USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 8 DG H21 : A 8 DG N2 : A 107 NANA :(H bumps) USER MOD Single : A 1 DC O5' : rot 32:sc= 0.201 USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 2.411 -7.409 16.488 1.00 0.00 O ATOM 2 C5' DC A 1 1.088 -7.536 16.991 1.00 0.00 C ATOM 3 C4' DC A 1 0.012 -6.912 16.082 1.00 0.00 C ATOM 4 O4' DC A 1 0.267 -5.517 15.946 1.00 0.00 O ATOM 5 C3' DC A 1 -0.055 -7.531 14.675 1.00 0.00 C ATOM 6 O3' DC A 1 -1.410 -7.621 14.273 1.00 0.00 O ATOM 7 C2' DC A 1 0.706 -6.510 13.842 1.00 0.00 C ATOM 8 C1' DC A 1 0.433 -5.197 14.574 1.00 0.00 C ATOM 9 N1 DC A 1 1.564 -4.264 14.332 1.00 0.00 N ATOM 10 C2 DC A 1 1.598 -3.568 13.122 1.00 0.00 C ATOM 11 O2 DC A 1 0.617 -3.518 12.385 1.00 0.00 O ATOM 12 N3 DC A 1 2.729 -2.939 12.724 1.00 0.00 N ATOM 13 C4 DC A 1 3.778 -2.928 13.526 1.00 0.00 C ATOM 14 N4 DC A 1 4.843 -2.340 13.035 1.00 0.00 N ATOM 15 C5 DC A 1 3.760 -3.532 14.826 1.00 0.00 C ATOM 16 C6 DC A 1 2.643 -4.217 15.180 1.00 0.00 C ATOM 0 H5' DC A 1 1.037 -7.066 17.973 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.863 -8.593 17.131 1.00 0.00 H new ATOM 0 H4' DC A 1 -0.945 -7.109 16.564 1.00 0.00 H new ATOM 0 H3' DC A 1 0.357 -8.537 14.592 1.00 0.00 H new ATOM 0 H2' DC A 1 1.772 -6.736 13.802 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.347 -6.481 12.813 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.489 -6.574 15.981 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.468 -4.697 14.218 1.00 0.00 H new ATOM 0 H41 DC A 1 5.698 -2.287 13.589 1.00 0.00 H new ATOM 0 H42 DC A 1 4.816 -1.936 12.099 1.00 0.00 H new ATOM 0 H5 DC A 1 4.602 -3.445 15.497 1.00 0.00 H new ATOM 0 H6 DC A 1 2.603 -4.727 16.131 1.00 0.00 H new ATOM 29 P DC A 2 -1.912 -8.466 12.988 1.00 0.00 P ATOM 30 OP1 DC A 2 -2.553 -9.713 13.442 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.854 -8.523 11.943 1.00 0.00 O ATOM 32 O5' DC A 2 -3.045 -7.452 12.469 1.00 0.00 O ATOM 33 C5' DC A 2 -3.711 -7.610 11.226 1.00 0.00 C ATOM 34 C4' DC A 2 -3.604 -6.317 10.399 1.00 0.00 C ATOM 35 O4' DC A 2 -4.168 -5.224 11.122 1.00 0.00 O ATOM 36 C3' DC A 2 -2.145 -5.959 10.092 1.00 0.00 C ATOM 37 O3' DC A 2 -2.002 -5.486 8.767 1.00 0.00 O ATOM 38 C2' DC A 2 -1.838 -4.835 11.052 1.00 0.00 C ATOM 39 C1' DC A 2 -3.198 -4.197 11.290 1.00 0.00 C ATOM 40 N1 DC A 2 -3.256 -3.571 12.643 1.00 0.00 N ATOM 41 C2 DC A 2 -2.817 -2.253 12.797 1.00 0.00 C ATOM 42 O2 DC A 2 -2.280 -1.625 11.885 1.00 0.00 O ATOM 43 N3 DC A 2 -2.970 -1.600 13.970 1.00 0.00 N ATOM 44 C4 DC A 2 -3.476 -2.257 15.003 1.00 0.00 C ATOM 45 N4 DC A 2 -3.604 -1.561 16.101 1.00 0.00 N ATOM 46 C5 DC A 2 -3.849 -3.634 14.938 1.00 0.00 C ATOM 47 C6 DC A 2 -3.717 -4.263 13.739 1.00 0.00 C ATOM 0 H5' DC A 2 -4.759 -7.857 11.395 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.273 -8.441 10.673 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.141 -6.493 9.467 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.486 -6.821 10.195 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.400 -5.206 11.979 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.129 -4.125 10.626 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.392 -3.390 10.583 1.00 0.00 H new ATOM 0 H41 DC A 2 -3.986 -1.997 16.940 1.00 0.00 H new ATOM 0 H42 DC A 2 -3.322 -0.581 16.119 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.221 -4.156 15.807 1.00 0.00 H new ATOM 0 H6 DC A 2 -3.975 -5.308 13.647 1.00 0.00 H new ATOM 59 P DT A 3 -1.357 -6.379 7.595 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.322 -6.440 6.476 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.818 -7.631 8.187 1.00 0.00 O ATOM 62 O5' DT A 3 -0.120 -5.465 7.115 1.00 0.00 O ATOM 63 C5' DT A 3 -0.300 -4.087 6.791 1.00 0.00 C ATOM 64 C4' DT A 3 0.945 -3.405 6.216 1.00 0.00 C ATOM 65 O4' DT A 3 1.906 -3.217 7.244 1.00 0.00 O ATOM 66 C3' DT A 3 1.590 -4.171 5.061 1.00 0.00 C ATOM 67 O3' DT A 3 1.463 -3.524 3.796 1.00 0.00 O ATOM 68 C2' DT A 3 3.056 -4.289 5.466 1.00 0.00 C ATOM 69 C1' DT A 3 3.185 -3.693 6.868 1.00 0.00 C ATOM 70 N1 DT A 3 3.698 -4.642 7.898 1.00 0.00 N ATOM 71 C2 DT A 3 5.080 -4.677 8.116 1.00 0.00 C ATOM 72 O2 DT A 3 5.893 -4.074 7.424 1.00 0.00 O ATOM 73 N3 DT A 3 5.527 -5.456 9.163 1.00 0.00 N ATOM 74 C4 DT A 3 4.738 -6.224 9.993 1.00 0.00 C ATOM 75 O4 DT A 3 5.274 -6.868 10.889 1.00 0.00 O ATOM 76 C5 DT A 3 3.310 -6.175 9.689 1.00 0.00 C ATOM 77 C7 DT A 3 2.326 -6.976 10.522 1.00 0.00 C ATOM 78 C6 DT A 3 2.844 -5.398 8.676 1.00 0.00 C ATOM 0 H5' DT A 3 -0.610 -3.553 7.689 1.00 0.00 H new ATOM 0 H5'' DT A 3 -1.113 -3.999 6.071 1.00 0.00 H new ATOM 0 H4' DT A 3 0.609 -2.450 5.812 1.00 0.00 H new ATOM 0 H3' DT A 3 1.097 -5.132 4.914 1.00 0.00 H new ATOM 0 H2' DT A 3 3.374 -5.331 5.460 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.694 -3.757 4.761 1.00 0.00 H new ATOM 0 H1' DT A 3 3.928 -2.897 6.823 1.00 0.00 H new ATOM 0 H3 DT A 3 6.532 -5.465 9.339 1.00 0.00 H new ATOM 0 H71 DT A 3 1.365 -6.462 10.544 1.00 0.00 H new ATOM 0 H72 DT A 3 2.199 -7.966 10.083 1.00 0.00 H new ATOM 0 H73 DT A 3 2.707 -7.076 11.538 1.00 0.00 H new ATOM 0 H6 DT A 3 1.783 -5.371 8.475 1.00 0.00 H new ATOM 91 P DG A 4 0.046 -3.397 3.026 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.830 -4.514 3.449 1.00 0.00 O ATOM 93 OP2 DG A 4 0.302 -3.179 1.583 1.00 0.00 O ATOM 94 O5' DG A 4 -0.584 -2.040 3.609 1.00 0.00 O ATOM 95 C5' DG A 4 -0.077 -0.774 3.216 1.00 0.00 C ATOM 96 C4' DG A 4 -0.338 0.288 4.295 1.00 0.00 C ATOM 97 O4' DG A 4 0.280 -0.132 5.499 1.00 0.00 O ATOM 98 C3' DG A 4 0.234 1.670 3.944 1.00 0.00 C ATOM 99 O3' DG A 4 -0.692 2.660 4.372 1.00 0.00 O ATOM 100 C2' DG A 4 1.528 1.743 4.774 1.00 0.00 C ATOM 101 C1' DG A 4 1.150 0.870 5.973 1.00 0.00 C ATOM 102 N9 DG A 4 2.282 0.248 6.702 1.00 0.00 N ATOM 103 C8 DG A 4 3.596 0.101 6.343 1.00 0.00 C ATOM 104 N7 DG A 4 4.359 -0.410 7.271 1.00 0.00 N ATOM 105 C5 DG A 4 3.468 -0.705 8.309 1.00 0.00 C ATOM 106 C6 DG A 4 3.646 -1.374 9.574 1.00 0.00 C ATOM 107 O6 DG A 4 4.665 -1.750 10.152 1.00 0.00 O ATOM 108 N1 DG A 4 2.451 -1.652 10.202 1.00 0.00 N ATOM 109 C2 DG A 4 1.235 -1.285 9.721 1.00 0.00 C ATOM 110 N2 DG A 4 0.187 -1.766 10.333 1.00 0.00 N ATOM 111 N3 DG A 4 1.031 -0.558 8.628 1.00 0.00 N ATOM 112 C4 DG A 4 2.189 -0.333 7.942 1.00 0.00 C ATOM 0 H5' DG A 4 -0.543 -0.467 2.280 1.00 0.00 H new ATOM 0 H5'' DG A 4 0.994 -0.850 3.029 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.420 0.385 4.385 1.00 0.00 H new ATOM 0 H3' DG A 4 0.416 1.825 2.881 1.00 0.00 H new ATOM 0 H2' DG A 4 2.389 1.351 4.232 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.774 2.764 5.067 1.00 0.00 H new ATOM 0 H1' DG A 4 0.689 1.527 6.710 1.00 0.00 H new ATOM 0 H8 DG A 4 3.970 0.385 5.371 1.00 0.00 H new ATOM 0 H1 DG A 4 2.482 -2.165 11.083 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.749 -1.521 10.011 1.00 0.00 H new ATOM 0 H22 DG A 4 0.304 -2.387 11.134 1.00 0.00 H new ATOM 124 P DC A 5 -0.702 4.144 3.741 1.00 0.00 P ATOM 125 OP1 DC A 5 -1.905 4.844 4.256 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.494 4.018 2.285 1.00 0.00 O ATOM 127 O5' DC A 5 0.607 4.840 4.390 1.00 0.00 O ATOM 128 C5' DC A 5 0.570 5.653 5.559 1.00 0.00 C ATOM 129 C4' DC A 5 -0.038 4.956 6.787 1.00 0.00 C ATOM 130 O4' DC A 5 0.754 3.831 7.127 1.00 0.00 O ATOM 131 C3' DC A 5 -0.122 5.846 8.046 1.00 0.00 C ATOM 132 O3' DC A 5 -1.463 5.944 8.498 1.00 0.00 O ATOM 133 C2' DC A 5 0.719 5.090 9.059 1.00 0.00 C ATOM 134 C1' DC A 5 0.704 3.672 8.520 1.00 0.00 C ATOM 135 N1 DC A 5 1.885 2.945 9.037 1.00 0.00 N ATOM 136 C2 DC A 5 1.743 2.261 10.242 1.00 0.00 C ATOM 137 O2 DC A 5 0.642 2.074 10.757 1.00 0.00 O ATOM 138 N3 DC A 5 2.838 1.812 10.894 1.00 0.00 N ATOM 139 C4 DC A 5 4.034 2.008 10.378 1.00 0.00 C ATOM 140 N4 DC A 5 5.030 1.586 11.116 1.00 0.00 N ATOM 141 C5 DC A 5 4.235 2.672 9.132 1.00 0.00 C ATOM 142 C6 DC A 5 3.133 3.136 8.493 1.00 0.00 C ATOM 0 H5' DC A 5 -0.004 6.554 5.344 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.584 5.971 5.800 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.054 4.689 6.497 1.00 0.00 H new ATOM 0 H3' DC A 5 0.220 6.866 7.873 1.00 0.00 H new ATOM 0 H2' DC A 5 1.732 5.488 9.121 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.293 5.146 10.061 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.171 3.095 8.819 1.00 0.00 H new ATOM 0 H41 DC A 5 5.990 1.699 10.790 1.00 0.00 H new ATOM 0 H42 DC A 5 4.846 1.144 12.017 1.00 0.00 H new ATOM 0 H5 DC A 5 5.223 2.800 8.715 1.00 0.00 H new ATOM 0 H6 DC A 5 3.236 3.658 7.553 1.00 0.00 H new ATOM 154 P DC A 6 -2.494 6.981 7.822 1.00 0.00 P ATOM 155 OP1 DC A 6 -3.717 6.230 7.473 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.827 7.612 6.666 1.00 0.00 O ATOM 157 O5' DC A 6 -2.784 8.102 8.945 1.00 0.00 O ATOM 158 C5' DC A 6 -4.032 8.239 9.612 1.00 0.00 C ATOM 159 C4' DC A 6 -4.262 7.283 10.795 1.00 0.00 C ATOM 160 O4' DC A 6 -4.529 5.952 10.366 1.00 0.00 O ATOM 161 C3' DC A 6 -3.116 7.232 11.818 1.00 0.00 C ATOM 162 O3' DC A 6 -3.456 7.717 13.127 1.00 0.00 O ATOM 163 C2' DC A 6 -2.734 5.758 11.788 1.00 0.00 C ATOM 164 C1' DC A 6 -4.015 5.077 11.347 1.00 0.00 C ATOM 165 N1 DC A 6 -3.694 3.712 10.872 1.00 0.00 N ATOM 166 C2 DC A 6 -3.536 2.686 11.819 1.00 0.00 C ATOM 167 O2 DC A 6 -3.756 2.851 13.029 1.00 0.00 O ATOM 168 N3 DC A 6 -3.108 1.459 11.425 1.00 0.00 N ATOM 169 C4 DC A 6 -2.846 1.267 10.135 1.00 0.00 C ATOM 170 N4 DC A 6 -2.502 0.058 9.786 1.00 0.00 N ATOM 171 C5 DC A 6 -2.962 2.279 9.140 1.00 0.00 C ATOM 172 C6 DC A 6 -3.391 3.495 9.551 1.00 0.00 C ATOM 0 H5' DC A 6 -4.830 8.088 8.885 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.120 9.264 9.974 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.133 7.710 11.293 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.295 7.902 11.564 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.917 5.568 11.092 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.408 5.407 12.767 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.763 4.919 12.124 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.289 -0.150 8.810 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.446 -0.679 10.489 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.719 2.085 8.106 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.495 4.298 8.836 1.00 0.00 H new ATOM 184 P DT A 7 -4.542 7.076 14.147 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.768 6.696 13.418 1.00 0.00 O ATOM 186 OP2 DT A 7 -4.784 8.036 15.241 1.00 0.00 O ATOM 187 O5' DT A 7 -3.900 5.739 14.768 1.00 0.00 O ATOM 188 C5' DT A 7 -2.833 5.813 15.704 1.00 0.00 C ATOM 189 C4' DT A 7 -1.840 4.692 15.412 1.00 0.00 C ATOM 190 O4' DT A 7 -0.869 5.125 14.493 1.00 0.00 O ATOM 191 C3' DT A 7 -1.089 4.202 16.657 1.00 0.00 C ATOM 192 O3' DT A 7 -1.110 2.780 16.692 1.00 0.00 O ATOM 193 C2' DT A 7 0.340 4.660 16.374 1.00 0.00 C ATOM 194 C1' DT A 7 0.341 4.514 14.857 1.00 0.00 C ATOM 195 N1 DT A 7 1.478 5.107 14.110 1.00 0.00 N ATOM 196 C2 DT A 7 2.589 4.280 13.944 1.00 0.00 C ATOM 197 O2 DT A 7 2.814 3.321 14.668 1.00 0.00 O ATOM 198 N3 DT A 7 3.426 4.566 12.886 1.00 0.00 N ATOM 199 C4 DT A 7 3.273 5.614 12.000 1.00 0.00 C ATOM 200 O4 DT A 7 4.051 5.706 11.057 1.00 0.00 O ATOM 201 C5 DT A 7 2.153 6.510 12.301 1.00 0.00 C ATOM 202 C7 DT A 7 1.859 7.717 11.428 1.00 0.00 C ATOM 203 C6 DT A 7 1.315 6.240 13.337 1.00 0.00 C ATOM 0 H5' DT A 7 -3.216 5.722 16.720 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.338 6.782 15.636 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.440 3.872 15.017 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.505 4.569 17.595 1.00 0.00 H new ATOM 0 H2' DT A 7 0.526 5.684 16.699 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.087 4.031 16.858 1.00 0.00 H new ATOM 0 H1' DT A 7 0.450 3.462 14.594 1.00 0.00 H new ATOM 0 H3 DT A 7 4.227 3.950 12.746 1.00 0.00 H new ATOM 0 H71 DT A 7 0.790 7.928 11.447 1.00 0.00 H new ATOM 0 H72 DT A 7 2.406 8.581 11.805 1.00 0.00 H new ATOM 0 H73 DT A 7 2.170 7.510 10.404 1.00 0.00 H new ATOM 0 H6 DT A 7 0.508 6.923 13.559 1.00 0.00 H new ATOM 216 P DG A 8 -2.461 1.908 16.869 1.00 0.00 P ATOM 217 OP1 DG A 8 -2.445 0.881 15.810 1.00 0.00 O ATOM 218 OP2 DG A 8 -3.614 2.842 16.858 1.00 0.00 O ATOM 219 O5' DG A 8 -2.325 1.212 18.322 1.00 0.00 O ATOM 220 C5' DG A 8 -1.134 0.557 18.768 1.00 0.00 C ATOM 221 C4' DG A 8 -1.136 -0.975 18.605 1.00 0.00 C ATOM 222 O4' DG A 8 -0.892 -1.370 17.264 1.00 0.00 O ATOM 223 C3' DG A 8 -0.047 -1.652 19.460 1.00 0.00 C ATOM 224 O3' DG A 8 -0.565 -2.228 20.647 1.00 0.00 O ATOM 225 C2' DG A 8 0.472 -2.771 18.553 1.00 0.00 C ATOM 226 C1' DG A 8 0.269 -2.180 17.165 1.00 0.00 C ATOM 227 N9 DG A 8 1.418 -1.380 16.670 1.00 0.00 N ATOM 228 C8 DG A 8 2.680 -1.211 17.197 1.00 0.00 C ATOM 229 N7 DG A 8 3.505 -0.565 16.423 1.00 0.00 N ATOM 230 C5 DG A 8 2.734 -0.263 15.297 1.00 0.00 C ATOM 231 C6 DG A 8 3.066 0.391 14.062 1.00 0.00 C ATOM 232 O6 DG A 8 4.154 0.790 13.643 1.00 0.00 O ATOM 233 N1 DG A 8 1.970 0.550 13.236 1.00 0.00 N ATOM 234 C2 DG A 8 0.750 -0.008 13.454 1.00 0.00 C ATOM 235 N2 DG A 8 -0.169 0.165 12.527 1.00 0.00 N ATOM 236 N3 DG A 8 0.439 -0.721 14.527 1.00 0.00 N ATOM 237 C4 DG A 8 1.459 -0.771 15.439 1.00 0.00 C ATOM 0 H5' DG A 8 -0.978 0.796 19.820 1.00 0.00 H new ATOM 0 H5'' DG A 8 -0.285 0.965 18.219 1.00 0.00 H new ATOM 0 H4' DG A 8 -2.130 -1.288 18.926 1.00 0.00 H new ATOM 0 H3' DG A 8 0.708 -0.933 19.779 1.00 0.00 H new ATOM 0 H2' DG A 8 1.519 -3.001 18.748 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.088 -3.697 18.687 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.163 -2.646 21.153 1.00 0.00 H new ATOM 0 H1' DG A 8 0.169 -2.987 16.439 1.00 0.00 H new ATOM 0 H8 DG A 8 2.962 -1.583 18.171 1.00 0.00 H new ATOM 0 H1 DG A 8 2.085 1.127 12.403 1.00 0.00 H new ATOM 0 H22 DG A 8 0.049 0.700 11.687 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 0.123 -2.314 -0.357 1.00 0.00 NA HETATM 252 NA NA A 102 -4.665 3.542 15.047 1.00 0.00 NA HETATM 253 NA NA A 103 -0.445 -8.985 9.857 1.00 0.00 NA HETATM 254 NA NA A 104 -2.277 -5.756 4.439 1.00 0.00 NA HETATM 255 NA NA A 105 -6.927 8.281 14.604 1.00 0.00 NA HETATM 256 NA NA A 106 -3.116 6.319 5.266 1.00 0.00 NA HETATM 257 NA NA A 107 -2.326 0.648 13.626 1.00 0.00 NA