HEADER RIBONUCLEIC ACID 18-AUG-88 URB008 TITLE CRYSTAL STRUCTURE OF A NATURALLY OCCURRING DINUCLEOSIDE TITLE 2 PHOSPHATE: URIDYLYL 3', 5'-ADENOSINE PHOSPHATE MODELS FOR TITLE 3 RNA CHAIN FOLDING 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 U-RNA, SINGLE STRAND, OPEN, CLOSED EXPDTA X-RAY DIFFRACTION AUTHOR J.L.SUSSMAN,N.C.SEEMAN,S.-H.KIM,H.M.BERMAN REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH J.L.SUSSMAN,N.C.SEEMAN,S.-H.KIM,H.M.BERMAN JRNL TITL CRYSTAL STRUCTURE OF A NATURALLY OCCURRING JRNL TITL 2 DINUCLEOSIDE PHOSPHATE: URIDYLYL 3', 5'-ADENOSINE JRNL TITL 3 PHOSPHATE MODELS FOR RNA CHAIN FOLDING JRNL REF J.MOL.BIOL. V. 66 403 1972 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH N.C.SEEMAN,J.L.SUSSMAN,H.M.BERMAN,S.-H.KIM REMARK 1 TITL NUCLEIC ACID CONFORMATION: CRYSTAL STRUCTURE OF A REMARK 1 TITL 2 NATURALLY OCCURING DINUCLEOSIDE PHOSPHATE (UPA) REMARK 1 REF NATURE NEW BIOL. V. 233 90 1971 REMARK 1 REFN ASTM NNBYA7 UK ISSN 0369-4887 REMARK 2 REMARK 2 RESOLUTION. 1.00 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : ORFLS REMARK 3 AUTHORS : JONES,ZOU,COWAN,KJELDGAARD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 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 : 2283 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) : 0.062 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 : 119 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 2 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 : HILGER-WATTS REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2680 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.000 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: HCL 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 6.18500 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 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 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 350 BIOMOLECULE: 2 REMARK 350 APPLY THE FOLLOWING TO CHAINS: B REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 SEQRES 1 A 2 U A SEQRES 1 B 2 U A FORMUL 3 HOH *(H2 O1) CRYST1 16.910 12.370 11.250 90.00 96.00 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 0.059137 0.000000 0.006216 0.00000 SCALE2 0.000000 0.080841 0.000000 0.00000 SCALE3 0.000000 0.000000 0.089379 0.00000 ATOM 1 O5* U A 1 0.868 -2.898 -5.188 1.00 10.00 O ANISOU 1 O5* U A 1 550 1040 810 370 -270 -100 O ATOM 2 C5* U A 1 1.371 -1.580 -5.190 1.00 10.00 C ANISOU 2 C5* U A 1 200 1340 560 60 -10 60 C ATOM 3 C4* U A 1 0.558 -0.699 -6.050 1.00 10.00 C ANISOU 3 C4* U A 1 360 840 850 120 150 70 C ATOM 4 O4* U A 1 0.629 -1.049 -7.467 1.00 10.00 O ANISOU 4 O4* U A 1 240 750 420 -30 0 60 O ATOM 5 C3* U A 1 -0.971 -0.682 -5.761 1.00 10.00 C ANISOU 5 C3* U A 1 250 730 300 -40 -100 90 C ATOM 6 O3* U A 1 -1.252 0.280 -4.738 1.00 10.00 O ANISOU 6 O3* U A 1 300 590 500 -100 40 -190 O ATOM 7 C2* U A 1 -1.574 -0.255 -7.131 1.00 10.00 C ANISOU 7 C2* U A 1 220 390 510 -40 -50 20 C ATOM 8 O2* U A 1 -1.451 1.124 -7.315 1.00 10.00 O ANISOU 8 O2* U A 1 310 510 790 -50 0 20 O ATOM 9 C1* U A 1 -0.585 -0.956 -8.080 1.00 10.00 C ANISOU 9 C1* U A 1 350 650 500 -70 90 60 C ATOM 10 N1 U A 1 -1.045 -2.337 -8.434 1.00 10.00 N ANISOU 10 N1 U A 1 280 550 520 110 50 40 N ATOM 11 C2 U A 1 -2.038 -2.438 -9.425 1.00 10.00 C ANISOU 11 C2 U A 1 220 680 330 120 140 320 C ATOM 12 O2 U A 1 -2.578 -1.493 -9.874 1.00 10.00 O ANISOU 12 O2 U A 1 240 520 750 120 60 130 O ATOM 13 N3 U A 1 -2.302 -3.716 -9.829 1.00 10.00 N ANISOU 13 N3 U A 1 340 440 420 -50 30 150 N ATOM 14 C4 U A 1 -1.705 -4.900 -9.377 1.00 10.00 C ANISOU 14 C4 U A 1 350 700 710 70 -10 200 C ATOM 15 O4 U A 1 -2.011 -5.970 -9.922 1.00 10.00 O ANISOU 15 O4 U A 1 600 630 890 30 -30 120 O ATOM 16 C5 U A 1 -0.743 -4.704 -8.395 1.00 10.00 C ANISOU 16 C5 U A 1 580 630 980 340 60 -160 C ATOM 17 C6 U A 1 -0.468 -3.476 -7.971 1.00 10.00 C ANISOU 17 C6 U A 1 510 630 700 200 80 -50 C ATOM 18 H 9 U A 1 -0.582 -0.458 -8.940 1.00 3.60 H ATOM 19 H 8 U A 1 -2.279 1.546 -7.272 1.00 3.00 H ATOM 20 H 7 U A 1 -2.475 -0.495 -7.340 1.00 2.50 H ATOM 21 H 5 U A 1 -1.267 -1.522 -5.482 1.00 2.70 H ATOM 22 H 3 U A 1 0.879 0.198 -5.952 1.00 3.30 H ATOM 23 1H 2 U A 1 1.349 -1.175 -4.308 1.00 4.20 H ATOM 24 2H 2 U A 1 2.271 -1.484 -5.516 1.00 4.20 H ATOM 25 3H1 U A 1 -2.973 -3.822 -10.484 1.00 2.70 H ATOM 26 6H1 U A 1 -0.325 -5.443 -8.011 1.00 4.50 H ATOM 27 7H1 U A 1 0.098 -3.464 -7.205 1.00 3.30 H ATOM 28 P A A 2 -2.577 0.059 -3.833 1.00 10.00 P ANISOU 28 P A A 2 230 200 390 -20 -10 -70 P ATOM 29 O1P A A 2 -3.649 -0.605 -4.633 1.00 10.00 O ANISOU 29 O1P A A 2 210 330 620 50 -60 -20 O ATOM 30 O2P A A 2 -2.817 1.346 -3.170 1.00 10.00 O ANISOU 30 O2P A A 2 330 400 440 30 -70 -90 O ATOM 31 O5* A A 2 -2.141 -1.011 -2.738 1.00 10.00 O ANISOU 31 O5* A A 2 490 150 450 70 -180 -140 O ATOM 32 C5* A A 2 -1.437 -0.625 -1.580 1.00 10.00 C ANISOU 32 C5* A A 2 580 230 700 40 -160 -220 C ATOM 33 C4* A A 2 -0.666 -1.786 -1.004 1.00 10.00 C ANISOU 33 C4* A A 2 330 270 670 10 -20 -70 C ATOM 34 O4* A A 2 -1.626 -2.848 -0.662 1.00 10.00 O ANISOU 34 O4* A A 2 300 370 440 -40 -50 -160 O ATOM 35 C3* A A 2 0.286 -2.486 -1.948 1.00 10.00 C ANISOU 35 C3* A A 2 180 640 560 130 -80 -30 C ATOM 36 O3* A A 2 1.552 -1.928 -2.069 1.00 10.00 O ANISOU 36 O3* A A 2 390 1040 1160 160 -30 420 O ATOM 37 C2* A A 2 0.325 -3.908 -1.467 1.00 10.00 C ANISOU 37 C2* A A 2 320 500 310 40 -70 20 C ATOM 38 O2* A A 2 1.099 -4.081 -0.269 1.00 10.00 O ANISOU 38 O2* A A 2 240 760 650 70 -120 50 O ATOM 39 C1* A A 2 -1.111 -4.075 -0.977 1.00 10.00 C ANISOU 39 C1* A A 2 280 170 310 30 -50 20 C ATOM 40 N9 A A 2 -1.966 -4.698 -2.045 1.00 10.00 N ANISOU 40 N9 A A 2 240 330 580 -20 -70 -10 N ATOM 41 C8 A A 2 -2.576 -4.052 -3.097 1.00 10.00 C ANISOU 41 C8 A A 2 300 190 670 10 -70 90 C ATOM 42 N7 A A 2 -3.147 -4.876 -3.953 1.00 10.00 N ANISOU 42 N7 A A 2 350 130 480 -10 -20 -150 N ATOM 43 C5 A A 2 -2.885 -6.095 -3.440 1.00 10.00 C ANISOU 43 C5 A A 2 300 210 390 -50 -70 -190 C ATOM 44 C6 A A 2 -3.166 -7.402 -3.955 1.00 10.00 C ANISOU 44 C6 A A 2 240 280 330 40 -40 0 C ATOM 45 N6 A A 2 -3.744 -7.643 -5.083 1.00 10.00 N ANISOU 45 N6 A A 2 230 520 460 0 10 -60 N ATOM 46 N1 A A 2 -2.705 -8.420 -3.156 1.00 10.00 N ANISOU 46 N1 A A 2 430 260 260 30 0 20 N ATOM 47 C2 A A 2 -2.043 -8.227 -1.989 1.00 10.00 C ANISOU 47 C2 A A 2 490 320 540 90 150 80 C ATOM 48 N3 A A 2 -1.683 -7.055 -1.475 1.00 10.00 N ANISOU 48 N3 A A 2 370 160 570 -10 -40 -120 N ATOM 49 C4 A A 2 -2.134 -6.056 -2.268 1.00 10.00 C ANISOU 49 C4 A A 2 230 270 530 20 -100 -120 C ATOM 50 H 9 A A 2 1.435 -1.484 -0.783 1.00 3.00 H ATOM 51 H 8 A A 2 -0.112 -2.561 -2.797 1.00 3.00 H ATOM 52 H 6 A A 2 -0.194 -1.484 -0.246 1.00 3.40 H ATOM 53 1H 5 A A 2 -2.033 -0.285 -0.929 1.00 3.20 H ATOM 54 2H 5 A A 2 -0.806 0.049 -1.824 1.00 3.20 H ATOM 55 0H2 A A 2 -1.869 -9.030 -1.522 1.00 4.00 H ATOM 56 0H1 A A 2 0.749 -4.441 -2.137 1.00 2.50 H ATOM 57 2H1 A A 2 -1.130 -4.614 -0.190 1.00 2.00 H ATOM 58 4H1 A A 2 -2.556 -3.105 -3.189 1.00 2.70 H TER 59 A A 2 ATOM 60 O5* U B 3 -8.003 -7.473 -4.932 1.00 10.00 O ANISOU 60 O5* U B 3 360 480 700 -20 -90 110 O ATOM 61 C5* U B 3 -7.295 -6.197 -4.838 1.00 10.00 C ANISOU 61 C5* U B 3 300 420 550 10 -50 140 C ATOM 62 C4* U B 3 -7.811 -5.277 -5.922 1.00 10.00 C ANISOU 62 C4* U B 3 200 490 300 -140 -80 -110 C ATOM 63 O4* U B 3 -7.545 -5.805 -7.228 1.00 10.00 O ANISOU 63 O4* U B 3 180 500 490 120 10 -160 O ATOM 64 C3* U B 3 -9.314 -4.993 -5.886 1.00 10.00 C ANISOU 64 C3* U B 3 220 310 260 -60 -90 90 C ATOM 65 O3* U B 3 -9.571 -4.072 -4.876 1.00 10.00 O ANISOU 65 O3* U B 3 340 290 530 20 110 -130 O ATOM 66 C2* U B 3 -9.589 -4.572 -7.295 1.00 10.00 C ANISOU 66 C2* U B 3 210 190 450 70 -50 -80 C ATOM 67 O2* U B 3 -9.215 -3.216 -7.505 1.00 10.00 O ANISOU 67 O2* U B 3 300 310 690 -30 0 -70 O ATOM 68 C1* U B 3 -8.627 -5.466 -8.067 1.00 10.00 C ANISOU 68 C1* U B 3 260 390 450 -70 -30 -80 C ATOM 69 N1 U B 3 -9.261 -6.759 -8.518 1.00 10.00 N ANISOU 69 N1 U B 3 370 190 210 -20 -30 20 N ATOM 70 C2 U B 3 -9.915 -6.733 -9.725 1.00 10.00 C ANISOU 70 C2 U B 3 300 180 410 -20 20 -60 C ATOM 71 O2 U B 3 -10.081 -5.701 -10.338 1.00 10.00 O ANISOU 71 O2 U B 3 460 500 710 -10 -170 -160 O ATOM 72 N3 U B 3 -10.427 -7.916 -10.181 1.00 10.00 N ANISOU 72 N3 U B 3 350 240 630 70 -130 -60 N ATOM 73 C4 U B 3 -10.267 -9.128 -9.549 1.00 10.00 C ANISOU 73 C4 U B 3 240 250 860 -70 60 -260 C ATOM 74 O4 U B 3 -10.713 -10.166 -10.087 1.00 10.00 O ANISOU 74 O4 U B 3 480 410 720 -30 -30 -20 O ATOM 75 C5 U B 3 -9.604 -9.114 -8.261 1.00 10.00 C ANISOU 75 C5 U B 3 520 410 620 40 110 -60 C ATOM 76 C6 U B 3 -9.090 -7.949 -7.878 1.00 10.00 C ANISOU 76 C6 U B 3 260 520 580 10 -110 -80 C ATOM 77 H 9 U B 3 -8.353 -4.973 -8.850 1.00 3.20 H ATOM 78 H 7 U B 3 -10.479 -4.701 -7.608 1.00 1.90 H ATOM 79 H 5 U B 3 -9.849 -5.764 -5.717 1.00 1.90 H ATOM 80 H 3 U B 3 -7.322 -4.478 -5.796 1.00 1.70 H ATOM 81 1H 2 U B 3 -7.443 -5.802 -3.994 1.00 2.80 H ATOM 82 2H 2 U B 3 -6.343 -6.321 -4.968 1.00 2.80 H ATOM 83 H 1 U B 3 -8.661 -7.669 -4.475 1.00 3.00 H ATOM 84 3H1 U B 3 -10.883 -7.904 -11.009 1.00 2.90 H ATOM 85 6H1 U B 3 -9.501 -9.871 -7.742 1.00 3.70 H ATOM 86 7H1 U B 3 -8.571 -8.003 -7.105 1.00 2.40 H ATOM 87 P A B 4 -10.822 -4.320 -3.883 1.00 10.00 P ANISOU 87 P A B 4 240 230 320 10 50 20 P ATOM 88 O1P A B 4 -10.822 -5.719 -3.412 1.00 10.00 O ANISOU 88 O1P A B 4 420 310 280 10 60 50 O ATOM 89 O2P A B 4 -12.036 -3.785 -4.515 1.00 10.00 O ANISOU 89 O2P A B 4 190 200 890 30 -50 80 O ATOM 90 O5* A B 4 -10.455 -3.325 -2.693 1.00 10.00 O ANISOU 90 O5* A B 4 370 270 220 70 -60 -60 O ATOM 91 C5* A B 4 -9.654 -3.696 -1.559 1.00 10.00 C ANISOU 91 C5* A B 4 230 450 450 10 30 90 C ATOM 92 C4* A B 4 -9.737 -2.630 -0.499 1.00 10.00 C ANISOU 92 C4* A B 4 250 330 580 -60 -120 -210 C ATOM 93 O4* A B 4 -9.132 -1.414 -1.036 1.00 10.00 O ANISOU 93 O4* A B 4 220 420 760 -30 -80 170 O ATOM 94 C3* A B 4 -11.142 -2.208 -0.035 1.00 10.00 C ANISOU 94 C3* A B 4 330 340 280 130 -30 10 C ATOM 95 O3* A B 4 -11.568 -2.923 1.095 1.00 10.00 O ANISOU 95 O3* A B 4 410 590 450 -30 70 90 O ATOM 96 C2* A B 4 -11.002 -0.719 0.312 1.00 10.00 C ANISOU 96 C2* A B 4 490 350 520 10 180 140 C ATOM 97 O2* A B 4 -10.580 -0.555 1.607 1.00 10.00 O ANISOU 97 O2* A B 4 710 540 400 -190 -90 -80 O ATOM 98 C1* A B 4 -9.901 -0.235 -0.675 1.00 10.00 C ANISOU 98 C1* A B 4 410 210 470 -20 -70 -10 C ATOM 99 N9 A B 4 -10.449 0.350 -1.912 1.00 10.00 N ANISOU 99 N9 A B 4 280 200 370 -30 -100 20 N ATOM 100 C8 A B 4 -11.049 -0.298 -2.978 1.00 10.00 C ANISOU 100 C8 A B 4 220 450 150 -30 -110 30 C ATOM 101 N7 A B 4 -11.374 0.520 -3.957 1.00 10.00 N ANISOU 101 N7 A B 4 280 320 430 -20 10 -20 N ATOM 102 C5 A B 4 -10.939 1.759 -3.508 1.00 10.00 C ANISOU 102 C5 A B 4 310 320 240 -20 30 -30 C ATOM 103 C6 A B 4 -11.070 3.039 -4.099 1.00 10.00 C ANISOU 103 C6 A B 4 260 380 490 -10 90 -10 C ATOM 104 N6 A B 4 -11.605 3.253 -5.265 1.00 10.00 N ANISOU 104 N6 A B 4 420 270 370 -40 -130 90 N ATOM 105 N1 A B 4 -10.559 4.076 -3.312 1.00 10.00 N ANISOU 105 N1 A B 4 280 240 370 -10 -60 20 N ATOM 106 C2 A B 4 -10.028 3.838 -2.105 1.00 10.00 C ANISOU 106 C2 A B 4 370 200 550 -160 50 -10 C ATOM 107 N3 A B 4 -9.855 2.705 -1.532 1.00 10.00 N ANISOU 107 N3 A B 4 280 330 410 -140 -70 -100 N ATOM 108 C4 A B 4 -10.376 1.672 -2.282 1.00 10.00 C ANISOU 108 C4 A B 4 330 220 460 130 100 180 C ATOM 109 1H18 A B 4 -11.226 3.958 -5.818 1.00 3.00 H ATOM 110 2H18 A B 4 -11.902 2.721 -5.818 1.00 3.00 H ATOM 111 H 8 A B 4 -11.724 -2.350 -0.750 1.00 2.80 H ATOM 112 H 6 A B 4 -9.226 -2.969 0.257 1.00 2.10 H ATOM 113 1H 5 A B 4 -8.769 -3.847 -1.835 1.00 1.40 H ATOM 114 2H 5 A B 4 -10.021 -4.515 -1.186 1.00 1.40 H ATOM 115 0H2 A B 4 -9.734 4.602 -1.667 1.00 2.00 H ATOM 116 0H1 A B 4 -11.931 -0.371 0.246 1.00 3.60 H ATOM 117 1H1 A B 4 -9.611 -0.247 1.343 1.00 3.00 H ATOM 118 2H1 A B 4 -9.358 0.396 -0.257 1.00 3.40 H ATOM 119 4H1 A B 4 -11.287 -1.225 -2.976 1.00 1.30 H ATOM 120 9H1 A B 4 -10.446 4.948 -3.580 1.00 3.00 H TER 121 A B 4 HETATM 122 O HOH 5 -13.226 -4.568 -1.058 1.00 10.00 O ANISOU 122 O HOH 5 340 720 830 10 -40 -30 O HETATM 123 H3 HOH 5 -12.955 -4.948 -2.238 1.00 3.00 H MASTER 210 0 0 0 0 0 0 6 121 2 0 2 END