USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 DG O5' : rot -29:sc= 0.0291 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.331 -0.565 10.311 1.00 0.00 O ATOM 2 C5' DG A 1 4.067 0.759 9.894 1.00 0.00 C ATOM 3 C4' DG A 1 5.033 1.119 8.755 1.00 0.00 C ATOM 4 O4' DG A 1 4.793 0.214 7.679 1.00 0.00 O ATOM 5 C3' DG A 1 4.769 2.523 8.208 1.00 0.00 C ATOM 6 O3' DG A 1 5.976 3.007 7.646 1.00 0.00 O ATOM 7 C2' DG A 1 3.664 2.256 7.190 1.00 0.00 C ATOM 8 C1' DG A 1 4.032 0.865 6.660 1.00 0.00 C ATOM 9 N9 DG A 1 2.851 0.032 6.288 1.00 0.00 N ATOM 10 C8 DG A 1 1.605 -0.057 6.874 1.00 0.00 C ATOM 11 N7 DG A 1 0.833 -0.968 6.361 1.00 0.00 N ATOM 12 C5 DG A 1 1.585 -1.495 5.310 1.00 0.00 C ATOM 13 C6 DG A 1 1.272 -2.505 4.338 1.00 0.00 C ATOM 14 O6 DG A 1 0.257 -3.189 4.216 1.00 0.00 O ATOM 15 N1 DG A 1 2.284 -2.710 3.421 1.00 0.00 N ATOM 16 C2 DG A 1 3.460 -2.024 3.420 1.00 0.00 C ATOM 17 N2 DG A 1 4.319 -2.330 2.476 1.00 0.00 N ATOM 18 N3 DG A 1 3.795 -1.095 4.316 1.00 0.00 N ATOM 19 C4 DG A 1 2.812 -0.866 5.241 1.00 0.00 C ATOM 0 H5' DG A 1 4.192 1.450 10.728 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.035 0.850 9.557 1.00 0.00 H new ATOM 0 H4' DG A 1 6.050 1.068 9.144 1.00 0.00 H new ATOM 0 H3' DG A 1 4.464 3.285 8.925 1.00 0.00 H new ATOM 0 H2' DG A 1 2.676 2.267 7.651 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.654 3.003 6.397 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.686 -1.081 9.557 1.00 0.00 H new ATOM 0 H1' DG A 1 4.600 0.987 5.738 1.00 0.00 H new ATOM 0 H8 DG A 1 1.297 0.578 7.691 1.00 0.00 H new ATOM 0 H1 DG A 1 2.142 -3.418 2.701 1.00 0.00 H new ATOM 0 H21 DG A 1 5.216 -1.848 2.427 1.00 0.00 H new ATOM 0 H22 DG A 1 4.089 -3.050 1.791 1.00 0.00 H new ATOM 32 P DC A 2 6.140 4.534 7.152 1.00 0.00 P ATOM 33 OP1 DC A 2 7.581 4.856 7.125 1.00 0.00 O ATOM 34 OP2 DC A 2 5.197 5.372 7.927 1.00 0.00 O ATOM 35 O5' DC A 2 5.611 4.425 5.639 1.00 0.00 O ATOM 36 C5' DC A 2 6.346 3.705 4.667 1.00 0.00 C ATOM 37 C4' DC A 2 5.501 3.478 3.413 1.00 0.00 C ATOM 38 O4' DC A 2 4.400 2.600 3.657 1.00 0.00 O ATOM 39 C3' DC A 2 4.958 4.755 2.752 1.00 0.00 C ATOM 40 O3' DC A 2 5.531 4.872 1.457 1.00 0.00 O ATOM 41 C2' DC A 2 3.477 4.418 2.690 1.00 0.00 C ATOM 42 C1' DC A 2 3.419 2.890 2.680 1.00 0.00 C ATOM 43 N1 DC A 2 2.140 2.231 3.067 1.00 0.00 N ATOM 44 C2 DC A 2 1.752 1.068 2.392 1.00 0.00 C ATOM 45 O2 DC A 2 2.416 0.601 1.468 1.00 0.00 O ATOM 46 N3 DC A 2 0.617 0.416 2.755 1.00 0.00 N ATOM 47 C4 DC A 2 -0.110 0.883 3.756 1.00 0.00 C ATOM 48 N4 DC A 2 -1.182 0.201 4.071 1.00 0.00 N ATOM 49 C5 DC A 2 0.232 2.062 4.477 1.00 0.00 C ATOM 50 C6 DC A 2 1.341 2.729 4.069 1.00 0.00 C ATOM 0 H5' DC A 2 6.661 2.746 5.078 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.251 4.254 4.408 1.00 0.00 H new ATOM 0 H4' DC A 2 6.209 3.026 2.718 1.00 0.00 H new ATOM 0 H3' DC A 2 5.169 5.697 3.259 1.00 0.00 H new ATOM 0 H2' DC A 2 2.943 4.828 3.547 1.00 0.00 H new ATOM 0 H2'' DC A 2 3.014 4.836 1.796 1.00 0.00 H new ATOM 0 H1' DC A 2 3.554 2.517 1.665 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.780 0.515 4.835 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.419 -0.645 3.552 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.363 2.409 5.309 1.00 0.00 H new ATOM 0 H6 DC A 2 1.600 3.666 4.539 1.00 0.00 H new ATOM 62 P DG A 3 5.111 6.030 0.409 1.00 0.00 P ATOM 63 OP1 DG A 3 6.196 6.164 -0.586 1.00 0.00 O ATOM 64 OP2 DG A 3 4.651 7.209 1.175 1.00 0.00 O ATOM 65 O5' DG A 3 3.838 5.374 -0.324 1.00 0.00 O ATOM 66 C5' DG A 3 3.966 4.174 -1.069 1.00 0.00 C ATOM 67 C4' DG A 3 2.610 3.647 -1.554 1.00 0.00 C ATOM 68 O4' DG A 3 1.763 3.390 -0.437 1.00 0.00 O ATOM 69 C3' DG A 3 1.867 4.603 -2.496 1.00 0.00 C ATOM 70 O3' DG A 3 1.287 3.810 -3.522 1.00 0.00 O ATOM 71 C2' DG A 3 0.843 5.238 -1.560 1.00 0.00 C ATOM 72 C1' DG A 3 0.529 4.060 -0.647 1.00 0.00 C ATOM 73 N9 DG A 3 -0.064 4.418 0.662 1.00 0.00 N ATOM 74 C8 DG A 3 0.178 5.491 1.481 1.00 0.00 C ATOM 75 N7 DG A 3 -0.406 5.422 2.652 1.00 0.00 N ATOM 76 C5 DG A 3 -1.230 4.292 2.530 1.00 0.00 C ATOM 77 C6 DG A 3 -2.242 3.739 3.393 1.00 0.00 C ATOM 78 O6 DG A 3 -2.602 4.093 4.512 1.00 0.00 O ATOM 79 N1 DG A 3 -2.898 2.645 2.853 1.00 0.00 N ATOM 80 C2 DG A 3 -2.593 2.099 1.640 1.00 0.00 C ATOM 81 N2 DG A 3 -3.240 1.020 1.261 1.00 0.00 N ATOM 82 N3 DG A 3 -1.650 2.568 0.828 1.00 0.00 N ATOM 83 C4 DG A 3 -1.019 3.678 1.314 1.00 0.00 C ATOM 0 H5' DG A 3 4.450 3.416 -0.453 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.614 4.349 -1.928 1.00 0.00 H new ATOM 0 H4' DG A 3 2.834 2.740 -2.115 1.00 0.00 H new ATOM 0 H3' DG A 3 2.460 5.366 -3.000 1.00 0.00 H new ATOM 0 H2' DG A 3 1.252 6.088 -1.014 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.038 5.596 -2.092 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.231 3.448 -1.134 1.00 0.00 H new ATOM 0 H8 DG A 3 0.799 6.324 1.185 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.653 2.223 3.393 1.00 0.00 H new ATOM 0 H21 DG A 3 -3.032 0.591 0.359 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.950 0.611 1.869 1.00 0.00 H new ATOM 95 P DA A 4 0.344 4.415 -4.680 1.00 0.00 P ATOM 96 OP1 DA A 4 0.609 3.672 -5.929 1.00 0.00 O ATOM 97 OP2 DA A 4 0.443 5.890 -4.653 1.00 0.00 O ATOM 98 O5' DA A 4 -1.111 3.994 -4.125 1.00 0.00 O ATOM 99 C5' DA A 4 -1.508 2.631 -4.083 1.00 0.00 C ATOM 100 C4' DA A 4 -2.977 2.467 -3.676 1.00 0.00 C ATOM 101 O4' DA A 4 -3.164 2.794 -2.311 1.00 0.00 O ATOM 102 C3' DA A 4 -3.893 3.347 -4.537 1.00 0.00 C ATOM 103 O3' DA A 4 -5.061 2.578 -4.781 1.00 0.00 O ATOM 104 C2' DA A 4 -4.223 4.469 -3.561 1.00 0.00 C ATOM 105 C1' DA A 4 -4.248 3.694 -2.241 1.00 0.00 C ATOM 106 N9 DA A 4 -4.072 4.550 -1.054 1.00 0.00 N ATOM 107 C8 DA A 4 -3.055 5.430 -0.785 1.00 0.00 C ATOM 108 N7 DA A 4 -3.148 6.027 0.373 1.00 0.00 N ATOM 109 C5 DA A 4 -4.328 5.499 0.903 1.00 0.00 C ATOM 110 C6 DA A 4 -5.036 5.675 2.115 1.00 0.00 C ATOM 111 N6 DA A 4 -4.632 6.434 3.117 1.00 0.00 N ATOM 112 N1 DA A 4 -6.193 5.043 2.330 1.00 0.00 N ATOM 113 C2 DA A 4 -6.636 4.220 1.388 1.00 0.00 C ATOM 114 N3 DA A 4 -6.058 3.912 0.232 1.00 0.00 N ATOM 115 C4 DA A 4 -4.899 4.599 0.042 1.00 0.00 C ATOM 0 H5' DA A 4 -0.875 2.092 -3.378 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.352 2.179 -5.062 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.240 1.421 -3.834 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.485 3.696 -5.486 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.469 5.257 -3.565 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.180 4.942 -3.782 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.219 3.212 -2.127 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.244 5.614 -1.474 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.200 6.510 3.961 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.752 6.945 3.047 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.584 3.741 1.585 1.00 0.00 H new ATOM 127 P DA A 5 -5.938 2.715 -6.124 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.483 3.880 -6.912 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.367 2.505 -5.807 1.00 0.00 O ATOM 130 O5' DA A 5 -5.297 1.354 -6.714 1.00 0.00 O ATOM 131 C5' DA A 5 -5.809 0.095 -6.303 1.00 0.00 C ATOM 132 C4' DA A 5 -4.736 -1.003 -6.303 1.00 0.00 C ATOM 133 O4' DA A 5 -3.803 -0.644 -5.291 1.00 0.00 O ATOM 134 C3' DA A 5 -5.287 -2.380 -5.879 1.00 0.00 C ATOM 135 O3' DA A 5 -4.714 -3.362 -6.731 1.00 0.00 O ATOM 136 C2' DA A 5 -4.817 -2.498 -4.422 1.00 0.00 C ATOM 137 C1' DA A 5 -3.478 -1.781 -4.526 1.00 0.00 C ATOM 138 N9 DA A 5 -2.861 -1.301 -3.269 1.00 0.00 N ATOM 139 C8 DA A 5 -3.446 -0.953 -2.073 1.00 0.00 C ATOM 140 N7 DA A 5 -2.644 -0.336 -1.244 1.00 0.00 N ATOM 141 C5 DA A 5 -1.429 -0.305 -1.941 1.00 0.00 C ATOM 142 C6 DA A 5 -0.141 0.220 -1.680 1.00 0.00 C ATOM 143 N6 DA A 5 0.182 0.922 -0.612 1.00 0.00 N ATOM 144 N1 DA A 5 0.862 0.040 -2.543 1.00 0.00 N ATOM 145 C2 DA A 5 0.606 -0.615 -3.668 1.00 0.00 C ATOM 146 N3 DA A 5 -0.552 -1.131 -4.068 1.00 0.00 N ATOM 147 C4 DA A 5 -1.540 -0.942 -3.147 1.00 0.00 C ATOM 0 H5' DA A 5 -6.623 -0.197 -6.966 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.231 0.187 -5.302 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.327 -1.080 -7.311 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.367 -2.506 -5.954 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.498 -2.013 -3.722 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.713 -3.534 -4.099 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.743 -2.481 -4.923 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.478 -1.170 -1.839 1.00 0.00 H new ATOM 0 H61 DA A 5 1.135 1.266 -0.497 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.521 1.121 0.099 1.00 0.00 H new ATOM 0 H2 DA A 5 1.440 -0.745 -4.341 1.00 0.00 H new ATOM 159 P DG A 6 -5.031 -4.942 -6.589 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.844 -5.575 -7.911 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.310 -5.098 -5.860 1.00 0.00 O ATOM 162 O5' DG A 6 -3.825 -5.410 -5.628 1.00 0.00 O ATOM 163 C5' DG A 6 -2.481 -5.346 -6.077 1.00 0.00 C ATOM 164 C4' DG A 6 -1.479 -5.447 -4.924 1.00 0.00 C ATOM 165 O4' DG A 6 -1.751 -4.490 -3.916 1.00 0.00 O ATOM 166 C3' DG A 6 -1.414 -6.809 -4.231 1.00 0.00 C ATOM 167 O3' DG A 6 -0.482 -7.637 -4.921 1.00 0.00 O ATOM 168 C2' DG A 6 -0.972 -6.432 -2.814 1.00 0.00 C ATOM 169 C1' DG A 6 -1.064 -4.913 -2.763 1.00 0.00 C ATOM 170 N9 DG A 6 -1.665 -4.370 -1.524 1.00 0.00 N ATOM 171 C8 DG A 6 -2.839 -4.639 -0.843 1.00 0.00 C ATOM 172 N7 DG A 6 -3.040 -3.887 0.203 1.00 0.00 N ATOM 173 C5 DG A 6 -1.861 -3.157 0.322 1.00 0.00 C ATOM 174 C6 DG A 6 -1.428 -2.216 1.319 1.00 0.00 C ATOM 175 O6 DG A 6 -2.032 -1.769 2.290 1.00 0.00 O ATOM 176 N1 DG A 6 -0.129 -1.787 1.128 1.00 0.00 N ATOM 177 C2 DG A 6 0.677 -2.214 0.119 1.00 0.00 C ATOM 178 N2 DG A 6 1.885 -1.708 0.060 1.00 0.00 N ATOM 179 N3 DG A 6 0.295 -3.058 -0.841 1.00 0.00 N ATOM 180 C4 DG A 6 -0.993 -3.498 -0.691 1.00 0.00 C ATOM 0 H5' DG A 6 -2.323 -4.410 -6.612 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.298 -6.153 -6.786 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.522 -5.270 -5.414 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.342 -7.381 -4.219 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.616 -6.892 -2.064 1.00 0.00 H new ATOM 0 H2'' DG A 6 0.044 -6.773 -2.614 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.051 -4.512 -2.744 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.531 -5.408 -1.152 1.00 0.00 H new ATOM 0 H1 DG A 6 0.250 -1.106 1.786 1.00 0.00 H new ATOM 0 H21 DG A 6 2.524 -1.999 -0.680 1.00 0.00 H new ATOM 0 H22 DG A 6 2.186 -1.023 0.754 1.00 0.00 H new ATOM 192 P DC A 7 0.117 -9.019 -4.320 1.00 0.00 P ATOM 193 OP1 DC A 7 0.548 -9.878 -5.444 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.804 -9.538 -3.285 1.00 0.00 O ATOM 195 O5' DC A 7 1.445 -8.481 -3.583 1.00 0.00 O ATOM 196 C5' DC A 7 2.419 -7.748 -4.306 1.00 0.00 C ATOM 197 C4' DC A 7 3.497 -7.191 -3.378 1.00 0.00 C ATOM 198 O4' DC A 7 2.954 -6.224 -2.494 1.00 0.00 O ATOM 199 C3' DC A 7 4.183 -8.277 -2.545 1.00 0.00 C ATOM 200 O3' DC A 7 5.564 -8.350 -2.861 1.00 0.00 O ATOM 201 C2' DC A 7 4.017 -7.836 -1.099 1.00 0.00 C ATOM 202 C1' DC A 7 3.519 -6.376 -1.205 1.00 0.00 C ATOM 203 N1 DC A 7 2.428 -6.088 -0.213 1.00 0.00 N ATOM 204 C2 DC A 7 2.587 -5.080 0.740 1.00 0.00 C ATOM 205 O2 DC A 7 3.616 -4.406 0.801 1.00 0.00 O ATOM 206 N3 DC A 7 1.599 -4.846 1.644 1.00 0.00 N ATOM 207 C4 DC A 7 0.486 -5.560 1.588 1.00 0.00 C ATOM 208 N4 DC A 7 -0.445 -5.247 2.455 1.00 0.00 N ATOM 209 C5 DC A 7 0.293 -6.626 0.658 1.00 0.00 C ATOM 210 C6 DC A 7 1.294 -6.877 -0.223 1.00 0.00 C ATOM 0 H5' DC A 7 1.938 -6.929 -4.841 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.879 -8.392 -5.056 1.00 0.00 H new ATOM 0 H4' DC A 7 4.242 -6.735 -4.030 1.00 0.00 H new ATOM 0 H3' DC A 7 3.751 -9.260 -2.736 1.00 0.00 H new ATOM 0 H2' DC A 7 3.300 -8.464 -0.570 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.958 -7.897 -0.553 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.987 -9.048 -2.318 1.00 0.00 H new ATOM 0 H1' DC A 7 4.356 -5.704 -1.016 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.327 -5.760 2.464 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.288 -4.491 3.121 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.615 -7.210 0.656 1.00 0.00 H new ATOM 0 H6 DC A 7 1.205 -7.690 -0.929 1.00 0.00 H new TER 223 DC A 7