HEADER RIBONUCLEIC ACID 18-AUG-88 ARB003 TITLE THE CRYSTAL AND MOLECULAR STRUCTURE OF A CALCIUM SALT OF TITLE 2 GUANYLYL-3',5'-CYTIDINE (GPC) COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*GP*C)-3'); COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS A-RNA, DOUBLE HELIX EXPDTA X-RAY DIFFRACTION AUTHOR B.HINGERTY,E.SUBRAMANIAN,S.D.STELLMAN,T.SATO,S.B.BROYDE, AUTHOR 2 R.LANGRIDGE REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH B.HINGERTY,E.SUBRAMANIAN,S.D.STELLMAN,T.SATO, JRNL AUTH 2 S.B.BROYDE,R.LANGRIDGE JRNL TITL THE CRYSTAL AND MOLECULAR STRUCTURE OF A CALCIUM JRNL TITL 2 SALT OF GUANYLYL-3',5'-CYTIDINE (GPC) JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 32 2998 1976 JRNL REFN ASTM ACBCAR DK ISSN 0567-7408 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.1 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10 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 : 2918 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) : 0.082 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 : 221 REMARK 3 HETEROGEN ATOMS : 2 REMARK 3 SOLVENT ATOMS : 40 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 Y290 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2918 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.100 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: BIS-TRIS-PROPANE, CACL2 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 17.10350 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 4 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 350 BIOMOLECULE: 2 REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D 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 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 47 O HOH 48 1.46 REMARK 500 O HOH 49 O HOH 50 1.60 REMARK 500 O HOH 45 O HOH 46 2.00 REMARK 500 O HOH 43 O HOH 44 2.14 REMARK 500 O HOH 44 O HOH 49 2.18 REMARK 525 REMARK 525 SOLVENT REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 0 HOH 20 DISTANCE = 7.00 ANGSTROMS REMARK 525 0 HOH 36 DISTANCE = 12.74 ANGSTROMS REMARK 525 0 HOH 42 DISTANCE = 9.82 ANGSTROMS SEQRES 1 A 2 G C SEQRES 1 B 2 G C SEQRES 1 C 2 G C SEQRES 1 D 2 G C HET CA 9 1 HET CA 10 1 HETNAM CA CALCIUM ION FORMUL 5 CA 2(CA1 2+) FORMUL 7 HOH *40(H2 O1) CRYST1 21.224 34.207 9.327 90.00 90.53 90.00 P 1 21 1 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 0.047116 0.000000 0.000433 0.00000 SCALE2 0.000000 0.029234 0.000000 0.00000 SCALE3 0.000000 0.000000 0.107220 0.00000 ATOM 1 O5* G A 1 4.329 -3.626 10.261 1.00 10.00 O ANISOU 1 O5* G A 1 640 140 1200 -70 -200 100 O ATOM 2 C5* G A 1 3.808 -2.702 11.247 1.00 10.00 C ANISOU 2 C5* G A 1 750 80 900 -250 -700 100 C ATOM 3 C4* G A 1 4.398 -1.406 11.035 1.00 10.00 C ANISOU 3 C4* G A 1 60 100 1300 80 -400 -500 C ATOM 4 O4* G A 1 5.884 -1.372 11.243 1.00 10.00 O ANISOU 4 O4* G A 1 430 140 500 70 100 200 O ATOM 5 C3* G A 1 4.362 -0.674 9.628 1.00 10.00 C ANISOU 5 C3* G A 1 400 40 400 110 300 200 C ATOM 6 O3* G A 1 3.056 -0.168 9.483 1.00 10.00 O ANISOU 6 O3* G A 1 180 80 900 60 200 100 O ATOM 7 C2* G A 1 5.396 0.216 9.647 1.00 10.00 C ANISOU 7 C2* G A 1 170 70 1400 -110 -100 900 C ATOM 8 O2* G A 1 5.189 1.488 10.209 1.00 10.00 O ANISOU 8 O2* G A 1 350 80 1100 20 -100 -300 O ATOM 9 C1* G A 1 6.589 -0.469 10.312 1.00 10.00 C ANISOU 9 C1* G A 1 250 140 100 -150 1100 -400 C ATOM 10 N9 G A 1 7.367 -1.467 9.477 1.00 10.00 N ANISOU 10 N9 G A 1 210 110 1400 40 300 400 N ATOM 11 C8 G A 1 7.273 -2.754 9.482 1.00 10.00 C ANISOU 11 C8 G A 1 160 140 800 -140 -100 -500 C ATOM 12 N7 G A 1 8.121 -3.469 8.658 1.00 10.00 N ANISOU 12 N7 G A 1 580 80 1100 -70 -400 400 N ATOM 13 C5 G A 1 8.850 -2.333 8.102 1.00 10.00 C ANISOU 13 C5 G A 1 390 180 800 150 -700 -400 C ATOM 14 C6 G A 1 9.900 -2.097 7.047 1.00 10.00 C ANISOU 14 C6 G A 1 10 230 500 30 700 -100 C ATOM 15 O6 G A 1 10.433 -3.133 6.489 1.00 10.00 O ANISOU 15 O6 G A 1 200 130 1500 190 500 0 O ATOM 16 N1 G A 1 10.183 -0.886 6.770 1.00 10.00 N ANISOU 16 N1 G A 1 270 30 1800 -140 300 500 N ATOM 17 C2 G A 1 9.679 0.260 7.302 1.00 10.00 C ANISOU 17 C2 G A 1 90 70 1700 10 -600 -300 C ATOM 18 N2 G A 1 10.014 1.444 6.891 1.00 10.00 N ANISOU 18 N2 G A 1 490 10 1600 -170 -100 100 N ATOM 19 N3 G A 1 8.664 0.181 8.284 1.00 10.00 N ANISOU 19 N3 G A 1 130 80 1400 30 700 300 N ATOM 20 C4 G A 1 8.351 -1.043 8.593 1.00 10.00 C ANISOU 20 C4 G A 1 210 90 300 -110 400 -600 C ATOM 21 1H22 G A 1 9.951 2.737 7.265 1.00 3.00 H ATOM 22 2H22 G A 1 10.802 1.300 7.051 1.00 8.00 H ATOM 23 H 9 G A 1 4.033 -1.334 9.187 1.00 7.00 H ATOM 24 H 7 G A 1 4.222 -0.547 11.658 1.00 4.00 H ATOM 25 H 6 G A 1 3.689 -2.873 12.022 1.00 7.00 H ATOM 26 0H2 G A 1 10.871 -1.163 6.454 1.00 12.00 H ATOM 27 1H1 G A 1 5.650 0.342 8.748 1.00 1.00 H ATOM 28 3H1 G A 1 6.585 0.650 10.903 1.00 9.00 H ATOM 29 5H1 G A 1 6.422 -3.523 10.185 1.00 11.00 H ATOM 30 P C A 2 2.255 -0.253 8.151 1.00 10.00 P ANISOU 30 P C A 2 230 100 700 90 300 0 P ATOM 31 O1P C A 2 0.992 0.284 8.485 1.00 10.00 O ANISOU 31 O1P C A 2 230 120 1100 30 500 -300 O ATOM 32 O2P C A 2 2.321 -1.546 7.534 1.00 10.00 O ANISOU 32 O2P C A 2 270 130 1300 -30 -300 -100 O ATOM 33 O5* C A 2 3.062 0.677 7.191 1.00 10.00 O ANISOU 33 O5* C A 2 290 100 1000 110 100 -300 O ATOM 34 C5* C A 2 3.064 2.172 7.437 1.00 10.00 C ANISOU 34 C5* C A 2 470 130 300 500 1000 600 C ATOM 35 C4* C A 2 3.900 2.706 6.319 1.00 10.00 C ANISOU 35 C4* C A 2 280 10 900 160 -400 0 C ATOM 36 O4* C A 2 5.331 2.353 6.566 1.00 10.00 O ANISOU 36 O4* C A 2 110 130 500 -130 0 -300 O ATOM 37 C3* C A 2 3.701 2.271 4.857 1.00 10.00 C ANISOU 37 C3* C A 2 250 110 100 30 -200 0 C ATOM 38 O3* C A 2 2.588 2.959 4.298 1.00 10.00 O ANISOU 38 O3* C A 2 260 130 1200 -40 700 100 O ATOM 39 C2* C A 2 5.017 2.702 4.219 1.00 10.00 C ANISOU 39 C2* C A 2 240 90 400 160 0 -200 C ATOM 40 O2* C A 2 5.063 4.125 4.006 1.00 10.00 O ANISOU 40 O2* C A 2 590 80 2000 -10 1700 -300 O ATOM 41 C1* C A 2 6.064 2.405 5.326 1.00 10.00 C ANISOU 41 C1* C A 2 380 90 600 130 400 -500 C ATOM 42 N1 C A 2 6.640 1.101 5.134 1.00 10.00 N ANISOU 42 N1 C A 2 120 70 1600 10 100 200 N ATOM 43 C2 C A 2 7.746 0.968 4.272 1.00 10.00 C ANISOU 43 C2 C A 2 80 60 500 -30 -300 -300 C ATOM 44 O2 C A 2 8.172 1.936 3.793 1.00 10.00 O ANISOU 44 O2 C A 2 320 70 800 40 400 100 O ATOM 45 N3 C A 2 8.255 -0.339 4.068 1.00 10.00 N ANISOU 45 N3 C A 2 240 20 900 10 100 100 N ATOM 46 C4 C A 2 7.656 -1.327 4.561 1.00 10.00 C ANISOU 46 C4 C A 2 120 10 1400 60 -100 0 C ATOM 47 N4 C A 2 8.152 -2.569 4.217 1.00 10.00 N ANISOU 47 N4 C A 2 230 40 1500 -130 400 200 N ATOM 48 C5 C A 2 6.455 -1.324 5.413 1.00 10.00 C ANISOU 48 C5 C A 2 60 170 800 40 300 -100 C ATOM 49 C6 C A 2 5.953 0.034 5.581 1.00 10.00 C ANISOU 49 C6 C A 2 330 160 800 50 -500 -700 C ATOM 50 1H18 C A 2 8.532 -4.036 4.645 1.00 9.00 H ATOM 51 2H18 C A 2 9.031 -2.771 3.479 1.00 7.00 H ATOM 52 H 8 C A 2 2.992 1.231 4.691 1.00 9.00 H ATOM 53 H 5 C A 2 2.288 2.976 7.377 1.00 4.00 H ATOM 54 0H2 C A 2 4.971 0.137 6.445 1.00 1.00 H ATOM 55 2H1 C A 2 7.551 2.942 5.148 1.00 12.00 H ATOM 56 9H1 C A 2 6.144 -1.745 5.755 1.00 17.00 H TER 57 C A 2 ATOM 58 O5* G B 3 16.426 -3.034 -1.669 1.00 10.00 O ANISOU 58 O5* G B 3 390 180 7100 140 1900 -1100 O ATOM 59 C5* G B 3 16.916 -1.919 -2.614 1.00 10.00 C ANISOU 59 C5* G B 3 720 160 2500 480 -900 -1000 C ATOM 60 C4* G B 3 16.144 -0.640 -2.202 1.00 10.00 C ANISOU 60 C4* G B 3 160 160 1300 140 -100 -900 C ATOM 61 O4* G B 3 14.716 -0.544 -2.409 1.00 10.00 O ANISOU 61 O4* G B 3 290 190 300 40 -200 -100 O ATOM 62 C3* G B 3 16.285 -0.195 -0.655 1.00 10.00 C ANISOU 62 C3* G B 3 210 110 800 -80 -200 100 C ATOM 63 O3* G B 3 17.533 0.328 -0.416 1.00 10.00 O ANISOU 63 O3* G B 3 210 110 900 -70 500 100 O ATOM 64 C2* G B 3 15.125 0.794 -0.547 1.00 10.00 C ANISOU 64 C2* G B 3 100 260 400 -90 -200 -500 C ATOM 65 O2* G B 3 15.471 2.093 -0.993 1.00 10.00 O ANISOU 65 O2* G B 3 360 70 800 -120 200 200 O ATOM 66 C1* G B 3 13.991 0.181 -1.410 1.00 10.00 C ANISOU 66 C1* G B 3 430 110 800 -100 1100 -600 C ATOM 67 N9 G B 3 13.205 -0.845 -0.611 1.00 10.00 N ANISOU 67 N9 G B 3 170 80 1500 -180 300 -200 N ATOM 68 C8 G B 3 13.214 -2.234 -0.722 1.00 10.00 C ANISOU 68 C8 G B 3 70 70 2100 -10 -400 -200 C ATOM 69 N7 G B 3 12.318 -2.812 0.083 1.00 10.00 N ANISOU 69 N7 G B 3 150 100 2500 -100 200 0 N ATOM 70 C5 G B 3 11.703 -1.608 0.711 1.00 10.00 C ANISOU 70 C5 G B 3 140 70 2000 -160 0 -600 C ATOM 71 C6 G B 3 10.726 -1.580 1.735 1.00 10.00 C ANISOU 71 C6 G B 3 180 160 1000 -20 -300 600 C ATOM 72 O6 G B 3 10.239 -2.627 2.218 1.00 10.00 O ANISOU 72 O6 G B 3 220 40 1900 90 700 0 O ATOM 73 N1 G B 3 10.343 -0.407 2.038 1.00 10.00 N ANISOU 73 N1 G B 3 60 120 600 140 400 -500 N ATOM 74 C2 G B 3 10.894 0.841 1.621 1.00 10.00 C ANISOU 74 C2 G B 3 290 230 100 150 -300 300 C ATOM 75 N2 G B 3 10.451 1.885 2.091 1.00 10.00 N ANISOU 75 N2 G B 3 280 50 2200 50 500 -200 N ATOM 76 N3 G B 3 11.904 0.865 0.699 1.00 10.00 N ANISOU 76 N3 G B 3 340 60 600 50 300 -400 N ATOM 77 C4 G B 3 12.254 -0.369 0.339 1.00 10.00 C ANISOU 77 C4 G B 3 230 190 300 -300 0 0 C ATOM 78 1H18 G B 3 10.916 3.147 1.530 1.00 14.00 H ATOM 79 2H18 G B 3 10.049 1.334 3.563 1.00 11.00 H ATOM 80 H 5 G B 3 16.198 -0.992 -0.448 1.00 12.00 H ATOM 81 H 2 G B 3 16.369 -2.052 -2.845 1.00 1.00 H ATOM 82 1H1 G B 3 13.718 -3.044 -0.802 1.00 9.00 H ATOM 83 6H1 G B 3 9.503 -0.103 2.845 1.00 8.00 H ATOM 84 P C B 4 18.307 0.062 0.976 1.00 10.00 P ANISOU 84 P C B 4 180 70 1000 30 300 0 P ATOM 85 O1P C B 4 19.642 0.660 0.789 1.00 10.00 O ANISOU 85 O1P C B 4 110 90 1500 80 -100 0 O ATOM 86 O2P C B 4 18.143 -1.324 1.356 1.00 10.00 O ANISOU 86 O2P C B 4 330 60 1600 -180 400 200 O ATOM 87 O5* C B 4 17.419 0.910 2.029 1.00 10.00 O ANISOU 87 O5* C B 4 270 90 1100 70 200 100 O ATOM 88 C5* C B 4 17.459 2.329 1.874 1.00 10.00 C ANISOU 88 C5* C B 4 230 70 900 170 200 -200 C ATOM 89 C4* C B 4 16.386 2.966 2.834 1.00 10.00 C ANISOU 89 C4* C B 4 350 80 700 -220 300 200 C ATOM 90 O4* C B 4 15.061 2.466 2.486 1.00 10.00 O ANISOU 90 O4* C B 4 350 110 400 -100 400 200 O ATOM 91 C3* C B 4 16.616 2.552 4.427 1.00 10.00 C ANISOU 91 C3* C B 4 290 160 700 -120 -500 300 C ATOM 92 O3* C B 4 17.523 3.291 4.841 1.00 10.00 O ANISOU 92 O3* C B 4 550 180 1100 -460 -100 500 O ATOM 93 C2* C B 4 15.109 2.897 4.856 1.00 10.00 C ANISOU 93 C2* C B 4 750 50 100 200 700 -100 C ATOM 94 O2* C B 4 14.810 4.218 4.863 1.00 10.00 O ANISOU 94 O2* C B 4 340 60 1200 -60 1200 -400 O ATOM 95 C1* C B 4 14.112 2.384 3.669 1.00 10.00 C ANISOU 95 C1* C B 4 820 100 100 10 900 200 C ATOM 96 N1 C B 4 13.852 1.026 3.799 1.00 10.00 N ANISOU 96 N1 C B 4 230 90 1100 -10 -100 -400 N ATOM 97 C2 C B 4 12.711 0.814 4.658 1.00 10.00 C ANISOU 97 C2 C B 4 300 40 900 -20 -200 800 C ATOM 98 O2 C B 4 12.156 1.751 5.147 1.00 10.00 O ANISOU 98 O2 C B 4 450 70 2200 50 500 -100 O ATOM 99 N3 C B 4 12.369 -0.472 4.858 1.00 10.00 N ANISOU 99 N3 C B 4 230 70 1400 0 0 -200 N ATOM 100 C4 C B 4 13.091 -1.498 4.375 1.00 10.00 C ANISOU 100 C4 C B 4 550 80 100 -140 200 300 C ATOM 101 N4 C B 4 12.577 -2.771 4.677 1.00 10.00 N ANISOU 101 N4 C B 4 610 110 1300 10 500 0 N ATOM 102 C5 C B 4 14.182 -1.409 3.442 1.00 10.00 C ANISOU 102 C5 C B 4 150 210 200 -150 600 -100 C ATOM 103 C6 C B 4 14.571 -0.082 3.350 1.00 10.00 C ANISOU 103 C6 C B 4 180 60 700 -40 -400 -100 C ATOM 104 1H18 C B 4 12.867 -3.831 4.010 1.00 6.00 H ATOM 105 2H18 C B 4 12.009 -3.010 5.074 1.00 9.00 H ATOM 106 H 8 C B 4 17.424 1.608 4.747 1.00 4.00 H ATOM 107 1H 5 C B 4 18.359 2.737 2.266 1.00 1.00 H ATOM 108 2H 5 C B 4 17.141 2.463 0.886 1.00 4.00 H ATOM 109 0H2 C B 4 15.487 0.068 3.031 1.00 3.00 H ATOM 110 0H1 C B 4 15.273 2.531 5.531 1.00 7.00 H ATOM 111 2H1 C B 4 12.937 3.079 3.320 1.00 13.00 H ATOM 112 9H1 C B 4 15.128 -2.360 2.770 1.00 6.00 H TER 113 C B 4 ATOM 114 O5* G C 5 14.957 5.138 10.330 1.00 10.00 O ANISOU 114 O5* G C 5 400 120 2300 40 -300 500 O ATOM 115 C5* G C 5 14.516 6.202 11.229 1.00 10.00 C ANISOU 115 C5* G C 5 530 110 2900 -20 2800 -300 C ATOM 116 C4* G C 5 15.190 7.409 11.067 1.00 10.00 C ANISOU 116 C4* G C 5 130 160 1800 160 0 100 C ATOM 117 O4* G C 5 16.704 7.320 11.263 1.00 10.00 O ANISOU 117 O4* G C 5 400 160 1200 10 500 400 O ATOM 118 C3* G C 5 15.250 8.069 9.642 1.00 10.00 C ANISOU 118 C3* G C 5 30 60 1000 -60 -100 -100 C ATOM 119 O3* G C 5 13.952 8.740 9.464 1.00 1.00 O ANISOU 119 O3* G C 5 240 120 1800 10 1000 200 O ATOM 120 C2* G C 5 16.471 8.976 9.577 1.00 10.00 C ANISOU 120 C2* G C 5 200 100 900 70 -300 200 C ATOM 121 O2* G C 5 16.176 10.159 10.284 1.00 10.00 O ANISOU 121 O2* G C 5 320 100 900 0 400 0 O ATOM 122 C1* G C 5 17.531 8.141 10.384 1.00 10.00 C ANISOU 122 C1* G C 5 300 120 1100 -30 100 600 C ATOM 123 N9 G C 5 18.236 7.201 9.442 1.00 10.00 N ANISOU 123 N9 G C 5 250 30 1700 20 200 300 N ATOM 124 C8 G C 5 18.124 5.812 9.372 1.00 10.00 C ANISOU 124 C8 G C 5 420 70 1400 -160 300 300 C ATOM 125 N7 G C 5 18.930 5.258 8.511 1.00 10.00 N ANISOU 125 N7 G C 5 130 90 2700 -210 100 -200 N ATOM 126 C5 G C 5 19.659 6.431 8.141 1.00 10.00 C ANISOU 126 C5 G C 5 90 90 1100 40 500 400 C ATOM 127 C6 G C 5 20.675 6.571 7.107 1.00 10.00 C ANISOU 127 C6 G C 5 190 130 1300 100 200 -300 C ATOM 128 O6 G C 5 21.169 5.572 6.488 1.00 10.00 O ANISOU 128 O6 G C 5 370 70 1600 -70 600 200 O ATOM 129 N1 G C 5 21.089 7.827 6.849 1.00 10.00 N ANISOU 129 N1 G C 5 240 60 1100 -90 -300 100 N ATOM 130 C2 G C 5 20.675 9.058 7.487 1.00 10.00 C ANISOU 130 C2 G C 5 10 210 1200 -60 500 -500 C ATOM 131 N2 G C 5 21.129 10.173 7.101 1.00 10.00 N ANISOU 131 N2 G C 5 170 110 1900 20 500 400 N ATOM 132 N3 G C 5 19.634 8.908 8.355 1.00 10.00 N ANISOU 132 N3 G C 5 170 160 1300 -170 -400 -300 N ATOM 133 C4 G C 5 19.209 7.498 8.585 1.00 10.00 C ANISOU 133 C4 G C 5 200 80 300 120 400 0 C ATOM 134 1H18 G C 5 20.350 11.323 7.377 1.00 11.00 H ATOM 135 2H18 G C 5 21.669 9.646 7.051 1.00 1.00 H ATOM 136 H 5 G C 5 15.177 7.355 9.065 1.00 1.00 H ATOM 137 H 3 G C 5 14.688 8.107 11.406 1.00 12.00 H ATOM 138 1H 2 G C 5 13.928 6.191 10.996 1.00 16.00 H ATOM 139 2H 2 G C 5 14.619 6.191 12.050 1.00 7.00 H ATOM 140 1H1 G C 5 17.632 5.610 9.746 1.00 2.00 H ATOM 141 6H1 G C 5 21.414 7.047 7.023 1.00 5.00 H ATOM 142 P C C 6 13.161 8.634 8.103 1.00 10.00 P ANISOU 142 P C C 6 230 110 600 0 0 0 P ATOM 143 O1P C C 6 11.894 9.308 8.334 1.00 10.00 O ANISOU 143 O1P C C 6 210 160 1800 50 700 -200 O ATOM 144 O2P C C 6 13.093 7.228 7.613 1.00 10.00 O ANISOU 144 O2P C C 6 320 90 900 -140 -100 0 O ATOM 145 O5* C C 6 14.023 9.486 7.123 1.00 10.00 O ANISOU 145 O5* C C 6 330 60 700 150 400 0 O ATOM 146 C5* C C 6 13.969 10.885 7.253 1.00 10.00 C ANISOU 146 C5* C C 6 180 100 500 -150 500 -100 C ATOM 147 C4* C C 6 15.118 11.360 6.434 1.00 10.00 C ANISOU 147 C4* C C 6 560 100 100 0 -500 0 C ATOM 148 O4* C C 6 16.489 10.854 6.656 1.00 10.00 O ANISOU 148 O4* C C 6 310 180 300 90 0 100 O ATOM 149 C3* C C 6 14.980 10.987 4.873 1.00 10.00 C ANISOU 149 C3* C C 6 120 90 1700 90 -100 100 C ATOM 150 O3* C C 6 13.986 11.836 4.270 1.00 10.00 O ANISOU 150 O3* C C 6 640 120 700 -90 1000 -200 O ATOM 151 C2* C C 6 16.428 11.384 4.364 1.00 10.00 C ANISOU 151 C2* C C 6 580 150 1100 320 300 -100 C ATOM 152 O2* C C 6 16.601 12.865 4.207 1.00 10.00 O ANISOU 152 O2* C C 6 820 80 2200 -90 1100 200 O ATOM 153 C1* C C 6 17.277 10.775 5.483 1.00 10.00 C ANISOU 153 C1* C C 6 220 110 300 140 700 100 C ATOM 154 N1 C C 6 17.665 9.496 5.230 1.00 10.00 N ANISOU 154 N1 C C 6 200 70 600 0 0 -100 N ATOM 155 C2 C C 6 18.762 9.280 4.384 1.00 10.00 C ANISOU 155 C2 C C 6 420 180 700 10 100 500 C ATOM 156 O2 C C 6 19.365 10.341 3.943 1.00 10.00 O ANISOU 156 O2 C C 6 300 110 2700 140 1400 -100 O ATOM 157 N3 C C 6 19.106 8.131 4.083 1.00 10.00 N ANISOU 157 N3 C C 6 210 70 600 30 300 200 N ATOM 158 C4 C C 6 18.494 6.992 4.471 1.00 10.00 C ANISOU 158 C4 C C 6 20 240 500 -130 100 -300 C ATOM 159 N4 C C 6 18.824 5.699 4.159 1.00 10.00 N ANISOU 159 N4 C C 6 120 140 2300 50 0 300 N ATOM 160 C5 C C 6 17.288 7.194 5.446 1.00 10.00 C ANISOU 160 C5 C C 6 440 140 100 90 -300 300 C ATOM 161 C6 C C 6 16.877 8.446 5.750 1.00 10.00 C ANISOU 161 C6 C C 6 180 80 700 -40 -400 0 C ATOM 162 H 8 C C 6 14.729 9.544 4.654 1.00 11.00 H ATOM 163 H 6 C C 6 14.944 12.554 6.706 1.00 6.00 H ATOM 164 0H2 C C 6 15.583 8.928 6.379 1.00 6.00 H ATOM 165 0H1 C C 6 16.014 10.912 3.395 1.00 14.00 H ATOM 166 2H1 C C 6 18.240 11.151 6.016 1.00 9.00 H ATOM 167 8H1 C C 6 18.254 5.234 4.430 1.00 7.00 H ATOM 168 9H1 C C 6 17.476 6.670 5.950 1.00 5.00 H TER 169 C C 6 ATOM 170 O5* G D 7 27.025 4.991 -1.399 1.00 10.00 O ANISOU 170 O5* G D 7 510 190 1900 -70 500 -700 O ATOM 171 C5* G D 7 27.653 5.928 -2.294 1.00 10.00 C ANISOU 171 C5* G D 7 810 120 2300 100 2400 -400 C ATOM 172 C4* G D 7 27.124 7.313 -2.099 1.00 10.00 C ANISOU 172 C4* G D 7 60 230 1300 180 -1200 -800 C ATOM 173 O4* G D 7 25.655 7.423 -2.299 1.00 10.00 O ANISOU 173 O4* G D 7 240 210 1000 -20 500 -300 O ATOM 174 C3* G D 7 27.197 7.847 -0.564 1.00 10.00 C ANISOU 174 C3* G D 7 20 10 1500 -60 300 -200 C ATOM 175 O3* G D 7 28.444 8.439 -0.369 1.00 10.00 O ANISOU 175 O3* G D 7 180 60 900 -10 0 200 O ATOM 176 C2* G D 7 26.082 8.928 -0.437 1.00 10.00 C ANISOU 176 C2* G D 7 260 110 300 -340 600 -100 C ATOM 177 O2* G D 7 26.459 10.101 -1.058 1.00 10.00 O ANISOU 177 O2* G D 7 170 170 1000 -240 -200 200 O ATOM 178 C1* G D 7 24.937 8.254 -1.281 1.00 10.00 C ANISOU 178 C1* G D 7 400 70 1300 -120 -200 -300 C ATOM 179 N9 G D 7 24.153 7.327 -0.506 1.00 10.00 N ANISOU 179 N9 G D 7 170 110 700 -140 500 300 N ATOM 180 C8 G D 7 24.182 5.928 -0.593 1.00 10.00 C ANISOU 180 C8 G D 7 510 70 3300 -390 0 200 C ATOM 181 N7 G D 7 23.179 5.408 0.206 1.00 10.00 N ANISOU 181 N7 G D 7 460 320 1600 -150 1400 -300 N ATOM 182 C5 G D 7 22.565 6.664 0.714 1.00 10.00 C ANISOU 182 C5 G D 7 160 140 300 -110 600 -600 C ATOM 183 C6 G D 7 21.541 6.629 1.713 1.00 10.00 C ANISOU 183 C6 G D 7 140 140 1600 200 -500 -400 C ATOM 184 O6 G D 7 20.813 5.651 2.219 1.00 10.00 O ANISOU 184 O6 G D 7 230 140 2300 -190 700 -300 O ATOM 185 N1 G D 7 21.334 7.871 2.169 1.00 10.00 N ANISOU 185 N1 G D 7 140 80 1200 -30 -100 100 N ATOM 186 C2 G D 7 21.899 9.116 1.789 1.00 10.00 C ANISOU 186 C2 G D 7 220 150 300 20 100 200 C ATOM 187 N2 G D 7 21.500 10.224 2.254 1.00 10.00 N ANISOU 187 N2 G D 7 540 30 2300 80 1500 300 N ATOM 188 N3 G D 7 22.935 9.065 0.832 1.00 10.00 N ANISOU 188 N3 G D 7 230 100 1600 30 -300 0 N ATOM 189 C4 G D 7 23.209 7.881 0.415 1.00 10.00 C ANISOU 189 C4 G D 7 200 170 1400 -130 -200 700 C ATOM 190 1H18 G D 7 22.500 11.425 2.043 1.00 11.00 H ATOM 191 2H18 G D 7 20.584 11.117 2.667 1.00 4.00 H ATOM 192 H 9 G D 7 24.403 9.167 -1.828 1.00 9.00 H ATOM 193 H 7 G D 7 25.843 9.304 0.886 1.00 1.00 H ATOM 194 H 5 G D 7 27.125 6.773 -0.056 1.00 11.00 H ATOM 195 H 2 G D 7 27.749 5.849 -3.339 1.00 1.00 H ATOM 196 1H1 G D 7 25.143 5.781 -1.474 1.00 8.00 H ATOM 197 6H1 G D 7 20.649 7.765 2.537 1.00 13.00 H ATOM 198 P C D 8 29.293 8.347 1.000 1.00 10.00 P ANISOU 198 P C D 8 250 120 800 -70 300 200 P ATOM 199 O1P C D 8 30.607 8.873 0.671 1.00 10.00 O ANISOU 199 O1P C D 8 220 100 700 -40 -100 -100 O ATOM 200 O2P C D 8 29.241 6.930 1.548 1.00 10.00 O ANISOU 200 O2P C D 8 240 110 900 -10 -200 200 O ATOM 201 O5* C D 8 28.427 9.287 1.917 1.00 10.00 O ANISOU 201 O5* C D 8 360 60 600 -70 0 -100 O ATOM 202 C5* C D 8 28.534 10.690 1.780 1.00 10.00 C ANISOU 202 C5* C D 8 150 120 1700 160 200 700 C ATOM 203 C4* C D 8 27.563 11.381 2.859 1.00 10.00 C ANISOU 203 C4* C D 8 260 50 900 190 -200 300 C ATOM 204 O4* C D 8 26.179 10.991 2.624 1.00 10.00 O ANISOU 204 O4* C D 8 310 140 600 -80 200 -300 O ATOM 205 C3* C D 8 27.895 10.762 4.338 1.00 10.00 C ANISOU 205 C3* C D 8 140 70 1600 -40 -300 100 C ATOM 206 O3* C D 8 28.902 11.480 4.913 1.00 10.00 O ANISOU 206 O3* C D 8 320 140 1100 -170 -400 200 O ATOM 207 C2* C D 8 26.502 11.240 4.875 1.00 10.00 C ANISOU 207 C2* C D 8 500 20 700 -170 -200 -300 C ATOM 208 O2* C D 8 26.421 12.725 5.131 1.00 10.00 O ANISOU 208 O2* C D 8 430 90 1400 70 300 -100 O ATOM 209 C1* C D 8 25.419 10.912 3.853 1.00 10.00 C ANISOU 209 C1* C D 8 220 80 100 -60 800 -300 C ATOM 210 N1 C D 8 24.925 9.520 3.972 1.00 10.00 N ANISOU 210 N1 C D 8 260 130 1300 30 300 400 N ATOM 211 C2 C D 8 23.761 9.489 4.805 1.00 10.00 C ANISOU 211 C2 C D 8 230 200 1100 -20 -200 100 C ATOM 212 O2 C D 8 23.405 10.450 5.404 1.00 10.00 O ANISOU 212 O2 C D 8 310 70 1600 50 500 200 O ATOM 213 N3 C D 8 23.292 8.230 4.986 1.00 10.00 N ANISOU 213 N3 C D 8 200 100 700 0 0 200 N ATOM 214 C4 C D 8 23.839 6.961 4.364 1.00 10.00 C ANISOU 214 C4 C D 8 80 140 1100 -130 -700 -300 C ATOM 215 N4 C D 8 23.394 5.798 4.532 1.00 10.00 N ANISOU 215 N4 C D 8 280 140 1000 -130 700 200 N ATOM 216 C5 C D 8 24.963 7.248 3.543 1.00 10.00 C ANISOU 216 C5 C D 8 130 140 800 90 -600 -500 C ATOM 217 C6 C D 8 25.618 8.425 3.400 1.00 10.00 C ANISOU 217 C6 C D 8 190 140 1100 -50 -500 300 C ATOM 218 1H18 C D 8 23.971 5.165 3.591 1.00 8.00 H ATOM 219 2H18 C D 8 23.023 5.747 5.167 1.00 5.00 H ATOM 220 H 8 C D 8 28.103 9.441 4.328 1.00 1.00 H ATOM 221 H 5 C D 8 28.071 11.733 0.858 1.00 9.00 H ATOM 222 0H2 C D 8 26.800 7.868 2.957 1.00 8.00 H ATOM 223 0H1 C D 8 26.244 11.117 5.727 1.00 11.00 H ATOM 224 9H1 C D 8 25.588 6.670 3.236 1.00 8.00 H TER 225 C D 8 HETATM 226 CA CA 9 0.347 1.457 10.471 1.00 10.00 CA ANISOU 226 CA CA 9 220 80 1100 -10 200 -100 CA HETATM 227 CA CA 10 9.858 10.149 8.103 1.00 10.00 CA ANISOU 227 CA CA 10 230 110 700 10 300 0 CA HETATM 228 O HOH 11 0.032 3.380 9.032 1.00 10.00 O ANISOU 228 O HOH 11 320 70 1100 40 100 200 O HETATM 229 O HOH 12 10.244 11.993 9.546 1.00 10.00 O ANISOU 229 O HOH 12 40 70 400 -10 100 0 O HETATM 230 O HOH 13 0.050 2.949 5.463 1.00 10.00 O ANISOU 230 O HOH 13 310 30 1400 -20 100 0 O HETATM 231 O HOH 14 -0.301 3.007 2.694 1.00 10.00 O ANISOU 231 O HOH 14 160 90 1700 120 600 -100 O HETATM 232 O HOH 15 10.669 11.712 6.548 1.00 10.00 O ANISOU 232 O HOH 15 480 80 700 -60 100 0 O HETATM 233 O HOH 16 10.201 11.329 13.066 1.00 10.00 O ANISOU 233 O HOH 16 210 160 1800 -20 400 300 O HETATM 234 O HOH 17 2.260 -1.491 4.619 1.00 10.00 O ANISOU 234 O HOH 17 1070 230 2100 430 1300 100 O HETATM 235 O HOH 18 19.533 -0.649 4.364 1.00 10.00 O ANISOU 235 O HOH 18 570 480 4900 560 -200 0 O HETATM 236 O HOH 19 12.065 7.707 4.751 1.00 10.00 O ANISOU 236 O HOH 19 1190 390 3900 560 -200 0 O HETATM 237 O HOH 20 8.103 7.266 13.855 1.00 10.00 O ANISOU 237 O HOH 20 610 410 1800 -150 -100 400 O HETATM 238 O HOH 21 0.634 -0.038 12.280 1.00 10.00 O ANISOU 238 O HOH 21 280 210 2300 -20 -300 700 O HETATM 239 O HOH 22 20.054 0.766 6.766 1.00 10.00 O ANISOU 239 O HOH 22 370 200 1800 50 100 400 O HETATM 240 O HOH 23 11.427 9.315 11.780 1.00 10.00 O ANISOU 240 O HOH 23 440 210 1400 30 -300 -400 O HETATM 241 O HOH 24 9.746 8.559 6.267 1.00 10.00 O ANISOU 241 O HOH 24 590 320 1400 50 100 -400 O HETATM 242 O HOH 25 2.499 2.333 10.935 1.00 10.00 O ANISOU 242 O HOH 25 320 160 1100 100 -200 200 O HETATM 243 O HOH 26 18.106 2.788 7.419 1.00 10.00 O ANISOU 243 O HOH 26 340 120 500 -30 -200 -100 O HETATM 244 O HOH 27 13.431 11.151 11.076 1.00 10.00 O ANISOU 244 O HOH 27 360 130 500 220 -300 -200 O HETATM 245 O HOH 28 7.744 11.377 7.652 1.00 10.00 O ANISOU 245 O HOH 28 80 210 500 -10 -200 400 O HETATM 246 O HOH 29 7.416 2.726 9.396 1.00 10.00 O ANISOU 246 O HOH 29 620 210 4400 170 -900 0 O HETATM 247 O HOH 30 13.092 3.233 9.135 1.00 10.00 O ANISOU 247 O HOH 30 390 160 2400 -60 300 200 O HETATM 248 O HOH 31 18.611 11.408 9.501 1.00 10.00 O ANISOU 248 O HOH 31 600 190 2000 -110 400 100 O HETATM 249 O HOH 32 -2.964 -5.517 9.630 1.00 10.00 O ANISOU 249 O HOH 32 50 290 3700 -30 1100 600 O HETATM 250 O HOH 33 9.158 4.443 4.877 1.00 10.00 O ANISOU 250 O HOH 33 970 190 2900 -430 900 -500 O HETATM 251 O HOH 34 11.512 5.008 13.622 1.00 10.00 O ANISOU 251 O HOH 34 520 630 9300 310 900 -2300 O HETATM 252 O HOH 35 20.251 13.074 4.937 1.00 10.00 O ANISOU 252 O HOH 35 1230 340 3700 -260 600 -600 O HETATM 253 O HOH 36 1.247 13.491 13.941 1.00 10.00 O ANISOU 253 O HOH 36 720 720 4500 640 100 300 O HETATM 254 O HOH 37 9.180 4.187 7.567 1.00 10.00 O ANISOU 254 O HOH 37 920 280 5400 330 -1300 -200 O HETATM 255 O HOH 38 20.446 12.834 7.773 1.00 10.00 O ANISOU 255 O HOH 38 1000 400 11100 210 1700 -1400 O HETATM 256 O HOH 39 -1.833 -4.142 7.391 1.00 10.00 O ANISOU 256 O HOH 39 1070 230 3500 130 1500 -100 O HETATM 257 O HOH 40 6.480 4.779 11.249 1.00 10.00 O ANISOU 257 O HOH 40 1950 260 2500 -700 4100 -600 O HETATM 258 O HOH 41 15.025 5.288 7.319 1.00 10.00 O ANISOU 258 O HOH 41 1000 140 1000 60 1400 -300 O HETATM 259 O HOH 42 3.137 13.433 6.705 1.00 10.00 O ANISOU 259 O HOH 42 1120 210 7100 170 3500 -700 O HETATM 260 O HOH 43 11.373 4.686 11.210 0.36 17.00 O HETATM 261 O HOH 44 9.525 4.837 10.142 0.64 13.00 O HETATM 262 O HOH 45 -0.889 -2.408 9.398 0.59 11.00 O HETATM 263 O HOH 46 0.665 -3.291 8.498 0.41 11.00 O HETATM 264 O HOH 47 16.659 13.608 11.271 0.42 4.00 O HETATM 265 O HOH 48 18.021 13.159 11.532 0.58 22.00 O HETATM 266 O HOH 49 10.528 6.325 8.906 0.31 3.00 O HETATM 267 O HOH 50 11.432 5.169 8.265 0.69 14.00 O MASTER 225 0 2 0 0 0 0 6 263 4 0 4 END