HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB11 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION: VI. STRUCTURE OF TWO DRUG-DINUCLEOSIDE TITLE 3 MONOPHOSPHATE CRYSTALLINE COMPLEXES, ELLIPTICINE: 5- TITLE 4 IODOCYTIDYLYL (3'-5') GUANOSINE AND 3,5,6,8-TETRAMETHYL-N- TITLE 5 METHYL PHENANTHROLINIUM-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 S.C.JAIN,K.K.BHANDARY,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH S.C.JAIN,K.K.BHANDARY,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION: VI. STRUCTURE OF TWO JRNL TITL 3 DRUG-DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE JRNL TITL 4 COMPLEXES, ELLIPTICINE: 5-IODOCYTIDYLYL (3'-5') JRNL TITL 5 GUANOSINE AND 3,5,6,8-TETRAMETHYL-N-METHYL JRNL TITL 6 PHENANTHROLINIUM-5-IODOCYTIDYLYL (3'-5') GUANOSINE JRNL REF J.MOL.BIOL. V. 135 813 1979 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.54 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.54 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.500 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 : 1191 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) : 0.215 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 : 40 REMARK 3 SOLVENT ATOMS : 24 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 : 1191 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.542 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL 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: ETHANOL, 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 9.55500 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 25 DISTANCE = 11.36 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 HET EL 5 19 HET EL 6 19 HET IDO A 1 1 HET IDO B 3 1 HET MOH 27 2 HET MOH 28 2 HETNAM EL ELLIPTICINE HETNAM IDO IODO GROUP HETNAM MOH METHANOL FORMUL 3 EL 2(C17 H15 N2 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *20(H2 O1) FORMUL 8 MOH 2(C1 H4 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 13.880 19.110 21.420 90.00 105.40 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 0.072046 0.000000 0.019845 0.00000 SCALE2 0.000000 0.052329 0.000000 0.00000 SCALE3 0.000000 0.000000 0.048424 0.00000 ATOM 1 O5* +C A 1 11.981 8.703 11.969 1.00 3.90 O ATOM 2 C5* +C A 1 12.460 10.002 12.312 1.00 4.10 C ATOM 3 C4* +C A 1 12.151 10.977 11.244 1.00 1.50 C ATOM 4 O4* +C A 1 12.937 10.673 10.045 1.00 1.50 O ATOM 5 C3* +C A 1 10.738 10.961 10.718 1.00 12.80 C ATOM 6 O3* +C A 1 9.877 11.785 11.606 1.00 1.50 O ATOM 7 C2* +C A 1 10.851 11.556 9.289 1.00 1.50 C ATOM 8 O2* +C A 1 10.989 12.964 9.351 1.00 2.90 O ATOM 9 C1* +C A 1 12.157 10.919 8.894 1.00 3.50 C ATOM 10 N1 +C A 1 11.890 9.721 8.083 1.00 5.20 N ATOM 11 C2 +C A 1 11.624 9.907 6.714 1.00 3.00 C ATOM 12 O2 +C A 1 11.607 11.076 6.276 1.00 4.10 O ATOM 13 N3 +C A 1 11.375 8.850 5.956 1.00 1.50 N ATOM 14 C4 +C A 1 11.312 7.627 6.458 1.00 1.50 C ATOM 15 N4 +C A 1 10.974 6.606 5.693 1.00 5.40 N ATOM 16 C5 +C A 1 11.571 7.405 7.882 1.00 1.50 C ATOM 17 C6 +C A 1 11.855 8.483 8.605 1.00 6.10 C ATOM 18 P G A 2 8.259 11.573 11.821 1.00 5.10 P ATOM 19 O1P G A 2 7.819 12.418 12.969 1.00 5.00 O ATOM 20 O2P G A 2 7.918 10.128 11.903 1.00 7.50 O ATOM 21 O5* G A 2 7.704 12.116 10.367 1.00 5.90 O ATOM 22 C5* G A 2 7.454 13.461 10.148 1.00 7.70 C ATOM 23 C4* G A 2 6.161 13.753 9.433 1.00 4.30 C ATOM 24 O4* G A 2 6.052 12.951 8.262 1.00 5.10 O ATOM 25 C3* G A 2 4.954 13.396 10.354 1.00 12.50 C ATOM 26 O3* G A 2 3.936 14.397 10.237 1.00 10.40 O ATOM 27 C2* G A 2 4.461 12.123 9.795 1.00 1.50 C ATOM 28 O2* G A 2 3.056 11.844 9.964 1.00 12.10 O ATOM 29 C1* G A 2 4.862 12.207 8.397 1.00 12.70 C ATOM 30 N9 G A 2 4.673 10.768 7.705 1.00 11.10 N ATOM 31 C8 G A 2 4.696 9.580 8.335 1.00 1.50 C ATOM 32 N7 G A 2 4.474 8.554 7.562 1.00 5.50 N ATOM 33 C5 G A 2 4.343 9.148 6.292 1.00 5.80 C ATOM 34 C6 G A 2 4.125 8.546 4.995 1.00 12.70 C ATOM 35 O6 G A 2 4.033 7.348 4.785 1.00 4.90 O ATOM 36 N1 G A 2 4.027 9.492 4.008 1.00 1.50 N ATOM 37 C2 G A 2 4.111 10.881 4.178 1.00 2.40 C ATOM 38 N2 G A 2 3.958 11.651 3.112 1.00 5.90 N ATOM 39 N3 G A 2 4.348 11.434 5.404 1.00 9.00 N ATOM 40 C4 G A 2 4.442 10.497 6.369 1.00 1.50 C TER 41 G A 2 HETATM 42 I IDO A 1 11.622 5.553 8.665 1.00 5.20 I ATOM 43 O5* +C B 3 3.268 6.968 -4.149 1.00 12.70 O ATOM 44 C5* +C B 3 2.811 8.038 -4.956 1.00 2.70 C ATOM 45 C4* +C B 3 2.998 9.356 -4.242 1.00 1.50 C ATOM 46 O4* +C B 3 2.088 9.435 -3.089 1.00 14.10 O ATOM 47 C3* +C B 3 4.341 9.614 -3.616 1.00 11.20 C ATOM 48 O3* +C B 3 5.250 10.382 -4.345 1.00 6.00 O ATOM 49 C2* +C B 3 4.073 10.598 -2.472 1.00 9.30 C ATOM 50 O2* +C B 3 3.921 11.911 -3.027 1.00 4.20 O ATOM 51 C1* +C B 3 2.843 10.031 -2.024 1.00 1.50 C ATOM 52 N1 +C B 3 3.254 8.991 -0.954 1.00 6.80 N ATOM 53 C2 +C B 3 3.560 9.461 0.318 1.00 2.70 C ATOM 54 O2 +C B 3 3.650 10.686 0.489 1.00 8.40 O ATOM 55 N3 +C B 3 3.736 8.586 1.301 1.00 1.50 N ATOM 56 C4 +C B 3 3.698 7.277 1.097 1.00 8.70 C ATOM 57 N4 +C B 3 4.009 6.429 2.061 1.00 10.80 N ATOM 58 C5 +C B 3 3.418 6.786 -0.213 1.00 6.30 C ATOM 59 C6 +C B 3 3.199 7.661 -1.189 1.00 10.00 C ATOM 60 P G B 4 6.633 9.972 -5.037 1.00 3.30 P ATOM 61 O1P G B 4 6.779 10.679 -6.334 1.00 12.60 O ATOM 62 O2P G B 4 6.832 8.504 -5.072 1.00 8.40 O ATOM 63 O5* G B 4 7.662 10.532 -3.876 1.00 10.70 O ATOM 64 C5* G B 4 7.594 11.921 -3.263 1.00 5.70 C ATOM 65 C4* G B 4 8.900 12.387 -2.662 1.00 8.00 C ATOM 66 O4* G B 4 9.221 11.665 -1.441 1.00 5.80 O ATOM 67 C3* G B 4 10.078 12.135 -3.604 1.00 7.60 C ATOM 68 O3* G B 4 10.974 13.226 -3.630 1.00 12.20 O ATOM 69 C2* G B 4 10.750 10.881 -3.040 1.00 3.10 C ATOM 70 O2* G B 4 12.140 10.795 -3.323 1.00 11.80 O ATOM 71 C1* G B 4 10.440 11.013 -1.536 1.00 9.20 C ATOM 72 N9 G B 4 10.506 9.769 -0.644 1.00 2.40 N ATOM 73 C8 G B 4 10.311 8.470 -0.985 1.00 7.40 C ATOM 74 N7 G B 4 10.348 7.652 0.058 1.00 1.70 N ATOM 75 C5 G B 4 10.530 8.527 1.125 1.00 1.50 C ATOM 76 C6 G B 4 10.648 8.210 2.548 1.00 2.60 C ATOM 77 O6 G B 4 10.541 7.149 3.091 1.00 12.80 O ATOM 78 N1 G B 4 10.871 9.375 3.290 1.00 1.90 N ATOM 79 C2 G B 4 11.005 10.644 2.780 1.00 1.50 C ATOM 80 N2 G B 4 11.243 11.646 3.632 1.00 1.50 N ATOM 81 N3 G B 4 10.891 10.908 1.462 1.00 5.20 N ATOM 82 C4 G B 4 10.647 9.794 0.733 1.00 1.50 C TER 83 G B 4 HETATM 84 I IDO B 3 3.148 4.778 -0.615 1.00 2.90 I HETATM 85 C1 EL 5 8.423 7.558 8.421 1.00 12.50 C HETATM 86 C2 EL 5 8.455 8.871 8.851 1.00 12.00 C HETATM 87 C3 EL 5 8.262 9.897 7.961 1.00 10.50 C HETATM 88 C4 EL 5 8.050 9.672 6.608 1.00 8.30 C HETATM 89 C5 EL 5 8.010 8.374 6.129 1.00 11.30 C HETATM 90 C6 EL 5 8.203 7.306 7.085 1.00 1.50 C HETATM 91 N7 EL 5 7.846 10.608 5.508 1.00 12.20 N HETATM 92 C8 EL 5 7.664 9.813 4.269 1.00 1.50 C HETATM 93 C9 EL 5 7.758 8.502 4.626 1.00 3.70 C HETATM 94 C10 EL 5 7.424 10.203 2.988 1.00 12.20 C HETATM 95 C11 EL 5 7.304 11.684 2.623 1.00 12.60 C HETATM 96 C12 EL 5 7.275 9.263 1.964 1.00 7.30 C HETATM 97 C13 EL 5 7.370 7.881 2.224 1.00 5.60 C HETATM 98 C14 EL 5 7.618 7.520 3.626 1.00 1.50 C HETATM 99 C15 EL 5 7.734 6.014 4.000 1.00 5.00 C HETATM 100 C16 EL 5 7.045 9.620 0.638 1.00 2.10 C HETATM 101 C17 EL 5 6.914 8.745 -0.349 1.00 1.50 C HETATM 102 N18 EL 5 7.011 7.317 -0.105 1.00 8.30 N HETATM 103 C19 EL 5 7.238 6.962 1.227 1.00 1.50 C HETATM 104 C1 EL 6 -0.402 7.191 -0.568 1.00 1.50 C HETATM 105 C2 EL 6 -0.387 8.533 -1.014 1.00 5.90 C HETATM 106 C3 EL 6 -0.141 9.561 -0.122 1.00 1.50 C HETATM 107 C4 EL 6 0.086 9.312 1.249 1.00 12.10 C HETATM 108 C5 EL 6 0.081 8.028 1.702 1.00 1.50 C HETATM 109 C6 EL 6 -0.165 6.950 0.770 1.00 1.50 C HETATM 110 N7 EL 6 0.358 10.251 2.319 1.00 1.50 N HETATM 111 C8 EL 6 0.535 9.452 3.564 1.00 1.50 C HETATM 112 C9 EL 6 0.381 8.131 3.228 1.00 4.90 C HETATM 113 C10 EL 6 0.799 9.834 4.845 1.00 1.50 C HETATM 114 C11 EL 6 0.981 11.284 5.221 1.00 12.90 C HETATM 115 C12 EL 6 0.940 8.900 5.861 1.00 13.40 C HETATM 116 C13 EL 6 0.786 7.529 5.596 1.00 9.90 C HETATM 117 C14 EL 6 0.495 7.157 4.198 1.00 7.90 C HETATM 118 C15 EL 6 0.324 5.658 3.837 1.00 4.00 C HETATM 119 C16 EL 6 1.200 9.244 7.172 1.00 2.50 C HETATM 120 C17 EL 6 1.329 8.355 8.161 1.00 14.10 C HETATM 121 N18 EL 6 1.179 6.946 7.924 1.00 13.10 N HETATM 122 C19 EL 6 0.913 6.593 6.617 1.00 2.20 C HETATM 123 C MOH 27 8.014 4.969 10.377 1.00 16.60 C HETATM 124 O MOH 27 7.458 3.944 11.100 1.00 26.40 O HETATM 125 C MOH 28 5.339 4.563 19.670 1.00 3.10 C HETATM 126 O MOH 28 4.769 4.539 18.379 1.00 8.00 O HETATM 127 O HOH 7 11.017 3.627 5.838 1.00 6.40 O HETATM 128 O HOH 8 -0.401 4.395 16.614 1.00 17.50 O HETATM 129 O HOH 9 3.911 5.399 6.375 1.00 17.90 O HETATM 130 O HOH 10 8.303 3.581 7.226 1.00 16.30 O HETATM 131 O HOH 11 7.218 3.608 0.543 1.00 4.80 O HETATM 132 O HOH 12 11.149 13.845 6.968 1.00 23.60 O HETATM 133 O HOH 13 2.361 7.667 10.325 1.00 12.80 O HETATM 134 O HOH 14 1.025 4.420 14.330 1.00 10.70 O HETATM 135 O HOH 15 7.164 8.055 15.044 1.00 6.70 O HETATM 136 O HOH 16 1.141 7.455 12.442 1.00 6.30 O HETATM 137 O HOH 17 12.627 14.504 4.002 1.00 11.00 O HETATM 138 O HOH 18 9.522 8.234 13.039 1.00 13.10 O HETATM 139 O HOH 19 3.163 5.376 16.649 1.00 15.90 O HETATM 140 O HOH 20 4.128 6.450 12.341 1.00 4.10 O HETATM 141 O HOH 21 4.709 6.211 8.519 1.00 17.70 O HETATM 142 O HOH 22 4.622 6.090 14.714 1.00 14.20 O HETATM 143 O HOH 23 0.728 13.281 1.136 1.00 18.80 O HETATM 144 O HOH 24 9.163 4.657 2.426 1.00 19.40 O HETATM 145 O HOH 25 -4.586 12.660 18.328 1.00 27.20 O HETATM 146 O HOH 26 3.662 7.571 16.727 1.00 14.40 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 85 86 90 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 91 CONECT 89 88 90 93 CONECT 90 85 89 CONECT 91 88 92 CONECT 92 91 93 94 CONECT 93 89 92 98 CONECT 94 92 95 96 CONECT 95 94 CONECT 96 94 97 100 CONECT 97 96 98 103 CONECT 98 93 97 99 CONECT 99 98 CONECT 100 96 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 97 102 CONECT 104 105 109 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 110 CONECT 108 107 109 112 CONECT 109 104 108 CONECT 110 107 111 CONECT 111 110 112 113 CONECT 112 108 111 117 CONECT 113 111 114 115 CONECT 114 113 CONECT 115 113 116 119 CONECT 116 115 117 122 CONECT 117 112 116 118 CONECT 118 117 CONECT 119 115 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 116 121 CONECT 123 124 CONECT 124 123 CONECT 125 126 CONECT 126 125 MASTER 209 0 6 0 0 0 0 6 144 2 46 2 END