# -------------------------------------------------------------------------- # # Example CIF for a DNA-Drug complex structure with a single strand # 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_DDF040 ############### ## ENTRY ## ############### _entry.id DDF040 ############### ## 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* T A 1 -18.744 20.195 22.722 1.00 36.68 1 1 2 C5* T A 1 -18.262 20.915 23.867 1.00 4.63 1 1 3 C4* T A 1 -16.837 20.481 24.110 1.00 5.29 1 1 4 O4* T A 1 -16.624 19.321 24.810 1.00 18.73 1 1 5 C3* T A 1 -15.996 20.366 22.849 1.00 17.42 1 1 6 O3* T A 1 -14.873 21.260 23.067 1.00 28.51 1 1 7 C2* T A 1 -15.557 18.910 22.855 1.00 11.81 1 1 8 C1* T A 1 -15.478 18.540 24.365 1.00 10.48 1 1 9 N1 T A 1 -15.982 17.123 24.450 1.00 11.01 1 1 10 C2 T A 1 -15.097 16.125 24.720 1.00 2.00 1 1 11 O2 T A 1 -13.921 16.352 24.884 1.00 12.06 1 1 12 N3 T A 1 -15.610 14.893 24.810 1.00 2.92 1 1 13 C4 T A 1 -16.896 14.604 24.630 1.00 2.00 1 1 14 O4 T A 1 -17.324 13.422 24.693 1.00 9.78 1 1 15 C5 T A 1 -17.820 15.669 24.360 1.00 8.71 1 1 16 C5M T A 1 -19.265 15.403 24.132 1.00 12.27 1 1 17 C6 T A 1 -17.330 16.904 24.275 1.00 10.82 1 1 18 P G A 2 -14.347 22.307 21.991 1.00 40.20 1 2 19 O1P G A 2 -13.338 23.125 22.722 1.00 63.29 1 2 20 O2P G A 2 -15.450 23.108 21.392 1.00 40.57 1 2 21 O5* G A 2 -13.658 21.310 20.905 1.00 34.26 1 2 22 C5* G A 2 -12.291 20.909 21.085 1.00 20.80 1 2 23 C4* G A 2 -11.980 19.910 19.972 1.00 16.93 1 2 24 O4* G A 2 -12.977 18.898 19.945 1.00 17.70 1 2 25 C3* G A 2 -12.022 20.573 18.605 1.00 20.26 1 2 26 O3* G A 2 -10.775 20.422 17.932 1.00 37.10 1 2 27 C2* G A 2 -13.204 19.910 17.911 1.00 21.57 1 2 28 C1* G A 2 -13.064 18.557 18.541 1.00 12.82 1 2 29 N9 G A 2 -14.212 17.697 18.409 1.00 4.96 1 2 30 C8 G A 2 -15.517 18.055 18.398 1.00 2.00 1 2 31 N7 G A 2 -16.327 17.024 18.308 1.00 8.72 1 2 32 C5 G A 2 -15.506 15.910 18.266 1.00 3.32 1 2 33 C6 G A 2 -15.812 14.532 18.223 1.00 2.00 1 2 34 O6 G A 2 -16.840 13.910 18.091 1.00 4.77 1 2 35 N1 G A 2 -14.694 13.728 18.266 1.00 2.51 1 2 36 C2 G A 2 -13.445 14.221 18.329 1.00 2.00 1 2 37 N2 G A 2 -12.532 13.288 18.366 1.00 2.00 1 2 38 N3 G A 2 -13.103 15.495 18.393 1.00 8.79 1 2 39 C4 G A 2 -14.181 16.310 18.345 1.00 2.00 1 2 40 P G A 3 -10.084 21.571 17.026 1.00 26.26 1 3 41 O1P G A 3 -10.988 21.881 15.923 1.00 29.51 1 3 42 O2P G A 3 -9.568 22.786 17.757 1.00 40.14 1 3 43 O5* G A 3 -8.804 20.680 16.570 1.00 13.32 1 3 44 C5* G A 3 -7.963 20.069 17.598 1.00 12.91 1 3 45 C4* G A 3 -7.619 18.719 16.989 1.00 20.72 1 3 46 O4* G A 3 -8.663 17.764 16.962 1.00 17.26 1 3 47 C3* G A 3 -7.131 18.884 15.547 1.00 15.34 1 3 48 O3* G A 3 -6.036 17.999 15.341 1.00 22.87 1 3 49 C2* G A 3 -8.350 18.391 14.768 1.00 29.11 1 3 50 C1* G A 3 -8.815 17.229 15.627 1.00 12.65 1 3 51 N9 G A 3 -10.263 17.022 15.420 1.00 10.91 1 3 52 C8 G A 3 -11.221 17.968 15.436 1.00 10.59 1 3 53 N7 G A 3 -12.417 17.445 15.282 1.00 5.42 1 3 54 C5 G A 3 -12.226 16.097 15.219 1.00 6.12 1 3 55 C6 G A 3 -13.176 15.030 15.054 1.00 2.00 1 3 56 O6 G A 3 -14.394 15.139 14.933 1.00 10.43 1 3 57 N1 G A 3 -12.596 13.803 14.996 1.00 2.00 1 3 58 C2 G A 3 -11.268 13.672 15.102 1.00 2.52 1 3 59 N2 G A 3 -10.823 12.428 15.039 1.00 4.36 1 3 60 N3 G A 3 -10.288 14.593 15.256 1.00 15.60 1 3 61 C4 G A 3 -10.896 15.809 15.304 1.00 7.16 1 3 62 P C A 4 -5.129 17.968 14.032 1.00 15.15 1 4 63 O1P C A 4 -5.582 19.167 13.306 1.00 21.63 1 4 64 O2P C A 4 -3.697 17.809 14.445 1.00 21.21 1 4 65 O5* C A 4 -5.479 16.560 13.353 1.00 10.31 1 4 66 C5* C A 4 -4.910 15.279 13.703 1.00 12.76 1 4 67 C4* C A 4 -5.798 14.282 12.940 1.00 11.59 1 4 68 O4* C A 4 -7.171 14.560 13.083 1.00 18.67 1 4 69 C3* C A 4 -5.540 14.537 11.446 1.00 18.68 1 4 70 O3* C A 4 -4.504 13.683 11.033 1.00 30.79 1 4 71 C2* C A 4 -6.874 14.352 10.805 1.00 16.89 1 4 72 C1* C A 4 -7.815 13.960 11.928 1.00 6.37 1 4 73 N1 C A 4 -9.126 14.652 11.780 1.00 4.49 1 4 74 C2 C A 4 -10.238 13.857 11.690 1.00 5.23 1 4 75 O2 C A 4 -10.033 12.649 11.631 1.00 15.49 1 4 76 N3 C A 4 -11.532 14.397 11.642 1.00 6.64 1 4 77 C4 C A 4 -11.616 15.739 11.684 1.00 2.00 1 4 78 N4 C A 4 -12.739 16.439 11.621 1.00 3.16 1 4 79 C5 C A 4 -10.408 16.548 11.743 1.00 4.67 1 4 80 C6 C A 4 -9.201 15.957 11.811 1.00 4.94 1 4 81 P C A 5 -3.756 13.529 9.644 1.00 31.11 1 5 82 O1P C A 5 -3.462 14.873 9.141 1.00 18.56 1 5 83 O2P C A 5 -2.526 12.655 9.793 1.00 40.44 1 5 84 O5* C A 5 -4.798 12.834 8.643 1.00 20.11 1 5 85 C5* C A 5 -5.350 11.537 8.489 1.00 8.04 1 5 86 C4* C A 5 -6.414 11.543 7.429 1.00 6.23 1 5 87 O4* C A 5 -7.650 12.025 7.890 1.00 14.69 1 5 88 C3* C A 5 -6.213 12.249 6.115 1.00 15.17 1 5 89 O3* C A 5 -6.854 11.610 4.981 1.00 24.32 1 5 90 C2* C A 5 -6.868 13.624 6.348 1.00 13.77 1 5 91 C1* C A 5 -8.061 13.156 7.175 1.00 8.59 1 5 92 N1 C A 5 -8.773 14.308 7.662 1.00 5.36 1 5 93 C2 C A 5 -10.109 14.095 7.964 1.00 2.00 1 5 94 O2 C A 5 -10.689 13.019 7.991 1.00 8.86 1 5 95 N3 C A 5 -10.871 15.167 8.304 1.00 7.67 1 5 96 C4 C A 5 -10.352 16.391 8.372 1.00 2.00 1 5 97 N4 C A 5 -11.215 17.377 8.701 1.00 9.14 1 5 98 C5 C A 5 -8.966 16.613 8.102 1.00 6.99 1 5 99 C6 C A 5 -8.210 15.562 7.742 1.00 2.59 1 5 100 P A A 6 -6.047 10.375 4.319 1.00 23.71 1 6 101 O1P A A 6 -4.949 10.958 3.619 1.00 22.81 1 6 102 O2P A A 6 -5.694 9.442 5.474 1.00 43.55 1 6 103 O5* A A 6 -7.053 9.616 3.386 1.00 25.29 1 6 104 C5* A A 6 -8.098 8.826 3.995 1.00 24.11 1 6 105 C4* A A 6 -9.047 8.400 2.957 1.00 23.56 1 6 106 O4* A A 6 -10.114 9.255 2.687 1.00 27.42 1 6 107 C3* A A 6 -8.599 7.916 1.590 1.00 29.75 1 6 108 O3* A A 6 -9.582 6.893 1.245 1.00 37.84 1 6 109 C2* A A 6 -8.795 9.193 0.747 1.00 17.75 1 6 110 C1* A A 6 -10.173 9.627 1.266 1.00 4.81 1 6 111 N9 A A 6 -10.285 11.058 1.314 1.00 5.20 1 6 112 C8 A A 6 -9.196 11.893 1.473 1.00 2.00 1 6 113 N7 A A 6 -9.481 13.137 1.537 1.00 3.04 1 6 114 C5 A A 6 -10.871 13.153 1.457 1.00 7.06 1 6 115 C6 A A 6 -11.770 14.268 1.457 1.00 2.00 1 6 116 N6 A A 6 -11.336 15.495 1.526 1.00 2.00 1 6 117 N1 A A 6 -13.053 13.957 1.341 1.00 8.50 1 6 118 C2 A A 6 -13.434 12.621 1.282 1.00 2.00 1 6 119 N3 A A 6 -12.683 11.526 1.298 1.00 4.39 1 6 120 C4 A A 6 -11.392 11.885 1.357 1.00 4.92 1 6 122 C1 DM2 D 7 -12.358 18.750 5.310 1.00 2.93 2 . 123 C2 DM2 D 7 -11.204 19.523 5.325 1.00 8.87 2 . 124 C3 DM2 D 7 -9.986 19.005 5.167 1.00 15.30 2 . 125 C4 DM2 D 7 -9.809 17.621 4.992 1.00 9.22 2 . 126 C5 DM2 D 7 -10.885 15.305 4.827 1.00 6.82 2 . 127 C6 DM2 D 7 -12.095 13.182 4.690 1.00 7.52 2 . 128 C7 DM2 D 7 -13.305 10.952 4.695 1.00 15.10 2 . 129 C8 DM2 D 7 -14.714 10.353 4.557 1.00 10.53 2 . 130 C9 DM2 D 7 -15.697 10.966 5.537 1.00 11.48 2 . 131 C10 DM2 D 7 -15.884 12.386 5.045 1.00 19.29 2 . 132 C11 DM2 D 7 -14.557 14.495 4.986 1.00 2.00 2 . 133 C12 DM2 D 7 -13.436 16.632 5.135 1.00 2.00 2 . 134 C13 DM2 D 7 -16.840 9.983 5.310 1.00 25.57 2 . 135 C14 DM2 D 7 -17.425 9.173 6.433 1.00 32.75 2 . 136 C15 DM2 D 7 -12.207 17.377 5.140 1.00 5.78 2 . 137 C16 DM2 D 7 -10.980 16.770 4.981 1.00 3.20 2 . 138 C17 DM2 D 7 -12.134 14.557 4.838 1.00 5.93 2 . 139 C18 DM2 D 7 -13.350 15.195 4.986 1.00 6.46 2 . 140 C19 DM2 D 7 -14.560 13.109 4.827 1.00 6.56 2 . 141 C20 DM2 D 7 -13.350 12.459 4.695 1.00 13.12 2 . 142 C21 DM2 D 7 -7.400 17.772 4.854 1.00 8.54 2 . 143 O4 DM2 D 7 -8.613 16.960 4.880 1.00 9.20 2 . 144 O5 DM2 D 7 -9.789 14.750 4.631 1.00 13.73 2 . 145 O6 DM2 D 7 -10.921 12.476 4.668 1.00 15.03 2 . 146 O7 DM2 D 7 -12.585 10.481 5.834 1.00 18.99 2 . 147 O9 DM2 D 7 -15.372 10.907 6.926 1.00 28.08 2 . 148 O11 DM2 D 7 -15.711 15.184 5.151 1.00 7.98 2 . 149 O12 DM2 D 7 -14.523 17.195 5.278 1.00 16.31 2 . 150 O13 DM2 D 7 -17.383 10.008 4.250 1.00 27.28 2 . 151 O14 DM2 D 7 -17.842 7.969 5.850 1.00 50.33 2 . 152 C1* DM2 D 7 -11.834 9.350 5.813 1.00 17.51 2 . 153 C2* DM2 D 7 -11.358 9.330 7.223 1.00 39.12 2 . 154 C3* DM2 D 7 -12.212 8.540 8.224 1.00 30.41 2 . 155 C4* DM2 D 7 -12.899 7.347 7.657 1.00 34.76 2 . 156 C5* DM2 D 7 -13.431 7.518 6.279 1.00 24.17 2 . 157 C6* DM2 D 7 -13.632 6.123 5.585 1.00 20.93 2 . 158 O5* DM2 D 7 -12.476 8.154 5.421 1.00 13.01 2 . 159 O4* DM2 D 7 -11.882 6.431 7.366 1.00 43.52 2 . 160 N3* DM2 D 7 -11.280 8.061 9.289 1.00 46.08 2 . 161 O1 HOH S 8 -7.061 7.257 7.307 1.00 32.08 3 . 162 O2 HOH S 9 -5.067 15.279 -0.858 1.00 80.00 3 . 163 O3 HOH S 10 -8.633 17.260 1.261 1.00 28.48 3 . 164 O4 HOH S 11 -9.445 19.940 9.135 1.00 26.48 3 . 165 O5 HOH S 12 -4.731 16.291 7.419 1.00 22.33 3 . 166 O6 HOH S 13 -13.971 8.930 1.065 1.00 20.71 3 . 167 O7 HOH S 14 -15.097 21.047 14.705 1.00 45.35 3 . 168 O8 HOH S 15 -19.515 11.624 24.799 1.00 27.14 3 . 169 O9 HOH S 16 -10.938 20.775 12.278 1.00 52.41 3 . 170 O10 HOH S 17 -11.943 18.394 25.509 1.00 72.88 3 . 171 O11 HOH S 18 -2.753 9.086 6.131 1.00 38.97 3 . 172 O12 HOH S 19 -12.467 20.848 25.478 1.00 52.69 3 . 173 O13 HOH S 20 -9.501 10.086 9.506 1.00 36.06 3 . 174 O14 HOH S 21 -19.461 15.092 17.423 1.00 52.28 3 . 175 O15 HOH S 22 -8.425 24.878 14.959 1.00 45.10 3 . 176 O16 HOH S 23 -18.551 5.235 6.698 1.00 26.02 3 . 177 O17 HOH S 24 -15.218 24.520 16.846 1.00 55.30 3 . 178 O18 HOH S 25 -16.229 17.078 14.170 1.00 27.41 3 . 179 O19 HOH S 26 -17.097 21.503 18.933 1.00 50.92 3 . 180 O20 HOH S 27 -14.504 24.803 19.177 1.00 68.80 3 . 181 O21 HOH S 28 -10.666 4.529 8.977 1.00 58.23 3 . 182 O22 HOH S 29 -2.625 11.809 0.090 1.00 67.02 3 . 183 O23 HOH S 30 -11.030 7.899 12.325 1.00 54.50 3 . 184 O24 HOH S 31 -16.887 18.753 5.622 1.00 38.60 3 . 185 O25 HOH S 32 -21.856 13.165 23.437 1.00 43.56 3 . 186 O26 HOH S 33 -5.470 13.929 2.406 1.00 34.57 3 . 187 O27 HOH S 34 -2.490 13.781 4.965 1.00 56.90 3 . 188 O28 HOH S 35 -7.350 18.778 11.154 1.00 22.10 3 . 189 O29 HOH S 36 -9.207 22.747 13.226 1.00 42.84 3 . 190 O30 HOH S 37 -19.797 5.778 0.148 1.00 62.47 3 . 191 O31 HOH S 38 -12.613 21.545 7.466 1.00 61.66 3 . 192 O32 HOH S 39 -13.106 1.767 11.382 1.00 38.63 3 . 193 O33 HOH S 40 -22.108 14.761 21.487 1.00 31.67 3 . 194 O34 HOH S 41 -19.747 16.520 14.927 1.00 33.45 3 . 195 O35 HOH S 42 -12.862 3.815 10.667 1.00 65.41 3 . 196 O36 HOH S 43 -15.100 3.552 8.272 1.00 46.31 3 . 197 O37 HOH S 44 -16.870 3.874 -0.758 1.00 69.10 3 . 198 O38 HOH S 45 -24.934 15.109 19.951 1.00 84.02 3 . 199 O39 HOH S 46 -19.411 17.313 18.626 1.00 59.26 3 . 200 O40 HOH S 47 -19.688 20.271 17.513 1.00 82.79 3 . 201 O41 HOH S 48 -7.585 24.254 17.216 1.00 69.24 3 . 202 O42 HOH S 49 -14.977 18.806 14.885 1.00 44.61 3 . 203 O43 HOH S 50 -18.330 17.982 14.842 1.00 50.95 3 . ################ ## ATOM_SITES ## ################ _atom_sites.entry_id DDF040 _atom_sites.fract_transf_matrix[1][1] 0.035701 _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] 0.035701 _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] 0.018871 ########## ## CELL ## ########## _cell.entry_id DDF040 _cell.length_a 28.010 _cell.length_b 28.010 _cell.length_c 52.990 _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 DM2 ADRIAMYCIN 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 ; Anthracycline-DNA Interactions at Unfavourable Base-Pair Base-Pair Triplet-Binding Sites: Structures of d(CGGCCG)/Daunomycin and d(TGGCCA)/Adriamycin Complexes ; DK 'Acta Crystallogr.,Sect.D' 49 458 1993 467 ABCRE6 0907-4449 ##################### ## CITATION_AUTHOR ## ##################### loop_ _citation_author.citation_id _citation_author.name primary 'Leonard, G. A.' primary 'Hambley, T. W.' primary 'Mcauley-Hecht, K.' primary 'Brown, T.' primary 'Hunter, W. N.' ############### ## COMPUTING ## ############### _computing.entry_id DDF040 _computing.structure_refinement 'NUCLSQ' ############ ## DIFFRN ## ############ _diffrn.id ds1 _diffrn.crystal_id 1 _diffrn.ambient_temp 295.00 ######################## ## DIFFRN_MEASUREMENT ## ######################## _diffrn_measurement.diffrn_id ds1 _diffrn_measurement.device DIFFRACTOMETER _diffrn_measurement.device_type 'RIGAKU AFC-5' ################### ## DIFFRN_SOURCE ## ################### _diffrn_source.diffrn_id ds1 _diffrn_source.type 'ROTATING ANODE' ###################### ## 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 non-polymer 'man' 3 water . ##################### ## ENTITY_KEYWORDS ## ##################### loop_ _entity_keywords.entity_id _entity_keywords.text 1 'NUCLEIC ACID' 2 'DRUG' ##################### ## ENTITY_NAME_COM ## ##################### loop_ _entity_name_com.entity_id _entity_name_com.name 2 ADRIAMYCIN 3 WATER ################# ## ENTITY_POLY ## ################# loop_ _entity_poly.entity_id _entity_poly.number_of_monomers _entity_poly.type 1 8 'polydeoxyribonucleotide' ##################### ## ENTITY_POLY_SEQ ## ##################### loop_ _entity_poly_seq.entity_id _entity_poly_seq.mon_id _entity_poly_seq.num 1 T 1 1 G 2 1 G 3 1 C 4 1 C 5 1 A 6 ######################## ## EXPTL_CRYSTAL_GROW ## ######################## _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' _exptl_crystal_grow.pH 6.6 _exptl_crystal_grow.temp 277.0 ############################# ## 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 'MPD' 1 2 1 'MgCl2' 1 3 1 'Spermine HCl' 1 4 2 'MPD' ############ ## STRUCT ## ############ _struct.entry_id DDF040 _struct.title ; 5'-D(*TP*GP*GP*CP*CP*A)-3', ADRIAMYCIN ; ##################### ## STRUCT_KEYWORDS ## ##################### _struct_keywords.entry_id DDF040 _struct_keywords.text 'DEOXYRIBONUCLEIC ACID' ################# ## STRUCT_ASYM ## ################# loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'NUCLEIC ACID' D 2 'ADRIAMYCIN' S 3 'H2O' ################# ## STRUCT_BIOL ## ################# _struct_biol.id 1 _struct_biol.details 'FULL DUPLEX DNA COMPLEXED WITH DRUG' ##################### ## STRUCT_BIOL_GEN ## ##################### loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 A 8_555 1 D 1_555 1 S 1_555 1 D 8_555 1 S 8_555 ########################## ## STRUCT_BIOL_KEYWORDS ## ########################## loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'DNA' 1 'DNA DUPLEX' 1 'DNA DRUG COMPLEX' ################# ## 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_OT_N T A 1 A A 6 ###################### ## STRUCT_CONN_TYPE ## ###################### loop_ _struct_conn_type.id _struct_conn_type.criteria hydrog ; N - O distance > 2.5 Angstroms and < 3.5 Angstroms N - O - C angle < 120 degrees ; ###################### ## STRUCT_CONF_TYPE ## ###################### loop_ _struct_conf_type.id _struct_conf_type.criteria HELX_RH_OT_N '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 T A 1 N3 1_555 A A 6 N1 8_555 WATSON-CRICK 2 hydrog T A 1 O4 1_555 A A 6 N6 8_555 WATSON-CRICK 3 hydrog G A 2 N2 1_555 C A 5 O2 8_555 WATSON-CRICK 4 hydrog G A 2 N1 1_555 C A 5 N3 8_555 WATSON-CRICK 5 hydrog G A 2 O6 1_555 C A 5 N4 8_555 WATSON-CRICK 6 hydrog G A 3 N2 1_555 C A 4 O2 8_555 WATSON-CRICK 7 hydrog G A 3 N1 1_555 C A 4 N3 8_555 WATSON-CRICK 8 hydrog G A 3 O6 1_555 C A 4 N4 8_555 WATSON-CRICK 9 hydrog C A 4 O2 1_555 G A 3 N2 8_555 WATSON-CRICK 10 hydrog C A 4 N3 1_555 G A 3 N1 8_555 WATSON-CRICK 11 hydrog C A 4 N4 1_555 G A 3 O6 8_555 WATSON-CRICK 12 hydrog C A 5 O2 1_555 G A 2 N2 8_555 WATSON-CRICK 13 hydrog C A 5 N3 1_555 G A 2 N1 8_555 WATSON-CRICK 14 hydrog C A 5 N4 1_555 G A 2 O6 8_555 WATSON-CRICK 15 hydrog A A 6 N1 1_555 T A 1 N3 8_555 WATSON-CRICK 16 hydrog A A 6 N6 1_555 T A 1 O4 8_555 WATSON-CRICK ############## ## SYMMETRY ## ############## _symmetry.entry_id DDF040 _symmetry.space_group_name_H-M 'P 41 21 2'