HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB17 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 1 REMARK 1 THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^4 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)) : 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 : 1409 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) : 0.141 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 : 59 REMARK 3 SOLVENT ATOMS : 21 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 : 1409 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.344 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 9.56000 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 20 DISTANCE = 10.47 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. HET TNP 5 19 HET TNP 6 38 HET IDO A 1 1 HET IDO B 3 1 HET MOH 25 2 HET MOH 26 2 HETNAM TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM HETNAM IDO IODO GROUP HETNAM MOH METHANOL FORMUL 3 TNP 2(C17 H19 N2 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *17(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 13.990 19.120 21.310 90.00 104.90 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 0.071480 0.000000 0.019019 0.00000 SCALE2 0.000000 0.052301 0.000000 0.00000 SCALE3 0.000000 0.000000 0.048559 0.00000 ATOM 1 O5* +C A 1 12.500 8.744 11.903 1.00 14.00 O ATOM 2 C5* +C A 1 12.194 9.931 12.449 1.00 10.20 C ATOM 3 C4* +C A 1 12.152 11.019 11.392 1.00 8.80 C ATOM 4 O4* +C A 1 13.054 10.711 10.307 1.00 9.90 O ATOM 5 C3* +C A 1 10.766 11.113 10.801 1.00 8.10 C ATOM 6 O3* +C A 1 9.912 11.942 11.574 1.00 9.20 O ATOM 7 C2* +C A 1 11.122 11.665 9.374 1.00 7.40 C ATOM 8 O2* +C A 1 11.127 13.067 9.349 1.00 10.30 O ATOM 9 C1* +C A 1 12.429 11.044 9.100 1.00 9.40 C ATOM 10 N1 +C A 1 12.120 9.870 8.186 1.00 8.10 N ATOM 11 C2 +C A 1 11.932 10.136 6.841 1.00 9.80 C ATOM 12 O2 +C A 1 12.019 11.292 6.409 1.00 14.00 O ATOM 13 N3 +C A 1 11.665 9.101 6.015 1.00 6.70 N ATOM 14 C4 +C A 1 11.559 7.866 6.446 1.00 9.90 C ATOM 15 N4 +C A 1 11.323 6.860 5.622 1.00 9.20 N ATOM 16 C5 +C A 1 11.756 7.560 7.889 1.00 4.70 C ATOM 17 C6 +C A 1 12.031 8.612 8.678 1.00 8.50 C ATOM 18 P G A 2 8.396 11.592 11.611 1.00 11.80 P ATOM 19 O1P G A 2 7.798 12.374 12.719 1.00 14.10 O ATOM 20 O2P G A 2 8.148 10.149 11.660 1.00 12.80 O ATOM 21 O5* G A 2 7.914 12.109 10.183 1.00 13.60 O ATOM 22 C5* G A 2 7.626 13.491 10.064 1.00 15.00 C ATOM 23 C4* G A 2 6.270 13.703 9.514 1.00 10.20 C ATOM 24 O4* G A 2 6.024 12.881 8.367 1.00 7.80 O ATOM 25 C3* G A 2 5.130 13.397 10.484 1.00 13.40 C ATOM 26 O3* G A 2 4.122 14.399 10.470 1.00 14.50 O ATOM 27 C2* G A 2 4.566 12.072 10.029 1.00 13.70 C ATOM 28 O2* G A 2 3.211 11.858 10.319 1.00 14.70 O ATOM 29 C1* G A 2 4.898 12.170 8.563 1.00 11.20 C ATOM 30 N9 G A 2 4.841 10.862 7.828 1.00 10.00 N ATOM 31 C8 G A 2 4.916 9.686 8.491 1.00 6.30 C ATOM 32 N7 G A 2 4.696 8.646 7.731 1.00 6.30 N ATOM 33 C5 G A 2 4.540 9.195 6.481 1.00 5.70 C ATOM 34 C6 G A 2 4.325 8.529 5.175 1.00 3.80 C ATOM 35 O6 G A 2 4.292 7.352 4.891 1.00 9.10 O ATOM 36 N1 G A 2 4.212 9.464 4.154 1.00 6.30 N ATOM 37 C2 G A 2 4.272 10.843 4.302 1.00 4.60 C ATOM 38 N2 G A 2 4.082 11.592 3.229 1.00 7.70 N ATOM 39 N3 G A 2 4.480 11.430 5.505 1.00 7.40 N ATOM 40 C4 G A 2 4.603 10.541 6.503 1.00 4.80 C TER 41 G A 2 HETATM 42 I IDO A 1 11.660 5.646 8.748 1.00 10.00 I ANISOU 42 I IDO A 1 1654 867 1046 -31 -86 243 I ATOM 43 O5* +C B 3 3.922 7.025 -4.339 1.00 13.40 O ATOM 44 C5* +C B 3 3.290 8.111 -5.056 1.00 8.10 C ATOM 45 C4* +C B 3 3.256 9.453 -4.292 1.00 13.10 C ATOM 46 O4* +C B 3 2.410 9.336 -3.136 1.00 8.40 O ATOM 47 C3* +C B 3 4.630 9.810 -3.771 1.00 11.30 C ATOM 48 O3* +C B 3 5.363 10.518 -4.730 1.00 7.20 O ATOM 49 C2* +C B 3 4.250 10.621 -2.562 1.00 6.00 C ATOM 50 O2* +C B 3 4.137 12.009 -2.893 1.00 12.50 O ATOM 51 C1* +C B 3 3.053 10.028 -2.098 1.00 6.80 C ATOM 52 N1 +C B 3 3.398 9.067 -0.968 1.00 9.50 N ATOM 53 C2 +C B 3 3.593 9.558 0.303 1.00 4.40 C ATOM 54 O2 +C B 3 3.702 10.774 0.465 1.00 9.40 O ATOM 55 N3 +C B 3 3.669 8.680 1.332 1.00 6.00 N ATOM 56 C4 +C B 3 3.642 7.398 1.139 1.00 7.30 C ATOM 57 N4 +C B 3 3.811 6.541 2.136 1.00 6.90 N ATOM 58 C5 +C B 3 3.445 6.858 -0.198 1.00 9.60 C ATOM 59 C6 +C B 3 3.324 7.740 -1.184 1.00 4.40 C ATOM 60 P G B 4 6.836 10.097 -4.944 1.00 9.90 P ATOM 61 O1P G B 4 7.403 10.818 -6.092 1.00 14.80 O ATOM 62 O2P G B 4 6.925 8.614 -5.015 1.00 11.20 O ATOM 63 O5* G B 4 7.551 10.615 -3.600 1.00 12.30 O ATOM 64 C5* G B 4 7.569 12.057 -3.313 1.00 4.90 C ATOM 65 C4* G B 4 8.794 12.508 -2.766 1.00 6.90 C ATOM 66 O4* G B 4 9.057 11.856 -1.499 1.00 10.10 O ATOM 67 C3* G B 4 10.003 12.210 -3.618 1.00 9.00 C ATOM 68 O3* G B 4 10.938 13.313 -3.639 1.00 13.50 O ATOM 69 C2* G B 4 10.662 10.992 -2.982 1.00 5.80 C ATOM 70 O2* G B 4 12.091 10.896 -3.173 1.00 12.00 O ATOM 71 C1* G B 4 10.286 11.338 -1.573 1.00 7.20 C ATOM 72 N9 G B 4 10.452 10.080 -0.801 1.00 6.10 N ATOM 73 C8 G B 4 10.295 8.820 -1.260 1.00 5.60 C ATOM 74 N7 G B 4 10.422 7.885 -0.288 1.00 9.50 N ATOM 75 C5 G B 4 10.632 8.669 0.836 1.00 6.10 C ATOM 76 C6 G B 4 10.811 8.248 2.232 1.00 11.10 C ATOM 77 O6 G B 4 10.756 7.116 2.690 1.00 7.00 O ATOM 78 N1 G B 4 10.987 9.329 3.062 1.00 3.70 N ATOM 79 C2 G B 4 11.054 10.661 2.675 1.00 7.40 C ATOM 80 N2 G B 4 11.259 11.583 3.604 1.00 5.00 N ATOM 81 N3 G B 4 10.885 11.021 1.390 1.00 7.70 N ATOM 82 C4 G B 4 10.666 9.983 0.577 1.00 6.80 C TER 83 G B 4 HETATM 84 I IDO B 3 3.273 4.780 -0.612 1.00 8.20 I ANISOU 84 I IDO B 3 1466 887 668 0 241 0 I HETATM 85 N1 TNP 5 7.280 7.040 2.341 1.00 9.20 N HETATM 86 C2 TNP 5 7.073 7.002 1.054 1.00 9.40 C HETATM 87 C3 TNP 5 6.937 8.157 0.206 1.00 7.20 C HETATM 88 C4 TNP 5 7.044 9.363 0.764 1.00 8.90 C HETATM 89 C5 TNP 5 7.472 10.745 2.838 1.00 9.80 C HETATM 90 C6 TNP 5 7.747 10.801 4.123 1.00 14.40 C HETATM 91 C7 TNP 5 8.010 9.602 6.324 1.00 8.70 C HETATM 92 C8 TNP 5 8.115 8.461 6.975 1.00 15.10 C HETATM 93 C9 TNP 5 8.127 7.229 6.262 1.00 7.20 C HETATM 94 N10 TNP 5 7.793 7.235 5.002 1.00 14.00 N HETATM 95 C11 TNP 5 7.696 8.357 4.265 1.00 4.30 C HETATM 96 C12 TNP 5 7.407 8.260 2.869 1.00 13.30 C HETATM 97 C13 TNP 5 7.279 9.499 2.119 1.00 7.60 C HETATM 98 C14 TNP 5 7.821 9.619 4.899 1.00 10.40 C HETATM 99 C15 TNP 5 6.652 7.954 -1.246 1.00 14.40 C HETATM 100 C16 TNP 5 7.301 12.046 2.031 1.00 12.20 C HETATM 101 C17 TNP 5 7.879 12.158 4.848 1.00 14.60 C HETATM 102 C18 TNP 5 8.360 8.464 8.534 1.00 11.30 C HETATM 103 C19 TNP 5 7.675 5.994 4.244 1.00 16.00 C HETATM 104 N1 ATNP 6 1.040 9.505 6.028 1.00 15.00 N HETATM 105 N1 BTNP 6 0.090 7.013 1.491 1.00 6.10 N HETATM 106 C2 ATNP 6 1.204 8.828 7.152 1.00 26.40 C HETATM 107 C2 BTNP 6 -0.101 6.851 0.196 1.00 1.70 C HETATM 108 C3 ATNP 6 1.110 7.438 7.249 1.00 16.80 C HETATM 109 C3 BTNP 6 -0.254 7.958 -0.721 1.00 6.80 C HETATM 110 C4 ATNP 6 0.860 6.705 6.131 1.00 13.80 C HETATM 111 C4 BTNP 6 -0.159 9.189 -0.237 1.00 3.60 C HETATM 112 C5 ATNP 6 0.443 6.688 3.655 1.00 20.50 C HETATM 113 C5 BTNP 6 0.213 10.717 1.738 1.00 10.50 C HETATM 114 C6 ATNP 6 0.262 7.361 2.523 1.00 2.50 C HETATM 115 C6 BTNP 6 0.365 10.872 3.027 1.00 16.80 C HETATM 116 C7 ATNP 6 0.103 9.556 1.337 1.00 9.70 C HETATM 117 C7 BTNP 6 0.622 9.851 5.297 1.00 17.60 C HETATM 118 C8 ATNP 6 0.182 10.916 1.376 1.00 11.80 C HETATM 119 C8 BTNP 6 0.700 8.690 6.071 1.00 17.10 C HETATM 120 C9 ATNP 6 0.507 11.543 2.574 1.00 8.60 C HETATM 121 C9 BTNP 6 0.683 7.453 5.451 1.00 13.90 C HETATM 122 N10ATNP 6 0.694 10.820 3.670 1.00 14.00 N HETATM 123 N10BTNP 6 0.498 7.382 4.160 1.00 6.00 N HETATM 124 C11ATNP 6 0.606 9.474 3.690 1.00 10.90 C HETATM 125 C11BTNP 6 0.375 8.438 3.340 1.00 11.20 C HETATM 126 C12ATNP 6 0.788 8.765 4.920 1.00 5.90 C HETATM 127 C12BTNP 6 0.185 8.233 1.934 1.00 13.60 C HETATM 128 C13ATNP 6 0.698 7.365 4.901 1.00 7.30 C HETATM 129 C13BTNP 6 0.077 9.413 1.116 1.00 7.50 C HETATM 130 C14ATNP 6 0.315 8.791 2.492 1.00 10.30 C HETATM 131 C14BTNP 6 0.456 9.744 3.902 1.00 8.30 C HETATM 132 C15ATNP 6 1.291 6.749 8.614 1.00 9.50 C HETATM 133 C15BTNP 6 -0.509 7.661 -2.210 1.00 5.00 C HETATM 134 C16ATNP 6 0.379 5.149 3.655 1.00 13.70 C HETATM 135 C16BTNP 6 0.135 11.967 0.851 1.00 12.20 C HETATM 136 C17ATNP 6 -0.016 6.602 1.211 1.00 13.30 C HETATM 137 C17BTNP 6 0.495 12.262 3.643 1.00 8.90 C HETATM 138 C18ATNP 6 -0.034 11.755 0.101 1.00 16.50 C HETATM 139 C18BTNP 6 0.898 8.818 7.620 1.00 12.50 C HETATM 140 C19ATNP 6 1.011 11.474 4.924 1.00 15.20 C HETATM 141 C19BTNP 6 0.400 6.063 3.497 1.00 12.10 C HETATM 142 C MOH 25 11.494 4.541 1.932 1.00 23.70 C HETATM 143 O MOH 25 10.048 4.660 1.672 1.00 33.90 O HETATM 144 C MOH 26 -1.697 4.899 13.386 1.00 17.80 C HETATM 145 O MOH 26 -3.158 4.914 13.384 1.00 23.60 O HETATM 146 O HOH 8 8.558 7.715 14.630 1.00 23.20 O HETATM 147 O HOH 9 7.767 4.287 9.807 1.00 24.20 O HETATM 148 O HOH 10 7.998 15.805 5.733 1.00 22.70 O HETATM 149 O HOH 11 14.428 12.686 -2.714 1.00 23.60 O HETATM 150 O HOH 12 12.208 14.413 4.355 1.00 16.70 O HETATM 151 O HOH 13 7.505 9.872 14.996 1.00 21.90 O HETATM 152 O HOH 14 4.767 1.793 7.644 1.00 21.80 O HETATM 153 O HOH 15 4.905 5.623 7.877 1.00 23.30 O HETATM 154 O HOH 16 5.472 14.556 5.444 1.00 24.10 O HETATM 155 O HOH 17 4.535 17.068 4.262 1.00 15.20 O HETATM 156 O HOH 18 5.785 8.895 11.504 1.00 21.10 O HETATM 157 O HOH 19 3.615 14.707 3.294 1.00 21.40 O HETATM 158 O HOH 20 4.750 4.625 19.879 1.00 21.00 O HETATM 159 O HOH 21 8.115 3.776 7.173 1.00 15.00 O HETATM 160 O HOH 22 10.691 3.568 5.684 1.00 14.70 O HETATM 161 O HOH 23 9.335 7.747 12.243 1.00 14.40 O HETATM 162 O HOH 24 2.780 3.704 6.641 1.00 23.40 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 85 86 96 CONECT 86 85 87 CONECT 87 86 88 99 CONECT 88 87 97 CONECT 89 90 97 100 CONECT 90 89 98 101 CONECT 91 92 98 CONECT 92 91 93 102 CONECT 93 92 94 CONECT 94 93 95 103 CONECT 95 94 96 98 CONECT 96 85 95 97 CONECT 97 88 89 96 CONECT 98 90 91 95 CONECT 99 87 CONECT 100 89 CONECT 101 90 CONECT 102 92 CONECT 103 94 CONECT 104 106 126 CONECT 105 107 127 CONECT 106 104 108 CONECT 107 105 109 CONECT 108 106 110 132 CONECT 109 107 111 133 CONECT 110 108 128 CONECT 111 109 129 CONECT 112 114 128 134 CONECT 113 115 129 135 CONECT 114 112 130 136 CONECT 115 113 131 137 CONECT 116 118 130 CONECT 117 119 131 CONECT 118 116 120 138 CONECT 119 117 121 139 CONECT 120 118 122 CONECT 121 119 123 CONECT 122 120 124 140 CONECT 123 121 125 141 CONECT 124 122 126 130 CONECT 125 123 127 131 CONECT 126 104 124 128 CONECT 127 105 125 129 CONECT 128 110 112 126 CONECT 129 111 113 127 CONECT 130 114 116 124 CONECT 131 115 117 125 CONECT 132 108 CONECT 133 109 CONECT 134 112 CONECT 135 113 CONECT 136 114 CONECT 137 115 CONECT 138 118 CONECT 139 119 CONECT 140 122 CONECT 141 123 CONECT 142 143 CONECT 143 142 CONECT 144 145 CONECT 145 144 MASTER 211 1 6 0 0 0 0 6 160 2 65 2 END