USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, 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 Single : A 1 DC O5' : rot 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl 150:sc=-0.00202 (180deg=-0.00202) 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 1.600 -7.719 16.754 1.00 0.00 O ATOM 2 C5' DC A 1 0.238 -7.516 17.113 1.00 0.00 C ATOM 3 C4' DC A 1 -0.559 -6.763 16.033 1.00 0.00 C ATOM 4 O4' DC A 1 0.002 -5.466 15.858 1.00 0.00 O ATOM 5 C3' DC A 1 -0.546 -7.482 14.675 1.00 0.00 C ATOM 6 O3' DC A 1 -1.816 -7.431 14.052 1.00 0.00 O ATOM 7 C2' DC A 1 0.443 -6.657 13.875 1.00 0.00 C ATOM 8 C1' DC A 1 0.265 -5.263 14.483 1.00 0.00 C ATOM 9 N1 DC A 1 1.488 -4.444 14.285 1.00 0.00 N ATOM 10 C2 DC A 1 1.448 -3.320 13.450 1.00 0.00 C ATOM 11 O2 DC A 1 0.381 -2.790 13.127 1.00 0.00 O ATOM 12 N3 DC A 1 2.606 -2.766 13.012 1.00 0.00 N ATOM 13 C4 DC A 1 3.758 -3.207 13.500 1.00 0.00 C ATOM 14 N4 DC A 1 4.849 -2.692 12.988 1.00 0.00 N ATOM 15 C5 DC A 1 3.825 -4.208 14.518 1.00 0.00 C ATOM 16 C6 DC A 1 2.670 -4.819 14.872 1.00 0.00 C ATOM 0 H5' DC A 1 0.193 -6.956 18.047 1.00 0.00 H new ATOM 0 H5'' DC A 1 -0.232 -8.482 17.297 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.593 -6.711 16.375 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.291 -8.538 14.760 1.00 0.00 H new ATOM 0 H2' DC A 1 1.464 -7.023 13.987 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.215 -6.669 12.809 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.060 -8.199 17.474 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.550 -4.720 14.005 1.00 0.00 H new ATOM 0 H41 DC A 1 5.763 -2.994 13.326 1.00 0.00 H new ATOM 0 H42 DC A 1 4.784 -1.989 12.252 1.00 0.00 H new ATOM 0 H5 DC A 1 4.762 -4.467 14.987 1.00 0.00 H new ATOM 0 H6 DC A 1 2.679 -5.601 15.616 1.00 0.00 H new ATOM 29 P DC A 2 -2.284 -8.564 13.005 1.00 0.00 P ATOM 30 OP1 DC A 2 -2.697 -9.753 13.769 1.00 0.00 O ATOM 31 OP2 DC A 2 -1.241 -8.694 11.955 1.00 0.00 O ATOM 32 O5' DC A 2 -3.595 -7.863 12.372 1.00 0.00 O ATOM 33 C5' DC A 2 -3.966 -7.947 11.001 1.00 0.00 C ATOM 34 C4' DC A 2 -3.765 -6.614 10.249 1.00 0.00 C ATOM 35 O4' DC A 2 -4.363 -5.524 10.946 1.00 0.00 O ATOM 36 C3' DC A 2 -2.287 -6.282 10.039 1.00 0.00 C ATOM 37 O3' DC A 2 -2.057 -5.948 8.680 1.00 0.00 O ATOM 38 C2' DC A 2 -2.011 -5.128 10.984 1.00 0.00 C ATOM 39 C1' DC A 2 -3.392 -4.540 11.285 1.00 0.00 C ATOM 40 N1 DC A 2 -3.473 -4.138 12.723 1.00 0.00 N ATOM 41 C2 DC A 2 -2.847 -2.951 13.120 1.00 0.00 C ATOM 42 O2 DC A 2 -2.448 -2.108 12.312 1.00 0.00 O ATOM 43 N3 DC A 2 -2.623 -2.706 14.438 1.00 0.00 N ATOM 44 C4 DC A 2 -3.089 -3.547 15.345 1.00 0.00 C ATOM 45 N4 DC A 2 -2.784 -3.268 16.586 1.00 0.00 N ATOM 46 C5 DC A 2 -3.822 -4.718 15.003 1.00 0.00 C ATOM 47 C6 DC A 2 -3.982 -4.985 13.682 1.00 0.00 C ATOM 0 H5' DC A 2 -5.012 -8.246 10.929 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.377 -8.726 10.516 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.246 -6.751 9.280 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.620 -7.117 10.251 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.518 -5.470 11.894 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.356 -4.387 10.525 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.577 -3.641 10.698 1.00 0.00 H new ATOM 0 H41 DC A 2 -3.110 -3.873 17.340 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.221 -2.445 16.800 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.233 -5.367 15.762 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.516 -5.874 13.379 1.00 0.00 H new ATOM 59 P DT A 3 -0.741 -6.436 7.885 1.00 0.00 P ATOM 60 OP1 DT A 3 -1.118 -6.572 6.461 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.152 -7.595 8.602 1.00 0.00 O ATOM 62 O5' DT A 3 0.279 -5.198 8.000 1.00 0.00 O ATOM 63 C5' DT A 3 -0.066 -3.907 7.516 1.00 0.00 C ATOM 64 C4' DT A 3 1.092 -3.160 6.855 1.00 0.00 C ATOM 65 O4' DT A 3 2.053 -2.807 7.840 1.00 0.00 O ATOM 66 C3' DT A 3 1.781 -3.988 5.768 1.00 0.00 C ATOM 67 O3' DT A 3 1.889 -3.326 4.512 1.00 0.00 O ATOM 68 C2' DT A 3 3.149 -4.286 6.359 1.00 0.00 C ATOM 69 C1' DT A 3 3.339 -3.303 7.508 1.00 0.00 C ATOM 70 N1 DT A 3 3.979 -3.953 8.686 1.00 0.00 N ATOM 71 C2 DT A 3 5.359 -3.796 8.850 1.00 0.00 C ATOM 72 O2 DT A 3 6.072 -3.196 8.051 1.00 0.00 O ATOM 73 N3 DT A 3 5.928 -4.402 9.951 1.00 0.00 N ATOM 74 C4 DT A 3 5.270 -5.211 10.853 1.00 0.00 C ATOM 75 O4 DT A 3 5.903 -5.687 11.791 1.00 0.00 O ATOM 76 C5 DT A 3 3.850 -5.414 10.566 1.00 0.00 C ATOM 77 C7 DT A 3 3.024 -6.355 11.423 1.00 0.00 C ATOM 78 C6 DT A 3 3.256 -4.773 9.525 1.00 0.00 C ATOM 0 H5' DT A 3 -0.444 -3.309 8.345 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.879 -4.005 6.797 1.00 0.00 H new ATOM 0 H4' DT A 3 0.673 -2.272 6.383 1.00 0.00 H new ATOM 0 H3' DT A 3 1.202 -4.880 5.529 1.00 0.00 H new ATOM 0 H2' DT A 3 3.204 -5.315 6.714 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.931 -4.165 5.610 1.00 0.00 H new ATOM 0 H1' DT A 3 4.005 -2.494 7.208 1.00 0.00 H new ATOM 0 H3 DT A 3 6.922 -4.237 10.112 1.00 0.00 H new ATOM 0 H71 DT A 3 1.990 -6.012 11.446 1.00 0.00 H new ATOM 0 H72 DT A 3 3.064 -7.360 11.002 1.00 0.00 H new ATOM 0 H73 DT A 3 3.424 -6.370 12.437 1.00 0.00 H new ATOM 0 H6 DT A 3 2.199 -4.909 9.352 1.00 0.00 H new ATOM 91 P DG A 4 0.634 -3.259 3.489 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.169 -4.487 3.661 1.00 0.00 O ATOM 93 OP2 DG A 4 1.282 -2.972 2.190 1.00 0.00 O ATOM 94 O5' DG A 4 -0.230 -1.998 3.963 1.00 0.00 O ATOM 95 C5' DG A 4 0.078 -0.686 3.523 1.00 0.00 C ATOM 96 C4' DG A 4 -0.258 0.352 4.607 1.00 0.00 C ATOM 97 O4' DG A 4 0.388 -0.005 5.818 1.00 0.00 O ATOM 98 C3' DG A 4 0.217 1.765 4.241 1.00 0.00 C ATOM 99 O3' DG A 4 -0.783 2.693 4.633 1.00 0.00 O ATOM 100 C2' DG A 4 1.479 1.947 5.103 1.00 0.00 C ATOM 101 C1' DG A 4 1.104 1.099 6.320 1.00 0.00 C ATOM 102 N9 DG A 4 2.243 0.607 7.129 1.00 0.00 N ATOM 103 C8 DG A 4 3.553 0.431 6.766 1.00 0.00 C ATOM 104 N7 DG A 4 4.321 -0.028 7.711 1.00 0.00 N ATOM 105 C5 DG A 4 3.440 -0.243 8.775 1.00 0.00 C ATOM 106 C6 DG A 4 3.638 -0.861 10.057 1.00 0.00 C ATOM 107 O6 DG A 4 4.664 -1.279 10.590 1.00 0.00 O ATOM 108 N1 DG A 4 2.461 -1.052 10.749 1.00 0.00 N ATOM 109 C2 DG A 4 1.243 -0.639 10.313 1.00 0.00 C ATOM 110 N2 DG A 4 0.215 -0.979 11.049 1.00 0.00 N ATOM 111 N3 DG A 4 1.022 0.003 9.165 1.00 0.00 N ATOM 112 C4 DG A 4 2.162 0.139 8.419 1.00 0.00 C ATOM 0 H5' DG A 4 -0.481 -0.463 2.615 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.136 -0.623 3.269 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.344 0.359 4.706 1.00 0.00 H new ATOM 0 H3' DG A 4 0.409 1.912 3.178 1.00 0.00 H new ATOM 0 H2' DG A 4 2.378 1.584 4.605 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.658 2.990 5.363 1.00 0.00 H new ATOM 0 H1' DG A 4 0.535 1.731 7.002 1.00 0.00 H new ATOM 0 H8 DG A 4 3.919 0.655 5.775 1.00 0.00 H new ATOM 0 H1 DG A 4 2.508 -1.535 11.646 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.726 -0.698 10.772 1.00 0.00 H new ATOM 0 H22 DG A 4 0.355 -1.525 11.899 1.00 0.00 H new ATOM 124 P DC A 5 -0.910 4.130 3.923 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.123 4.799 4.454 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.761 3.935 2.468 1.00 0.00 O ATOM 127 O5' DC A 5 0.388 4.925 4.468 1.00 0.00 O ATOM 128 C5' DC A 5 0.367 5.801 5.589 1.00 0.00 C ATOM 129 C4' DC A 5 -0.155 5.166 6.889 1.00 0.00 C ATOM 130 O4' DC A 5 0.691 4.104 7.303 1.00 0.00 O ATOM 131 C3' DC A 5 -0.205 6.169 8.051 1.00 0.00 C ATOM 132 O3' DC A 5 -1.536 6.389 8.476 1.00 0.00 O ATOM 133 C2' DC A 5 0.585 5.481 9.147 1.00 0.00 C ATOM 134 C1' DC A 5 0.667 4.034 8.707 1.00 0.00 C ATOM 135 N1 DC A 5 1.901 3.440 9.269 1.00 0.00 N ATOM 136 C2 DC A 5 1.834 2.838 10.527 1.00 0.00 C ATOM 137 O2 DC A 5 0.767 2.721 11.129 1.00 0.00 O ATOM 138 N3 DC A 5 2.970 2.414 11.133 1.00 0.00 N ATOM 139 C4 DC A 5 4.140 2.637 10.563 1.00 0.00 C ATOM 140 N4 DC A 5 5.197 2.248 11.234 1.00 0.00 N ATOM 141 C5 DC A 5 4.262 3.344 9.329 1.00 0.00 C ATOM 142 C6 DC A 5 3.120 3.714 8.704 1.00 0.00 C ATOM 0 H5' DC A 5 -0.253 6.664 5.347 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.377 6.173 5.762 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.161 4.812 6.663 1.00 0.00 H new ATOM 0 H3' DC A 5 0.193 7.146 7.777 1.00 0.00 H new ATOM 0 H2' DC A 5 1.577 5.919 9.256 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.088 5.574 10.113 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.158 3.408 9.047 1.00 0.00 H new ATOM 0 H41 DC A 5 6.129 2.393 10.846 1.00 0.00 H new ATOM 0 H42 DC A 5 5.087 1.801 12.144 1.00 0.00 H new ATOM 0 H5 DC A 5 5.230 3.575 8.910 1.00 0.00 H new ATOM 0 H6 DC A 5 3.169 4.228 7.755 1.00 0.00 H new ATOM 154 P DC A 6 -2.306 7.719 8.029 1.00 0.00 P ATOM 155 OP1 DC A 6 -2.159 7.831 6.558 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.870 8.819 8.907 1.00 0.00 O ATOM 157 O5' DC A 6 -3.855 7.381 8.294 1.00 0.00 O ATOM 158 C5' DC A 6 -4.588 7.881 9.408 1.00 0.00 C ATOM 159 C4' DC A 6 -4.536 7.022 10.682 1.00 0.00 C ATOM 160 O4' DC A 6 -4.744 5.649 10.344 1.00 0.00 O ATOM 161 C3' DC A 6 -3.256 7.101 11.540 1.00 0.00 C ATOM 162 O3' DC A 6 -3.416 7.633 12.870 1.00 0.00 O ATOM 163 C2' DC A 6 -2.788 5.657 11.553 1.00 0.00 C ATOM 164 C1' DC A 6 -4.071 4.884 11.315 1.00 0.00 C ATOM 165 N1 DC A 6 -3.736 3.491 10.922 1.00 0.00 N ATOM 166 C2 DC A 6 -3.695 2.520 11.931 1.00 0.00 C ATOM 167 O2 DC A 6 -4.057 2.793 13.078 1.00 0.00 O ATOM 168 N3 DC A 6 -3.248 1.270 11.654 1.00 0.00 N ATOM 169 C4 DC A 6 -2.839 0.994 10.430 1.00 0.00 C ATOM 170 N4 DC A 6 -2.469 -0.248 10.229 1.00 0.00 N ATOM 171 C5 DC A 6 -2.827 1.951 9.369 1.00 0.00 C ATOM 172 C6 DC A 6 -3.281 3.199 9.658 1.00 0.00 C ATOM 0 H5' DC A 6 -5.631 7.995 9.111 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.214 8.876 9.648 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.326 7.448 11.300 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.546 7.812 11.119 1.00 0.00 H new ATOM 0 H2' DC A 6 -2.050 5.464 10.775 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.326 5.390 12.504 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.717 4.758 12.184 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.140 -0.540 9.309 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.510 -0.922 10.993 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.473 1.694 8.382 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.284 3.962 8.894 1.00 0.00 H new ATOM 184 P DT A 7 -4.368 7.054 14.058 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.701 6.736 13.510 1.00 0.00 O ATOM 186 OP2 DT A 7 -4.412 8.062 15.136 1.00 0.00 O ATOM 187 O5' DT A 7 -3.756 5.683 14.662 1.00 0.00 O ATOM 188 C5' DT A 7 -2.654 5.686 15.565 1.00 0.00 C ATOM 189 C4' DT A 7 -1.595 4.699 15.080 1.00 0.00 C ATOM 190 O4' DT A 7 -0.724 5.339 14.178 1.00 0.00 O ATOM 191 C3' DT A 7 -0.716 4.146 16.212 1.00 0.00 C ATOM 192 O3' DT A 7 -0.590 2.738 16.068 1.00 0.00 O ATOM 193 C2' DT A 7 0.639 4.786 15.922 1.00 0.00 C ATOM 194 C1' DT A 7 0.566 4.830 14.403 1.00 0.00 C ATOM 195 N1 DT A 7 1.589 5.639 13.695 1.00 0.00 N ATOM 196 C2 DT A 7 2.771 4.971 13.366 1.00 0.00 C ATOM 197 O2 DT A 7 3.147 3.949 13.928 1.00 0.00 O ATOM 198 N3 DT A 7 3.509 5.485 12.327 1.00 0.00 N ATOM 199 C4 DT A 7 3.161 6.575 11.560 1.00 0.00 C ATOM 200 O4 DT A 7 3.847 6.843 10.581 1.00 0.00 O ATOM 201 C5 DT A 7 1.967 7.287 12.015 1.00 0.00 C ATOM 202 C7 DT A 7 1.477 8.502 11.250 1.00 0.00 C ATOM 203 C6 DT A 7 1.247 6.827 13.073 1.00 0.00 C ATOM 0 H5' DT A 7 -2.989 5.413 16.566 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.229 6.687 15.633 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.146 3.878 14.621 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.108 4.351 17.208 1.00 0.00 H new ATOM 0 H2' DT A 7 0.740 5.776 16.367 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.474 4.186 16.286 1.00 0.00 H new ATOM 0 H1' DT A 7 0.770 3.840 13.996 1.00 0.00 H new ATOM 0 H3 DT A 7 4.389 5.020 12.105 1.00 0.00 H new ATOM 0 H71 DT A 7 0.394 8.582 11.348 1.00 0.00 H new ATOM 0 H72 DT A 7 1.945 9.400 11.654 1.00 0.00 H new ATOM 0 H73 DT A 7 1.739 8.399 10.197 1.00 0.00 H new ATOM 0 H6 DT A 7 0.400 7.394 13.431 1.00 0.00 H new ATOM 216 P DG A 8 -1.806 1.709 16.325 1.00 0.00 P ATOM 217 OP1 DG A 8 -1.704 0.671 15.271 1.00 0.00 O ATOM 218 OP2 DG A 8 -3.057 2.500 16.426 1.00 0.00 O ATOM 219 O5' DG A 8 -1.471 1.095 17.780 1.00 0.00 O ATOM 220 C5' DG A 8 -0.256 0.422 18.084 1.00 0.00 C ATOM 221 C4' DG A 8 -0.485 -1.092 18.198 1.00 0.00 C ATOM 222 O4' DG A 8 -0.299 -1.736 16.943 1.00 0.00 O ATOM 223 C3' DG A 8 0.484 -1.771 19.184 1.00 0.00 C ATOM 224 O3' DG A 8 -0.192 -2.270 20.325 1.00 0.00 O ATOM 225 C2' DG A 8 1.038 -2.949 18.383 1.00 0.00 C ATOM 226 C1' DG A 8 0.943 -2.431 16.960 1.00 0.00 C ATOM 227 N9 DG A 8 2.127 -1.619 16.531 1.00 0.00 N ATOM 228 C8 DG A 8 3.453 -1.765 16.867 1.00 0.00 C ATOM 229 N7 DG A 8 4.284 -1.084 16.126 1.00 0.00 N ATOM 230 C5 DG A 8 3.456 -0.400 15.232 1.00 0.00 C ATOM 231 C6 DG A 8 3.732 0.476 14.118 1.00 0.00 C ATOM 232 O6 DG A 8 4.804 0.831 13.629 1.00 0.00 O ATOM 233 N1 DG A 8 2.584 0.967 13.518 1.00 0.00 N ATOM 234 C2 DG A 8 1.327 0.682 13.937 1.00 0.00 C ATOM 235 N2 DG A 8 0.294 1.282 13.396 1.00 0.00 N ATOM 236 N3 DG A 8 1.046 -0.192 14.889 1.00 0.00 N ATOM 237 C4 DG A 8 2.140 -0.691 15.516 1.00 0.00 C ATOM 0 H5' DG A 8 0.152 0.804 19.020 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.482 0.625 17.308 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.510 -1.196 18.554 1.00 0.00 H new ATOM 0 H3' DG A 8 1.241 -1.077 19.549 1.00 0.00 H new ATOM 0 H2' DG A 8 2.064 -3.187 18.663 1.00 0.00 H new ATOM 0 H2'' DG A 8 0.449 -3.855 18.528 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.453 -2.695 20.928 1.00 0.00 H new ATOM 0 H1' DG A 8 0.966 -3.230 16.218 1.00 0.00 H new ATOM 0 H8 DG A 8 3.781 -2.394 17.681 1.00 0.00 H new ATOM 0 H1 DG A 8 2.691 1.581 12.711 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.649 1.062 13.717 1.00 0.00 H new ATOM 0 H22 DG A 8 0.434 1.968 12.655 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -1.558 -5.912 4.467 1.00 0.00 NA HETATM 252 NA NA A 102 -6.582 8.466 14.724 1.00 0.00 NA HETATM 253 NA NA A 103 -0.102 -9.111 10.159 1.00 0.00 NA HETATM 254 NA NA A 104 3.398 -3.058 2.686 1.00 0.00 NA HETATM 255 NA NA A 105 -4.506 3.467 15.131 1.00 0.00 NA HETATM 256 NA NA A 106 -3.168 6.543 5.156 1.00 0.00 NA HETATM 257 NA NA A 107 -1.004 -1.077 14.108 1.00 0.00 NA