HEADER RIBONUCLEIC ACID 18-AUG-88 URC002 TITLE THE STRUCTURE OF A TRINUCLEOSIDE DIPHOSPHATE: ADENYLYL-(3', TITLE 2 5')-ADENYLYL-(3',5')-ADENOSINE HEXAHYDRATE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*AP*AP*A)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS U-RNA, SINGLE STRAND, HELIX, CLOSED EXPDTA X-RAY DIFFRACTION AUTHOR D.SUCK,P.C.MANOR,W.SAENGER REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH D.SUCK,P.C.MANOR,W.SAENGER JRNL TITL THE STRUCTURE OF A TRINUCLEOSIDE DIPHOSPHATE: JRNL TITL 2 ADENYLYL-(3',5')-ADENYLYL-(3',5')-ADENOSINE JRNL TITL 3 HEXAHYDRATE JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 32 1727 1976 JRNL REFN ASTM ACBCAR DK ISSN 0567-7408 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH D.SUCK,P.C.MANOR,G.GERMAIN,C.H.SCHWALBE,G.WEIMANN, REMARK 1 AUTH 2 W.SAENGER REMARK 1 TITL X-RAY STUDY OF HELIX, LOOP AND BASE PAIR STACKING REMARK 1 TITL 2 IN TRINUCLEOSIDE DIPHOSPHATE APAPA REMARK 1 REF NATURE NEW BIOL. V. 246 161 1973 REMARK 1 REFN ASTM NNBYA7 UK ISSN 0369-4887 REMARK 2 REMARK 2 RESOLUTION. 0.95 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 3.000 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 : 3210 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) : 0.064 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 : 87 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 8 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 103 REMARK 103 THERE ARE NON-WATSON-CRICK HYDROGEN BONDS BETWEEN THE REMARK 103 FOLLOWING ATOMS: REMARK 103 N7 A A 2 AND N6 A A 3 REMARK 103 N6 A A 2 AND N7 A A 3 REMARK 103 N7 A A 3 AND N6 A A 2 REMARK 103 N6 A A 3 AND N7 A A 2 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 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) : 0.7100 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : STOE REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 3260 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.950 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL 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: WATER (ACIDIC) REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,1/2+Z REMARK 290 3555 1/2-Y,1/2+X,1/4+Z REMARK 290 4555 1/2+Y,1/2-X,3/4+Z REMARK 290 5555 1/2-X,1/2+Y,1/4-Z REMARK 290 6555 1/2+X,1/2-Y,3/4-Z REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,1/2-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 22.00000 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 7.07750 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 7.07750 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 11.00000 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 7.07750 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 7.07750 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 33.00000 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 7.07750 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 7.07750 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 11.00000 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 7.07750 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 7.07750 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 33.00000 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 22.00000 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 1 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 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI REMARK 500 O HOH 9 O HOH 10 1.42 SEQRES 1 A 3 A A A FTNOTE 1 THIS WATER MOLECULE IS DISORDERED. FORMUL 2 HOH *8(H2 O1) CRYST1 14.155 14.155 44.000 90.00 90.00 90.00 P 41 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 0.070646 0.000000 0.000000 0.00000 SCALE2 0.000000 0.070646 0.000000 0.00000 SCALE3 0.000000 0.000000 0.022727 0.00000 ATOM 1 O5* A A 1 5.862 6.166 4.739 1.00 10.00 O ANISOU 1 O5* A A 1 1100 650 89 -200 0 0 O ATOM 2 C5* A A 1 5.043 6.687 5.729 1.00 10.00 C ANISOU 2 C5* A A 1 600 740 89 -130 20 90 C ATOM 3 C4* A A 1 5.587 7.993 6.288 1.00 10.00 C ANISOU 3 C4* A A 1 470 620 63 30 10 50 C ATOM 4 O4* A A 1 6.855 7.770 6.926 1.00 10.00 O ANISOU 4 O4* A A 1 670 730 58 30 -10 70 O ATOM 5 C3* A A 1 5.917 9.085 5.240 1.00 10.00 C ANISOU 5 C3* A A 1 430 530 51 10 -20 40 C ATOM 6 O3* A A 1 4.724 9.775 4.888 1.00 10.00 O ANISOU 6 O3* A A 1 450 620 47 120 20 40 O ATOM 7 C2* A A 1 6.930 9.930 5.993 1.00 10.00 C ANISOU 7 C2* A A 1 630 590 69 40 -40 0 C ATOM 8 O2* A A 1 6.223 10.667 7.018 1.00 10.00 O ANISOU 8 O2* A A 1 1280 920 138 260 -60 -160 O ATOM 9 C1* A A 1 7.697 8.854 6.688 1.00 10.00 C ANISOU 9 C1* A A 1 800 680 69 -10 -40 10 C ATOM 10 N9 A A 1 8.823 8.363 5.848 1.00 10.00 N ANISOU 10 N9 A A 1 560 690 76 -90 -40 70 N ATOM 11 C8 A A 1 8.952 7.161 5.267 1.00 10.00 C ANISOU 11 C8 A A 1 710 510 69 120 -30 0 C ATOM 12 N7 A A 1 10.142 7.014 4.682 1.00 10.00 N ANISOU 12 N7 A A 1 810 680 76 160 -20 10 N ATOM 13 C5 A A 1 10.749 8.213 4.981 1.00 10.00 C ANISOU 13 C5 A A 1 750 530 58 -10 -50 40 C ATOM 14 C6 A A 1 12.127 8.629 4.695 1.00 10.00 C ANISOU 14 C6 A A 1 890 690 51 10 0 50 C ATOM 15 N6 A A 1 12.980 7.915 4.048 1.00 10.00 N ANISOU 15 N6 A A 1 750 1270 84 40 40 90 N ATOM 16 N1 A A 1 12.398 9.852 5.117 1.00 10.00 N ANISOU 16 N1 A A 1 850 620 78 -10 10 20 N ATOM 17 C2 A A 1 11.545 10.589 5.817 1.00 10.00 C ANISOU 17 C2 A A 1 1280 660 93 -350 -40 60 C ATOM 18 N3 A A 1 10.281 10.305 6.129 1.00 10.00 N ANISOU 18 N3 A A 1 870 740 89 -220 -20 30 N ATOM 19 C4 A A 1 10.010 9.046 5.667 1.00 10.00 C ANISOU 19 C4 A A 1 850 580 56 60 -50 20 C ATOM 20 1H5* A A 1 4.926 6.016 6.468 1.00 5.77 H ATOM 21 2H5* A A 1 4.091 6.837 5.368 1.00 5.77 H ATOM 22 H4* A A 1 4.912 8.380 6.952 1.00 5.23 H ATOM 23 H3* A A 1 6.341 8.663 4.400 1.00 3.39 H ATOM 24 H2* A A 1 7.516 10.545 5.368 1.00 5.08 H ATOM 25 H1* A A 1 8.097 9.201 7.524 1.00 5.31 H ATOM 26 H8 A A 1 8.309 6.370 5.280 1.00 4.49 H ATOM 27 H2 A A 1 11.933 11.494 6.160 1.00 8.96 H ATOM 28 P A A 2 4.422 10.138 3.344 1.00 10.00 P ANISOU 28 P A A 2 280 320 47 -10 0 10 P ATOM 29 O1P A A 2 2.978 10.528 3.353 1.00 10.00 O ANISOU 29 O1P A A 2 300 470 70 -20 0 20 O ATOM 30 O2P A A 2 4.881 9.076 2.433 1.00 10.00 O ANISOU 30 O2P A A 2 430 400 61 -10 -10 0 O ATOM 31 O5* A A 2 5.355 11.385 3.018 1.00 10.00 O ANISOU 31 O5* A A 2 360 330 44 -90 10 0 O ATOM 32 C5* A A 2 5.157 12.635 3.744 1.00 10.00 C ANISOU 32 C5* A A 2 290 370 62 0 30 -10 C ATOM 33 C4* A A 2 6.392 13.480 3.617 1.00 10.00 C ANISOU 33 C4* A A 2 340 240 57 50 0 -10 C ATOM 34 O4* A A 2 7.513 12.796 4.224 1.00 10.00 O ANISOU 34 O4* A A 2 340 320 46 20 10 10 O ATOM 35 C3* A A 2 6.891 13.818 2.226 1.00 10.00 C ANISOU 35 C3* A A 2 350 270 45 30 10 10 C ATOM 36 O3* A A 2 6.143 14.917 1.685 1.00 10.00 O ANISOU 36 O3* A A 2 420 300 52 60 0 0 O ATOM 37 C2* A A 2 8.350 14.183 2.499 1.00 10.00 C ANISOU 37 C2* A A 2 320 260 57 -20 0 -10 C ATOM 38 O2* A A 2 8.443 15.447 3.137 1.00 10.00 O ANISOU 38 O2* A A 2 500 240 69 -100 -10 -10 O ATOM 39 C1* A A 2 8.700 13.158 3.546 1.00 10.00 C ANISOU 39 C1* A A 2 330 240 58 -40 0 0 C ATOM 40 N9 A A 2 9.255 11.928 2.922 1.00 10.00 N ANISOU 40 N9 A A 2 300 280 45 0 20 -30 N ATOM 41 C8 A A 2 8.569 10.826 2.504 1.00 10.00 C ANISOU 41 C8 A A 2 280 350 63 20 20 0 C ATOM 42 N7 A A 2 9.345 9.935 1.932 1.00 10.00 N ANISOU 42 N7 A A 2 330 320 63 20 10 -20 N ATOM 43 C5 A A 2 10.613 10.513 1.962 1.00 10.00 C ANISOU 43 C5 A A 2 230 270 57 40 0 10 C ATOM 44 C6 A A 2 11.866 10.070 1.505 1.00 10.00 C ANISOU 44 C6 A A 2 310 320 63 -30 -10 0 C ATOM 45 N6 A A 2 12.060 8.875 0.889 1.00 10.00 N ANISOU 45 N6 A A 2 370 410 66 90 10 -20 N ATOM 46 N1 A A 2 12.925 10.906 1.707 1.00 10.00 N ANISOU 46 N1 A A 2 350 450 81 20 20 -10 N ATOM 47 C2 A A 2 12.744 12.078 2.350 1.00 10.00 C ANISOU 47 C2 A A 2 420 500 69 -130 20 -30 C ATOM 48 N3 A A 2 11.583 12.582 2.816 1.00 10.00 N ANISOU 48 N3 A A 2 270 440 67 0 0 -10 N ATOM 49 C4 A A 2 10.568 11.739 2.592 1.00 10.00 C ANISOU 49 C4 A A 2 270 310 52 20 10 10 C ATOM 50 1H5* A A 2 4.968 12.442 4.708 1.00 2.69 H ATOM 51 2H5* A A 2 4.374 13.150 3.388 1.00 2.68 H ATOM 52 H4* A A 2 6.242 14.325 4.136 1.00 3.09 H ATOM 53 H3* A A 2 6.837 12.994 1.628 1.00 2.21 H ATOM 54 H2* A A 2 8.946 14.098 1.672 1.00 2.37 H ATOM 55 H1* A A 2 9.371 13.560 4.224 1.00 3.13 H ATOM 56 H8 A A 2 7.573 10.701 2.640 1.00 2.52 H ATOM 57 H2 A A 2 13.603 12.640 2.464 1.00 3.79 H ATOM 58 P A A 3 5.968 14.990 0.084 1.00 10.00 P ANISOU 58 P A A 3 470 250 50 40 0 0 P ATOM 59 O1P A A 3 7.208 14.502 -0.537 1.00 10.00 O ANISOU 59 O1P A A 3 640 550 56 80 50 30 O ATOM 60 O2P A A 3 5.461 16.365 -0.180 1.00 10.00 O ANISOU 60 O2P A A 3 650 310 72 20 -20 30 O ATOM 61 O5* A A 3 4.847 13.913 -0.229 1.00 10.00 O ANISOU 61 O5* A A 3 580 290 79 50 -70 0 O ATOM 62 C5* A A 3 3.435 14.284 -0.299 1.00 10.00 C ANISOU 62 C5* A A 3 540 410 66 70 -30 -20 C ATOM 63 C4* A A 3 2.613 13.024 -0.405 1.00 10.00 C ANISOU 63 C4* A A 3 490 350 54 180 -20 -20 C ATOM 64 O4* A A 3 3.050 12.270 -1.584 1.00 10.00 O ANISOU 64 O4* A A 3 490 360 56 110 -30 0 O ATOM 65 C3* A A 3 2.685 12.040 0.704 1.00 10.00 C ANISOU 65 C3* A A 3 410 480 43 50 -10 -40 C ATOM 66 O3* A A 3 1.893 12.430 1.813 1.00 10.00 O ANISOU 66 O3* A A 3 440 670 60 90 10 -60 O ATOM 67 C2* A A 3 2.268 10.728 0.035 1.00 10.00 C ANISOU 67 C2* A A 3 280 580 52 -20 10 -20 C ATOM 68 O2* A A 3 0.872 10.715 -0.211 1.00 10.00 O ANISOU 68 O2* A A 3 390 950 86 -110 20 -120 O ATOM 69 C1* A A 3 2.943 10.891 -1.311 1.00 10.00 C ANISOU 69 C1* A A 3 250 360 64 50 -20 -10 C ATOM 70 N9 A A 3 4.320 10.305 -1.311 1.00 10.00 N ANISOU 70 N9 A A 3 220 370 56 0 10 -10 N ATOM 71 C8 A A 3 5.520 10.923 -1.034 1.00 10.00 C ANISOU 71 C8 A A 3 370 340 76 -20 -10 -30 C ATOM 72 N7 A A 3 6.538 10.129 -1.109 1.00 10.00 N ANISOU 72 N7 A A 3 240 390 68 0 10 -10 N ATOM 73 C5 A A 3 5.990 8.909 -1.399 1.00 10.00 C ANISOU 73 C5 A A 3 260 300 53 10 0 -10 C ATOM 74 C6 A A 3 6.578 7.651 -1.610 1.00 10.00 C ANISOU 74 C6 A A 3 350 390 50 -70 0 10 C ATOM 75 N6 A A 3 7.867 7.385 -1.628 1.00 10.00 N ANISOU 75 N6 A A 3 270 390 64 90 10 0 N ATOM 76 N1 A A 3 5.665 6.625 -1.791 1.00 10.00 N ANISOU 76 N1 A A 3 300 330 75 -10 10 -10 N ATOM 77 C2 A A 3 4.297 6.835 -1.901 1.00 10.00 C ANISOU 77 C2 A A 3 270 380 89 -50 10 20 C ATOM 78 N3 A A 3 3.724 8.003 -1.786 1.00 10.00 N ANISOU 78 N3 A A 3 270 310 91 -20 10 0 N ATOM 79 C4 A A 3 4.605 8.993 -1.522 1.00 10.00 C ANISOU 79 C4 A A 3 400 300 51 40 10 0 C ATOM 80 1H5* A A 3 3.256 14.891 -1.100 1.00 3.60 H ATOM 81 H4* A A 3 1.642 13.263 -0.528 1.00 3.50 H ATOM 82 H3* A A 3 3.652 11.989 1.012 1.00 3.76 H ATOM 83 H2* A A 3 2.590 9.908 0.528 1.00 3.53 H ATOM 84 H1* A A 3 2.378 10.475 -2.068 1.00 2.40 H ATOM 85 H8 A A 3 5.605 11.919 -0.792 1.00 3.37 H ATOM 86 H2 A A 3 3.694 6.030 -2.112 1.00 3.06 H ATOM 87 9H1 A A 3 6.030 5.676 -1.848 1.00 2.82 H TER 88 A A 3 HETATM 89 O HOH 4 1.308 8.244 2.860 1.00 10.00 O ANISOU 89 O HOH 4 840 1110 100 -320 10 -30 O HETATM 90 O HOH 5 4.121 6.579 1.712 1.00 10.00 O ANISOU 90 O HOH 5 490 620 190 170 -120 -150 O HETATM 91 O HOH 6 12.713 5.254 3.494 1.00 10.00 O ANISOU 91 O HOH 6 1790 1250 123 20 -130 -40 O HETATM 92 O HOH 7 0.958 10.472 5.284 1.00 10.00 O ANISOU 92 O HOH 7 1190 1940 137 -650 150 -100 O HETATM 93 O HOH 8 3.566 3.312 1.514 1.00 10.00 O ANISOU 93 O HOH 8 620 950 198 110 -30 -100 O HETATM 94 O HOH 9 4.237 3.794 3.929 1.00 10.00 O ANISOU 94 O HOH 9 860 1210 127 -390 190 -20 O HETATM 95 O HOH 10 4.583 2.433 3.736 1.00 10.00 O ANISOU 95 O HOH 10 690 1110 208 -490 40 -20 O HETATM 96 O HOH 11 2.161 5.863 3.947 1.00 10.00 O ANISOU 96 O HOH 11 1000 1190 86 -450 0 70 O MASTER 238 1 0 0 0 0 0 6 95 1 0 1 END