HEADER DEOXYRIBONUCLEIC ACID 15-JUL-91 28DN 28DN 2 COMPND /DNA$ (5'-$D(*GP*TP*AP*CP*GP*TP*AP*C)-3') 28DN 3 SOURCE SYNTHETIC /DNA$ 28DN 4 AUTHOR C.COURSEILLE,A.DAUTANT,M.HOSPITAL,B.LANGLOIS D'*ESTAINTOT, 28DN 5 AUTHOR 2 G.PRECIGOUX,D.MOLKO,R.TEOULE 28DN 6 REVDAT 1 15-JUL-91 28DN 0 28DN 7 JRNL AUTH C.COURSEILLE,A.DAUTANT,M.HOSPITAL, 28DN 8 JRNL AUTH 2 B.LANGLOIS D'*ESTAINTOT,G.PRECIGOUX,D.MOLKO, 28DN 9 JRNL AUTH 3 R.TEOULE 28DN 10 JRNL TITL CRYSTAL STRUCTURE ANALYSIS OF AN /A(DNA$) OCTAMER 28DN 11 JRNL TITL 2 $D(/GTACGTAC$) 28DN 12 JRNL REF ACTA CRYSTALLOGR.,SECT.A V. 46 9 1990 28DN 13 JRNL REF 2 (FAST COMMUNICATION) 28DN 14 JRNL REFN ASTM ACACEQ DK ISSN 0108-7673 621 28DN 15 REMARK 1 28DN 16 REMARK 2 28DN 17 REMARK 2 RESOLUTION. 2.4 ANGSTROMS. 28DN 18 REMARK 3 28DN 19 REMARK 3 REFINEMENT. BY THE MOLECULAR DYNAMICS PROCEDURE OF A. 28DN 20 REMARK 3 BRUENGER, J. KURIYAN, AND M. KARPLUS (PROGRAM "XPLOR"). 28DN 21 REMARK 3 THE R VALUE IS 0.170 FOR 973 UNIQUE REFLECTIONS WITH 28DN 22 REMARK 3 I > SIGMA (I). THE INITIAL MODEL WAS BASED ON 28DN 23 REMARK 3 $D(/CTCTAGAG$)(HUNTER, LANGLOIS D'ESTAINTOT). 28DN 24 REMARK 4 28DN 25 REMARK 4 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS 28DN 26 REMARK 4 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE MOIETY RATHER 28DN 27 REMARK 4 THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING OXYGEN 28DN 28 REMARK 4 ATOM IS LABELLED O4* INSTEAD OF O1*. 28DN 29 SEQRES 1 A 8 G T A C G T A C 28DN 30 FORMUL 2 HOH *56(H2 O1) 28DN 31 CRYST1 42.500 42.500 24.790 90.00 90.00 90.00 P 43 21 2 8 28DN 32 ORIGX1 1.000000 0.000000 0.000000 0.00000 28DN 33 ORIGX2 0.000000 1.000000 0.000000 0.00000 28DN 34 ORIGX3 0.000000 0.000000 1.000000 0.00000 28DN 35 SCALE1 0.023529 0.000000 0.000000 0.00000 28DN 36 SCALE2 0.000000 0.023529 0.000000 0.00000 28DN 37 SCALE3 0.000000 0.000000 0.040339 0.00000 28DN 38 ATOM 5 O5* G A 1 7.092 -1.991 -5.035 1.00 3.55 28DN 39 ATOM 6 C5* G A 1 6.854 -3.359 -4.645 1.00 4.21 28DN 40 ATOM 7 C4* G A 1 8.104 -4.156 -4.246 1.00 4.70 28DN 41 ATOM 8 O4* G A 1 9.233 -3.833 -5.053 1.00 4.87 28DN 42 ATOM 9 C3* G A 1 8.513 -3.863 -2.801 1.00 5.06 28DN 43 ATOM 10 O3* G A 1 7.687 -2.872 -2.145 1.00 5.32 28DN 44 ATOM 11 C2* G A 1 10.006 -3.477 -2.855 1.00 4.88 28DN 45 ATOM 12 C1* G A 1 10.471 -3.656 -4.314 1.00 4.79 28DN 46 ATOM 13 N9 G A 1 11.115 -2.406 -4.815 1.00 4.58 28DN 47 ATOM 14 C8 G A 1 10.464 -1.415 -5.472 1.00 4.06 28DN 48 ATOM 15 N7 G A 1 11.197 -0.366 -5.689 1.00 5.12 28DN 49 ATOM 16 C5 G A 1 12.432 -0.645 -5.130 1.00 5.00 28DN 50 ATOM 17 C6 G A 1 13.625 0.134 -5.091 1.00 5.40 28DN 51 ATOM 18 O6 G A 1 13.825 1.279 -5.483 1.00 6.06 28DN 52 ATOM 19 N1 G A 1 14.650 -0.515 -4.518 1.00 5.75 28DN 53 ATOM 20 C2 G A 1 14.580 -1.788 -4.011 1.00 5.58 28DN 54 ATOM 21 N2 G A 1 15.685 -2.230 -3.420 1.00 5.93 28DN 55 ATOM 22 N3 G A 1 13.475 -2.546 -4.057 1.00 5.23 28DN 56 ATOM 23 C4 G A 1 12.414 -1.921 -4.629 1.00 4.88 28DN 57 ATOM 24 P T A 2 7.736 -2.608 -0.578 1.00 5.49 28DN 58 ATOM 25 O1P T A 2 7.396 -1.225 -0.218 1.00 5.85 28DN 59 ATOM 26 O2P T A 2 6.851 -3.646 -0.009 1.00 6.30 28DN 60 ATOM 27 O5* T A 2 9.287 -2.815 -0.214 1.00 5.61 28DN 61 ATOM 28 C5* T A 2 9.569 -2.712 1.170 1.00 5.16 28DN 62 ATOM 29 C4* T A 2 11.063 -2.735 1.337 1.00 5.53 28DN 63 ATOM 30 O4* T A 2 11.757 -2.668 0.098 1.00 5.35 28DN 64 ATOM 31 C3* T A 2 11.447 -1.402 1.926 1.00 6.00 28DN 65 ATOM 32 O3* T A 2 11.432 -1.562 3.316 1.00 6.66 28DN 66 ATOM 33 C2* T A 2 12.927 -1.312 1.580 1.00 5.57 28DN 67 ATOM 34 C1* T A 2 12.810 -1.676 0.116 1.00 5.05 28DN 68 ATOM 35 N1 T A 2 12.492 -0.457 -0.667 1.00 4.38 28DN 69 ATOM 36 C2 T A 2 13.496 0.468 -0.796 1.00 4.05 28DN 70 ATOM 37 O2 T A 2 14.652 0.117 -0.672 1.00 3.79 28DN 71 ATOM 38 N3 T A 2 13.223 1.535 -1.559 1.00 4.18 28DN 72 ATOM 39 C4 T A 2 12.161 1.799 -2.350 1.00 4.34 28DN 73 ATOM 40 O4 T A 2 12.061 2.875 -2.957 1.00 4.87 28DN 74 ATOM 41 C5 T A 2 11.173 0.768 -2.346 1.00 4.14 28DN 75 ATOM 42 C5M T A 2 9.772 1.118 -2.815 1.00 4.03 28DN 76 ATOM 43 C6 T A 2 11.426 -0.407 -1.532 1.00 4.50 28DN 77 ATOM 44 P A A 3 10.864 -0.484 4.316 1.00 7.24 28DN 78 ATOM 45 O1P A A 3 10.171 0.581 3.577 1.00 7.14 28DN 79 ATOM 46 O2P A A 3 10.130 -1.235 5.354 1.00 7.36 28DN 80 ATOM 47 O5* A A 3 12.187 0.156 4.975 1.00 7.35 28DN 81 ATOM 48 C5* A A 3 13.216 0.350 4.018 1.00 7.13 28DN 82 ATOM 49 C4* A A 3 14.468 0.868 4.730 1.00 6.78 28DN 83 ATOM 50 O4* A A 3 15.333 1.144 3.622 1.00 6.75 28DN 84 ATOM 51 C3* A A 3 14.155 2.214 5.337 1.00 6.60 28DN 85 ATOM 52 O3* A A 3 14.122 2.360 6.766 1.00 6.98 28DN 86 ATOM 53 C2* A A 3 15.280 3.081 4.812 1.00 6.56 28DN 87 ATOM 54 C1* A A 3 15.441 2.549 3.393 1.00 6.28 28DN 88 ATOM 55 N9 A A 3 14.434 3.079 2.437 1.00 5.49 28DN 89 ATOM 56 C8 A A 3 13.115 2.733 2.245 1.00 5.59 28DN 90 ATOM 57 N7 A A 3 12.527 3.350 1.252 1.00 5.17 28DN 91 ATOM 58 C5 A A 3 13.542 4.147 0.725 1.00 4.94 28DN 92 ATOM 59 C6 A A 3 13.539 5.186 -0.205 1.00 4.83 28DN 93 ATOM 60 N6 A A 3 12.600 5.432 -1.130 1.00 4.69 28DN 94 ATOM 61 N1 A A 3 14.614 5.977 -0.258 1.00 4.94 28DN 95 ATOM 62 C2 A A 3 15.639 5.751 0.531 1.00 4.56 28DN 96 ATOM 63 N3 A A 3 15.780 4.799 1.431 1.00 4.99 28DN 97 ATOM 64 C4 A A 3 14.673 4.037 1.486 1.00 5.04 28DN 98 ATOM 65 P C A 4 13.506 3.699 7.417 1.00 5.93 28DN 99 ATOM 66 O1P C A 4 12.114 3.846 6.959 1.00 5.76 28DN 100 ATOM 67 O2P C A 4 13.800 3.610 8.859 1.00 7.07 28DN 101 ATOM 68 O5* C A 4 14.301 4.949 6.799 1.00 5.79 28DN 102 ATOM 69 C5* C A 4 15.575 5.238 7.350 1.00 5.10 28DN 103 ATOM 70 C4* C A 4 16.011 6.507 6.615 1.00 4.83 28DN 104 ATOM 71 O4* C A 4 15.658 6.438 5.235 1.00 4.52 28DN 105 ATOM 72 C3* C A 4 14.983 7.595 6.860 1.00 5.20 28DN 106 ATOM 73 O3* C A 4 15.171 8.241 8.096 1.00 5.66 28DN 107 ATOM 74 C2* C A 4 15.284 8.612 5.768 1.00 4.73 28DN 108 ATOM 75 C1* C A 4 15.488 7.717 4.578 1.00 3.79 28DN 109 ATOM 76 N1 C A 4 14.269 7.692 3.755 1.00 2.79 28DN 110 ATOM 77 C2 C A 4 14.190 8.410 2.564 1.00 2.09 28DN 111 ATOM 78 O2 C A 4 14.875 9.400 2.431 1.00 2.00 28DN 112 ATOM 79 N3 C A 4 13.074 8.316 1.793 1.00 2.00 28DN 113 ATOM 80 C4 C A 4 12.071 7.512 2.173 1.00 2.00 28DN 114 ATOM 81 N4 C A 4 11.047 7.324 1.355 1.00 2.00 28DN 115 ATOM 82 C5 C A 4 12.317 6.517 3.170 1.00 2.57 28DN 116 ATOM 83 C6 C A 4 13.287 6.813 4.080 1.00 2.81 28DN 117 ATOM 84 P G A 5 14.357 9.523 8.572 1.00 6.27 28DN 118 ATOM 85 O1P G A 5 12.920 9.237 8.497 1.00 5.95 28DN 119 ATOM 86 O2P G A 5 14.995 9.878 9.867 1.00 6.91 28DN 120 ATOM 87 O5* G A 5 14.749 10.720 7.584 1.00 6.03 28DN 121 ATOM 88 C5* G A 5 13.753 11.736 7.474 1.00 4.92 28DN 122 ATOM 89 C4* G A 5 14.330 12.723 6.456 1.00 3.93 28DN 123 ATOM 90 O4* G A 5 14.336 12.013 5.229 1.00 3.02 28DN 124 ATOM 91 C3* G A 5 13.334 13.843 6.255 1.00 4.06 28DN 125 ATOM 92 O3* G A 5 13.639 15.033 6.957 1.00 4.74 28DN 126 ATOM 93 C2* G A 5 13.344 14.096 4.760 1.00 3.27 28DN 127 ATOM 94 C1* G A 5 13.575 12.682 4.222 1.00 2.99 28DN 128 ATOM 95 N9 G A 5 12.380 11.939 3.704 1.00 2.30 28DN 129 ATOM 96 C8 G A 5 11.784 10.818 4.208 1.00 2.06 28DN 130 ATOM 97 N7 G A 5 10.772 10.393 3.505 1.00 2.00 28DN 131 ATOM 98 C5 G A 5 10.675 11.299 2.462 1.00 2.00 28DN 132 ATOM 99 C6 G A 5 9.763 11.334 1.378 1.00 2.15 28DN 133 ATOM 100 O6 G A 5 8.877 10.504 1.104 1.00 2.30 28DN 134 ATOM 101 N1 G A 5 10.001 12.360 0.544 1.00 2.00 28DN 135 ATOM 102 C2 G A 5 11.023 13.270 0.678 1.00 2.04 28DN 136 ATOM 103 N2 G A 5 11.144 14.171 -0.306 1.00 2.00 28DN 137 ATOM 104 N3 G A 5 11.889 13.252 1.701 1.00 2.00 28DN 138 ATOM 105 C4 G A 5 11.657 12.235 2.561 1.00 2.00 28DN 139 ATOM 106 P T A 6 12.602 16.191 7.306 1.00 4.98 28DN 140 ATOM 107 O1P T A 6 11.405 15.593 7.925 1.00 5.13 28DN 141 ATOM 108 O2P T A 6 13.424 17.139 8.067 1.00 4.61 28DN 142 ATOM 109 O5* T A 6 12.111 16.907 5.959 1.00 5.21 28DN 143 ATOM 110 C5* T A 6 13.071 17.832 5.422 1.00 5.57 28DN 144 ATOM 111 C4* T A 6 12.495 18.399 4.109 1.00 6.06 28DN 145 ATOM 112 O4* T A 6 12.309 17.307 3.172 1.00 5.89 28DN 146 ATOM 113 C3* T A 6 11.096 18.922 4.388 1.00 6.23 28DN 147 ATOM 114 O3* T A 6 10.942 20.320 4.680 1.00 6.45 28DN 148 ATOM 115 C2* T A 6 10.437 18.720 3.031 1.00 6.11 28DN 149 ATOM 116 C1* T A 6 11.048 17.426 2.528 1.00 5.59 28DN 150 ATOM 117 N1 T A 6 10.094 16.361 2.809 1.00 5.53 28DN 151 ATOM 118 C2 T A 6 9.056 16.268 1.910 1.00 5.67 28DN 152 ATOM 119 O2 T A 6 9.025 17.026 0.953 1.00 6.09 28DN 153 ATOM 120 N3 T A 6 8.130 15.313 2.089 1.00 5.26 28DN 154 ATOM 121 C4 T A 6 8.139 14.410 3.065 1.00 5.32 28DN 155 ATOM 122 O4 T A 6 7.359 13.475 3.111 1.00 5.04 28DN 156 ATOM 123 C5 T A 6 9.214 14.580 4.023 1.00 5.25 28DN 157 ATOM 124 C5M T A 6 9.241 13.656 5.234 1.00 5.17 28DN 158 ATOM 125 C6 T A 6 10.164 15.525 3.880 1.00 5.40 28DN 159 ATOM 126 P A A 7 9.604 20.835 5.398 1.00 6.54 28DN 160 ATOM 127 O1P A A 7 9.296 19.880 6.480 1.00 7.14 28DN 161 ATOM 128 O2P A A 7 9.824 22.234 5.788 1.00 7.93 28DN 162 ATOM 129 O5* A A 7 8.349 20.831 4.401 1.00 6.23 28DN 163 ATOM 130 C5* A A 7 8.247 22.005 3.598 1.00 5.59 28DN 164 ATOM 131 C4* A A 7 7.124 21.737 2.583 1.00 4.95 28DN 165 ATOM 132 O4* A A 7 7.122 20.359 2.175 1.00 4.51 28DN 166 ATOM 133 C3* A A 7 5.829 21.878 3.314 1.00 5.13 28DN 167 ATOM 134 O3* A A 7 5.358 23.215 3.361 1.00 5.90 28DN 168 ATOM 135 C2* A A 7 4.891 20.949 2.544 1.00 4.80 28DN 169 ATOM 136 C1* A A 7 5.815 19.861 1.976 1.00 4.04 28DN 170 ATOM 137 N9 A A 7 5.710 18.560 2.662 1.00 3.70 28DN 171 ATOM 138 C8 A A 7 6.489 18.064 3.674 1.00 3.12 28DN 172 ATOM 139 N7 A A 7 6.173 16.843 4.004 1.00 3.39 28DN 173 ATOM 140 C5 A A 7 5.123 16.503 3.172 1.00 2.95 28DN 174 ATOM 141 C6 A A 7 4.274 15.411 3.124 1.00 3.49 28DN 175 ATOM 142 N6 A A 7 4.364 14.322 3.893 1.00 4.01 28DN 176 ATOM 143 N1 A A 7 3.246 15.479 2.283 1.00 3.52 28DN 177 ATOM 144 C2 A A 7 3.078 16.545 1.533 1.00 3.21 28DN 178 ATOM 145 N3 A A 7 3.806 17.635 1.487 1.00 3.31 28DN 179 ATOM 146 C4 A A 7 4.826 17.541 2.355 1.00 3.30 28DN 180 ATOM 147 P C A 8 4.297 23.633 4.463 1.00 6.26 28DN 181 ATOM 148 O1P C A 8 4.388 22.566 5.463 1.00 7.02 28DN 182 ATOM 149 O2P C A 8 4.596 25.024 4.795 1.00 7.16 28DN 183 ATOM 150 O5* C A 8 2.782 23.591 3.928 1.00 6.91 28DN 184 ATOM 151 C5* C A 8 2.714 23.003 2.636 1.00 7.47 28DN 185 ATOM 152 C4* C A 8 1.335 22.466 2.240 1.00 7.56 28DN 186 ATOM 153 O4* C A 8 1.512 21.050 2.078 1.00 7.88 28DN 187 ATOM 154 C3* C A 8 0.202 22.713 3.226 1.00 7.68 28DN 188 ATOM 155 O3* C A 8 -1.016 22.993 2.517 1.00 8.71 28DN 189 ATOM 156 C2* C A 8 -0.142 21.351 3.811 1.00 7.30 28DN 190 ATOM 157 C1* C A 8 0.578 20.344 2.920 1.00 7.02 28DN 191 ATOM 158 N1 C A 8 1.201 19.313 3.774 1.00 6.35 28DN 192 ATOM 159 C2 C A 8 0.545 18.110 3.810 1.00 6.33 28DN 193 ATOM 160 O2 C A 8 -0.419 17.929 3.065 1.00 6.63 28DN 194 ATOM 161 N3 C A 8 0.999 17.161 4.663 1.00 6.21 28DN 195 ATOM 162 C4 C A 8 2.099 17.371 5.405 1.00 5.76 28DN 196 ATOM 163 N4 C A 8 2.542 16.397 6.197 1.00 5.78 28DN 197 ATOM 164 C5 C A 8 2.820 18.591 5.333 1.00 5.63 28DN 198 ATOM 165 C6 C A 8 2.315 19.537 4.518 1.00 5.89 28DN 199 TER 166 C A 8 28DN 200 HETATM 167 O HOH 1 7.552 1.342 0.758 1.00 28.32 28DN 201 HETATM 168 O HOH 2 9.441 24.889 2.270 1.00 27.12 28DN 202 HETATM 169 O HOH 3 1.873 27.697 4.815 1.00 36.38 28DN 203 HETATM 170 O HOH 4 9.151 16.552 10.404 1.00 31.92 28DN 204 HETATM 171 O HOH 5 10.753 6.462 6.281 1.00 20.91 28DN 205 HETATM 172 O HOH 6 14.060 21.305 7.920 1.00 28.63 28DN 206 HETATM 173 O HOH 7 4.155 0.479 -8.513 1.00 68.56 28DN 207 HETATM 174 O HOH 8 4.552 27.672 7.336 1.00 38.75 28DN 208 HETATM 175 O HOH 9 16.334 12.601 10.508 1.00 9.96 28DN 209 HETATM 176 O HOH 10 6.398 1.484 7.086 1.00 49.51 28DN 210 HETATM 177 O HOH 11 5.899 3.333 0.825 1.00 14.62 28DN 211 HETATM 178 O HOH 12 9.491 7.969 11.162 1.00 18.41 28DN 212 HETATM 179 O HOH 13 11.357 12.505 11.236 1.00 18.71 28DN 213 HETATM 180 O HOH 14 6.084 -1.653 4.187 1.00 35.38 28DN 214 HETATM 181 O HOH 15 13.098 3.771 11.457 1.00 5.82 28DN 215 HETATM 182 O HOH 16 5.337 20.824 7.227 1.00 20.69 28DN 216 HETATM 183 O HOH 17 16.307 20.732 7.216 1.00 31.39 28DN 217 HETATM 184 O HOH 18 11.105 19.013 9.819 1.00 4.52 28DN 218 HETATM 185 O HOH 19 10.856 24.821 8.023 1.00 16.53 28DN 219 HETATM 186 O HOH 20 3.021 3.266 -6.468 1.00 79.19 28DN 220 HETATM 187 O HOH 21 13.724 23.376 5.263 1.00 89.51 28DN 221 HETATM 188 O HOH 22 14.443 10.909 12.112 1.00 50.31 28DN 222 HETATM 189 O HOH 23 14.371 26.611 3.421 1.00 48.35 28DN 223 HETATM 190 O HOH 24 -0.393 -0.836 -3.249 1.00 57.44 28DN 224 HETATM 191 O HOH 25 7.866 5.368 -7.386 1.00 28.56 28DN 225 HETATM 192 O HOH 26 9.033 1.788 8.084 1.00 26.26 28DN 226 HETATM 193 O HOH 27 9.077 4.787 7.754 1.00 26.22 28DN 227 HETATM 194 O HOH 28 13.389 6.072 11.172 1.00 13.11 28DN 228 HETATM 195 O HOH 29 7.267 12.989 9.336 1.00 29.75 28DN 229 HETATM 196 O HOH 30 7.314 6.417 4.177 1.00 39.72 28DN 230 HETATM 197 O HOH 31 16.529 16.517 9.056 1.00 22.86 28DN 231 HETATM 198 O HOH 32 7.045 10.587 4.602 1.00 29.64 28DN 232 HETATM 199 O HOH 33 2.981 -0.696 1.367 1.00 20.76 28DN 233 HETATM 200 O HOH 34 4.841 1.733 5.067 1.00 29.17 28DN 234 HETATM 201 O HOH 35 9.100 3.518 0.595 1.00 23.71 28DN 235 HETATM 202 O HOH 36 18.875 18.875 12.392 0.50 36.95 28DN 236 HETATM 203 O HOH 37 10.813 24.942 4.864 1.00 51.73 28DN 237 HETATM 204 O HOH 38 10.319 3.339 -6.665 1.00 64.67 28DN 238 HETATM 205 O HOH 39 6.724 -1.634 -7.434 1.00 17.61 28DN 239 HETATM 206 O HOH 40 9.643 10.531 8.071 1.00 22.77 28DN 240 HETATM 207 O HOH 41 -1.516 17.668 0.367 1.00 14.92 28DN 241 HETATM 208 O HOH 42 16.613 25.886 6.197 0.50 56.51 28DN 242 HETATM 209 O HOH 43 16.847 19.143 11.120 1.00 32.00 28DN 243 HETATM 210 O HOH 44 14.819 14.819 12.394 0.50 41.61 28DN 244 HETATM 211 O HOH 45 4.170 0.808 -2.669 1.00 52.03 28DN 245 HETATM 212 O HOH 46 7.571 8.860 6.859 1.00 56.89 28DN 246 HETATM 213 O HOH 47 -1.047 25.801 3.579 1.00 27.54 28DN 247 HETATM 214 O HOH 48 8.950 20.154 9.798 1.00 12.56 28DN 248 HETATM 215 O HOH 49 7.049 16.232 7.935 1.00 35.87 28DN 249 HETATM 216 O HOH 50 -2.648 22.021 1.033 1.00 20.13 28DN 250 HETATM 217 O HOH 51 6.978 8.328 2.209 1.00 32.08 28DN 251 HETATM 218 O HOH 52 6.943 6.940 12.385 0.50 39.84 28DN 252 HETATM 219 O HOH 53 18.477 23.295 4.359 1.00 37.17 28DN 253 HETATM 220 O HOH 54 -4.653 23.631 3.237 1.00 37.25 28DN 254 HETATM 221 O HOH 55 2.541 -1.401 -3.581 1.00 51.12 28DN 255 HETATM 222 O HOH 56 6.441 3.961 -3.633 1.00 50.54 28DN 256 MASTER 14 0 0 0 0 0 0 6 217 1 0 1 28DN 257 END 28DN 258 .