HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB12 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION. II. STRUCTURE OF AN ETHIDIUMDINUCLEOSIDE TITLE 3 MONOPHOSPHATE CRYSTALLINE COMPLEX ETHIDIUM: 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 S.C.JAIN,C.-C.TSAI,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH S.C.JAIN,C.-C.TSAI,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION. II. STRUCTURE OF AN JRNL TITL 3 ETHIDIUMDINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE JRNL TITL 4 COMPLEX ETHIDIUM: 5-IODOCYTIDYLYL(3'-5') GUANOSINE JRNL REF J.MOL.BIOL. V. 114 317 1977 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 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 : 3180 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) : 0.158 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 : 50 REMARK 3 SOLVENT ATOMS : 35 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 I BONDED TO C5. REMARK 101 RESIDUE +C B 3 HAS I BONDED TO C5. 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) : 1.5400 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 : 3180 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.140 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: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -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 16.17000 REMARK 290 SMTRY3 2 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 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 33 DISTANCE = 6.92 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 ET 5 24 HET ET 6 24 HET IDO A 1 1 HET IDO B 3 1 HET MOH 34 2 HET MOH 35 2 HET MOH 36 2 HET MOH 37 2 HETNAM ET ETHIDIUM HETNAM IDO IODO GROUP HETNAM MOH METHANOL FORMUL 3 ET 2(C21 H20 N3 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *27(H2 O1) FORMUL 8 MOH 4(C1 H4 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 14.060 32.340 16.530 90.00 117.80 90.00 P 1 21 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 0.071124 0.000000 0.037499 0.00000 SCALE2 0.000000 0.030921 0.000000 0.00000 SCALE3 0.000000 0.000000 0.068390 0.00000 ATOM 1 O5* +C A 1 0.136 6.064 1.876 1.00 8.30 O ATOM 2 C5* +C A 1 -0.431 6.122 0.554 1.00 6.40 C ATOM 3 C4* +C A 1 -0.261 7.441 -0.140 1.00 6.60 C ATOM 4 O4* +C A 1 -1.028 8.486 0.509 1.00 6.90 O ATOM 5 C3* +C A 1 1.199 7.888 -0.091 1.00 8.60 C ATOM 6 O3* +C A 1 1.970 7.386 -1.145 1.00 8.90 O ATOM 7 C2* +C A 1 1.021 9.411 -0.142 1.00 9.10 C ATOM 8 O2* +C A 1 1.036 9.903 -1.484 1.00 9.80 O ATOM 9 C1* +C A 1 -0.224 9.641 0.540 1.00 4.30 C ATOM 10 N1 +C A 1 0.100 10.022 1.965 1.00 5.70 N ATOM 11 C2 +C A 1 0.297 11.377 2.223 1.00 5.90 C ATOM 12 O2 +C A 1 0.262 12.173 1.277 1.00 5.70 O ATOM 13 N3 +C A 1 0.533 11.769 3.487 1.00 5.00 N ATOM 14 C4 +C A 1 0.661 10.899 4.469 1.00 5.70 C ATOM 15 N4 +C A 1 0.994 11.296 5.688 1.00 4.90 N ATOM 16 C5 +C A 1 0.460 9.489 4.229 1.00 3.10 C ATOM 17 C6 +C A 1 0.184 9.120 2.971 1.00 4.40 C ATOM 18 P G A 2 3.417 6.743 -0.912 1.00 7.70 P ATOM 19 O1P G A 2 3.828 6.006 -2.130 1.00 9.20 O ATOM 20 O2P G A 2 3.422 5.963 0.345 1.00 10.30 O ATOM 21 O5* G A 2 4.327 8.053 -0.747 1.00 9.30 O ATOM 22 C5* G A 2 4.625 8.826 -1.926 1.00 7.20 C ATOM 23 C4* G A 2 5.935 9.482 -1.753 1.00 6.40 C ATOM 24 O4* G A 2 6.166 10.190 -0.523 1.00 7.30 O ATOM 25 C3* G A 2 7.054 8.457 -1.856 1.00 8.30 C ATOM 26 O3* G A 2 8.094 8.887 -2.743 1.00 8.80 O ATOM 27 C2* G A 2 7.577 8.324 -0.424 1.00 8.90 C ATOM 28 O2* G A 2 8.953 7.949 -0.341 1.00 8.80 O ATOM 29 C1* G A 2 7.359 9.728 -0.039 1.00 5.60 C ATOM 30 N9 G A 2 7.442 10.042 1.411 1.00 4.50 N ATOM 31 C8 G A 2 7.226 9.204 2.462 1.00 2.50 C ATOM 32 N7 G A 2 7.306 9.793 3.639 1.00 7.90 N ATOM 33 C5 G A 2 7.544 11.125 3.297 1.00 12.20 C ATOM 34 C6 G A 2 7.700 12.286 4.154 1.00 4.90 C ATOM 35 O6 G A 2 7.602 12.344 5.353 1.00 3.40 O ATOM 36 N1 G A 2 7.959 13.431 3.408 1.00 4.00 N ATOM 37 C2 G A 2 8.075 13.499 2.034 1.00 4.90 C ATOM 38 N2 G A 2 8.350 14.679 1.481 1.00 5.00 N ATOM 39 N3 G A 2 7.906 12.406 1.240 1.00 5.60 N ATOM 40 C4 G A 2 7.646 11.293 1.954 1.00 5.50 C TER 41 G A 2 HETATM 42 I IDO A 1 0.414 8.085 5.719 1.00 7.80 I ANISOU 42 I IDO A 1 14549 6098 12935 253 7904 431 I ATOM 43 O5* +C B 3 9.842 20.753 7.555 1.00 11.20 O ATOM 44 C5* +C B 3 9.578 21.842 6.776 1.00 12.10 C ATOM 45 C4* +C B 3 9.408 21.454 5.340 1.00 11.80 C ATOM 46 O4* +C B 3 10.153 20.251 5.024 1.00 6.90 O ATOM 47 C3* +C B 3 7.945 21.141 5.040 1.00 8.40 C ATOM 48 O3* +C B 3 7.145 22.324 4.732 1.00 5.90 O ATOM 49 C2* +C B 3 8.110 20.135 3.894 1.00 4.20 C ATOM 50 O2* +C B 3 8.116 20.782 2.620 1.00 4.60 O ATOM 51 C1* +C B 3 9.382 19.420 4.220 1.00 6.10 C ATOM 52 N1 +C B 3 9.122 18.185 5.015 1.00 7.60 N ATOM 53 C2 +C B 3 8.767 17.030 4.322 1.00 7.90 C ATOM 54 O2 +C B 3 8.697 17.082 3.090 1.00 6.70 O ATOM 55 N3 +C B 3 8.500 15.911 5.020 1.00 3.60 N ATOM 56 C4 +C B 3 8.488 15.902 6.336 1.00 2.10 C ATOM 57 N4 +C B 3 8.122 14.815 7.005 1.00 7.90 N ATOM 58 C5 +C B 3 8.854 17.085 7.080 1.00 3.60 C ATOM 59 C6 +C B 3 9.159 18.182 6.369 1.00 6.90 C ATOM 60 P G B 4 5.717 22.525 5.381 1.00 5.40 P ATOM 61 O1P G B 4 5.260 23.886 5.005 1.00 8.50 O ATOM 62 O2P G B 4 5.694 22.214 6.827 1.00 4.00 O ATOM 63 O5* G B 4 4.904 21.357 4.654 1.00 6.70 O ATOM 64 C5* G B 4 4.631 21.483 3.217 1.00 4.30 C ATOM 65 C4* G B 4 3.183 21.086 2.961 1.00 9.00 C ATOM 66 O4* G B 4 2.925 19.692 3.226 1.00 5.60 O ATOM 67 C3* G B 4 2.159 21.859 3.774 1.00 9.80 C ATOM 68 O3* G B 4 1.061 22.302 2.970 1.00 11.90 O ATOM 69 C2* G B 4 1.689 20.863 4.838 1.00 12.40 C ATOM 70 O2* G B 4 0.355 21.086 5.298 1.00 10.30 O ATOM 71 C1* G B 4 1.877 19.582 4.066 1.00 7.80 C ATOM 72 N9 G B 4 1.746 18.359 4.904 1.00 7.30 N ATOM 73 C8 G B 4 1.919 18.240 6.248 1.00 8.00 C ATOM 74 N7 G B 4 1.801 17.004 6.698 1.00 7.60 N ATOM 75 C5 G B 4 1.583 16.277 5.529 1.00 6.20 C ATOM 76 C6 G B 4 1.403 14.844 5.352 1.00 6.20 C ATOM 77 O6 G B 4 1.444 14.013 6.239 1.00 6.70 O ATOM 78 N1 G B 4 1.176 14.530 4.020 1.00 3.00 N ATOM 79 C2 G B 4 1.111 15.426 2.968 1.00 7.00 C ATOM 80 N2 G B 4 0.861 14.951 1.752 1.00 6.60 N ATOM 81 N3 G B 4 1.300 16.762 3.145 1.00 6.30 N ATOM 82 C4 G B 4 1.527 17.079 4.436 1.00 3.00 C TER 83 G B 4 HETATM 84 I IDO B 3 9.011 17.079 9.091 1.00 7.40 I ANISOU 84 I IDO B 3 16814 7851 8926 884 2604 -1321 I HETATM 85 C1 ET 5 4.610 14.679 5.518 1.00 5.10 C HETATM 86 C2 ET 5 4.822 15.940 5.956 1.00 6.70 C HETATM 87 C3 ET 5 5.028 16.982 5.050 1.00 5.20 C HETATM 88 C4 ET 5 4.965 16.733 3.707 1.00 6.10 C HETATM 89 N5 ET 5 4.664 15.164 1.853 1.00 4.60 N HETATM 90 C6 ET 5 4.412 13.945 1.372 1.00 4.80 C HETATM 91 C7 ET 5 4.070 11.542 1.709 1.00 6.00 C HETATM 92 C8 ET 5 3.923 10.456 2.527 1.00 6.80 C HETATM 93 C9 ET 5 3.912 10.672 3.908 1.00 8.60 C HETATM 94 C10 ET 5 4.084 11.908 4.454 1.00 6.40 C HETATM 95 C11 ET 5 4.303 13.046 3.647 1.00 4.40 C HETATM 96 C12 ET 5 4.539 14.365 4.131 1.00 6.20 C HETATM 97 C13 ET 5 4.733 15.420 3.234 1.00 5.60 C HETATM 98 C14 ET 5 4.257 12.833 2.239 1.00 8.30 C HETATM 99 C15 ET 5 4.301 13.712 -0.085 1.00 9.90 C HETATM 100 C16 ET 5 3.038 13.605 -0.665 1.00 9.60 C HETATM 101 C17 ET 5 2.910 13.230 -1.964 1.00 11.70 C HETATM 102 C18 ET 5 4.010 12.955 -2.731 1.00 9.20 C HETATM 103 C19 ET 5 5.266 13.091 -2.185 1.00 11.70 C HETATM 104 C20 ET 5 5.403 13.463 -0.879 1.00 7.70 C HETATM 105 C21 ET 5 4.756 16.312 0.893 1.00 10.20 C HETATM 106 C22 ET 5 3.426 16.988 0.734 1.00 12.00 C HETATM 107 N23 ET 5 5.244 18.240 5.532 1.00 7.70 N HETATM 108 N24 ET 5 3.753 9.172 2.013 1.00 5.40 N HETATM 109 C1 ET 6 11.905 15.232 3.174 1.00 10.90 C HETATM 110 C2 ET 6 12.166 16.510 3.539 1.00 8.50 C HETATM 111 C3 ET 6 12.163 16.878 4.884 1.00 7.70 C HETATM 112 C4 ET 6 11.944 15.927 5.844 1.00 8.90 C HETATM 113 N5 ET 6 11.460 13.609 6.467 1.00 6.70 N HETATM 114 C6 ET 6 11.244 12.328 6.160 1.00 5.00 C HETATM 115 C7 ET 6 10.863 10.565 4.507 1.00 6.20 C HETATM 116 C8 ET 6 10.784 10.132 3.211 1.00 8.30 C HETATM 117 C9 ET 6 11.069 11.054 2.196 1.00 6.00 C HETATM 118 C10 ET 6 11.374 12.357 2.455 1.00 6.00 C HETATM 119 C11 ET 6 11.404 12.855 3.774 1.00 8.30 C HETATM 120 C12 ET 6 11.669 14.207 4.135 1.00 10.20 C HETATM 121 C13 ET 6 11.682 14.589 5.479 1.00 11.70 C HETATM 122 C14 ET 6 11.171 11.904 4.811 1.00 9.10 C HETATM 123 C15 ET 6 11.059 11.313 7.220 1.00 10.60 C HETATM 124 C16 ET 6 12.123 10.478 7.565 1.00 11.40 C HETATM 125 C17 ET 6 11.933 9.434 8.414 1.00 10.90 C HETATM 126 C18 ET 6 10.700 9.181 8.955 1.00 11.90 C HETATM 127 C19 ET 6 9.645 10.012 8.653 1.00 11.20 C HETATM 128 C20 ET 6 9.829 11.064 7.798 1.00 11.40 C HETATM 129 C21 ET 6 11.589 13.990 7.911 1.00 6.00 C HETATM 130 C22 ET 6 13.023 13.961 8.345 1.00 7.30 C HETATM 131 N23 ET 6 12.427 18.175 5.210 1.00 13.70 N HETATM 132 N24 ET 6 10.465 8.813 2.898 1.00 13.20 N HETATM 133 C MOH 34 12.220 0.472 2.079 1.00 29.20 C HETATM 134 O MOH 34 10.839 0.815 2.546 1.00 19.90 O HETATM 135 C MOH 35 -2.726 2.180 14.085 1.00 19.70 C HETATM 136 O MOH 35 -3.789 1.413 14.135 1.00 23.20 O HETATM 137 C MOH 36 5.531 2.513 13.852 1.00 15.40 C HETATM 138 O MOH 36 6.393 1.860 13.046 1.00 21.30 O HETATM 139 C MOH 37 2.302 3.234 0.121 1.00 20.70 C HETATM 140 O MOH 37 2.570 3.289 1.613 1.00 27.30 O HETATM 141 O HOH 7 8.389 0.621 2.790 1.00 25.20 O HETATM 142 O HOH 8 1.657 16.814 9.311 1.00 17.50 O HETATM 143 O HOH 9 4.705 16.820 11.952 1.00 27.30 O HETATM 144 O HOH 10 1.329 2.358 6.171 1.00 13.70 O HETATM 145 O HOH 11 12.663 19.126 7.766 1.00 19.80 O HETATM 146 O HOH 12 11.252 3.014 0.826 1.00 21.60 O HETATM 147 O HOH 13 1.603 19.216 10.886 1.00 25.30 O HETATM 148 O HOH 14 -6.065 3.929 12.028 1.00 17.00 O HETATM 149 O HOH 15 -0.488 4.143 14.363 1.00 18.50 O HETATM 150 O HOH 16 -0.810 4.401 6.095 1.00 16.60 O HETATM 151 O HOH 17 3.149 4.864 6.567 1.00 15.90 O HETATM 152 O HOH 18 9.508 5.436 0.385 1.00 23.90 O HETATM 153 O HOH 19 2.549 5.660 2.632 1.00 20.70 O HETATM 154 O HOH 20 6.057 5.841 1.755 1.00 21.40 O HETATM 155 O HOH 21 3.968 7.102 4.995 1.00 20.70 O HETATM 156 O HOH 22 7.342 7.697 5.748 1.00 20.90 O HETATM 157 O HOH 23 4.263 8.004 7.207 1.00 25.70 O HETATM 158 O HOH 24 -0.832 24.219 3.945 1.00 21.20 O HETATM 159 O HOH 25 1.516 10.313 8.285 1.00 12.80 O HETATM 160 O HOH 26 5.969 11.164 7.318 1.00 18.70 O HETATM 161 O HOH 27 1.128 11.655 11.066 1.00 24.70 O HETATM 162 O HOH 28 2.175 12.613 13.603 1.00 17.20 O HETATM 163 O HOH 29 7.253 13.253 9.575 1.00 21.60 O HETATM 164 O HOH 30 5.272 13.492 13.862 1.00 26.90 O HETATM 165 O HOH 31 3.020 13.825 8.408 1.00 18.10 O HETATM 166 O HOH 32 3.993 15.630 14.397 1.00 20.70 O HETATM 167 O HOH 33 0.426 15.636 13.337 1.00 21.60 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 85 86 97 CONECT 86 85 87 CONECT 87 86 88 107 CONECT 88 87 98 CONECT 89 90 98 105 CONECT 90 89 95 99 CONECT 91 92 95 CONECT 92 91 93 108 CONECT 93 92 94 CONECT 94 93 96 CONECT 95 90 91 96 CONECT 96 94 95 97 CONECT 97 85 96 98 CONECT 98 88 89 97 CONECT 99 90 100 104 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 99 103 CONECT 105 89 106 CONECT 106 105 CONECT 107 87 CONECT 108 92 CONECT 109 110 121 CONECT 110 109 111 CONECT 111 110 112 131 CONECT 112 111 122 CONECT 113 114 122 129 CONECT 114 113 119 123 CONECT 115 116 119 CONECT 116 115 117 132 CONECT 117 116 118 CONECT 118 117 120 CONECT 119 114 115 120 CONECT 120 118 119 121 CONECT 121 109 120 122 CONECT 122 112 113 121 CONECT 123 114 124 128 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 123 127 CONECT 129 113 130 CONECT 130 129 CONECT 131 111 CONECT 132 116 CONECT 133 134 CONECT 134 133 CONECT 135 136 CONECT 136 135 CONECT 137 138 CONECT 138 137 CONECT 139 140 CONECT 140 139 MASTER 211 0 8 0 0 0 0 6 165 2 60 2 END