HEADER DEOXYRIBONUCLEIC ACID 12-SEP-94 BDJ061 TITLE DETERMINANTS OF REPRESSOR/OPERATOR RECOGNITION FROM THE TITLE 2 STRUCTURE OF THE TRP OPERATOR BINDING SITE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*CP*AP*CP*TP*AP*GP*TP*GP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS B-DNA, DOUBLE HELIX EXPDTA X-RAY DIFFRACTION AUTHOR Z.SHAKKED,G.GUZIKEVICH-GUERSTEIN,F.FROLOW,D.RABBINOVICH, AUTHOR 2 A.JOACHIMIAK,P.B.SIGLER REVDAT 2 21-SEP-01 5 REVDAT 1 12-SEP-94 0 JRNL AUTH Z.SHAKKED,G.GUZIKEVICH-GUERSTEIN,F.FROLOW, JRNL AUTH 2 D.RABBINOVICH,A.JOACHIMIAK,P.B.SIGLER JRNL TITL DETERMINANTS OF REPRESSOR/OPERATOR RECOGNITION JRNL TITL 2 FROM THE STRUCTURE OF THE TRP OPERATOR BINDING SITE JRNL REF NATURE V. 368 469 1994 JRNL REFN ASTM NATUAS UK ISSN 0028-0836 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.95 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NUCLSQ REMARK 3 AUTHORS : WESTHOF,DUMAS,MORAS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 6.0 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 3200 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 + TEST SET) : 0.170 REMARK 3 R VALUE (WORKING SET) : NULL 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 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 404 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 121 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 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BOND DISTANCE (A) : NULL ; NULL REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE (A) : NULL ; NULL REMARK 3 PHOSPHATE BONDS DISTANCE (A) : NULL ; NULL REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A) : NULL ; NULL REMARK 3 REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION CONTACT (A) : NULL ; NULL REMARK 3 MULTIPLE TORSION CONTACT (A) : NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BONDS (A**2) : NULL ; NULL REMARK 3 SUGAR-BASE ANGLES (A**2) : NULL ; NULL REMARK 3 PHOSPHATE BONDS (A**2) : NULL ; NULL REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A**2) : NULL ; NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE REMARK 100 ON 02-FEB-1997. REMARK 100 THE NDB ID CODE IS BDJ061. 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) : 100.0 REMARK 200 PH : 7.00 REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE 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 : RIGAKU AFC-5R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : 1.950 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: PEG 200, NA CACODYLATE, REMARK 280 SPERMINE_HCL, MGCL2 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,2/3+Z REMARK 290 3555 -X+Y,-X,1/3+Z REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,1/3-Z REMARK 290 6555 -X,-X+Y,2/3-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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 63.40000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 31.70000 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 31.70000 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 63.40000 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 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 HOH 105 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 54 O HOH 89 1.93 REMARK 500 O HOH 39 O HOH 63 1.98 REMARK 500 O HOH 106 O HOH 125 2.12 REMARK 500 O HOH 21 O HOH 115 2.12 REMARK 500 N7 G B 19 O HOH 106 2.12 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O2P G A 10 O HOH 72 4566 1.88 REMARK 500 O1P G A 10 O HOH 98 4566 2.00 REMARK 500 O3* G A 10 O HOH 124 4566 2.00 REMARK 500 O HOH 115 O HOH 115 4556 2.08 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 37 DISTANCE = 5.99 ANGSTROMS REMARK 525 0 HOH 38 DISTANCE = 5.17 ANGSTROMS REMARK 525 0 HOH 46 DISTANCE = 7.63 ANGSTROMS REMARK 525 0 HOH 62 DISTANCE = 6.33 ANGSTROMS REMARK 525 0 HOH 73 DISTANCE = 6.74 ANGSTROMS REMARK 525 0 HOH 90 DISTANCE = 7.33 ANGSTROMS REMARK 525 0 HOH 97 DISTANCE = 8.28 ANGSTROMS SEQRES 1 A 10 C C A C T A G T G G SEQRES 1 B 10 C C A C T A G T G G FORMUL 3 HOH *121(H2 O1) CRYST1 32.900 32.900 95.100 90.00 90.00 120.00 P 32 2 1 12 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 0.030395 0.017549 0.000000 0.00000 SCALE2 0.000000 0.035097 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010515 0.00000 ATOM 1 O5* C A 1 20.678 14.172 45.096 1.00 18.66 O ATOM 2 C5* C A 1 21.862 13.579 44.412 1.00 17.60 C ATOM 3 C4* C A 1 21.656 13.565 42.919 1.00 16.65 C ATOM 4 O4* C A 1 20.706 12.705 42.310 1.00 15.99 O ATOM 5 C3* C A 1 21.227 14.913 42.310 1.00 16.45 C ATOM 6 O3* C A 1 21.976 14.887 41.083 1.00 17.23 O ATOM 7 C2* C A 1 19.748 14.768 42.186 1.00 15.82 C ATOM 8 C1* C A 1 19.564 13.349 41.682 1.00 14.93 C ATOM 9 N1 C A 1 18.273 12.759 42.044 1.00 13.71 N ATOM 10 C2 C A 1 17.486 12.143 41.102 1.00 13.19 C ATOM 11 O2 C A 1 17.774 12.129 39.894 1.00 13.46 O ATOM 12 N3 C A 1 16.295 11.648 41.473 1.00 13.08 N ATOM 13 C4 C A 1 15.914 11.631 42.728 1.00 13.08 C ATOM 14 N4 C A 1 14.792 11.101 43.185 1.00 13.05 N ATOM 15 C5 C A 1 16.751 12.203 43.784 1.00 13.23 C ATOM 16 C6 C A 1 17.906 12.756 43.404 1.00 13.35 C ATOM 17 P C A 2 22.941 16.098 40.646 1.00 18.26 P ATOM 18 O1P C A 2 23.974 15.762 39.704 1.00 17.77 O ATOM 19 O2P C A 2 23.091 16.699 41.920 1.00 18.32 O ATOM 20 O5* C A 2 21.699 16.785 39.685 1.00 18.07 O ATOM 21 C5* C A 2 21.694 15.830 38.496 1.00 17.52 C ATOM 22 C4* C A 2 20.414 15.825 37.783 1.00 16.77 C ATOM 23 O4* C A 2 19.372 15.243 38.611 1.00 16.63 O ATOM 24 C3* C A 2 19.921 17.221 37.479 1.00 16.76 C ATOM 25 O3* C A 2 19.340 17.047 36.148 1.00 17.11 O ATOM 26 C2* C A 2 18.886 17.355 38.620 1.00 16.45 C ATOM 27 C1* C A 2 18.159 16.004 38.373 1.00 15.66 C ATOM 28 N1 C A 2 17.126 15.588 39.305 1.00 15.04 N ATOM 29 C2 C A 2 15.983 14.816 38.943 1.00 14.75 C ATOM 30 O2 C A 2 15.904 14.497 37.726 1.00 14.47 O ATOM 31 N3 C A 2 15.091 14.508 39.932 1.00 14.68 N ATOM 32 C4 C A 2 15.259 14.936 41.178 1.00 14.41 C ATOM 33 N4 C A 2 14.407 14.725 42.196 1.00 14.80 N ATOM 34 C5 C A 2 16.397 15.682 41.568 1.00 14.54 C ATOM 35 C6 C A 2 17.294 15.993 40.617 1.00 14.51 C ATOM 36 P A A 3 19.954 18.081 35.054 1.00 18.38 P ATOM 37 O1P A A 3 20.890 17.326 34.150 1.00 17.87 O ATOM 38 O2P A A 3 20.230 19.460 35.520 1.00 18.00 O ATOM 39 O5* A A 3 18.579 18.104 34.160 1.00 15.69 O ATOM 40 C5* A A 3 18.149 16.762 33.722 1.00 13.60 C ATOM 41 C4* A A 3 16.644 16.873 33.599 1.00 13.01 C ATOM 42 O4* A A 3 16.103 16.853 34.949 1.00 11.71 O ATOM 43 C3* A A 3 16.101 18.144 32.943 1.00 12.63 C ATOM 44 O3* A A 3 15.289 17.756 31.792 1.00 14.11 O ATOM 45 C2* A A 3 15.279 18.799 34.036 1.00 11.75 C ATOM 46 C1* A A 3 14.891 17.625 34.892 1.00 10.60 C ATOM 47 N9 A A 3 14.719 17.796 36.366 1.00 9.56 N ATOM 48 C8 A A 3 15.537 18.460 37.232 1.00 9.15 C ATOM 49 N7 A A 3 15.177 18.366 38.516 1.00 9.12 N ATOM 50 C5 A A 3 14.004 17.577 38.458 1.00 8.69 C ATOM 51 C6 A A 3 13.102 17.104 39.457 1.00 8.41 C ATOM 52 N6 A A 3 13.379 17.480 40.712 1.00 8.15 N ATOM 53 N1 A A 3 12.142 16.340 39.039 1.00 7.99 N ATOM 54 C2 A A 3 12.038 16.030 37.745 1.00 8.37 C ATOM 55 N3 A A 3 12.752 16.423 36.690 1.00 8.52 N ATOM 56 C4 A A 3 13.737 17.201 37.127 1.00 8.83 C ATOM 57 P C A 4 14.800 18.882 30.736 1.00 16.15 P ATOM 58 O1P C A 4 14.560 18.164 29.462 1.00 17.38 O ATOM 59 O2P C A 4 15.366 20.164 31.145 1.00 16.42 O ATOM 60 O5* C A 4 13.208 19.207 31.155 1.00 16.47 O ATOM 61 C5* C A 4 12.520 17.913 31.278 1.00 16.41 C ATOM 62 C4* C A 4 11.546 17.993 32.420 1.00 16.01 C ATOM 63 O4* C A 4 12.189 18.662 33.580 1.00 15.43 O ATOM 64 C3* C A 4 10.382 18.956 32.172 1.00 15.96 C ATOM 65 O3* C A 4 9.465 18.423 31.202 1.00 16.32 O ATOM 66 C2* C A 4 9.816 18.973 33.599 1.00 15.57 C ATOM 67 C1* C A 4 11.000 18.625 34.474 1.00 14.96 C ATOM 68 N1 C A 4 11.263 19.201 35.805 1.00 14.38 N ATOM 69 C2 C A 4 10.431 18.808 36.908 1.00 13.75 C ATOM 70 O2 C A 4 9.511 18.093 36.623 1.00 13.59 O ATOM 71 N3 C A 4 10.762 19.227 38.145 1.00 13.58 N ATOM 72 C4 C A 4 11.744 20.050 38.363 1.00 13.43 C ATOM 73 N4 C A 4 12.112 20.500 39.571 1.00 13.47 N ATOM 74 C5 C A 4 12.596 20.466 37.241 1.00 13.63 C ATOM 75 C6 C A 4 12.354 20.036 35.995 1.00 13.56 C ATOM 76 P T A 5 8.023 19.104 30.984 1.00 16.60 P ATOM 77 O1P T A 5 7.356 18.093 30.033 1.00 17.49 O ATOM 78 O2P T A 5 8.120 20.435 30.413 1.00 17.44 O ATOM 79 O5* T A 5 7.401 18.819 32.410 1.00 13.82 O ATOM 80 C5* T A 5 6.427 17.793 32.581 1.00 11.94 C ATOM 81 C4* T A 5 5.851 18.135 33.941 1.00 11.27 C ATOM 82 O4* T A 5 6.771 18.799 34.826 1.00 10.51 O ATOM 83 C3* T A 5 4.774 19.164 33.684 1.00 10.93 C ATOM 84 O3* T A 5 3.568 18.529 34.103 1.00 11.12 O ATOM 85 C2* T A 5 5.136 20.332 34.578 1.00 10.75 C ATOM 86 C1* T A 5 5.952 19.688 35.691 1.00 9.96 C ATOM 87 N1 T A 5 6.916 20.532 36.395 1.00 9.29 N ATOM 88 C2 T A 5 6.865 20.626 37.783 1.00 9.05 C ATOM 89 O2 T A 5 6.003 20.056 38.411 1.00 9.31 O ATOM 90 N3 T A 5 7.880 21.358 38.344 1.00 8.95 N ATOM 91 C4 T A 5 8.880 22.064 37.698 1.00 8.86 C ATOM 92 O4 T A 5 9.712 22.668 38.287 1.00 8.68 O ATOM 93 C5 T A 5 8.871 21.936 36.243 1.00 8.87 C ATOM 94 C5M T A 5 9.969 22.583 35.491 1.00 9.14 C ATOM 95 C6 T A 5 7.934 21.184 35.672 1.00 8.82 C ATOM 96 P A A 6 2.232 19.303 33.970 1.00 11.64 P ATOM 97 O1P A A 6 1.194 18.309 33.618 1.00 11.67 O ATOM 98 O2P A A 6 2.387 20.500 33.047 1.00 10.97 O ATOM 99 O5* A A 6 1.961 19.888 35.444 1.00 11.07 O ATOM 100 C5* A A 6 1.900 18.802 36.442 1.00 11.18 C ATOM 101 C4* A A 6 1.578 19.526 37.764 1.00 11.06 C ATOM 102 O4* A A 6 2.691 20.338 38.202 1.00 10.95 O ATOM 103 C3* A A 6 0.464 20.560 37.650 1.00 11.07 C ATOM 104 O3* A A 6 -0.331 20.255 38.820 1.00 11.89 O ATOM 105 C2* A A 6 1.161 21.928 37.774 1.00 11.09 C ATOM 106 C1* A A 6 2.315 21.640 38.706 1.00 10.11 C ATOM 107 N9 A A 6 3.524 22.458 38.516 1.00 9.77 N ATOM 108 C8 A A 6 4.091 22.774 37.308 1.00 9.26 C ATOM 109 N7 A A 6 5.132 23.557 37.450 1.00 9.55 N ATOM 110 C5 A A 6 5.271 23.757 38.848 1.00 9.16 C ATOM 111 C6 A A 6 6.195 24.503 39.647 1.00 8.99 C ATOM 112 N6 A A 6 7.192 25.159 39.029 1.00 8.49 N ATOM 113 N1 A A 6 5.980 24.461 40.998 1.00 9.06 N ATOM 114 C2 A A 6 4.979 23.800 41.530 1.00 8.85 C ATOM 115 N3 A A 6 4.104 23.053 40.845 1.00 9.12 N ATOM 116 C4 A A 6 4.297 23.056 39.514 1.00 9.21 C ATOM 117 P G A 7 -1.683 20.962 39.257 1.00 12.22 P ATOM 118 O1P G A 7 -2.344 19.879 40.037 1.00 14.20 O ATOM 119 O2P G A 7 -2.240 21.893 38.287 1.00 13.05 O ATOM 120 O5* G A 7 -1.295 21.879 40.579 1.00 12.46 O ATOM 121 C5* G A 7 -0.841 21.252 41.873 1.00 11.63 C ATOM 122 C4* G A 7 -0.189 22.398 42.681 1.00 10.76 C ATOM 123 O4* G A 7 0.785 23.042 41.777 1.00 10.62 O ATOM 124 C3* G A 7 -1.193 23.498 42.919 1.00 10.54 C ATOM 125 O3* G A 7 -1.683 23.549 44.260 1.00 10.53 O ATOM 126 C2* G A 7 -0.556 24.811 42.424 1.00 9.73 C ATOM 127 C1* G A 7 0.867 24.483 42.129 1.00 9.46 C ATOM 128 N9 G A 7 1.693 25.173 41.102 1.00 8.61 N ATOM 129 C8 G A 7 1.617 24.979 39.742 1.00 8.33 C ATOM 130 N7 G A 7 2.509 25.640 39.039 1.00 8.28 N ATOM 131 C5 G A 7 3.229 26.341 40.037 1.00 8.11 C ATOM 132 C6 G A 7 4.330 27.239 39.913 1.00 8.11 C ATOM 133 O6 G A 7 4.886 27.615 38.858 1.00 8.04 O ATOM 134 N1 G A 7 4.756 27.680 41.178 1.00 8.19 N ATOM 135 C2 G A 7 4.213 27.344 42.358 1.00 7.94 C ATOM 136 N2 G A 7 4.652 27.848 43.546 1.00 8.92 N ATOM 137 N3 G A 7 3.229 26.501 42.472 1.00 7.85 N ATOM 138 C4 G A 7 2.746 26.045 41.302 1.00 8.10 C ATOM 139 P T A 8 -2.461 24.726 45.001 1.00 12.95 P ATOM 140 O1P T A 8 -3.038 24.170 46.314 1.00 11.25 O ATOM 141 O2P T A 8 -3.453 25.156 43.993 1.00 11.06 O ATOM 142 O5* T A 8 -1.388 25.768 45.505 1.00 12.81 O ATOM 143 C5* T A 8 -0.150 25.828 46.181 1.00 13.76 C ATOM 144 C4* T A 8 0.390 27.241 46.047 1.00 14.40 C ATOM 145 O4* T A 8 0.770 27.575 44.678 1.00 14.49 O ATOM 146 C3* T A 8 -0.699 28.284 46.323 1.00 14.75 C ATOM 147 O3* T A 8 -0.587 28.387 47.778 1.00 16.02 O ATOM 148 C2* T A 8 -0.349 29.478 45.448 1.00 14.71 C ATOM 149 C1* T A 8 0.897 29.065 44.716 1.00 14.12 C ATOM 150 N1 T A 8 1.221 29.290 43.290 1.00 13.78 N ATOM 151 C2 T A 8 2.351 29.999 42.909 1.00 13.39 C ATOM 152 O2 T A 8 3.033 30.515 43.794 1.00 12.79 O ATOM 153 N3 T A 8 2.542 30.068 41.549 1.00 13.38 N ATOM 154 C4 T A 8 1.785 29.526 40.541 1.00 13.47 C ATOM 155 O4 T A 8 1.905 29.518 39.295 1.00 13.63 O ATOM 156 C5 T A 8 0.592 28.800 40.998 1.00 13.65 C ATOM 157 C5M T A 8 -0.339 28.156 39.980 1.00 13.25 C ATOM 158 C6 T A 8 0.370 28.683 42.329 1.00 13.77 C ATOM 159 P G A 9 -1.476 29.367 48.739 1.00 17.25 P ATOM 160 O1P G A 9 -0.967 28.823 50.099 1.00 16.99 O ATOM 161 O2P G A 9 -2.691 29.695 47.997 1.00 16.23 O ATOM 162 O5* G A 9 -0.658 30.817 48.482 1.00 16.19 O ATOM 163 C5* G A 9 0.721 31.176 48.739 1.00 15.28 C ATOM 164 C4* G A 9 0.911 32.635 48.349 1.00 14.98 C ATOM 165 O4* G A 9 1.191 32.834 46.894 1.00 14.81 O ATOM 166 C3* G A 9 -0.242 33.612 48.549 1.00 14.59 C ATOM 167 O3* G A 9 0.224 34.960 48.539 1.00 14.39 O ATOM 168 C2* G A 9 -1.008 33.379 47.217 1.00 14.59 C ATOM 169 C1* G A 9 0.160 33.527 46.219 1.00 14.05 C ATOM 170 N9 G A 9 -0.102 33.000 44.840 1.00 13.69 N ATOM 171 C8 G A 9 -1.201 32.293 44.383 1.00 13.40 C ATOM 172 N7 G A 9 -1.156 32.062 43.071 1.00 13.73 N ATOM 173 C5 G A 9 0.044 32.626 42.633 1.00 13.14 C ATOM 174 C6 G A 9 0.635 32.635 41.311 1.00 13.04 C ATOM 175 O6 G A 9 0.066 32.099 40.351 1.00 12.60 O ATOM 176 N1 G A 9 1.834 33.276 41.378 1.00 12.95 N ATOM 177 C2 G A 9 2.389 33.843 42.462 1.00 13.09 C ATOM 178 N2 G A 9 3.573 34.453 42.358 1.00 13.56 N ATOM 179 N3 G A 9 1.865 33.866 43.708 1.00 13.29 N ATOM 180 C4 G A 9 0.681 33.199 43.698 1.00 13.27 C ATOM 181 P G A 10 0.597 35.704 49.956 1.00 14.55 P ATOM 182 O1P G A 10 1.351 34.706 50.898 1.00 15.22 O ATOM 183 O2P G A 10 -0.605 36.419 50.374 1.00 16.00 O ATOM 184 O5* G A 10 1.726 36.786 49.785 1.00 12.13 O ATOM 185 C5* G A 10 2.915 37.029 49.043 1.00 10.14 C ATOM 186 C4* G A 10 2.535 38.103 48.026 1.00 9.11 C ATOM 187 O4* G A 10 2.171 37.479 46.789 1.00 8.35 O ATOM 188 C3* G A 10 1.441 39.091 48.339 1.00 8.25 C ATOM 189 O3* G A 10 2.063 40.368 48.663 1.00 8.98 O ATOM 190 C2* G A 10 0.564 39.128 47.103 1.00 8.01 C ATOM 191 C1* G A 10 1.321 38.296 46.028 1.00 7.66 C ATOM 192 N9 G A 10 0.429 37.476 45.163 1.00 6.84 N ATOM 193 C8 G A 10 -0.760 36.818 45.505 1.00 6.36 C ATOM 194 N7 G A 10 -1.308 36.205 44.478 1.00 6.52 N ATOM 195 C5 G A 10 -0.415 36.407 43.385 1.00 6.30 C ATOM 196 C6 G A 10 -0.461 36.048 42.015 1.00 5.84 C ATOM 197 O6 G A 10 -1.349 35.399 41.464 1.00 5.83 O ATOM 198 N1 G A 10 0.633 36.507 41.311 1.00 5.43 N ATOM 199 C2 G A 10 1.635 37.262 41.768 1.00 5.38 C ATOM 200 N2 G A 10 2.658 37.718 41.074 1.00 4.82 N ATOM 201 N3 G A 10 1.701 37.650 43.080 1.00 6.34 N ATOM 202 C4 G A 10 0.655 37.199 43.813 1.00 6.41 C TER 203 G A 10 ATOM 204 O5* C B 11 -0.773 39.034 35.111 1.00 20.78 O ATOM 205 C5* C B 11 -0.003 38.430 33.970 1.00 20.53 C ATOM 206 C4* C B 11 1.485 38.627 34.160 1.00 20.07 C ATOM 207 O4* C B 11 1.747 38.248 35.548 1.00 19.95 O ATOM 208 C3* C B 11 2.517 37.855 33.371 1.00 20.03 C ATOM 209 O3* C B 11 3.749 38.610 33.352 1.00 20.75 O ATOM 210 C2* C B 11 2.619 36.590 34.207 1.00 19.84 C ATOM 211 C1* C B 11 2.489 36.991 35.691 1.00 19.11 C ATOM 212 N1 C B 11 1.528 36.325 36.594 1.00 18.43 N ATOM 213 C2 C B 11 1.515 36.644 38.011 1.00 18.25 C ATOM 214 O2 C B 11 2.446 37.413 38.382 1.00 17.99 O ATOM 215 N3 C B 11 0.566 36.077 38.763 1.00 18.02 N ATOM 216 C4 C B 11 -0.341 35.282 38.240 1.00 18.16 C ATOM 217 N4 C B 11 -1.349 34.618 38.848 1.00 18.19 N ATOM 218 C5 C B 11 -0.347 34.969 36.794 1.00 18.15 C ATOM 219 C6 C B 11 0.582 35.524 36.033 1.00 18.04 C ATOM 220 P C B 12 5.208 38.134 32.895 1.00 21.19 P ATOM 221 O1P C B 12 6.202 39.200 32.695 1.00 21.74 O ATOM 222 O2P C B 12 5.132 37.188 31.744 1.00 21.20 O ATOM 223 O5* C B 12 5.833 37.507 34.236 1.00 22.14 O ATOM 224 C5* C B 12 6.573 38.316 35.197 1.00 21.99 C ATOM 225 C4* C B 12 6.629 37.576 36.509 1.00 22.15 C ATOM 226 O4* C B 12 5.465 36.721 36.671 1.00 22.18 O ATOM 227 C3* C B 12 7.787 36.613 36.661 1.00 22.21 C ATOM 228 O3* C B 12 9.038 37.296 36.813 1.00 22.38 O ATOM 229 C2* C B 12 7.301 35.746 37.850 1.00 22.22 C ATOM 230 C1* C B 12 5.802 35.897 37.869 1.00 22.07 C ATOM 231 N1 C B 12 4.757 34.857 37.945 1.00 21.87 N ATOM 232 C2 C B 12 4.172 34.544 39.219 1.00 21.72 C ATOM 233 O2 C B 12 4.751 35.154 40.170 1.00 21.96 O ATOM 234 N3 C B 12 3.135 33.706 39.219 1.00 21.63 N ATOM 235 C4 C B 12 2.647 33.185 38.107 1.00 21.52 C ATOM 236 N4 C B 12 1.643 32.313 38.173 1.00 21.40 N ATOM 237 C5 C B 12 3.181 33.518 36.794 1.00 21.58 C ATOM 238 C6 C B 12 4.221 34.356 36.747 1.00 21.70 C ATOM 239 P A B 13 10.309 36.273 36.851 1.00 22.92 P ATOM 240 O1P A B 13 11.536 37.009 36.366 1.00 23.74 O ATOM 241 O2P A B 13 10.028 34.971 36.167 1.00 23.09 O ATOM 242 O5* A B 13 10.543 35.949 38.420 1.00 21.49 O ATOM 243 C5* A B 13 10.428 36.912 39.524 1.00 20.00 C ATOM 244 C4* A B 13 10.212 36.048 40.769 1.00 18.99 C ATOM 245 O4* A B 13 9.000 35.282 40.636 1.00 18.39 O ATOM 246 C3* A B 13 11.260 34.940 40.950 1.00 18.62 C ATOM 247 O3* A B 13 11.331 34.755 42.377 1.00 18.90 O ATOM 248 C2* A B 13 10.627 33.746 40.237 1.00 18.08 C ATOM 249 C1* A B 13 9.207 33.857 40.855 1.00 17.35 C ATOM 250 N9 A B 13 8.181 33.077 40.151 1.00 16.40 N ATOM 251 C8 A B 13 8.209 32.823 38.782 1.00 16.23 C ATOM 252 N7 A B 13 7.182 32.151 38.335 1.00 16.40 N ATOM 253 C5 A B 13 6.399 31.923 39.514 1.00 16.02 C ATOM 254 C6 A B 13 5.175 31.227 39.666 1.00 15.94 C ATOM 255 N6 A B 13 4.575 30.626 38.592 1.00 15.38 N ATOM 256 N1 A B 13 4.708 31.210 40.893 1.00 15.67 N ATOM 257 C2 A B 13 5.409 31.775 41.901 1.00 16.03 C ATOM 258 N3 A B 13 6.562 32.461 41.882 1.00 15.91 N ATOM 259 C4 A B 13 7.019 32.484 40.608 1.00 16.03 C ATOM 260 P C B 14 12.663 34.213 43.014 1.00 20.74 P ATOM 261 O1P C B 14 13.206 34.874 44.260 1.00 19.90 O ATOM 262 O2P C B 14 13.528 34.037 41.806 1.00 21.10 O ATOM 263 O5* C B 14 12.277 32.740 43.584 1.00 18.50 O ATOM 264 C5* C B 14 11.527 32.906 44.868 1.00 17.26 C ATOM 265 C4* C B 14 10.364 31.940 44.878 1.00 16.28 C ATOM 266 O4* C B 14 9.909 31.729 43.470 1.00 15.49 O ATOM 267 C3* C B 14 10.862 30.552 45.268 1.00 16.21 C ATOM 268 O3* C B 14 10.994 30.387 46.694 1.00 17.00 O ATOM 269 C2* C B 14 9.990 29.623 44.507 1.00 15.47 C ATOM 270 C1* C B 14 9.108 30.547 43.698 1.00 14.60 C ATOM 271 N1 C B 14 8.669 29.968 42.405 1.00 13.80 N ATOM 272 C2 C B 14 7.391 29.390 42.339 1.00 13.10 C ATOM 273 O2 C B 14 6.846 29.472 43.451 1.00 13.43 O ATOM 274 N3 C B 14 7.006 28.865 41.159 1.00 12.94 N ATOM 275 C4 C B 14 7.733 28.843 40.075 1.00 12.26 C ATOM 276 N4 C B 14 7.455 28.378 38.858 1.00 11.86 N ATOM 277 C5 C B 14 9.023 29.441 40.151 1.00 12.52 C ATOM 278 C6 C B 14 9.446 29.991 41.273 1.00 13.16 C ATOM 279 P T B 15 11.683 29.159 47.369 1.00 18.19 P ATOM 280 O1P T B 15 12.333 29.321 48.720 1.00 18.46 O ATOM 281 O2P T B 15 12.479 28.259 46.371 1.00 17.90 O ATOM 282 O5* T B 15 10.395 28.216 47.702 1.00 16.36 O ATOM 283 C5* T B 15 9.143 28.669 48.311 1.00 14.35 C ATOM 284 C4* T B 15 8.111 27.538 48.121 1.00 12.80 C ATOM 285 O4* T B 15 7.870 27.375 46.666 1.00 11.63 O ATOM 286 C3* T B 15 8.566 26.182 48.606 1.00 12.37 C ATOM 287 O3* T B 15 7.491 25.603 49.347 1.00 12.79 O ATOM 288 C2* T B 15 8.876 25.392 47.322 1.00 11.79 C ATOM 289 C1* T B 15 7.962 25.962 46.314 1.00 11.31 C ATOM 290 N1 T B 15 8.260 25.914 44.821 1.00 10.99 N ATOM 291 C2 T B 15 7.309 25.395 43.965 1.00 10.25 C ATOM 292 O2 T B 15 6.287 24.897 44.421 1.00 10.15 O ATOM 293 N3 T B 15 7.685 25.415 42.624 1.00 10.20 N ATOM 294 C4 T B 15 8.781 25.974 42.044 1.00 9.91 C ATOM 295 O4 T B 15 8.975 26.036 40.836 1.00 9.74 O ATOM 296 C5 T B 15 9.724 26.495 43.023 1.00 10.65 C ATOM 297 C5M T B 15 11.017 27.105 42.529 1.00 10.27 C ATOM 298 C6 T B 15 9.447 26.484 44.364 1.00 10.35 C ATOM 299 P A B 16 7.333 24.201 50.118 1.00 13.01 P ATOM 300 O1P A B 16 6.249 24.466 51.173 1.00 13.61 O ATOM 301 O2P A B 16 8.531 23.495 50.270 1.00 12.75 O ATOM 302 O5* A B 16 6.411 23.566 48.919 1.00 11.13 O ATOM 303 C5* A B 16 5.070 23.272 48.710 1.00 9.59 C ATOM 304 C4* A B 16 4.887 22.198 47.636 1.00 8.83 C ATOM 305 O4* A B 16 5.616 22.469 46.437 1.00 8.47 O ATOM 306 C3* A B 16 5.476 20.888 48.168 1.00 7.94 C ATOM 307 O3* A B 16 4.312 20.158 48.634 1.00 7.93 O ATOM 308 C2* A B 16 6.368 20.409 47.075 1.00 7.81 C ATOM 309 C1* A B 16 6.032 21.190 45.791 1.00 7.59 C ATOM 310 N9 A B 16 7.082 21.543 44.821 1.00 6.84 N ATOM 311 C8 A B 16 8.294 22.110 45.201 1.00 7.09 C ATOM 312 N7 A B 16 9.108 22.403 44.212 1.00 6.56 N ATOM 313 C5 A B 16 8.380 22.024 43.052 1.00 5.94 C ATOM 314 C6 A B 16 8.663 22.070 41.644 1.00 5.68 C ATOM 315 N6 A B 16 9.770 22.574 41.159 1.00 5.19 N ATOM 316 N1 A B 16 7.741 21.563 40.874 1.00 5.76 N ATOM 317 C2 A B 16 6.567 21.033 41.283 1.00 5.74 C ATOM 318 N3 A B 16 6.225 21.004 42.557 1.00 6.63 N ATOM 319 C4 A B 16 7.157 21.526 43.442 1.00 6.43 C ATOM 320 P G B 17 4.150 18.620 48.396 1.00 6.78 P ATOM 321 O1P G B 17 2.852 18.041 48.929 1.00 6.63 O ATOM 322 O2P G B 17 5.257 17.944 49.214 1.00 8.67 O ATOM 323 O5* G B 17 4.280 18.509 46.770 1.00 7.12 O ATOM 324 C5* G B 17 3.129 18.531 45.886 1.00 7.47 C ATOM 325 C4* G B 17 3.504 17.728 44.630 1.00 7.94 C ATOM 326 O4* G B 17 4.772 18.266 44.212 1.00 7.79 O ATOM 327 C3* G B 17 3.800 16.235 44.687 1.00 8.40 C ATOM 328 O3* G B 17 3.058 15.548 43.651 1.00 9.20 O ATOM 329 C2* G B 17 5.290 16.104 44.412 1.00 7.76 C ATOM 330 C1* G B 17 5.460 17.212 43.394 1.00 7.70 C ATOM 331 N9 G B 17 6.791 17.756 43.166 1.00 7.40 N ATOM 332 C8 G B 17 7.587 18.195 44.221 1.00 7.80 C ATOM 333 N7 G B 17 8.776 18.608 43.794 1.00 7.82 N ATOM 334 C5 G B 17 8.709 18.497 42.396 1.00 7.44 C ATOM 335 C6 G B 17 9.663 18.833 41.378 1.00 7.60 C ATOM 336 O6 G B 17 10.717 19.383 41.692 1.00 8.06 O ATOM 337 N1 G B 17 9.196 18.566 40.094 1.00 7.28 N ATOM 338 C2 G B 17 8.037 18.024 39.799 1.00 7.28 C ATOM 339 N2 G B 17 7.643 17.705 38.544 1.00 7.62 N ATOM 340 N3 G B 17 7.100 17.745 40.712 1.00 7.63 N ATOM 341 C4 G B 17 7.495 17.990 42.006 1.00 7.55 C ATOM 342 P T B 18 2.818 13.993 43.698 1.00 12.38 P ATOM 343 O1P T B 18 1.497 14.144 42.995 1.00 13.81 O ATOM 344 O2P T B 18 3.246 13.252 44.859 1.00 13.66 O ATOM 345 O5* T B 18 3.626 13.249 42.405 1.00 11.41 O ATOM 346 C5* T B 18 3.716 14.220 41.330 1.00 11.09 C ATOM 347 C4* T B 18 4.692 13.819 40.246 1.00 10.80 C ATOM 348 O4* T B 18 5.874 14.631 40.408 1.00 10.38 O ATOM 349 C3* T B 18 5.144 12.363 40.341 1.00 11.04 C ATOM 350 O3* T B 18 4.877 11.764 39.029 1.00 12.39 O ATOM 351 C2* T B 18 6.585 12.460 40.798 1.00 10.38 C ATOM 352 C1* T B 18 7.003 13.782 40.132 1.00 9.42 C ATOM 353 N1 T B 18 8.230 14.403 40.608 1.00 8.76 N ATOM 354 C2 T B 18 9.240 14.864 39.771 1.00 8.41 C ATOM 355 O2 T B 18 9.067 14.770 38.554 1.00 8.46 O ATOM 356 N3 T B 18 10.271 15.409 40.456 1.00 8.42 N ATOM 357 C4 T B 18 10.451 15.503 41.825 1.00 8.24 C ATOM 358 O4 T B 18 11.425 16.010 42.367 1.00 8.31 O ATOM 359 C5 T B 18 9.395 15.007 42.614 1.00 8.12 C ATOM 360 C5M T B 18 9.403 14.981 44.126 1.00 8.21 C ATOM 361 C6 T B 18 8.360 14.480 42.006 1.00 8.75 C ATOM 362 P G B 19 4.708 10.172 39.058 1.00 12.74 P ATOM 363 O1P G B 19 3.522 10.004 38.230 1.00 13.65 O ATOM 364 O2P G B 19 5.159 9.516 40.237 1.00 12.34 O ATOM 365 O5* G B 19 5.925 9.875 37.954 1.00 12.06 O ATOM 366 C5* G B 19 5.907 10.819 36.804 1.00 10.57 C ATOM 367 C4* G B 19 7.215 10.696 36.100 1.00 9.59 C ATOM 368 O4* G B 19 8.309 11.377 36.671 1.00 9.20 O ATOM 369 C3* G B 19 7.697 9.263 35.862 1.00 9.63 C ATOM 370 O3* G B 19 7.784 9.186 34.388 1.00 9.77 O ATOM 371 C2* G B 19 8.931 9.120 36.718 1.00 8.64 C ATOM 372 C1* G B 19 9.409 10.519 36.908 1.00 7.27 C ATOM 373 N9 G B 19 9.882 10.978 38.230 1.00 6.41 N ATOM 374 C8 G B 19 9.337 10.753 39.533 1.00 5.95 C ATOM 375 N7 G B 19 10.049 11.371 40.475 1.00 5.55 N ATOM 376 C5 G B 19 11.128 11.964 39.828 1.00 5.20 C ATOM 377 C6 G B 19 12.189 12.753 40.341 1.00 5.24 C ATOM 378 O6 G B 19 12.420 12.975 41.568 1.00 4.29 O ATOM 379 N1 G B 19 12.997 13.212 39.314 1.00 5.35 N ATOM 380 C2 G B 19 12.859 12.864 37.954 1.00 5.56 C ATOM 381 N2 G B 19 13.672 13.246 36.994 1.00 5.11 N ATOM 382 N3 G B 19 11.828 12.132 37.431 1.00 5.29 N ATOM 383 C4 G B 19 11.031 11.705 38.439 1.00 5.51 C ATOM 384 P G B 20 8.380 7.875 33.875 1.00 11.49 P ATOM 385 O1P G B 20 7.996 7.838 32.344 1.00 12.38 O ATOM 386 O2P G B 20 7.878 6.687 34.569 1.00 11.29 O ATOM 387 O5* G B 20 9.964 7.975 33.960 1.00 10.80 O ATOM 388 C5* G B 20 10.740 8.539 32.895 1.00 9.86 C ATOM 389 C4* G B 20 12.212 8.525 33.275 1.00 9.71 C ATOM 390 O4* G B 20 12.226 9.066 34.673 1.00 9.48 O ATOM 391 C3* G B 20 12.716 7.095 33.361 1.00 9.30 C ATOM 392 O3* G B 20 13.992 6.855 32.790 1.00 9.04 O ATOM 393 C2* G B 20 12.543 6.830 34.930 1.00 8.87 C ATOM 394 C1* G B 20 13.066 8.157 35.444 1.00 8.25 C ATOM 395 N9 G B 20 12.958 8.419 36.889 1.00 7.97 N ATOM 396 C8 G B 20 11.943 7.995 37.755 1.00 7.32 C ATOM 397 N7 G B 20 12.155 8.414 38.991 1.00 7.43 N ATOM 398 C5 G B 20 13.308 9.135 38.991 1.00 7.13 C ATOM 399 C6 G B 20 13.976 9.784 40.028 1.00 7.17 C ATOM 400 O6 G B 20 13.599 9.816 41.235 1.00 7.69 O ATOM 401 N1 G B 20 15.099 10.448 39.581 1.00 7.25 N ATOM 402 C2 G B 20 15.553 10.454 38.297 1.00 6.97 C ATOM 403 N2 G B 20 16.532 11.049 37.717 1.00 6.90 N ATOM 404 N3 G B 20 14.956 9.784 37.317 1.00 7.57 N ATOM 405 C4 G B 20 13.816 9.155 37.698 1.00 7.53 C TER 406 G B 20 HETATM 407 O HOH 21 7.296 16.637 47.607 1.00 2.00 O HETATM 408 O HOH 22 3.971 26.948 36.376 1.00 31.86 O HETATM 409 O HOH 23 12.392 23.178 42.709 1.00 7.96 O HETATM 410 O HOH 24 2.528 15.759 33.637 1.00 28.65 O HETATM 411 O HOH 25 13.652 20.096 45.648 1.00 32.76 O HETATM 412 O HOH 26 -0.949 21.121 32.740 1.00 28.11 O HETATM 413 O HOH 27 14.946 19.597 41.920 1.00 26.11 O HETATM 414 O HOH 28 12.755 20.742 43.261 1.00 12.89 O HETATM 415 O HOH 29 11.527 11.975 44.107 1.00 8.98 O HETATM 416 O HOH 30 9.865 19.708 27.322 1.00 42.16 O HETATM 417 O HOH 31 12.882 16.243 45.334 1.00 26.40 O HETATM 418 O HOH 32 7.370 33.894 43.670 1.00 27.01 O HETATM 419 O HOH 33 5.766 30.455 36.071 1.00 27.39 O HETATM 420 O HOH 34 11.431 32.871 49.005 1.00 55.92 O HETATM 421 O HOH 35 0.924 28.150 37.041 1.00 3.50 O HETATM 422 O HOH 36 13.736 34.920 35.092 1.00 33.16 O HETATM 423 O HOH 37 5.213 31.561 29.681 1.00 50.08 O HETATM 424 O HOH 38 16.358 37.769 38.078 1.00 34.43 O HETATM 425 O HOH 39 -2.285 32.136 37.469 1.00 37.07 O HETATM 426 O HOH 40 5.210 26.786 50.850 1.00 16.02 O HETATM 427 O HOH 41 -2.301 32.963 51.810 1.00 58.46 O HETATM 428 O HOH 42 13.484 33.025 37.488 1.00 48.66 O HETATM 429 O HOH 43 4.244 17.500 30.429 1.00 17.26 O HETATM 430 O HOH 44 6.846 38.465 46.314 1.00 12.98 O HETATM 431 O HOH 45 10.484 25.646 51.107 1.00 43.47 O HETATM 432 O HOH 46 13.056 27.333 32.372 1.00 29.85 O HETATM 433 O HOH 47 10.201 26.062 35.748 1.00 34.69 O HETATM 434 O HOH 48 3.807 24.691 44.792 1.00 10.24 O HETATM 435 O HOH 49 9.097 7.892 39.990 1.00 25.16 O HETATM 436 O HOH 50 14.218 23.281 29.471 1.00 31.67 O HETATM 437 O HOH 51 5.378 16.733 37.260 1.00 24.02 O HETATM 438 O HOH 52 4.943 14.511 35.130 1.00 33.52 O HETATM 439 O HOH 53 3.152 23.204 34.093 1.00 27.67 O HETATM 440 O HOH 54 23.795 17.155 37.650 1.00 11.97 O HETATM 441 O HOH 55 3.172 21.096 42.519 1.00 13.63 O HETATM 442 O HOH 56 2.231 18.303 41.264 1.00 6.85 O HETATM 443 O HOH 57 17.511 12.898 35.292 1.00 28.81 O HETATM 444 O HOH 58 9.786 37.578 47.531 1.00 26.28 O HETATM 445 O HOH 59 7.394 30.792 49.034 1.00 30.64 O HETATM 446 O HOH 60 7.371 29.008 51.658 1.00 51.35 O HETATM 447 O HOH 61 6.797 24.988 35.805 1.00 38.06 O HETATM 448 O HOH 62 -8.605 20.523 40.684 1.00 40.43 O HETATM 449 O HOH 63 -2.333 31.096 39.153 1.00 10.03 O HETATM 450 O HOH 64 5.665 39.445 39.524 1.00 30.91 O HETATM 451 O HOH 65 15.945 35.441 43.832 1.00 29.57 O HETATM 452 O HOH 66 20.023 12.844 35.853 1.00 9.30 O HETATM 453 O HOH 67 -0.987 29.848 52.704 1.00 34.57 O HETATM 454 O HOH 68 11.768 11.505 34.645 1.00 19.30 O HETATM 455 O HOH 69 11.216 23.369 45.448 1.00 40.45 O HETATM 456 O HOH 70 10.314 36.761 49.557 1.00 33.39 O HETATM 457 O HOH 71 4.445 30.088 45.743 1.00 46.89 O HETATM 458 O HOH 72 0.489 16.950 45.505 1.00 37.95 O HETATM 459 O HOH 73 3.537 2.673 37.802 1.00 30.61 O HETATM 460 O HOH 74 6.608 14.386 47.170 1.00 6.85 O HETATM 461 O HOH 75 1.658 11.556 46.770 1.00 41.25 O HETATM 462 O HOH 76 2.111 15.582 48.083 1.00 20.27 O HETATM 463 O HOH 77 10.829 19.150 45.524 1.00 16.77 O HETATM 464 O HOH 78 14.580 24.580 41.987 1.00 32.58 O HETATM 465 O HOH 79 10.711 30.079 35.092 1.00 32.32 O HETATM 466 O HOH 80 18.069 20.281 36.395 1.00 26.13 O HETATM 467 O HOH 81 12.000 24.181 38.002 1.00 17.55 O HETATM 468 O HOH 82 11.222 26.304 39.562 1.00 17.15 O HETATM 469 O HOH 83 9.215 15.865 31.313 1.00 22.36 O HETATM 470 O HOH 84 -5.458 22.634 40.437 1.00 29.13 O HETATM 471 O HOH 85 13.155 25.327 35.605 1.00 17.78 O HETATM 472 O HOH 86 0.063 16.816 41.254 1.00 36.27 O HETATM 473 O HOH 87 4.244 18.281 39.324 1.00 16.09 O HETATM 474 O HOH 88 7.454 2.561 36.851 1.00 47.81 O HETATM 475 O HOH 89 23.357 18.989 37.241 1.00 20.69 O HETATM 476 O HOH 90 20.401 11.112 30.289 1.00 45.16 O HETATM 477 O HOH 91 8.355 14.574 35.663 1.00 10.01 O HETATM 478 O HOH 92 16.570 16.517 25.915 1.00 32.76 O HETATM 479 O HOH 93 2.810 30.715 52.248 1.00 11.55 O HETATM 480 O HOH 94 -3.397 34.005 45.971 1.00 67.42 O HETATM 481 O HOH 95 -5.177 29.925 51.620 1.00 22.56 O HETATM 482 O HOH 96 -3.290 34.447 42.281 1.00 30.25 O HETATM 483 O HOH 97 -8.779 26.598 36.357 1.00 28.50 O HETATM 484 O HOH 98 -4.055 19.685 42.671 1.00 43.17 O HETATM 485 O HOH 99 -5.507 22.076 45.638 1.00 26.66 O HETATM 486 O HOH 100 -5.024 22.429 48.511 1.00 54.30 O HETATM 487 O HOH 101 11.910 12.075 27.836 1.00 24.90 O HETATM 488 O HOH 102 5.960 38.781 28.853 1.00 13.06 O HETATM 489 O HOH 103 8.848 40.120 32.800 1.00 34.30 O HETATM 490 O HOH 104 13.232 38.077 40.066 1.00 46.23 O HETATM 491 O HOH 105 14.795 25.626 47.550 0.50 43.29 O HETATM 492 O HOH 106 9.235 10.850 42.367 1.00 40.54 O HETATM 493 O HOH 107 6.553 13.169 44.630 1.00 16.96 O HETATM 494 O HOH 108 6.014 6.439 38.287 1.00 32.83 O HETATM 495 O HOH 109 4.601 6.961 36.128 1.00 40.04 O HETATM 496 O HOH 110 12.161 9.342 43.423 1.00 19.02 O HETATM 497 O HOH 111 15.514 32.416 42.101 1.00 27.88 O HETATM 498 O HOH 112 12.305 30.435 40.427 1.00 58.64 O HETATM 499 O HOH 113 14.020 22.842 39.695 1.00 19.00 O HETATM 500 O HOH 114 6.623 34.060 34.740 1.00 40.02 O HETATM 501 O HOH 115 9.138 17.355 46.846 1.00 28.90 O HETATM 502 O HOH 116 24.931 17.358 35.631 1.00 94.74 O HETATM 503 O HOH 117 6.203 16.745 28.330 1.00 26.31 O HETATM 504 O HOH 118 10.224 12.568 30.670 1.00 23.68 O HETATM 505 O HOH 119 6.121 26.364 53.446 1.00 34.85 O HETATM 506 O HOH 120 5.364 36.006 42.652 1.00 31.10 O HETATM 507 O HOH 121 3.478 36.607 28.872 1.00 48.22 O HETATM 508 O HOH 122 9.784 32.937 33.551 1.00100.90 O HETATM 509 O HOH 123 5.187 30.569 50.898 1.00 30.22 O HETATM 510 O HOH 124 2.635 22.401 45.334 1.00 29.15 O HETATM 511 O HOH 125 7.274 10.160 41.968 1.00 37.93 O HETATM 512 O HOH 126 5.632 4.986 34.521 1.00 28.79 O HETATM 513 O HOH 127 4.715 7.704 31.326 1.00 35.34 O HETATM 514 O HOH 128 7.085 14.477 32.876 1.00 50.26 O HETATM 515 O HOH 129 -0.298 13.166 38.477 1.00 25.20 O HETATM 516 O HOH 130 2.328 7.365 33.618 1.00 47.21 O HETATM 517 O HOH 131 19.816 22.834 30.422 1.00 59.30 O HETATM 518 O HOH 132 18.064 21.076 32.011 1.00 45.77 O HETATM 519 O HOH 133 3.621 27.709 46.342 1.00 24.37 O HETATM 520 O HOH 134 -1.469 24.124 38.677 1.00 27.59 O HETATM 521 O HOH 135 7.442 22.332 32.182 1.00 20.41 O HETATM 522 O HOH 136 12.727 15.206 33.551 1.00 48.36 O HETATM 523 O HOH 137 8.732 12.212 32.705 1.00 46.08 O HETATM 524 O HOH 138 4.216 38.245 44.221 1.00 41.64 O HETATM 525 O HOH 139 5.946 40.467 26.996 1.00 62.86 O HETATM 526 O HOH 140 20.908 14.810 47.560 1.00 59.91 O HETATM 527 O HOH 141 10.872 32.849 37.232 1.00 32.82 O MASTER 260 0 0 0 0 0 0 6 525 2 0 2 END