HEADER RIBONUCLEIC ACID 18-AUG-88 JRNL AUTH H.M.Berman, W.Stallings, H.L.Carrell, J.P.Glusker, JRNL AUTH 2 S.Neidle, G.Taylor, A.Achari JRNL TITL Molecular and Crystal Structure of an JRNL TITL 2 Intercalation Complex: JRNL TITL 3 Proflavin-Cytidylyl-(3',5')-Guanosine JRNL REF Biopolymers V. 18 2405 1979 JRNL REFN ASTM BIPMAA US ISSN 0006-3525 0161 SEQRES 1 A 2 C G CRYST1 29.531 12.951 16.901 90.00 121.96 90.00 C 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 0.033863 0.000000 0.021127 0.00000 SCALE2 0.000000 0.077214 0.000000 0.00000 SCALE3 0.000000 0.000000 0.069739 0.00000 ATOM 1 O5* C A 1 8.224 -3.212 2.258 1.00 10.00 O ATOM 2 C5* C A 1 8.827 -2.094 2.475 1.00 10.00 C ATOM 3 C4* C A 1 8.144 -0.939 2.032 1.00 10.00 C ATOM 4 O4* C A 1 7.759 -1.010 0.614 1.00 10.00 O ATOM 5 C3* C A 1 6.860 -0.574 2.689 1.00 10.00 C ATOM 6 O3* C A 1 7.132 -0.021 3.989 1.00 10.00 O ATOM 7 C2* C A 1 6.199 0.418 1.712 1.00 10.00 C ATOM 8 O2* C A 1 6.820 1.620 1.815 1.00 10.00 O ATOM 9 C1* C A 1 6.570 -0.278 0.399 1.00 10.00 C ATOM 10 N1 C A 1 5.493 -1.221 -0.100 1.00 10.00 N ATOM 11 C2 C A 1 4.461 -0.598 -0.793 1.00 10.00 C ATOM 12 O2 C A 1 4.390 0.618 -0.865 1.00 10.00 O ATOM 13 N3 C A 1 3.535 -1.449 -1.345 1.00 10.00 N ATOM 14 C4 C A 1 3.643 -2.726 -1.239 1.00 10.00 C ATOM 15 N4 C A 1 2.755 -3.529 -1.812 1.00 10.00 N ATOM 16 C5 C A 1 4.694 -3.362 -0.472 1.00 10.00 C ATOM 17 C6 C A 1 5.579 -2.524 0.046 1.00 10.00 C ATOM 18 0H2 C A 1 4.754 -4.352 -0.330 1.00 10.00 H ATOM 19 1H2 C A 1 6.355 -2.901 0.559 1.00 10.00 H ATOM 20 3H1 C A 1 6.685 0.427 -0.301 1.00 10.00 H ATOM 21 1H1 C A 1 5.234 0.596 1.835 1.00 10.00 H ATOM 22 H9 C A 1 6.959 -1.347 1.721 1.00 10.00 H ATOM 23 H7 C A 1 8.834 -0.259 2.266 1.00 10.00 H ATOM 24 1H6 C A 1 9.007 -2.007 3.456 1.00 10.00 H ATOM 25 2H6 C A 1 9.712 -2.124 1.993 1.00 10.00 H ATOM 26 P G A 2 6.055 -0.039 5.162 1.00 10.00 P ATOM 27 O1P G A 2 6.770 0.505 6.335 1.00 10.00 O ATOM 28 O2P G A 2 5.404 -1.373 5.198 1.00 10.00 O ATOM 29 O5* G A 2 4.922 0.958 4.677 1.00 10.00 O ATOM 30 C5* G A 2 5.121 2.409 4.672 1.00 10.00 C ATOM 31 C4* G A 2 4.058 3.082 5.414 1.00 10.00 C ATOM 32 O4* G A 2 2.780 2.911 4.726 1.00 10.00 O ATOM 33 C3* G A 2 3.795 2.611 6.825 1.00 10.00 C ATOM 34 O3* G A 2 4.703 3.089 7.783 1.00 10.00 O ATOM 35 C2* G A 2 2.344 2.990 7.035 1.00 10.00 C ATOM 36 O2* G A 2 2.266 4.385 7.287 1.00 10.00 O ATOM 37 C1* G A 2 1.743 2.693 5.645 1.00 10.00 C ATOM 38 N9 G A 2 1.170 1.379 5.509 1.00 10.00 N ATOM 39 C8 G A 2 1.573 0.210 6.084 1.00 10.00 C ATOM 40 N7 G A 2 0.935 -0.837 5.654 1.00 10.00 N ATOM 41 C5 G A 2 0.059 -0.351 4.729 1.00 10.00 C ATOM 42 C6 G A 2 -0.860 -1.021 3.920 1.00 10.00 C ATOM 43 O6 G A 2 -1.069 -2.217 3.843 1.00 10.00 O ATOM 44 N1 G A 2 -1.579 -0.130 3.103 1.00 10.00 N ATOM 45 C2 G A 2 -1.391 1.214 3.071 1.00 10.00 C ATOM 46 N2 G A 2 -2.197 1.896 2.220 1.00 10.00 N ATOM 47 N3 G A 2 -0.489 1.836 3.808 1.00 10.00 N ATOM 48 C4 G A 2 0.183 1.018 4.639 1.00 10.00 C ATOM 49 9H1 G A 2 -2.265 -0.518 2.495 1.00 10.00 H ATOM 50 4H1 G A 2 2.304 0.168 6.768 1.00 10.00 H ATOM 51 2H1 G A 2 0.983 3.303 5.478 1.00 10.00 H ATOM 52 0H1 G A 2 1.905 2.512 7.786 1.00 10.00 H ATOM 53 H8 G A 2 3.930 1.632 6.954 1.00 10.00 H ATOM 54 H6 G A 2 4.397 4.028 5.449 1.00 10.00 H ATOM 55 1H5 G A 2 5.116 2.733 3.728 1.00 10.00 H ATOM 56 2H5 G A 2 5.999 2.616 5.105 1.00 10.00 H TER 57 G A 2 ATOM 58 O5* C B 1 -8.224 -3.212 -2.258 1.00 10.00 O ATOM 59 C5* C B 1 -8.827 -2.094 -2.475 1.00 10.00 C ATOM 60 C4* C B 1 -8.144 -0.939 -2.032 1.00 10.00 C ATOM 61 O4* C B 1 -7.759 -1.010 -0.614 1.00 10.00 O ATOM 62 C3* C B 1 -6.860 -0.574 -2.689 1.00 10.00 C ATOM 63 O3* C B 1 -7.132 -0.021 -3.989 1.00 10.00 O ATOM 64 C2* C B 1 -6.199 0.418 -1.712 1.00 10.00 C ATOM 65 O2* C B 1 -6.820 1.620 -1.815 1.00 10.00 O ATOM 66 C1* C B 1 -6.570 -0.278 -0.399 1.00 10.00 C ATOM 67 N1 C B 1 -5.493 -1.221 0.100 1.00 10.00 N ATOM 68 C2 C B 1 -4.461 -0.598 0.793 1.00 10.00 C ATOM 69 O2 C B 1 -4.390 0.618 0.865 1.00 10.00 O ATOM 70 N3 C B 1 -3.535 -1.449 1.345 1.00 10.00 N ATOM 71 C4 C B 1 -3.643 -2.726 1.239 1.00 10.00 C ATOM 72 N4 C B 1 -2.755 -3.529 1.812 1.00 10.00 N ATOM 73 C5 C B 1 -4.694 -3.362 0.472 1.00 10.00 C ATOM 74 C6 C B 1 -5.579 -2.524 -0.046 1.00 10.00 C ATOM 75 0H2 C B 1 -4.754 -4.352 0.330 1.00 10.00 H ATOM 76 1H2 C B 1 -6.355 -2.901 -0.559 1.00 10.00 H ATOM 77 3H1 C B 1 -6.685 0.427 0.301 1.00 10.00 H ATOM 78 1H1 C B 1 -5.234 0.596 -1.835 1.00 10.00 H ATOM 79 H9 C B 1 -6.959 -1.347 -1.721 1.00 10.00 H ATOM 80 H7 C B 1 -8.834 -0.259 -2.266 1.00 10.00 H ATOM 81 1H6 C B 1 -9.007 -2.007 -3.456 1.00 10.00 H ATOM 82 2H6 C B 1 -9.712 -2.124 -1.993 1.00 10.00 H ATOM 83 P G B 2 -6.055 -0.039 -5.162 1.00 10.00 P ATOM 84 O1P G B 2 -6.770 0.505 -6.335 1.00 10.00 O ATOM 85 O2P G B 2 -5.404 -1.373 -5.198 1.00 10.00 O ATOM 86 O5* G B 2 -4.922 0.958 -4.677 1.00 10.00 O ATOM 87 C5* G B 2 -5.121 2.409 -4.672 1.00 10.00 C ATOM 88 C4* G B 2 -4.058 3.082 -5.414 1.00 10.00 C ATOM 89 O4* G B 2 -2.780 2.911 -4.726 1.00 10.00 O ATOM 90 C3* G B 2 -3.795 2.611 -6.825 1.00 10.00 C ATOM 91 O3* G B 2 -4.703 3.089 -7.783 1.00 10.00 O ATOM 92 C2* G B 2 -2.344 2.990 -7.035 1.00 10.00 C ATOM 93 O2* G B 2 -2.266 4.385 -7.287 1.00 10.00 O ATOM 94 C1* G B 2 -1.743 2.693 -5.645 1.00 10.00 C ATOM 95 N9 G B 2 -1.170 1.379 -5.509 1.00 10.00 N ATOM 96 C8 G B 2 -1.573 0.210 -6.084 1.00 10.00 C ATOM 97 N7 G B 2 -0.935 -0.837 -5.654 1.00 10.00 N ATOM 98 C5 G B 2 -0.059 -0.351 -4.729 1.00 10.00 C ATOM 99 C6 G B 2 0.860 -1.021 -3.920 1.00 10.00 C ATOM 100 O6 G B 2 1.069 -2.217 -3.843 1.00 10.00 O ATOM 101 N1 G B 2 1.579 -0.130 -3.103 1.00 10.00 N ATOM 102 C2 G B 2 1.391 1.214 -3.071 1.00 10.00 C ATOM 103 N2 G B 2 2.197 1.896 -2.220 1.00 10.00 N ATOM 104 N3 G B 2 0.489 1.836 -3.808 1.00 10.00 N ATOM 105 C4 G B 2 -0.183 1.018 -4.639 1.00 10.00 C ATOM 106 9H1 G B 2 2.265 -0.518 -2.495 1.00 10.00 H ATOM 107 4H1 G B 2 -2.304 0.168 -6.768 1.00 10.00 H ATOM 108 2H1 G B 2 -0.983 3.303 -5.478 1.00 10.00 H ATOM 109 0H1 G B 2 -1.905 2.512 -7.786 1.00 10.00 H ATOM 110 H8 G B 2 -3.930 1.632 -6.954 1.00 10.00 H ATOM 111 H6 G B 2 -4.397 4.028 -5.449 1.00 10.00 H ATOM 112 1H5 G B 2 -5.116 2.733 -3.728 1.00 10.00 H ATOM 113 2H5 G B 2 -5.999 2.616 -5.105 1.00 10.00 H TER 114 G B 2 HETATM 115 C1 PF A 3 -1.881 0.265 -1.790 1.00 10.00 C HETATM 116 C2 PF A 3 -2.664 -0.545 -2.537 1.00 10.00 C HETATM 117 C3 PF A 3 -2.681 -1.917 -2.485 1.00 10.00 C HETATM 118 C4 PF A 3 -1.774 -2.572 -1.610 1.00 10.00 C HETATM 119 C9 PF A 3 0.000 0.228 0.000 1.00 10.00 C HETATM 120 N10 PF A 3 0.000 -2.418 0.000 1.00 10.00 N HETATM 121 C11 PF A 3 -0.896 -1.794 -0.817 1.00 10.00 C HETATM 122 C13 PF A 3 -0.891 -0.324 -0.816 1.00 10.00 C HETATM 123 N15 PF A 3 -3.513 -2.601 -3.221 1.00 10.00 N HETATM 124 H1 PF A 3 -1.949 1.256 -1.893 1.00 10.00 H HETATM 125 H2 PF A 3 -3.262 -0.104 -3.198 1.00 10.00 H HETATM 126 H4 PF A 3 -1.742 -3.574 -1.563 1.00 10.00 H HETATM 127 H9 PF A 3 0.000 1.230 0.000 1.00 10.00 H HETATM 128 H1 PF A 3 0.000 -3.419 0.000 1.00 10.00 H HETATM 129 C1 PF B 3 1.881 0.265 1.790 1.00 10.00 C HETATM 130 C2 PF B 3 2.664 -0.545 2.537 1.00 10.00 C HETATM 131 C3 PF B 3 2.681 -1.917 2.485 1.00 10.00 C HETATM 132 C4 PF B 3 1.774 -2.572 1.610 1.00 10.00 C HETATM 133 C9 PF B 3 0.000 0.228 0.000 1.00 10.00 C HETATM 134 N10 PF B 3 0.000 -2.418 0.000 1.00 10.00 N HETATM 135 C11 PF B 3 0.896 -1.794 0.817 1.00 10.00 C HETATM 136 C13 PF B 3 0.891 -0.324 0.816 1.00 10.00 C HETATM 137 N15 PF B 3 3.513 -2.601 3.221 1.00 10.00 N HETATM 138 H1 PF B 3 1.949 1.256 1.893 1.00 10.00 H HETATM 139 H2 PF B 3 3.262 -0.104 3.198 1.00 10.00 H HETATM 140 H4 PF B 3 1.742 -3.574 1.563 1.00 10.00 H HETATM 141 H9 PF B 3 0.000 1.230 0.000 1.00 10.00 H HETATM 142 H1 PF B 3 0.000 -3.419 0.000 1.00 10.00 H HETATM 143 C1 PF A 4 3.044 2.932 -6.139 1.00 10.00 C HETATM 144 C2 PF A 4 2.142 3.178 -6.993 1.00 10.00 C HETATM 145 C3 PF A 4 1.531 2.110 -7.727 1.00 10.00 C HETATM 146 C4 PF A 4 1.826 0.781 -7.386 1.00 10.00 C HETATM 147 C5 PF A 4 4.482 -2.373 -4.979 1.00 10.00 C HETATM 148 C6 PF A 4 5.540 -2.664 -4.094 1.00 10.00 C HETATM 149 C7 PF A 4 6.269 -1.599 -3.516 1.00 10.00 C HETATM 150 C8 PF A 4 5.903 -0.293 -3.730 1.00 10.00 C HETATM 151 C9 PF A 4 4.473 1.330 -4.864 1.00 10.00 C HETATM 152 N10 PF A 4 3.140 -0.690 -6.113 1.00 10.00 N HETATM 153 C11 PF A 4 2.770 0.569 -6.414 1.00 10.00 C HETATM 154 C12 PF A 4 4.865 0.025 -4.574 1.00 10.00 C HETATM 155 C13 PF A 4 3.411 1.671 -5.774 1.00 10.00 C HETATM 156 C14 PF A 4 4.149 -1.058 -5.217 1.00 10.00 C HETATM 157 N15 PF A 4 0.612 2.356 -8.796 1.00 10.00 N HETATM 158 N16 PF A 4 5.877 -3.951 -3.834 1.00 10.00 N HETATM 159 H1 PF A 4 3.502 3.704 -5.707 1.00 10.00 H HETATM 160 H2 PF A 4 1.874 4.118 -7.170 1.00 10.00 H HETATM 161 H4 PF A 4 1.379 0.013 -7.843 1.00 10.00 H HETATM 162 H7 PF A 4 7.061 -1.800 -2.940 1.00 10.00 H HETATM 163 H8 PF A 4 6.410 0.440 -3.269 1.00 10.00 H HETATM 164 H9 PF A 4 4.970 2.085 -4.416 1.00 10.00 H HETATM 165 H1 PF A 4 2.650 -1.438 -6.567 1.00 10.00 H HETATM 166 C1 PF B 4 -3.044 2.932 6.139 1.00 10.00 C HETATM 167 C2 PF B 4 -2.142 3.178 6.993 1.00 10.00 C HETATM 168 C3 PF B 4 -1.531 2.110 7.727 1.00 10.00 C HETATM 169 C4 PF B 4 -1.826 0.781 7.386 1.00 10.00 C HETATM 170 C5 PF B 4 -4.482 -2.373 4.979 1.00 10.00 C HETATM 171 C6 PF B 4 -5.540 -2.664 4.094 1.00 10.00 C HETATM 172 C7 PF B 4 -6.269 -1.599 3.516 1.00 10.00 C HETATM 173 C8 PF B 4 -5.903 -0.293 3.730 1.00 10.00 C HETATM 174 C9 PF B 4 -4.473 1.330 4.864 1.00 10.00 C HETATM 175 N10 PF B 4 -3.140 -0.690 6.113 1.00 10.00 N HETATM 176 C11 PF B 4 -2.770 0.569 6.414 1.00 10.00 C HETATM 177 C12 PF B 4 -4.865 0.025 4.574 1.00 10.00 C HETATM 178 C13 PF B 4 -3.411 1.671 5.774 1.00 10.00 C HETATM 179 C14 PF B 4 -4.149 -1.058 5.217 1.00 10.00 C HETATM 180 N15 PF B 4 -0.612 2.356 8.796 1.00 10.00 N HETATM 181 N16 PF B 4 -5.877 -3.951 3.834 1.00 10.00 N HETATM 182 H1 PF B 4 -3.502 3.704 5.707 1.00 10.00 H HETATM 183 H2 PF B 4 -1.874 4.118 7.170 1.00 10.00 H HETATM 184 H4 PF B 4 -1.379 0.013 7.843 1.00 10.00 H HETATM 185 H7 PF B 4 -7.061 -1.800 2.940 1.00 10.00 H HETATM 186 H8 PF B 4 -6.410 0.440 3.269 1.00 10.00 H HETATM 187 H9 PF B 4 -4.970 2.085 4.416 1.00 10.00 H HETATM 188 H1 PF B 4 -2.650 -1.438 6.567 1.00 10.00 H HETATM 189 S SO4 A 5 1.120 6.760 0.883 0.50 10.00 S HETATM 190 O1 SO4 A 5 0.483 5.416 0.826 0.50 10.00 O HETATM 191 O2 SO4 A 5 0.092 7.752 0.467 0.50 10.00 O HETATM 192 O3 SO4 A 5 1.659 7.041 2.197 0.50 10.00 O HETATM 193 O4 SO4 A 5 2.277 6.776 -0.123 0.50 10.00 O HETATM 194 S SO4 B 5 -1.120 6.760 -0.883 0.50 10.00 S HETATM 195 O1 SO4 B 5 -0.483 5.416 -0.826 0.50 10.00 O HETATM 196 O2 SO4 B 5 -0.092 7.752 -0.467 0.50 10.00 O HETATM 197 O3 SO4 B 5 -1.659 7.041 -2.197 0.50 10.00 O HETATM 198 O4 SO4 B 5 -2.277 6.776 0.123 0.50 10.00 O HETATM 199 O HOH A 6 -1.746 10.037 7.195 1.00 10.00 O HETATM 200 O HOH A 7 4.846 2.957 0.407 1.00 10.00 O HETATM 201 O HOH A 8 18.279 6.380 9.246 1.00 10.00 O HETATM 202 O HOH A 9 21.813 6.555 8.958 1.00 10.00 O HETATM 203 O HOH A 10 2.745 3.849 1.914 1.00 10.00 O HETATM 204 O HOH A 11 5.554 1.908 10.291 1.00 10.00 O HETATM 205 O HOH A 12 5.913 11.157 10.658 1.00 10.00 O HETATM 206 O HOH A 13 5.046 6.170 1.435 1.00 10.00 O HETATM 207 O HOH A 14 5.212 6.775 -6.015 1.00 10.00 O HETATM 208 O HOH A 15 1.040 0.559 10.251 1.00 10.00 O HETATM 209 O HOH A 16 11.067 0.150 4.148 1.00 10.00 O HETATM 210 O HOH A 17 11.958 12.758 1.802 1.00 10.00 O HETATM 211 O HOH B 6 1.746 10.037 -7.195 1.00 10.00 O HETATM 212 O HOH B 7 -4.846 2.957 -0.407 1.00 10.00 O HETATM 213 O HOH B 8 -18.279 6.380 -9.246 1.00 10.00 O HETATM 214 O HOH B 9 -21.813 6.555 -8.958 1.00 10.00 O HETATM 215 O HOH B 10 -2.745 3.849 -1.914 1.00 10.00 O HETATM 216 O HOH B 11 -5.554 1.908 -10.291 1.00 10.00 O HETATM 217 O HOH B 12 -5.913 11.157 -10.658 1.00 10.00 O HETATM 218 O HOH B 13 -5.046 6.170 -1.435 1.00 10.00 O HETATM 219 O HOH B 14 -5.212 6.775 6.015 1.00 10.00 O HETATM 220 O HOH B 15 -1.040 0.559 -10.251 1.00 10.00 O HETATM 221 O HOH B 16 -11.067 0.150 -4.148 1.00 10.00 O HETATM 222 O HOH B 17 -11.958 12.758 -1.802 1.00 10.00 O END