HEADER DEOXYRIBONUCLEIC ACID 19-JUL-92 DDB033 TITLE LOW TEMPERATURE STRUCTURES OF DCPG-PROFLAVINE: TITLE 2 CONFORMATIONAL AND HYDRATION EFFECTS COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS RIGHT HANDED DNA, DOUBLE HELIX, COMPLEXED WITH DRUG EXPDTA X-RAY DIFFRACTION AUTHOR B.SCHNEIDER,S.L.GINELL,H.M.BERMAN REVDAT 2 21-SEP-01 5 REVDAT 1 19-JUL-92 0 JRNL AUTH B.SCHNEIDER,S.L.GINELL,H.M.BERMAN JRNL TITL LOW TEMPERATURE STRUCTURES OF DCPG-PROFLAVINE: JRNL TITL 2 CONFORMATIONAL AND HYDRATION EFFECTS JRNL REF BIOPHYS.J. V. 63 1572 1992 JRNL REFN ASTM BIOJAU US ISSN 0006-3495 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 0.89 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELX-76 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.89 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 4.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.151 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 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.151 REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 2846 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 : 32 REMARK 3 SOLVENT ATOMS : 32 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 ANGLE DISTANCES (A) : NULL REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : NULL REMARK 3 SPECIAL CASE: 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) : 271.0 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : SEALED TUBE 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 : ENRAF-NONIUS CAD4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 8046 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.890 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 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: NH4 SULFATE 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 16.43350 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 11.17800 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.43350 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 11.17800 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 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 7 LIES ON A SPECIAL POSITION. REMARK 375 HOH 32 LIES ON A SPECIAL POSITION. SEQRES 1 A 2 C G SEQRES 1 B 2 C G HET PF 5 16 HET PF 6 16 HETNAM PF PROFLAVINE FORMUL 3 PF 2(C13 H12 N3 1+) FORMUL 5 HOH *32(H2 O1) CRYST1 32.867 22.356 13.461 90.00 90.00 90.00 P 21 21 2 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 0.030426 0.000000 0.000000 0.00000 SCALE2 0.000000 0.044731 0.000000 0.00000 SCALE3 0.000000 0.000000 0.074289 0.00000 ATOM 1 O5* C A 1 22.484 5.551 -0.135 1.00 5.14 O ATOM 2 C5* C A 1 22.041 4.234 -0.384 1.00 2.94 C ATOM 3 C4* C A 1 23.112 3.172 -0.075 1.00 2.52 C ATOM 4 O4* C A 1 24.269 3.445 -0.902 1.00 4.08 O ATOM 5 C3* C A 1 23.710 3.264 1.341 1.00 3.19 C ATOM 6 O3* C A 1 22.800 2.526 2.182 1.00 3.01 O ATOM 7 C2* C A 1 24.995 2.399 1.054 1.00 2.93 C ATOM 8 C1* C A 1 25.485 3.038 -0.289 1.00 3.43 C ATOM 9 N1 C A 1 26.359 4.156 -0.190 1.00 2.66 N ATOM 10 C2 C A 1 27.681 3.890 0.009 1.00 1.72 C ATOM 11 O2 C A 1 28.026 2.725 0.162 1.00 2.92 O ATOM 12 N3 C A 1 28.588 4.907 0.133 1.00 3.65 N ATOM 13 C4 C A 1 28.151 6.217 0.089 1.00 5.54 C ATOM 14 N4 C A 1 29.110 7.145 0.135 1.00 5.35 N ATOM 15 C5 C A 1 26.787 6.488 -0.083 1.00 5.56 C ATOM 16 C6 C A 1 25.899 5.448 -0.295 1.00 4.28 C ATOM 17 P G A 2 22.921 2.790 3.761 1.00 4.85 P ATOM 18 O1P G A 2 21.817 1.985 4.229 1.00 7.87 O ATOM 19 O2P G A 2 22.977 4.212 4.040 1.00 7.39 O ATOM 20 O5* G A 2 24.292 2.166 4.293 1.00 3.63 O ATOM 21 C5* G A 2 24.437 0.749 4.145 1.00 5.09 C ATOM 22 C4* G A 2 25.199 0.304 5.450 1.00 5.96 C ATOM 23 O4* G A 2 26.497 0.912 5.585 1.00 5.13 O ATOM 24 C3*A G A 2 24.522 0.829 6.765 0.50 3.64 C ATOM 25 C3*B G A 2 24.562 0.380 6.861 0.50 6.10 C ATOM 26 O3*A G A 2 23.457 0.230 7.530 0.50 6.65 O ATOM 27 O3*B G A 2 24.752 -0.901 7.494 0.50 9.38 O ATOM 28 C2*A G A 2 25.196 1.724 7.321 0.50 5.62 C ATOM 29 C2*B G A 2 25.554 1.053 7.919 0.50 6.76 C ATOM 30 C1* G A 2 26.691 1.444 6.926 1.00 5.18 C ATOM 31 N9 G A 2 27.289 2.741 6.879 1.00 4.87 N ATOM 32 C8 G A 2 26.655 3.966 6.879 1.00 8.84 C ATOM 33 N7 G A 2 27.556 5.021 6.845 1.00 5.27 N ATOM 34 C5 G A 2 28.801 4.420 6.838 1.00 4.26 C ATOM 35 C6 G A 2 30.083 4.972 6.866 1.00 5.02 C ATOM 36 O6 G A 2 30.395 6.188 6.908 1.00 4.61 O ATOM 37 N1 G A 2 31.118 4.046 6.916 1.00 3.43 N ATOM 38 C2 G A 2 30.895 2.687 6.957 1.00 4.25 C ATOM 39 N2 G A 2 31.943 1.862 6.883 1.00 4.95 N ATOM 40 N3 G A 2 29.646 2.099 6.953 1.00 3.95 N ATOM 41 C4 G A 2 28.634 3.058 6.993 1.00 3.83 C TER 42 G A 2 ATOM 43 O5* C B 3 39.845 6.253 6.845 1.00 3.93 O ATOM 44 C5* C B 3 40.420 4.963 6.870 1.00 5.50 C ATOM 45 C4* C B 3 39.421 3.792 6.842 1.00 5.97 C ATOM 46 O4* C B 3 38.356 4.037 7.755 1.00 3.58 O ATOM 47 C3* C B 3 38.737 3.698 5.440 1.00 2.27 C ATOM 48 O3* C B 3 39.608 3.000 4.543 1.00 4.10 O ATOM 49 C2* C B 3 37.491 2.833 5.877 1.00 4.78 C ATOM 50 C1* C B 3 37.153 3.420 7.289 1.00 5.35 C ATOM 51 N1 C B 3 36.141 4.404 7.153 1.00 3.96 N ATOM 52 C2 C B 3 34.813 4.013 7.004 1.00 6.35 C ATOM 53 O2 C B 3 34.593 2.812 6.959 1.00 5.01 O ATOM 54 N3 C B 3 33.837 4.968 6.985 1.00 5.88 N ATOM 55 C4 C B 3 34.139 6.295 7.023 1.00 4.09 C ATOM 56 N4 C B 3 33.110 7.127 7.023 1.00 5.46 N ATOM 57 C5 C B 3 35.434 6.754 7.160 1.00 4.18 C ATOM 58 C6 C B 3 36.397 5.763 7.192 1.00 6.57 C ATOM 59 P G B 4 39.467 3.210 2.945 1.00 4.75 P ATOM 60 O1P G B 4 40.528 2.399 2.362 1.00 8.21 O ATOM 61 O2P G B 4 39.312 4.596 2.540 1.00 5.36 O ATOM 62 O5* G B 4 38.040 2.580 2.598 1.00 5.31 O ATOM 63 C5* G B 4 37.810 1.183 2.685 1.00 4.24 C ATOM 64 C4* G B 4 37.097 0.606 1.416 1.00 3.26 C ATOM 65 O4* G B 4 35.887 1.350 1.211 1.00 3.65 O ATOM 66 C3* G B 4 37.935 0.854 0.118 1.00 3.54 C ATOM 67 O3* G B 4 37.534 -0.168 -0.808 1.00 4.35 O ATOM 68 C2* G B 4 37.422 2.191 -0.477 1.00 2.37 C ATOM 69 C1* G B 4 35.937 2.110 -0.005 1.00 2.62 C ATOM 70 N9 G B 4 35.247 3.340 0.190 1.00 2.72 N ATOM 71 C8 G B 4 35.835 4.592 0.230 1.00 3.01 C ATOM 72 N7 G B 4 34.878 5.538 0.361 1.00 3.27 N ATOM 73 C5 G B 4 33.659 4.896 0.322 1.00 3.30 C ATOM 74 C6 G B 4 32.331 5.276 0.186 1.00 4.60 C ATOM 75 O6 G B 4 31.930 6.443 0.346 1.00 3.81 O ATOM 76 N1 G B 4 31.378 4.270 0.238 1.00 3.12 N ATOM 77 C2 G B 4 31.740 2.960 0.240 1.00 2.31 C ATOM 78 N2 G B 4 30.787 2.028 0.166 1.00 3.37 N ATOM 79 N3 G B 4 33.002 2.506 0.191 1.00 2.48 N ATOM 80 C4 G B 4 33.896 3.548 0.233 1.00 1.33 C TER 81 G B 4 HETATM 82 C1 PF 5 34.290 3.986 3.536 1.00 7.46 C HETATM 83 C2 PF 5 35.306 4.842 3.493 1.00 8.80 C HETATM 84 C3 PF 5 34.869 6.175 3.573 1.00 7.89 C HETATM 85 C4 PF 5 33.570 6.546 3.597 1.00 4.59 C HETATM 86 C5 PF 5 28.814 5.620 3.492 1.00 5.45 C HETATM 87 C6 PF 5 27.891 4.670 3.602 1.00 9.71 C HETATM 88 C7 PF 5 28.059 3.291 3.647 1.00 9.27 C HETATM 89 C8 PF 5 29.327 2.929 3.562 1.00 9.30 C HETATM 90 C9 PF 5 31.822 3.374 3.660 1.00 4.43 C HETATM 91 N10 PF 5 31.227 5.915 3.525 1.00 5.42 N HETATM 92 C11 PF 5 32.565 5.558 3.651 1.00 6.11 C HETATM 93 C12 PF 5 30.474 3.745 3.682 1.00 5.46 C HETATM 94 C13 PF 5 32.923 4.212 3.641 1.00 7.12 C HETATM 95 C14 PF 5 30.109 5.102 3.566 1.00 5.19 C HETATM 96 N15 PF 5 35.943 7.009 3.594 1.00 13.16 N HETATM 97 N16 PF 5 26.626 5.082 3.496 1.00 10.99 N HETATM 98 C1 PF 6 33.587 3.458 10.272 1.00 7.05 C HETATM 99 C2 PF 6 34.823 3.953 10.312 1.00 6.78 C HETATM 100 C3 PF 6 34.570 5.321 10.401 1.00 6.97 C HETATM 101 C4 PF 6 33.468 6.061 10.380 1.00 6.01 C HETATM 102 C5 PF 6 28.653 5.810 10.233 1.00 6.39 C HETATM 103 C6 PF 6 27.526 5.079 10.096 1.00 7.34 C HETATM 104 C7 PF 6 27.480 3.662 10.197 1.00 6.46 C HETATM 105 C8 PF 6 28.670 3.074 10.179 1.00 5.70 C HETATM 106 C9 PF 6 31.141 3.128 10.304 1.00 5.57 C HETATM 107 N10 PF 6 31.043 5.918 10.291 1.00 6.35 N HETATM 108 C11 PF 6 32.269 5.330 10.362 1.00 5.01 C HETATM 109 C12 PF 6 29.889 3.763 10.218 1.00 4.90 C HETATM 110 C13 PF 6 32.256 3.930 10.337 1.00 6.58 C HETATM 111 C14 PF 6 29.896 5.164 10.221 1.00 6.24 C HETATM 112 N15 PF 6 35.759 5.940 10.292 1.00 10.31 N HETATM 113 N16 PF 6 26.317 5.690 10.098 1.00 11.08 N HETATM 114 O HOH 7 16.434 11.178 14.605 0.50 7.89 O HETATM 115 O HOH 8 25.255 9.879 13.001 1.00 14.16 O HETATM 116 O HOH 9 27.010 7.809 20.287 1.00 10.26 O HETATM 117 O HOH 10 18.514 10.597 21.406 1.00 14.50 O HETATM 118 O HOH 11 17.755 11.044 23.839 1.00 10.87 O HETATM 119 O HOH 12 30.458 13.973 13.089 1.00 9.95 O HETATM 120 O HOH 13 28.499 12.387 20.476 1.00 18.98 O HETATM 121 O HOH 14 26.458 8.784 9.547 1.00 10.67 O HETATM 122 O HOH 15 26.511 12.904 16.494 1.00 13.54 O HETATM 123 O HOH 16 22.254 6.396 15.954 1.00 7.17 O HETATM 124 O HOH 17 30.918 8.739 9.817 1.00 17.06 O HETATM 125 O HOH 18 25.738 15.432 17.537 1.00 16.07 O HETATM 126 O HOH 19 30.787 8.699 17.165 1.00 14.51 O HETATM 127 O HOH 20 27.970 9.989 13.246 1.00 14.91 O HETATM 128 O HOH 21 26.241 7.930 17.268 1.00 19.74 O HETATM 129 O HOH 22 23.569 8.705 16.548 1.00 14.33 O HETATM 130 O HOH 23 28.976 12.211 14.808 1.00 17.31 O HETATM 131 O HOH 24 30.027 13.385 10.391 1.00 13.40 O HETATM 132 O HOH 25 19.181 10.688 18.160 1.00 25.41 O HETATM 133 O HOH 26 29.672 8.806 20.109 1.00 16.02 O HETATM 134 O HOH 27 21.239 10.624 16.884 1.00 25.78 O HETATM 135 O HOH 28 24.463 11.357 15.370 1.00 8.96 O HETATM 136 O HOH 29 28.068 9.119 16.665 1.00 21.87 O HETATM 137 O HOH 30 33.074 13.315 14.223 1.00 17.75 O HETATM 138 O HOH 31 28.394 10.413 10.629 1.00 18.22 O HETATM 139 O HOH 32 16.433 11.178 17.472 0.50 26.32 O HETATM 140 O HOH 33 31.657 12.119 20.253 1.00 31.46 O HETATM 141 O HOH 34 27.822 11.270 17.762 1.00 26.32 O HETATM 142 O HOH 35 30.915 9.899 11.948 1.00 35.86 O HETATM 143 O HOH 36 32.062 12.334 9.680 1.00 25.47 O HETATM 144 O HOH 37 32.515 10.454 17.518 0.50 21.79 O HETATM 145 O HOH 38 30.964 11.958 16.837 0.50 20.27 O CONECT 82 83 94 CONECT 83 82 84 CONECT 84 83 85 96 CONECT 85 84 92 CONECT 86 87 95 CONECT 87 86 88 97 CONECT 88 87 89 CONECT 89 88 93 CONECT 90 93 94 CONECT 91 92 95 CONECT 92 85 91 94 CONECT 93 89 90 95 CONECT 94 82 90 92 CONECT 95 86 91 93 CONECT 96 84 CONECT 97 87 CONECT 98 99 110 CONECT 99 98 100 CONECT 100 99 101 112 CONECT 101 100 108 CONECT 102 103 111 CONECT 103 102 104 113 CONECT 104 103 105 CONECT 105 104 109 CONECT 106 109 110 CONECT 107 108 111 CONECT 108 101 107 110 CONECT 109 105 106 111 CONECT 110 98 106 108 CONECT 111 102 107 109 CONECT 112 100 CONECT 113 103 MASTER 189 0 2 0 0 0 0 6 143 2 32 2 END