HEADER RIBONUCLEIC ACID 18-AUG-88 JRNL AUTH E.Westhof, S.T.Rao, M.Sundaralingam JRNL TITL Crystallographic Studies of Drug-Nucleic Acid JRNL TITL 2 Interactions: Proflavine Intercalation between the JRNL TITL 3 Non-Complementary Base-Pairs of JRNL TITL 4 Cytidilyl-3',5'-Adenosine JRNL REF J.Mol.Biol. V. 142 331 1980 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 0070 SEQRES 1 A 2 C A CRYST1 19.380 19.380 27.100 90.00 90.00 90.00 P 42 21 2 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.051600 0.000000 0.000000 0.00000 SCALE2 0.000000 0.051600 0.000000 0.00000 SCALE3 0.000000 0.000000 0.036900 0.00000 ATOM 1 O5* C A 1 11.990 -6.866 19.236 1.00 11.50 O ATOM 2 C5* C A 1 13.326 -6.950 18.723 1.00 10.10 C ATOM 3 C4* C A 1 13.851 -5.543 18.591 1.00 8.70 C ATOM 4 O4* C A 1 13.163 -4.752 17.607 1.00 7.80 O ATOM 5 C3* C A 1 13.830 -4.643 19.900 1.00 6.70 C ATOM 6 O3* C A 1 14.841 -4.971 20.769 1.00 8.30 O ATOM 7 C2* C A 1 13.861 -3.267 19.301 1.00 6.50 C ATOM 8 O2* C A 1 15.258 -2.919 18.948 1.00 9.40 O ATOM 9 C1* C A 1 13.078 -3.391 18.005 1.00 6.80 C ATOM 10 N1 C A 1 11.614 -3.064 18.165 1.00 6.10 N ATOM 11 C2 C A 1 11.273 -1.752 18.078 1.00 5.90 C ATOM 12 O2 C A 1 12.184 -0.888 18.143 1.00 6.80 O ATOM 13 N3 C A 1 9.981 -1.409 18.119 1.00 5.60 N ATOM 14 C4 C A 1 9.029 -2.310 18.143 1.00 6.00 C ATOM 15 N4 C A 1 7.783 -1.969 18.076 1.00 6.90 N ATOM 16 C5 C A 1 9.395 -3.700 18.162 1.00 6.00 C ATOM 17 C6 C A 1 10.609 -4.058 18.179 1.00 6.20 C ATOM 18 P A A 2 14.669 -4.735 22.341 1.00 8.00 P ATOM 19 O1P A A 2 13.275 -5.023 22.742 1.00 8.60 O ATOM 20 O2P A A 2 15.762 -5.514 22.967 1.00 9.80 O ATOM 21 O5* A A 2 14.855 -3.186 22.558 1.00 8.20 O ATOM 22 C5* A A 2 16.124 -2.620 22.314 1.00 9.50 C ATOM 23 C4* A A 2 16.502 -1.628 23.417 1.00 9.70 C ATOM 24 O4* A A 2 15.521 -0.630 23.542 1.00 8.20 O ATOM 25 C3* A A 2 16.607 -2.236 24.810 1.00 8.60 C ATOM 26 O3* A A 2 17.636 -1.560 25.618 1.00 13.10 O ATOM 27 C2* A A 2 15.363 -1.868 25.436 1.00 9.80 C ATOM 28 O2* A A 2 15.258 -1.940 26.824 1.00 12.50 O ATOM 29 C1* A A 2 15.157 -0.469 24.897 1.00 6.70 C ATOM 30 N9 A A 2 13.702 -0.076 24.859 1.00 6.10 N ATOM 31 C8 A A 2 12.601 -0.874 24.783 1.00 7.10 C ATOM 32 N7 A A 2 11.510 -0.172 24.764 1.00 6.10 N ATOM 33 C5 A A 2 11.890 1.114 24.867 1.00 5.70 C ATOM 34 C6 A A 2 11.194 2.388 24.899 1.00 7.40 C ATOM 35 N6 A A 2 9.814 2.366 24.918 1.00 7.50 N ATOM 36 N1 A A 2 11.872 3.483 24.965 1.00 6.50 N ATOM 37 C2 A A 2 13.165 3.432 24.994 1.00 8.00 C ATOM 38 N3 A A 2 13.987 2.349 24.951 1.00 6.80 N ATOM 39 C4 A A 2 13.285 1.200 24.883 1.00 5.60 C TER 40 A A 2 ATOM 41 O5* C C 1 7.390 6.866 19.236 1.00 11.50 O ATOM 42 C5* C C 1 6.054 6.950 18.723 1.00 10.10 C ATOM 43 C4* C C 1 5.529 5.543 18.591 1.00 8.70 C ATOM 44 O4* C C 1 6.217 4.752 17.607 1.00 7.80 O ATOM 45 C3* C C 1 5.550 4.643 19.900 1.00 6.70 C ATOM 46 O3* C C 1 4.539 4.971 20.769 1.00 8.30 O ATOM 47 C2* C C 1 5.519 3.267 19.301 1.00 6.50 C ATOM 48 O2* C C 1 4.122 2.919 18.948 1.00 9.40 O ATOM 49 C1* C C 1 6.302 3.391 18.005 1.00 6.80 C ATOM 50 N1 C C 1 7.766 3.064 18.165 1.00 6.10 N ATOM 51 C2 C C 1 8.107 1.752 18.078 1.00 5.90 C ATOM 52 O2 C C 1 7.196 0.888 18.143 1.00 6.80 O ATOM 53 N3 C C 1 9.399 1.409 18.119 1.00 5.60 N ATOM 54 C4 C C 1 10.351 2.310 18.143 1.00 6.00 C ATOM 55 N4 C C 1 11.597 1.969 18.076 1.00 6.90 N ATOM 56 C5 C C 1 9.985 3.700 18.162 1.00 6.00 C ATOM 57 C6 C C 1 8.771 4.058 18.179 1.00 6.20 C ATOM 58 P A C 2 4.711 4.735 22.341 1.00 8.00 P ATOM 59 O1P A C 2 6.105 5.023 22.742 1.00 8.60 O ATOM 60 O2P A C 2 3.618 5.514 22.967 1.00 9.80 O ATOM 61 O5* A C 2 4.525 3.186 22.558 1.00 8.20 O ATOM 62 C5* A C 2 3.256 2.620 22.314 1.00 9.50 C ATOM 63 C4* A C 2 2.878 1.628 23.417 1.00 9.70 C ATOM 64 O4* A C 2 3.859 0.630 23.542 1.00 8.20 O ATOM 65 C3* A C 2 2.773 2.236 24.810 1.00 8.60 C ATOM 66 O3* A C 2 1.744 1.560 25.618 1.00 13.10 O ATOM 67 C2* A C 2 4.017 1.868 25.436 1.00 9.80 C ATOM 68 O2* A C 2 4.122 1.940 26.824 1.00 12.50 O ATOM 69 C1* A C 2 4.223 0.469 24.897 1.00 6.70 C ATOM 70 N9 A C 2 5.678 0.076 24.859 1.00 6.10 N ATOM 71 C8 A C 2 6.779 0.874 24.783 1.00 7.10 C ATOM 72 N7 A C 2 7.870 0.172 24.764 1.00 6.10 N ATOM 73 C5 A C 2 7.490 -1.114 24.867 1.00 5.70 C ATOM 74 C6 A C 2 8.186 -2.388 24.899 1.00 7.40 C ATOM 75 N6 A C 2 9.566 -2.366 24.918 1.00 7.50 N ATOM 76 N1 A C 2 7.508 -3.483 24.965 1.00 6.50 N ATOM 77 C2 A C 2 6.215 -3.432 24.994 1.00 8.00 C ATOM 78 N3 A C 2 5.393 -2.349 24.951 1.00 6.80 N ATOM 79 C4 A C 2 6.095 -1.200 24.883 1.00 5.60 C TER 80 A C 2 HETATM 81 C1 PF A 3 8.432 2.994 21.661 0.50 6.90 C HETATM 82 C2 PF A 3 9.209 4.101 21.623 0.50 8.30 C HETATM 83 C3 PF A 3 10.647 3.928 21.550 0.50 6.20 C HETATM 84 N3 PF A 3 11.450 5.079 21.523 0.50 10.50 N HETATM 85 C4 PF A 3 11.219 2.667 21.496 0.50 5.10 C HETATM 86 C5 PF A 3 10.659 -2.143 21.639 0.50 4.50 C HETATM 87 C6 PF A 3 9.868 -3.298 21.542 0.50 7.50 C HETATM 88 N6 PF A 3 10.380 -4.506 21.658 0.50 6.90 N HETATM 89 C7 PF A 3 8.461 -3.109 21.458 0.50 6.70 C HETATM 90 C8 PF A 3 7.880 -1.897 21.433 0.50 6.10 C HETATM 91 C9 PF A 3 8.165 0.568 21.436 0.50 6.00 C HETATM 92 N10 PF A 3 10.911 0.267 21.401 0.50 5.30 N HETATM 93 C11 PF A 3 8.932 1.647 21.563 0.50 6.10 C HETATM 94 C12 PF A 3 10.310 1.554 21.477 0.50 5.70 C HETATM 95 C13 PF A 3 10.083 -0.907 21.577 0.50 7.70 C HETATM 96 C14 PF A 3 8.692 -0.686 21.431 0.50 4.60 C HETATM 97 C1 PF C 3 10.948 -2.994 21.661 0.50 6.90 C HETATM 98 C2 PF C 3 10.171 -4.101 21.623 0.50 8.30 C HETATM 99 C3 PF C 3 8.733 -3.928 21.550 0.50 6.20 C HETATM 100 N3 PF C 3 7.930 -5.079 21.523 0.50 10.50 N HETATM 101 C4 PF C 3 8.161 -2.667 21.496 0.50 5.10 C HETATM 102 C5 PF C 3 8.721 2.143 21.639 0.50 4.50 C HETATM 103 C6 PF C 3 9.512 3.298 21.542 0.50 7.50 C HETATM 104 N6 PF C 3 9.000 4.506 21.658 0.50 6.90 N HETATM 105 C7 PF C 3 10.919 3.109 21.458 0.50 6.70 C HETATM 106 C8 PF C 3 11.500 1.897 21.433 0.50 6.10 C HETATM 107 C9 PF C 3 11.215 -0.568 21.436 0.50 6.00 C HETATM 108 N10 PF C 3 8.469 -0.267 21.401 0.50 5.30 N HETATM 109 C11 PF C 3 10.448 -1.647 21.563 0.50 6.10 C HETATM 110 C12 PF C 3 9.070 -1.554 21.477 0.50 5.70 C HETATM 111 C13 PF C 3 9.297 0.907 21.577 0.50 7.70 C HETATM 112 C14 PF C 3 10.688 0.686 21.431 0.50 4.60 C HETATM 113 C1 PF B 4 19.723 6.861 25.970 1.00 10.00 C HETATM 114 C2 PF B 4 18.535 6.138 25.956 1.00 8.40 C HETATM 115 C3 PF B 4 17.190 6.705 25.916 1.00 10.00 C HETATM 116 N3 PF B 4 16.223 5.892 25.937 0.50 8.40 N HETATM 117 C4 PF B 4 17.153 8.064 25.932 1.00 9.00 C HETATM 118 N6 PF B 4 18.806 4.620 25.875 0.50 10.30 N HETATM 119 N10 PF B 4 18.140 10.225 25.951 1.00 8.70 N HETATM 120 C11 PF B 4 19.477 8.345 26.011 1.00 7.80 C HETATM 121 C12 PF B 4 18.248 8.862 25.954 1.00 7.20 C HETATM 122 C1 PF D 4 19.037 12.519 25.970 1.00 10.00 C HETATM 123 C2 PF D 4 20.225 13.242 25.956 1.00 8.40 C HETATM 124 C3 PF D 4 21.570 12.675 25.916 1.00 10.00 C HETATM 125 N3 PF D 4 22.537 13.488 25.937 0.50 8.40 N HETATM 126 C4 PF D 4 21.607 11.316 25.932 1.00 9.00 C HETATM 127 N6 PF D 4 19.954 14.760 25.875 0.50 10.30 N HETATM 128 N10 PF D 4 20.620 9.155 25.951 1.00 8.70 N HETATM 129 C11 PF D 4 19.283 11.035 26.011 1.00 7.80 C HETATM 130 C12 PF D 4 20.512 10.518 25.954 1.00 7.20 C HETATM 131 O HOH A 5 2.713 16.638 25.729 1.00 10.00 O HETATM 132 O HOH A 6 11.932 15.058 25.100 1.00 15.70 O HETATM 133 O HOH A 7 13.727 -0.006 21.314 0.50 7.10 O HETATM 134 O HOH A 8 14.091 9.558 21.653 0.50 14.30 O HETATM 135 O HOH A 9 15.808 13.735 25.837 0.50 10.80 O HETATM 136 O HOH A 10 7.167 7.378 22.081 0.50 10.30 O HETATM 137 O HOH A 11 11.147 6.087 24.688 0.50 15.20 O HETATM 138 O HOH A 12 18.611 2.211 24.282 0.25 10.00 O HETATM 139 O HOH A 13 13.539 7.076 25.702 0.50 20.50 O HETATM 140 O HOH A 14 3.483 8.333 26.100 0.25 10.10 O HETATM 141 O HOH A 15 10.783 6.541 21.328 0.25 11.60 O HETATM 142 O HOH A 16 19.109 1.533 22.081 0.25 9.80 O HETATM 143 O HOH A 17 4.134 7.312 24.946 0.25 11.20 O HETATM 144 O HOH A 18 9.320 13.300 25.618 0.25 23.00 O HETATM 145 O HOH A 19 11.250 6.103 25.780 0.25 21.30 O HETATM 146 O HOH A 20 15.374 14.200 26.731 0.13 21.30 O HETATM 147 O HOH A 21 13.634 15.364 26.989 0.25 9.30 O HETATM 148 O HOH A 22 0.733 18.318 24.856 0.25 5.80 O HETATM 149 O HOH A 23 19.380 0.000 21.043 0.25 22.20 O HETATM 150 O HOH A 24 12.872 15.454 25.271 0.25 18.90 O HETATM 151 O HOH A 25 1.638 14.457 15.913 0.25 14.00 O HETATM 152 O HOH A 26 18.105 18.925 20.195 0.25 13.40 O HETATM 153 O HOH A 27 5.064 9.719 24.311 0.13 14.30 O HETATM 154 O HOH A 28 3.711 19.562 19.536 0.25 21.40 O HETATM 155 O HOH A 29 8.766 13.264 13.870 0.13 16.20 O HETATM 156 O HOH A 30 15.994 3.382 13.550 0.13 21.00 O HETATM 157 O HOH C 5 16.667 -16.638 25.729 1.00 10.00 O HETATM 158 O HOH C 6 7.448 -15.058 25.100 1.00 15.70 O HETATM 159 O HOH C 7 5.653 0.006 21.314 0.50 7.10 O HETATM 160 O HOH C 8 5.289 -9.558 21.653 0.50 14.30 O HETATM 161 O HOH C 9 3.572 -13.735 25.837 0.50 10.80 O HETATM 162 O HOH C 10 12.213 -7.378 22.081 0.50 10.30 O HETATM 163 O HOH C 11 8.233 -6.087 24.688 0.50 15.20 O HETATM 164 O HOH C 12 0.769 -2.211 24.282 0.25 10.00 O HETATM 165 O HOH C 13 5.841 -7.076 25.702 0.50 20.50 O HETATM 166 O HOH C 14 15.897 -8.333 26.100 0.25 10.10 O HETATM 167 O HOH C 15 8.597 -6.541 21.328 0.25 11.60 O HETATM 168 O HOH C 16 0.271 -1.533 22.081 0.25 9.80 O HETATM 169 O HOH C 17 15.246 -7.312 24.946 0.25 11.20 O HETATM 170 O HOH C 18 10.060 -13.300 25.618 0.25 23.00 O HETATM 171 O HOH C 19 8.130 -6.103 25.780 0.25 21.30 O HETATM 172 O HOH C 20 4.006 -14.200 26.731 0.13 21.30 O HETATM 173 O HOH C 21 5.746 -15.364 26.989 0.25 9.30 O HETATM 174 O HOH C 22 18.647 -18.318 24.856 0.25 5.80 O HETATM 175 O HOH C 23 0.000 0.000 21.043 0.25 22.20 O HETATM 176 O HOH C 24 6.508 -15.454 25.271 0.25 18.90 O HETATM 177 O HOH C 25 17.742 -14.457 15.913 0.25 14.00 O HETATM 178 O HOH C 26 1.275 -18.925 20.195 0.25 13.40 O HETATM 179 O HOH C 27 14.316 -9.719 24.311 0.13 14.30 O HETATM 180 O HOH C 28 15.669 -19.562 19.536 0.25 21.40 O HETATM 181 O HOH C 29 10.614 -13.264 13.870 0.13 16.20 O HETATM 182 O HOH C 30 3.386 -3.382 13.550 0.13 21.00 O END