6.10 C ATOM 38 N2 G A 2 4.330 6.583 3.271 1.00 3.20 N ATOM 39 N3 G A 2 3.724 6.306 1.069 1.00 4.30 N ATOM 40 C4 G A 2 3.048 6.914 0.069 1.00 3.50 C TER 41 G A 2 HETATM 42 I IDO A 1 2.961 13.900 -2.513 1.00 6.50 I ATOM 43 O5* +C B 3 2.289 11.373 10.593 1.00 10.80 O ATOM 44 C5* +C B 3 2.575 10.243 11.415 1.00 6.80 C ATOM 45 C4* +C B 3 3.380 9.193 10.638 1.00 7.40 C ATOM 46 O4* +C B 3 2.572 8.633 9.558 1.00 7.30 O ATOM 47 C3* +C B 3 4.642 9.741 9.982 1.00 6.50 C ATOM 48 O3* +C B 3 5.717 9.908 10.840 1.00 5.60 O ATOM 49 C2* +C B 3 4.874 8.743 8.839 1.00 4.00 C ATOM 50 O2* +C B 3 5.450 7.542 9.359 1.00 8.70 O ATOM 51 C1* +C B 3 3.419 8.434 8.429 1.00 4.70 C ATOM 52 N1 +C B 3 2.984 9.387 7.310 1.00 4.90 N ATOM 53 C2 +C B 3 3.341 8.897 6.050 1.00 4.50 C ATOM 54 O2 +C B 3 4.153 7.999 5.863 1.00 4.90 O ATOM 55 N3 +C B 3 2.820 9.573 4.996 1.00 7.10 N ATOM 56 C4 +C B 3 2.012 10.661 5.142 1.00 6.60 C ATOM 57 N4 +C B 3 1.545 11.289 4.040 1.00 4.60 N ATOM 58 C5 +C B 3 1.667 11.109 6.421 1.00 7.20 C ATOM 59 C6 +C B 3 2.108 10.417 7.473 1.00 5.00 C ATOM 60 P G B 4 6.956 10.867 10.547 1.00 6.10 P ATOM 61 O1P G B 4 7.648 10.951 11.860 1.00 7.90 O ATOM 62 O2P G B 4 6.518 12.055 9.845 1.00 8.50 O ATOM 63 O5* G B 4 7.832 10.079 9.495 1.00 7.90 O ATOM 64 C5* G B 4 8.357 8.826 9.860 1.00 5.40 C ATOM 65 C4* G B 4 9.049 8.196 8.662 1.00 6.10 C ATOM 66 O4* G B 4 8.134 8.196 7.574 1.00 5.80 O ATOM 67 C3* G B 4 10.224 9.071 8.252 1.00 12.20 C ATOM 68 O3* G B 4 11.331 8.324 7.813 1.00 13.20 O ATOM 69 C2* G B 4 9.651 9.931 7.102 1.00 11.20 C ATOM 70 O2* G B 4 10.677 10.356 6.172 1.00 17.30 O ATOM 71 C1* G B 4 8.633 8.958 6.541 1.00 6.60 C ATOM 72 N9 G B 4 7.491 9.670 5.863 1.00 7.30 N ATOM 73 C8 G B 4 6.908 10.797 6.467 1.00 7.70 C ATOM 74 N7 G B 4 6.077 11.456 5.662 1.00 8.30 N ATOM 75 C5 G B 4 6.129 10.639 4.514 1.00 8.50 C ATOM 76 C6 G B 4 5.437 10.916 3.211 1.00 4.50 C ATOM 77 O6 G B 4 4.597 11.753 2.978 1.00 3.90 O ATOM 78 N1 G B 4 5.775 9.918 2.281 1.00 4.10 N ATOM 79 C2 G B 4 6.670 8.894 2.482 1.00 4.30 C ATOM 80 N2 G B 4 6.914 8.067 1.488 1.00 3.10 N ATOM 81 N3 G B 4 7.304 8.666 3.652 1.00 4.50 N ATOM 82 C4 G B 4 7.037 9.522 4.564 1.00 11.60 C TER 83 G B 4 HETATM 84 I IDO B 3 0.354 12.667 6.881 1.00 6.80 I HETATM 85 NO2 MNE 5 1.178 7.008 6.781 1.00 9.50 O HETATM 86 N8 MNE 5 -1.172 7.938 0.966 1.00 6.00 N HETATM 87 C9 MNE 5 -1.957 9.181 0.793 1.00 6.80 C HETATM 88 C10 MNE 5 -1.217 10.497 0.486 1.00 4.40 C HETATM 89 C13 MNE 5 0.035 11.669 -0.882 1.00 7.60 C HETATM 90 C12 MNE 5 -1.442 10.259 -1.843 1.00 14.60 C HETATM 91 N11 MNE 5 -0.470 10.314 -0.654 1.00 7.10 N HETATM 92 NO1 MNE 5 1.870 5.195 5.837 1.00 9.40 O HETATM 93 C1 MNE 5 -0.579 7.491 2.259 1.00 7.30 C HETATM 94 C2 MNE 5 0.077 6.206 2.310 1.00 6.20 C HETATM 95 C3 MNE 5 0.686 5.814 3.441 1.00 5.20 C HETATM 96 C4 MNE 5 0.586 6.712 4.543 1.00 3.70 C HETATM 97 N4 MNE 5 1.281 6.264 5.791 1.00 6.30 N HETATM 98 C7 MNE 5 0.084 5.315 1.040 1.00 7.20 C HETATM 99 C6 MNE 5 -0.621 8.389 3.383 1.00 7.40 C HETATM 100 C5 MNE 5 0.006 7.948 4.538 1.00 6.70 C HETATM 101 NO2 MNE 6 7.326 12.020 -2.259 1.00 11.20 O HETATM 102 N8 MNE 6 7.658 13.896 3.769 1.00 7.50 N HETATM 103 C9 MNE 6 6.911 15.126 4.025 1.00 6.60 C HETATM 104 C10 MNE 6 5.395 14.991 4.318 1.00 10.10 C HETATM 105 C13 MNE 6 5.723 14.630 6.735 1.00 12.50 C HETATM 106 C12 MNE 6 3.959 13.816 5.681 1.00 6.70 C HETATM 107 N11 MNE 6 5.237 14.189 5.449 1.00 8.40 N HETATM 108 NO1 MNE 6 8.759 10.619 -1.474 1.00 11.30 O HETATM 109 C1 MNE 6 7.796 13.304 2.561 1.00 4.40 C HETATM 110 C2 MNE 6 8.617 12.219 2.319 1.00 6.30 C HETATM 111 C3 MNE 6 8.666 11.633 1.018 1.00 5.10 C HETATM 112 C4 MNE 6 7.916 12.136 0.002 1.00 4.50 C HETATM 113 N4 MNE 6 7.948 11.524 -1.351 1.00 8.80 N HETATM 114 C7 MNE 6 9.496 11.704 3.436 1.00 7.30 C HETATM 115 C6 MNE 6 6.972 13.858 1.430 1.00 5.80 C HETATM 116 C5 MNE 6 7.062 13.256 0.170 1.00 3.20 C HETATM 117 NO2 MNE 7 -3.142 4.658 2.820 1.00 21.80 O HETATM 118 N8 MNE 7 -0.193 3.512 8.587 1.00 18.70 N HETATM 119 C9 MNE 7 -0.953 3.760 9.876 1.00 34.00 C HETATM 120 C10 MNE 7 -0.196 4.252 11.139 1.00 28.30 C HETATM 121 C13 MNE 7 1.552 4.989 9.848 1.00 38.00 C HETATM 122 C12 MNE 7 1.880 4.445 12.097 1.00 41.40 C HETATM 123 N11 MNE 7 1.194 4.107 10.902 1.00 26.30 N HETATM 124 NO1 MNE 7 -1.864 2.990 2.223 1.00 21.50 O HETATM 125 C1 MNE 7 -0.773 3.705 6.982 1.00 7.20 C HETATM 126 C2 MNE 7 -0.261 2.788 6.016 1.00 13.90 C HETATM 127 C3 MNE 7 -0.769 2.820 4.739 1.00 16.70 C HETATM 128 C4 MNE 7 -1.751 3.821 4.387 1.00 15.40 C HETATM 129 N4 MNE 7 -2.347 3.815 3.005 1.00 16.30 N HETATM 130 C7 MNE 7 0.740 1.722 6.342 1.00 6.40 C HETATM 131 C6 MNE 7 -1.713 4.658 6.582 1.00 14.40 C HETATM 132 C5 MNE 7 -2.211 4.700 5.322 1.00 10.70 C HETATM 133 BR MNE 7 0.924 14.292 2.161 1.00 8.50 BR HETATM 134 O HOH 8 -3.465 0.741 17.415 1.00 27.70 O HETATM 135 O HOH 9 9.629 13.482 6.209 1.00 17.60 O HETATM 136 O HOH 10 13.993 9.638 7.569 1.00 17.30 O HETATM 137 O HOH 11 12.539 7.009 9.850 1.00 18.80 O HETATM 138 O HOH 12 -0.452 5.592 15.426 1.00 22.40 O HETATM 139 O HOH 13 15.127 8.570 10.372 1.00 21.30 O HETATM 140 O HOH 14 -3.214 12.046 20.028 1.00 19.90 O HETATM 141 O HOH 15 0.338 0.930 1.129 1.00 27.60 O HETATM 142 O HOH 16 4.890 3.544 8.769 1.00 13.20 O HETATM 143 O HOH 17 8.644 16.743 7.059 1.00 27.60 O HETATM 144 O HOH 18 5.028 8.350 13.938 1.00 19.10 O HETATM 145 O HOH 19 5.643 5.994 7.080 1.00 10.90 O HETATM 146 O HOH 20 11.937 12.320 13.990 0.50 10.80 O HETATM 147 O HOH 21 11.342 12.838 9.418 0.50 12.00 O HETATM 148 O HOH 22 -5.859 4.037 17.947 0.50 12.70 O HETATM 149 O HOH 23 10.542 10.542 11.980 0.50 21.00 O HETATM 150 O HOH 24 7.606 -2.514 9.348 0.60 7.90 O HETATM 151 O HOH 25 8.179 -1.793 8.299 0.40 5.90 O HETATM 152 O HOH 26 3.988 13.375 10.010 0.60 19.10 O HETATM 153 O HOH 27 4.487 13.900 11.067 0.40 27.50 O HETATM 154 O HOH 28 0.251 9.239 15.168 0.35 8.50 O HETATM 155 O HOH 29 5.544 16.994 9.405 0.30 15.10 O HETATM 156 O HOH 30 4.566 17.458 8.861 0.35 6.00 O HETATM 157 O HOH 31 15.269 3.693 10.804 0.40 10.70 O HETATM 158 O HOH 32 0.956 10.922 19.489 0.60 10.20 O HETATM 159 O HOH 33 -0.867 12.986 14.892 0.50 18.00 O HETATM 160 O HOH 34 -2.373 15.455 18.890 0.50 23.90 O HETATM 161 O HOH 35 17.013 1.118 11.992 0.50 9.30 O HETATM 162 O HOH 36 15.629 0.603 13.689 0.50 17.00 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 85 97 CONECT 86 87 93 CONECT 87 86 88 CONECT 88 87 91 CONECT 89 91 CONECT 90 91 CONECT 91 88 89 90 CONECT 92 97 CONECT 93 86 94 99 CONECT 94 93 95 98 CONECT 95 94 96 CONECT 96 95 97 100 CONECT 97 85 92 96 CONECT 98 94 CONECT 99 93 100 CONECT 100 96 99 CONECT 101 113 CONECT 102 103 109 CONECT 103 102 104 CONECT 104 103 107 CONECT 105 107 CONECT 106 107 CONECT 107 104 105 106 CONECT 108 113 CONECT 109 102 110 115 CONECT 110 109 111 114 CONECT 111 110 112 CONECT 112 111 113 116 CONECT 113 101 108 112 CONECT 114 110 CONECT 115 109 116 CONECT 116 112 115 CONECT 117 129 CONECT 118 119 125 CONECT 119 118 120 CONECT 120 119 123 CONECT 121 123 CONECT 122 123 CONECT 123 120 121 122 CONECT 124 129 CONECT 125 118 126 131 CONECT 126 125 127 130 CONECT 127 126 128 CONECT 128 127 129 132 CONECT 129 117 124 128 CONECT 130 126 CONECT 131 125 132 CONECT 132 128 131 MASTER 260 3 5 0 0 0 0 6 160 2 52 2 END