HEADER DEOXYRIBONUCLEIC ACID 18-AUG-88 DDB012 TITLE STRUCTURE OF A NOVEL DRUG-NUCLEIC ACID CRYSTALLINE COMPLEX: TITLE 2 1,10-PHENANTHROLINE-PLATINUM(II) ETHYLENEDIAMINE-5'- TITLE 3 PHOSPHORYL-THYMIDYLYL(3'-5') DEOXYADENOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*TP*A)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS U-DNA, SINGLE STRAND, OPEN, COMPLEXED WITH DRUG EXPDTA X-RAY DIFFRACTION AUTHOR S.VIJAY-KUMAR,T.D.SAKORE,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH S.VIJAY-KUMAR,T.D.SAKORE,H.M.SOBELL JRNL TITL STRUCTURE OF A NOVEL DRUG-NUCLEIC ACID CRYSTALLINE JRNL TITL 2 COMPLEX: 1,10-PHENANTHROLINE-PLATINUM(II) JRNL TITL 3 ETHYLENEDIAMINE-5'-PHOSPHORYL-THYMIDYLYL(3'-5') JRNL TITL 4 DEOXYADENOSINE JRNL REF J.BIOMOL.STRUCT.DYN. V. 2 333 1984 JRNL REFN ASTM JBSDD6 US ISSN 0739-1102 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.1 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10 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 : 2367 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) : 0.128 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 : 84 REMARK 3 HETEROGEN ATOMS : 21 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 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 : ENRAF-NONIUS CAD4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4244 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.100 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.500 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 <I/SIGMA(I)> 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 <I/SIGMA(I)> 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: MPD 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 12.37000 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 17 DISTANCE = 5.87 ANGSTROMS REMARK 525 0 HOH 21 DISTANCE = 5.32 ANGSTROMS REMARK 525 0 HOH 22 DISTANCE = 6.30 ANGSTROMS SEQRES 1 A 2 T A SEQRES 1 B 2 T A HET PT2 5 19 HET NH4 6 1 HET NH4 7 1 HETNAM PT2 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE HETNAM NH4 AMMONIUM ION FORMUL 3 PT2 C14 H14 N4 PT1 2+ FORMUL 4 NH4 2(H4 N1 1+) FORMUL 6 HOH *24(H2 O1) CRYST1 10.200 24.740 21.060 90.00 94.60 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 0.098039 0.000000 0.007888 0.00000 SCALE2 0.000000 0.040420 0.000000 0.00000 SCALE3 0.000000 0.000000 0.047637 0.00000 ATOM 1 O3P T A 1 3.186 14.844 13.855 1.00 1.00 O ATOM 2 P T A 1 3.996 14.468 12.757 1.00 9.30 P ATOM 3 O1P T A 1 5.219 14.844 13.330 1.00 9.80 O ATOM 4 O2P T A 1 3.531 15.660 11.892 1.00 9.00 O ATOM 5 O5* T A 1 4.089 12.927 12.247 1.00 5.00 O ATOM 6 C5* T A 1 3.277 12.152 11.506 1.00 6.60 C ATOM 7 C4* T A 1 4.091 11.648 10.507 1.00 5.00 C ATOM 8 O4* T A 1 4.140 12.392 9.333 1.00 5.20 O ATOM 9 C3* T A 1 5.447 11.175 10.714 1.00 6.00 C ATOM 10 O3* T A 1 5.783 9.938 10.024 1.00 2.80 O ATOM 11 C2* T A 1 6.277 12.249 10.080 1.00 7.00 C ATOM 12 C1* T A 1 5.482 12.593 8.871 1.00 0.20 C ATOM 13 N1 T A 1 5.494 14.020 8.370 1.00 5.00 N ATOM 14 C2 T A 1 5.549 14.263 7.011 1.00 3.70 C ATOM 15 O2 T A 1 5.578 13.337 6.251 1.00 8.10 O ATOM 16 N3 T A 1 5.597 15.522 6.585 1.00 5.40 N ATOM 17 C4 T A 1 5.603 16.593 7.431 1.00 5.80 C ATOM 18 O4 T A 1 5.589 17.652 6.797 1.00 7.70 O ATOM 19 C5 T A 1 5.500 16.358 8.815 1.00 5.90 C ATOM 20 C5M T A 1 5.500 17.350 9.856 1.00 10.00 C ATOM 21 C6 T A 1 5.482 15.079 9.255 1.00 7.20 C ATOM 22 P A A 2 5.558 8.431 10.609 1.00 5.90 P ATOM 23 O1P A A 2 6.126 7.543 9.644 1.00 4.20 O ATOM 24 O2P A A 2 4.481 8.605 11.493 1.00 4.90 O ATOM 25 O5* A A 2 6.698 8.431 11.835 1.00 4.40 O ATOM 26 C5* A A 2 8.110 8.431 11.651 1.00 8.40 C ATOM 27 C4* A A 2 8.839 8.906 12.715 1.00 4.60 C ATOM 28 O4* A A 2 8.741 7.793 13.624 1.00 1.50 O ATOM 29 C3* A A 2 10.325 9.030 12.402 1.00 9.80 C ATOM 30 O3* A A 2 10.480 9.263 11.044 1.00 1.00 O ATOM 31 C2* A A 2 10.983 7.909 13.089 1.00 9.20 C ATOM 32 C1* A A 2 9.982 7.471 14.117 1.00 3.00 C ATOM 33 N9 A A 2 9.916 5.918 14.107 1.00 5.40 N ATOM 34 C8 A A 2 9.962 5.378 15.314 1.00 5.50 C ATOM 35 N7 A A 2 9.948 4.067 15.247 1.00 5.20 N ATOM 36 C5 A A 2 9.848 3.830 13.907 1.00 4.40 C ATOM 37 C6 A A 2 9.743 2.744 13.122 1.00 4.80 C ATOM 38 N6 A A 2 9.772 1.539 13.592 1.00 7.30 N ATOM 39 N1 A A 2 9.571 2.882 11.781 1.00 9.50 N ATOM 40 C2 A A 2 9.627 4.137 11.275 1.00 5.80 C ATOM 41 N3 A A 2 9.678 5.220 11.970 1.00 10.00 N ATOM 42 C4 A A 2 9.795 5.044 13.278 1.00 5.30 C TER 43 A A 2 ATOM 44 O3P T B 3 -0.812 12.246 -2.582 1.00 2.90 O ATOM 45 P T B 3 0.403 11.974 -2.099 1.00 5.20 P ATOM 46 O1P T B 3 1.028 13.236 -1.364 1.00 10.00 O ATOM 47 O2P T B 3 1.613 11.257 -2.519 1.00 0.70 O ATOM 48 O5* T B 3 0.098 11.007 -0.964 1.00 7.20 O ATOM 49 C5* T B 3 1.048 10.341 -0.147 1.00 4.30 C ATOM 50 C4* T B 3 0.416 9.896 1.138 1.00 7.90 C ATOM 51 O4* T B 3 0.259 11.096 1.973 1.00 1.60 O ATOM 52 C3* T B 3 -1.008 9.344 0.970 1.00 7.80 C ATOM 53 O3* T B 3 -1.218 8.476 2.030 1.00 4.80 O ATOM 54 C2* T B 3 -1.870 10.544 1.404 1.00 7.90 C ATOM 55 C1* T B 3 -1.104 11.489 2.313 1.00 9.40 C ATOM 56 N1 T B 3 -1.219 12.890 2.040 1.00 4.10 N ATOM 57 C2 T B 3 -1.334 13.392 3.289 1.00 3.50 C ATOM 58 O2 T B 3 -1.388 12.828 4.408 1.00 8.00 O ATOM 59 N3 T B 3 -1.528 14.743 3.365 1.00 5.00 N ATOM 60 C4 T B 3 -1.563 15.547 2.223 1.00 4.00 C ATOM 61 O4 T B 3 -1.577 16.811 2.414 1.00 8.10 O ATOM 62 C5 T B 3 -1.422 14.921 0.995 1.00 6.30 C ATOM 63 C5M T B 3 -1.414 15.586 -0.298 1.00 7.30 C ATOM 64 C6 T B 3 -1.093 13.577 0.976 1.00 6.00 C ATOM 65 P A B 4 -0.799 6.875 1.904 1.00 5.50 P ATOM 66 O1P A B 4 -1.181 6.383 3.180 1.00 5.60 O ATOM 67 O2P A B 4 0.412 6.742 1.218 1.00 1.60 O ATOM 68 O5* A B 4 -1.929 6.237 0.945 1.00 3.70 O ATOM 69 C5* A B 4 -3.397 6.183 1.209 1.00 6.00 C ATOM 70 C4* A B 4 -4.194 7.125 0.309 1.00 0.20 C ATOM 71 O4* A B 4 -4.031 6.583 -0.955 1.00 9.70 O ATOM 72 C3* A B 4 -5.526 6.643 0.756 1.00 6.50 C ATOM 73 O3* A B 4 -6.073 7.620 1.574 1.00 3.00 O ATOM 74 C2* A B 4 -6.249 6.806 -0.552 1.00 0.50 C ATOM 75 C1* A B 4 -5.239 6.544 -1.690 1.00 4.20 C ATOM 76 N9 A B 4 -5.344 5.126 -2.202 1.00 5.30 N ATOM 77 C8 A B 4 -5.521 4.990 -3.546 1.00 7.30 C ATOM 78 N7 A B 4 -5.477 3.671 -3.911 1.00 4.50 N ATOM 79 C5 A B 4 -5.348 2.944 -2.756 1.00 4.20 C ATOM 80 C6 A B 4 -5.317 1.581 -2.309 1.00 5.40 C ATOM 81 N6 A B 4 -5.436 0.638 -3.315 1.00 6.20 N ATOM 82 N1 A B 4 -5.152 1.284 -0.949 1.00 9.50 N ATOM 83 C2 A B 4 -5.095 2.261 -0.067 1.00 8.50 C ATOM 84 N3 A B 4 -5.148 3.570 -0.420 1.00 2.00 N ATOM 85 C4 A B 4 -5.265 3.852 -1.778 1.00 8.00 C TER 86 A B 4 HETATM 87 PT PT2 5 1.980 18.555 4.419 0.50 9.90 PT HETATM 88 N1 PT2 5 1.887 16.808 3.296 1.00 10.10 N HETATM 89 C2 PT2 5 1.982 16.662 1.994 1.00 6.10 C HETATM 90 C3 PT2 5 1.893 15.386 1.427 1.00 8.90 C HETATM 91 C4 PT2 5 1.930 14.225 2.204 1.00 6.90 C HETATM 92 C5 PT2 5 2.020 13.280 4.436 1.00 5.20 C HETATM 93 C6 PT2 5 2.132 13.434 5.806 1.00 4.90 C HETATM 94 C7 PT2 5 2.225 15.190 7.788 1.00 4.50 C HETATM 95 C8 PT2 5 2.225 16.566 8.092 1.00 7.40 C HETATM 96 C9 PT2 5 2.047 17.518 7.011 1.00 5.70 C HETATM 97 N10 PT2 5 2.047 17.132 5.748 1.00 8.80 N HETATM 98 C11 PT2 5 1.949 15.698 4.123 1.00 3.60 C HETATM 99 C12 PT2 5 1.996 14.386 3.579 1.00 3.80 C HETATM 100 C13 PT2 5 2.138 14.775 6.371 1.00 5.00 C HETATM 101 C14 PT2 5 1.980 15.843 5.445 1.00 4.40 C HETATM 102 N15 PT2 5 1.850 20.044 2.998 1.00 4.70 N HETATM 103 C16 PT2 5 1.517 21.375 3.527 1.00 5.00 C HETATM 104 C17 PT2 5 2.442 21.511 4.635 1.00 6.40 C HETATM 105 N18 PT2 5 2.125 20.341 5.538 1.00 9.20 N HETATM 106 N NH4 6 4.030 7.751 13.947 1.00 3.80 N HETATM 107 N NH4 7 0.667 6.714 -1.539 1.00 3.00 N HETATM 108 O HOH 8 -0.889 10.960 8.687 0.50 8.70 O HETATM 109 O HOH 9 10.339 11.284 8.951 0.50 3.70 O HETATM 110 O HOH 10 9.981 13.174 11.371 1.00 7.50 O HETATM 111 O HOH 11 1.824 8.199 -3.310 1.00 9.00 O HETATM 112 O HOH 12 2.057 8.221 9.423 1.00 5.30 O HETATM 113 O HOH 13 2.430 5.797 3.017 1.00 2.70 O HETATM 114 O HOH 14 2.379 2.749 4.142 1.00 9.50 O HETATM 115 O HOH 15 2.010 9.394 4.518 1.00 7.70 O HETATM 116 O HOH 16 4.219 10.502 6.144 1.00 7.80 O HETATM 117 O HOH 17 3.625 9.658 19.483 1.00 8.00 O HETATM 118 O HOH 18 -0.696 -1.294 5.750 1.00 6.60 O HETATM 119 O HOH 19 -5.257 10.049 2.975 1.00 9.50 O HETATM 120 O HOH 20 0.876 6.136 8.376 1.00 9.80 O HETATM 121 O HOH 21 1.928 12.751 18.580 1.00 6.10 O HETATM 122 O HOH 22 7.821 1.890 5.806 1.00 6.10 O HETATM 123 O HOH 23 0.428 16.353 13.217 1.00 7.80 O HETATM 124 O HOH 24 0.304 1.761 6.556 1.00 9.80 O HETATM 125 O HOH 25 2.374 5.435 6.457 1.00 9.40 O HETATM 126 O HOH 26 4.761 6.826 6.854 1.00 9.20 O HETATM 127 O HOH 27 4.265 8.169 4.656 1.00 8.80 O HETATM 128 O HOH 28 4.204 4.127 2.779 1.00 9.70 O HETATM 129 O HOH 29 -0.314 7.773 5.924 1.00 9.50 O HETATM 130 O HOH 30 -0.283 3.894 2.026 1.00 9.70 O HETATM 131 O HOH 31 -0.486 10.467 6.008 1.00 9.20 O CONECT 87 88 97 102 105 CONECT 88 87 89 98 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 99 CONECT 92 93 99 CONECT 93 92 100 CONECT 94 95 100 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 87 96 101 CONECT 98 88 99 101 CONECT 99 91 92 98 CONECT 100 93 94 101 CONECT 101 97 98 100 CONECT 102 87 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 87 104 MASTER 208 0 3 0 0 0 0 6 129 2 19 2 END