HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB15 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION. IX. STRUCTURES OF TWO N,N-DIMETHYLPROFLAVINE: TITLE 3 5-IODOCYTIDYLYL(3'-5')GUANOSINE CRYSTALLINE COMPLEXES COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*(I)CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG, KEYWDS 2 MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR K.K.BHANDARY,T.D.SAKORE,H.M.SOBELL,D.KING,E.J.GABBAY REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH K.K.BHANDARY,T.D.SAKORE,H.M.SOBELL,D.KING, JRNL AUTH 2 E.J.GABBAY JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION. IX. STRUCTURES OF TWO JRNL TITL 3 N,N-DIMETHYLPROFLAVINE: JRNL TITL 4 5-IODOCYTIDYLYL(3'-5')GUANOSINE CRYSTALLINE JRNL TITL 5 COMPLEXES JRNL REF J.BIOMOL.STRUCT.DYN. V. 1 1195 1984 JRNL REFN ASTM JBSDD6 US ISSN 0739-1102 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.09 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.09 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 : 2888 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) : 0.135 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 : 38 REMARK 3 SOLVENT ATOMS : 18 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 101 REMARK 101 RESIDUE +C A 1 HAS IDO BONDED TO C5. REMARK 101 RESIDUE +C B 3 HAS IDO BONDED TO C5. 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 : 4580 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.090 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: METHANOL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -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 9.50000 REMARK 290 SMTRY3 2 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 19 DISTANCE = 9.61 ANGSTROMS SEQRES 1 A 2 +C G SEQRES 1 B 2 +C G MODRES +C A 1 C CYTOSINE MODIFIED WITH I MODRES +C B 3 C CYTOSINE MODIFIED WITH I HET MPF 5 18 HET MPF 6 18 HET IDO A 1 1 HET IDO B 3 1 HETNAM MPF DIMETHYLPROFLAVINE HETNAM IDO IODO GROUP FORMUL 3 MPF 2(C15 H16 N3 1+) FORMUL 5 IDO 2(I1) FORMUL 7 HOH *18(H2 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 14.200 19.000 20.730 90.00 103.60 90.00 P 1 21 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 0.070423 0.000000 0.017037 0.00000 SCALE2 0.000000 0.052632 0.000000 0.00000 SCALE3 0.000000 0.000000 0.049631 0.00000 ATOM 1 O5* +C A 1 12.792 8.936 11.436 1.00 12.40 O ATOM 2 C5* +C A 1 12.604 10.159 11.954 1.00 9.20 C ATOM 3 C4* +C A 1 12.566 11.212 10.864 1.00 6.80 C ATOM 4 O4* +C A 1 13.371 10.807 9.736 1.00 6.30 O ATOM 5 C3* +C A 1 11.155 11.385 10.356 1.00 5.90 C ATOM 6 O3* +C A 1 10.280 12.075 11.116 1.00 5.90 O ATOM 7 C2* +C A 1 11.453 11.864 8.890 1.00 5.60 C ATOM 8 O2* +C A 1 11.552 13.260 8.815 1.00 9.50 O ATOM 9 C1* +C A 1 12.692 11.143 8.559 1.00 5.30 C ATOM 10 N1 +C A 1 12.399 9.969 7.727 1.00 5.70 N ATOM 11 C2 +C A 1 12.084 10.123 6.391 1.00 3.80 C ATOM 12 O2 +C A 1 12.007 11.252 5.887 1.00 5.50 O ATOM 13 N3 +C A 1 11.880 9.014 5.650 1.00 5.00 N ATOM 14 C4 +C A 1 11.950 7.805 6.153 1.00 4.40 C ATOM 15 N4 +C A 1 11.773 6.728 5.412 1.00 7.10 N ATOM 16 C5 +C A 1 12.284 7.621 7.592 1.00 6.30 C ATOM 17 C6 +C A 1 12.491 8.744 8.297 1.00 4.70 C ATOM 18 P G A 2 8.757 11.693 11.082 1.00 8.00 P ATOM 19 O1P G A 2 7.996 12.350 12.210 1.00 13.80 O ATOM 20 O2P G A 2 8.555 10.188 11.048 1.00 9.80 O ATOM 21 O5* G A 2 8.123 12.240 9.742 1.00 7.10 O ATOM 22 C5* G A 2 8.217 13.547 9.335 1.00 9.70 C ATOM 23 C4* G A 2 6.878 14.056 8.785 1.00 7.10 C ATOM 24 O4* G A 2 6.448 13.125 7.785 1.00 6.80 O ATOM 25 C3* G A 2 5.778 14.052 9.843 1.00 6.00 C ATOM 26 O3* G A 2 4.911 15.172 9.730 1.00 10.10 O ATOM 27 C2* G A 2 5.015 12.766 9.617 1.00 8.50 C ATOM 28 O2* G A 2 3.667 12.787 10.004 1.00 9.50 O ATOM 29 C1* G A 2 5.256 12.612 8.138 1.00 7.70 C ATOM 30 N9 G A 2 5.188 11.303 7.604 1.00 4.50 N ATOM 31 C8 G A 2 5.397 10.152 8.283 1.00 5.90 C ATOM 32 N7 G A 2 5.177 9.080 7.568 1.00 5.10 N ATOM 33 C5 G A 2 4.875 9.585 6.327 1.00 4.50 C ATOM 34 C6 G A 2 4.586 8.871 5.061 1.00 4.40 C ATOM 35 O6 G A 2 4.603 7.687 4.805 1.00 6.50 O ATOM 36 N1 G A 2 4.322 9.770 4.034 1.00 4.30 N ATOM 37 C2 G A 2 4.308 11.155 4.145 1.00 5.80 C ATOM 38 N2 G A 2 3.975 11.860 3.081 1.00 5.70 N ATOM 39 N3 G A 2 4.584 11.786 5.311 1.00 5.90 N ATOM 40 C4 G A 2 4.853 10.933 6.313 1.00 5.20 C TER 41 G A 2 HETATM 42 I IDO A 1 12.352 5.837 8.426 1.00 8.60 I ATOM 43 O5* +C B 3 3.328 6.876 -4.124 1.00 10.50 O ATOM 44 C5* +C B 3 2.558 7.915 -4.773 1.00 8.60 C ATOM 45 C4* +C B 3 2.578 9.278 -4.052 1.00 9.50 C ATOM 46 O4* +C B 3 1.909 9.171 -2.785 1.00 7.20 O ATOM 47 C3* +C B 3 3.997 9.703 -3.742 1.00 6.80 C ATOM 48 O3* +C B 3 4.936 10.374 -4.701 1.00 8.00 O ATOM 49 C2* +C B 3 3.758 10.541 -2.517 1.00 4.50 C ATOM 50 O2* +C B 3 3.545 11.913 -2.867 1.00 8.50 O ATOM 51 C1* +C B 3 2.664 9.922 -1.872 1.00 5.70 C ATOM 52 N1 +C B 3 3.043 8.953 -0.774 1.00 4.90 N ATOM 53 C2 +C B 3 3.345 9.477 0.465 1.00 5.50 C ATOM 54 O2 +C B 3 3.412 10.699 0.598 1.00 7.00 O ATOM 55 N3 +C B 3 3.567 8.624 1.493 1.00 5.40 N ATOM 56 C4 +C B 3 3.580 7.336 1.322 1.00 6.00 C ATOM 57 N4 +C B 3 3.889 6.508 2.307 1.00 5.30 N ATOM 58 C5 +C B 3 3.271 6.762 0.020 1.00 6.40 C ATOM 59 C6 +C B 3 3.007 7.621 -0.959 1.00 5.40 C ATOM 60 P G B 4 6.228 10.250 -4.928 1.00 7.50 P ATOM 61 O1P G B 4 6.754 11.109 -6.000 1.00 7.90 O ATOM 62 O2P G B 4 6.622 8.814 -5.069 1.00 9.10 O ATOM 63 O5* G B 4 6.967 10.640 -3.560 1.00 7.30 O ATOM 64 C5* G B 4 6.988 11.904 -3.111 1.00 7.70 C ATOM 65 C4* G B 4 8.263 12.367 -2.708 1.00 8.10 C ATOM 66 O4* G B 4 8.732 11.630 -1.551 1.00 6.20 O ATOM 67 C3* G B 4 9.343 12.192 -3.748 1.00 8.10 C ATOM 68 O3* G B 4 10.226 13.336 -3.810 1.00 9.10 O ATOM 69 C2* G B 4 10.129 10.959 -3.318 1.00 7.00 C ATOM 70 O2* G B 4 11.516 10.948 -3.721 1.00 9.20 O ATOM 71 C1* G B 4 9.954 11.176 -1.848 1.00 7.20 C ATOM 72 N9 G B 4 10.182 9.903 -1.001 1.00 7.00 N ATOM 73 C8 G B 4 10.095 8.620 -1.408 1.00 6.10 C ATOM 74 N7 G B 4 10.393 7.735 -0.427 1.00 6.20 N ATOM 75 C5 G B 4 10.636 8.575 0.649 1.00 5.40 C ATOM 76 C6 G B 4 10.981 8.221 2.031 1.00 5.10 C ATOM 77 O6 G B 4 11.069 7.104 2.525 1.00 6.40 O ATOM 78 N1 G B 4 11.139 9.340 2.811 1.00 5.10 N ATOM 79 C2 G B 4 11.052 10.661 2.384 1.00 7.80 C ATOM 80 N2 G B 4 11.258 11.630 3.262 1.00 6.30 N ATOM 81 N3 G B 4 10.731 10.959 1.110 1.00 5.60 N ATOM 82 C4 G B 4 10.530 9.874 0.349 1.00 6.20 C TER 83 G B 4 HETATM 84 I IDO B 3 3.269 4.750 -0.318 1.00 8.20 I HETATM 85 C1 MPF 5 7.104 9.606 0.508 1.00 9.30 C HETATM 86 C2 MPF 5 6.916 8.573 -0.330 1.00 8.90 C HETATM 87 C3 MPF 5 7.054 7.216 0.066 1.00 7.10 C HETATM 88 C4 MPF 5 7.274 6.954 1.447 1.00 7.30 C HETATM 89 C5 MPF 5 8.279 8.345 5.914 1.00 6.40 C HETATM 90 C6 MPF 5 8.519 9.432 6.782 1.00 8.20 C HETATM 91 C7 MPF 5 8.411 10.800 6.407 1.00 9.10 C HETATM 92 C8 MPF 5 8.132 11.102 5.160 1.00 9.10 C HETATM 93 C9 MPF 5 7.648 10.391 2.766 1.00 8.10 C HETATM 94 N10 MPF 5 7.763 7.763 3.601 1.00 7.20 N HETATM 95 C11 MPF 5 7.493 8.014 2.267 1.00 3.90 C HETATM 96 C12 MPF 5 7.925 10.095 4.130 1.00 10.70 C HETATM 97 C13 MPF 5 7.398 9.352 1.890 1.00 8.80 C HETATM 98 C14 MPF 5 8.014 8.772 4.533 1.00 7.30 C HETATM 99 N15 MPF 5 6.927 6.211 -0.816 1.00 8.60 N HETATM 100 C1M MPF 5 6.551 6.517 -2.249 1.00 9.00 C HETATM 101 C2M MPF 5 7.139 4.826 -0.449 1.00 9.40 C HETATM 102 N16 MPF 5 8.900 9.109 8.072 1.00 11.60 N HETATM 103 C1 MPF 6 1.097 10.946 5.327 1.00 12.90 C HETATM 104 C2 MPF 6 1.391 10.368 6.504 1.00 24.40 C HETATM 105 C3 MPF 6 1.399 8.958 6.695 1.00 11.10 C HETATM 106 C4 MPF 6 1.211 8.138 5.549 1.00 9.60 C HETATM 107 C5 MPF 6 0.076 7.484 0.947 1.00 13.50 C HETATM 108 C6 MPF 6 -0.275 8.096 -0.278 1.00 19.70 C HETATM 109 C7 MPF 6 -0.312 9.500 -0.494 1.00 16.80 C HETATM 110 C8 MPF 6 -0.070 10.309 0.512 1.00 19.20 C HETATM 111 C9 MPF 6 0.481 10.684 2.966 1.00 10.00 C HETATM 112 N10 MPF 6 0.646 7.948 3.274 1.00 9.40 N HETATM 113 C11 MPF 6 0.885 8.744 4.378 1.00 10.90 C HETATM 114 C12 MPF 6 0.238 9.834 1.852 1.00 9.30 C HETATM 115 C13 MPF 6 0.837 10.123 4.177 1.00 14.00 C HETATM 116 C14 MPF 6 0.293 8.459 2.023 1.00 11.90 C HETATM 117 N15 MPF 6 1.631 8.419 7.902 1.00 17.00 N HETATM 118 C1M MPF 6 1.968 9.316 9.071 1.00 16.60 C HETATM 119 C2M MPF 6 1.881 6.967 8.090 1.00 17.60 C HETATM 120 N16 MPF 6 -0.616 7.239 -1.310 1.00 27.40 N HETATM 121 O HOH 7 9.674 5.510 11.082 1.00 23.20 O HETATM 122 O HOH 8 9.634 11.921 14.596 1.00 21.80 O HETATM 123 O HOH 9 0.857 5.301 4.137 1.00 22.80 O HETATM 124 O HOH 10 8.952 15.455 5.769 1.00 32.20 O HETATM 125 O HOH 11 6.248 10.769 13.687 1.00 26.80 O HETATM 126 O HOH 12 6.478 14.197 5.005 1.00 16.00 O HETATM 127 O HOH 13 5.113 5.464 6.029 1.00 21.60 O HETATM 128 O HOH 14 3.898 11.313 12.379 1.00 13.90 O HETATM 129 O HOH 15 5.854 6.492 8.501 1.00 11.90 O HETATM 130 O HOH 16 4.942 17.081 4.771 1.00 17.30 O HETATM 131 O HOH 17 7.576 5.297 4.695 1.00 13.30 O HETATM 132 O HOH 18 8.476 5.816 8.535 1.00 16.60 O HETATM 133 O HOH 19 5.844 5.193 18.797 1.00 18.00 O HETATM 134 O HOH 20 8.915 3.830 6.849 1.00 13.20 O HETATM 135 O HOH 21 10.638 4.630 1.366 1.00 21.30 O HETATM 136 O HOH 22 11.326 3.781 5.339 1.00 12.00 O HETATM 137 O HOH 23 9.917 8.020 12.067 1.00 14.90 O HETATM 138 O HOH 24 0.400 7.600 12.432 1.00 22.80 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 85 86 97 CONECT 86 85 87 CONECT 87 86 88 99 CONECT 88 87 95 CONECT 89 90 98 CONECT 90 89 91 102 CONECT 91 90 92 CONECT 92 91 96 CONECT 93 96 97 CONECT 94 95 98 CONECT 95 88 94 97 CONECT 96 92 93 98 CONECT 97 85 93 95 CONECT 98 89 94 96 CONECT 99 87 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 90 CONECT 103 104 115 CONECT 104 103 105 CONECT 105 104 106 117 CONECT 106 105 113 CONECT 107 108 116 CONECT 108 107 109 120 CONECT 109 108 110 CONECT 110 109 114 CONECT 111 114 115 CONECT 112 113 116 CONECT 113 106 112 115 CONECT 114 110 111 116 CONECT 115 103 111 113 CONECT 116 107 112 114 CONECT 117 105 118 119 CONECT 118 117 CONECT 119 117 CONECT 120 108 MASTER 209 0 4 0 0 0 0 6 136 2 40 2 END