HEADER DEOXYRIBONUCLEIC ACID 18-AUG-88 DDB009 TITLE THE STRUCTURE OF A DRUG-DEOXYDINUCLEOSIDE PHOSPHATE TITLE 2 COMPLEX; GENERALIZED CONFORMATIONAL BEHAVIOR OF TITLE 3 INTERCALATION COMPLEXES WITH RNA AND DNA FRAGMENTS COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS RIGHT HANDED DNA, DOUBLE HELIX, COMPLEXED WITH DRUG EXPDTA X-RAY DIFFRACTION AUTHOR H.-S.SHIEH,H.M.BERMAN,M.DABROW,S.NEIDLE REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH H.-S.SHIEH,H.M.BERMAN,M.DABROW,S.NEIDLE JRNL TITL THE STRUCTURE OF A DRUG-DEOXYDINUCLEOSIDE JRNL TITL 2 PHOSPHATE COMPLEX; GENERALIZED CONFORMATIONAL JRNL TITL 3 BEHAVIOR OF INTERCALATION COMPLEXES WITH RNA AND JRNL TITL 4 DNA FRAGMENTS JRNL REF NUCLEIC ACIDS RES. V. 8 85 1980 JRNL REFN ASTM NARHAD UK ISSN 0305-1048 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 0.83 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.83 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 : 2654 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) : 0.150 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 : 76 REMARK 3 HETEROGEN ATOMS : 32 REMARK 3 SOLVENT ATOMS : 26 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 : SYNTEX P1 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 8571 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.830 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 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: NH4 SULFATE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 1/2-X,1/2+Y,-Z REMARK 290 4555 1/2+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 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 16.49550 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 10.99750 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.49550 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 10.99750 REMARK 290 SMTRY3 4 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 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH 7 LIES ON A SPECIAL POSITION. 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 28 O HOH 28 2555 1.07 REMARK 500 O HOH 20 O HOH 28 2656 2.14 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 8 DISTANCE = 16.05 ANGSTROMS REMARK 525 0 HOH 16 DISTANCE = 20.46 ANGSTROMS REMARK 525 0 HOH 18 DISTANCE = 11.02 ANGSTROMS REMARK 525 0 HOH 25 DISTANCE = 11.77 ANGSTROMS REMARK 525 0 HOH 26 DISTANCE = 15.93 ANGSTROMS REMARK 525 0 HOH 30 DISTANCE = 11.98 ANGSTROMS REMARK 525 0 HOH 31 DISTANCE = 6.02 ANGSTROMS SEQRES 1 A 2 C G SEQRES 1 B 2 C G HET PF 5 16 HET PF 6 16 HETNAM PF PROFLAVINE FORMUL 3 PF 2(C13 H12 N3 1+) FORMUL 5 HOH *26(H2 O1) CRYST1 32.991 21.995 13.509 90.00 90.00 90.00 P 21 21 2 8 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 0.030311 0.000000 0.000000 0.00000 SCALE2 0.000000 0.045465 0.000000 0.00000 SCALE3 0.000000 0.000000 0.074025 0.00000 ATOM 1 O5* C A 1 22.447 5.252 -0.195 1.00 3.94 O ATOM 2 C5* C A 1 21.982 3.931 -0.409 1.00 5.06 C ATOM 3 C4* C A 1 23.094 2.857 -0.086 1.00 4.77 C ATOM 4 O4* C A 1 24.314 3.147 -0.931 1.00 4.78 O ATOM 5 C3* C A 1 23.790 2.859 1.337 1.00 2.88 C ATOM 6 O3* C A 1 22.912 2.118 2.193 1.00 5.19 O ATOM 7 C2* C A 1 25.139 2.241 1.031 1.00 4.05 C ATOM 8 C1* C A 1 25.528 2.743 -0.346 1.00 3.80 C ATOM 9 N1 C A 1 26.390 3.974 -0.205 1.00 2.86 N ATOM 10 C2 C A 1 27.805 3.691 -0.031 1.00 2.69 C ATOM 11 O2 C A 1 28.069 2.527 0.226 1.00 2.68 O ATOM 12 N3 C A 1 28.514 4.733 0.126 1.00 2.06 N ATOM 13 C4 C A 1 28.138 5.967 -0.043 1.00 6.44 C ATOM 14 N4 C A 1 28.973 7.115 0.088 1.00 5.34 N ATOM 15 C5 C A 1 26.663 6.167 -0.184 1.00 4.49 C ATOM 16 C6 C A 1 25.898 5.160 -0.303 1.00 5.60 C ATOM 17 P G A 2 22.833 2.448 3.760 1.00 5.51 P ATOM 18 O1P G A 2 21.645 1.595 4.282 1.00 7.34 O ATOM 19 O2P G A 2 22.840 3.847 4.062 1.00 5.29 O ATOM 20 O5* G A 2 24.235 1.942 4.251 1.00 7.18 O ATOM 21 C5* G A 2 24.469 0.488 4.267 1.00 4.76 C ATOM 22 C4* G A 2 25.327 0.048 5.599 1.00 7.06 C ATOM 23 O4* G A 2 26.538 0.772 5.582 1.00 5.88 O ATOM 24 C3* G A 2 24.687 0.757 6.804 1.00 4.34 C ATOM 25 O3* G A 2 23.688 -0.194 7.458 1.00 15.21 O ATOM 26 C2* G A 2 25.796 0.856 7.820 1.00 9.61 C ATOM 27 C1* G A 2 26.927 1.043 6.934 1.00 4.16 C ATOM 28 N9 G A 2 27.419 2.540 6.845 1.00 4.64 N ATOM 29 C8 G A 2 26.812 3.627 6.829 1.00 4.35 C ATOM 30 N7 G A 2 27.511 4.797 6.830 1.00 6.82 N ATOM 31 C5 G A 2 28.752 4.249 6.919 1.00 5.23 C ATOM 32 C6 G A 2 30.009 4.861 6.896 1.00 4.11 C ATOM 33 O6 G A 2 30.408 6.084 6.886 1.00 5.49 O ATOM 34 N1 G A 2 31.180 3.953 6.921 1.00 3.73 N ATOM 35 C2 G A 2 31.018 2.611 6.973 1.00 3.85 C ATOM 36 N2 G A 2 32.120 1.804 6.845 1.00 6.82 N ATOM 37 N3 G A 2 29.867 1.973 6.898 1.00 4.48 N ATOM 38 C4 G A 2 28.795 2.884 6.957 1.00 3.50 C TER 39 G A 2 ATOM 40 O5* C B 3 39.893 6.365 6.804 1.00 8.41 O ATOM 41 C5* C B 3 40.523 5.175 6.995 1.00 4.63 C ATOM 42 C4* C B 3 39.553 3.988 6.842 1.00 5.64 C ATOM 43 O4* C B 3 38.458 4.161 7.739 1.00 4.78 O ATOM 44 C3* C B 3 38.695 3.849 5.575 1.00 4.35 C ATOM 45 O3* C B 3 39.701 3.257 4.562 1.00 4.34 O ATOM 46 C2* C B 3 37.537 2.969 5.880 1.00 4.31 C ATOM 47 C1* C B 3 37.194 3.579 7.307 1.00 4.85 C ATOM 48 N1 C B 3 36.218 4.599 7.188 1.00 4.61 N ATOM 49 C2 C B 3 34.871 4.256 7.095 1.00 6.45 C ATOM 50 O2 C B 3 34.693 2.991 7.006 1.00 5.45 O ATOM 51 N3 C B 3 33.852 5.048 7.022 1.00 2.93 N ATOM 52 C4 C B 3 34.030 6.317 7.164 1.00 4.88 C ATOM 53 N4 C B 3 32.988 7.179 6.971 1.00 6.39 N ATOM 54 C5 C B 3 35.350 6.964 7.069 1.00 5.64 C ATOM 55 C6 C B 3 36.363 5.991 7.233 1.00 5.98 C ATOM 56 P G B 4 39.520 3.403 3.000 1.00 4.93 P ATOM 57 O1P G B 4 40.553 2.708 2.380 1.00 7.94 O ATOM 58 O2P G B 4 39.391 4.821 2.644 1.00 5.30 O ATOM 59 O5* G B 4 38.134 2.727 2.583 1.00 4.58 O ATOM 60 C5* G B 4 38.055 1.322 2.595 1.00 5.60 C ATOM 61 C4* G B 4 37.240 0.814 1.460 1.00 2.45 C ATOM 62 O4* G B 4 36.020 1.443 1.183 1.00 4.60 O ATOM 63 C3* G B 4 38.078 0.981 0.069 1.00 2.49 C ATOM 64 O3* G B 4 37.738 -0.007 -0.840 1.00 3.11 O ATOM 65 C2* G B 4 37.511 2.455 -0.454 1.00 1.09 C ATOM 66 C1* G B 4 36.125 2.158 -0.081 1.00 4.73 C ATOM 67 N9 G B 4 35.257 3.460 0.189 1.00 2.57 N ATOM 68 C8 G B 4 35.808 4.718 0.245 1.00 2.58 C ATOM 69 N7 G B 4 34.835 5.593 0.282 1.00 3.97 N ATOM 70 C5 G B 4 33.641 4.865 0.269 1.00 5.89 C ATOM 71 C6 G B 4 32.268 5.347 0.232 1.00 4.22 C ATOM 72 O6 G B 4 31.820 6.486 0.342 1.00 3.90 O ATOM 73 N1 G B 4 31.427 4.161 0.274 1.00 2.45 N ATOM 74 C2 G B 4 31.830 2.842 0.150 1.00 1.96 C ATOM 75 N2 G B 4 30.823 1.982 0.103 1.00 4.51 N ATOM 76 N3 G B 4 33.097 2.549 0.242 1.00 2.75 N ATOM 77 C4 G B 4 33.908 3.543 0.227 1.00 1.63 C TER 78 G B 4 HETATM 79 C1 PF 5 34.390 3.988 3.522 1.00 6.17 C HETATM 80 C2 PF 5 35.300 4.960 3.508 1.00 6.20 C HETATM 81 C3 PF 5 34.815 6.299 3.515 1.00 8.31 C HETATM 82 C4 PF 5 33.446 6.625 3.542 1.00 7.84 C HETATM 83 C5 PF 5 28.824 5.510 3.507 1.00 7.21 C HETATM 84 C6 PF 5 27.844 4.531 3.456 1.00 9.79 C HETATM 85 C7 PF 5 28.230 3.185 3.666 1.00 6.70 C HETATM 86 C8 PF 5 29.487 2.769 3.557 1.00 9.59 C HETATM 87 C9 PF 5 31.873 3.339 3.639 1.00 6.12 C HETATM 88 N10 PF 5 31.180 5.892 3.620 1.00 6.48 N HETATM 89 C11 PF 5 32.523 5.598 3.649 1.00 10.75 C HETATM 90 C12 PF 5 30.556 3.717 3.557 1.00 7.86 C HETATM 91 C13 PF 5 32.955 4.208 3.615 1.00 8.46 C HETATM 92 C14 PF 5 30.108 5.030 3.601 1.00 5.23 C HETATM 93 N15 PF 5 35.759 7.298 3.534 1.00 12.64 N HETATM 94 N16 PF 5 26.531 4.870 3.400 1.00 12.43 N HETATM 95 C1 PF 6 33.987 3.376 10.368 1.00 5.38 C HETATM 96 C2 PF 6 35.093 4.142 10.433 1.00 5.64 C HETATM 97 C3 PF 6 34.868 5.554 10.413 1.00 6.63 C HETATM 98 C4 PF 6 33.585 6.130 10.410 1.00 9.29 C HETATM 99 C5 PF 6 28.814 5.659 10.121 1.00 6.83 C HETATM 100 C6 PF 6 27.686 4.824 10.114 1.00 7.36 C HETATM 101 C7 PF 6 27.686 3.396 10.168 1.00 7.43 C HETATM 102 C8 PF 6 28.913 2.877 10.286 1.00 5.06 C HETATM 103 C9 PF 6 31.493 3.066 10.324 1.00 4.63 C HETATM 104 N10 PF 6 31.219 5.831 10.280 1.00 6.60 N HETATM 105 C11 PF 6 32.490 5.279 10.333 1.00 4.79 C HETATM 106 C12 PF 6 30.193 3.524 10.297 1.00 6.14 C HETATM 107 C13 PF 6 32.622 3.876 10.341 1.00 4.01 C HETATM 108 C14 PF 6 30.055 5.109 10.299 1.00 5.94 C HETATM 109 N15 PF 6 35.990 6.346 10.445 1.00 12.24 N HETATM 110 N16 PF 6 26.442 5.404 10.098 1.00 10.56 N HETATM 111 O HOH 7 0.000 0.000 -1.079 1.00 8.70 O HETATM 112 O HOH 8 8.832 1.257 13.949 1.00 13.20 O HETATM 113 O HOH 9 38.903 14.462 6.877 1.00 13.20 O HETATM 114 O HOH 10 23.011 -2.672 3.969 1.00 10.20 O HETATM 115 O HOH 11 37.580 10.080 6.710 1.00 16.30 O HETATM 116 O HOH 12 18.637 -2.437 3.387 1.00 14.20 O HETATM 117 O HOH 13 35.264 8.383 -0.235 1.00 15.50 O HETATM 118 O HOH 14 28.253 -0.759 10.030 1.00 12.80 O HETATM 119 O HOH 15 30.701 -0.559 5.432 1.00 13.20 O HETATM 120 O HOH 16 1.277 0.125 3.010 1.00 12.30 O HETATM 121 O HOH 17 23.681 3.931 9.525 1.00 12.80 O HETATM 122 O HOH 18 43.696 15.780 2.523 1.00 7.20 O HETATM 123 O HOH 19 21.424 -1.135 0.254 1.00 11.20 O HETATM 124 O HOH 20 30.672 -0.636 8.471 1.00 18.10 O HETATM 125 O HOH 21 39.252 9.854 3.264 1.00 18.40 O HETATM 126 O HOH 22 35.700 9.299 10.290 1.00 16.70 O HETATM 127 O HOH 23 39.728 13.915 4.155 1.00 25.40 O HETATM 128 O HOH 24 20.982 -0.992 3.087 1.00 12.60 O HETATM 129 O HOH 25 13.162 2.135 -6.714 1.00 19.30 O HETATM 130 O HOH 26 6.889 2.345 10.234 1.00 13.40 O HETATM 131 O HOH 27 36.768 9.970 1.206 1.00 23.40 O HETATM 132 O HOH 28 0.498 0.196 -3.996 1.00 17.10 O HETATM 133 O HOH 29 41.549 11.177 1.941 1.00 13.50 O HETATM 134 O HOH 30 11.425 1.556 -3.072 1.00 32.00 O HETATM 135 O HOH 31 35.342 13.300 3.616 1.00 21.30 O HETATM 136 O HOH 32 32.173 9.317 -0.204 1.00 28.00 O CONECT 79 80 91 CONECT 80 79 81 CONECT 81 80 82 93 CONECT 82 81 89 CONECT 83 84 92 CONECT 84 83 85 94 CONECT 85 84 86 CONECT 86 85 90 CONECT 87 90 91 CONECT 88 89 92 CONECT 89 82 88 91 CONECT 90 86 87 92 CONECT 91 79 87 89 CONECT 92 83 88 90 CONECT 93 81 CONECT 94 84 CONECT 95 96 107 CONECT 96 95 97 CONECT 97 96 98 109 CONECT 98 97 105 CONECT 99 100 108 CONECT 100 99 101 110 CONECT 101 100 102 CONECT 102 101 106 CONECT 103 106 107 CONECT 104 105 108 CONECT 105 98 104 107 CONECT 106 102 103 108 CONECT 107 95 103 105 CONECT 108 99 104 106 CONECT 109 97 CONECT 110 100 MASTER 246 0 2 0 0 0 0 6 134 2 32 2 END