HEADER DEOXYRIBONUCLEIC ACID 18-AUG-88 DDB008 TITLE VISUALIZATION OF DRUG NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION: X. STRUCTURE OF A N,N-DIMETHYLPROFLAVINE: TITLE 3 DEOXYCYTIDYLYL(3'-5') DEOXYGUANOSINE CRYSTALLINE COMPLEX 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 T.D.SAKORE,K.K.BHANDARY,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH T.D.SAKORE,K.K.BHANDARY,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION: X. STRUCTURE OF A JRNL TITL 3 N,N-DIMETHYLPROFLAVINE: DEOXYCYTIDYLYL(3'-5') JRNL TITL 4 DEOXYGUANOSINE CRYSTALLINE COMPLEX JRNL REF J.BIOMOL.STRUCT.DYN. V. 1 1219 1984 JRNL REFN ASTM JBSDD6 US ISSN 0739-1102 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 : 2033 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) : 0.180 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 : 36 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 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) : NULL 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 : 2033 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.000 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 3.000 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: METHANOL 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 10.68500 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 17.02500 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 10.68500 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 17.02500 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 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 = 5.93 ANGSTROMS SEQRES 1 A 2 C G SEQRES 1 B 2 C G HET MPF 5 18 HET MPF 6 18 HETNAM MPF DIMETHYLPROFLAVINE FORMUL 3 MPF 2(C15 H16 N3 1+) FORMUL 5 HOH *16(H2 O1) CRYST1 21.370 34.050 13.630 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 0.046795 0.000000 0.000000 0.00000 SCALE2 0.000000 0.029369 0.000000 0.00000 SCALE3 0.000000 0.000000 0.073368 0.00000 ATOM 1 O5* C A 1 5.657 6.214 -0.312 1.00 5.90 O ATOM 2 C5* C A 1 7.026 5.904 -0.241 1.00 5.30 C ATOM 3 C4* C A 1 7.975 7.106 -0.050 1.00 6.10 C ATOM 4 O4* C A 1 7.638 8.175 -1.013 1.00 6.00 O ATOM 5 C3* C A 1 7.922 7.763 1.278 1.00 6.80 C ATOM 6 O3* C A 1 8.683 6.864 2.205 1.00 6.40 O ATOM 7 C2* C A 1 8.336 9.194 1.025 1.00 4.20 C ATOM 8 C1* C A 1 7.898 9.486 -0.451 1.00 6.50 C ATOM 9 N1 C A 1 6.747 10.358 -0.189 1.00 6.40 N ATOM 10 C2 C A 1 6.979 11.761 -0.023 1.00 3.80 C ATOM 11 O2 C A 1 8.198 12.169 0.106 1.00 5.10 O ATOM 12 N3 C A 1 5.922 12.643 -0.005 1.00 3.50 N ATOM 13 C4 C A 1 4.612 12.169 -0.131 1.00 4.40 C ATOM 14 N4 C A 1 3.438 12.987 -0.023 1.00 8.70 N ATOM 15 C5 C A 1 4.396 10.739 -0.215 1.00 5.40 C ATOM 16 C6 C A 1 5.451 9.857 -0.313 1.00 5.60 C ATOM 17 P G A 2 8.379 6.790 3.754 1.00 6.40 P ATOM 18 O1P G A 2 9.219 5.690 4.300 1.00 9.10 O ATOM 19 O2P G A 2 6.939 6.756 4.041 1.00 6.00 O ATOM 20 O5* G A 2 8.884 8.281 4.227 1.00 9.80 O ATOM 21 C5* G A 2 10.311 8.519 4.191 1.00 2.60 C ATOM 22 C4* G A 2 10.623 9.272 5.430 1.00 0.20 C ATOM 23 O4* G A 2 10.029 10.562 5.656 1.00 7.90 O ATOM 24 C3* G A 2 10.655 8.628 6.780 1.00 2.00 C ATOM 25 O3* G A 2 11.783 8.744 7.719 1.00 0.60 O ATOM 26 C2* G A 2 9.298 9.081 7.212 1.00 6.80 C ATOM 27 C1* G A 2 9.193 10.487 6.804 1.00 3.70 C ATOM 28 N9 G A 2 7.922 11.189 6.808 1.00 7.40 N ATOM 29 C8 G A 2 6.772 10.487 6.717 1.00 1.80 C ATOM 30 N7 G A 2 5.731 11.373 6.879 1.00 8.10 N ATOM 31 C5 G A 2 6.182 12.650 6.825 1.00 8.70 C ATOM 32 C6 G A 2 5.601 13.892 6.977 1.00 7.70 C ATOM 33 O6 G A 2 4.332 14.219 6.875 1.00 0.70 O ATOM 34 N1 G A 2 6.411 15.040 6.934 1.00 5.70 N ATOM 35 C2 G A 2 7.781 14.928 6.980 1.00 3.30 C ATOM 36 N2 G A 2 8.740 15.758 7.094 1.00 8.10 N ATOM 37 N3 G A 2 8.349 13.644 6.928 1.00 2.70 N ATOM 38 C4 G A 2 7.541 12.517 6.895 1.00 6.90 C TER 39 G A 2 ATOM 40 O5* C B 3 4.471 23.845 7.014 1.00 9.90 O ATOM 41 C5* C B 3 5.905 24.165 7.208 1.00 9.00 C ATOM 42 C4* C B 3 6.958 23.164 6.972 1.00 2.10 C ATOM 43 O4* C B 3 6.838 21.983 7.815 1.00 3.30 O ATOM 44 C3* C B 3 7.063 22.582 5.549 1.00 6.30 C ATOM 45 O3* C B 3 7.747 23.559 4.682 1.00 6.80 O ATOM 46 C2* C B 3 7.907 21.291 5.716 1.00 8.90 C ATOM 47 C1* C B 3 7.377 20.845 7.064 1.00 6.20 C ATOM 48 N1 C B 3 6.221 19.953 7.138 1.00 9.30 N ATOM 49 C2 C B 3 6.588 18.605 6.943 1.00 7.00 C ATOM 50 O2 C B 3 7.806 18.384 6.957 1.00 7.30 O ATOM 51 N3 C B 3 5.588 17.617 6.863 1.00 1.20 N ATOM 52 C4 C B 3 4.238 17.968 6.876 1.00 3.50 C ATOM 53 N4 C B 3 3.210 17.025 6.793 1.00 6.20 N ATOM 54 C5 C B 3 3.896 19.276 7.107 1.00 8.10 C ATOM 55 C6 C B 3 4.855 20.277 7.164 1.00 2.10 C ATOM 56 P G B 4 7.452 23.494 3.086 1.00 7.70 P ATOM 57 O1P G B 4 8.212 24.540 2.380 1.00 9.00 O ATOM 58 O2P G B 4 6.005 23.406 2.805 1.00 7.60 O ATOM 59 O5* G B 4 8.078 22.068 2.592 1.00 1.40 O ATOM 60 C5* G B 4 9.544 21.843 2.586 1.00 9.10 C ATOM 61 C4* G B 4 10.063 21.162 1.273 1.00 5.00 C ATOM 62 O4* G B 4 9.153 20.008 1.227 1.00 9.50 O ATOM 63 C3* G B 4 9.619 22.088 0.109 1.00 5.60 C ATOM 64 O3* G B 4 10.516 21.758 -0.991 1.00 9.40 O ATOM 65 C2* G B 4 8.292 21.537 -0.338 1.00 4.10 C ATOM 66 C1* G B 4 8.499 19.998 -0.116 1.00 5.10 C ATOM 67 N9 G B 4 7.232 19.357 0.080 1.00 5.10 N ATOM 68 C8 G B 4 5.945 19.827 0.194 1.00 3.90 C ATOM 69 N7 G B 4 5.024 18.816 0.109 1.00 4.00 N ATOM 70 C5 G B 4 5.785 17.658 0.169 1.00 5.60 C ATOM 71 C6 G B 4 5.456 16.303 0.128 1.00 4.30 C ATOM 72 O6 G B 4 4.210 15.867 0.159 1.00 6.40 O ATOM 73 N1 G B 4 6.417 15.319 0.168 1.00 5.70 N ATOM 74 C2 G B 4 7.770 15.687 0.089 1.00 7.50 C ATOM 75 N2 G B 4 8.798 14.757 0.025 1.00 4.50 N ATOM 76 N3 G B 4 8.116 17.035 0.170 1.00 8.20 N ATOM 77 C4 G B 4 7.118 18.012 0.116 1.00 4.40 C TER 78 G B 4 HETATM 79 C1 MPF 5 6.522 17.808 3.482 1.00 7.60 C HETATM 80 C2 MPF 5 5.528 18.775 3.439 1.00 6.80 C HETATM 81 C3 MPF 5 4.193 18.370 3.470 1.00 7.60 C HETATM 82 C4 MPF 5 3.902 17.015 3.499 1.00 8.40 C HETATM 83 C5 MPF 5 5.283 12.374 3.459 1.00 8.90 C HETATM 84 C6 MPF 5 6.293 11.424 3.424 1.00 1.80 C HETATM 85 C7 MPF 5 7.621 11.829 3.458 1.00 6.00 C HETATM 86 C8 MPF 5 7.886 13.167 3.542 1.00 6.30 C HETATM 87 C9 MPF 5 7.225 15.438 3.515 1.00 6.50 C HETATM 88 N10 MPF 5 4.541 14.716 3.477 1.00 1.80 N HETATM 89 C11 MPF 5 5.546 13.736 3.473 1.00 7.80 C HETATM 90 C12 MPF 5 6.862 14.127 3.467 1.00 8.90 C HETATM 91 C13 MPF 5 6.236 16.470 3.517 1.00 8.90 C HETATM 92 C14 MPF 5 4.883 16.065 3.488 1.00 5.60 C HETATM 93 N15 MPF 5 3.141 19.238 3.548 1.00 5.50 N HETATM 94 C1M MPF 5 3.323 20.614 3.581 1.00 2.50 C HETATM 95 C2M MPF 5 1.859 18.625 3.267 1.00 7.60 C HETATM 96 N16 MPF 5 5.969 10.035 3.406 1.00 4.90 N HETATM 97 C1 MPF 6 7.294 17.577 10.390 1.00 7.40 C HETATM 98 C2 MPF 6 6.424 18.693 10.352 1.00 6.70 C HETATM 99 C3 MPF 6 5.054 18.503 10.321 1.00 7.80 C HETATM 100 C4 MPF 6 4.541 17.185 10.265 1.00 6.90 C HETATM 101 C5 MPF 6 5.103 12.421 10.213 1.00 6.60 C HETATM 102 C6 MPF 6 5.919 11.305 10.187 1.00 8.90 C HETATM 103 C7 MPF 6 7.268 11.403 10.210 1.00 5.50 C HETATM 104 C8 MPF 6 7.877 12.684 10.228 1.00 5.90 C HETATM 105 C9 MPF 6 7.608 15.122 10.329 1.00 5.10 C HETATM 106 N10 MPF 6 4.860 14.825 10.240 1.00 7.40 N HETATM 107 C11 MPF 6 5.665 13.678 10.278 1.00 7.20 C HETATM 108 C12 MPF 6 7.054 13.824 10.326 1.00 6.50 C HETATM 109 C13 MPF 6 6.789 16.279 10.319 1.00 5.50 C HETATM 110 C14 MPF 6 5.430 16.099 10.304 1.00 6.20 C HETATM 111 N15 MPF 6 4.221 19.626 10.296 1.00 2.80 N HETATM 112 C1M MPF 6 4.806 20.890 10.357 1.00 8.50 C HETATM 113 C2M MPF 6 2.829 19.422 10.370 1.00 5.00 C HETATM 114 N16 MPF 6 5.306 10.079 9.944 1.00 1.60 N HETATM 115 O HOH 7 2.137 19.296 0.000 1.00 3.20 O HETATM 116 O HOH 8 1.357 8.747 13.520 1.00 2.20 O HETATM 117 O HOH 9 1.261 24.135 3.418 1.00 2.90 O HETATM 118 O HOH 10 10.632 18.401 3.203 1.00 4.80 O HETATM 119 O HOH 11 3.765 24.060 4.120 1.00 9.50 O HETATM 120 O HOH 12 3.214 10.385 6.920 1.00 3.70 O HETATM 121 O HOH 13 10.061 18.567 8.137 1.00 2.50 O HETATM 122 O HOH 14 1.840 14.298 10.304 1.00 7.40 O HETATM 123 O HOH 15 -0.677 12.646 15.101 1.00 4.80 O HETATM 124 O HOH 16 0.823 11.962 10.659 1.00 5.60 O HETATM 125 O HOH 17 0.998 5.165 3.206 1.00 7.00 O HETATM 126 O HOH 18 10.642 19.119 11.134 1.00 7.00 O HETATM 127 O HOH 19 4.701 6.313 2.440 1.00 3.40 O HETATM 128 O HOH 20 2.678 10.058 9.744 1.00 0.20 O HETATM 129 O HOH 21 1.013 11.659 13.236 1.00 9.60 O HETATM 130 O HOH 22 1.308 16.194 12.764 1.00 4.10 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 96 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 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 84 CONECT 97 98 109 CONECT 98 97 99 CONECT 99 98 100 111 CONECT 100 99 107 CONECT 101 102 110 CONECT 102 101 103 114 CONECT 103 102 104 CONECT 104 103 108 CONECT 105 108 109 CONECT 106 107 110 CONECT 107 100 106 109 CONECT 108 104 105 110 CONECT 109 97 105 107 CONECT 110 101 106 108 CONECT 111 99 112 113 CONECT 112 111 CONECT 113 111 CONECT 114 102 MASTER 214 0 2 0 0 0 0 6 128 2 36 2 END