HEADER RIBONUCLEIC ACID 18-AUG-88 DRB018 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION. VII. STRUCTURE OF AN ETHIDIUM DINUCLEOSIDE TITLE 3 MONOPHOSPHATE CRYSTALLINE COMPLEX, ETHIDIUM: URIDYLYL (3'- TITLE 4 5')ADENOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*UP*A)-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 EXPDTA X-RAY DIFFRACTION AUTHOR S.C.JAIN,H.M.SOBELL REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH S.C.JAIN,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION. VII. STRUCTURE OF AN ETHIDIUM JRNL TITL 3 DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEX, JRNL TITL 4 ETHIDIUM: URIDYLYL (3'-5')ADENOSINE JRNL REF J.BIOMOL.STRUCT.DYN. V. 1 1161 1984 JRNL REFN ASTM JBSDD6 US ISSN 0739-1102 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.1 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10 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 : 3034 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) : 0.128 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 : 78 REMARK 3 HETEROGEN ATOMS : 48 REMARK 3 SOLVENT ATOMS : 19 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 : 3034 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.100 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 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 15.83700 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 15 DISTANCE = 6.88 ANGSTROMS REMARK 525 0 HOH 23 DISTANCE = 7.28 ANGSTROMS REMARK 525 0 HOH 25 DISTANCE = 7.30 ANGSTROMS SEQRES 1 A 2 U A SEQRES 1 B 2 U A HET ET 5 24 HET ET 6 24 HETNAM ET ETHIDIUM FORMUL 3 ET 2(C21 H20 N3 1+) FORMUL 5 HOH *19(H2 O1) CRYST1 13.704 31.674 15.131 90.00 113.90 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 0.072971 0.000000 0.032336 0.00000 SCALE2 0.000000 0.031572 0.000000 0.00000 SCALE3 0.000000 0.000000 0.072288 0.00000 ATOM 1 O5* U A 1 2.346 0.847 3.401 1.00 10.00 O ANISOU 1 O5* U A 1 4461 684 3209 -2044 2873 4 O ATOM 2 C5* U A 1 1.801 0.699 1.968 1.00 10.00 C ANISOU 2 C5* U A 1 2422 254 1044 -118 1083 -291 C ATOM 3 C4* U A 1 1.816 1.956 1.154 1.00 10.00 C ANISOU 3 C4* U A 1 1618 151 907 -101 729 10 C ATOM 4 O4* U A 1 0.934 2.895 1.832 1.00 10.00 O ANISOU 4 O4* U A 1 1648 235 1403 -449 1872 -197 O ATOM 5 C3* U A 1 3.133 2.707 1.284 1.00 10.00 C ANISOU 5 C3* U A 1 817 194 685 -180 815 -225 C ATOM 6 O3* U A 1 4.013 2.131 0.253 1.00 10.00 O ANISOU 6 O3* U A 1 1292 213 1146 -66 642 -38 O ATOM 7 C2* U A 1 2.716 4.073 0.874 1.00 10.00 C ANISOU 7 C2* U A 1 1496 153 1158 -123 774 -260 C ATOM 8 O2* U A 1 2.463 4.329 -0.492 1.00 10.00 O ANISOU 8 O2* U A 1 2218 274 787 86 422 191 O ATOM 9 C1* U A 1 1.326 4.249 1.646 1.00 10.00 C ANISOU 9 C1* U A 1 1313 211 1073 -328 1201 -236 C ATOM 10 N1 U A 1 1.641 4.794 3.071 1.00 10.00 N ANISOU 10 N1 U A 1 773 220 623 35 309 57 N ATOM 11 C2 U A 1 1.755 6.232 3.151 1.00 10.00 C ANISOU 11 C2 U A 1 960 191 981 -206 1109 -383 C ATOM 12 O2 U A 1 1.709 6.919 2.186 1.00 10.00 O ANISOU 12 O2 U A 1 1102 189 927 -5 699 99 O ATOM 13 N3 U A 1 1.988 6.692 4.435 1.00 10.00 N ANISOU 13 N3 U A 1 741 179 795 183 1043 99 N ATOM 14 C4 U A 1 2.077 5.972 5.586 1.00 10.00 C ANISOU 14 C4 U A 1 946 224 1478 136 1277 -144 C ATOM 15 O4 U A 1 2.243 6.538 6.670 1.00 10.00 O ANISOU 15 O4 U A 1 1340 176 699 36 948 15 O ATOM 16 C5 U A 1 1.935 4.549 5.467 1.00 10.00 C ANISOU 16 C5 U A 1 1486 153 1603 124 1873 278 C ATOM 17 C6 U A 1 1.738 4.025 4.217 1.00 10.00 C ANISOU 17 C6 U A 1 1401 248 707 71 1368 -194 C ATOM 18 P A A 2 5.575 1.930 0.616 1.00 10.00 P ANISOU 18 P A A 2 1375 226 919 82 596 -30 P ATOM 19 O1P A A 2 6.147 1.153 -0.551 1.00 10.00 O ANISOU 19 O1P A A 2 1219 413 887 352 35 -267 O ATOM 20 O2P A A 2 5.726 1.267 1.972 1.00 10.00 O ANISOU 20 O2P A A 2 1682 324 1209 412 1173 90 O ATOM 21 O5* A A 2 6.147 3.405 0.648 1.00 10.00 O ANISOU 21 O5* A A 2 1135 216 937 25 819 60 O ATOM 22 C5* A A 2 6.168 4.237 -0.549 1.00 10.00 C ANISOU 22 C5* A A 2 647 251 642 -221 123 380 C ATOM 23 C4* A A 2 7.515 4.870 -0.447 1.00 10.00 C ANISOU 23 C4* A A 2 1675 137 1048 79 873 -128 C ATOM 24 O4* A A 2 7.669 5.723 0.681 1.00 10.00 O ANISOU 24 O4* A A 2 1182 177 709 15 415 -22 O ATOM 25 C3* A A 2 8.765 3.992 -0.467 1.00 10.00 C ANISOU 25 C3* A A 2 827 193 879 -398 544 -175 C ATOM 26 O3* A A 2 9.675 4.338 -1.450 1.00 10.00 O ANISOU 26 O3* A A 2 1342 374 1017 -44 1110 -305 O ATOM 27 C2* A A 2 9.295 4.156 1.030 1.00 10.00 C ANISOU 27 C2* A A 2 976 208 929 150 144 -455 C ATOM 28 O2* A A 2 10.774 4.033 1.040 1.00 10.00 O ANISOU 28 O2* A A 2 1548 430 1113 424 260 -559 O ATOM 29 C1* A A 2 9.011 5.599 1.234 1.00 10.00 C ANISOU 29 C1* A A 2 831 161 863 -104 664 -177 C ATOM 30 N9 A A 2 8.906 6.012 2.646 1.00 10.00 N ANISOU 30 N9 A A 2 638 160 424 116 -96 -132 N ATOM 31 C8 A A 2 8.715 5.224 3.672 1.00 10.00 C ANISOU 31 C8 A A 2 473 158 717 -25 140 -259 C ATOM 32 N7 A A 2 8.633 5.858 4.762 1.00 10.00 N ANISOU 32 N7 A A 2 634 161 811 -8 330 10 N ATOM 33 C5 A A 2 8.742 7.188 4.434 1.00 10.00 C ANISOU 33 C5 A A 2 507 129 874 291 475 -52 C ATOM 34 C6 A A 2 8.768 8.409 5.234 1.00 10.00 C ANISOU 34 C6 A A 2 730 141 1401 -154 1366 -194 C ATOM 35 N6 A A 2 8.640 8.423 6.592 1.00 10.00 N ANISOU 35 N6 A A 2 757 227 591 -24 611 -66 N ATOM 36 N1 A A 2 8.889 9.559 4.535 1.00 10.00 N ANISOU 36 N1 A A 2 580 165 1191 -57 675 -16 N ATOM 37 C2 A A 2 9.080 9.512 3.192 1.00 10.00 C ANISOU 37 C2 A A 2 802 186 779 -10 683 -24 C ATOM 38 N3 A A 2 9.105 8.434 2.428 1.00 10.00 N ANISOU 38 N3 A A 2 603 194 588 135 402 21 N ATOM 39 C4 A A 2 8.885 7.271 3.122 1.00 10.00 C ANISOU 39 C4 A A 2 685 186 282 12 518 -17 C TER 40 A A 2 ATOM 41 O5* U B 3 8.957 17.671 7.654 1.00 10.00 O ATOM 42 C5* U B 3 9.085 18.540 6.573 1.00 10.00 C ATOM 43 C4* U B 3 9.229 17.680 5.248 1.00 10.00 C ATOM 44 O4* U B 3 10.072 16.509 5.448 1.00 10.00 O ATOM 45 C3* U B 3 7.886 16.889 4.787 1.00 10.00 C ATOM 46 O3* U B 3 7.109 17.894 4.135 1.00 10.00 O ANISOU 46 O3* U B 3 1385 153 1481 -139 574 -43 O ATOM 47 C2* U B 3 8.475 15.849 3.740 1.00 10.00 C ATOM 48 O2* U B 3 9.013 16.524 2.634 1.00 10.00 O ATOM 49 C1* U B 3 9.684 15.420 4.637 1.00 10.00 C ATOM 50 N1 U B 3 9.362 14.344 5.505 1.00 10.00 N ATOM 51 C2 U B 3 9.228 13.125 4.889 1.00 10.00 C ATOM 52 O2 U B 3 9.277 12.980 3.677 1.00 10.00 O ATOM 53 N3 U B 3 9.021 12.052 5.726 1.00 10.00 N ATOM 54 C4 U B 3 8.937 12.091 7.109 1.00 10.00 C ATOM 55 O4 U B 3 8.758 11.059 7.752 1.00 10.00 O ATOM 56 C5 U B 3 9.093 13.412 7.668 1.00 10.00 C ATOM 57 C6 U B 3 9.302 14.476 6.875 1.00 10.00 C ATOM 58 P A B 4 5.509 18.048 4.518 1.00 10.00 P ANISOU 58 P A B 4 1328 174 912 -145 781 -10 P ATOM 59 O1P A B 4 4.996 19.210 3.690 1.00 10.00 O ANISOU 59 O1P A B 4 1146 217 1198 319 922 19 O ATOM 60 O2P A B 4 5.337 18.117 5.997 1.00 10.00 O ANISOU 60 O2P A B 4 1021 186 1022 172 391 77 O ATOM 61 O5* A B 4 4.959 16.636 4.011 1.00 10.00 O ANISOU 61 O5* A B 4 1244 205 552 -362 344 -41 O ATOM 62 C5* A B 4 5.011 16.363 2.672 1.00 10.00 C ANISOU 62 C5* A B 4 996 197 1377 -450 502 151 C ATOM 63 C4* A B 4 3.546 15.806 2.306 1.00 10.00 C ANISOU 63 C4* A B 4 2744 118 1088 658 1774 239 C ATOM 64 O4* A B 4 3.378 14.493 2.874 1.00 10.00 O ANISOU 64 O4* A B 4 1553 124 1437 1 661 246 O ATOM 65 C3* A B 4 2.332 16.605 2.745 1.00 10.00 C ANISOU 65 C3* A B 4 1814 198 1768 -338 -18 -389 C ATOM 66 O3* A B 4 1.350 16.699 1.706 1.00 10.00 O ANISOU 66 O3* A B 4 1490 396 2286 613 -7 505 O ATOM 67 C2* A B 4 1.728 15.832 3.985 1.00 10.00 C ANISOU 67 C2* A B 4 1514 180 1280 241 1580 517 C ATOM 68 O2* A B 4 0.287 15.896 4.051 1.00 10.00 O ANISOU 68 O2* A B 4 1739 242 2054 552 1816 62 O ATOM 69 C1* A B 4 2.183 14.428 3.647 1.00 10.00 C ANISOU 69 C1* A B 4 1461 155 1053 195 1455 181 C ATOM 70 N9 A B 4 2.149 13.435 4.629 1.00 10.00 N ANISOU 70 N9 A B 4 754 88 1490 145 1221 467 N ATOM 71 C8 A B 4 2.247 13.614 6.074 1.00 10.00 C ANISOU 71 C8 A B 4 494 254 1303 159 785 262 C ATOM 72 N7 A B 4 2.326 12.479 6.657 1.00 10.00 N ANISOU 72 N7 A B 4 524 139 766 -26 211 0 N ATOM 73 C5 A B 4 2.194 11.574 5.763 1.00 10.00 C ANISOU 73 C5 A B 4 463 160 815 -37 383 190 C ATOM 74 C6 A B 4 2.167 10.104 5.750 1.00 10.00 C ANISOU 74 C6 A B 4 661 163 867 48 858 -79 C ATOM 75 N6 A B 4 2.307 9.380 6.906 1.00 10.00 N ANISOU 75 N6 A B 4 555 256 624 127 55 235 N ATOM 76 N1 A B 4 2.054 9.444 4.581 1.00 10.00 N ANISOU 76 N1 A B 4 923 177 1363 171 1102 188 N ATOM 77 C2 A B 4 2.001 10.036 3.410 1.00 10.00 C ANISOU 77 C2 A B 4 768 195 1218 -14 1221 257 C ATOM 78 N3 A B 4 2.068 11.541 3.267 1.00 10.00 N ANISOU 78 N3 A B 4 665 222 1037 -16 883 264 N ATOM 79 C4 A B 4 2.113 12.114 4.411 1.00 10.00 C ANISOU 79 C4 A B 4 605 155 843 -316 879 -310 C TER 80 A B 4 HETATM 81 C1 ET 5 5.518 10.546 6.340 1.00 10.00 C ANISOU 81 C1 ET 5 766 117 665 -120 455 -262 C HETATM 82 C2 ET 5 5.563 11.867 6.619 1.00 10.00 C ANISOU 82 C2 ET 5 1126 275 794 -151 1324 -138 C HETATM 83 C3 ET 5 5.627 12.820 5.591 1.00 10.00 C ANISOU 83 C3 ET 5 921 189 676 -104 916 -129 C HETATM 84 C4 ET 5 5.610 12.397 4.289 1.00 10.00 C ANISOU 84 C4 ET 5 634 291 242 -34 337 -100 C HETATM 85 N5 ET 5 5.539 10.581 2.653 1.00 10.00 N ANISOU 85 N5 ET 5 883 261 904 -8 658 -33 N HETATM 86 C6 ET 5 5.457 9.283 2.327 1.00 10.00 C ANISOU 86 C6 ET 5 527 200 889 -220 319 -51 C HETATM 87 C7 ET 5 5.417 6.916 2.947 1.00 10.00 C ANISOU 87 C7 ET 5 678 169 1848 234 709 431 C HETATM 88 C8 ET 5 5.392 5.933 3.907 1.00 10.00 C ANISOU 88 C8 ET 5 1003 141 790 -8 917 54 C HETATM 89 C9 ET 5 5.349 6.318 5.243 1.00 10.00 C ANISOU 89 C9 ET 5 1282 142 873 33 1475 -23 C HETATM 90 C10 ET 5 5.356 7.617 5.626 1.00 10.00 C ANISOU 90 C10 ET 5 643 196 1269 215 983 169 C HETATM 91 C11 ET 5 5.436 8.668 4.687 1.00 10.00 C ANISOU 91 C11 ET 5 452 193 454 284 23 107 C HETATM 92 C12 ET 5 5.499 10.067 5.012 1.00 10.00 C ANISOU 92 C12 ET 5 891 128 1061 153 1312 -38 C HETATM 93 C13 ET 5 5.559 11.012 3.995 1.00 10.00 C ANISOU 93 C13 ET 5 467 210 497 -146 -176 -363 C HETATM 94 C14 ET 5 5.438 8.278 3.327 1.00 10.00 C ANISOU 94 C14 ET 5 631 167 1425 85 1045 432 C HETATM 95 C15 ET 5 5.397 8.858 0.912 1.00 10.00 C ANISOU 95 C15 ET 5 1508 234 978 -2 211 -28 C HETATM 96 C16 ET 5 4.191 8.417 0.446 1.00 10.00 C ANISOU 96 C16 ET 5 1222 434 1072 -348 481 -505 C HETATM 97 C17 ET 5 4.145 7.957 -0.851 1.00 10.00 C ANISOU 97 C17 ET 5 1899 479 1961 -1046 1302 -1286 C HETATM 98 C18 ET 5 5.268 7.944 -1.622 1.00 10.00 C ANISOU 98 C18 ET 5 2239 252 760 147 1369 -103 C HETATM 99 C19 ET 5 6.466 8.432 -1.117 1.00 10.00 C ANISOU 99 C19 ET 5 2416 250 1874 -201 823 193 C HETATM 100 C20 ET 5 6.506 8.892 0.192 1.00 10.00 C ANISOU 100 C20 ET 5 1292 245 1172 -290 835 -61 C HETATM 101 C21 ET 5 5.498 11.611 1.557 1.00 10.00 C ANISOU 101 C21 ET 5 1916 145 908 302 601 -223 C HETATM 102 C22 ET 5 6.817 12.377 1.519 1.00 10.00 C ANISOU 102 C22 ET 5 1616 304 1346 54 1731 344 C HETATM 103 N23 ET 5 5.680 14.138 5.913 1.00 10.00 N ANISOU 103 N23 ET 5 1328 137 1103 79 664 31 N HETATM 104 N24 ET 5 5.397 4.588 3.557 1.00 10.00 N ANISOU 104 N24 ET 5 949 204 1078 -176 909 -83 N HETATM 105 C1 ET 6 -1.231 11.038 4.100 1.00 10.00 C ANISOU 105 C1 ET 6 1142 313 917 135 1044 486 C HETATM 106 C2 ET 6 -1.172 12.337 4.440 1.00 10.00 C ANISOU 106 C2 ET 6 1529 263 1538 428 1806 892 C HETATM 107 C3 ET 6 -1.233 12.741 5.788 1.00 10.00 C ANISOU 107 C3 ET 6 1761 229 1918 911 2860 854 C HETATM 108 C4 ET 6 -1.308 11.758 6.781 1.00 10.00 C ANISOU 108 C4 ET 6 1509 283 1386 464 1350 318 C HETATM 109 N5 ET 6 -1.440 9.426 7.434 1.00 10.00 N ANISOU 109 N5 ET 6 1519 242 1019 -18 655 136 N HETATM 110 C6 ET 6 -1.457 8.109 7.143 1.00 10.00 C ANISOU 110 C6 ET 6 1183 297 1237 209 1568 489 C HETATM 111 C7 ET 6 -1.542 6.286 5.524 1.00 10.00 C ANISOU 111 C7 ET 6 616 241 1138 363 -131 68 C HETATM 112 C8 ET 6 -1.549 5.815 4.218 1.00 10.00 C ANISOU 112 C8 ET 6 978 387 680 520 803 309 C HETATM 113 C9 ET 6 -1.407 6.776 3.197 1.00 10.00 C ANISOU 113 C9 ET 6 789 386 749 -133 912 281 C HETATM 114 C10 ET 6 -1.310 8.105 3.435 1.00 10.00 C ANISOU 114 C10 ET 6 1051 322 640 355 683 384 C HETATM 115 C11 ET 6 -1.353 8.618 4.733 1.00 10.00 C ANISOU 115 C11 ET 6 943 291 861 -90 1331 132 C HETATM 116 C12 ET 6 -1.315 10.001 5.079 1.00 10.00 C ANISOU 116 C12 ET 6 647 279 1611 70 613 430 C HETATM 117 C13 ET 6 -1.367 10.412 6.425 1.00 10.00 C ANISOU 117 C13 ET 6 1614 186 1314 268 1684 221 C HETATM 118 C14 ET 6 -1.441 7.647 5.792 1.00 10.00 C ANISOU 118 C14 ET 6 1139 171 1267 107 1204 -75 C HETATM 119 C15 ET 6 -1.472 7.153 8.263 1.00 10.00 C ANISOU 119 C15 ET 6 1343 109 854 139 540 98 C HETATM 120 C16 ET 6 -0.321 6.513 8.674 1.00 10.00 C ANISOU 120 C16 ET 6 1565 273 865 -111 1029 -113 C HETATM 121 C17 ET 6 -0.384 5.492 9.616 1.00 10.00 C ANISOU 121 C17 ET 6 2489 180 1075 -530 2281 -332 C HETATM 122 C18 ET 6 -1.594 5.130 10.154 1.00 10.00 C ANISOU 122 C18 ET 6 1466 201 1076 161 93 -67 C HETATM 123 C19 ET 6 -2.725 5.789 9.787 1.00 10.00 C ANISOU 123 C19 ET 6 2035 295 1078 -205 2081 357 C HETATM 124 C20 ET 6 -2.671 6.792 8.851 1.00 10.00 C ANISOU 124 C20 ET 6 2000 158 1616 270 2619 438 C HETATM 125 C21 ET 6 -1.537 9.861 8.784 1.00 10.00 C ANISOU 125 C21 ET 6 1974 240 1973 -669 -698 825 C HETATM 126 C22 ET 6 -0.141 10.050 9.331 1.00 10.00 C ANISOU 126 C22 ET 6 4369 419 1569 1832 1550 -277 C HETATM 127 N23 ET 6 -1.175 14.058 6.108 1.00 10.00 N ANISOU 127 N23 ET 6 2137 214 2328 628 3154 860 N HETATM 128 N24 ET 6 -1.657 4.462 3.923 1.00 10.00 N ANISOU 128 N24 ET 6 1247 267 1010 -101 998 -386 N HETATM 129 O HOH 7 11.341 18.207 2.439 1.00 14.41 O HETATM 130 O HOH 8 1.111 12.175 0.565 1.00 23.04 O HETATM 131 O HOH 9 1.206 0.748 5.524 1.00 22.75 O HETATM 132 O HOH 10 3.266 5.656 9.060 1.00 17.94 O HETATM 133 O HOH 11 7.793 1.968 3.414 1.00 26.46 O HETATM 134 O HOH 12 10.547 13.582 1.202 1.00 22.29 O HETATM 135 O HOH 13 2.820 10.381 9.604 1.00 25.44 O HETATM 136 O HOH 14 2.858 16.968 7.236 1.00 17.09 O HETATM 137 O HOH 15 3.827 9.028 13.610 1.00 22.15 O HETATM 138 O HOH 16 8.623 4.342 7.085 1.00 21.41 O HETATM 139 O HOH 17 7.359 7.184 9.048 1.00 17.73 O HETATM 140 O HOH 18 8.332 2.545 9.063 1.00 14.26 O HETATM 141 O HOH 19 9.780 1.225 5.001 1.00 17.18 O HETATM 142 O HOH 20 12.436 15.161 1.661 1.00 17.11 O HETATM 143 O HOH 21 -0.897 14.307 9.564 1.00 24.26 O HETATM 144 O HOH 22 5.179 14.398 8.851 1.00 14.96 O HETATM 145 O HOH 23 6.654 4.046 12.066 1.00 21.47 O HETATM 146 O HOH 24 11.490 1.474 1.060 1.00 16.91 O HETATM 147 O HOH 25 -5.463 6.577 12.819 1.00 20.58 O CONECT 81 82 93 CONECT 82 81 83 CONECT 83 82 84 103 CONECT 84 83 94 CONECT 85 86 94 101 CONECT 86 85 91 95 CONECT 87 88 91 CONECT 88 87 89 104 CONECT 89 88 90 CONECT 90 89 92 CONECT 91 86 87 92 CONECT 92 90 91 93 CONECT 93 81 92 94 CONECT 94 84 85 93 CONECT 95 86 96 100 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 95 99 CONECT 101 85 102 CONECT 102 101 CONECT 103 83 CONECT 104 88 CONECT 105 106 117 CONECT 106 105 107 CONECT 107 106 108 127 CONECT 108 107 118 CONECT 109 110 118 125 CONECT 110 109 115 119 CONECT 111 112 115 CONECT 112 111 113 128 CONECT 113 112 114 CONECT 114 113 116 CONECT 115 110 111 116 CONECT 116 114 115 117 CONECT 117 105 116 118 CONECT 118 108 109 117 CONECT 119 110 120 124 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 119 123 CONECT 125 109 126 CONECT 126 125 CONECT 127 107 CONECT 128 112 MASTER 208 0 2 0 0 0 0 6 145 2 48 2 END