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HEADER DNA 14-FEB-97 XXXX
TITLE STRUCTURAL FEATURES OF THE DNA HAIRPIN D(ATCCTAGTTATAGGAT):
TITLE 2 THE FORMATION OF A G-A BASE PAIR IN THE LOOP, NMR, 10
TITLE 3 STRUCTURES
COMPND 5'-D(*AP*TP*CP*CP*TP*AP*GP*TP*TP*AP*TP*AP*GP*GP*AP*T)-3'
KEYWDS DEOXYRIBONUCLEIC ACID
EXPDTA NMR, 10 STRUCTURES
AUTHOR M.J.P.VAN DONGEN, M.M.W.MOOREN, E.F.A.WILLEMS, G.A.VAN DER
AUTHOR 2 MAREL, J.H.VAN BOOM, S.S.WIJMENGA, C.W.HILBERS
JRNL AUTH M.J.VAN DONGEN, M.M.MOOREN, E.F.WILLEMS,
JRNL AUTH 2 G.A.VAN DER MAREL, J.H.VAN BOOM, S.S.WIJMENGA,
JRNL AUTH 3 C.W.HILBERS
JRNL TITL STRUCTURAL FEATURES OF THE DNA HAIRPIN
JRNL TITL 2 D(ATCCTA-GTTA-TAGGAT): FORMATION OF A G-A BASE
JRNL TITL 3 PAIR IN THE LOOP
JRNL REF NUCLEIC ACIDS RES. V. 25 1537 1997
JRNL REFN ASTM NARHAD UK ISSN 0305-1048
REMARK 1
SEQRES 1 A 16 A T C C T A G T T A T A G
SEQRES 2 A 16 G A T
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
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 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
ATOM 1 O5* A A 1 3.969 1.972 -0.393 1.00 0.00 O
ATOM 2 C5* A A 1 5.044 2.279 -1.290 1.00 0.00 C
ATOM 3 C4* A A 1 5.648 3.651 -1.028 1.00 0.00 C
ATOM 4 O4* A A 1 4.831 4.694 -1.619 1.00 0.00 O
ATOM 5 C3* A A 1 5.735 3.930 0.467 1.00 0.00 C
ATOM 6 O3* A A 1 7.011 4.478 0.823 1.00 0.00 O
ATOM 7 C2* A A 1 4.646 4.918 0.727 1.00 0.00 C
ATOM 8 C1* A A 1 4.388 5.605 -0.589 1.00 0.00 C
ATOM 9 N9 A A 1 2.960 5.940 -0.745 1.00 0.00 N
ATOM 10 C8 A A 1 1.887 5.123 -0.884 1.00 0.00 C
ATOM 11 N7 A A 1 0.730 5.679 -1.026 1.00 0.00 N
ATOM 12 C5 A A 1 1.063 7.037 -0.974 1.00 0.00 C
ATOM 13 C6 A A 1 0.298 8.207 -1.063 1.00 0.00 C
ATOM 14 N6 A A 1 -1.022 8.204 -1.236 1.00 0.00 N
ATOM 15 N1 A A 1 0.950 9.380 -0.971 1.00 0.00 N
ATOM 16 C2 A A 1 2.273 9.407 -0.803 1.00 0.00 C
ATOM 17 N3 A A 1 3.091 8.365 -0.708 1.00 0.00 N
ATOM 18 C4 A A 1 2.417 7.202 -0.802 1.00 0.00 C
ATOM 19 1H5* A A 1 4.671 2.290 -2.305 1.00 0.00 H
ATOM 20 2H5* A A 1 5.816 1.501 -1.189 1.00 0.00 H
ATOM 21 H4* A A 1 6.646 3.694 -1.462 1.00 0.00 H
ATOM 22 H3* A A 1 5.546 3.013 1.029 1.00 0.00 H
ATOM 23 H1* A A 1 4.979 6.519 -0.638 1.00 0.00 H
ATOM 24 H8 A A 1 1.997 4.038 -0.875 1.00 0.00 H
ATOM 25 1H6 A A 1 -1.526 9.077 -1.294 1.00 0.00 H
ATOM 26 2H6 A A 1 -1.520 7.328 -1.309 1.00 0.00 H
ATOM 27 H2 A A 1 2.731 10.392 -0.730 1.00 0.00 H
ATOM 28 1H2* A A 1 3.741 4.398 1.062 1.00 0.00 H
ATOM 29 2H2* A A 1 4.989 5.649 1.459 1.00 0.00 H
ATOM 30 H5T A A 1 3.298 1.508 -0.900 1.00 0.00 H
ATOM 31 P T A 2 7.364 4.806 2.358 1.00 0.00 P
ATOM 32 O1P T A 2 8.839 4.776 2.530 1.00 0.00 O
ATOM 33 O2P T A 2 6.515 3.962 3.238 1.00 0.00 O
ATOM 34 O5* T A 2 6.861 6.330 2.454 1.00 0.00 O
ATOM 35 C5* T A 2 7.276 7.297 1.480 1.00 0.00 C
ATOM 36 C4* T A 2 6.873 8.719 1.849 1.00 0.00 C
ATOM 37 O4* T A 2 5.486 8.978 1.507 1.00 0.00 O
ATOM 38 C3* T A 2 7.025 8.967 3.345 1.00 0.00 C
ATOM 39 O3* T A 2 7.719 10.196 3.596 1.00 0.00 O
ATOM 40 C2* T A 2 5.626 9.038 3.865 1.00 0.00 C
ATOM 41 C1* T A 2 4.768 9.415 2.684 1.00 0.00 C
ATOM 42 N1 T A 2 3.423 8.799 2.747 1.00 0.00 N
ATOM 43 C2 T A 2 2.337 9.639 2.626 1.00 0.00 C
ATOM 44 O2 T A 2 2.458 10.860 2.552 1.00 0.00 O
ATOM 45 N3 T A 2 1.099 9.029 2.606 1.00 0.00 N
ATOM 46 C4 T A 2 0.851 7.673 2.697 1.00 0.00 C
ATOM 47 O4 T A 2 -0.302 7.243 2.661 1.00 0.00 O
ATOM 48 C5 T A 2 2.045 6.871 2.827 1.00 0.00 C
ATOM 49 C5M T A 2 1.928 5.354 2.910 1.00 0.00 C
ATOM 50 C6 T A 2 3.266 7.442 2.852 1.00 0.00 C
ATOM 51 1H5* T A 2 6.804 7.074 0.532 1.00 0.00 H
ATOM 52 2H5* T A 2 8.368 7.233 1.371 1.00 0.00 H
ATOM 53 H4* T A 2 7.506 9.419 1.306 1.00 0.00 H
ATOM 54 H3* T A 2 7.553 8.132 3.808 1.00 0.00 H
ATOM 55 1H2* T A 2 5.324 8.059 4.256 1.00 0.00 H
ATOM 56 2H2* T A 2 5.564 9.815 4.630 1.00 0.00 H
ATOM 57 H1* T A 2 4.665 10.500 2.653 1.00 0.00 H
ATOM 58 H3 T A 2 0.308 9.625 2.509 1.00 0.00 H
ATOM 59 1H5M T A 2 1.213 5.085 3.678 1.00 0.00 H
ATOM 60 2H5M T A 2 2.903 4.926 3.150 1.00 0.00 H
ATOM 61 3H5M T A 2 1.589 4.964 1.960 1.00 0.00 H
ATOM 62 H6 T A 2 4.140 6.814 2.982 1.00 0.00 H
ATOM 63 P C A 3 7.980 10.697 5.100 1.00 0.00 P
ATOM 64 O1P C A 3 9.280 11.413 5.150 1.00 0.00 O
ATOM 65 O2P C A 3 7.737 9.569 6.034 1.00 0.00 O
ATOM 66 O5* C A 3 6.789 11.768 5.253 1.00 0.00 O
ATOM 67 C5* C A 3 6.720 12.904 4.380 1.00 0.00 C
ATOM 68 C4* C A 3 5.593 13.866 4.739 1.00 0.00 C
ATOM 69 O4* C A 3 4.292 13.290 4.450 1.00 0.00 O
ATOM 70 C3* C A 3 5.616 14.221 6.221 1.00 0.00 C
ATOM 71 O3* C A 3 5.555 15.639 6.408 1.00 0.00 O
ATOM 72 C2* C A 3 4.407 13.552 6.796 1.00 0.00 C
ATOM 73 C1* C A 3 3.465 13.339 5.637 1.00 0.00 C
ATOM 74 N1 C A 3 2.672 12.098 5.790 1.00 0.00 N
ATOM 75 C2 C A 3 1.294 12.207 5.721 1.00 0.00 C
ATOM 76 O2 C A 3 0.763 13.308 5.588 1.00 0.00 O
ATOM 77 N3 C A 3 0.558 11.072 5.813 1.00 0.00 N
ATOM 78 C4 C A 3 1.140 9.878 5.968 1.00 0.00 C
ATOM 79 N4 C A 3 0.379 8.788 6.044 1.00 0.00 N
ATOM 80 C5 C A 3 2.559 9.760 6.045 1.00 0.00 C
ATOM 81 C6 C A 3 3.282 10.889 5.955 1.00 0.00 C
ATOM 82 1H5* C A 3 6.534 12.568 3.369 1.00 0.00 H
ATOM 83 2H5* C A 3 7.686 13.430 4.420 1.00 0.00 H
ATOM 84 H4* C A 3 5.709 14.779 4.157 1.00 0.00 H
ATOM 85 H3* C A 3 6.518 13.815 6.685 1.00 0.00 H
ATOM 86 H1* C A 3 2.791 14.192 5.565 1.00 0.00 H
ATOM 87 1H4 C A 3 0.806 7.880 6.157 1.00 0.00 H
ATOM 88 2H4 C A 3 -0.626 8.869 5.991 1.00 0.00 H
ATOM 89 H5 C A 3 3.039 8.789 6.164 1.00 0.00 H
ATOM 90 H6 C A 3 4.365 10.840 6.032 1.00 0.00 H
ATOM 91 1H2* C A 3 4.689 12.590 7.236 1.00 0.00 H
ATOM 92 2H2* C A 3 3.940 14.214 7.534 1.00 0.00 H
ATOM 93 P C A 4 5.538 16.275 7.882 1.00 0.00 P
ATOM 94 O1P C A 4 6.177 17.615 7.835 1.00 0.00 O
ATOM 95 O2P C A 4 6.033 15.266 8.851 1.00 0.00 O
ATOM 96 O5* C A 4 3.955 16.462 8.083 1.00 0.00 O
ATOM 97 C5* C A 4 3.157 17.011 7.025 1.00 0.00 C
ATOM 98 C4* C A 4 1.722 17.289 7.449 1.00 0.00 C
ATOM 99 O4* C A 4 0.888 16.113 7.280 1.00 0.00 O
ATOM 100 C3* C A 4 1.648 17.697 8.914 1.00 0.00 C
ATOM 101 O3* C A 4 0.881 18.892 9.085 1.00 0.00 O
ATOM 102 C2* C A 4 0.992 16.545 9.602 1.00 0.00 C
ATOM 103 C1* C A 4 0.232 15.803 8.531 1.00 0.00 C
ATOM 104 N1 C A 4 0.215 14.343 8.782 1.00 0.00 N
ATOM 105 C2 C A 4 -1.018 13.712 8.800 1.00 0.00 C
ATOM 106 O2 C A 4 -2.050 14.359 8.636 1.00 0.00 O
ATOM 107 N3 C A 4 -1.049 12.370 9.003 1.00 0.00 N
ATOM 108 C4 C A 4 0.078 11.668 9.183 1.00 0.00 C
ATOM 109 N4 C A 4 0.010 10.348 9.372 1.00 0.00 N
ATOM 110 C5 C A 4 1.351 12.313 9.169 1.00 0.00 C
ATOM 111 C6 C A 4 1.375 13.644 8.967 1.00 0.00 C
ATOM 112 1H5* C A 4 3.112 16.305 6.208 1.00 0.00 H
ATOM 113 2H5* C A 4 3.632 17.942 6.682 1.00 0.00 H
ATOM 114 H4* C A 4 1.321 18.095 6.835 1.00 0.00 H
ATOM 115 H3* C A 4 2.656 17.837 9.310 1.00 0.00 H
ATOM 116 H1* C A 4 -0.791 16.175 8.498 1.00 0.00 H
ATOM 117 1H4 C A 4 0.855 9.814 9.502 1.00 0.00 H
ATOM 118 2H4 C A 4 -0.885 9.881 9.386 1.00 0.00 H
ATOM 119 H5 C A 4 2.272 11.748 9.314 1.00 0.00 H
ATOM 120 H6 C A 4 2.327 14.165 8.951 1.00 0.00 H
ATOM 121 1H2* C A 4 1.751 15.896 10.049 1.00 0.00 H
ATOM 122 2H2* C A 4 0.293 16.923 10.350 1.00 0.00 H
ATOM 123 P T A 5 0.647 19.496 10.554 1.00 0.00 P
ATOM 124 O1P T A 5 0.561 20.975 10.457 1.00 0.00 O
ATOM 125 O2P T A 5 1.626 18.884 11.487 1.00 0.00 O
ATOM 126 O5* T A 5 -0.815 18.907 10.868 1.00 0.00 O
ATOM 127 C5* T A 5 -1.928 19.273 10.041 1.00 0.00 C
ATOM 128 C4* T A 5 -3.200 18.507 10.381 1.00 0.00 C
ATOM 129 O4* T A 5 -2.989 17.071 10.326 1.00 0.00 O
ATOM 130 C3* T A 5 -3.691 18.844 11.781 1.00 0.00 C
ATOM 131 O3* T A 5 -5.077 19.199 11.761 1.00 0.00 O
ATOM 132 C2* T A 5 -3.465 17.594 12.579 1.00 0.00 C
ATOM 133 C1* T A 5 -3.410 16.473 11.574 1.00 0.00 C
ATOM 134 N1 T A 5 -2.482 15.396 11.992 1.00 0.00 N
ATOM 135 C2 T A 5 -3.000 14.117 12.096 1.00 0.00 C
ATOM 136 O2 T A 5 -4.196 13.881 11.943 1.00 0.00 O
ATOM 137 N3 T A 5 -2.094 13.117 12.403 1.00 0.00 N
ATOM 138 C4 T A 5 -0.742 13.280 12.614 1.00 0.00 C
ATOM 139 O4 T A 5 -0.032 12.308 12.873 1.00 0.00 O
ATOM 140 C5 T A 5 -0.289 14.648 12.492 1.00 0.00 C
ATOM 141 C5M T A 5 1.191 14.967 12.669 1.00 0.00 C
ATOM 142 C6 T A 5 -1.153 15.644 12.196 1.00 0.00 C
ATOM 143 1H5* T A 5 -1.694 19.051 9.009 1.00 0.00 H
ATOM 144 2H5* T A 5 -2.101 20.352 10.155 1.00 0.00 H
ATOM 145 H4* T A 5 -3.974 18.774 9.662 1.00 0.00 H
ATOM 146 H3* T A 5 -3.096 19.660 12.197 1.00 0.00 H
ATOM 147 1H2* T A 5 -2.511 17.661 13.116 1.00 0.00 H
ATOM 148 2H2* T A 5 -4.306 17.435 13.264 1.00 0.00 H
ATOM 149 H1* T A 5 -4.409 16.057 11.449 1.00 0.00 H
ATOM 150 H3 T A 5 -2.449 12.182 12.472 1.00 0.00 H
ATOM 151 1H5M T A 5 1.550 14.530 13.594 1.00 0.00 H
ATOM 152 2H5M T A 5 1.333 16.047 12.693 1.00 0.00 H
ATOM 153 3H5M T A 5 1.751 14.549 11.843 1.00 0.00 H
ATOM 154 H6 T A 5 -0.790 16.668 12.147 1.00 0.00 H
ATOM 155 P A A 6 -5.692 20.169 12.882 1.00 0.00 P
ATOM 156 O1P A A 6 -6.683 21.072 12.244 1.00 0.00 O
ATOM 157 O2P A A 6 -4.583 20.752 13.678 1.00 0.00 O
ATOM 158 O5* A A 6 -6.471 19.094 13.785 1.00 0.00 O
ATOM 159 C5* A A 6 -7.541 18.319 13.232 1.00 0.00 C
ATOM 160 C4* A A 6 -7.985 17.203 14.162 1.00 0.00 C
ATOM 161 O4* A A 6 -7.060 16.084 14.109 1.00 0.00 O
ATOM 162 C3* A A 6 -8.041 17.687 15.608 1.00 0.00 C
ATOM 163 O3* A A 6 -9.285 17.318 16.221 1.00 0.00 O
ATOM 164 C2* A A 6 -6.890 17.001 16.274 1.00 0.00 C
ATOM 165 C1* A A 6 -6.626 15.770 15.448 1.00 0.00 C
ATOM 166 N9 A A 6 -5.206 15.361 15.499 1.00 0.00 N
ATOM 167 C8 A A 6 -4.070 16.107 15.522 1.00 0.00 C
ATOM 168 N7 A A 6 -2.949 15.480 15.662 1.00 0.00 N
ATOM 169 C5 A A 6 -3.380 14.152 15.741 1.00 0.00 C
ATOM 170 C6 A A 6 -2.701 12.939 15.900 1.00 0.00 C
ATOM 171 N6 A A 6 -1.379 12.855 16.045 1.00 0.00 N
ATOM 172 N1 A A 6 -3.441 11.818 15.931 1.00 0.00 N
ATOM 173 C2 A A 6 -4.769 11.882 15.816 1.00 0.00 C
ATOM 174 N3 A A 6 -5.509 12.969 15.668 1.00 0.00 N
ATOM 175 C4 A A 6 -4.749 14.077 15.638 1.00 0.00 C
ATOM 176 1H5* A A 6 -7.211 17.850 12.315 1.00 0.00 H
ATOM 177 2H5* A A 6 -8.386 18.991 13.021 1.00 0.00 H
ATOM 178 H4* A A 6 -8.974 16.858 13.863 1.00 0.00 H
ATOM 179 H3* A A 6 -7.903 18.770 15.646 1.00 0.00 H
ATOM 180 H1* A A 6 -7.241 14.954 15.831 1.00 0.00 H
ATOM 181 H8 A A 6 -4.100 17.190 15.422 1.00 0.00 H
ATOM 182 1H6 A A 6 -0.941 11.951 16.157 1.00 0.00 H
ATOM 183 2H6 A A 6 -0.816 13.693 16.045 1.00 0.00 H
ATOM 184 H2 A A 6 -5.306 10.937 15.837 1.00 0.00 H
ATOM 185 1H2* A A 6 -6.014 17.659 16.261 1.00 0.00 H
ATOM 186 2H2* A A 6 -7.162 16.715 17.291 1.00 0.00 H
ATOM 187 P G A 7 -9.843 18.105 17.507 1.00 0.00 P
ATOM 188 O1P G A 7 -11.229 18.561 17.226 1.00 0.00 O
ATOM 189 O2P G A 7 -8.828 19.100 17.939 1.00 0.00 O
ATOM 190 O5* G A 7 -9.897 16.910 18.585 1.00 0.00 O
ATOM 191 C5* G A 7 -10.177 15.560 18.181 1.00 0.00 C
ATOM 192 C4* G A 7 -9.561 14.522 19.125 1.00 0.00 C
ATOM 193 O4* G A 7 -8.133 14.405 18.887 1.00 0.00 O
ATOM 194 C3* G A 7 -9.744 14.878 20.608 1.00 0.00 C
ATOM 195 O3* G A 7 -10.214 13.747 21.352 1.00 0.00 O
ATOM 196 C2* G A 7 -8.383 15.282 21.074 1.00 0.00 C
ATOM 197 C1* G A 7 -7.410 14.638 20.119 1.00 0.00 C
ATOM 198 N9 G A 7 -6.233 15.500 19.896 1.00 0.00 N
ATOM 199 C8 G A 7 -6.168 16.829 19.630 1.00 0.00 C
ATOM 200 N7 G A 7 -4.998 17.354 19.481 1.00 0.00 N
ATOM 201 C5 G A 7 -4.162 16.248 19.668 1.00 0.00 C
ATOM 202 C6 G A 7 -2.744 16.163 19.632 1.00 0.00 C
ATOM 203 O6 G A 7 -1.932 17.060 19.420 1.00 0.00 O
ATOM 204 N1 G A 7 -2.305 14.867 19.874 1.00 0.00 N
ATOM 205 C2 G A 7 -3.123 13.783 20.119 1.00 0.00 C
ATOM 206 N2 G A 7 -2.510 12.617 20.326 1.00 0.00 N
ATOM 207 N3 G A 7 -4.458 13.854 20.155 1.00 0.00 N
ATOM 208 C4 G A 7 -4.911 15.108 19.923 1.00 0.00 C
ATOM 209 1H5* G A 7 -9.745 15.381 17.207 1.00 0.00 H
ATOM 210 2H5* G A 7 -11.270 15.426 18.114 1.00 0.00 H
ATOM 211 H4* G A 7 -10.025 13.556 18.935 1.00 0.00 H
ATOM 212 H3* G A 7 -10.429 15.719 20.727 1.00 0.00 H
ATOM 213 H1* G A 7 -7.083 13.684 20.529 1.00 0.00 H
ATOM 214 H8 G A 7 -7.071 17.433 19.552 1.00 0.00 H
ATOM 215 H1 G A 7 -1.305 14.730 19.867 1.00 0.00 H
ATOM 216 1H2 G A 7 -1.501 12.565 20.299 1.00 0.00 H
ATOM 217 2H2 G A 7 -3.053 11.785 20.505 1.00 0.00 H
ATOM 218 1H2* G A 7 -8.286 16.373 21.035 1.00 0.00 H
ATOM 219 2H2* G A 7 -8.214 14.899 22.086 1.00 0.00 H
ATOM 220 P T A 8 -10.470 13.861 22.933 1.00 0.00 P
ATOM 221 O1P T A 8 -11.662 13.049 23.287 1.00 0.00 O
ATOM 222 O2P T A 8 -10.423 15.292 23.326 1.00 0.00 O
ATOM 223 O5* T A 8 -9.152 13.125 23.489 1.00 0.00 O
ATOM 224 C5* T A 8 -9.105 11.695 23.588 1.00 0.00 C
ATOM 225 C4* T A 8 -7.687 11.168 23.791 1.00 0.00 C
ATOM 226 O4* T A 8 -6.715 12.044 23.168 1.00 0.00 O
ATOM 227 C3* T A 8 -7.326 11.065 25.272 1.00 0.00 C
ATOM 228 O3* T A 8 -6.760 9.782 25.572 1.00 0.00 O
ATOM 229 C2* T A 8 -6.324 12.155 25.493 1.00 0.00 C
ATOM 230 C1* T A 8 -5.719 12.435 24.137 1.00 0.00 C
ATOM 231 N1 T A 8 -5.347 13.860 23.988 1.00 0.00 N
ATOM 232 C2 T A 8 -4.038 14.136 23.637 1.00 0.00 C
ATOM 233 O2 T A 8 -3.212 13.247 23.443 1.00 0.00 O
ATOM 234 N3 T A 8 -3.711 15.473 23.513 1.00 0.00 N
ATOM 235 C4 T A 8 -4.564 16.543 23.707 1.00 0.00 C
ATOM 236 O4 T A 8 -4.163 17.697 23.570 1.00 0.00 O
ATOM 237 C5 T A 8 -5.910 16.163 24.071 1.00 0.00 C
ATOM 238 C5M T A 8 -6.952 17.250 24.322 1.00 0.00 C
ATOM 239 C6 T A 8 -6.259 14.865 24.197 1.00 0.00 C
ATOM 240 1H5* T A 8 -9.468 11.262 22.666 1.00 0.00 H
ATOM 241 2H5* T A 8 -9.754 11.381 24.418 1.00 0.00 H
ATOM 242 H4* T A 8 -7.609 10.181 23.338 1.00 0.00 H
ATOM 243 H3* T A 8 -8.207 11.245 25.890 1.00 0.00 H
ATOM 244 1H2* T A 8 -6.834 13.050 25.864 1.00 0.00 H
ATOM 245 2H2* T A 8 -5.551 11.817 26.188 1.00 0.00 H
ATOM 246 H1* T A 8 -4.826 11.809 24.000 1.00 0.00 H
ATOM 247 H3 T A 8 -2.758 15.688 23.257 1.00 0.00 H
ATOM 248 1H5M T A 8 -7.951 16.823 24.241 1.00 0.00 H
ATOM 249 2H5M T A 8 -6.834 18.044 23.584 1.00 0.00 H
ATOM 250 3H5M T A 8 -6.813 17.662 25.322 1.00 0.00 H
ATOM 251 H6 T A 8 -7.285 14.614 24.463 1.00 0.00 H
ATOM 252 P T A 9 -6.511 9.330 27.094 1.00 0.00 P
ATOM 253 O1P T A 9 -6.391 7.851 27.145 1.00 0.00 O
ATOM 254 O2P T A 9 -7.505 10.007 27.965 1.00 0.00 O
ATOM 255 O5* T A 9 -5.064 9.980 27.352 1.00 0.00 O
ATOM 256 C5* T A 9 -3.880 9.385 26.799 1.00 0.00 C
ATOM 257 C4* T A 9 -3.160 10.317 25.831 1.00 0.00 C
ATOM 258 O4* T A 9 -3.322 11.705 26.223 1.00 0.00 O
ATOM 259 C3* T A 9 -1.667 10.028 25.792 1.00 0.00 C
ATOM 260 O3* T A 9 -1.201 9.937 24.447 1.00 0.00 O
ATOM 261 C2* T A 9 -1.031 11.183 26.492 1.00 0.00 C
ATOM 262 C1* T A 9 -2.022 12.314 26.402 1.00 0.00 C
ATOM 263 N1 T A 9 -1.980 13.144 27.620 1.00 0.00 N
ATOM 264 C2 T A 9 -1.594 14.462 27.479 1.00 0.00 C
ATOM 265 O2 T A 9 -1.304 14.946 26.388 1.00 0.00 O
ATOM 266 N3 T A 9 -1.550 15.208 28.642 1.00 0.00 N
ATOM 267 C4 T A 9 -1.856 14.754 29.913 1.00 0.00 C
ATOM 268 O4 T A 9 -1.781 15.506 30.882 1.00 0.00 O
ATOM 269 C5 T A 9 -2.250 13.364 29.961 1.00 0.00 C
ATOM 270 C5M T A 9 -2.613 12.733 31.301 1.00 0.00 C
ATOM 271 C6 T A 9 -2.301 12.617 28.841 1.00 0.00 C
ATOM 272 1H5* T A 9 -4.151 8.500 26.239 1.00 0.00 H
ATOM 273 2H5* T A 9 -3.212 9.106 27.628 1.00 0.00 H
ATOM 274 H4* T A 9 -3.569 10.180 24.831 1.00 0.00 H
ATOM 275 H3* T A 9 -1.452 9.104 26.331 1.00 0.00 H
ATOM 276 1H2* T A 9 -0.850 10.929 27.544 1.00 0.00 H
ATOM 277 2H2* T A 9 -0.104 11.461 25.976 1.00 0.00 H
ATOM 278 H1* T A 9 -1.789 12.931 25.535 1.00 0.00 H
ATOM 279 H3 T A 9 -1.266 16.173 28.556 1.00 0.00 H
ATOM 280 1H5M T A 9 -3.440 13.282 31.750 1.00 0.00 H
ATOM 281 2H5M T A 9 -1.749 12.768 31.965 1.00 0.00 H
ATOM 282 3H5M T A 9 -2.907 11.695 31.144 1.00 0.00 H
ATOM 283 H6 T A 9 -2.602 11.572 28.910 1.00 0.00 H
ATOM 284 P A A 10 -0.315 8.688 23.992 1.00 0.00 P
ATOM 285 O1P A A 10 0.551 8.277 25.125 1.00 0.00 O
ATOM 286 O2P A A 10 0.304 8.985 22.676 1.00 0.00 O
ATOM 287 O5* A A 10 -1.467 7.588 23.799 1.00 0.00 O
ATOM 288 C5* A A 10 -1.147 6.209 23.981 1.00 0.00 C
ATOM 289 C4* A A 10 -1.836 5.303 22.968 1.00 0.00 C
ATOM 290 O4* A A 10 -3.058 5.912 22.482 1.00 0.00 O
ATOM 291 C3* A A 10 -0.922 5.089 21.772 1.00 0.00 C
ATOM 292 O3* A A 10 -1.116 3.794 21.200 1.00 0.00 O
ATOM 293 C2* A A 10 -1.353 6.163 20.832 1.00 0.00 C
ATOM 294 C1* A A 10 -2.814 6.401 21.156 1.00 0.00 C
ATOM 295 N9 A A 10 -3.245 7.804 21.056 1.00 0.00 N
ATOM 296 C8 A A 10 -2.525 8.939 21.164 1.00 0.00 C
ATOM 297 N7 A A 10 -3.166 10.059 21.189 1.00 0.00 N
ATOM 298 C5 A A 10 -4.488 9.625 21.105 1.00 0.00 C
ATOM 299 C6 A A 10 -5.708 10.306 21.082 1.00 0.00 C
ATOM 300 N6 A A 10 -5.798 11.634 21.109 1.00 0.00 N
ATOM 301 N1 A A 10 -6.829 9.568 20.995 1.00 0.00 N
ATOM 302 C2 A A 10 -6.756 8.238 20.930 1.00 0.00 C
ATOM 303 N3 A A 10 -5.655 7.493 20.942 1.00 0.00 N
ATOM 304 C4 A A 10 -4.547 8.257 21.031 1.00 0.00 C
ATOM 305 1H5* A A 10 -1.499 5.914 24.943 1.00 0.00 H
ATOM 306 2H5* A A 10 -0.058 6.091 23.938 1.00 0.00 H
ATOM 307 H4* A A 10 -2.067 4.345 23.431 1.00 0.00 H
ATOM 308 H3* A A 10 0.123 5.233 22.050 1.00 0.00 H
ATOM 309 H1* A A 10 -3.405 5.820 20.462 1.00 0.00 H
ATOM 310 H8 A A 10 -1.467 8.901 21.352 1.00 0.00 H
ATOM 311 1H6 A A 10 -4.961 12.197 21.148 1.00 0.00 H
ATOM 312 2H6 A A 10 -6.705 12.077 21.097 1.00 0.00 H
ATOM 313 H2 A A 10 -7.703 7.703 20.862 1.00 0.00 H
ATOM 314 1H2* A A 10 -0.763 7.061 21.013 1.00 0.00 H
ATOM 315 2H2* A A 10 -1.255 5.812 19.797 1.00 0.00 H
ATOM 316 P T A 11 -0.300 3.354 19.891 1.00 0.00 P
ATOM 317 O1P T A 11 0.097 1.930 20.024 1.00 0.00 O
ATOM 318 O2P T A 11 0.734 4.378 19.599 1.00 0.00 O
ATOM 319 O5* T A 11 -1.473 3.469 18.803 1.00 0.00 O
ATOM 320 C5* T A 11 -2.662 2.689 18.966 1.00 0.00 C
ATOM 321 C4* T A 11 -3.851 3.245 18.197 1.00 0.00 C
ATOM 322 O4* T A 11 -3.901 4.696 18.258 1.00 0.00 O
ATOM 323 C3* T A 11 -3.793 2.852 16.729 1.00 0.00 C
ATOM 324 O3* T A 11 -5.015 2.233 16.322 1.00 0.00 O
ATOM 325 C2* T A 11 -3.564 4.136 15.992 1.00 0.00 C
ATOM 326 C1* T A 11 -4.030 5.228 16.919 1.00 0.00 C
ATOM 327 N1 T A 11 -3.239 6.466 16.744 1.00 0.00 N
ATOM 328 C2 T A 11 -3.928 7.616 16.410 1.00 0.00 C
ATOM 329 O2 T A 11 -5.147 7.627 16.255 1.00 0.00 O
ATOM 330 N3 T A 11 -3.167 8.760 16.267 1.00 0.00 N
ATOM 331 C4 T A 11 -1.796 8.854 16.430 1.00 0.00 C
ATOM 332 O4 T A 11 -1.220 9.932 16.292 1.00 0.00 O
ATOM 333 C5 T A 11 -1.161 7.602 16.776 1.00 0.00 C
ATOM 334 C5M T A 11 0.348 7.560 16.990 1.00 0.00 C
ATOM 335 C6 T A 11 -1.881 6.470 16.918 1.00 0.00 C
ATOM 336 1H5* T A 11 -2.944 2.680 20.010 1.00 0.00 H
ATOM 337 2H5* T A 11 -2.451 1.662 18.634 1.00 0.00 H
ATOM 338 H4* T A 11 -4.766 2.847 18.632 1.00 0.00 H
ATOM 339 H3* T A 11 -2.953 2.176 16.559 1.00 0.00 H
ATOM 340 1H2* T A 11 -2.495 4.258 15.779 1.00 0.00 H
ATOM 341 2H2* T A 11 -4.165 4.148 15.075 1.00 0.00 H
ATOM 342 H1* T A 11 -5.080 5.439 16.719 1.00 0.00 H
ATOM 343 H3 T A 11 -3.656 9.597 16.002 1.00 0.00 H
ATOM 344 1H5M T A 11 0.804 8.445 16.550 1.00 0.00 H
ATOM 345 2H5M T A 11 0.757 6.667 16.526 1.00 0.00 H
ATOM 346 3H5M T A 11 0.561 7.538 18.049 1.00 0.00 H
ATOM 347 H6 T A 11 -1.372 5.540 17.168 1.00 0.00 H
ATOM 348 P A A 12 -5.221 1.752 14.807 1.00 0.00 P
ATOM 349 O1P A A 12 -6.125 0.574 14.792 1.00 0.00 O
ATOM 350 O2P A A 12 -3.895 1.663 14.146 1.00 0.00 O
ATOM 351 O5* A A 12 -6.010 3.023 14.225 1.00 0.00 O
ATOM 352 C5* A A 12 -7.077 3.615 14.980 1.00 0.00 C
ATOM 353 C4* A A 12 -7.824 4.680 14.194 1.00 0.00 C
ATOM 354 O4* A A 12 -7.144 5.958 14.280 1.00 0.00 O
ATOM 355 C3* A A 12 -7.909 4.308 12.721 1.00 0.00 C
ATOM 356 O3* A A 12 -9.231 4.514 12.212 1.00 0.00 O
ATOM 357 C2* A A 12 -6.935 5.215 12.045 1.00 0.00 C
ATOM 358 C1* A A 12 -6.790 6.408 12.952 1.00 0.00 C
ATOM 359 N9 A A 12 -5.417 6.949 12.917 1.00 0.00 N
ATOM 360 C8 A A 12 -4.226 6.316 13.057 1.00 0.00 C
ATOM 361 N7 A A 12 -3.157 7.043 13.020 1.00 0.00 N
ATOM 362 C5 A A 12 -3.693 8.321 12.830 1.00 0.00 C
ATOM 363 C6 A A 12 -3.111 9.589 12.699 1.00 0.00 C
ATOM 364 N6 A A 12 -1.795 9.805 12.753 1.00 0.00 N
ATOM 365 N1 A A 12 -3.941 10.629 12.522 1.00 0.00 N
ATOM 366 C2 A A 12 -5.257 10.448 12.476 1.00 0.00 C
ATOM 367 N3 A A 12 -5.913 9.300 12.587 1.00 0.00 N
ATOM 368 C4 A A 12 -5.067 8.268 12.764 1.00 0.00 C
ATOM 369 1H5* A A 12 -6.670 4.100 15.857 1.00 0.00 H
ATOM 370 2H5* A A 12 -7.769 2.818 15.287 1.00 0.00 H
ATOM 371 H4* A A 12 -8.830 4.786 14.598 1.00 0.00 H
ATOM 372 H3* A A 12 -7.606 3.268 12.582 1.00 0.00 H
ATOM 373 H1* A A 12 -7.490 7.183 12.639 1.00 0.00 H
ATOM 374 H8 A A 12 -4.171 5.237 13.186 1.00 0.00 H
ATOM 375 1H6 A A 12 -1.162 9.032 12.894 1.00 0.00 H
ATOM 376 2H6 A A 12 -1.429 10.745 12.648 1.00 0.00 H
ATOM 377 H2 A A 12 -5.861 11.340 12.337 1.00 0.00 H
ATOM 378 1H2* A A 12 -5.967 4.711 11.933 1.00 0.00 H
ATOM 379 2H2* A A 12 -7.341 5.533 11.081 1.00 0.00 H
ATOM 380 P G A 13 -9.569 4.219 10.669 1.00 0.00 P
ATOM 381 O1P G A 13 -10.964 3.722 10.568 1.00 0.00 O
ATOM 382 O2P G A 13 -8.467 3.416 10.078 1.00 0.00 O
ATOM 383 O5* G A 13 -9.502 5.712 10.074 1.00 0.00 O
ATOM 384 C5* G A 13 -10.262 6.771 10.674 1.00 0.00 C
ATOM 385 C4* G A 13 -10.106 8.098 9.939 1.00 0.00 C
ATOM 386 O4* G A 13 -8.786 8.662 10.158 1.00 0.00 O
ATOM 387 C3* G A 13 -10.275 7.918 8.438 1.00 0.00 C
ATOM 388 O3* G A 13 -11.101 8.949 7.886 1.00 0.00 O
ATOM 389 C2* G A 13 -8.891 8.009 7.886 1.00 0.00 C
ATOM 390 C1* G A 13 -8.107 8.815 8.888 1.00 0.00 C
ATOM 391 N9 G A 13 -6.709 8.354 8.973 1.00 0.00 N
ATOM 392 C8 G A 13 -6.219 7.099 9.112 1.00 0.00 C
ATOM 393 N7 G A 13 -4.941 6.963 9.220 1.00 0.00 N
ATOM 394 C5 G A 13 -4.509 8.289 9.140 1.00 0.00 C
ATOM 395 C6 G A 13 -3.197 8.821 9.193 1.00 0.00 C
ATOM 396 O6 G A 13 -2.131 8.221 9.329 1.00 0.00 O
ATOM 397 N1 G A 13 -3.206 10.202 9.073 1.00 0.00 N
ATOM 398 C2 G A 13 -4.330 10.984 8.915 1.00 0.00 C
ATOM 399 N2 G A 13 -4.124 12.296 8.784 1.00 0.00 N
ATOM 400 N3 G A 13 -5.570 10.492 8.868 1.00 0.00 N
ATOM 401 C4 G A 13 -5.588 9.146 8.985 1.00 0.00 C
ATOM 402 1H5* G A 13 -9.915 6.931 11.687 1.00 0.00 H
ATOM 403 2H5* G A 13 -11.321 6.472 10.690 1.00 0.00 H
ATOM 404 H4* G A 13 -10.856 8.800 10.304 1.00 0.00 H
ATOM 405 H3* G A 13 -10.699 6.935 8.226 1.00 0.00 H
ATOM 406 H1* G A 13 -8.123 9.865 8.595 1.00 0.00 H
ATOM 407 H8 G A 13 -6.878 6.234 9.115 1.00 0.00 H
ATOM 408 H1 G A 13 -2.315 10.646 9.124 1.00 0.00 H
ATOM 409 1H2 G A 13 -3.184 12.667 8.819 1.00 0.00 H
ATOM 410 2H2 G A 13 -4.906 12.918 8.649 1.00 0.00 H
ATOM 411 1H2* G A 13 -8.460 7.004 7.796 1.00 0.00 H
ATOM 412 2H2* G A 13 -8.913 8.529 6.925 1.00 0.00 H
ATOM 413 P G A 14 -11.390 9.003 6.307 1.00 0.00 P
ATOM 414 O1P G A 14 -12.822 9.326 6.088 1.00 0.00 O
ATOM 415 O2P G A 14 -10.812 7.792 5.669 1.00 0.00 O
ATOM 416 O5* G A 14 -10.498 10.281 5.903 1.00 0.00 O
ATOM 417 C5* G A 14 -10.655 11.527 6.598 1.00 0.00 C
ATOM 418 C4* G A 14 -9.695 12.606 6.108 1.00 0.00 C
ATOM 419 O4* G A 14 -8.331 12.331 6.524 1.00 0.00 O
ATOM 420 C3* G A 14 -9.699 12.699 4.588 1.00 0.00 C
ATOM 421 O3* G A 14 -9.858 14.054 4.155 1.00 0.00 O
ATOM 422 C2* G A 14 -8.370 12.156 4.168 1.00 0.00 C
ATOM 423 C1* G A 14 -7.466 12.306 5.364 1.00 0.00 C
ATOM 424 N9 G A 14 -6.496 11.197 5.439 1.00 0.00 N
ATOM 425 C8 G A 14 -6.712 9.862 5.468 1.00 0.00 C
ATOM 426 N7 G A 14 -5.685 9.089 5.544 1.00 0.00 N
ATOM 427 C5 G A 14 -4.640 10.014 5.568 1.00 0.00 C
ATOM 428 C6 G A 14 -3.243 9.800 5.643 1.00 0.00 C
ATOM 429 O6 G A 14 -2.637 8.733 5.710 1.00 0.00 O
ATOM 430 N1 G A 14 -2.546 11.000 5.639 1.00 0.00 N
ATOM 431 C2 G A 14 -3.115 12.253 5.569 1.00 0.00 C
ATOM 432 N2 G A 14 -2.272 13.284 5.569 1.00 0.00 N
ATOM 433 N3 G A 14 -4.431 12.464 5.499 1.00 0.00 N
ATOM 434 C4 G A 14 -5.130 11.309 5.503 1.00 0.00 C
ATOM 435 1H5* G A 14 -10.451 11.380 7.649 1.00 0.00 H
ATOM 436 2H5* G A 14 -11.694 11.866 6.469 1.00 0.00 H
ATOM 437 H4* G A 14 -10.002 13.566 6.522 1.00 0.00 H
ATOM 438 H3* G A 14 -10.498 12.075 4.180 1.00 0.00 H
ATOM 439 H1* G A 14 -6.929 13.252 5.293 1.00 0.00 H
ATOM 440 H8 G A 14 -7.718 9.456 5.407 1.00 0.00 H
ATOM 441 H1 G A 14 -1.553 10.927 5.697 1.00 0.00 H
ATOM 442 1H2 G A 14 -1.276 13.122 5.619 1.00 0.00 H
ATOM 443 2H2 G A 14 -2.629 14.227 5.521 1.00 0.00 H
ATOM 444 1H2* G A 14 -8.468 11.095 3.906 1.00 0.00 H
ATOM 445 2H2* G A 14 -7.981 12.746 3.333 1.00 0.00 H
ATOM 446 P A A 15 -9.872 14.418 2.591 1.00 0.00 P
ATOM 447 O1P A A 15 -10.717 15.621 2.385 1.00 0.00 O
ATOM 448 O2P A A 15 -10.159 13.187 1.811 1.00 0.00 O
ATOM 449 O5* A A 15 -8.329 14.822 2.384 1.00 0.00 O
ATOM 450 C5* A A 15 -7.757 15.905 3.132 1.00 0.00 C
ATOM 451 C4* A A 15 -6.352 16.267 2.666 1.00 0.00 C
ATOM 452 O4* A A 15 -5.384 15.271 3.088 1.00 0.00 O
ATOM 453 C3* A A 15 -6.283 16.352 1.147 1.00 0.00 C
ATOM 454 O3* A A 15 -5.624 17.548 0.722 1.00 0.00 O
ATOM 455 C2* A A 15 -5.504 15.149 0.731 1.00 0.00 C
ATOM 456 C1* A A 15 -4.683 14.758 1.931 1.00 0.00 C
ATOM 457 N9 A A 15 -4.519 13.297 2.002 1.00 0.00 N
ATOM 458 C8 A A 15 -5.449 12.315 1.922 1.00 0.00 C
ATOM 459 N7 A A 15 -5.037 11.096 2.004 1.00 0.00 N
ATOM 460 C5 A A 15 -3.661 11.277 2.155 1.00 0.00 C
ATOM 461 C6 A A 15 -2.600 10.384 2.299 1.00 0.00 C
ATOM 462 N6 A A 15 -2.755 9.059 2.312 1.00 0.00 N
ATOM 463 N1 A A 15 -1.372 10.906 2.425 1.00 0.00 N
ATOM 464 C2 A A 15 -1.189 12.224 2.412 1.00 0.00 C
ATOM 465 N3 A A 15 -2.117 13.160 2.280 1.00 0.00 N
ATOM 466 C4 A A 15 -3.341 12.615 2.156 1.00 0.00 C
ATOM 467 1H5* A A 15 -7.679 15.620 4.173 1.00 0.00 H
ATOM 468 2H5* A A 15 -8.419 16.778 3.038 1.00 0.00 H
ATOM 469 H4* A A 15 -6.074 17.231 3.090 1.00 0.00 H
ATOM 470 H3* A A 15 -7.289 16.303 0.726 1.00 0.00 H
ATOM 471 H1* A A 15 -3.701 15.229 1.864 1.00 0.00 H
ATOM 472 H8 A A 15 -6.501 12.547 1.781 1.00 0.00 H
ATOM 473 1H6 A A 15 -1.949 8.456 2.417 1.00 0.00 H
ATOM 474 2H6 A A 15 -3.677 8.658 2.219 1.00 0.00 H
ATOM 475 H2 A A 15 -0.165 12.572 2.528 1.00 0.00 H
ATOM 476 1H2* A A 15 -6.190 14.335 0.468 1.00 0.00 H
ATOM 477 2H2* A A 15 -4.844 15.409 -0.102 1.00 0.00 H
ATOM 478 P T A 16 -5.398 17.836 -0.841 1.00 0.00 P
ATOM 479 O1P T A 16 -5.436 19.302 -1.072 1.00 0.00 O
ATOM 480 O2P T A 16 -6.293 16.951 -1.628 1.00 0.00 O
ATOM 481 O5* T A 16 -3.882 17.322 -1.001 1.00 0.00 O
ATOM 482 C5* T A 16 -2.838 17.907 -0.211 1.00 0.00 C
ATOM 483 C4* T A 16 -1.452 17.388 -0.574 1.00 0.00 C
ATOM 484 O4* T A 16 -1.281 16.003 -0.170 1.00 0.00 O
ATOM 485 C3* T A 16 -1.207 17.463 -2.076 1.00 0.00 C
ATOM 486 O3* T A 16 0.021 18.138 -2.365 1.00 0.00 O
ATOM 487 C2* T A 16 -1.160 16.036 -2.531 1.00 0.00 C
ATOM 488 C1* T A 16 -0.834 15.221 -1.300 1.00 0.00 C
ATOM 489 N1 T A 16 -1.493 13.897 -1.332 1.00 0.00 N
ATOM 490 C2 T A 16 -0.686 12.781 -1.194 1.00 0.00 C
ATOM 491 O2 T A 16 0.530 12.869 -1.037 1.00 0.00 O
ATOM 492 N3 T A 16 -1.328 11.558 -1.246 1.00 0.00 N
ATOM 493 C4 T A 16 -2.685 11.356 -1.424 1.00 0.00 C
ATOM 494 O4 T A 16 -3.150 10.219 -1.466 1.00 0.00 O
ATOM 495 C5 T A 16 -3.447 12.577 -1.557 1.00 0.00 C
ATOM 496 C5M T A 16 -4.957 12.501 -1.760 1.00 0.00 C
ATOM 497 C6 T A 16 -2.847 13.782 -1.508 1.00 0.00 C
ATOM 498 1H5* T A 16 -2.999 17.667 0.830 1.00 0.00 H
ATOM 499 2H5* T A 16 -2.874 18.998 -0.347 1.00 0.00 H
ATOM 500 H4* T A 16 -0.705 17.995 -0.065 1.00 0.00 H
ATOM 501 H3* T A 16 -2.043 17.975 -2.561 1.00 0.00 H
ATOM 502 1H2* T A 16 -2.137 15.741 -2.930 1.00 0.00 H
ATOM 503 2H2* T A 16 -0.365 15.912 -3.277 1.00 0.00 H
ATOM 504 H1* T A 16 0.246 15.085 -1.238 1.00 0.00 H
ATOM 505 H3 T A 16 -0.760 10.742 -1.134 1.00 0.00 H
ATOM 506 1H5M T A 16 -5.422 13.407 -1.376 1.00 0.00 H
ATOM 507 2H5M T A 16 -5.352 11.634 -1.237 1.00 0.00 H
ATOM 508 3H5M T A 16 -5.176 12.408 -2.814 1.00 0.00 H
ATOM 509 H6 T A 16 -3.452 14.681 -1.599 1.00 0.00 H
ATOM 510 H3T T A 16 0.690 17.465 -2.514 1.00 0.00 H
TER 511 T A 16
ENDMDL
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