HEADER DEOXYRIBONUCLEIC ACID 26-JAN-93 ZDFS33 TITLE CONFORMATIONAL PERTURBATION OF THE ANTICANCER NUCLEOSIDE TITLE 2 ARABINOSYLCYTOSINE ON Z-DNA: MOLECULAR STRUCTURE OF (ARAC- TITLE 3 DG)3 AT 1.3 ANGSTROMS RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-ARA(*CP*)-D(*GP*)-ARA(*CP*)-D(*GP*)- COMPND 3 ARA(*CP*)-D(*GP) -3'); COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS Z-DNA, DOUBLE HELIX, MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR H.ZHANG,G.A.VAN DER MAREL,J.H.VAN BOOM,A. H.-J.WANG REVDAT 2 21-SEP-01 5 REVDAT 1 26-JAN-93 0 JRNL AUTH H.ZHANG,G.A.VAN DER MAREL,J.H.VAN BOOM,A. H.-J.WANG JRNL TITL CONFORMATIONAL PERTURBATION OF THE ANTICANCER JRNL TITL 2 NUCLEOSIDE ARABINOSYLCYTOSINE ON Z-DNA: MOLECULAR JRNL TITL 3 STRUCTURE OF (ARAC-DG)3 AT 1.3 ANGSTROMS RESOLUTION JRNL REF BIOPOLYMERS V. 32 1559 1992 JRNL REFN ASTM BIPMAA US ISSN 0006-3525 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NUCLSQ REMARK 3 AUTHORS : WESTHOF,DUMAS,MORAS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.0 REMARK 3 DATA CUTOFF (SIGMA(F)) : 3.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 737 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 + TEST SET) : 0.287 REMARK 3 R VALUE (WORKING SET) : NULL 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 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 42 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 16 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 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BOND DISTANCE (A) : NULL ; NULL REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE (A) : NULL ; NULL REMARK 3 PHOSPHATE BONDS DISTANCE (A) : NULL ; NULL REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A) : NULL ; NULL REMARK 3 REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION CONTACT (A) : NULL ; NULL REMARK 3 MULTIPLE TORSION CONTACT (A) : NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BONDS (A**2) : NULL ; NULL REMARK 3 SUGAR-BASE ANGLES (A**2) : NULL ; NULL REMARK 3 PHOSPHATE BONDS (A**2) : NULL ; NULL REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A**2) : NULL ; 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) : 293.0 REMARK 200 PH : 7.50 REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU AFC-5R 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 : RIGAKU AFC-5R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 1123 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.300 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: MPD, NA CACODYLATE, MGCL2, REMARK 280 NACL, SPERMINE_HCL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,2/3+Z REMARK 290 3555 -X+Y,-X,1/3+Z REMARK 290 4555 -X,-Y,1/2+Z REMARK 290 5555 Y,-X+Y,1/6+Z REMARK 290 6555 X-Y,X,5/6+Z REMARK 290 7555 Y,X,2/3-Z REMARK 290 8555 X-Y,-Y,-Z REMARK 290 9555 -X,-X+Y,1/3-Z REMARK 290 10555 -Y,-X,1/6-Z REMARK 290 11555 -X+Y,Y,1/2-Z REMARK 290 12555 X,X-Y,5/6-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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 28.81333 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 14.40667 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 21.61000 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 7.20333 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 36.01667 REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 28.81333 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 14.40667 REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 7.20333 REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 21.61000 REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 36.01667 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 1 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 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 350 BIOMT1 2 0.500000 0.866025 0.000000 0.00000 REMARK 350 BIOMT2 2 -0.866025 0.500000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 7.20333 REMARK 350 BIOMT1 3 0.500000 -0.866025 0.000000 0.00000 REMARK 350 BIOMT2 3 0.866025 0.500000 0.000000 0.00000 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 -7.20333 REMARK 350 BIOMT1 4 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT1 5 0.500000 -0.866025 0.000000 0.00000 REMARK 350 BIOMT2 5 -0.866025 -0.500000 0.000000 0.00000 REMARK 350 BIOMT3 5 0.000000 0.000000 -1.000000 7.20333 REMARK 350 BIOMT1 6 0.500000 0.866025 0.000000 0.00000 REMARK 350 BIOMT2 6 0.866025 -0.500000 0.000000 0.00000 REMARK 350 BIOMT3 6 0.000000 0.000000 -1.000000 -7.20333 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 P C A 1 O3* G A 2 1.57 REMARK 500 N3 C A 1 O HOH 12 1.93 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH 6 O HOH 8 8555 1.17 REMARK 500 N1 G A 2 O HOH 12 8555 1.59 REMARK 500 O3* C A 1 C5* G A 2 5555 2.05 REMARK 500 N2 G A 2 O HOH 12 8555 2.06 REMARK 500 C2 G A 2 O HOH 12 8555 2.08 SEQRES 1 A 2 C G FORMUL 2 HOH *16(H2 O1) CRYST1 17.960 17.960 43.220 90.00 90.00 120.00 P 65 2 2 12 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 0.055679 0.032146 0.000000 0.00000 SCALE2 0.000000 0.064293 0.000000 0.00000 SCALE3 0.000000 0.000000 0.023137 0.00000 ATOM 1 P C A 1 0.198 -7.746 -0.735 1.00 24.00 P ATOM 2 O1P C A 1 -0.323 -7.279 -2.118 1.00 21.90 O ATOM 3 O2P C A 1 -0.530 -9.130 -0.648 1.00 26.50 O ATOM 4 O5* C A 1 -0.332 -6.890 0.519 1.00 22.80 O ATOM 5 C5* C A 1 -0.117 -6.766 1.902 1.00 24.00 C ATOM 6 C4* C A 1 -0.709 -5.459 2.420 1.00 23.80 C ATOM 7 O4* C A 1 0.224 -4.651 3.155 1.00 23.30 O ATOM 8 C3* C A 1 -1.374 -4.588 1.383 1.00 23.40 C ATOM 9 O3* C A 1 -2.568 -3.982 2.075 1.00 24.30 O ATOM 10 C2* C A 1 -0.377 -3.577 0.994 1.00 23.10 C ATOM 11 O2* C A 1 0.431 -3.857 -0.130 1.00 23.40 O ATOM 12 C1* C A 1 0.368 -3.469 2.334 1.00 23.10 C ATOM 13 N1 C A 1 1.769 -3.126 2.118 1.00 22.60 N ATOM 14 C2 C A 1 2.012 -1.742 2.031 1.00 22.80 C ATOM 15 O2 C A 1 1.167 -0.871 2.075 1.00 22.20 O ATOM 16 N3 C A 1 3.367 -1.447 1.902 1.00 22.50 N ATOM 17 C4 C A 1 4.310 -2.333 1.815 1.00 22.50 C ATOM 18 N4 C A 1 5.559 -1.913 1.772 1.00 23.30 N ATOM 19 C5 C A 1 3.978 -3.686 1.902 1.00 22.80 C ATOM 20 C6 C A 1 2.757 -4.028 2.075 1.00 22.70 C ATOM 21 P G A 2 1.042 -5.164 -5.921 1.00 27.60 P ATOM 22 O1P G A 2 -0.332 -4.837 -5.921 1.00 29.80 O ATOM 23 O2P G A 2 1.563 -6.004 -7.002 1.00 30.50 O ATOM 24 O5* G A 2 1.482 -6.299 -4.797 1.00 22.30 O ATOM 25 C5* G A 2 2.658 -5.942 -4.149 1.00 21.00 C ATOM 26 C4* G A 2 2.892 -6.875 -3.025 1.00 21.20 C ATOM 27 O4* G A 2 4.265 -6.766 -2.853 1.00 20.70 O ATOM 28 C3* G A 2 2.362 -6.641 -1.686 1.00 21.30 C ATOM 29 O3* G A 2 1.706 -7.839 -1.167 1.00 22.30 O ATOM 30 C2* G A 2 3.538 -6.439 -0.778 1.00 21.30 C ATOM 31 C1* G A 2 4.732 -6.486 -1.599 1.00 22.10 C ATOM 32 N9 G A 2 5.325 -5.179 -1.772 1.00 22.50 N ATOM 33 C8 G A 2 6.708 -4.962 -1.902 1.00 23.10 C ATOM 34 N7 G A 2 7.013 -3.655 -1.988 1.00 23.50 N ATOM 35 C5 G A 2 5.765 -3.017 -1.902 1.00 23.50 C ATOM 36 C6 G A 2 5.442 -1.649 -2.031 1.00 23.40 C ATOM 37 O6 G A 2 6.214 -0.747 -2.161 1.00 23.50 O ATOM 38 N1 G A 2 4.059 -1.369 -1.902 1.00 23.50 N ATOM 39 C2 G A 2 3.188 -2.349 -1.686 1.00 23.30 C ATOM 40 N2 G A 2 1.904 -1.991 -1.513 1.00 23.70 N ATOM 41 N3 G A 2 3.475 -3.655 -1.686 1.00 23.40 N ATOM 42 C4 G A 2 4.759 -3.951 -1.815 1.00 23.30 C TER 43 G A 2 HETATM 44 O HOH 3 -9.097 -0.669 0.951 1.00 23.50 O HETATM 45 O HOH 4 0.054 -11.852 -2.550 1.00 26.10 O HETATM 46 O HOH 5 -2.209 -10.825 -1.729 1.00 27.60 O HETATM 47 O HOH 6 -2.775 6.797 1.167 1.00 30.60 O HETATM 48 O HOH 7 -6.843 6.035 3.414 1.00 34.20 O HETATM 49 O HOH 8 -2.335 -7.746 -0.648 1.00 35.70 O HETATM 50 O HOH 9 -0.745 4.899 2.464 1.00 37.20 O HETATM 51 O HOH 10 -3.906 4.868 3.025 1.00 40.40 O HETATM 52 O HOH 11 -1.841 3.469 0.864 1.00 42.60 O HETATM 53 O HOH 12 3.080 0.327 1.210 1.00 47.30 O HETATM 54 O HOH 13 8.666 0.762 -3.847 1.00 51.20 O HETATM 55 O HOH 14 -7.552 5.397 0.086 1.00 52.00 O HETATM 56 O HOH 15 -6.717 0.529 1.297 1.00 57.20 O HETATM 57 O HOH 16 -0.943 0.700 2.291 1.00 63.40 O HETATM 58 O HOH 17 -5.864 3.313 2.204 1.00 64.30 O HETATM 59 O HOH 18 -7.292 2.458 -0.346 1.00 64.40 O MASTER 269 0 0 0 0 0 0 6 58 1 0 1 END