# -------------------------------------------------------------------------- # # Example CIF for a B type DNA structure with two chemically identical # strands in the asymmetric unit. In this example, one of the standard # nucleotides has been modified. 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_BDLB13 ############### ## ENTRY ## ############### _entry.id BDLB13 ############### ## 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 19.172 33.767 25.153 1.00 8.82 1 1 2 C5* C A 1 20.547 33.724 24.631 1.00 8.64 1 1 3 C4* C A 1 20.798 32.272 24.362 1.00 8.98 1 1 4 O4* C A 1 19.761 31.476 25.121 1.00 8.98 1 1 5 C3* C A 1 20.738 31.734 22.953 1.00 9.18 1 1 6 O3* C A 1 21.677 30.658 22.836 1.00 10.15 1 1 7 C2* C A 1 19.363 31.069 22.881 1.00 8.71 1 1 8 C1* C A 1 19.411 30.371 24.287 1.00 7.36 1 1 9 N1 C A 1 18.155 29.739 24.687 1.00 7.35 1 1 10 C2 C A 1 18.279 28.556 25.358 1.00 7.09 1 1 11 O2 C A 1 19.361 28.029 25.638 1.00 7.84 1 1 12 N3 C A 1 17.145 27.907 25.724 1.00 6.96 1 1 13 C4 C A 1 15.859 28.356 25.424 1.00 7.09 1 1 14 N4 C A 1 14.795 27.592 25.863 1.00 7.07 1 1 15 C5 C A 1 15.732 29.575 24.735 1.00 6.94 1 1 16 C6 C A 1 16.864 30.190 24.423 1.00 7.26 1 1 17 P G A 2 22.817 30.767 21.732 1.00 11.94 1 2 18 O1P G A 2 22.130 30.856 20.395 1.00 11.61 1 2 19 O2P G A 2 23.706 31.808 22.118 1.00 11.96 1 2 20 O5* G A 2 23.869 29.560 22.015 1.00 10.03 1 2 21 C5* G A 2 23.438 28.742 23.089 1.00 8.38 1 2 22 C4* G A 2 23.693 27.335 22.749 1.00 7.36 1 2 23 O4* G A 2 22.567 26.443 23.022 1.00 6.03 1 2 24 C3* G A 2 23.820 27.141 21.149 1.00 7.10 1 2 25 O3* G A 2 24.421 25.960 20.974 1.00 8.34 1 2 26 C2* G A 2 22.303 27.320 20.864 1.00 5.83 1 2 27 C1* G A 2 21.764 26.302 21.927 1.00 4.05 1 2 28 N9 G A 2 20.378 26.388 22.121 1.00 2.83 1 2 29 C8 G A 2 19.540 27.297 21.660 1.00 2.37 1 2 30 N7 G A 2 18.243 27.017 21.931 1.00 2.32 1 2 31 C5 G A 2 18.299 25.821 22.551 1.00 2.00 1 2 32 C6 G A 2 17.275 25.013 23.093 1.00 2.00 1 2 33 O6 G A 2 16.024 25.318 23.062 1.00 2.00 1 2 34 N1 G A 2 17.634 23.850 23.662 1.00 2.00 1 2 35 C2 G A 2 18.954 23.554 23.712 1.00 2.34 1 2 36 N2 G A 2 19.387 22.483 24.189 1.00 2.26 1 2 37 N3 G A 2 20.013 24.235 23.229 1.00 2.21 1 2 38 C4 G A 2 19.566 25.377 22.654 1.00 2.00 1 2 39 P C A 3 25.207 25.381 19.739 1.00 8.76 1 3 40 O1P C A 3 24.384 25.813 18.567 1.00 9.71 1 3 41 O2P C A 3 26.558 25.740 19.857 1.00 8.49 1 3 42 O5* C A 3 25.329 23.780 19.733 1.00 7.73 1 3 43 C5* C A 3 25.226 22.991 20.745 1.00 6.27 1 3 44 C4* C A 3 23.995 22.113 20.797 1.00 5.47 1 3 45 O4* C A 3 22.808 22.907 20.755 1.00 4.54 1 3 46 C3* C A 3 23.705 21.155 19.643 1.00 5.80 1 3 47 O3* C A 3 24.510 20.093 19.632 1.00 6.82 1 3 48 C2* C A 3 22.202 20.852 19.774 1.00 4.92 1 3 49 C1* C A 3 21.671 21.957 20.558 1.00 4.25 1 3 50 N1 C A 3 20.596 22.847 20.051 1.00 3.60 1 3 51 C2 C A 3 19.321 22.456 20.291 1.00 3.88 1 3 52 O2 C A 3 19.000 21.431 20.864 1.00 4.27 1 3 53 N3 C A 3 18.320 23.308 19.893 1.00 4.17 1 3 54 C4 C A 3 18.551 24.524 19.271 1.00 4.20 1 3 55 N4 C A 3 17.536 25.326 18.874 1.00 4.94 1 3 56 C5 C A 3 19.887 24.883 19.068 1.00 4.08 1 3 57 C6 C A 3 20.848 24.030 19.455 1.00 3.70 1 3 58 P G A 4 24.616 19.256 18.294 1.00 8.67 1 4 59 O1P G A 4 24.283 20.038 17.124 1.00 8.27 1 4 60 O2P G A 4 25.929 18.658 18.284 1.00 9.19 1 4 61 O5* G A 4 23.836 17.842 18.568 1.00 8.30 1 4 62 C5* G A 4 22.854 17.910 19.484 1.00 8.61 1 4 63 C4* G A 4 21.774 16.870 19.301 1.00 8.74 1 4 64 O4* G A 4 20.535 17.546 19.131 1.00 8.37 1 4 65 C3* G A 4 21.892 16.047 17.972 1.00 9.65 1 4 66 O3* G A 4 21.012 14.959 18.067 1.00 11.34 1 4 67 C2* G A 4 21.447 17.128 16.997 1.00 8.79 1 4 68 C1* G A 4 20.200 17.629 17.758 1.00 7.80 1 4 69 N9 G A 4 19.812 18.932 17.422 1.00 7.68 1 4 70 C8 G A 4 20.506 19.912 16.895 1.00 6.93 1 4 71 N7 G A 4 19.806 21.021 16.707 1.00 7.05 1 4 72 C5 G A 4 18.547 20.694 17.160 1.00 6.89 1 4 73 C6 G A 4 17.357 21.433 17.227 1.00 6.99 1 4 74 O6 G A 4 17.268 22.639 16.897 1.00 7.16 1 4 75 N1 G A 4 16.266 20.848 17.716 1.00 7.55 1 4 76 C2 G A 4 16.357 19.577 18.126 1.00 7.59 1 4 77 N2 G A 4 15.384 18.969 18.585 1.00 7.41 1 4 78 N3 G A 4 17.429 18.774 18.102 1.00 7.50 1 4 79 C4 G A 4 18.491 19.430 17.590 1.00 7.25 1 4 80 P A A 5 20.916 13.782 17.053 1.00 11.29 1 5 81 O1P A A 5 21.501 14.378 15.813 1.00 12.53 1 5 82 O2P A A 5 21.493 12.707 17.764 1.00 12.18 1 5 83 O5* A A 5 19.470 13.111 16.726 1.00 11.08 1 5 84 C5* A A 5 18.497 13.521 17.633 1.00 9.70 1 5 85 C4* A A 5 17.183 13.954 17.180 1.00 8.12 1 5 86 O4* A A 5 17.060 15.315 16.911 1.00 7.31 1 5 87 C3* A A 5 16.554 13.250 15.916 1.00 7.95 1 5 88 O3* A A 5 15.355 12.727 16.446 1.00 9.02 1 5 89 C2* A A 5 16.430 14.319 14.904 1.00 6.90 1 5 90 C1* A A 5 16.198 15.593 15.735 1.00 5.00 1 5 91 N9 A A 5 16.799 16.715 15.212 1.00 3.87 1 5 92 C8 A A 5 18.126 16.816 14.959 1.00 3.89 1 5 93 N7 A A 5 18.501 18.029 14.532 1.00 3.67 1 5 94 C5 A A 5 17.330 18.700 14.496 1.00 3.50 1 5 95 C6 A A 5 17.043 20.025 14.110 1.00 3.69 1 5 96 N6 A A 5 17.953 20.901 13.643 1.00 4.35 1 5 97 N1 A A 5 15.778 20.441 14.186 1.00 3.58 1 5 98 C2 A A 5 14.879 19.548 14.656 1.00 4.14 1 5 99 N3 A A 5 15.012 18.306 15.053 1.00 3.61 1 5 100 C4 A A 5 16.288 17.958 14.933 1.00 3.22 1 5 101 P +A A 6 14.350 11.964 15.430 1.00 9.39 1 6 102 O1P +A A 6 15.430 11.208 14.769 1.00 9.25 1 6 103 O2P +A A 6 13.391 11.426 16.301 1.00 9.14 1 6 104 O5* +A A 6 13.614 13.190 14.686 1.00 8.26 1 6 105 C5* +A A 6 12.307 13.368 15.156 1.00 8.62 1 6 106 C4* +A A 6 11.634 14.478 14.377 1.00 8.22 1 6 107 O4* +A A 6 12.664 15.378 14.003 1.00 7.78 1 6 108 C3* +A A 6 10.914 14.077 13.063 1.00 8.50 1 6 109 O3* +A A 6 9.553 14.413 13.291 1.00 8.81 1 6 110 C2* +A A 6 11.615 14.848 11.970 1.00 7.58 1 6 111 C1* +A A 6 12.305 15.958 12.713 1.00 6.43 1 6 112 N9 +A A 6 13.555 16.470 12.268 1.00 5.70 1 6 113 C8 +A A 6 14.733 15.880 12.151 1.00 5.15 1 6 114 N7 +A A 6 15.689 16.697 11.722 1.00 5.35 1 6 115 C5 +A A 6 15.050 17.891 11.597 1.00 4.62 1 6 116 C6 +A A 6 15.528 19.132 11.177 1.00 4.52 1 6 117 N6 +A A 6 16.792 19.426 10.824 1.00 4.04 1 6 118 N1 +A A 6 14.643 20.133 11.142 1.00 5.26 1 6 119 C2 +A A 6 13.344 19.911 11.464 1.00 5.17 1 6 120 N3 +A A 6 12.786 18.769 11.858 1.00 5.47 1 6 121 C4 +A A 6 13.747 17.795 11.909 1.00 5.17 1 6 122 P T A 7 8.454 14.058 12.246 1.00 9.10 1 7 123 O1P T A 7 9.155 13.097 11.372 1.00 9.81 1 7 124 O2P T A 7 7.212 13.810 12.876 1.00 9.09 1 7 125 O5* T A 7 7.984 15.463 11.562 1.00 8.52 1 7 126 C5* T A 7 8.901 16.437 11.671 1.00 7.01 1 7 127 C4* T A 7 8.774 17.481 10.603 1.00 6.71 1 7 128 O4* T A 7 10.117 17.919 10.266 1.00 6.28 1 7 129 C3* T A 7 8.122 17.001 9.245 1.00 6.79 1 7 130 O3* T A 7 6.981 17.661 9.058 1.00 8.35 1 7 131 C2* T A 7 9.255 17.011 8.264 1.00 5.14 1 7 132 C1* T A 7 10.259 17.923 8.814 1.00 3.63 1 7 133 N1 T A 7 11.740 17.741 8.612 1.00 2.11 1 7 134 C2 T A 7 12.385 18.908 8.431 1.00 2.00 1 7 135 O2 T A 7 11.854 19.996 8.411 1.00 2.00 1 7 136 N3 T A 7 13.747 18.848 8.243 1.00 2.00 1 7 137 C4 T A 7 14.474 17.683 8.309 1.00 2.00 1 7 138 O4 T A 7 15.730 17.777 8.157 1.00 2.19 1 7 139 C5 T A 7 13.769 16.508 8.556 1.00 2.00 1 7 140 C5M T A 7 14.470 15.192 8.626 1.00 2.00 1 7 141 C6 T A 7 12.443 16.587 8.681 1.00 2.00 1 7 142 P T A 8 6.054 17.990 7.864 1.00 9.73 1 8 143 O1P T A 8 6.317 16.893 6.936 1.00 9.47 1 8 144 O2P T A 8 4.715 18.315 8.340 1.00 8.61 1 8 145 O5* T A 8 6.259 19.478 7.205 1.00 9.06 1 8 146 C5* T A 8 7.638 19.885 7.440 1.00 8.21 1 8 147 C4* T A 8 8.055 20.929 6.498 1.00 7.18 1 8 148 O4* T A 8 9.446 20.969 6.121 1.00 6.82 1 8 149 C3* T A 8 7.299 20.786 5.085 1.00 7.50 1 8 150 O3* T A 8 6.937 22.020 4.789 1.00 8.43 1 8 151 C2* T A 8 8.262 20.022 4.294 1.00 6.46 1 8 152 C1* T A 8 9.683 20.479 4.803 1.00 5.51 1 8 153 N1 T A 8 10.726 19.399 4.823 1.00 4.06 1 8 154 C2 T A 8 11.992 19.855 4.683 1.00 4.00 1 8 155 O2 T A 8 12.359 21.001 4.555 1.00 5.00 1 8 156 N3 T A 8 13.008 18.930 4.717 1.00 4.15 1 8 157 C4 T A 8 12.809 17.572 4.833 1.00 3.50 1 8 158 O4 T A 8 13.863 16.904 4.861 1.00 3.63 1 8 159 C5 T A 8 11.494 17.158 4.951 1.00 3.46 1 8 160 C5M T A 8 11.128 15.709 5.118 1.00 3.53 1 8 161 C6 T A 8 10.524 18.061 4.918 1.00 3.87 1 8 162 P C A 9 6.514 22.806 3.533 1.00 9.39 1 9 163 O1P C A 9 5.646 21.853 2.822 1.00 8.30 1 9 164 O2P C A 9 5.934 24.005 4.111 1.00 8.91 1 9 165 O5* C A 9 7.684 23.633 2.725 1.00 8.74 1 9 166 C5* C A 9 8.918 23.745 3.384 1.00 9.65 1 9 167 C4* C A 9 9.874 24.678 2.626 1.00 10.06 1 9 168 O4* C A 9 11.145 24.031 2.286 1.00 8.90 1 9 169 C3* C A 9 9.286 25.054 1.237 1.00 10.93 1 9 170 O3* C A 9 9.854 26.199 0.695 1.00 13.46 1 9 171 C2* C A 9 9.561 23.771 0.523 1.00 9.56 1 9 172 C1* C A 9 10.988 23.415 1.052 1.00 7.82 1 9 173 N1 C A 9 11.208 21.937 1.186 1.00 7.09 1 9 174 C2 C A 9 12.517 21.579 1.070 1.00 6.46 1 9 175 O2 C A 9 13.411 22.372 0.901 1.00 6.77 1 9 176 N3 C A 9 12.797 20.249 1.126 1.00 6.19 1 9 177 C4 C A 9 11.863 19.264 1.293 1.00 6.10 1 9 178 N4 C A 9 12.261 17.974 1.328 1.00 5.89 1 9 179 C5 C A 9 10.500 19.689 1.363 1.00 6.29 1 9 180 C6 C A 9 10.228 20.962 1.307 1.00 6.27 1 9 181 P G A 10 9.191 26.808 -0.658 1.00 15.95 1 10 182 O1P G A 10 7.963 26.076 -1.080 1.00 15.64 1 10 183 O2P G A 10 9.086 28.180 -0.285 1.00 16.11 1 10 184 O5* G A 10 10.303 26.834 -1.859 1.00 14.76 1 10 185 C5* G A 10 11.485 26.202 -1.343 1.00 13.95 1 10 186 C4* G A 10 12.516 26.035 -2.424 1.00 13.03 1 10 187 O4* G A 10 12.901 24.636 -2.456 1.00 12.19 1 10 188 C3* G A 10 11.942 26.229 -3.895 1.00 12.89 1 10 189 O3* G A 10 13.057 26.197 -4.780 1.00 13.52 1 10 190 C2* G A 10 11.012 25.051 -3.915 1.00 11.82 1 10 191 C1* G A 10 12.040 24.040 -3.434 1.00 11.06 1 10 192 N9 G A 10 11.585 22.811 -3.005 1.00 10.48 1 10 193 C8 G A 10 10.369 22.358 -2.757 1.00 10.44 1 10 194 N7 G A 10 10.309 21.061 -2.494 1.00 10.36 1 10 195 C5 G A 10 11.624 20.666 -2.599 1.00 10.04 1 10 196 C6 G A 10 12.265 19.432 -2.396 1.00 9.94 1 10 197 O6 G A 10 11.576 18.430 -2.022 1.00 10.08 1 10 198 N1 G A 10 13.568 19.379 -2.580 1.00 9.60 1 10 199 C2 G A 10 14.248 20.448 -2.931 1.00 9.75 1 10 200 N2 G A 10 15.473 20.539 -3.167 1.00 9.42 1 10 201 N3 G A 10 13.781 21.667 -3.115 1.00 10.27 1 10 202 C4 G A 10 12.428 21.696 -2.929 1.00 10.18 1 10 203 P C A 11 13.398 27.359 -5.732 1.00 13.93 1 11 204 O1P C A 11 12.205 27.321 -6.610 1.00 14.50 1 11 205 O2P C A 11 13.576 28.686 -5.293 1.00 14.14 1 11 206 O5* C A 11 14.919 27.300 -6.343 1.00 13.45 1 11 207 C5* C A 11 15.845 27.221 -5.246 1.00 12.59 1 11 208 C4* C A 11 16.704 25.951 -5.535 1.00 11.97 1 11 209 O4* C A 11 15.793 24.818 -5.513 1.00 10.83 1 11 210 C3* C A 11 17.410 25.940 -6.880 1.00 11.96 1 11 211 O3* C A 11 18.813 25.908 -6.700 1.00 13.91 1 11 212 C2* C A 11 16.908 24.674 -7.573 1.00 10.70 1 11 213 C1* C A 11 16.313 23.844 -6.545 1.00 8.47 1 11 214 N1 C A 11 15.067 23.061 -6.675 1.00 6.80 1 11 215 C2 C A 11 15.189 21.740 -6.463 1.00 6.18 1 11 216 O2 C A 11 16.259 21.182 -6.298 1.00 6.33 1 11 217 N3 C A 11 14.034 21.008 -6.480 1.00 5.73 1 11 218 C4 C A 11 12.787 21.516 -6.660 1.00 5.79 1 11 219 N4 C A 11 11.724 20.675 -6.601 1.00 6.28 1 11 220 C5 C A 11 12.680 22.900 -6.860 1.00 6.27 1 11 221 C6 C A 11 13.817 23.612 -6.847 1.00 6.52 1 11 222 P G A 12 19.820 26.020 -7.909 1.00 15.54 1 12 223 O1P G A 12 19.211 27.047 -8.788 1.00 14.80 1 12 224 O2P G A 12 21.097 26.205 -7.275 1.00 15.39 1 12 225 O5* G A 12 20.193 24.742 -8.841 1.00 14.36 1 12 226 C5* G A 12 20.197 23.469 -8.363 1.00 12.25 1 12 227 C4* G A 12 20.303 22.358 -9.384 1.00 10.26 1 12 228 O4* G A 12 19.109 21.499 -9.353 1.00 8.67 1 12 229 C3* G A 12 20.484 22.584 -10.889 1.00 9.43 1 12 230 O3* G A 12 20.996 21.358 -11.418 1.00 9.60 1 12 231 C2* G A 12 19.011 22.702 -11.382 1.00 8.67 1 12 232 C1* G A 12 18.505 21.399 -10.630 1.00 7.26 1 12 233 N9 G A 12 17.123 21.414 -10.476 1.00 6.25 1 12 234 C8 G A 12 16.299 22.434 -10.537 1.00 5.80 1 12 235 N7 G A 12 15.013 22.128 -10.346 1.00 5.43 1 12 236 C5 G A 12 15.038 20.826 -10.136 1.00 5.96 1 12 237 C6 G A 12 14.002 19.897 -9.813 1.00 6.26 1 12 238 O6 G A 12 12.791 20.216 -9.763 1.00 6.48 1 12 239 N1 G A 12 14.338 18.628 -9.620 1.00 6.28 1 12 240 C2 G A 12 15.645 18.286 -9.716 1.00 6.51 1 12 241 N2 G A 12 15.983 17.106 -9.543 1.00 6.80 1 12 242 N3 G A 12 16.715 19.042 -10.002 1.00 6.36 1 12 243 C4 G A 12 16.314 20.314 -10.196 1.00 6.22 1 12 245 O5* C B 13 8.222 11.326 -8.855 1.00 15.65 1 1 246 C5* C B 13 9.373 10.642 -9.352 1.00 15.54 1 1 247 C4* C B 13 10.676 11.337 -9.066 1.00 14.87 1 1 248 O4* C B 13 10.581 12.738 -9.458 1.00 13.87 1 1 249 C3* C B 13 11.186 11.414 -7.645 1.00 14.83 1 1 250 O3* C B 13 12.544 10.961 -7.654 1.00 16.08 1 1 251 C2* C B 13 11.187 12.859 -7.271 1.00 14.49 1 1 252 C1* C B 13 11.626 13.389 -8.738 1.00 13.41 1 1 253 N1 C B 13 11.307 14.823 -8.826 1.00 12.83 1 1 254 C2 C B 13 12.332 15.675 -8.917 1.00 12.68 1 1 255 O2 C B 13 13.512 15.340 -8.933 1.00 12.70 1 1 256 N3 C B 13 12.006 16.999 -8.977 1.00 12.58 1 1 257 C4 C B 13 10.709 17.483 -8.989 1.00 12.75 1 1 258 N4 C B 13 10.458 18.810 -9.079 1.00 12.36 1 1 259 C5 C B 13 9.661 16.550 -8.894 1.00 12.78 1 1 260 C6 C B 13 9.990 15.262 -8.820 1.00 12.70 1 1 261 P G B 14 12.690 9.605 -6.798 1.00 16.85 1 2 262 O1P G B 14 11.537 9.701 -5.862 1.00 17.00 1 2 263 O2P G B 14 12.668 8.632 -7.817 1.00 17.38 1 2 264 O5* G B 14 14.145 9.500 -6.158 1.00 16.11 1 2 265 C5* G B 14 15.163 9.859 -7.164 1.00 14.50 1 2 266 C4* G B 14 15.790 11.120 -6.604 1.00 12.77 1 2 267 O4* G B 14 14.898 12.194 -6.556 1.00 11.42 1 2 268 C3* G B 14 16.260 11.054 -5.123 1.00 12.04 1 2 269 O3* G B 14 17.591 10.598 -5.146 1.00 12.39 1 2 270 C2* G B 14 16.262 12.480 -4.626 1.00 11.26 1 2 271 C1* G B 14 15.801 13.270 -5.803 1.00 10.28 1 2 272 N9 G B 14 14.856 14.270 -5.610 1.00 9.63 1 2 273 C8 G B 14 13.542 14.057 -5.373 1.00 9.04 1 2 274 N7 G B 14 12.829 15.161 -5.352 1.00 8.81 1 2 275 C5 G B 14 13.732 16.143 -5.592 1.00 8.20 1 2 276 C6 G B 14 13.594 17.526 -5.667 1.00 8.07 1 2 277 O6 G B 14 12.477 18.102 -5.536 1.00 7.92 1 2 278 N1 G B 14 14.687 18.217 -5.915 1.00 8.17 1 2 279 C2 G B 14 15.858 17.601 -6.077 1.00 8.34 1 2 280 N2 G B 14 16.931 18.157 -6.293 1.00 8.65 1 2 281 N3 G B 14 16.122 16.301 -6.038 1.00 9.07 1 2 282 C4 G B 14 14.971 15.625 -5.778 1.00 8.90 1 2 283 P C B 15 18.203 10.230 -3.704 1.00 12.55 1 3 284 O1P C B 15 16.980 9.918 -2.939 1.00 12.11 1 3 285 O2P C B 15 19.254 9.482 -4.234 1.00 12.03 1 3 286 O5* C B 15 18.866 11.580 -3.087 1.00 11.11 1 3 287 C5* C B 15 19.695 12.305 -3.994 1.00 8.34 1 3 288 C4* C B 15 19.655 13.791 -3.719 1.00 6.55 1 3 289 O4* C B 15 18.251 14.196 -3.748 1.00 5.66 1 3 290 C3* C B 15 20.094 14.402 -2.402 1.00 6.33 1 3 291 O3* C B 15 21.490 14.509 -2.279 1.00 7.08 1 3 292 C2* C B 15 19.411 15.781 -2.438 1.00 5.30 1 3 293 C1* C B 15 18.182 15.609 -3.249 1.00 3.89 1 3 294 N1 C B 15 16.811 15.659 -2.661 1.00 3.01 1 3 295 C2 C B 15 16.171 16.843 -2.728 1.00 2.57 1 3 296 O2 C B 15 16.550 17.899 -3.135 1.00 2.71 1 3 297 N3 C B 15 14.881 16.857 -2.232 1.00 2.33 1 3 298 C4 C B 15 14.217 15.790 -1.701 1.00 2.00 1 3 299 N4 C B 15 12.952 16.096 -1.357 1.00 2.84 1 3 300 C5 C B 15 14.888 14.600 -1.676 1.00 2.35 1 3 301 C6 C B 15 16.143 14.563 -2.159 1.00 2.63 1 3 302 P G B 16 22.164 14.812 -0.850 1.00 7.50 1 4 303 O1P G B 16 21.181 14.043 0.003 1.00 7.57 1 4 304 O2P G B 16 23.516 14.463 -0.806 1.00 6.37 1 4 305 O5* G B 16 22.057 16.414 -0.601 1.00 6.78 1 4 306 C5* G B 16 23.124 17.205 -1.032 1.00 6.04 1 4 307 C4* G B 16 22.528 18.626 -0.934 1.00 6.27 1 4 308 O4* G B 16 21.116 18.466 -1.102 1.00 5.59 1 4 309 C3* G B 16 22.707 19.218 0.522 1.00 7.65 1 4 310 O3* G B 16 23.160 20.477 0.396 1.00 9.71 1 4 311 C2* G B 16 21.397 18.967 1.169 1.00 6.63 1 4 312 C1* G B 16 20.368 19.077 -0.113 1.00 4.55 1 4 313 N9 G B 16 19.198 18.459 0.296 1.00 3.26 1 4 314 C8 G B 16 19.106 17.269 0.869 1.00 3.23 1 4 315 N7 G B 16 17.858 16.921 1.211 1.00 2.92 1 4 316 C5 G B 16 17.123 17.971 0.862 1.00 2.42 1 4 317 C6 G B 16 15.721 18.215 0.977 1.00 2.96 1 4 318 O6 G B 16 14.879 17.412 1.485 1.00 2.37 1 4 319 N1 G B 16 15.262 19.406 0.506 1.00 2.86 1 4 320 C2 G B 16 16.165 20.273 0.016 1.00 2.37 1 4 321 N2 G B 16 15.803 21.356 -0.364 1.00 2.61 1 4 322 N3 G B 16 17.509 20.184 -0.141 1.00 2.90 1 4 323 C4 G B 16 17.897 18.948 0.319 1.00 2.92 1 4 324 P A B 17 23.756 21.456 1.484 1.00 11.13 1 5 325 O1P A B 17 24.025 20.764 2.733 1.00 10.11 1 5 326 O2P A B 17 24.828 22.085 0.770 1.00 10.93 1 5 327 O5* A B 17 22.714 22.723 1.575 1.00 10.68 1 5 328 C5* A B 17 21.544 22.396 0.688 1.00 10.61 1 5 329 C4* A B 17 20.691 23.669 0.734 1.00 10.36 1 5 330 O4* A B 17 19.310 23.303 0.938 1.00 10.14 1 5 331 C3* A B 17 20.977 24.590 1.939 1.00 10.66 1 5 332 O3* A B 17 20.595 25.890 1.728 1.00 12.26 1 5 333 C2* A B 17 20.201 23.886 3.013 1.00 10.00 1 5 334 C1* A B 17 18.873 23.486 2.273 1.00 8.13 1 5 335 N9 A B 17 18.484 22.225 2.811 1.00 7.20 1 5 336 C8 A B 17 19.297 21.221 3.116 1.00 6.52 1 5 337 N7 A B 17 18.608 20.197 3.577 1.00 6.69 1 5 338 C5 A B 17 17.327 20.559 3.571 1.00 6.07 1 5 339 C6 A B 17 16.149 19.893 3.964 1.00 6.40 1 5 340 N6 A B 17 16.043 18.647 4.449 1.00 6.13 1 5 341 N1 A B 17 14.997 20.598 3.880 1.00 6.69 1 5 342 C2 A B 17 15.020 21.814 3.342 1.00 6.40 1 5 343 N3 A B 17 16.076 22.530 2.943 1.00 6.88 1 5 344 C4 A B 17 17.211 21.810 3.109 1.00 6.46 1 5 345 P +A B 18 20.730 27.100 2.720 1.00 13.16 1 6 346 O1P +A B 18 21.563 26.531 3.831 1.00 12.52 1 6 347 O2P +A B 18 21.145 28.318 2.111 1.00 13.03 1 6 348 O5* +A B 18 19.209 27.689 3.004 1.00 11.63 1 6 349 C5* +A B 18 18.235 26.835 2.839 1.00 10.90 1 6 350 C4* +A B 18 16.954 27.090 3.542 1.00 10.75 1 6 351 O4* +A B 18 16.434 25.843 4.006 1.00 10.83 1 6 352 C3* +A B 18 17.011 27.941 4.859 1.00 11.56 1 6 353 O3* +A B 18 15.746 28.459 5.071 1.00 11.39 1 6 354 C2* +A B 18 17.397 26.859 5.932 1.00 10.93 1 6 355 C1* +A B 18 16.398 25.767 5.454 1.00 9.47 1 6 356 N9 +A B 18 16.818 24.509 5.841 1.00 8.41 1 6 357 C8 +A B 18 18.078 24.063 5.951 1.00 8.17 1 6 358 N7 +A B 18 18.164 22.806 6.355 1.00 7.83 1 6 359 C5 +A B 18 16.855 22.460 6.510 1.00 7.91 1 6 360 C6 +A B 18 16.282 21.229 6.936 1.00 7.63 1 6 361 N6 +A B 18 17.010 20.118 7.217 1.00 7.05 1 6 362 N1 +A B 18 14.947 21.182 6.978 1.00 7.70 1 6 363 C2 +A B 18 14.223 22.240 6.621 1.00 7.91 1 6 364 N3 +A B 18 14.647 23.464 6.221 1.00 8.32 1 6 365 C4 +A B 18 16.007 23.464 6.191 1.00 7.94 1 6 366 P T B 19 15.373 29.364 6.288 1.00 12.23 1 7 367 O1P T B 19 16.640 29.683 7.038 1.00 12.06 1 7 368 O2P T B 19 14.387 30.221 5.773 1.00 10.80 1 7 369 O5* T B 19 14.500 28.405 7.334 1.00 10.68 1 7 370 C5* T B 19 13.305 27.973 6.513 1.00 9.17 1 7 371 C4* T B 19 12.577 27.063 7.483 1.00 8.09 1 7 372 O4* T B 19 13.636 26.118 7.842 1.00 7.77 1 7 373 C3* T B 19 12.130 27.625 8.824 1.00 8.25 1 7 374 O3* T B 19 10.705 27.684 8.937 1.00 8.60 1 7 375 C2* T B 19 12.761 26.701 9.914 1.00 7.45 1 7 376 C1* T B 19 13.222 25.520 9.119 1.00 6.05 1 7 377 N1 T B 19 14.428 24.724 9.449 1.00 4.93 1 7 378 C2 T B 19 14.169 23.442 9.789 1.00 4.93 1 7 379 O2 T B 19 13.018 22.988 9.881 1.00 5.19 1 7 380 N3 T B 19 15.255 22.633 10.079 1.00 4.66 1 7 381 C4 T B 19 16.560 23.055 9.984 1.00 4.87 1 7 382 O4 T B 19 17.464 22.180 10.231 1.00 5.11 1 7 383 C5 T B 19 16.785 24.389 9.592 1.00 4.54 1 7 384 C5M T B 19 18.158 24.990 9.424 1.00 4.45 1 7 385 C6 T B 19 15.726 25.145 9.343 1.00 4.70 1 7 386 P T B 20 10.144 28.370 10.267 1.00 8.92 1 8 387 O1P T B 20 11.024 29.510 10.470 1.00 8.85 1 8 388 O2P T B 20 8.755 28.660 10.216 1.00 8.39 1 8 389 O5* T B 20 10.220 27.117 11.279 1.00 8.39 1 8 390 C5* T B 20 9.119 26.211 10.768 1.00 7.96 1 8 391 C4* T B 20 9.171 25.148 11.802 1.00 8.04 1 8 392 O4* T B 20 10.612 24.781 11.821 1.00 7.44 1 8 393 C3* T B 20 8.810 25.447 13.270 1.00 8.46 1 8 394 O3* T B 20 7.991 24.346 13.715 1.00 10.52 1 8 395 C2* T B 20 10.104 25.428 14.058 1.00 7.23 1 8 396 C1* T B 20 10.865 24.438 13.237 1.00 6.21 1 8 397 N1 T B 20 12.342 24.338 13.292 1.00 5.70 1 8 398 C2 T B 20 12.767 23.084 13.578 1.00 5.14 1 8 399 O2 T B 20 12.007 22.172 13.821 1.00 5.20 1 8 400 N3 T B 20 14.123 22.917 13.652 1.00 5.10 1 8 401 C4 T B 20 15.076 23.870 13.369 1.00 5.12 1 8 402 O4 T B 20 16.303 23.509 13.459 1.00 5.61 1 8 403 C5 T B 20 14.595 25.134 13.048 1.00 5.25 1 8 404 C5M T B 20 15.523 26.257 12.738 1.00 5.41 1 8 405 C6 T B 20 13.268 25.333 13.028 1.00 5.77 1 8 406 P C B 21 6.902 24.685 14.816 1.00 12.05 1 9 407 O1P C B 21 7.215 26.046 15.257 1.00 11.64 1 9 408 O2P C B 21 5.649 24.258 14.320 1.00 11.75 1 9 409 O5* C B 21 7.126 23.541 15.995 1.00 12.43 1 9 410 C5* C B 21 8.403 22.916 15.967 1.00 12.02 1 9 411 C4* C B 21 8.299 21.679 16.835 1.00 12.50 1 9 412 O4* C B 21 9.585 20.961 16.864 1.00 12.28 1 9 413 C3* C B 21 8.022 21.918 18.370 1.00 12.85 1 9 414 O3* C B 21 7.266 20.840 18.883 1.00 13.77 1 9 415 C2* C B 21 9.384 22.233 18.858 1.00 11.48 1 9 416 C1* C B 21 10.386 21.463 17.869 1.00 9.83 1 9 417 N1 C B 21 11.542 22.280 17.426 1.00 8.61 1 9 418 C2 C B 21 12.768 21.641 17.496 1.00 8.24 1 9 419 O2 C B 21 12.983 20.485 17.819 1.00 8.10 1 9 420 N3 C B 21 13.893 22.378 17.179 1.00 7.94 1 9 421 C4 C B 21 13.839 23.710 16.808 1.00 7.66 1 9 422 N4 C B 21 15.015 24.318 16.518 1.00 7.59 1 9 423 C5 C B 21 12.570 24.341 16.790 1.00 7.97 1 9 424 C6 C B 21 11.520 23.606 17.102 1.00 8.13 1 9 425 P G B 22 6.657 20.904 20.407 1.00 15.22 1 10 426 O1P G B 22 7.112 22.262 20.804 1.00 14.86 1 10 427 O2P G B 22 5.273 20.542 20.551 1.00 13.91 1 10 428 O5* G B 22 7.309 19.533 21.038 1.00 12.92 1 10 429 C5* G B 22 8.645 19.436 20.506 1.00 11.74 1 10 430 C4* G B 22 9.713 19.409 21.529 1.00 10.17 1 10 431 O4* G B 22 10.917 20.116 21.322 1.00 8.50 1 10 432 C3* G B 22 9.379 19.867 22.984 1.00 10.46 1 10 433 O3* G B 22 10.265 18.921 23.660 1.00 11.51 1 10 434 C2* G B 22 9.850 21.311 23.046 1.00 8.27 1 10 435 C1* G B 22 11.247 21.008 22.440 1.00 6.89 1 10 436 N9 G B 22 11.937 22.028 21.826 1.00 6.06 1 10 437 C8 G B 22 11.430 23.151 21.278 1.00 5.36 1 10 438 N7 G B 22 12.336 23.918 20.689 1.00 4.82 1 10 439 C5 G B 22 13.494 23.213 20.852 1.00 4.51 1 10 440 C6 G B 22 14.823 23.503 20.488 1.00 4.38 1 10 441 O6 G B 22 15.102 24.562 19.864 1.00 4.79 1 10 442 N1 G B 22 15.756 22.619 20.795 1.00 4.26 1 10 443 C2 G B 22 15.410 21.516 21.487 1.00 4.19 1 10 444 N2 G B 22 16.259 20.689 21.826 1.00 3.83 1 10 445 N3 G B 22 14.211 21.107 21.901 1.00 4.58 1 10 446 C4 G B 22 13.294 22.028 21.513 1.00 4.91 1 10 447 P C B 23 9.610 18.410 25.037 1.00 13.78 1 11 448 O1P C B 23 8.982 19.590 25.695 1.00 13.38 1 11 449 O2P C B 23 8.968 17.347 24.386 1.00 13.40 1 11 450 O5* C B 23 10.753 17.711 25.994 1.00 12.94 1 11 451 C5* C B 23 11.899 18.568 25.872 1.00 12.48 1 11 452 C4* C B 23 13.189 17.837 26.190 1.00 11.87 1 11 453 O4* C B 23 14.176 18.291 25.223 1.00 11.87 1 11 454 C3* C B 23 13.766 18.156 27.570 1.00 11.55 1 11 455 O3* C B 23 14.164 16.987 28.291 1.00 11.52 1 11 456 C2* C B 23 14.918 19.068 27.323 1.00 11.12 1 11 457 C1* C B 23 14.932 19.345 25.782 1.00 10.68 1 11 458 N1 C B 23 14.485 20.741 25.456 1.00 9.72 1 11 459 C2 C B 23 15.488 21.521 24.970 1.00 9.67 1 11 460 O2 C B 23 16.653 21.214 24.751 1.00 9.49 1 11 461 N3 C B 23 15.154 22.819 24.664 1.00 10.06 1 11 462 C4 C B 23 13.896 23.372 24.884 1.00 9.97 1 11 463 N4 C B 23 13.747 24.667 24.518 1.00 10.09 1 11 464 C5 C B 23 12.909 22.521 25.413 1.00 9.47 1 11 465 C6 C B 23 13.260 21.284 25.670 1.00 9.31 1 11 466 P G B 24 14.865 17.189 29.735 1.00 11.72 1 12 467 O1P G B 24 13.856 18.051 30.404 1.00 11.71 1 12 468 O2P G B 24 15.277 15.862 30.004 1.00 12.21 1 12 469 O5* G B 24 16.279 17.907 29.912 1.00 9.18 1 12 470 C5* G B 24 17.405 17.206 29.560 1.00 7.08 1 12 471 C4* G B 24 18.401 18.304 29.268 1.00 6.36 1 12 472 O4* G B 24 17.825 19.315 28.476 1.00 5.50 1 12 473 C3* G B 24 18.884 19.060 30.557 1.00 5.67 1 12 474 O3* G B 24 19.893 18.195 31.071 1.00 6.82 1 12 475 C2* G B 24 19.302 20.344 30.013 1.00 4.38 1 12 476 C1* G B 24 18.468 20.595 28.816 1.00 3.45 1 12 477 N9 G B 24 17.431 21.525 28.760 1.00 2.12 1 12 478 C8 G B 24 16.159 21.379 29.166 1.00 2.00 1 12 479 N7 G B 24 15.380 22.436 28.901 1.00 2.00 1 12 480 C5 G B 24 16.244 23.286 28.272 1.00 2.00 1 12 481 C6 G B 24 16.018 24.557 27.704 1.00 2.04 1 12 482 O6 G B 24 14.894 25.157 27.738 1.00 2.60 1 12 483 N1 G B 24 17.047 25.154 27.092 1.00 2.00 1 12 484 C2 G B 24 18.209 24.495 27.017 1.00 2.00 1 12 485 N2 G B 24 19.173 25.089 26.511 1.00 2.22 1 12 486 N3 G B 24 18.556 23.306 27.500 1.00 2.00 1 12 487 C4 G B 24 17.489 22.773 28.126 1.00 2.00 1 12 489 C6M +A A 6 17.647 18.346 10.892 1.00 4.39 1 6 490 C6M +A B 18 18.434 20.332 7.141 1.00 6.68 1 6 491 O1 HOH S 25 17.687 25.672 -10.801 1.00 10.02 2 . 492 O2 HOH S 26 9.687 22.307 27.195 1.00 28.04 2 . 493 O3 HOH S 27 5.605 18.820 13.966 1.00 30.80 2 . 494 O4 HOH S 28 14.575 12.525 11.203 1.00 29.25 2 . 495 O5 HOH S 29 1.095 3.844 28.581 1.00 14.94 2 . 496 O6 HOH S 30 20.980 22.311 9.539 1.00 10.63 2 . 497 O7 HOH S 31 8.071 20.245 -5.987 1.00 24.65 2 . 498 O8 HOH S 32 11.460 9.961 4.510 1.00 13.37 2 . 499 O9 HOH S 33 13.457 12.402 2.135 1.00 17.94 2 . 500 O10 HOH S 34 15.195 11.332 0.125 1.00 20.06 2 . 501 O11 HOH S 35 12.993 11.684 6.564 1.00 4.25 2 . 502 O12 HOH S 36 11.164 9.946 1.441 1.00 14.18 2 . 503 O13 HOH S 37 5.771 16.230 20.281 1.00 26.82 2 . 504 O14 HOH S 38 21.086 24.691 12.381 1.00 24.39 2 . 505 O15 HOH S 39 2.323 28.474 15.137 1.00 20.91 2 . 506 O16 HOH S 40 10.136 31.266 0.271 1.00 23.35 2 . 507 O17 HOH S 41 5.609 14.323 -6.121 1.00 19.40 2 . 508 O18 HOH S 42 17.527 13.134 9.300 1.00 19.22 2 . 509 O19 HOH S 43 1.350 6.519 24.787 1.00 25.46 2 . 510 O20 HOH S 44 8.671 21.365 -10.116 1.00 15.94 2 . 511 O21 HOH S 45 18.851 29.144 12.521 1.00 31.30 2 . 512 O22 HOH S 46 4.805 28.166 4.531 1.00 20.92 2 . 513 O23 HOH S 47 4.175 28.146 9.065 1.00 34.02 2 . 514 O24 HOH S 48 18.341 14.752 11.603 1.00 23.93 2 . 515 O25 HOH S 49 20.982 15.689 10.459 1.00 19.17 2 . 516 O26 HOH S 50 21.183 17.103 4.734 1.00 20.21 2 . 517 O27 HOH S 51 12.023 19.453 31.398 1.00 19.54 2 . 518 O28 HOH S 52 0.338 22.160 11.388 1.00 31.76 2 . 519 O29 HOH S 53 10.889 12.460 19.913 1.00 32.00 2 . 520 O30 HOH S 54 15.774 5.050 -1.218 1.00 16.30 2 . 521 O31 HOH S 55 1.019 19.534 11.110 1.00 25.32 2 . 522 O32 HOH S 56 15.513 28.719 20.442 1.00 8.61 2 . 523 O33 HOH S 57 11.942 28.368 26.423 1.00 27.48 2 . 524 O34 HOH S 58 8.170 19.890 -1.823 1.00 22.98 2 . 525 O35 HOH S 59 11.072 28.064 23.782 1.00 21.37 2 . 526 O36 HOH S 60 4.357 26.146 18.038 1.00 22.75 2 . 527 O37 HOH S 61 14.887 6.824 -4.391 1.00 14.78 2 . 528 O38 HOH S 62 8.004 31.656 4.652 1.00 13.39 2 . 529 O39 HOH S 63 6.807 23.514 24.214 1.00 27.88 2 . 530 O40 HOH S 64 11.658 30.601 -6.350 1.00 25.69 2 . 531 O41 HOH S 65 2.058 18.861 7.351 1.00 29.42 2 . 532 O42 HOH S 66 19.465 29.789 -7.468 1.00 2.89 2 . 533 O43 HOH S 67 8.199 20.776 11.476 1.00 24.79 2 . 534 O44 HOH S 68 3.778 22.584 14.153 1.00 20.08 2 . 535 O45 HOH S 69 14.748 27.623 16.162 1.00 3.09 2 . 536 O46 HOH S 70 4.235 16.994 17.880 1.00 21.83 2 . 537 O47 HOH S 71 10.462 13.691 -12.059 1.00 19.36 2 . 538 O48 HOH S 72 11.387 28.824 1.065 1.00 22.19 2 . 539 O49 HOH S 73 12.633 3.183 -2.298 1.00 20.48 2 . 540 O50 HOH S 74 19.440 27.468 -1.012 1.00 30.26 2 . 541 O51 HOH S 75 17.849 31.594 17.978 1.00 34.30 2 . 542 O52 HOH S 76 9.585 30.141 2.878 1.00 37.89 2 . 543 O53 HOH S 77 16.139 11.790 2.811 1.00 26.89 2 . 544 O54 HOH S 78 9.668 15.177 -4.026 1.00 20.02 2 . 545 O55 HOH S 79 22.605 14.994 3.278 1.00 29.39 2 . 546 O56 HOH S 80 19.506 24.526 15.684 1.00 29.94 2 . 547 O57 HOH S 81 10.504 20.133 12.938 1.00 29.88 2 . 548 O58 HOH S 82 5.202 24.361 11.241 1.00 37.18 2 . 549 O59 HOH S 83 5.373 21.418 11.274 1.00 25.74 2 . 550 O60 HOH S 84 17.145 15.637 7.822 1.00 26.23 2 . 551 O61 HOH S 85 18.884 28.624 7.814 1.00 17.71 2 . 552 O62 HOH S 86 16.173 13.044 5.494 1.00 30.40 2 . 553 O63 HOH S 87 18.842 15.348 5.376 1.00 22.48 2 . 554 O64 HOH S 88 17.619 29.739 -9.732 1.00 27.68 2 . 555 O65 HOH S 89 18.267 25.101 13.064 1.00 22.32 2 . 556 O66 HOH S 90 20.931 18.777 13.434 1.00 27.30 2 . 557 O67 HOH S 91 9.475 18.134 -12.268 1.00 21.60 2 . 558 O68 HOH S 92 18.460 17.977 4.696 1.00 17.82 2 . 559 O69 HOH S 93 13.120 29.232 20.849 1.00 17.74 2 . 560 O70 HOH S 94 19.996 22.299 12.841 1.00 22.01 2 . 561 O71 HOH S 95 22.394 20.381 15.379 1.00 39.16 2 . 562 O72 HOH S 96 5.792 19.176 -3.105 1.00 28.08 2 . 563 O73 HOH S 97 7.625 17.001 -3.699 1.00 32.97 2 . 564 O74 HOH S 98 13.916 6.607 -7.205 1.00 34.66 2 . 565 O75 HOH S 99 23.949 27.371 -8.016 1.00 33.93 2 . 566 O76 HOH S 100 9.729 14.991 23.492 1.00 29.59 2 . 567 O77 HOH S 101 6.406 29.185 11.263 1.00 33.76 2 . 568 O78 HOH S 102 12.267 17.820 21.022 1.00 24.60 2 . 569 O79 HOH S 103 18.338 28.725 20.012 1.00 29.74 2 . 570 O80 HOH S 104 18.777 15.761 19.379 1.00 36.32 2 . 571 O81 HOH S 105 18.997 13.503 1.977 1.00 29.01 2 . 572 O82 HOH S 106 11.565 24.097 5.411 1.00 18.33 2 . 573 O83 HOH S 107 20.667 22.342 6.682 1.00 25.85 2 . 574 O84 HOH S 108 3.169 16.031 10.269 1.00 27.74 2 . 575 O85 HOH S 109 16.113 29.912 16.291 1.00 21.45 2 . 576 O86 HOH S 110 17.551 27.315 16.384 1.00 20.07 2 . 577 O87 HOH S 111 28.177 18.376 16.755 1.00 25.82 2 . ################ ## ATOM_SITES ## ################ _atom_sites.entry_id BDLB13 _atom_sites.fract_transf_matrix[1][1] 0.039032 _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] 0.014854 ########## ## CELL ## ########## _cell.entry_id BDLB13 _cell.length_a 25.620 _cell.length_b 40.390 _cell.length_c 67.320 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 ############### ## CHEM_COMP ## ############### loop_ _chem_comp.id _chem_comp.name _chem_comp.mon_nstd_flag _chem_comp.mon_nstd_class _chem_comp.mon_nstd_parent A ADENINE no . . T THYMINE no . . C CYTOSINE no . . G GUANINE no . . +A METHYLADENINE yes 'METHYLATED ADENINE' ADENINE 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 ; Methylation of the Ecori Recognition Site Does not Alter DNA Conformation. The Crystal Structure of d(CGCGAm6ATTCGCG) at 2.0 Angstroms Resolution ; US 'J.Biol.Chem.' 263 17872 1988 17879 JBCHA3 0021-9258 ##################### ## CITATION_AUTHOR ## ##################### loop_ _citation_author.citation_id _citation_author.name primary 'Frederick, C. A.' primary 'Quigley, G. J.' primary 'Van Der Marel, G. A.' primary 'Van Boom, J. H.' primary 'Wang, A. H. J.' primary 'Rich, A.' ############### ## COMPUTING ## ############### _computing.entry_id BDLB13 _computing.structure_refinement 'NUCLSQ' ############ ## DIFFRN ## ############ _diffrn.id ds1 _diffrn.crystal_id 1 _diffrn.ambient_temp 288.00 ######################## ## DIFFRN_MEASUREMENT ## ######################## _diffrn_measurement.diffrn_id ds1 _diffrn_measurement.device DIFFRACTOMETER _diffrn_measurement.device_type 'NICOLET' ###################### ## DIFFRN_RADIATION ## ###################### _diffrn_radiation.diffrn_id ds1 _diffrn_radiation.wavelength_id 1 ################################# ## DIFFRN_RADIATION_WAVELENGTH ## ################################# _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0 ############ ## 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.nstd_monomer _entity_poly.number_of_monomers _entity_poly.type 1 yes 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_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 'MPD' 1 2 1 'Na Cacodylate' 1 3 1 'MgCl2' 1 4 1 'SPERMINE' 1 5 2 'MPD' ############ ## STRUCT ## ############ _struct.entry_id BDLB13 _struct.title ; 5'-D(*CP*GP*CP*GP*AP*(M)AP*TP*TP*CP*GP*CP*G)-3' ; ##################### ## STRUCT_KEYWORDS ## ##################### _struct_keywords.entry_id BDLB13 _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' 1 'METHYLATED ADENINE' 1 'MODIFIED ADENINE' ################# ## 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 ; covale 'AUTHOR JUDGEMENT' ################# ## 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 33 covale +A A 6 N6 1_555 +A A 6 C6M 1_555 'MODIFIER COVALENT LINK' 34 covale +A B 6 N6 1_555 +A B 6 C6M 1_555 'MODIFIER COVALENT LINK' ############## ## SYMMETRY ## ############## _symmetry.entry_id BDLB13 _symmetry.space_group_name_H-M 'P 21 21 21'