HEADER DEOXYRIBONUCLEIC ACID 11-JUL-90 BDBP23 TITLE MOLECULAR STRUCTURE OF DEOXYCYTIDYL-3'-METHYLPHOSPHONATE TITLE 2 (RP) 5'-DEOXYGUANIDINE, D[CP(CH3)G]. A NEUTRAL TITLE 3 DINUCLEOTIDE WITH WATSON-CRICK BASE PAIRING AND A RIGHT TITLE 4 HANDED HELICAL TWIST COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP(CH3)*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS B-DNA, DOUBLE HELIX, MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR F.HAN,W.WATT,D.J.DUCHAMP,L.CALLAHAN,F.J.KEZDY,K.AGARWAL REVDAT 2 21-SEP-01 5 REVDAT 1 11-JUL-90 0 JRNL AUTH F.HAN,W.WATT,D.J.DUCHAMP,L.CALLAHAN,F.J.KEZDY, JRNL AUTH 2 K.AGARWAL JRNL TITL MOLECULAR STRUCTURE OF JRNL TITL 2 DEOXYCYTIDYL-3'-METHYLPHOSPHONATE (RP) JRNL TITL 3 5'-DEOXYGUANIDINE, D[CP(CH3)G]. A NEUTRAL JRNL TITL 4 DINUCLEOTIDE WITH WATSON-CRICK BASE PAIRING AND A JRNL TITL 5 RIGHT HANDED HELICAL TWIST JRNL REF NUCLEIC ACIDS RES. V. 18 2759 1990 JRNL REFN ASTM NARHAD UK ISSN 0305-1048 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 0.8 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 3.000 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 : 4087 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) : 0.109 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 : 74 REMARK 3 HETEROGEN ATOMS : 2 REMARK 3 SOLVENT ATOMS : 12 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) : 123.0 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 : NICOLET P1 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5570 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.800 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: TRIETHYLAMMONIUM_ACETATE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 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,1/4+Z REMARK 290 4555 1/2+Y,1/2-X,3/4+Z REMARK 290 5555 1/2-X,1/2+Y,1/4-Z REMARK 290 6555 1/2+X,1/2-Y,3/4-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 15.16750 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 9.63000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 9.63000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 7.58375 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 9.63000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 9.63000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 22.75125 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 9.63000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 9.63000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 7.58375 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 9.63000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 9.63000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 22.75125 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 15.16750 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 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 +G A 2 O1P REMARK 470 +G B 4 O1P 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 9 O HOH 14 1.29 REMARK 500 O HOH 8 O HOH 15 1.44 SEQRES 1 A 2 C +G SEQRES 1 B 2 C +G MODRES +G A 2 G GUANINE MODIFIED WITH CH3 MODRES +G B 4 G GUANINE MODIFIED WITH CH3 FTNOTE 1 O5* AND C5* OF EACH DINUCLEOTIDE AND SOME WATERS ARE FTNOTE 1 PARTIALLY DISORDERED HET CH3 A 2 1 HET CH3 B 4 1 HETNAM CH3 METHYL GROUP FORMUL 3 CH3 2(C1 H3) FORMUL 5 HOH *12(H2 O1) LINK C CH3 A 2 P +G A 2 LINK C CH3 B 4 P +G B 4 CRYST1 19.260 19.260 30.335 90.00 90.00 90.00 P 41 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 0.051921 0.000000 0.000000 0.00000 SCALE2 0.000000 0.051921 0.000000 0.00000 SCALE3 0.000000 0.000000 0.032965 0.00000 ATOM 1 O5* C A 1 10.071 1.188 22.139 1.00 17.40 O ATOM 2 C5* C A 1 9.214 1.288 23.176 1.00 9.80 C ATOM 3 C4* C A 1 8.307 2.469 22.970 1.00 4.30 C ATOM 4 O4* C A 1 9.085 3.669 23.070 1.00 3.90 O ATOM 5 C3* C A 1 7.621 2.535 21.583 1.00 4.60 C ATOM 6 O3* C A 1 6.157 2.700 21.793 1.00 4.00 O ATOM 7 C2* C A 1 8.083 3.812 20.965 1.00 6.30 C ATOM 8 C1* C A 1 8.586 4.632 22.142 1.00 3.00 C ATOM 9 N1 C A 1 9.634 5.593 21.847 1.00 2.90 N ATOM 10 C2 C A 1 9.218 6.862 21.501 1.00 3.60 C ATOM 11 O2 C A 1 8.020 7.147 21.492 1.00 4.30 O ATOM 12 N3 C A 1 10.181 7.781 21.204 1.00 3.60 N ATOM 13 C4 C A 1 11.481 7.402 21.131 1.00 4.10 C ATOM 14 N4 C A 1 12.400 8.345 20.840 1.00 3.60 N ATOM 15 C5 C A 1 11.883 6.094 21.359 1.00 3.40 C ATOM 16 C6 C A 1 10.917 5.221 21.711 1.00 4.00 C ATOM 17 P +G A 2 5.269 1.381 21.750 1.00 3.30 P ATOM 18 O2P +G A 2 5.872 0.223 22.454 1.00 3.30 O ATOM 19 O5* +G A 2 5.092 0.973 20.236 1.00 3.50 O ATOM 20 C5* +G A 2 4.389 1.845 19.257 1.00 3.70 C ATOM 21 C4* +G A 2 5.237 1.988 18.022 1.00 3.30 C ATOM 22 O4* +G A 2 6.360 2.868 18.380 1.00 3.40 O ATOM 23 C3* +G A 2 5.878 0.734 17.427 1.00 3.70 C ATOM 24 O3* +G A 2 5.325 0.526 16.123 1.00 3.40 O ATOM 25 C2* +G A 2 7.378 1.036 17.367 1.00 4.50 C ATOM 26 C1* +G A 2 7.365 2.583 17.418 1.00 3.90 C ATOM 27 N9 +G A 2 8.594 3.211 17.782 1.00 2.70 N ATOM 28 C8 +G A 2 9.771 2.641 18.198 1.00 5.00 C ATOM 29 N7 +G A 2 10.730 3.486 18.419 1.00 3.60 N ATOM 30 C5 +G A 2 10.146 4.711 18.104 1.00 3.50 C ATOM 31 C6 +G A 2 10.693 5.998 18.052 1.00 3.70 C ATOM 32 O6 +G A 2 11.882 6.389 18.234 1.00 3.60 O ATOM 33 N1 +G A 2 9.753 6.961 17.673 1.00 3.40 N ATOM 34 C2 +G A 2 8.411 6.685 17.321 1.00 4.00 C ATOM 35 N2 +G A 2 7.673 7.739 16.966 1.00 3.90 N ATOM 36 N3 +G A 2 7.929 5.470 17.355 1.00 3.10 N ATOM 37 C4 +G A 2 8.821 4.520 17.706 1.00 3.80 C TER 38 +G A 2 HETATM 39 C CH3 A 2 3.752 1.992 22.396 1.00 3.50 C ATOM 40 O5* C B 3 11.296 16.381 16.435 1.00 14.00 O ATOM 41 C5* C B 3 10.033 16.413 15.905 1.00 11.90 C ATOM 42 C4* C B 3 9.247 15.267 15.908 1.00 5.30 C ATOM 43 O4* C B 3 9.963 14.056 15.723 1.00 3.80 O ATOM 44 C3* C B 3 8.184 14.934 16.997 1.00 3.90 C ATOM 45 O3* C B 3 6.841 14.876 16.347 1.00 3.50 O ATOM 46 C2* C B 3 8.511 13.561 17.482 1.00 3.30 C ATOM 47 C1* C B 3 9.289 12.931 16.305 1.00 3.60 C ATOM 48 N1 C B 3 10.287 11.966 16.687 1.00 2.90 N ATOM 49 C2 C B 3 9.853 10.651 16.945 1.00 4.20 C ATOM 50 O2 C B 3 8.627 10.443 16.869 1.00 4.70 O ATOM 51 N3 C B 3 10.705 9.682 17.267 1.00 3.30 N ATOM 52 C4 C B 3 12.020 9.986 17.376 1.00 5.00 C ATOM 53 N4 C B 3 12.918 9.012 17.676 1.00 3.70 N ATOM 54 C5 C B 3 12.504 11.358 17.154 1.00 4.10 C ATOM 55 C6 C B 3 11.596 12.274 16.812 1.00 3.90 C ATOM 56 P +G B 4 5.957 16.171 16.217 1.00 3.30 P ATOM 57 O2P +G B 4 6.683 17.357 15.710 1.00 4.00 O ATOM 58 O5* +G B 4 5.458 16.544 17.670 1.00 3.20 O ATOM 59 C5* +G B 4 4.540 15.691 18.444 1.00 4.00 C ATOM 60 C4* +G B 4 5.075 15.512 19.830 1.00 4.00 C ATOM 61 O4* +G B 4 6.250 14.642 19.724 1.00 3.70 O ATOM 62 C3* +G B 4 5.570 16.808 20.531 1.00 3.80 C ATOM 63 O3* +G B 4 4.827 16.980 21.741 1.00 3.80 O ATOM 64 C2* +G B 4 7.065 16.544 20.828 1.00 4.00 C ATOM 65 C1* +G B 4 7.090 15.005 20.880 1.00 4.00 C ATOM 66 N9 +G B 4 8.336 14.372 20.728 1.00 3.50 N ATOM 67 C8 +G B 4 9.553 14.919 20.537 1.00 4.20 C ATOM 68 N7 +G B 4 10.574 14.048 20.446 1.00 4.10 N ATOM 69 C5 +G B 4 9.900 12.843 20.661 1.00 3.60 C ATOM 70 C6 +G B 4 10.422 11.562 20.691 1.00 4.10 C ATOM 71 O6 +G B 4 11.596 11.119 20.516 1.00 4.10 O ATOM 72 N1 +G B 4 9.395 10.572 20.919 1.00 3.80 N ATOM 73 C2 +G B 4 8.087 10.905 21.113 1.00 3.70 C ATOM 74 N2 +G B 4 7.234 9.826 21.347 1.00 3.80 N ATOM 75 N3 +G B 4 7.592 12.120 21.056 1.00 3.60 N ATOM 76 C4 +G B 4 8.561 13.054 20.834 1.00 3.30 C TER 77 +G B 4 HETATM 78 C CH3 B 4 4.597 15.595 15.231 1.00 3.60 C HETATM 79 O HOH 5 14.139 12.080 20.294 1.00 9.30 O HETATM 80 O HOH 6 15.302 7.775 20.409 0.70 9.10 O HETATM 81 O HOH 7 13.166 14.951 14.682 1.00 7.80 O HETATM 82 O HOH 8 13.911 4.698 18.969 0.60 5.80 O HETATM 83 O HOH 9 13.160 2.475 19.718 0.50 5.00 O HETATM 84 O HOH 10 15.724 9.541 18.231 0.80 8.60 O HETATM 85 O HOH 11 7.560 16.945 13.038 0.45 5.00 O HETATM 86 O HOH 12 9.790 -0.718 19.163 0.60 7.60 O HETATM 87 O HOH 13 10.741 -1.263 21.274 0.55 6.70 O HETATM 88 O HOH 14 12.188 2.517 20.561 0.50 5.30 O HETATM 89 O HOH 15 14.774 5.662 18.331 0.40 7.20 O HETATM 90 O HOH 16 12.542 15.258 18.705 0.40 9.80 O CONECT 17 39 CONECT 39 17 CONECT 56 78 CONECT 78 56 MASTER 237 1 2 0 0 0 0 6 88 2 4 2 END