HEADER DEOXYRIBONUCLEIC ACID 13-JUL-98 XXXX TITLE MOLECULAR STRUCTURE OF TWO CRYSTAL FORMS OF CYCLIC TITLE 2 TRIADENYLIC ACID AT 1 ANGSTROM RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-CD(*AP*AP*AP)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS CYCLIC TRINUCLEOTIDE EXPDTA X-RAY DIFFRACTION AUTHOR Y.-G.GAO,H.ROBINSON,Y.-C.LIAW,J.H.VAN BOOM,G.A.VAN DER AUTHOR 2 MAREL,A.H.-J.WANG JRNL AUTH Y.G.GAO,H.ROBINSON,Y.GUAN,Y.C.LIAW,J.H.VAN BOOM, JRNL AUTH 2 G.A.VAN DER MAREL,A.H.WANG JRNL TITL MOLECULAR STRUCTURE OF TWO CRYSTAL FORMS OF CYCLIC JRNL TITL 2 TRIADENYLIC ACID AT 1A RESOLUTION. JRNL REF J.BIOMOL.STRUCT.DYN. V. 16 69 1998 JRNL REFN ASTM JBSDD6 US ISSN 0739-1102 REMARK 2 REMARK 2 RESOLUTION. 1.04 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELXL-97 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.04 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.0 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.2 REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.144 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.138 REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 2198 REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.138 REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 42 REMARK 3 HETEROGEN ATOMS : 7 REMARK 3 SOLVENT ATOMS : NULL REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : 0.016 REMARK 3 ANGLE DISTANCES (A) : 0.031 REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : NULL REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 415D COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 29-DEC-1997 REMARK 200 TEMPERATURE (KELVIN) : 123.0 REMARK 200 PH : 4.50 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU200 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU REMARK 200 INTENSITY-INTEGRATION SOFTWARE : BIOTEX REMARK 200 DATA SCALING SOFTWARE : BIOTEX REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2198 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.040 REMARK 200 RESOLUTION RANGE LOW (A) : 10.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 95.4 REMARK 200 DATA REDUNDANCY : 3.500 REMARK 200 R MERGE (I) : 0.04400 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: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: SHELXS REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 26.0 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.67 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PH 4.50, VAPOR DIFFUSION, HANGING REMARK 280 DROP, TEMPERATURE 298.00K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z REMARK 290 3555 -X+Y,-X,Z REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,-Z REMARK 290 6555 -X,-X+Y,-Z REMARK 290 7555 2/3+X,1/3+Y,1/3+Z REMARK 290 8555 2/3-Y,1/3+X-Y,1/3+Z REMARK 290 9555 2/3-X+Y,1/3-X,1/3+Z REMARK 290 10555 2/3+Y,1/3+X,1/3-Z REMARK 290 11555 2/3+X-Y,1/3-Y,1/3-Z REMARK 290 12555 2/3-X,1/3-X+Y,1/3-Z REMARK 290 13555 1/3+X,2/3+Y,2/3+Z REMARK 290 14555 1/3-Y,2/3+X-Y,2/3+Z REMARK 290 15555 1/3-X+Y,2/3-X,2/3+Z REMARK 290 16555 1/3+Y,2/3+X,2/3-Z REMARK 290 17555 1/3+X-Y,2/3-Y,2/3-Z REMARK 290 18555 1/3-X,2/3-X+Y,2/3-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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 7 1.000000 0.000000 0.000000 11.31850 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 6.53474 REMARK 290 SMTRY3 7 0.000000 0.000000 1.000000 14.86033 REMARK 290 SMTRY1 8 -0.500000 -0.866025 0.000000 11.31850 REMARK 290 SMTRY2 8 0.866025 -0.500000 0.000000 6.53474 REMARK 290 SMTRY3 8 0.000000 0.000000 1.000000 14.86033 REMARK 290 SMTRY1 9 -0.500000 0.866025 0.000000 11.31850 REMARK 290 SMTRY2 9 -0.866025 -0.500000 0.000000 6.53474 REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 14.86033 REMARK 290 SMTRY1 10 -0.500000 0.866025 0.000000 11.31850 REMARK 290 SMTRY2 10 0.866025 0.500000 0.000000 6.53474 REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 14.86033 REMARK 290 SMTRY1 11 1.000000 0.000000 0.000000 11.31850 REMARK 290 SMTRY2 11 0.000000 -1.000000 0.000000 6.53474 REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 14.86033 REMARK 290 SMTRY1 12 -0.500000 -0.866025 0.000000 11.31850 REMARK 290 SMTRY2 12 -0.866025 0.500000 0.000000 6.53474 REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 14.86033 REMARK 290 SMTRY1 13 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 13.06948 REMARK 290 SMTRY3 13 0.000000 0.000000 1.000000 29.72067 REMARK 290 SMTRY1 14 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 14 0.866025 -0.500000 0.000000 13.06948 REMARK 290 SMTRY3 14 0.000000 0.000000 1.000000 29.72067 REMARK 290 SMTRY1 15 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 15 -0.866025 -0.500000 0.000000 13.06948 REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 29.72067 REMARK 290 SMTRY1 16 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 16 0.866025 0.500000 0.000000 13.06948 REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 29.72067 REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 17 0.000000 -1.000000 0.000000 13.06948 REMARK 290 SMTRY3 17 0.000000 0.000000 -1.000000 29.72067 REMARK 290 SMTRY1 18 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 18 -0.866025 0.500000 0.000000 13.06948 REMARK 290 SMTRY3 18 0.000000 0.000000 -1.000000 29.72067 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 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 BIOMOLECULE: 2 REMARK 905 REMARK 905 THIS PDB FORMAT FILE WAS PRODUCED BY THE CIFTR MMCIF TO PDB REMARK 905 CONVERTER. THIS IS NOT THE AUTHOR APPROVED ARCHIVAL VERSION REMARK 905 OF THE DATA FILE FOR THIS ENTRY. THE ARCHIVAL VERSION REMARK 905 OF THIS ENTRY IN PDB FORMAT CAN BE OBTAINED FROM REMARK 905 FTP://FTP.RCSB.ORG OR ONE OF THE PDB FTP MIRROR SITES. REMARK 905 REMARK 905 INFORMATION ABOUT THE CIFTR MMCIF TO PDB SOFTWARE REMARK 905 TOOL CAN BE OBTAINED FROM THE FOLLOWING SITE: REMARK 905 REMARK 905 HTTP://PDB.RUTGERS.EDU/UNIFORMITY/ REMARK 905 SEQRES 1 A 1 A SEQRES 1 B 1 A HET OCO 7 7 HETNAM OCO COBALT ION,6 WATERS COORDINATED FORMUL 3 OCO H12 O6 CO1 3+ FORMUL 4 HOH *17(H2 O1) CRYST1 22.637 22.637 44.581 90.00 90.00 120.00 H 3 2 36 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 0.044175 0.025505 0.000000 0.00000 SCALE2 0.000000 0.051009 0.000000 0.00000 SCALE3 0.000000 0.000000 0.022431 0.00000 ATOM 1 P A A 2 -2.673 15.931 2.686 1.00 8.71 P ANISOU 1 P A A 2 1230 972 1106 175 89 -114 P ATOM 2 O1P A A 2 -3.818 16.500 3.449 1.00 10.67 O ANISOU 2 O1P A A 2 1106 1424 1525 165 513 -460 O ATOM 3 O2P A A 2 -2.651 16.207 1.202 1.00 10.10 O ANISOU 3 O2P A A 2 1720 999 1119 277 19 54 O ATOM 4 O5* A A 2 -2.681 14.391 2.826 1.00 7.27 O ANISOU 4 O5* A A 2 1100 854 807 -121 78 -71 O ATOM 5 C5* A A 2 -2.535 13.860 4.152 1.00 8.93 C ANISOU 5 C5* A A 2 1127 1159 1106 -141 -4 -69 C ATOM 6 C4* A A 2 -2.988 12.420 4.133 1.00 9.96 C ANISOU 6 C4* A A 2 1216 1566 1003 -563 -52 34 C ATOM 7 O4* A A 2 -4.433 12.456 4.078 1.00 10.18 O ANISOU 7 O4* A A 2 1370 1787 711 -394 102 188 O ATOM 8 C3* A A 2 -2.480 11.585 2.936 1.00 7.06 C ANISOU 8 C3* A A 2 995 1084 603 49 113 76 C ATOM 9 O3* A A 2 -2.259 10.226 3.409 1.00 9.04 O ANISOU 9 O3* A A 2 1151 1195 1088 -120 42 318 O ATOM 10 C2* A A 2 -3.700 11.581 2.032 1.00 7.56 C ANISOU 10 C2* A A 2 1099 871 904 10 342 -20 C ATOM 11 C1* A A 2 -4.836 11.568 3.013 1.00 9.44 C ANISOU 11 C1* A A 2 703 1509 1373 -77 -352 230 C ATOM 12 N9 A A 2 -6.055 12.116 2.463 1.00 12.00 N ANISOU 12 N9 A A 2 1840 1686 1032 47 434 257 N ATOM 13 C8 A A 2 -6.444 13.437 2.464 1.00 10.73 C ANISOU 13 C8 A A 2 1540 1531 1007 137 24 168 C ATOM 14 N7 A A 2 -7.630 13.567 1.906 1.00 12.95 N ANISOU 14 N7 A A 2 1612 2507 801 65 408 257 N ATOM 15 C5 A A 2 -8.048 12.257 1.610 1.00 20.27 C ANISOU 15 C5 A A 2 1650 5416 634 236 404 1208 C ATOM 16 C6 A A 2 -9.237 11.718 1.040 1.00 9.40 C ANISOU 16 C6 A A 2 748 1989 836 29 166 211 C ATOM 17 N6 A A 2 -10.256 12.531 0.731 1.00 23.48 N ANISOU 17 N6 A A 2 2473 5099 1349 2809 740 1409 N ATOM 18 N1 A A 2 -9.313 10.383 0.871 1.00 12.79 N ANISOU 18 N1 A A 2 1056 2930 873 -187 -215 25 N ATOM 19 C2 A A 2 -8.264 9.611 1.247 1.00 11.95 C ANISOU 19 C2 A A 2 1613 1378 1549 -197 -778 324 C ATOM 20 N3 A A 2 -7.106 10.006 1.789 1.00 9.28 N ANISOU 20 N3 A A 2 1410 1229 888 -35 45 276 N ATOM 21 C4 A A 2 -7.069 11.338 1.902 1.00 9.20 C ANISOU 21 C4 A A 2 1017 1349 1131 619 388 651 C TER 22 A A 2 ATOM 23 P A B 5 -1.786 3.601 5.863 1.00 7.32 P ANISOU 23 P A B 5 829 767 1183 23 28 -33 P ATOM 24 O1P A B 5 -2.580 4.507 6.733 1.00 8.81 O ANISOU 24 O1P A B 5 855 988 1503 22 -91 16 O ATOM 25 O2P A B 5 -1.802 3.860 4.388 1.00 9.02 O ANISOU 25 O2P A B 5 1519 1013 895 92 41 239 O ATOM 26 O5* A B 5 -2.198 2.076 6.022 1.00 7.33 O ANISOU 26 O5* A B 5 836 830 1121 -121 44 -46 O ATOM 27 C5* A B 5 -2.270 1.424 7.335 1.00 6.64 C ANISOU 27 C5* A B 5 899 1026 596 -111 -5 126 C ATOM 28 C4* A B 5 -3.116 0.182 7.225 1.00 7.03 C ANISOU 28 C4* A B 5 676 1279 718 94 -52 141 C ATOM 29 O4* A B 5 -4.497 0.579 7.092 1.00 7.00 O ANISOU 29 O4* A B 5 846 962 851 111 47 28 O ATOM 30 C3* A B 5 -2.812 -0.717 6.053 1.00 6.39 C ANISOU 30 C3* A B 5 978 540 909 -126 165 52 C ATOM 31 O3* A B 5 -2.965 -2.084 6.561 1.00 7.31 O ANISOU 31 O3* A B 5 791 960 1028 -92 35 71 O ATOM 32 C2* A B 5 -3.888 -0.436 5.041 1.00 8.37 C ANISOU 32 C2* A B 5 1182 993 1006 -8 -329 169 C ATOM 33 C1* A B 5 -5.034 0.030 5.895 1.00 7.66 C ANISOU 33 C1* A B 5 757 853 1300 250 237 295 C ATOM 34 N9 A B 5 -5.892 1.018 5.249 1.00 7.20 N ANISOU 34 N9 A B 5 888 681 1165 -290 -265 226 N ATOM 35 C8 A B 5 -5.465 2.153 4.606 1.00 8.40 C ANISOU 35 C8 A B 5 876 994 1322 26 -242 457 C ATOM 36 N7 A B 5 -6.460 2.933 4.270 1.00 8.44 N ANISOU 36 N7 A B 5 1125 1002 1079 -234 -164 302 N ATOM 37 C5 A B 5 -7.613 2.282 4.677 1.00 7.36 C ANISOU 37 C5 A B 5 1416 680 699 -271 -132 164 C ATOM 38 C6 A B 5 -8.957 2.569 4.553 1.00 6.27 C ANISOU 38 C6 A B 5 974 759 649 14 -262 -78 C ATOM 39 N6 A B 5 -9.416 3.715 4.006 1.00 7.57 N ANISOU 39 N6 A B 5 898 1039 939 113 -42 2 N ATOM 40 N1 A B 5 -9.843 1.678 5.019 1.00 6.39 N ANISOU 40 N1 A B 5 704 719 1004 80 22 126 N ATOM 41 C2 A B 5 -9.350 0.527 5.551 1.00 8.05 C ANISOU 41 C2 A B 5 1278 961 821 -386 399 -273 C ATOM 42 N3 A B 5 -8.116 0.099 5.722 1.00 5.91 N ANISOU 42 N3 A B 5 590 645 1012 -149 -51 -55 N ATOM 43 C4 A B 5 -7.262 1.065 5.277 1.00 7.58 C ANISOU 43 C4 A B 5 1260 703 917 93 -403 -172 C TER 44 A B 5 HETATM 45 CO OCO 7 -5.050 6.966 4.083 1.00 15.61 CO HETATM 46 O1 OCO 7 -6.777 7.616 4.825 1.00 9.95 O HETATM 47 O2 OCO 7 -3.145 6.249 3.447 1.00 9.64 O HETATM 48 O3 OCO 7 -4.815 5.806 5.786 1.00 10.38 O HETATM 49 O4 OCO 7 -4.166 8.681 4.914 1.00 12.04 O HETATM 50 O5 OCO 7 -5.234 7.988 2.292 1.00 9.54 O HETATM 51 O6 OCO 7 -5.993 5.422 3.082 1.00 8.82 O HETATM 52 O HOH 101 -11.319 6.535 4.942 0.33 7.66 O HETATM 53 O HOH 102 -8.936 6.711 3.282 1.00 9.43 O HETATM 54 O HOH 103 0.000 13.069 0.654 0.33 13.17 O HETATM 55 O HOH 104 -1.831 14.584 -0.716 1.00 13.18 O HETATM 56 O HOH 105 -8.692 -1.985 7.430 0.25 6.90 O HETATM 57 O HOH 106 0.000 0.000 3.726 0.33 13.05 O HETATM 58 O HOH 107 -2.865 4.962 0.000 0.50 19.28 O HETATM 59 O HOH 108 -4.212 8.817 7.443 1.00 28.37 O HETATM 60 O HOH 109 -10.284 15.425 1.025 1.00 47.55 O HETATM 61 O HOH 110 -6.735 -2.957 5.625 0.50 24.86 O HETATM 62 O HOH 111 -5.438 3.650 7.430 0.50 21.37 O HETATM 63 O HOH 112 -6.575 17.108 2.483 1.00 27.85 O HETATM 64 O HOH 113 -12.807 12.290 0.507 0.50 15.55 O HETATM 65 O HOH 114 -2.772 18.545 0.209 0.50 14.79 O HETATM 66 O HOH 115 -1.936 1.716 2.828 1.00 30.81 O HETATM 67 O HOH 116 -3.878 3.518 2.619 1.00 44.66 O HETATM 68 O HOH 117 -1.260 10.887 7.430 0.25 13.33 O CONECT 45 46 47 48 49 CONECT 45 50 51 CONECT 46 45 CONECT 47 45 CONECT 48 45 CONECT 49 45 CONECT 50 45 CONECT 51 45 MASTER 236 0 1 0 0 0 0 6 66 2 8 2 END