HEADER RIBONUCLEIC ACID 18-AUG-88 URB003 TITLE CONFORMATIONAL FLEXIBILITY IN SINGLE-STRANDED TITLE 2 OLIGONUCLEOTIDES: CRYSTAL STRUCTURE OF A HYDRATED CALCIUM TITLE 3 SALT OF ADENYLYL-(3'-5')-ADENOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*AP*A)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS U-RNA, SINGLE STRAND, OPEN EXPDTA X-RAY DIFFRACTION AUTHOR H.EINSPAHR,W.J.COOK,C.E.BUGG REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH H.EINSPAHR,W.J.COOK,C.E.BUGG JRNL TITL CONFORMATIONAL FLEXIBILITY IN SINGLE-STRANDED JRNL TITL 2 OLIGONUCLEOTIDES: CRYSTAL STRUCTURE OF A HYDRATED JRNL TITL 3 CALCIUM SALT OF ADENYLYL-(3'-5')-ADENOSINE JRNL REF BIOCHEMISTRY V. 20 5788 1981 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 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)) : 1.000 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 : 1499 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) : 0.066 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 : 65 REMARK 3 HETEROGEN ATOMS : 1 REMARK 3 SOLVENT ATOMS : 10 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: THE ANISOTROPIC U VALUES HAVE REMARK 3 BEEN MULTIPLIED BY 10^5. THE TEMPERATURE FACTOR GIVEN IN REMARK 3 THE *ATOM* RECORDS IS THE VALUE FOR U(EQUIVALENT). THIS REMARK 3 IS DERIVED FROM THE FORMULA U(EQUIVALENT)=(1/3)*(U(1,1) + REMARK 3 U(2,2) + U(3,3) ) THESE U(EQUIVALENT) VALUES HAVE BEEN REMARK 3 MULTIPLIED BY 8*PI**2 IN ORDER TO GET COMPARABLE B REMARK 3 VALUES. THE ISOTROPIC U VALUES OF THE HYDROGEN ATOMS HAVE REMARK 3 BEEN MULTIPLIED BY 8*PI*2 IN ORDER TO GET B VALUES. 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 N6 A A 1 AND N1 A A 2 REMARK 103 N1 A A 1 AND N6 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) : 295.0 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 : 1833 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.000 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: CABR2 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 1/2-X,1/2+Y,-Z REMARK 290 4555 1/2+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 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 15.30700 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 8.94700 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 15.30700 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 8.94700 REMARK 290 SMTRY3 4 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 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 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 CA CA 3 LIES ON A SPECIAL POSITION. 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 7 O HOH 9 1.66 SEQRES 1 A 2 A A HET CA 3 1 HETNAM CA CALCIUM ION FORMUL 2 CA CA1 2+ FORMUL 3 HOH *8(H2 O1) CRYST1 30.614 17.894 5.373 90.00 90.00 90.00 P 21 21 2 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 0.032665 0.000000 0.000000 0.00000 SCALE2 0.000000 0.055885 0.000000 0.00000 SCALE3 0.000000 0.000000 0.186116 0.00000 ATOM 1 O5* A A 1 24.834 13.712 5.190 1.00 10.00 O ANISOU 1 O5* A A 1 5700 4100 3800 200 2000 400 O ATOM 2 C5* A A 1 24.837 13.641 3.777 1.00 10.00 C ANISOU 2 C5* A A 1 3800 4200 5300 -600 1000 -1600 C ATOM 3 C4* A A 1 25.201 14.970 3.159 1.00 10.00 C ANISOU 3 C4* A A 1 3600 5000 1600 -800 200 -1400 C ATOM 4 O4* A A 1 24.139 15.935 3.374 1.00 10.00 O ANISOU 4 O4* A A 1 3000 4800 3000 -500 -400 100 O ATOM 5 C3* A A 1 26.481 15.611 3.691 1.00 10.00 C ANISOU 5 C3* A A 1 3100 3600 3100 0 100 900 C ATOM 6 O3* A A 1 27.109 16.344 2.633 1.00 10.00 O ANISOU 6 O3* A A 1 2500 4900 2100 -500 600 200 O ATOM 7 C2* A A 1 25.951 16.579 4.755 1.00 10.00 C ANISOU 7 C2* A A 1 2200 4600 2800 200 -100 1100 C ATOM 8 O2* A A 1 26.711 17.744 5.013 1.00 10.00 O ANISOU 8 O2* A A 1 2500 5000 3900 -700 -500 -1700 O ATOM 9 C1* A A 1 24.601 17.023 4.110 1.00 10.00 C ANISOU 9 C1* A A 1 3600 4600 1500 1400 100 300 C ATOM 10 N9 A A 1 23.606 17.373 5.126 1.00 10.00 N ANISOU 10 N9 A A 1 3500 3500 5300 1700 -600 400 N ATOM 11 C8 A A 1 23.273 18.662 5.394 1.00 10.00 C ANISOU 11 C8 A A 1 3800 5300 6800 800 1200 2300 C ATOM 12 N7 A A 1 22.397 18.771 6.405 1.00 10.00 N ANISOU 12 N7 A A 1 4800 4200 5700 1900 2000 200 N ATOM 13 C5 A A 1 22.097 17.427 6.711 1.00 10.00 C ANISOU 13 C5 A A 1 3600 2500 5400 400 1200 1100 C ATOM 14 C6 A A 1 21.249 16.862 7.694 1.00 10.00 C ANISOU 14 C6 A A 1 2700 6500 3700 1300 -800 -1300 C ATOM 15 N6 A A 1 20.536 17.626 8.538 1.00 10.00 N ANISOU 15 N6 A A 1 5100 4700 5300 -100 3000 -200 N ATOM 16 N1 A A 1 21.124 15.552 7.732 1.00 10.00 N ANISOU 16 N1 A A 1 3500 3400 4400 700 -400 -1300 N ATOM 17 C2 A A 1 21.886 14.823 6.937 1.00 10.00 C ANISOU 17 C2 A A 1 4500 4700 2800 -400 300 1000 C ATOM 18 N3 A A 1 22.774 15.251 5.996 1.00 10.00 N ANISOU 18 N3 A A 1 4800 2400 3100 200 1100 0 N ATOM 19 C4 A A 1 22.829 16.559 5.943 1.00 10.00 C ANISOU 19 C4 A A 1 2700 4600 2900 300 300 700 C ATOM 20 1H15 A A 1 19.868 17.178 9.118 1.00 3.32 H ATOM 21 2H15 A A 1 20.573 18.520 8.511 1.00 3.32 H ATOM 22 H 9 A A 1 24.828 17.751 3.482 1.00 2.21 H ATOM 23 H 8 A A 1 27.461 17.518 5.577 1.00 2.05 H ATOM 24 H 7 A A 1 25.777 16.140 5.620 1.00 1.89 H ATOM 25 H 5 A A 1 27.002 14.941 4.159 1.00 1.66 H ATOM 26 H 3 A A 1 25.348 14.816 2.187 1.00 3.08 H ATOM 27 1H 2 A A 1 24.001 13.349 3.433 1.00 2.68 H ATOM 28 2H 2 A A 1 25.471 12.955 3.471 1.00 2.68 H ATOM 29 H 1 A A 1 24.032 14.315 5.642 1.00 3.55 H ATOM 30 1H1 A A 1 23.787 19.451 4.943 1.00 3.71 H ATOM 31 7H1 A A 1 21.767 13.868 7.125 1.00 3.16 H ATOM 32 P A A 2 28.704 16.334 2.462 1.00 10.00 P ANISOU 32 P A A 2 3100 3200 2300 -400 100 -100 P ATOM 33 O1P A A 2 29.414 16.713 3.707 1.00 10.00 O ANISOU 33 O1P A A 2 3700 4400 2900 -900 -700 -600 O ATOM 34 O2P A A 2 28.912 17.139 1.209 1.00 10.00 O ANISOU 34 O2P A A 2 3900 3600 2100 -200 600 1600 O ATOM 35 O5* A A 2 29.068 14.795 2.219 1.00 10.00 O ANISOU 35 O5* A A 2 3700 3000 2100 200 -300 -200 O ATOM 36 C5* A A 2 28.541 14.075 1.091 1.00 10.00 C ANISOU 36 C5* A A 2 5000 3200 2300 900 -1700 700 C ATOM 37 C4* A A 2 28.918 12.646 1.204 1.00 10.00 C ANISOU 37 C4* A A 2 3000 4300 2800 500 -1100 1500 C ATOM 38 O4* A A 2 30.314 12.465 0.919 1.00 10.00 O ANISOU 38 O4* A A 2 3700 4600 3300 -500 -200 1700 O ATOM 39 C3* A A 2 28.707 12.009 2.563 1.00 10.00 C ANISOU 39 C3* A A 2 3700 3000 4800 -300 -600 -1100 C ATOM 40 O3* A A 2 27.381 11.667 2.880 1.00 10.00 O ANISOU 40 O3* A A 2 4600 6000 5000 -900 100 1300 O ATOM 41 C2* A A 2 29.653 10.790 2.493 1.00 10.00 C ANISOU 41 C2* A A 2 2900 3300 3500 600 600 700 C ATOM 42 O2* A A 2 29.080 9.793 1.676 1.00 10.00 O ANISOU 42 O2* A A 2 4600 3600 4300 -900 -1600 500 O ATOM 43 C1* A A 2 30.834 11.440 1.746 1.00 10.00 C ANISOU 43 C1* A A 2 4800 1800 3900 0 200 -200 C ATOM 44 N9 A A 2 31.774 12.039 2.697 1.00 10.00 N ANISOU 44 N9 A A 2 3500 2700 5000 -1500 -400 100 N ATOM 45 C8 A A 2 31.927 13.363 3.041 1.00 10.00 C ANISOU 45 C8 A A 2 4100 4300 5100 1100 300 1700 C ATOM 46 N7 A A 2 32.766 13.599 4.008 1.00 10.00 N ANISOU 46 N7 A A 2 3700 3900 5800 300 -1200 200 N ATOM 47 C5 A A 2 33.201 12.309 4.384 1.00 10.00 C ANISOU 47 C5 A A 2 3400 2700 4000 -100 -900 800 C ATOM 48 C6 A A 2 34.027 11.826 5.384 1.00 10.00 C ANISOU 48 C6 A A 2 4200 4600 3500 -1000 300 -1900 C ATOM 49 N6 A A 2 34.695 12.622 6.222 1.00 10.00 N ANISOU 49 N6 A A 2 5400 4600 6400 700 -1800 -1100 N ATOM 50 N1 A A 2 34.193 10.520 5.523 1.00 10.00 N ANISOU 50 N1 A A 2 3400 4100 3900 -200 -1100 -1100 N ATOM 51 C2 A A 2 33.532 9.707 4.648 1.00 10.00 C ANISOU 51 C2 A A 2 4500 3600 6400 500 -200 1000 C ATOM 52 N3 A A 2 32.736 10.035 3.659 1.00 10.00 N ANISOU 52 N3 A A 2 4400 3300 3900 -600 -1100 1200 N ATOM 53 C4 A A 2 32.592 11.350 3.605 1.00 10.00 C ANISOU 53 C4 A A 2 3400 2700 3900 -200 300 900 C ATOM 54 1H18 A A 2 35.298 12.257 6.915 1.00 3.47 H ATOM 55 2H18 A A 2 34.655 13.564 6.179 1.00 3.47 H ATOM 56 H 9 A A 2 26.818 11.524 2.133 1.00 3.55 H ATOM 57 H 8 A A 2 28.991 12.669 3.278 1.00 2.53 H ATOM 58 H 6 A A 2 28.349 12.150 0.537 1.00 1.74 H ATOM 59 1H 5 A A 2 28.808 14.440 0.236 1.00 2.21 H ATOM 60 2H 5 A A 2 27.522 14.154 1.053 1.00 2.21 H ATOM 61 0H2 A A 2 33.645 8.768 4.841 1.00 3.47 H ATOM 62 0H1 A A 2 29.940 10.432 3.374 1.00 1.89 H ATOM 63 1H1 A A 2 28.869 9.126 2.348 1.00 3.40 H ATOM 64 2H1 A A 2 31.226 10.754 1.187 1.00 1.74 H ATOM 65 4H1 A A 2 31.471 14.047 2.601 1.00 4.11 H TER 66 A A 2 HETATM 67 CA CA 3 30.614 17.894 5.213 1.00 10.00 CA ANISOU 67 CA CA 3 2600 3300 2300 -400 0 0 CA HETATM 68 O HOH 4 29.328 19.846 5.663 1.00 10.00 O ANISOU 68 O HOH 4 5900 5500 5300 2700 1300 -300 O HETATM 69 O HOH 5 25.688 11.259 6.061 1.00 10.00 O ANISOU 69 O HOH 5 8600 5600 8300 -600 -5100 2000 O HETATM 70 O HOH 6 26.261 20.204 3.912 0.50 7.03 O HETATM 71 O HOH 7 26.613 20.129 6.523 0.50 4.90 O HETATM 72 O HOH 8 24.298 20.542 8.086 0.50 10.66 O HETATM 73 O HOH 9 27.299 19.789 8.000 0.50 5.76 O HETATM 74 H1 HOH 10 28.471 20.041 6.071 1.00 4.34 H HETATM 75 H2 HOH 10 29.083 20.399 4.836 1.00 4.34 H HETATM 76 H1 HOH 11 25.103 11.989 5.749 1.00 4.97 H HETATM 77 H2 HOH 11 25.410 10.557 5.480 1.00 4.97 H MASTER 229 0 1 0 0 0 0 6 76 1 0 1 END