HEADER RIBONUCLEIC ACID 18-AUG-88 DRD004 TITLE X-RAY CRYSTALLOGRAPHIC ANALYSIS OF A TERNARY INTERCALATION TITLE 2 COMPLEX BETWEEN PROFLAVINE AND THE DINUCLEOSIDE TITLE 3 MONOPHOSPHATES CPA AND UPG COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*CP*A)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: RNA (5'-R(*UP*G)-3'); COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG EXPDTA X-RAY DIFFRACTION AUTHOR A.AGGARWAL,S.A.ISLAM,R.KURODA,S.NEIDLE REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH A.AGGARWAL,S.A.ISLAM,R.KURODA,S.NEIDLE JRNL TITL X-RAY CRYSTALLOGRAPHIC ANALYSIS OF A TERNARY JRNL TITL 2 INTERCALATION COMPLEX BETWEEN PROFLAVINE AND THE JRNL TITL 3 DINUCLEOSIDE MONOPHOSPHATES CPA AND UPG JRNL REF BIOPOLYMERS V. 23 1025 1984 JRNL REFN ASTM BIPMAA US ISSN 0006-3525 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.00 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 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 : 1828 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) : 0.200 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 : 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 : ENRAF-NONIUS CAD4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5759 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.000 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 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: MPD, NH4 SULFATE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 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 14.53950 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 6.78000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 14.53950 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 6.78000 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 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 29 O HOH 30 2.04 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 24 O HOH 24 2656 2.01 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 18 DISTANCE = 7.58 ANGSTROMS REMARK 525 0 HOH 25 DISTANCE = 15.51 ANGSTROMS SEQRES 1 A 2 C A SEQRES 1 B 2 U 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 29.079 13.560 28.244 90.00 111.13 90.00 C 1 2 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 0.034389 0.000000 0.013290 0.00000 SCALE2 0.000000 0.073746 0.000000 0.00000 SCALE3 0.000000 0.000000 0.037958 0.00000 ATOM 1 O5* C A 1 7.251 -4.299 -0.553 1.00 8.00 O ATOM 2 C5* C A 1 5.928 -4.163 -0.290 1.00 5.00 C ATOM 3 C4* C A 1 5.630 -3.932 1.159 1.00 4.00 C ATOM 4 O4* C A 1 6.215 -4.990 1.976 1.00 4.00 O ATOM 5 C3* C A 1 5.957 -2.631 1.818 1.00 11.00 C ATOM 6 O3* C A 1 4.948 -1.763 1.344 1.00 5.00 O ATOM 7 C2* C A 1 5.891 -3.105 3.267 1.00 3.00 C ATOM 8 O2* C A 1 4.566 -3.254 3.609 1.00 9.00 O ATOM 9 C1* C A 1 6.579 -4.502 3.293 1.00 5.00 C ATOM 10 N1 C A 1 8.059 -4.380 3.451 1.00 7.00 N ATOM 11 C2 C A 1 8.549 -4.082 4.742 1.00 2.00 C ATOM 12 O2 C A 1 7.727 -3.987 5.664 1.00 7.00 O ATOM 13 N3 C A 1 9.854 -3.905 4.900 1.00 3.00 N ATOM 14 C4 C A 1 10.687 -3.919 3.873 1.00 4.00 C ATOM 15 N4 C A 1 11.993 -3.634 4.031 1.00 6.00 N ATOM 16 C5 C A 1 10.218 -4.217 2.529 1.00 10.00 C ATOM 17 C6 C A 1 8.902 -4.448 2.397 1.00 9.00 C ATOM 18 P A A 2 5.094 -0.176 1.265 1.00 8.10 P ATOM 19 O1P A A 2 3.799 0.529 1.080 1.00 13.00 O ATOM 20 O2P A A 2 6.402 0.285 0.817 1.00 6.00 O ATOM 21 O5* A A 2 5.366 0.108 2.819 1.00 8.00 O ATOM 22 C5* A A 2 4.319 0.163 3.873 1.00 2.00 C ATOM 23 C4* A A 2 4.350 1.342 4.847 1.00 12.00 C ATOM 24 O4* A A 2 5.518 1.492 5.585 1.00 4.00 O ATOM 25 C3* A A 2 4.065 2.644 4.004 1.00 16.00 C ATOM 26 O3*A A A 2 2.973 3.051 4.874 0.50 18.00 O ATOM 27 O3*B A A 2 2.849 3.200 3.161 0.50 19.00 O ATOM 28 C2* A A 2 5.479 3.200 4.031 1.00 13.00 C ATOM 29 O2* A A 2 5.215 4.583 4.189 1.00 14.00 O ATOM 30 C1* A A 2 6.026 2.807 5.401 1.00 5.00 C ATOM 31 N9 A A 2 7.427 2.766 5.085 1.00 5.00 N ATOM 32 C8 A A 2 8.070 2.685 3.873 1.00 7.00 C ATOM 33 N7 A A 2 9.396 2.739 3.978 1.00 5.00 N ATOM 34 C5 A A 2 9.604 2.820 5.322 1.00 2.00 C ATOM 35 C6 A A 2 10.802 2.888 6.059 1.00 2.00 C ATOM 36 N6 A A 2 12.023 2.902 5.532 1.00 3.00 N ATOM 37 N1 A A 2 10.680 2.915 7.429 1.00 3.00 N ATOM 38 C2 A A 2 9.448 2.902 7.983 1.00 1.00 C ATOM 39 N3 A A 2 8.238 2.875 7.350 1.00 3.00 N ATOM 40 C4 A A 2 8.438 2.820 6.007 1.00 1.00 C TER 41 A A 2 ATOM 42 O5* U B 3 16.955 3.498 13.462 1.00 6.00 O ATOM 43 C5* U B 3 16.390 3.865 14.701 1.00 7.00 C ATOM 44 C4* U B 3 14.958 3.376 14.569 1.00 6.00 C ATOM 45 O4* U B 3 14.394 4.258 13.620 1.00 7.00 O ATOM 46 C3* U B 3 14.616 1.953 14.174 1.00 6.00 C ATOM 47 O3* U B 3 14.616 0.976 15.227 1.00 9.00 O ATOM 48 C2* U B 3 13.201 2.237 13.620 1.00 5.00 C ATOM 49 O2* U B 3 12.252 2.224 14.648 1.00 5.00 O ATOM 50 C1* U B 3 13.271 3.634 12.988 1.00 6.00 C ATOM 51 N1 U B 3 13.530 3.498 11.565 1.00 5.00 N ATOM 52 C2 U B 3 12.479 3.227 10.749 1.00 4.00 C ATOM 53 O2 U B 3 11.338 3.119 11.144 1.00 3.00 O ATOM 54 N3 U B 3 12.737 3.146 9.405 1.00 4.00 N ATOM 55 C4 U B 3 13.997 3.268 8.852 1.00 3.00 C ATOM 56 O4 U B 3 14.127 3.105 7.614 1.00 8.00 O ATOM 57 C5 U B 3 15.047 3.526 9.748 1.00 8.00 C ATOM 58 C6 U B 3 14.781 3.621 11.039 1.00 6.00 C ATOM 59 P G B 4 14.850 -0.488 14.621 1.00 6.20 P ATOM 60 O1P G B 4 14.845 -1.207 15.912 1.00 10.00 O ATOM 61 O2P G B 4 15.868 -0.664 13.568 1.00 6.00 O ATOM 62 O5* G B 4 13.444 -1.017 14.121 1.00 7.00 O ATOM 63 C5* G B 4 12.342 -1.234 15.017 1.00 5.00 C ATOM 64 C4* G B 4 11.445 -2.454 14.780 1.00 5.00 C ATOM 65 O4* G B 4 11.151 -2.292 13.357 1.00 6.00 O ATOM 66 C3* G B 4 12.522 -3.512 14.701 1.00 6.00 C ATOM 67 O3* G B 4 12.635 -4.176 15.912 1.00 13.00 O ATOM 68 C2* G B 4 11.821 -4.515 13.805 1.00 19.00 C ATOM 69 O2* G B 4 10.923 -5.126 14.701 1.00 15.00 O ATOM 70 C1* G B 4 11.435 -3.485 12.698 1.00 5.00 C ATOM 71 N9 G B 4 12.089 -3.593 11.381 1.00 3.00 N ATOM 72 C8 G B 4 13.423 -3.526 11.091 1.00 3.00 C ATOM 73 N7 G B 4 13.689 -3.593 9.800 1.00 4.00 N ATOM 74 C5 G B 4 12.391 -3.675 9.247 1.00 4.00 C ATOM 75 C6 G B 4 12.000 -3.743 7.851 1.00 3.00 C ATOM 76 O6 G B 4 12.707 -3.702 6.850 1.00 6.00 O ATOM 77 N1 G B 4 10.626 -3.837 7.719 1.00 3.00 N ATOM 78 C2 G B 4 9.705 -3.878 8.747 1.00 3.00 C ATOM 79 N2 G B 4 8.421 -3.987 8.457 1.00 6.00 N ATOM 80 N3 G B 4 10.098 -3.783 10.064 1.00 0.30 N ATOM 81 C4 G B 4 11.443 -3.688 10.196 1.00 10.00 C TER 82 G B 4 HETATM 83 C1 PF 5 11.357 6.495 10.116 1.00 9.00 C HETATM 84 C2 PF 5 12.862 6.644 9.985 1.00 7.00 C HETATM 85 C3 PF 5 13.645 6.672 9.537 1.00 16.00 C HETATM 86 C4 PF 5 13.390 6.590 8.167 1.00 6.00 C HETATM 87 C5 PF 5 10.287 6.197 4.531 1.00 15.00 C HETATM 88 C6 PF 5 8.967 6.061 4.110 1.00 9.00 C HETATM 89 C7 PF 5 7.896 5.953 4.927 1.00 11.00 C HETATM 90 C8 PF 5 8.093 6.048 6.296 1.00 7.00 C HETATM 91 C9 PF 5 9.705 6.292 8.220 1.00 11.00 C HETATM 92 N10 PF 5 11.783 6.468 6.455 1.00 8.00 N HETATM 93 C11 PF 5 12.070 6.482 7.745 1.00 1.00 C HETATM 94 C12 PF 5 9.469 6.197 6.876 1.00 3.00 C HETATM 95 C13 PF 5 11.015 6.427 8.668 1.00 8.00 C HETATM 96 C14 PF 5 10.533 6.292 5.928 1.00 7.00 C HETATM 97 N15 PF 5 14.995 6.807 9.958 1.00 9.00 N HETATM 98 N16 PF 5 9.279 6.197 2.476 1.00 12.00 N HETATM 99 C1 PF 6 10.796 -0.312 10.064 1.00 6.00 C HETATM 100 C2 PF 6 11.995 -0.244 10.722 1.00 7.00 C HETATM 101 C3 PF 6 13.141 -0.271 10.090 1.00 9.00 C HETATM 102 C4 PF 6 13.263 -0.353 8.720 1.00 8.00 C HETATM 103 C5 PF 6 11.153 -0.583 4.400 1.00 11.00 C HETATM 104 C6 PF 6 9.984 -0.651 3.662 1.00 11.00 C HETATM 105 C7 PF 6 8.733 -0.692 4.189 1.00 9.00 C HETATM 106 C8 PF 6 8.592 -0.583 5.532 1.00 13.00 C HETATM 107 C9 PF 6 9.655 -0.434 7.824 1.00 10.00 C HETATM 108 N10 PF 6 12.119 -0.393 6.639 1.00 10.00 N HETATM 109 C11 PF 6 12.065 -0.393 7.983 1.00 9.00 C HETATM 110 C12 PF 6 9.777 -0.515 6.455 1.00 6.00 C HETATM 111 C13 PF 6 10.813 -0.380 8.588 1.00 9.00 C HETATM 112 C14 PF 6 11.049 -0.502 5.796 1.00 9.00 C HETATM 113 N15 PF 6 14.358 -0.231 10.854 1.00 13.00 N HETATM 114 N16 PF 6 9.895 -0.583 2.160 1.00 13.00 N HETATM 115 O HOH 7 11.675 2.915 2.371 1.00 17.00 O HETATM 116 O HOH 8 12.846 1.898 17.625 1.00 10.00 O HETATM 117 O HOH 9 5.095 -4.814 6.455 1.00 8.00 O HETATM 118 O HOH 10 2.544 6.604 8.615 1.00 21.00 O HETATM 119 O HOH 11 5.146 5.912 7.904 1.00 23.00 O HETATM 120 O HOH 12 15.997 5.004 6.086 1.00 24.00 O HETATM 121 O HOH 13 -0.033 -0.231 4.900 1.00 18.00 O HETATM 122 O HOH 14 15.328 7.444 13.383 1.00 13.00 O HETATM 123 O HOH 15 1.294 3.200 8.088 1.00 20.00 O HETATM 124 O HOH 16 -0.290 2.983 2.029 1.00 27.00 O HETATM 125 O HOH 17 6.647 6.116 10.037 1.00 23.00 O HETATM 126 O HOH 18 4.170 10.089 9.300 1.00 28.00 O HETATM 127 O HOH 19 12.207 5.709 0.843 1.00 22.00 O HETATM 128 O HOH 20 2.237 9.302 6.402 1.00 30.00 O HETATM 129 O HOH 21 3.125 6.387 5.006 1.00 51.00 O HETATM 130 O HOH 22 17.198 6.549 8.246 1.00 42.00 O HETATM 131 O HOH 23 8.632 -1.261 -0.817 1.00 45.00 O HETATM 132 O HOH 24 9.049 5.966 12.250 1.00 33.00 O HETATM 133 O HOH 25 27.872 6.672 1.317 1.00 37.00 O HETATM 134 O HOH 26 0.052 6.455 4.531 1.00 38.00 O HETATM 135 O HOH 27 3.519 3.254 7.824 1.00 32.00 O HETATM 136 O HOH 28 2.284 2.875 0.711 1.00 36.00 O HETATM 137 O HOH 29 0.886 2.061 5.532 0.50 14.00 O HETATM 138 O HOH 30 0.489 3.743 4.452 0.50 17.00 O HETATM 139 O HOH 31 2.035 9.994 2.635 1.00 50.00 O HETATM 140 O HOH 32 2.355 6.956 2.108 1.00 43.00 O CONECT 83 84 95 CONECT 84 83 85 CONECT 85 84 86 97 CONECT 86 85 93 CONECT 87 88 96 CONECT 88 87 89 98 CONECT 89 88 90 CONECT 90 89 94 CONECT 91 94 95 CONECT 92 93 96 CONECT 93 86 92 95 CONECT 94 90 91 96 CONECT 95 83 91 93 CONECT 96 87 92 94 CONECT 97 85 CONECT 98 88 CONECT 99 100 111 CONECT 100 99 101 CONECT 101 100 102 113 CONECT 102 101 109 CONECT 103 104 112 CONECT 104 103 105 114 CONECT 105 104 106 CONECT 106 105 110 CONECT 107 110 111 CONECT 108 109 112 CONECT 109 102 108 111 CONECT 110 106 107 112 CONECT 111 99 107 109 CONECT 112 103 108 110 CONECT 113 101 CONECT 114 104 MASTER 240 0 2 0 0 0 0 6 138 2 32 2 END