HEADER RIBONUCLEIC ACID 18-AUG-88 ARB002 TITLE RNA DOUBLE-HELICAL FRAGMENTS AT ATOMIC RESOLUTION: I. THE TITLE 2 CRYSTAL AND MOLECULAR STRUCTURE OF SODIUM ADENYLYL-3',5'- TITLE 3 URIDINE HEXAHYDRATE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*AP*U)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS A-RNA, DOUBLE HELIX EXPDTA X-RAY DIFFRACTION AUTHOR N.C.SEEMAN,J.M.ROSENBERG,F.L.SUDDATH,J.J.P.KIM,A.RICH REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH N.C.SEEMAN,J.M.ROSENBERG,F.L.SUDDATH,J.J.P.KIM, JRNL AUTH 2 A.RICH JRNL TITL RNA DOUBLE-HELICAL FRAGMENTS AT ATOMIC RESOLUTION: JRNL TITL 2 I. THE CRYSTAL AND MOLECULAR STRUCTURE OF SODIUM JRNL TITL 3 ADENYLYL-3',5'-URIDINE HEXAHYDRATE JRNL REF J.MOL.BIOL. V. 104 109 1976 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.M.ROSENBERG,N.C.SEEMAN,J.J.P.KIM,F.L.SUDDATH, REMARK 1 AUTH 2 H.B.NICOLAS,A.RICH REMARK 1 TITL DOUBLE HELIX AT ATOMIC RESOLUTION REMARK 1 REF NATURE V. 243 150 1973 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 REMARK 2 REMARK 2 RESOLUTION. 0.8 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.80 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 : 4700 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) : 0.057 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 : 79 REMARK 3 HETEROGEN ATOMS : 2 REMARK 3 SOLVENT ATOMS : 14 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) : 281.0 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 : PICKER FACS-1 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4700 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.800 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: MPD, BROMOTERTIARY BUTYLAMINE 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 8.75050 REMARK 290 SMTRY3 2 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 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 17 O HOH 18 1.20 SEQRES 1 A 2 A U SEQRES 1 B 2 A U FTNOTE 1 THESE ATOMS AND TWO WATER MOLECULES ARE DISORDERED. HET NA 5 1 HET NA 6 1 HETNAM NA SODIUM ION FORMUL 3 NA 2(NA1 1+) FORMUL 5 HOH *14(H2 O1) CRYST1 18.025 17.501 9.677 90.00 99.45 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 0.055479 0.000000 0.009234 0.00000 SCALE2 0.000000 0.057140 0.000000 0.00000 SCALE3 0.000000 0.000000 0.104759 0.00000 ATOM 1 O5* A A 1 19.132 14.419 -1.039 1.00 10.00 O ANISOU 1 O5* A A 1 8800 9100 12400 -900 3700 -2600 O ATOM 2 C5* A A 1 19.703 15.390 -1.896 1.00 10.00 C ANISOU 2 C5* A A 1 6300 10600 7800 -1100 2200 -4000 C ATOM 3 C4* A A 1 19.020 16.729 -1.735 1.00 10.00 C ANISOU 3 C4* A A 1 3500 9100 5000 -1600 1000 2200 C ATOM 4 O4* A A 1 17.657 16.654 -2.188 1.00 10.00 O ANISOU 4 O4* A A 1 3900 11900 4400 -1600 500 -2200 O ATOM 5 C3* A A 1 18.937 17.273 -0.314 1.00 10.00 C ANISOU 5 C3* A A 1 3400 5500 4000 -600 400 0 C ATOM 6 O3* A A 1 20.138 17.956 0.063 1.00 10.00 O ANISOU 6 O3* A A 1 3400 5600 3400 -1400 -300 -400 O ATOM 7 C2* A A 1 17.718 18.229 -0.420 1.00 10.00 C ANISOU 7 C2* A A 1 5300 10800 7000 -1000 100 -800 C ATOM 8 O2* A A 1 18.030 19.428 -1.137 1.00 10.00 O ANISOU 8 O2* A A 1 6300 6500 8200 -100 1200 3900 O ATOM 9 C1* A A 1 16.808 17.375 -1.308 1.00 10.00 C ANISOU 9 C1* A A 1 3900 8100 4100 -1400 -300 -300 C ATOM 10 N9 A A 1 16.005 16.412 -0.522 1.00 10.00 N ANISOU 10 N9 A A 1 4300 5900 4900 -700 900 -700 N ATOM 11 C8 A A 1 16.132 15.040 -0.506 1.00 10.00 C ANISOU 11 C8 A A 1 5600 7300 8900 -1200 3800 -2100 C ATOM 12 N7 A A 1 15.237 14.447 0.258 1.00 10.00 N ANISOU 12 N7 A A 1 5500 5400 7800 -800 2700 -1600 N ATOM 13 C5 A A 1 14.504 15.492 0.717 1.00 10.00 C ANISOU 13 C5 A A 1 4300 5400 4700 -400 1000 -700 C ATOM 14 C6 A A 1 13.354 15.534 1.586 1.00 10.00 C ANISOU 14 C6 A A 1 3900 6300 4100 -100 300 -200 C ATOM 15 N6 A A 1 12.813 14.402 2.117 1.00 10.00 N ANISOU 15 N6 A A 1 5700 5700 6700 -600 200 100 N ATOM 16 N1 A A 1 12.856 16.717 1.880 1.00 10.00 N ANISOU 16 N1 A A 1 5500 4400 5400 -400 1600 -500 N ATOM 17 C2 A A 1 13.410 17.818 1.358 1.00 10.00 C ANISOU 17 C2 A A 1 5000 4900 6200 300 1200 -1000 C ATOM 18 N3 A A 1 14.462 17.928 0.536 1.00 10.00 N ANISOU 18 N3 A A 1 5100 5500 6000 500 1100 400 N ATOM 19 C4 A A 1 14.922 16.705 0.246 1.00 10.00 C ANISOU 19 C4 A A 1 3500 6300 4100 300 400 -200 C ATOM 20 P U A 2 20.692 17.939 1.577 1.00 10.00 P ANISOU 20 P U A 2 3700 4300 3400 -400 300 100 P ATOM 21 O1P U A 2 21.987 18.646 1.452 1.00 10.00 O ANISOU 21 O1P U A 2 3500 5800 5000 -1600 400 -100 O ATOM 22 O2P U A 2 20.657 16.538 2.140 1.00 10.00 O ANISOU 22 O2P U A 2 7300 3900 5200 100 300 1500 O ATOM 23 O5* U A 2 19.620 18.752 2.407 1.00 10.00 O ANISOU 23 O5* U A 2 6100 4000 4800 -100 2300 -200 O ATOM 24 C5* U A 2 19.519 20.201 2.254 1.00 10.00 C ANISOU 24 C5* U A 2 6000 4300 5600 0 2400 900 C ATOM 25 C4* U A 2 18.376 20.695 3.099 1.00 10.00 C ANISOU 25 C4* U A 2 5100 3600 4400 -100 1200 600 C ATOM 26 O4* U A 2 17.163 20.081 2.642 1.00 10.00 O ANISOU 26 O4* U A 2 5600 5500 4000 -1000 1200 900 O ATOM 27 C3* U A 2 18.418 20.389 4.604 1.00 10.00 C ANISOU 27 C3* U A 2 5700 3700 4300 -1300 800 200 C ATOM 28 O3* U A 2 19.353 21.153 5.339 1.00 10.00 O ANISOU 28 O3* U A 2 7600 4600 4500 -1300 0 1100 O ATOM 29 C2* U A 2 16.954 20.613 4.960 1.00 10.00 C ANISOU 29 C2* U A 2 7400 4900 5200 -100 3400 100 C ATOM 30 O2* U A 2 16.701 22.018 5.052 1.00 10.00 O ANISOU 30 O2* U A 2 10400 8000 10800 -400 4400 1400 O ATOM 31 C1* U A 2 16.239 20.046 3.710 1.00 10.00 C ANISOU 31 C1* U A 2 5000 3800 6400 100 2100 1000 C ATOM 32 N1 U A 2 15.802 18.656 3.922 1.00 10.00 N ANISOU 32 N1 U A 2 3600 3900 5500 400 1800 100 N ATOM 33 C2 U A 2 14.616 18.490 4.561 1.00 10.00 C ANISOU 33 C2 U A 2 4000 5300 4100 -700 -600 600 C ATOM 34 O2 U A 2 13.865 19.409 4.840 1.00 10.00 O ANISOU 34 O2 U A 2 5000 3900 9900 1200 2800 900 O ATOM 35 N3 U A 2 14.247 17.195 4.841 1.00 10.00 N ANISOU 35 N3 U A 2 3900 3200 4900 600 700 -300 N ATOM 36 C4 U A 2 15.029 16.103 4.561 1.00 10.00 C ANISOU 36 C4 U A 2 4400 5000 3500 -100 600 -100 C ATOM 37 O4 U A 2 14.610 14.951 4.925 1.00 10.00 O ANISOU 37 O4 U A 2 5400 4000 6300 -400 1800 -600 O ATOM 38 C5 U A 2 16.264 16.330 3.909 1.00 10.00 C ANISOU 38 C5 U A 2 4900 4400 5700 100 2300 -300 C ATOM 39 C6 U A 2 16.595 17.594 3.633 1.00 10.00 C ANISOU 39 C6 U A 2 6000 5900 6000 -300 1400 0 C TER 40 U A 2 ATOM 41 O5*A A B 3 5.603 14.655 9.588 0.73 10.00 O ANISOU 41 O5*A A B 3 8100 6400 10000 -1700 1000 1700 O ATOM 42 O5*B A B 3 5.357 15.070 11.554 0.27 10.00 O ANISOU 42 O5*B A B 3 6500 12600 10500 -1700 4000 3400 O ATOM 43 C5* A B 3 5.041 15.656 10.301 1.00 10.00 C ANISOU 43 C5* A B 3 12300 5600 5500 -600 2300 1500 C ATOM 44 C4* A B 3 5.786 16.950 10.063 1.00 10.00 C ANISOU 44 C4* A B 3 3700 6500 4400 900 1100 200 C ATOM 45 O4* A B 3 7.150 16.934 10.537 1.00 10.00 O ANISOU 45 O4* A B 3 4400 7700 3800 500 1100 700 O ATOM 46 C3* A B 3 5.918 17.329 8.599 1.00 10.00 C ANISOU 46 C3* A B 3 3600 3900 3600 100 600 -600 C ATOM 47 O3* A B 3 4.700 17.890 8.106 1.00 10.00 O ANISOU 47 O3* A B 3 4200 4600 3700 300 300 -500 O ATOM 48 C2* A B 3 7.088 18.308 8.605 1.00 10.00 C ANISOU 48 C2* A B 3 4200 4800 4600 0 800 -100 C ATOM 49 O2* A B 3 6.671 19.563 9.142 1.00 10.00 O ANISOU 49 O2* A B 3 6000 3400 7500 300 1200 -1500 O ATOM 50 C1* A B 3 7.996 17.589 9.629 1.00 10.00 C ANISOU 50 C1* A B 3 4800 5200 3700 100 500 -700 C ATOM 51 N9 A B 3 8.863 16.586 8.967 1.00 10.00 N ANISOU 51 N9 A B 3 3800 4100 4200 -100 500 0 N ATOM 52 C8 A B 3 8.830 15.243 9.118 1.00 10.00 C ANISOU 52 C8 A B 3 5000 4300 5200 -300 1700 700 C ATOM 53 N7 A B 3 9.757 14.624 8.401 1.00 10.00 N ANISOU 53 N7 A B 3 5000 3600 6000 -200 1800 200 N ATOM 54 C5 A B 3 10.433 15.644 7.795 1.00 10.00 C ANISOU 54 C5 A B 3 3700 3900 3700 -300 700 300 C ATOM 55 C6 A B 3 11.531 15.639 6.916 1.00 10.00 C ANISOU 55 C6 A B 3 3700 5000 4100 -400 1000 100 C ATOM 56 N6 A B 3 12.142 14.519 6.475 1.00 10.00 N ANISOU 56 N6 A B 3 5400 4100 6500 300 1900 -500 N ATOM 57 N1 A B 3 12.008 16.846 6.507 1.00 10.00 N ANISOU 57 N1 A B 3 4300 3800 4900 -400 1500 100 N ATOM 58 C2 A B 3 11.398 17.968 6.946 1.00 10.00 C ANISOU 58 C2 A B 3 5200 4400 5200 -300 1200 1100 C ATOM 59 N3 A B 3 10.326 18.087 7.744 1.00 10.00 N ANISOU 59 N3 A B 3 4800 4200 5400 -300 1500 900 N ATOM 60 C4 A B 3 9.912 16.852 8.136 1.00 10.00 C ANISOU 60 C4 A B 3 3300 5300 3000 -400 200 -600 C ATOM 61 P U B 4 4.137 17.501 6.635 1.00 10.00 P ANISOU 61 P U B 4 4300 3600 3400 0 900 -200 P ATOM 62 O1P U B 4 2.739 18.009 6.656 1.00 10.00 O ANISOU 62 O1P U B 4 4100 5500 4700 200 500 -900 O ATOM 63 O2P U B 4 4.430 16.071 6.314 1.00 10.00 O ANISOU 63 O2P U B 4 7100 3100 5500 500 500 -800 O ATOM 64 O5* U B 4 5.067 18.327 5.649 1.00 10.00 O ANISOU 64 O5* U B 4 6700 3600 4800 -600 2800 -200 O ATOM 65 C5* U B 4 5.009 19.769 5.688 1.00 10.00 C ANISOU 65 C5* U B 4 7000 4100 4000 800 2600 400 C ATOM 66 C4* U B 4 6.165 20.306 4.889 1.00 10.00 C ANISOU 66 C4* U B 4 4600 4100 3800 100 300 -700 C ATOM 67 O4* U B 4 7.416 19.825 5.467 1.00 10.00 O ANISOU 67 O4* U B 4 4700 5500 3100 700 500 -300 O ATOM 68 C3* U B 4 6.225 19.876 3.425 1.00 10.00 C ANISOU 68 C3* U B 4 4500 3200 2700 -100 700 0 C ATOM 69 O3* U B 4 5.312 20.583 2.618 1.00 10.00 O ANISOU 69 O3* U B 4 4500 4100 4100 100 100 0 O ATOM 70 C2* U B 4 7.696 20.184 3.121 1.00 10.00 C ANISOU 70 C2* U B 4 4400 4600 4100 -300 1700 -500 C ATOM 71 O2* U B 4 7.927 21.591 2.980 1.00 10.00 O ANISOU 71 O2* U B 4 4800 3600 6700 -800 1400 1100 O ATOM 72 C1* U B 4 8.398 19.757 4.439 1.00 10.00 C ANISOU 72 C1* U B 4 4300 3900 4400 100 700 300 C ATOM 73 N1 U B 4 8.882 18.360 4.347 1.00 10.00 N ANISOU 73 N1 U B 4 3700 4100 5000 0 1600 100 N ATOM 74 C2 U B 4 10.124 18.226 3.738 1.00 10.00 C ANISOU 74 C2 U B 4 4300 5100 4400 1100 100 0 C ATOM 75 O2 U B 4 10.821 19.165 3.419 1.00 10.00 O ANISOU 75 O2 U B 4 5600 4300 8900 -1400 2100 -200 O ATOM 76 N3 U B 4 10.534 16.936 3.506 1.00 10.00 N ANISOU 76 N3 U B 4 4200 3900 5500 300 600 400 N ATOM 77 C4 U B 4 9.770 15.791 3.779 1.00 10.00 C ANISOU 77 C4 U B 4 6600 4300 5100 900 1600 900 C ATOM 78 O4 U B 4 10.218 14.685 3.433 1.00 10.00 O ANISOU 78 O4 U B 4 8700 5100 8600 1900 4200 1900 O ATOM 79 C5 U B 4 8.518 16.003 4.410 1.00 10.00 C ANISOU 79 C5 U B 4 7600 4700 7200 500 4000 1100 C ATOM 80 C6 U B 4 8.134 17.270 4.662 1.00 10.00 C ANISOU 80 C6 U B 4 4900 5800 4800 600 1500 1500 C TER 81 U B 4 HETATM 82 NA NA 5 12.223 20.940 4.058 1.00 10.00 NA ANISOU 82 NA NA 5 5400 4800 13600 -100 1800 300 NA HETATM 83 NA NA 6 2.516 19.146 8.678 1.00 10.00 NA ANISOU 83 NA NA 6 5600 5800 4300 -200 1700 -400 NA HETATM 84 O HOH 7 15.548 11.950 1.476 1.00 10.00 O ANISOU 84 O HOH 7 5800 5600 6100 600 600 -1100 O HETATM 85 O HOH 8 12.269 12.013 0.402 1.00 10.00 O ANISOU 85 O HOH 8 6000 4900 5400 300 1500 400 O HETATM 86 O HOH 9 2.663 13.922 5.831 1.00 10.00 O ANISOU 86 O HOH 9 7700 5800 16000 1300 3900 100 O HETATM 87 O HOH 10 5.845 13.667 6.338 1.00 10.00 O ANISOU 87 O HOH 10 6400 6800 21700 1300 -2400 -4800 O HETATM 88 O HOH 11 4.884 15.567 3.545 1.00 10.00 O ANISOU 88 O HOH 11 8900 9000 5800 2200 2000 300 O HETATM 89 O HOH 12 1.415 16.369 4.708 1.00 10.00 O ANISOU 89 O HOH 12 9600 17300 10000 -2400 400 3800 O HETATM 90 O HOH 13 8.679 12.961 1.649 1.00 10.00 O ANISOU 90 O HOH 13 20600 8600 14000 4500 -800 200 O HETATM 91 O HOH 14 4.725 12.797 3.243 1.00 10.00 O ANISOU 91 O HOH 14 32400 8400 10300 -3800 4500 0 O HETATM 92 O HOH 15 3.606 12.595 8.303 1.00 10.00 O ANISOU 92 O HOH 15 52800 24200 18600 -8500 3800 -700 O HETATM 93 O HOH 16 6.396 12.021 1.347 1.00 10.00 O ANISOU 93 O HOH 16 33700 10600 51200 -2300 8900 10700 O HETATM 94 O HOH 17 0.741 14.274 2.274 0.37 10.00 O ANISOU 94 O HOH 17 13600 12500 5700 -3000 3800 800 O HETATM 95 O HOH 18 1.730 13.656 2.546 0.63 10.00 O ANISOU 95 O HOH 18 25300 35700 21900 -11100 6600 4600 O HETATM 96 O HOH 19 1.126 12.259 9.339 0.46 10.00 O ANISOU 96 O HOH 19 11600 7100 34900 -2800 -9900 -7000 O HETATM 97 O HOH 20 2.814 11.941 0.920 0.54 10.00 O ANISOU 97 O HOH 20 22900 12200 67100 -5200 -2800 1300 O MASTER 211 1 2 0 0 0 0 6 95 2 0 2 END