HEADER RIBONUCLEIC ACID 18-AUG-88 URB016 TITLE CRYSTAL AND MOLECULAR STRUCTURE OF NATURALLY OCCURRING TITLE 2 DINUCLEOSIDE MONOPHOSPHATE URIDYLYL-(3',5')-ADENOSINE TITLE 3 HEMIHYDRATE CONFORMATIONAL RIGIDITY OF THE NUCLEOTIDE UNIT TITLE 4 AND MODELS FOR POLYNUCLOETIDE 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.RUBIN,T.BRENNAN,M.SUNDARALINGAM REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH J.RUBIN,T.BRENNAN,M.SUNDARALINGAM JRNL TITL CRYSTAL AND MOLECULAR STRUCTURE OF NATURALLY JRNL TITL 2 OCCURRING DINUCLEOSIDE MONOPHOSPHATE JRNL TITL 3 URIDYLYL-(3',5')-ADENOSINE HEMIHYDRATE JRNL TITL 4 CONFORMATIONAL RIGIDITY OF THE NUCLEOTIDE UNIT AND JRNL TITL 5 MODELS FOR POLYNUCLOETIDE CHAIN FOLDING JRNL REF BIOCHEMISTRY V. 11 3112 1972 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.L.SUSSMAN,N.C.SEEMAN,S.-H.KIM,H.M.BERMAN REMARK 1 TITL CRYSTAL STRUCTURE OF A NATURALLY OCCURRING REMARK 1 TITL 2 DINUCLEOSIDE PHOSPHATE: URIDYLYL 3', 5'-ADENOSINE REMARK 1 TITL 3 PHOSPHATE MODELS FOR RNA CHAIN FOLDING REMARK 1 REF J.MOL.BIOL. V. 66 403 1972 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 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 : 3179 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) : 0.040 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 : 125 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 3 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 : 3.20 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 : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 3187 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.860 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.500 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 6.17500 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 16.961 12.350 11.245 90.00 95.88 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 0.058959 0.000000 0.006072 0.00000 SCALE2 0.000000 0.080972 0.000000 0.00000 SCALE3 0.000000 0.000000 0.089399 0.00000 ATOM 1 O5* U A 1 7.773 1.796 6.247 1.00 10.00 O ANISOU 1 O5* U A 1 450 450 900 50 -110 140 O ATOM 2 C5* U A 1 8.500 3.022 6.313 1.00 10.00 C ANISOU 2 C5* U A 1 400 540 710 20 -80 50 C ATOM 3 C4* U A 1 7.976 3.985 5.261 1.00 10.00 C ANISOU 3 C4* U A 1 290 400 390 0 -20 -20 C ATOM 4 O4* U A 1 8.187 3.448 3.954 1.00 10.00 O ANISOU 4 O4* U A 1 290 520 500 20 0 -40 O ATOM 5 C3* U A 1 6.467 4.240 5.304 1.00 10.00 C ANISOU 5 C3* U A 1 280 310 420 -30 10 -60 C ATOM 6 O3* U A 1 6.190 5.199 6.328 1.00 10.00 O ANISOU 6 O3* U A 1 400 330 510 -70 80 -90 O ATOM 7 C2* U A 1 6.163 4.671 3.893 1.00 10.00 C ANISOU 7 C2* U A 1 280 260 440 -60 -20 -80 C ATOM 8 O2* U A 1 6.554 6.031 3.672 1.00 10.00 O ANISOU 8 O2* U A 1 450 320 670 -70 -40 30 O ATOM 9 C1* U A 1 7.127 3.751 3.110 1.00 10.00 C ANISOU 9 C1* U A 1 300 390 490 -50 20 -60 C ATOM 10 N1 U A 1 6.486 2.484 2.653 1.00 10.00 N ANISOU 10 N1 U A 1 380 260 450 0 20 -70 N ATOM 11 C2 U A 1 5.820 2.524 1.477 1.00 10.00 C ANISOU 11 C2 U A 1 370 330 590 -50 -60 -70 C ATOM 12 O2 U A 1 5.656 3.549 0.830 1.00 10.00 O ANISOU 12 O2 U A 1 620 310 820 -40 -210 30 O ATOM 13 N3 U A 1 5.309 1.321 1.022 1.00 10.00 N ANISOU 13 N3 U A 1 440 390 610 -50 -70 -110 N ATOM 14 C4 U A 1 5.485 0.095 1.635 1.00 10.00 C ANISOU 14 C4 U A 1 460 390 630 90 30 -50 C ATOM 15 O4 U A 1 5.036 -0.918 1.087 1.00 10.00 O ANISOU 15 O4 U A 1 530 350 870 -90 40 -170 O ATOM 16 C5 U A 1 6.168 0.149 2.871 1.00 10.00 C ANISOU 16 C5 U A 1 520 330 530 -30 0 70 C ATOM 17 C6 U A 1 6.650 1.304 3.332 1.00 10.00 C ANISOU 17 C6 U A 1 490 370 440 30 -90 80 C ATOM 18 1H5* U A 1 9.536 2.890 6.387 1.00 4.70 H ATOM 19 2H5* U A 1 8.030 3.260 7.338 1.00 7.30 H ATOM 20 H4* U A 1 8.583 4.841 5.593 1.00 4.50 H ATOM 21 H3* U A 1 5.923 3.421 5.403 1.00 4.60 H ATOM 22 H2* U A 1 5.287 4.434 3.501 1.00 4.60 H ATOM 23 2HO* U A 1 6.376 0.000 2.651 1.00 7.00 H ATOM 24 H1* U A 1 7.385 4.224 2.237 1.00 3.20 H ATOM 25 H3 U A 1 4.708 1.445 0.235 1.00 4.20 H ATOM 26 H5 U A 1 6.246 -0.580 3.255 1.00 6.10 H ATOM 27 H6 U A 1 7.181 1.297 4.217 1.00 4.30 H ATOM 28 H5T U A 1 7.585 1.568 7.047 1.00 7.00 H ATOM 29 P A A 2 4.938 4.944 7.307 1.00 10.00 P ANISOU 29 P A A 2 310 150 380 10 0 20 P ATOM 30 O1P A A 2 4.926 3.522 7.786 1.00 10.00 O ANISOU 30 O1P A A 2 450 180 600 60 40 110 O ATOM 31 O2P A A 2 3.712 5.472 6.662 1.00 10.00 O ANISOU 31 O2P A A 2 330 330 760 30 -110 90 O ATOM 32 O5* A A 2 5.296 5.930 8.490 1.00 10.00 O ANISOU 32 O5* A A 2 460 200 370 110 10 0 O ATOM 33 C5* A A 2 6.116 5.567 9.604 1.00 10.00 C ANISOU 33 C5* A A 2 440 210 500 60 -50 90 C ATOM 34 C4* A A 2 6.013 6.631 10.671 1.00 10.00 C ANISOU 34 C4* A A 2 320 260 470 -30 -160 70 C ATOM 35 O4* A A 2 6.649 7.836 10.143 1.00 10.00 O ANISOU 35 O4* A A 2 320 280 880 -20 -30 130 O ATOM 36 C3* A A 2 4.650 7.051 11.144 1.00 10.00 C ANISOU 36 C3* A A 2 380 370 310 20 20 -70 C ATOM 37 O3* A A 2 4.185 6.352 12.293 1.00 10.00 O ANISOU 37 O3* A A 2 570 340 520 -80 60 -10 O ATOM 38 C2* A A 2 4.803 8.524 11.478 1.00 10.00 C ANISOU 38 C2* A A 2 530 260 410 110 0 20 C ATOM 39 O2* A A 2 5.255 8.692 12.794 1.00 10.00 O ANISOU 39 O2* A A 2 1070 530 460 -150 -90 20 O ATOM 40 C1* A A 2 5.873 8.976 10.498 1.00 10.00 C ANISOU 40 C1* A A 2 480 270 480 10 -120 70 C ATOM 41 N9 A A 2 5.358 9.575 9.269 1.00 10.00 N ANISOU 41 N9 A A 2 360 210 400 10 -40 40 N ATOM 42 C8 A A 2 4.720 8.964 8.207 1.00 10.00 C ANISOU 42 C8 A A 2 420 160 540 -40 -90 40 C ATOM 43 N7 A A 2 4.421 9.757 7.242 1.00 10.00 N ANISOU 43 N7 A A 2 340 250 510 -30 -90 30 N ATOM 44 C5 A A 2 4.818 10.998 7.696 1.00 10.00 C ANISOU 44 C5 A A 2 280 250 430 50 -30 -10 C ATOM 45 C6 A A 2 4.686 12.283 7.101 1.00 10.00 C ANISOU 45 C6 A A 2 320 190 510 0 50 80 C ATOM 46 N6 A A 2 4.146 12.492 5.942 1.00 10.00 N ANISOU 46 N6 A A 2 440 280 590 20 -50 30 N ATOM 47 N1 A A 2 5.191 13.273 7.882 1.00 10.00 N ANISOU 47 N1 A A 2 320 220 470 -20 -50 90 N ATOM 48 C2 A A 2 5.769 13.072 9.067 1.00 10.00 C ANISOU 48 C2 A A 2 360 180 660 -50 -40 20 C ATOM 49 N3 A A 2 5.931 11.910 9.669 1.00 10.00 N ANISOU 49 N3 A A 2 350 210 570 -10 -70 -70 N ATOM 50 C4 A A 2 5.408 10.912 8.918 1.00 10.00 C ANISOU 50 C4 A A 2 350 260 430 40 30 80 C ATOM 51 1H5* A A 2 7.206 5.348 9.251 1.00 5.80 H ATOM 52 2H5* A A 2 5.903 5.014 9.877 1.00 5.80 H ATOM 53 H4* A A 2 6.514 6.323 11.521 1.00 4.80 H ATOM 54 H3* A A 2 3.950 7.002 10.392 1.00 5.40 H ATOM 55 H2* A A 2 3.979 9.053 11.432 1.00 4.80 H ATOM 56 2HO* A A 2 4.592 9.670 13.054 1.00 9.40 H ATOM 57 H1* A A 2 6.412 9.682 11.029 1.00 4.10 H ATOM 58 H8 A A 2 4.646 8.114 8.087 1.00 7.40 H ATOM 59 1H6 A A 2 4.105 11.745 5.593 1.00 7.70 H ATOM 60 2H6 A A 2 4.101 13.252 5.638 1.00 7.30 H ATOM 61 H2 A A 2 6.248 13.820 9.486 1.00 4.50 H ATOM 62 H3T A A 2 3.897 5.755 11.902 1.00 9.40 H ATOM 63 H1 A A 2 5.251 13.993 7.640 1.00 4.40 H TER 64 A A 2 ATOM 65 O5* U B 3 -0.848 12.520 5.203 1.00 10.00 O ANISOU 65 O5* U B 3 630 1010 1120 -340 -300 170 O ATOM 66 C5* U B 3 -1.376 13.828 5.211 1.00 10.00 C ANISOU 66 C5* U B 3 290 1420 830 -10 0 70 C ATOM 67 C4* U B 3 -0.513 14.769 6.066 1.00 10.00 C ANISOU 67 C4* U B 3 320 860 700 70 60 20 C ATOM 68 O4* U B 3 -0.614 14.379 7.446 1.00 10.00 O ANISOU 68 O4* U B 3 320 1030 610 10 110 60 O ATOM 69 C3* U B 3 0.981 14.748 5.777 1.00 10.00 C ANISOU 69 C3* U B 3 270 640 600 -20 20 90 C ATOM 70 O3* U B 3 1.258 15.678 4.711 1.00 10.00 O ANISOU 70 O3* U B 3 350 600 650 120 90 150 O ATOM 71 C2* U B 3 1.587 15.150 7.106 1.00 10.00 C ANISOU 71 C2* U B 3 340 460 680 -60 110 -40 C ATOM 72 O2* U B 3 1.477 16.550 7.331 1.00 10.00 O ANISOU 72 O2* U B 3 450 510 950 100 130 -50 O ATOM 73 C1* U B 3 0.625 14.463 8.091 1.00 10.00 C ANISOU 73 C1* U B 3 350 610 660 -40 30 -30 C ATOM 74 N1 U B 3 1.076 13.084 8.442 1.00 10.00 N ANISOU 74 N1 U B 3 380 640 590 -80 30 -10 N ATOM 75 C2 U B 3 2.041 12.966 9.401 1.00 10.00 C ANISOU 75 C2 U B 3 380 620 570 -60 80 -30 C ATOM 76 O2 U B 3 2.596 13.952 9.870 1.00 10.00 O ANISOU 76 O2 U B 3 420 610 820 -140 -50 50 O ATOM 77 N3 U B 3 2.365 11.698 9.806 1.00 10.00 N ANISOU 77 N3 U B 3 390 520 710 -10 170 -10 N ATOM 78 C4 U B 3 1.757 10.536 9.373 1.00 10.00 C ANISOU 78 C4 U B 3 540 600 720 -90 60 -100 C ATOM 79 O4 U B 3 2.091 9.465 9.896 1.00 10.00 O ANISOU 79 O4 U B 3 780 540 1360 0 60 -20 O ATOM 80 C5 U B 3 0.795 10.705 8.373 1.00 10.00 C ANISOU 80 C5 U B 3 760 630 1120 -320 10 -20 C ATOM 81 C6 U B 3 0.443 11.963 7.965 1.00 10.00 C ANISOU 81 C6 U B 3 520 940 780 -220 -50 -90 C ATOM 82 1H5* U B 3 -2.246 13.844 5.503 1.00 6.90 H ATOM 83 2H5* U B 3 -1.373 14.412 4.441 1.00 6.90 H ATOM 84 H4* U B 3 -0.939 15.610 5.984 1.00 5.00 H ATOM 85 H3* U B 3 1.288 13.684 5.447 1.00 4.00 H ATOM 86 H2* U B 3 2.582 14.524 7.204 1.00 2.30 H ATOM 87 2HO* U B 3 2.132 16.981 6.801 1.00 7.50 H ATOM 88 H1* U B 3 0.502 14.783 9.128 1.00 5.80 H ATOM 89 H5 U B 3 0.261 9.954 8.009 1.00 9.90 H ATOM 90 H6 U B 3 -0.302 12.103 7.215 1.00 4.60 H ATOM 91 H5T U B 3 -1.371 11.868 5.078 1.00 7.50 H ATOM 92 P A B 4 2.593 15.505 3.841 1.00 10.00 P ANISOU 92 P A B 4 270 210 430 20 -10 30 P ATOM 93 O1P A B 4 3.648 14.824 4.645 1.00 10.00 O ANISOU 93 O1P A B 4 290 390 780 0 10 100 O ATOM 94 O2P A B 4 2.858 16.786 3.179 1.00 10.00 O ANISOU 94 O2P A B 4 400 230 690 -30 0 50 O ATOM 95 O5* A B 4 2.148 14.419 2.745 1.00 10.00 O ANISOU 95 O5* A B 4 480 270 650 0 -160 -20 O ATOM 96 C5* A B 4 1.456 14.809 1.555 1.00 10.00 C ANISOU 96 C5* A B 4 580 310 670 30 -150 20 C ATOM 97 C4* A B 4 0.703 13.616 1.011 1.00 10.00 C ANISOU 97 C4* A B 4 380 340 630 70 -150 -40 C ATOM 98 O4* A B 4 1.667 12.593 0.664 1.00 10.00 O ANISOU 98 O4* A B 4 410 270 650 30 90 90 O ATOM 99 C3* A B 4 -0.267 12.938 1.952 1.00 10.00 C ANISOU 99 C3* A B 4 290 670 650 120 -30 -20 C ATOM 100 O3* A B 4 -1.534 13.522 2.051 1.00 10.00 O ANISOU 100 O3* A B 4 460 1330 1400 410 -20 -230 O ATOM 101 C2* A B 4 -0.298 11.499 1.425 1.00 10.00 C ANISOU 101 C2* A B 4 330 590 520 -20 -90 30 C ATOM 102 O2* A B 4 -1.095 11.383 0.270 1.00 10.00 O ANISOU 102 O2* A B 4 380 830 700 -10 -180 -10 O ATOM 103 C1* A B 4 1.141 11.314 0.989 1.00 10.00 C ANISOU 103 C1* A B 4 380 260 370 -40 -80 80 C ATOM 104 N9 A B 4 1.970 10.738 2.049 1.00 10.00 N ANISOU 104 N9 A B 4 340 260 540 10 -100 0 N ATOM 105 C8 A B 4 2.579 11.376 3.086 1.00 10.00 C ANISOU 105 C8 A B 4 340 260 580 -40 -140 -10 C ATOM 106 N7 A B 4 3.154 10.567 3.956 1.00 10.00 N ANISOU 106 N7 A B 4 340 330 630 30 -180 60 N ATOM 107 C5 A B 4 2.878 9.306 3.443 1.00 10.00 C ANISOU 107 C5 A B 4 280 290 510 10 -30 -20 C ATOM 108 C6 A B 4 3.176 8.030 3.956 1.00 10.00 C ANISOU 108 C6 A B 4 240 310 640 -10 40 30 C ATOM 109 N6 A B 4 3.758 7.795 5.095 1.00 10.00 N ANISOU 109 N6 A B 4 390 280 640 20 -70 80 N ATOM 110 N1 A B 4 2.711 7.022 3.170 1.00 10.00 N ANISOU 110 N1 A B 4 370 210 610 20 -90 0 N ATOM 111 C2 A B 4 2.061 7.227 1.991 1.00 10.00 C ANISOU 111 C2 A B 4 460 370 650 -60 0 -80 C ATOM 112 N3 A B 4 1.728 8.378 1.501 1.00 10.00 N ANISOU 112 N3 A B 4 420 380 590 -10 -70 40 N ATOM 113 C4 A B 4 2.175 9.397 2.266 1.00 10.00 C ANISOU 113 C4 A B 4 280 280 520 10 -50 -10 C ATOM 114 1H5* A B 4 1.803 15.129 0.940 1.00 6.10 H ATOM 115 2H5* A B 4 0.678 15.524 1.812 1.00 6.00 H ATOM 116 H4* A B 4 0.267 14.091 0.045 1.00 5.90 H ATOM 117 H3* A B 4 0.160 12.844 2.897 1.00 4.80 H ATOM 118 H2* A B 4 -0.417 10.942 2.237 1.00 4.70 H ATOM 119 2HO* A B 4 -2.219 11.263 0.470 1.00 5.60 H ATOM 120 H1* A B 4 1.359 10.720 0.145 1.00 4.80 H ATOM 121 H8 A B 4 2.485 12.214 3.378 1.00 6.00 H ATOM 122 1H6 A B 4 3.746 8.423 5.626 1.00 7.00 H ATOM 123 2H6 A B 4 3.939 6.879 5.392 1.00 8.60 H ATOM 124 H2 A B 4 1.854 6.471 1.432 1.00 9.80 H ATOM 125 H3T A B 4 -1.633 14.030 1.197 1.00 5.60 H ATOM 126 H1 A B 4 2.983 6.274 3.311 1.00 4.50 H TER 127 A B 4 HETATM 128 O HOH 5 2.521 4.702 10.124 1.00 10.00 O ANISOU 128 O HOH 5 480 640 1170 -30 40 -80 O HETATM 129 1H HOH 5 2.038 4.681 10.347 1.00 6.00 H HETATM 130 2H HOH 5 3.175 3.915 10.347 1.00 6.00 H MASTER 209 0 0 0 0 0 0 6 128 2 0 2 END