HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB14 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. 0.86 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.86 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 : 5025 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) : 0.090 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 : 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 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 : 8717 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.860 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 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,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 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 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 *16(H2 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 CRYST1 11.780 14.550 15.500 89.20 86.20 96.40 P 1 2 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 0.084890 0.009522 -0.005845 0.00000 SCALE2 0.000000 0.069160 -0.001489 0.00000 SCALE3 0.000000 0.000000 0.064673 0.00000 ATOM 1 O5* +C A 1 5.785 3.478 10.452 1.00 10.00 O ANISOU 1 O5* +C A 1 1246 2460 1212 -1187 589 67 O ATOM 2 C5* +C A 1 6.287 3.032 11.710 1.00 10.00 C ANISOU 2 C5* +C A 1 1909 1335 731 -777 486 218 C ATOM 3 C4* +C A 1 7.705 3.527 11.855 1.00 10.00 C ANISOU 3 C4* +C A 1 2902 603 736 845 1665 85 C ATOM 4 O4* +C A 1 8.446 2.884 10.754 1.00 10.00 O ANISOU 4 O4* +C A 1 1980 570 1060 -297 -236 263 O ATOM 5 C3* +C A 1 8.119 4.954 11.654 1.00 10.00 C ANISOU 5 C3* +C A 1 1294 771 746 -61 549 -724 C ATOM 6 O3* +C A 1 7.882 5.657 12.935 1.00 10.00 O ANISOU 6 O3* +C A 1 1867 1362 412 -112 552 -36 O ATOM 7 C2* +C A 1 9.547 4.953 11.164 1.00 10.00 C ANISOU 7 C2* +C A 1 2180 1117 705 450 -987 -461 C ATOM 8 O2* +C A 1 10.428 4.659 12.263 1.00 10.00 O ANISOU 8 O2* +C A 1 2245 1396 955 -199 -1112 173 O ATOM 9 C1* +C A 1 9.517 3.715 10.262 1.00 10.00 C ANISOU 9 C1* +C A 1 1646 1010 536 -164 503 -19 C ATOM 10 N1 +C A 1 9.256 4.171 8.892 1.00 10.00 N ANISOU 10 N1 +C A 1 849 713 913 133 -150 -433 N ATOM 11 C2 +C A 1 10.286 4.651 8.077 1.00 10.00 C ANISOU 11 C2 +C A 1 1138 444 487 -72 322 130 C ATOM 12 O2 +C A 1 11.410 4.782 8.584 1.00 10.00 O ANISOU 12 O2 +C A 1 937 860 772 193 0 0 O ATOM 13 N3 +C A 1 10.109 4.896 6.726 1.00 10.00 N ANISOU 13 N3 +C A 1 753 725 783 -46 -12 -310 N ATOM 14 C4 +C A 1 8.827 4.755 6.196 1.00 10.00 C ANISOU 14 C4 +C A 1 954 922 921 407 49 -328 C ATOM 15 N4 +C A 1 8.657 5.001 4.836 1.00 10.00 N ANISOU 15 N4 +C A 1 982 1042 683 282 -178 -165 N ATOM 16 C5 +C A 1 7.763 4.290 6.984 1.00 10.00 C ANISOU 16 C5 +C A 1 955 1278 712 -4 -28 -228 C ATOM 17 C6 +C A 1 8.009 4.013 8.342 1.00 10.00 C ANISOU 17 C6 +C A 1 1416 874 803 -146 -545 -17 C ATOM 18 P G A 2 7.266 7.117 12.879 1.00 10.00 P ANISOU 18 P G A 2 2260 1198 638 713 780 -412 P ATOM 19 O1P G A 2 7.077 7.538 14.251 1.00 10.00 O ANISOU 19 O1P G A 2 3717 1535 1427 992 632 173 O ATOM 20 O2P G A 2 6.115 7.186 11.977 1.00 10.00 O ANISOU 20 O2P G A 2 1755 1595 1996 1162 -557 -913 O ATOM 21 O5* G A 2 8.435 8.014 12.298 1.00 10.00 O ANISOU 21 O5* G A 2 2098 731 644 257 -206 64 O ATOM 22 C5* G A 2 9.806 8.185 12.790 1.00 10.00 C ANISOU 22 C5* G A 2 1521 813 1100 322 -979 417 C ATOM 23 C4* G A 2 10.008 9.675 12.827 1.00 10.00 C ANISOU 23 C4* G A 2 1599 1630 384 487 0 1 C ATOM 24 O4* G A 2 10.020 10.178 11.435 1.00 10.00 O ANISOU 24 O4* G A 2 1006 1341 619 430 -137 -293 O ATOM 25 C3* G A 2 9.008 10.618 13.556 1.00 10.00 C ANISOU 25 C3* G A 2 1001 912 343 561 259 -20 C ATOM 26 O3* G A 2 9.792 11.693 14.196 1.00 10.00 O ANISOU 26 O3* G A 2 1267 775 597 -179 182 -421 O ATOM 27 C2* G A 2 8.207 11.186 12.429 1.00 10.00 C ANISOU 27 C2* G A 2 826 1051 424 514 361 87 C ATOM 28 O2* G A 2 7.576 12.444 12.703 1.00 10.00 O ANISOU 28 O2* G A 2 1590 963 613 1166 402 -300 O ATOM 29 C1* G A 2 9.221 11.370 11.330 1.00 10.00 C ANISOU 29 C1* G A 2 1058 1138 510 985 -257 221 C ATOM 30 N9 G A 2 8.620 11.358 10.012 1.00 10.00 N ANISOU 30 N9 G A 2 994 721 600 -1 276 101 N ATOM 31 C8 G A 2 7.426 10.977 9.526 1.00 10.00 C ANISOU 31 C8 G A 2 1049 499 896 -202 -190 -129 C ATOM 32 N7 G A 2 7.274 11.171 8.213 1.00 10.00 N ANISOU 32 N7 G A 2 1006 833 566 317 88 -167 N ATOM 33 C5 G A 2 8.484 11.665 7.776 1.00 10.00 C ANISOU 33 C5 G A 2 979 510 577 236 202 -93 C ATOM 34 C6 G A 2 9.023 12.004 6.572 1.00 10.00 C ANISOU 34 C6 G A 2 1188 525 310 632 -80 -5 C ATOM 35 O6 G A 2 8.344 12.027 5.517 1.00 10.00 O ANISOU 35 O6 G A 2 1088 838 645 -38 72 56 O ATOM 36 N1 G A 2 10.347 12.476 6.484 1.00 10.00 N ANISOU 36 N1 G A 2 709 637 621 473 -339 -216 N ATOM 37 C2 G A 2 11.176 12.515 7.617 1.00 10.00 C ANISOU 37 C2 G A 2 1301 673 366 442 -198 -112 C ATOM 38 N2 G A 2 12.411 13.007 7.545 1.00 10.00 N ANISOU 38 N2 G A 2 760 990 585 -328 382 -111 N ATOM 39 N3 G A 2 10.657 12.169 8.852 1.00 10.00 N ANISOU 39 N3 G A 2 681 676 512 269 140 -96 N ATOM 40 C4 G A 2 9.316 11.730 8.904 1.00 10.00 C ANISOU 40 C4 G A 2 1211 628 521 197 153 404 C TER 41 G A 2 HETATM 42 I IDO A 1 5.897 3.991 6.241 1.00 10.00 I ANISOU 42 I IDO A 1 949 5160 982 -1161 -185 -570 I ATOM 43 O5* +C B 3 14.347 15.530 -0.789 1.00 10.00 O ANISOU 43 O5* +C B 3 2169 1871 596 771 255 523 O ATOM 44 C5* +C B 3 15.599 16.037 -0.345 1.00 10.00 C ANISOU 44 C5* +C B 3 1691 1043 641 -714 -396 142 C ATOM 45 C4* +C B 3 15.850 15.712 1.149 1.00 10.00 C ANISOU 45 C4* +C B 3 941 804 439 405 461 25 C ATOM 46 O4* +C B 3 14.710 16.186 1.888 1.00 10.00 O ANISOU 46 O4* +C B 3 1231 709 668 40 282 13 O ATOM 47 C3* +C B 3 16.029 14.187 1.468 1.00 10.00 C ANISOU 47 C3* +C B 3 642 619 633 274 40 209 C ATOM 48 O3* +C B 3 17.296 13.776 1.158 1.00 10.00 O ANISOU 48 O3* +C B 3 731 724 618 -39 47 -96 O ATOM 49 C2* +C B 3 15.552 14.099 2.902 1.00 10.00 C ANISOU 49 C2* +C B 3 565 877 566 -44 -118 -22 C ATOM 50 O2* +C B 3 16.695 14.554 3.648 1.00 10.00 O ANISOU 50 O2* +C B 3 942 832 573 29 81 -198 O ATOM 51 C1* +C B 3 14.507 15.216 2.940 1.00 10.00 C ANISOU 51 C1* +C B 3 693 544 878 -323 339 175 C ATOM 52 N1 +C B 3 13.160 14.652 2.893 1.00 10.00 N ANISOU 52 N1 +C B 3 1125 724 413 133 417 107 N ATOM 53 C2 +C B 3 12.641 14.066 4.045 1.00 10.00 C ANISOU 53 C2 +C B 3 1212 523 598 219 194 -77 C ATOM 54 O2 +C B 3 13.278 14.001 5.145 1.00 10.00 O ANISOU 54 O2 +C B 3 906 1246 374 207 -155 79 O ATOM 55 N3 +C B 3 11.379 13.475 3.979 1.00 10.00 N ANISOU 55 N3 +C B 3 969 566 446 313 150 -92 N ATOM 56 C4 +C B 3 10.626 13.624 2.835 1.00 10.00 C ANISOU 56 C4 +C B 3 1249 532 611 692 -409 -354 C ATOM 57 N4 +C B 3 9.364 13.147 2.811 1.00 10.00 N ANISOU 57 N4 +C B 3 993 828 691 224 666 169 N ATOM 58 C5 +C B 3 11.150 14.245 1.702 1.00 10.00 C ANISOU 58 C5 +C B 3 1258 615 534 627 497 649 C ATOM 59 C6 +C B 3 12.467 14.677 1.688 1.00 10.00 C ANISOU 59 C6 +C B 3 1159 632 542 651 -149 -200 C ATOM 60 P G B 4 17.672 12.264 0.828 1.00 10.00 P ANISOU 60 P G B 4 804 903 367 188 1 -38 P ATOM 61 O1P G B 4 19.141 12.128 0.847 1.00 10.00 O ANISOU 61 O1P G B 4 929 1173 687 493 47 -171 O ATOM 62 O2P G B 4 16.922 11.893 -0.416 1.00 10.00 O ANISOU 62 O2P G B 4 898 844 573 396 -110 -396 O ATOM 63 O5* G B 4 17.032 11.399 2.003 1.00 10.00 O ANISOU 63 O5* G B 4 813 708 622 365 -175 -92 O ATOM 64 C5* G B 4 17.619 11.352 3.284 1.00 10.00 C ANISOU 64 C5* G B 4 1149 782 330 188 -166 -107 C ATOM 65 C4* G B 4 17.836 9.883 3.649 1.00 10.00 C ANISOU 65 C4* G B 4 708 937 492 -368 -119 198 C ATOM 66 O4* G B 4 16.516 9.299 3.880 1.00 10.00 O ANISOU 66 O4* G B 4 869 931 399 167 95 -19 O ATOM 67 C3* G B 4 18.529 9.081 2.540 1.00 10.00 C ANISOU 67 C3* G B 4 724 1049 379 432 -166 -406 C ATOM 68 O3* G B 4 19.482 8.164 3.140 1.00 10.00 O ANISOU 68 O3* G B 4 775 1127 714 954 -446 -440 O ATOM 69 C2* G B 4 17.410 8.169 2.043 1.00 10.00 C ANISOU 69 C2* G B 4 1053 1088 551 1293 -283 -692 C ATOM 70 O2* G B 4 17.730 6.954 1.430 1.00 10.00 O ANISOU 70 O2* G B 4 1023 1355 509 304 -221 -252 O ATOM 71 C1* G B 4 16.568 7.997 3.270 1.00 10.00 C ANISOU 71 C1* G B 4 719 633 566 -10 -100 -133 C ATOM 72 N9 G B 4 15.236 7.629 2.888 1.00 10.00 N ANISOU 72 N9 G B 4 1083 715 371 32 279 39 N ATOM 73 C8 G B 4 14.488 7.827 1.778 1.00 10.00 C ANISOU 73 C8 G B 4 975 739 542 690 32 -310 C ATOM 74 N7 G B 4 13.212 7.407 1.881 1.00 10.00 N ANISOU 74 N7 G B 4 913 770 461 -13 -156 -52 N ATOM 75 C5 G B 4 13.094 6.947 3.146 1.00 10.00 C ANISOU 75 C5 G B 4 882 587 542 204 -57 -201 C ATOM 76 C6 G B 4 12.035 6.376 3.814 1.00 10.00 C ANISOU 76 C6 G B 4 1212 597 746 897 -888 -889 C ATOM 77 O6 G B 4 10.871 6.101 3.299 1.00 10.00 O ANISOU 77 O6 G B 4 835 778 677 396 -189 -124 O ATOM 78 N1 G B 4 12.233 6.044 5.155 1.00 10.00 N ANISOU 78 N1 G B 4 796 659 412 189 89 -58 N ATOM 79 C2 G B 4 13.435 6.307 5.799 1.00 10.00 C ANISOU 79 C2 G B 4 877 707 573 161 -471 -458 C ATOM 80 N2 G B 4 13.645 5.925 7.063 1.00 10.00 N ANISOU 80 N2 G B 4 1256 888 624 34 52 -100 N ATOM 81 N3 G B 4 14.508 6.814 5.077 1.00 10.00 N ANISOU 81 N3 G B 4 618 585 498 -76 -208 -12 N ATOM 82 C4 G B 4 14.366 7.059 3.713 1.00 10.00 C ANISOU 82 C4 G B 4 1463 597 727 697 -1271 -759 C TER 83 G B 4 HETATM 84 I IDO B 3 10.158 14.459 0.000 1.00 10.00 I ANISOU 84 I IDO B 3 1758 1220 652 -483 -826 386 I HETATM 85 C1 MPF 5 13.095 10.106 5.058 1.00 10.00 C ANISOU 85 C1 MPF 5 1813 1067 550 405 -681 -270 C HETATM 86 C2 MPF 5 13.207 10.454 3.729 1.00 10.00 C ANISOU 86 C2 MPF 5 987 763 1777 1047 -737 -1323 C HETATM 87 C3 MPF 5 12.119 10.310 2.891 1.00 10.00 C ANISOU 87 C3 MPF 5 3393 804 563 1339 -446 -547 C HETATM 88 C4 MPF 5 10.902 9.788 3.360 1.00 10.00 C ANISOU 88 C4 MPF 5 1491 535 745 569 -805 -401 C HETATM 89 C5 MPF 5 8.217 8.098 6.841 1.00 10.00 C ANISOU 89 C5 MPF 5 2236 906 1259 192 1791 -190 C HETATM 90 C6 MPF 5 8.011 7.807 8.165 1.00 10.00 C ANISOU 90 C6 MPF 5 2413 1080 1428 1412 676 -169 C HETATM 91 C7 MPF 5 9.024 7.935 9.108 1.00 10.00 C ANISOU 91 C7 MPF 5 1165 941 906 493 -427 138 C HETATM 92 C8 MPF 5 10.280 8.381 8.702 1.00 10.00 C ANISOU 92 C8 MPF 5 3693 840 964 1218 -1760 -137 C HETATM 93 C9 MPF 5 11.771 9.215 6.918 1.00 10.00 C ANISOU 93 C9 MPF 5 1140 908 687 563 -663 -512 C HETATM 94 N10 MPF 5 9.629 8.936 5.114 1.00 10.00 N ANISOU 94 N10 MPF 5 1226 551 733 721 -238 -75 N HETATM 95 C11 MPF 5 10.814 9.420 4.674 1.00 10.00 C HETATM 96 C12 MPF 5 10.530 8.722 7.342 1.00 10.00 C ANISOU 96 C12 MPF 5 1931 543 469 880 -820 -170 C HETATM 97 C13 MPF 5 11.923 9.576 5.576 1.00 10.00 C ANISOU 97 C13 MPF 5 1164 684 882 155 -376 -852 C HETATM 98 C14 MPF 5 9.468 8.572 6.437 1.00 10.00 C HETATM 99 N15 MPF 5 12.223 10.788 1.509 1.00 10.00 N HETATM 100 C1M MPF 5 13.442 11.273 0.991 1.00 10.00 C ANISOU 100 C1M MPF 5 1178 653 982 465 460 399 C HETATM 101 C2M MPF 5 11.114 10.483 0.570 1.00 10.00 C ANISOU 101 C2M MPF 5 3237 906 1533 1115 -1809 -1124 C HETATM 102 N16 MPF 5 6.679 7.402 8.613 1.00 10.00 N HETATM 103 C1 MPF 6 14.138 2.970 5.272 1.00 10.00 C ANISOU 103 C1 MPF 6 2440 738 2364 16 -1318 -961 C HETATM 104 C2 MPF 6 14.374 3.455 3.996 1.00 10.00 C ANISOU 104 C2 MPF 6 2209 950 1742 882 -2155 -934 C HETATM 105 C3 MPF 6 13.415 3.401 3.021 1.00 10.00 C ANISOU 105 C3 MPF 6 3176 608 2009 1826 1414 -247 C HETATM 106 C4 MPF 6 12.153 2.895 3.325 1.00 10.00 C ANISOU 106 C4 MPF 6 2022 452 1476 727 -45 -1033 C HETATM 107 C5 MPF 6 9.206 0.983 6.487 1.00 10.00 C ANISOU 107 C5 MPF 6 2419 852 1664 1281 -122 297 C HETATM 108 C6 MPF 6 8.917 0.530 7.789 1.00 10.00 C ANISOU 108 C6 MPF 6 2029 990 2408 1627 -2531 -1100 C HETATM 109 C7 MPF 6 9.881 0.529 8.773 1.00 10.00 C ANISOU 109 C7 MPF 6 3215 678 1679 827 -1302 806 C HETATM 110 C8 MPF 6 11.159 1.051 8.479 1.00 10.00 C ANISOU 110 C8 MPF 6 3204 818 1909 1493 -2247 -1688 C HETATM 111 C9 MPF 6 12.689 1.945 6.818 1.00 10.00 C ANISOU 111 C9 MPF 6 2408 1188 1671 1939 -852 -671 C HETATM 112 N10 MPF 6 10.680 1.886 4.937 1.00 10.00 N ANISOU 112 N10 MPF 6 1528 958 1118 714 -980 -527 N HETATM 113 C11 MPF 6 11.885 2.424 4.615 1.00 10.00 C HETATM 114 C12 MPF 6 11.445 1.434 7.164 1.00 10.00 C ANISOU 114 C12 MPF 6 1745 1296 1203 1852 -445 -835 C HETATM 115 C13 MPF 6 12.896 2.424 5.592 1.00 10.00 C ANISOU 115 C13 MPF 6 1871 938 1986 1460 -1524 -1253 C HETATM 116 C14 MPF 6 10.424 1.519 6.225 1.00 10.00 C HETATM 117 N15 MPF 6 13.634 3.773 1.661 1.00 10.00 N HETATM 118 C1M MPF 6 14.860 4.384 1.293 1.00 10.00 C ANISOU 118 C1M MPF 6 3801 512 7365 529 3579 -1228 C HETATM 119 C2M MPF 6 12.530 3.950 0.755 1.00 10.00 C ANISOU 119 C2M MPF 6 2741 436 5178 173 2887 -2191 C HETATM 120 N16 MPF 6 7.593 0.125 8.094 1.00 10.00 N HETATM 121 O HOH 7 10.589 0.685 12.869 1.00 29.84 O HETATM 122 O HOH 8 8.684 1.889 3.099 1.00 14.81 O HETATM 123 O HOH 9 9.903 2.929 15.605 1.00 28.66 O HETATM 124 O HOH 10 14.887 2.703 13.055 1.00 19.64 O HETATM 125 O HOH 11 6.830 4.472 2.590 1.00 14.99 O HETATM 126 O HOH 12 4.171 13.636 6.092 1.00 10.62 O HETATM 127 O HOH 13 9.280 6.954 1.289 1.00 7.64 O HETATM 128 O HOH 14 12.584 7.639 15.099 1.00 15.45 O HETATM 129 O HOH 15 15.017 7.722 9.104 1.00 21.16 O HETATM 130 O HOH 16 13.940 9.106 13.062 1.00 28.29 O HETATM 131 O HOH 17 4.332 8.370 6.981 1.00 11.94 O HETATM 132 O HOH 18 5.027 9.592 14.468 1.00 9.33 O HETATM 133 O HOH 19 4.745 9.677 11.187 1.00 16.17 O HETATM 134 O HOH 20 12.883 10.767 10.441 1.00 19.16 O HETATM 135 O HOH 21 4.687 11.110 7.008 1.00 9.62 O HETATM 136 O HOH 22 4.170 13.326 13.537 1.00 17.13 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 195 0 4 0 0 0 0 6 134 2 40 2 END