# -------------------------------------------------------------------------- # # Example CIF for a B type DNA structure with two chemically identical # strands in the asymmetric unit This example is compliant with # the Macromolecular CIF Dictionary (cif_mm.dic) version 0.9.01. # # Prepared by: Anke Gelbin, John Westbrook and Helen Berman # Nucleic Acid Database Project # Rutgers University # e-mail: ndbadmin@ndbserver.rutgers.edu # www: http://ndbserver.rutgers.edu # #--------------------------------------------------------------------------- data_BDL001 ############### ## ENTRY ## ############### _entry.id BDL001 ############### ## ATOM_SITE ## ############### loop_ _atom_site.id _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.label_entity_id _atom_site.label_seq_id 1 O5* C A 1 18.935 34.195 25.617 1.00 64.35 1 1 2 C5* C A 1 19.130 33.921 24.219 1.00 44.69 1 1 3 C4* C A 1 19.961 32.668 24.100 1.00 31.28 1 1 4 O4* C A 1 19.360 31.583 24.852 1.00 37.45 1 1 5 C3* C A 1 20.172 32.122 22.694 1.00 46.72 1 1 6 O3* C A 1 21.350 31.325 22.681 1.00 48.89 1 1 7 C2* C A 1 18.948 31.223 22.647 1.00 30.88 1 1 8 C1* C A 1 19.231 30.482 23.944 1.00 36.58 1 1 9 N1 C A 1 18.070 29.661 24.380 1.00 40.51 1 1 10 C2 C A 1 18.224 28.454 25.015 1.00 16.62 1 1 11 O2 C A 1 19.360 28.014 25.214 1.00 27.75 1 1 12 N3 C A 1 17.143 27.761 25.377 1.00 20.55 1 1 13 C4 C A 1 15.917 28.226 25.120 1.00 34.72 1 1 14 N4 C A 1 14.828 27.477 25.444 1.00 40.31 1 1 15 C5 C A 1 15.719 29.442 24.471 1.00 30.78 1 1 16 C6 C A 1 16.843 30.171 24.101 1.00 25.90 1 1 17 P G A 2 22.409 31.286 21.483 1.00 58.85 1 2 18 O1P G A 2 21.822 31.459 20.139 1.00 78.33 1 2 19 O2P G A 2 23.536 32.157 21.851 1.00 57.82 1 2 20 O5* G A 2 22.840 29.751 21.498 1.00 40.36 1 2 21 C5* G A 2 23.543 29.175 22.594 1.00 47.19 1 2 22 C4* G A 2 23.494 27.709 22.279 1.00 47.81 1 2 23 O4* G A 2 22.193 27.252 22.674 1.00 38.76 1 2 24 C3* G A 2 23.693 27.325 20.807 1.00 28.58 1 2 25 O3* G A 2 24.723 26.320 20.653 1.00 40.44 1 2 26 C2* G A 2 22.273 26.885 20.416 1.00 21.14 1 2 27 C1* G A 2 21.721 26.304 21.716 1.00 33.95 1 2 28 N9 G A 2 20.237 26.470 21.780 1.00 34.00 1 2 29 C8 G A 2 19.526 27.584 21.429 1.00 36.47 1 2 30 N7 G A 2 18.207 27.455 21.636 1.00 32.37 1 2 31 C5 G A 2 18.083 26.212 22.142 1.00 15.06 1 2 32 C6 G A 2 16.904 25.525 22.545 1.00 11.88 1 2 33 O6 G A 2 15.739 25.916 22.518 1.00 21.30 1 2 34 N1 G A 2 17.197 24.279 23.037 1.00 15.44 1 2 35 C2 G A 2 18.434 23.717 23.155 1.00 9.63 1 2 36 N2 G A 2 18.508 22.456 23.668 1.00 16.69 1 2 37 N3 G A 2 19.537 24.360 22.770 1.00 30.98 1 2 38 C4 G A 2 19.290 25.594 22.274 1.00 18.56 1 2 39 P C A 3 25.064 25.621 19.252 1.00 44.67 1 3 40 O1P C A 3 24.559 26.412 18.115 1.00 57.79 1 3 41 O2P C A 3 26.506 25.316 19.220 1.00 53.89 1 3 42 O5* C A 3 24.260 24.246 19.327 1.00 35.42 1 3 43 C5* C A 3 24.584 23.285 20.335 1.00 45.75 1 3 44 C4* C A 3 23.523 22.233 20.245 1.00 43.02 1 3 45 O4* C A 3 22.256 22.844 20.453 1.00 36.85 1 3 46 C3* C A 3 23.424 21.557 18.903 1.00 40.14 1 3 47 O3* C A 3 24.121 20.309 18.928 1.00 49.62 1 3 48 C2* C A 3 21.930 21.406 18.661 1.00 53.79 1 3 49 C1* C A 3 21.278 21.966 19.909 1.00 22.18 1 3 50 N1 C A 3 20.196 22.889 19.521 1.00 25.44 1 3 51 C2 C A 3 18.909 22.584 19.816 1.00 19.81 1 3 52 O2 C A 3 18.685 21.512 20.382 1.00 29.92 1 3 53 N3 C A 3 17.935 23.447 19.502 1.00 21.59 1 3 54 C4 C A 3 18.217 24.603 18.897 1.00 14.01 1 3 55 N4 C A 3 17.221 25.499 18.629 1.00 26.88 1 3 56 C5 C A 3 19.526 24.945 18.571 1.00 27.59 1 3 57 C6 C A 3 20.537 24.048 18.899 1.00 27.05 1 3 58 P G A 4 24.249 19.412 17.617 1.00 44.54 1 4 59 O1P G A 4 24.208 20.296 16.440 1.00 37.36 1 4 60 O2P G A 4 25.420 18.535 17.765 1.00 61.90 1 4 61 O5* G A 4 22.931 18.537 17.670 1.00 32.01 1 4 62 C5* G A 4 22.714 17.625 18.753 1.00 37.89 1 4 63 C4* G A 4 21.393 16.960 18.505 1.00 53.00 1 4 64 O4* G A 4 20.353 17.952 18.496 1.00 38.79 1 4 65 C3* G A 4 21.264 16.229 17.176 1.00 56.72 1 4 66 O3* G A 4 20.284 15.214 17.238 1.00 64.12 1 4 67 C2* G A 4 20.793 17.368 16.288 1.00 40.81 1 4 68 C1* G A 4 19.716 17.901 17.218 1.00 30.52 1 4 69 N9 G A 4 19.305 19.281 16.869 1.00 28.53 1 4 70 C8 G A 4 20.017 20.263 16.232 1.00 27.82 1 4 71 N7 G A 4 19.313 21.394 16.077 1.00 28.01 1 4 72 C5 G A 4 18.121 21.100 16.635 1.00 23.22 1 4 73 C6 G A 4 16.952 21.904 16.749 1.00 29.21 1 4 74 O6 G A 4 16.769 23.057 16.368 1.00 38.58 1 4 75 N1 G A 4 15.933 21.214 17.352 1.00 27.94 1 4 76 C2 G A 4 15.972 19.930 17.816 1.00 23.44 1 4 77 N2 G A 4 14.831 19.416 18.353 1.00 42.64 1 4 78 N3 G A 4 17.068 19.179 17.717 1.00 21.56 1 4 79 C4 G A 4 18.084 19.825 17.121 1.00 23.44 1 4 80 P A A 5 20.356 13.969 16.245 1.00 57.01 1 5 81 O1P A A 5 20.837 14.423 14.910 1.00 51.96 1 5 82 O2P A A 5 21.116 12.891 16.892 1.00 58.59 1 5 83 O5* A A 5 18.810 13.581 16.161 1.00 47.12 1 5 84 C5* A A 5 18.015 13.569 17.362 1.00 47.67 1 5 85 C4* A A 5 16.672 14.088 16.957 1.00 64.79 1 5 86 O4* A A 5 16.842 15.447 16.561 1.00 47.60 1 5 87 C3* A A 5 16.019 13.393 15.764 1.00 51.50 1 5 88 O3* A A 5 14.762 12.796 16.120 1.00 52.18 1 5 89 C2* A A 5 15.952 14.498 14.696 1.00 45.00 1 5 90 C1* A A 5 15.851 15.732 15.569 1.00 26.88 1 5 91 N9 A A 5 16.391 16.916 14.867 1.00 16.69 1 5 92 C8 A A 5 17.658 17.103 14.382 1.00 28.14 1 5 93 N7 A A 5 17.863 18.346 13.913 1.00 34.85 1 5 94 C5 A A 5 16.673 18.953 14.098 1.00 22.49 1 5 95 C6 A A 5 16.230 20.279 13.819 1.00 18.12 1 5 96 N6 A A 5 17.045 21.222 13.268 1.00 29.30 1 5 97 N1 A A 5 14.966 20.578 14.118 1.00 27.61 1 5 98 C2 A A 5 14.178 19.652 14.669 1.00 18.53 1 5 99 N3 A A 5 14.463 18.392 14.984 1.00 29.16 1 5 100 C4 A A 5 15.750 18.110 14.661 1.00 15.08 1 5 101 P A A 6 13.866 12.006 15.063 1.00 43.68 1 6 102 O1P A A 6 14.715 11.499 13.968 1.00 54.20 1 6 103 O2P A A 6 13.028 11.039 15.800 1.00 42.55 1 6 104 O5* A A 6 12.879 13.111 14.480 1.00 28.20 1 6 105 C5* A A 6 11.802 13.597 15.290 1.00 42.29 1 6 106 C4* A A 6 11.111 14.603 14.435 1.00 33.23 1 6 107 O4* A A 6 12.152 15.460 13.962 1.00 41.48 1 6 108 C3* A A 6 10.417 14.070 13.187 1.00 18.16 1 6 109 O3* A A 6 9.007 14.369 13.181 1.00 30.42 1 6 110 C2* A A 6 11.240 14.692 12.061 1.00 52.97 1 6 111 C1* A A 6 11.699 15.974 12.719 1.00 38.93 1 6 112 N9 A A 6 12.918 16.526 12.078 1.00 19.06 1 6 113 C8 A A 6 14.115 15.899 11.868 1.00 17.83 1 6 114 N7 A A 6 15.049 16.714 11.356 1.00 29.55 1 6 115 C5 A A 6 14.416 17.901 11.246 1.00 19.88 1 6 116 C6 A A 6 14.873 19.187 10.815 1.00 17.26 1 6 117 N6 A A 6 16.161 19.418 10.427 1.00 19.85 1 6 118 N1 A A 6 13.999 20.191 10.852 1.00 17.93 1 6 119 C2 A A 6 12.753 19.962 11.272 1.00 23.00 1 6 120 N3 A A 6 12.210 18.824 11.698 1.00 21.37 1 6 121 C4 A A 6 13.116 17.823 11.657 1.00 15.93 1 6 122 P T A 7 8.081 14.050 11.915 1.00 40.72 1 7 123 O1P T A 7 8.600 12.894 11.137 1.00 42.53 1 7 124 O2P T A 7 6.668 13.960 12.342 1.00 46.75 1 7 125 O5* T A 7 8.239 15.387 11.076 1.00 35.21 1 7 126 C5* T A 7 7.907 16.635 11.686 1.00 34.88 1 7 127 C4* T A 7 8.162 17.628 10.598 1.00 31.45 1 7 128 O4* T A 7 9.543 17.580 10.279 1.00 46.82 1 7 129 C3* T A 7 7.461 17.284 9.296 1.00 23.76 1 7 130 O3* T A 7 6.251 18.034 9.162 1.00 44.27 1 7 131 C2* T A 7 8.532 17.527 8.223 1.00 26.30 1 7 132 C1* T A 7 9.644 18.209 9.019 1.00 28.96 1 7 133 N1 T A 7 11.021 17.903 8.565 1.00 20.47 1 7 134 C2 T A 7 11.822 18.923 8.176 1.00 28.01 1 7 135 O2 T A 7 11.383 20.077 8.143 1.00 40.01 1 7 136 N3 T A 7 13.119 18.641 7.852 1.00 27.94 1 7 137 C4 T A 7 13.633 17.372 7.882 1.00 15.14 1 7 138 O4 T A 7 14.830 17.222 7.619 1.00 32.54 1 7 139 C5 T A 7 12.781 16.325 8.235 1.00 10.83 1 7 140 C5M T A 7 13.269 14.902 8.236 1.00 36.33 1 7 141 C6 T A 7 11.465 16.616 8.594 1.00 12.19 1 7 142 P T A 8 5.384 17.990 7.824 1.00 49.10 1 8 143 O1P T A 8 5.458 16.668 7.160 1.00 39.21 1 8 144 O2P T A 8 4.025 18.444 8.180 1.00 41.11 1 8 145 O5* T A 8 6.086 19.118 6.927 1.00 48.80 1 8 146 C5* T A 8 6.146 20.478 7.418 1.00 34.73 1 8 147 C4* T A 8 6.995 21.229 6.438 1.00 28.73 1 8 148 O4* T A 8 8.188 20.458 6.284 1.00 39.07 1 8 149 C3* T A 8 6.418 21.332 5.029 1.00 37.88 1 8 150 O3* T A 8 5.967 22.667 4.696 1.00 52.04 1 8 151 C2* T A 8 7.513 20.718 4.139 1.00 32.80 1 8 152 C1* T A 8 8.736 20.855 5.034 1.00 36.58 1 8 153 N1 T A 8 9.823 19.876 4.759 1.00 24.57 1 8 154 C2 T A 8 11.086 20.316 4.494 1.00 19.41 1 8 155 O2 T A 8 11.324 21.516 4.389 1.00 32.74 1 8 156 N3 T A 8 12.094 19.403 4.412 1.00 25.12 1 8 157 C4 T A 8 11.876 18.060 4.551 1.00 31.35 1 8 158 O4 T A 8 12.858 17.317 4.503 1.00 28.53 1 8 159 C5 T A 8 10.569 17.611 4.765 1.00 22.80 1 8 160 C5M T A 8 10.261 16.140 4.896 1.00 24.98 1 8 161 C6 T A 8 9.545 18.548 4.904 1.00 20.28 1 8 162 P C A 9 5.531 23.071 3.209 1.00 48.97 1 9 163 O1P C A 9 5.010 21.905 2.470 1.00 51.53 1 9 164 O2P C A 9 4.648 24.244 3.269 1.00 62.33 1 9 165 O5* C A 9 6.926 23.547 2.611 1.00 43.99 1 9 166 C5* C A 9 7.636 24.627 3.249 1.00 50.86 1 9 167 C4* C A 9 8.897 24.853 2.457 1.00 46.66 1 9 168 O4* C A 9 9.638 23.627 2.448 1.00 42.69 1 9 169 C3* C A 9 8.717 25.240 0.998 1.00 56.96 1 9 170 O3* C A 9 9.470 26.414 0.667 1.00 63.54 1 9 171 C2* C A 9 9.126 23.965 0.253 1.00 50.41 1 9 172 C1* C A 9 10.241 23.483 1.157 1.00 41.08 1 9 173 N1 C A 9 10.524 22.022 1.015 1.00 37.23 1 9 174 C2 C A 9 11.814 21.603 0.840 1.00 40.54 1 9 175 O2 C A 9 12.691 22.447 0.670 1.00 43.89 1 9 176 N3 C A 9 12.106 20.297 0.873 1.00 32.57 1 9 177 C4 C A 9 11.141 19.395 1.046 1.00 24.65 1 9 178 N4 C A 9 11.461 18.075 1.089 1.00 27.84 1 9 179 C5 C A 9 9.803 19.775 1.177 1.00 17.61 1 9 180 C6 C A 9 9.499 21.133 1.167 1.00 30.63 1 9 181 P G A 10 9.055 27.333 -0.581 1.00 65.48 1 10 182 O1P G A 10 7.632 27.106 -0.947 1.00 45.71 1 10 183 O2P G A 10 9.496 28.717 -0.258 1.00 59.09 1 10 184 O5* G A 10 9.954 26.765 -1.771 1.00 70.30 1 10 185 C5* G A 10 11.382 26.940 -1.720 1.00 71.73 1 10 186 C4* G A 10 11.972 26.090 -2.802 1.00 58.69 1 10 187 O4* G A 10 11.802 24.724 -2.404 1.00 41.03 1 10 188 C3* G A 10 11.327 26.178 -4.188 1.00 45.61 1 10 189 O3* G A 10 12.311 26.096 -5.214 1.00 52.70 1 10 190 C2* G A 10 10.414 24.962 -4.186 1.00 36.02 1 10 191 C1* G A 10 11.429 24.028 -3.587 1.00 50.90 1 10 192 N9 G A 10 10.890 22.713 -3.200 1.00 45.86 1 10 193 C8 G A 10 9.616 22.315 -2.910 1.00 44.49 1 10 194 N7 G A 10 9.541 21.009 -2.613 1.00 39.96 1 10 195 C5 G A 10 10.818 20.588 -2.718 1.00 38.99 1 10 196 C6 G A 10 11.376 19.292 -2.511 1.00 35.78 1 10 197 O6 G A 10 10.813 18.252 -2.179 1.00 34.90 1 10 198 N1 G A 10 12.729 19.299 -2.720 1.00 23.54 1 10 199 C2 G A 10 13.498 20.365 -3.082 1.00 8.73 1 10 200 N2 G A 10 14.834 20.169 -3.237 1.00 23.15 1 10 201 N3 G A 10 12.982 21.573 -3.267 1.00 24.68 1 10 202 C4 G A 10 11.656 21.601 -3.061 1.00 31.53 1 10 203 P C A 11 12.763 27.421 -5.980 1.00 60.62 1 11 204 O1P C A 11 11.886 27.542 -7.164 1.00 52.44 1 11 205 O2P C A 11 12.796 28.572 -5.049 1.00 63.74 1 11 206 O5* C A 11 14.272 27.086 -6.366 1.00 57.57 1 11 207 C5* C A 11 15.275 27.108 -5.318 1.00 54.70 1 11 208 C4* C A 11 16.222 25.946 -5.510 1.00 72.51 1 11 209 O4* C A 11 15.443 24.754 -5.397 1.00 47.18 1 11 210 C3* C A 11 16.942 25.827 -6.848 1.00 29.82 1 11 211 O3* C A 11 18.340 25.511 -6.701 1.00 43.53 1 11 212 C2* C A 11 16.118 24.767 -7.578 1.00 51.34 1 11 213 C1* C A 11 15.856 23.836 -6.414 1.00 30.07 1 11 214 N1 C A 11 14.672 22.975 -6.637 1.00 23.25 1 11 215 C2 C A 11 14.802 21.628 -6.529 1.00 20.38 1 11 216 O2 C A 11 15.924 21.178 -6.314 1.00 38.77 1 11 217 N3 C A 11 13.723 20.842 -6.627 1.00 15.92 1 11 218 C4 C A 11 12.515 21.373 -6.836 1.00 15.82 1 11 219 N4 C A 11 11.410 20.574 -6.872 1.00 28.04 1 11 220 C5 C A 11 12.348 22.744 -6.978 1.00 26.17 1 11 221 C6 C A 11 13.470 23.558 -6.869 1.00 35.50 1 11 222 P G A 12 19.331 25.774 -7.925 1.00 55.98 1 12 223 O1P G A 12 18.763 26.851 -8.758 1.00 44.26 1 12 224 O2P G A 12 20.704 25.976 -7.408 1.00 45.83 1 12 225 O5* G A 12 19.302 24.412 -8.763 1.00 62.63 1 12 226 C5* G A 12 20.109 23.284 -8.359 1.00 69.50 1 12 227 C4* G A 12 19.748 22.167 -9.299 1.00 39.92 1 12 228 O4* G A 12 18.350 21.969 -9.139 1.00 32.00 1 12 229 C3* G A 12 19.921 22.404 -10.815 1.00 50.39 1 12 230 O3* G A 12 20.985 21.635 -11.401 1.00 64.13 1 12 231 C2* G A 12 18.535 22.062 -11.381 1.00 36.18 1 12 232 C1* G A 12 17.965 21.200 -10.269 1.00 24.79 1 12 233 N9 G A 12 16.493 21.220 -10.265 1.00 28.44 1 12 234 C8 G A 12 15.663 22.289 -10.478 1.00 31.85 1 12 235 N7 G A 12 14.368 21.958 -10.390 1.00 38.26 1 12 236 C5 G A 12 14.388 20.640 -10.102 1.00 28.99 1 12 237 C6 G A 12 13.301 19.742 -9.856 1.00 42.63 1 12 238 O6 G A 12 12.091 19.967 -9.857 1.00 49.17 1 12 239 N1 G A 12 13.750 18.466 -9.625 1.00 40.15 1 12 240 C2 G A 12 15.042 18.043 -9.605 1.00 33.42 1 12 241 N2 G A 12 15.259 16.717 -9.406 1.00 40.53 1 12 242 N3 G A 12 16.061 18.885 -9.792 1.00 37.34 1 12 243 C4 G A 12 15.660 20.156 -10.027 1.00 31.14 1 12 245 O5* C B 13 7.458 11.884 -9.070 1.00 66.23 1 1 246 C5* C B 13 8.252 10.968 -9.854 1.00 71.49 1 1 247 C4* C B 13 9.714 11.141 -9.512 1.00 56.82 1 1 248 O4* C B 13 10.144 12.455 -9.908 1.00 57.92 1 1 249 C3* C B 13 10.103 10.989 -8.055 1.00 34.34 1 1 250 O3* C B 13 11.293 10.221 -7.904 1.00 42.11 1 1 251 C2* C B 13 10.254 12.437 -7.607 1.00 29.08 1 1 252 C1* C B 13 10.896 13.044 -8.837 1.00 38.40 1 1 253 N1 C B 13 10.575 14.487 -8.944 1.00 34.33 1 1 254 C2 C B 13 11.559 15.430 -9.006 1.00 22.98 1 1 255 O2 C B 13 12.725 15.066 -8.932 1.00 50.83 1 1 256 N3 C B 13 11.246 16.714 -9.193 1.00 37.14 1 1 257 C4 C B 13 9.980 17.088 -9.334 1.00 42.60 1 1 258 N4 C B 13 9.698 18.395 -9.589 1.00 54.91 1 1 259 C5 C B 13 8.939 16.162 -9.274 1.00 56.67 1 1 260 C6 C B 13 9.265 14.824 -9.080 1.00 49.21 1 1 261 P G B 14 11.602 9.510 -6.502 1.00 60.42 1 2 262 O1P G B 14 10.644 10.010 -5.494 1.00 46.07 1 2 263 O2P G B 14 11.666 8.032 -6.664 1.00 57.44 1 2 264 O5* G B 14 13.051 10.094 -6.177 1.00 50.94 1 2 265 C5* G B 14 14.100 10.021 -7.156 1.00 34.84 1 2 266 C4* G B 14 15.113 10.992 -6.657 1.00 48.06 1 2 267 O4* G B 14 14.556 12.300 -6.755 1.00 37.01 1 2 268 C3* G B 14 15.445 10.806 -5.189 1.00 50.58 1 2 269 O3* G B 14 16.836 10.560 -5.013 1.00 51.98 1 2 270 C2* G B 14 14.937 12.100 -4.529 1.00 40.32 1 2 271 C1* G B 14 15.058 13.086 -5.671 1.00 46.69 1 2 272 N9 G B 14 14.036 14.140 -5.536 1.00 29.17 1 2 273 C8 G B 14 12.710 13.957 -5.259 1.00 23.48 1 2 274 N7 G B 14 12.016 15.103 -5.269 1.00 37.54 1 2 275 C5 G B 14 12.937 16.041 -5.558 1.00 26.27 1 2 276 C6 G B 14 12.761 17.451 -5.710 1.00 40.82 1 2 277 O6 G B 14 11.723 18.111 -5.630 1.00 44.39 1 2 278 N1 G B 14 13.952 18.079 -5.973 1.00 19.52 1 2 279 C2 G B 14 15.171 17.485 -6.107 1.00 18.48 1 2 280 N2 G B 14 16.244 18.292 -6.325 1.00 36.58 1 2 281 N3 G B 14 15.329 16.161 -5.986 1.00 46.96 1 2 282 C4 G B 14 14.179 15.499 -5.721 1.00 35.70 1 2 283 P C B 15 17.478 10.380 -3.569 1.00 46.26 1 3 284 O1P C B 15 16.427 9.940 -2.633 1.00 40.43 1 3 285 O2P C B 15 18.665 9.516 -3.729 1.00 46.07 1 3 286 O5* C B 15 17.957 11.865 -3.208 1.00 40.97 1 3 287 C5* C B 15 18.963 12.531 -3.996 1.00 28.78 1 3 288 C4* C B 15 18.936 13.958 -3.536 1.00 32.84 1 3 289 O4* C B 15 17.592 14.409 -3.622 1.00 37.24 1 3 290 C3* C B 15 19.253 14.139 -2.066 1.00 43.98 1 3 291 O3* C B 15 20.659 14.219 -1.858 1.00 40.90 1 3 292 C2* C B 15 18.520 15.417 -1.728 1.00 36.26 1 3 293 C1* C B 15 17.545 15.602 -2.872 1.00 20.54 1 3 294 N1 C B 15 16.145 15.696 -2.428 1.00 23.10 1 3 295 C2 C B 15 15.507 16.886 -2.558 1.00 32.12 1 3 296 O2 C B 15 16.162 17.846 -2.957 1.00 30.04 1 3 297 N3 C B 15 14.209 16.983 -2.264 1.00 32.94 1 3 298 C4 C B 15 13.536 15.919 -1.825 1.00 16.43 1 3 299 N4 C B 15 12.205 16.017 -1.553 1.00 34.91 1 3 300 C5 C B 15 14.164 14.689 -1.652 1.00 22.75 1 3 301 C6 C B 15 15.509 14.584 -1.979 1.00 26.42 1 3 302 P G B 16 21.304 14.529 -0.436 1.00 42.39 1 4 303 O1P G B 16 20.488 13.954 0.650 1.00 51.09 1 4 304 O2P G B 16 22.696 14.087 -0.524 1.00 60.41 1 4 305 O5* G B 16 21.306 16.117 -0.363 1.00 45.08 1 4 306 C5* G B 16 22.177 16.876 -1.212 1.00 33.20 1 4 307 C4* G B 16 21.739 18.292 -1.021 1.00 24.95 1 4 308 O4* G B 16 20.305 18.225 -1.048 1.00 32.83 1 4 309 C3* G B 16 22.101 18.959 0.293 1.00 41.12 1 4 310 O3* G B 16 22.592 20.293 0.097 1.00 53.45 1 4 311 C2* G B 16 20.820 18.829 1.121 1.00 28.93 1 4 312 C1* G B 16 19.765 18.985 0.046 1.00 37.44 1 4 313 N9 G B 16 18.513 18.299 0.468 1.00 17.75 1 4 314 C8 G B 16 18.363 17.062 1.039 1.00 17.96 1 4 315 N7 G B 16 17.080 16.744 1.281 1.00 24.14 1 4 316 C5 G B 16 16.400 17.832 0.868 1.00 9.96 1 4 317 C6 G B 16 14.996 18.090 0.882 1.00 18.10 1 4 318 O6 G B 16 14.082 17.378 1.280 1.00 31.13 1 4 319 N1 G B 16 14.712 19.349 0.418 1.00 17.72 1 4 320 C2 G B 16 15.606 20.268 -0.027 1.00 16.23 1 4 321 N2 G B 16 15.134 21.493 -0.382 1.00 33.42 1 4 322 N3 G B 16 16.912 20.017 -0.072 1.00 26.37 1 4 323 C4 G B 16 17.236 18.794 0.384 1.00 31.72 1 4 324 P A B 17 22.904 21.238 1.339 1.00 46.87 1 5 325 O1P A B 17 23.104 20.390 2.538 1.00 46.81 1 5 326 O2P A B 17 23.994 22.183 1.025 1.00 47.75 1 5 327 O5* A B 17 21.577 22.107 1.390 1.00 39.51 1 5 328 C5* A B 17 21.216 22.833 0.200 1.00 30.37 1 5 329 C4* A B 17 20.101 23.788 0.484 1.00 35.43 1 5 330 O4* A B 17 18.913 23.054 0.816 1.00 43.05 1 5 331 C3* A B 17 20.347 24.743 1.633 1.00 44.50 1 5 332 O3* A B 17 19.732 26.010 1.411 1.00 78.59 1 5 333 C2* A B 17 19.752 23.945 2.791 1.00 44.42 1 5 334 C1* A B 17 18.497 23.393 2.145 1.00 42.55 1 5 335 N9 A B 17 18.079 22.095 2.758 1.00 34.56 1 5 336 C8 A B 17 18.847 21.020 3.133 1.00 20.07 1 5 337 N7 A B 17 18.114 19.984 3.584 1.00 27.60 1 5 338 C5 A B 17 16.842 20.424 3.488 1.00 18.80 1 5 339 C6 A B 17 15.577 19.817 3.786 1.00 32.58 1 5 340 N6 A B 17 15.448 18.537 4.242 1.00 29.54 1 5 341 N1 A B 17 14.482 20.557 3.593 1.00 35.01 1 5 342 C2 A B 17 14.597 21.801 3.118 1.00 36.47 1 5 343 N3 A B 17 15.700 22.472 2.783 1.00 38.96 1 5 344 C4 A B 17 16.791 21.706 3.002 1.00 28.24 1 5 345 P A B 18 19.803 27.141 2.526 1.00 46.11 1 6 346 O1P A B 18 20.953 26.858 3.426 1.00 43.48 1 6 347 O2P A B 18 19.796 28.478 1.888 1.00 49.20 1 6 348 O5* A B 18 18.396 26.939 3.241 1.00 40.83 1 6 349 C5* A B 18 17.203 27.028 2.452 1.00 40.72 1 6 350 C4* A B 18 16.035 26.958 3.388 1.00 66.52 1 6 351 O4* A B 18 15.856 25.612 3.850 1.00 44.25 1 6 352 C3* A B 18 16.101 27.861 4.615 1.00 63.34 1 6 353 O3* A B 18 14.890 28.608 4.757 1.00 55.65 1 6 354 C2* A B 18 16.368 26.844 5.724 1.00 34.49 1 6 355 C1* A B 18 15.561 25.655 5.243 1.00 29.45 1 6 356 N9 A B 18 16.104 24.373 5.755 1.00 20.03 1 6 357 C8 A B 18 17.411 23.967 5.830 1.00 16.51 1 6 358 N7 A B 18 17.539 22.706 6.276 1.00 20.58 1 6 359 C5 A B 18 16.266 22.309 6.480 1.00 21.66 1 6 360 C6 A B 18 15.715 21.073 6.933 1.00 17.93 1 6 361 N6 A B 18 16.483 19.994 7.243 1.00 20.37 1 6 362 N1 A B 18 14.389 20.994 7.036 1.00 20.81 1 6 363 C2 A B 18 13.636 22.041 6.708 1.00 26.77 1 6 364 N3 A B 18 14.019 23.234 6.265 1.00 26.83 1 6 365 C4 A B 18 15.367 23.291 6.174 1.00 27.48 1 6 366 P T B 19 14.604 29.545 6.020 1.00 48.40 1 7 367 O1P T B 19 15.852 29.836 6.749 1.00 44.42 1 7 368 O2P T B 19 13.792 30.696 5.582 1.00 50.18 1 7 369 O5* T B 19 13.633 28.628 6.885 1.00 53.86 1 7 370 C5* T B 19 12.398 28.171 6.303 1.00 55.04 1 7 371 C4* T B 19 11.809 27.217 7.302 1.00 44.86 1 7 372 O4* T B 19 12.767 26.184 7.534 1.00 48.52 1 7 373 C3* T B 19 11.515 27.822 8.669 1.00 41.77 1 7 374 O3* T B 19 10.103 27.952 8.891 1.00 57.02 1 7 375 C2* T B 19 12.267 26.906 9.630 1.00 39.28 1 7 376 C1* T B 19 12.426 25.645 8.799 1.00 27.68 1 7 377 N1 T B 19 13.609 24.850 9.205 1.00 21.67 1 7 378 C2 T B 19 13.442 23.575 9.656 1.00 31.71 1 7 379 O2 T B 19 12.311 23.101 9.802 1.00 36.00 1 7 380 N3 T B 19 14.551 22.825 9.913 1.00 24.66 1 7 381 C4 T B 19 15.815 23.321 9.777 1.00 40.64 1 7 382 O4 T B 19 16.755 22.570 10.029 1.00 31.47 1 7 383 C5 T B 19 15.972 24.647 9.362 1.00 31.79 1 7 384 C5M T B 19 17.345 25.239 9.234 1.00 30.05 1 7 385 C6 T B 19 14.844 25.405 9.048 1.00 14.35 1 7 386 P T B 20 9.513 28.533 10.260 1.00 48.24 1 8 387 O1P T B 20 10.455 29.513 10.841 1.00 53.39 1 8 388 O2P T B 20 8.145 29.007 9.998 1.00 41.28 1 8 389 O5* T B 20 9.395 27.223 11.153 1.00 36.57 1 8 390 C5* T B 20 8.576 26.148 10.664 1.00 50.41 1 8 391 C4* T B 20 8.655 25.060 11.678 1.00 32.08 1 8 392 O4* T B 20 10.003 24.615 11.764 1.00 48.38 1 8 393 C3* T B 20 8.272 25.471 13.087 1.00 29.99 1 8 394 O3* T B 20 7.199 24.657 13.553 1.00 45.14 1 8 395 C2* T B 20 9.586 25.307 13.860 1.00 32.42 1 8 396 C1* T B 20 10.190 24.148 13.089 1.00 39.56 1 8 397 N1 T B 20 11.660 24.070 13.205 1.00 20.36 1 8 398 C2 T B 20 12.257 22.880 13.486 1.00 27.55 1 8 399 O2 T B 20 11.583 21.866 13.691 1.00 38.33 1 8 400 N3 T B 20 13.620 22.829 13.497 1.00 29.60 1 8 401 C4 T B 20 14.402 23.914 13.225 1.00 30.11 1 8 402 O4 T B 20 15.625 23.764 13.252 1.00 32.92 1 8 403 C5 T B 20 13.774 25.126 12.933 1.00 24.11 1 8 404 C5M T B 20 14.563 26.358 12.612 1.00 23.96 1 8 405 C6 T B 20 12.385 25.187 12.926 1.00 19.78 1 8 406 P C B 21 6.594 24.823 15.016 1.00 54.73 1 9 407 O1P C B 21 6.870 26.189 15.511 1.00 65.53 1 9 408 O2P C B 21 5.169 24.424 14.987 1.00 53.98 1 9 409 O5* C B 21 7.409 23.731 15.839 1.00 50.67 1 9 410 C5* C B 21 7.331 22.352 15.433 1.00 60.86 1 9 411 C4* C B 21 8.100 21.598 16.461 1.00 40.86 1 9 412 O4* C B 21 9.478 21.902 16.263 1.00 36.88 1 9 413 C3* C B 21 7.766 22.045 17.879 1.00 53.80 1 9 414 O3* C B 21 7.036 21.041 18.611 1.00 79.04 1 9 415 C2* C B 21 9.123 22.414 18.469 1.00 48.43 1 9 416 C1* C B 21 10.107 21.743 17.523 1.00 36.51 1 9 417 N1 C B 21 11.328 22.556 17.331 1.00 24.72 1 9 418 C2 C B 21 12.534 21.939 17.329 1.00 30.96 1 9 419 O2 C B 21 12.560 20.731 17.579 1.00 34.53 1 9 420 N3 C B 21 13.639 22.639 17.035 1.00 31.69 1 9 421 C4 C B 21 13.560 23.938 16.739 1.00 21.53 1 9 422 N4 C B 21 14.685 24.628 16.404 1.00 23.72 1 9 423 C5 C B 21 12.338 24.609 16.736 1.00 30.74 1 9 424 C6 C B 21 11.193 23.878 17.035 1.00 27.58 1 9 425 P G B 22 6.509 21.324 20.099 1.00 56.50 1 10 426 O1P G B 22 6.235 22.774 20.306 1.00 53.84 1 10 427 O2P G B 22 5.387 20.397 20.396 1.00 50.81 1 10 428 O5* G B 22 7.767 20.924 20.993 1.00 66.30 1 10 429 C5* G B 22 8.216 19.559 21.073 1.00 73.42 1 10 430 C4* G B 22 9.422 19.557 21.977 1.00 42.96 1 10 431 O4* G B 22 10.493 20.260 21.319 1.00 52.87 1 10 432 C3* G B 22 9.267 20.267 23.325 1.00 38.51 1 10 433 O3* G B 22 10.088 19.657 24.293 1.00 60.28 1 10 434 C2* G B 22 9.751 21.670 22.990 1.00 22.00 1 10 435 C1* G B 22 10.988 21.226 22.256 1.00 24.85 1 10 436 N9 G B 22 11.599 22.357 21.543 1.00 25.91 1 10 437 C8 G B 22 11.037 23.545 21.159 1.00 23.91 1 10 438 N7 G B 22 11.921 24.362 20.566 1.00 39.18 1 10 439 C5 G B 22 13.072 23.653 20.580 1.00 25.66 1 10 440 C6 G B 22 14.370 24.003 20.102 1.00 28.34 1 10 441 O6 G B 22 14.747 25.057 19.585 1.00 31.85 1 10 442 N1 G B 22 15.268 22.983 20.308 1.00 25.22 1 10 443 C2 G B 22 15.023 21.776 20.891 1.00 11.07 1 10 444 N2 G B 22 16.066 20.914 21.038 1.00 25.92 1 10 445 N3 G B 22 13.815 21.452 21.350 1.00 19.05 1 10 446 C4 G B 22 12.902 22.429 21.151 1.00 23.69 1 10 447 P C B 23 9.477 18.627 25.340 1.00 55.93 1 11 448 O1P C B 23 8.670 19.409 26.312 1.00 41.61 1 11 449 O2P C B 23 8.767 17.534 24.627 1.00 45.14 1 11 450 O5* C B 23 10.807 18.067 26.034 1.00 59.70 1 11 451 C5* C B 23 11.688 17.170 25.310 1.00 63.13 1 11 452 C4* C B 23 13.115 17.573 25.593 1.00 27.86 1 11 453 O4* C B 23 13.284 18.804 24.893 1.00 50.51 1 11 454 C3* C B 23 13.441 17.879 27.059 1.00 46.45 1 11 455 O3* C B 23 14.341 16.938 27.677 1.00 57.21 1 11 456 C2* C B 23 13.928 19.322 27.025 1.00 68.01 1 11 457 C1* C B 23 14.312 19.508 25.568 1.00 32.05 1 11 458 N1 C B 23 14.144 20.932 25.170 1.00 23.28 1 11 459 C2 C B 23 15.199 21.595 24.630 1.00 20.62 1 11 460 O2 C B 23 16.257 20.984 24.504 1.00 29.62 1 11 461 N3 C B 23 15.067 22.877 24.257 1.00 39.00 1 11 462 C4 C B 23 13.898 23.510 24.404 1.00 30.44 1 11 463 N4 C B 23 13.771 24.813 24.018 1.00 34.66 1 11 464 C5 C B 23 12.795 22.866 24.967 1.00 27.74 1 11 465 C6 C B 23 12.935 21.540 25.359 1.00 24.58 1 11 466 P G B 24 14.658 17.064 29.247 1.00 53.70 1 12 467 O1P G B 24 13.633 17.912 29.920 1.00 36.06 1 12 468 O2P G B 24 14.863 15.717 29.825 1.00 61.79 1 12 469 O5* G B 24 16.033 17.880 29.284 1.00 34.06 1 12 470 C5* G B 24 17.243 17.320 28.742 1.00 46.57 1 12 471 C4* G B 24 18.208 18.464 28.758 1.00 50.89 1 12 472 O4* G B 24 17.716 19.428 27.829 1.00 32.02 1 12 473 C3* G B 24 18.230 19.236 30.058 1.00 30.38 1 12 474 O3* G B 24 18.978 18.583 31.084 1.00 61.06 1 12 475 C2* G B 24 18.885 20.519 29.578 1.00 53.33 1 12 476 C1* G B 24 18.276 20.693 28.188 1.00 35.03 1 12 477 N9 G B 24 17.164 21.659 28.139 1.00 30.25 1 12 478 C8 G B 24 15.874 21.536 28.580 1.00 30.86 1 12 479 N7 G B 24 15.129 22.614 28.308 1.00 44.08 1 12 480 C5 G B 24 15.990 23.436 27.673 1.00 16.87 1 12 481 C6 G B 24 15.765 24.729 27.117 1.00 19.36 1 12 482 O6 G B 24 14.719 25.373 27.067 1.00 33.30 1 12 483 N1 G B 24 16.926 25.257 26.604 1.00 15.78 1 12 484 C2 G B 24 18.157 24.666 26.579 1.00 11.92 1 12 485 N2 G B 24 19.208 25.386 26.096 1.00 29.76 1 12 486 N3 G B 24 18.350 23.438 27.053 1.00 21.95 1 12 487 C4 G B 24 17.231 22.893 27.570 1.00 13.89 1 12 489 O1 HOH S 25 19.736 30.706 18.656 1.00 51.86 2 . 490 O2 HOH S 26 14.354 27.683 16.369 1.00 40.92 2 . 491 O3 HOH S 27 9.864 22.509 9.123 1.00 39.67 2 . 492 O4 HOH S 28 19.526 19.144 7.481 1.00 51.15 2 . 493 O5 HOH S 29 25.754 12.744 -1.835 1.00 51.80 2 . 494 O6 HOH S 30 7.478 20.604 -9.000 1.00 44.82 2 . 495 O7 HOH S 31 10.879 26.039 -8.906 1.00 47.07 2 . 496 O8 HOH S 32 18.320 24.816 14.948 1.00 47.72 2 . 497 O9 HOH S 33 9.012 24.586 7.009 1.00 43.42 2 . 498 O10 HOH S 34 10.152 19.917 13.381 1.00 48.04 2 . 499 O11 HOH S 35 7.764 21.397 11.075 1.00 41.41 2 . 500 O12 HOH S 36 9.821 13.442 8.572 1.00 45.76 2 . 501 O13 HOH S 37 13.239 14.428 2.049 1.00 55.54 2 . 502 O14 HOH S 38 8.915 15.602 -3.388 1.00 50.97 2 . 503 O15 HOH S 39 17.505 26.340 -10.581 1.00 51.90 2 . 504 O16 HOH S 40 28.496 23.515 18.349 1.00 45.37 2 . 505 O17 HOH S 41 11.346 24.175 4.920 1.00 45.03 2 . 506 O18 HOH S 42 12.601 23.000 29.167 1.00 51.36 2 . 507 O19 HOH S 43 10.440 25.542 24.443 1.00 56.79 2 . 508 O20 HOH S 44 16.979 28.689 16.284 1.00 50.41 2 . 509 O21 HOH S 45 4.794 22.966 13.368 1.00 45.95 2 . 510 O22 HOH S 46 4.208 25.591 10.828 1.00 51.06 2 . 511 O23 HOH S 47 6.362 24.374 9.188 1.00 51.85 2 . 512 O24 HOH S 48 7.688 28.411 7.883 1.00 49.33 2 . 513 O25 HOH S 49 18.379 17.074 4.809 1.00 50.72 2 . 514 O26 HOH S 50 9.098 16.119 1.277 1.00 51.80 2 . 515 O27 HOH S 51 26.464 23.826 1.396 1.00 53.21 2 . 516 O28 HOH S 52 11.014 11.318 -2.909 1.00 51.36 2 . 517 O29 HOH S 53 9.476 27.782 26.498 1.00 60.04 2 . 518 O30 HOH S 54 16.488 29.195 19.861 1.00 54.92 2 . 519 O31 HOH S 55 22.078 25.894 15.396 1.00 62.20 2 . 520 O32 HOH S 56 5.522 27.411 9.017 1.00 62.36 2 . 521 O33 HOH S 57 18.456 28.409 8.821 1.00 59.63 2 . 522 O34 HOH S 58 7.133 14.448 4.647 1.00 57.15 2 . 523 O35 HOH S 59 22.610 15.544 3.846 1.00 57.52 2 . 524 O36 HOH S 60 24.407 13.162 2.229 1.00 52.30 2 . 525 O37 HOH S 61 7.988 11.556 -2.976 1.00 59.14 2 . 526 O38 HOH S 62 14.095 28.151 21.614 1.00 53.85 2 . 527 O39 HOH S 63 14.213 27.722 18.905 1.00 57.29 2 . 528 O40 HOH S 64 27.164 31.710 20.331 1.00 56.84 2 . 529 O41 HOH S 65 15.295 11.873 12.209 1.00 57.34 2 . 530 O42 HOH S 66 18.180 16.604 9.966 1.00 61.52 2 . 531 O43 HOH S 67 6.216 17.035 1.672 1.00 62.91 2 . 532 O44 HOH S 68 19.101 11.433 1.080 1.00 59.79 2 . 533 O45 HOH S 69 12.607 10.967 0.261 1.00 60.87 2 . 534 O46 HOH S 70 7.055 25.519 -2.053 1.00 55.96 2 . 535 O47 HOH S 71 15.062 26.024 -0.766 1.00 56.35 2 . 536 O48 HOH S 72 16.380 6.413 -4.784 1.00 59.07 2 . 537 O49 HOH S 73 14.059 5.751 -6.198 1.00 56.68 2 . 538 O50 HOH S 74 12.416 31.549 23.685 1.00 68.40 2 . 539 O51 HOH S 75 9.613 17.039 29.793 1.00 63.48 2 . 540 O52 HOH S 76 11.492 29.103 20.090 1.00 67.46 2 . 541 O53 HOH S 77 14.220 29.189 20.392 1.00 48.22 2 . 542 O54 HOH S 78 6.138 19.149 13.844 1.00 62.26 2 . 543 O55 HOH S 79 17.315 9.638 13.392 1.00 65.70 2 . 544 O56 HOH S 80 18.951 25.757 12.989 1.00 66.47 2 . 545 O57 HOH S 81 20.460 18.861 12.664 1.00 63.00 2 . 546 O58 HOH S 82 3.529 19.338 12.599 1.00 65.32 2 . 547 O59 HOH S 83 25.276 15.890 -1.301 1.00 64.53 2 . 548 O60 HOH S 84 3.788 7.844 -9.406 1.00 63.59 2 . 549 O61 HOH S 85 12.989 29.901 -9.282 1.00 64.97 2 . 550 O62 HOH S 86 17.510 30.569 18.702 1.00 61.79 2 . 551 O63 HOH S 87 25.377 12.891 19.011 1.00 73.80 2 . 552 O64 HOH S 88 13.610 15.742 18.593 1.00 69.48 2 . 553 O65 HOH S 89 18.012 32.598 15.262 1.00 67.52 2 . 554 O66 HOH S 90 2.622 23.030 10.332 1.00 68.01 2 . 555 O67 HOH S 91 19.701 22.518 9.511 1.00 70.25 2 . 556 O68 HOH S 92 8.723 13.216 6.359 1.00 70.66 2 . 557 O69 HOH S 93 19.727 29.488 6.155 1.00 69.43 2 . 558 O70 HOH S 94 17.241 11.563 4.511 1.00 72.18 2 . 559 O71 HOH S 95 26.545 19.404 -1.091 1.00 70.14 2 . 560 O72 HOH S 96 9.697 18.315 14.885 1.00 69.10 2 . 561 O73 HOH S 97 18.779 13.814 11.704 1.00 71.14 2 . 562 O74 HOH S 98 14.292 25.159 2.287 1.00 68.44 2 . 563 O75 HOH S 99 12.227 25.192 -10.299 1.00 70.46 2 . 564 O76 HOH S 100 12.292 30.291 27.102 1.00 73.04 2 . 565 O77 HOH S 101 9.396 27.092 16.993 1.00 72.98 2 . 566 O78 HOH S 102 20.170 23.000 12.999 1.00 73.63 2 . 567 O79 HOH S 103 19.987 21.691 6.802 1.00 72.66 2 . 568 O80 HOH S 104 18.692 31.584 4.596 1.00 72.98 2 . ################ ## ATOM_SITES ## ################ _atom_sites.entry_id BDL001 _atom_sites.fract_transf_matrix[1][1] 0.040209 _atom_sites.fract_transf_matrix[1][2] 0.0 _atom_sites.fract_transf_matrix[1][3] 0.0 _atom_sites.fract_transf_matrix[2][1] 0.0 _atom_sites.fract_transf_matrix[2][2] 0.024759 _atom_sites.fract_transf_matrix[2][3] 0.0 _atom_sites.fract_transf_matrix[3][1] 0.0 _atom_sites.fract_transf_matrix[3][2] 0.0 _atom_sites.fract_transf_matrix[3][3] 0.015106 ########## ## CELL ## ########## _cell.entry_id BDL001 _cell.length_a 24.870 _cell.length_b 40.390 _cell.length_c 66.200 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 ############### ## CHEM_COMP ## ############### loop_ _chem_comp.id _chem_comp.name A ADENINE T THYMINE C CYTOSINE G GUANINE HOH WATER ############## ## CITATION ## ############## loop_ _citation.id _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.year _citation.page_last _citation.journal_id_ASTM _citation.journal_id_ISSN primary ; Structure of a B-DNA Dodecamer. Conformation and Dynamics ; US 'Proc.Natl.Acad.Sci.U.S.A.' 78 2179 1981 2183 PNASA6 0027-8424 2 ; Kinematic Model for B-DNA ; US 'Proc.Natl.Acad.Sci.U.S.A.' 78 7318 1981 7322 PNASA6 0027-8424 3 ; Structure of a B-DNA Dodecamer. II. Influence of Base Sequence on Helix Structure ; UK 'J.Mol.Biol.' 149 761 1981 786 JMOBAK 0022-2836 4 ; Structure of a B-DNA Dodecamer. III. Geometry of Hydration ; UK 'J.Mol.Biol.' 151 535 1981 556 JMOBAK 0022-2836 5 ; Crystal Structure Analysis of a Complete Turn of B-DNA ; UK 'Nature' 287 755 1980 758 NATUAS 0028-0836 ##################### ## CITATION_AUTHOR ## ##################### loop_ _citation_author.citation_id _citation_author.name primary 'Drew, H.R.' primary 'Wing, R.M.' primary 'Takano, T.' primary 'Broka, C.' primary 'Tanaka, S.' primary 'Itakura, K.' primary 'Dickerson, R.E.' 2 'Dickerson, R.E.' 2 'Drew, H.R.' 3 'Dickerson, R.E.' 3 'Drew, H.R.' 4 'Drew, H.R.' 4 'Dickerson, R.E.' 5 'Wing, R.' 5 'Drew, H.R.' 5 'Takano, T.' 5 'Broka, C.' 5 'Tanaka, S.' 5 'Itakura, K.' 5 'Dickerson, R.E.' ############### ## COMPUTING ## ############### _computing.entry_id BDL001 _computing.structure_refinement 'JACK-LEVITT' ############ ## ENTITY ## ############ loop_ _entity.id _entity.type _entity.src_method 1 polymer 'man' 2 water . ##################### ## ENTITY_KEYWORDS ## ##################### loop_ _entity_keywords.entity_id _entity_keywords.text 1 'NUCLEIC ACID' ################# ## ENTITY_POLY ## ################# loop_ _entity_poly.entity_id _entity_poly.number_of_monomers _entity_poly.type 1 12 'polydeoxyribonucleotide' ##################### ## ENTITY_POLY_SEQ ## ##################### loop_ _entity_poly_seq.entity_id _entity_poly_seq.mon_id _entity_poly_seq.num 1 C 1 1 G 2 1 C 3 1 G 4 1 A 5 1 A 6 1 T 7 1 T 8 1 C 9 1 G 10 1 C 11 1 G 12 ######################## ## EXPTL_CRYSTAL_GROW ## ######################## _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'vapor diffusion' _exptl_crystal_grow.temp 290.0 ############################# ## EXPTL_CRYSTAL_GROW_COMP ## ############################# loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name 1 1 1 'MG Acetate' 1 2 1 'Spermine HCL' 1 3 2 'MPD' ############ ## STRUCT ## ############ _struct.entry_id BDL001 _struct.title ; 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 290 K ; ##################### ## STRUCT_KEYWORDS ## ##################### _struct_keywords.entry_id BDL001 _struct_keywords.text 'DEOXYRIBONUCLEIC ACID' ################# ## STRUCT_ASYM ## ################# loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'NUCLEIC ACID' B 1 'NUCLEIC ACID' S 2 'H2O' ################# ## STRUCT_BIOL ## ################# _struct_biol.id 1 _struct_biol.details 'FULL DUPLEX B DNA' ##################### ## STRUCT_BIOL_GEN ## ##################### loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 B 1_555 1 S 1_555 ########################## ## STRUCT_BIOL_KEYWORDS ## ########################## loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'DNA' 1 'B DNA' 1 'DNA DUPLEX' ################# ## STRUCT_CONF ## ################# loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id CHAIN-A HELX_RH_B_N C A 1 G A 12 CHAIN-B HELX_RH_B_N C B 1 G B 12 ###################### ## STRUCT_CONF_TYPE ## ###################### loop_ _struct_conf_type.id _struct_conf_type.criteria HELX_RH_B_N 'AUTHOR JUDGEMENT' ###################### ## STRUCT_CONN_TYPE ## ###################### loop_ _struct_conn_type.id _struct_conn_type.criteria hydrog ; N - O distance > 2.5 Angstoms and < 3.5 Angstroms N - O - C angle < 120 degrees ; ################# ## STRUCT_CONN ## ################# loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_symmetry _struct_conn.details 1 hydrog C A 1 O2 1_555 G B 12 N2 1_555 WATSON-CRICK 2 hydrog C A 1 N3 1_555 G B 12 N1 1_555 WATSON-CRICK 3 hydrog C A 1 N4 1_555 G B 12 O6 1_555 WATSON-CRICK 4 hydrog G A 2 N2 1_555 C B 11 O2 1_555 WATSON-CRICK 5 hydrog G A 2 N1 1_555 C B 11 N3 1_555 WATSON-CRICK 6 hydrog G A 2 O6 1_555 C B 11 N4 1_555 WATSON-CRICK 7 hydrog C A 3 O2 1_555 G B 10 N2 1_555 WATSON-CRICK 8 hydrog C A 3 N3 1_555 G B 10 N1 1_555 WATSON-CRICK 9 hydrog C A 3 N4 1_555 G B 10 O6 1_555 WATSON-CRICK 10 hydrog G A 4 N2 1_555 C B 9 O2 1_555 WATSON-CRICK 11 hydrog G A 4 N1 1_555 C B 9 N3 1_555 WATSON-CRICK 12 hydrog G A 4 O6 1_555 C B 9 N4 1_555 WATSON-CRICK 13 hydrog A A 5 N1 1_555 T B 8 N3 1_555 WATSON-CRICK 14 hydrog A A 5 N6 1_555 T B 8 O4 1_555 WATSON-CRICK 15 hydrog A A 6 N1 1_555 T B 7 N3 1_555 WATSON-CRICK 16 hydrog A A 6 N6 1_555 T B 7 O4 1_555 WATSON-CRICK 17 hydrog T A 7 N3 1_555 A B 6 N1 1_555 WATSON-CRICK 18 hydrog T A 7 O4 1_555 A B 6 N6 1_555 WATSON-CRICK 19 hydrog T A 8 N3 1_555 A B 5 N1 1_555 WATSON-CRICK 20 hydrog T A 8 O4 1_555 A B 5 N6 1_555 WATSON-CRICK 21 hydrog C A 9 O2 1_555 G B 4 N2 1_555 WATSON-CRICK 22 hydrog C A 9 N3 1_555 G B 4 N1 1_555 WATSON-CRICK 23 hydrog C A 9 N4 1_555 G B 4 O6 1_555 WATSON-CRICK 24 hydrog G A 10 N2 1_555 C B 3 O2 1_555 WATSON-CRICK 25 hydrog G A 10 N1 1_555 C B 3 N3 1_555 WATSON-CRICK 26 hydrog G A 10 O6 1_555 C B 3 N4 1_555 WATSON-CRICK 27 hydrog C A 11 O2 1_555 G B 2 N2 1_555 WATSON-CRICK 28 hydrog C A 11 N3 1_555 G B 2 N1 1_555 WATSON-CRICK 29 hydrog C A 11 N4 1_555 G B 2 O6 1_555 WATSON-CRICK 30 hydrog G A 12 N2 1_555 C B 1 O2 1_555 WATSON-CRICK 31 hydrog G A 12 N1 1_555 C B 1 N3 1_555 WATSON-CRICK 32 hydrog G A 12 O6 1_555 C B 1 N4 1_555 WATSON-CRICK ############## ## SYMMETRY ## ############## _symmetry.entry_id BDL001 _symmetry.space_group_name_H-M 'P 21 21 21'