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 -38:sc= 0.0332 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.872 -3.563 9.310 1.00 0.00 O ATOM 2 C5' DG A 1 4.992 -2.480 9.543 1.00 0.00 C ATOM 3 C4' DG A 1 5.427 -1.294 8.673 1.00 0.00 C ATOM 4 O4' DG A 1 5.364 -1.707 7.310 1.00 0.00 O ATOM 5 C3' DG A 1 4.474 -0.107 8.821 1.00 0.00 C ATOM 6 O3' DG A 1 5.211 1.078 8.573 1.00 0.00 O ATOM 7 C2' DG A 1 3.421 -0.406 7.757 1.00 0.00 C ATOM 8 C1' DG A 1 4.259 -1.076 6.666 1.00 0.00 C ATOM 9 N9 DG A 1 3.513 -2.066 5.844 1.00 0.00 N ATOM 10 C8 DG A 1 2.603 -3.030 6.227 1.00 0.00 C ATOM 11 N7 DG A 1 2.206 -3.809 5.260 1.00 0.00 N ATOM 12 C5 DG A 1 2.869 -3.309 4.135 1.00 0.00 C ATOM 13 C6 DG A 1 2.827 -3.711 2.756 1.00 0.00 C ATOM 14 O6 DG A 1 2.210 -4.631 2.224 1.00 0.00 O ATOM 15 N1 DG A 1 3.599 -2.911 1.935 1.00 0.00 N ATOM 16 C2 DG A 1 4.310 -1.832 2.368 1.00 0.00 C ATOM 17 N2 DG A 1 4.982 -1.159 1.467 1.00 0.00 N ATOM 18 N3 DG A 1 4.382 -1.439 3.640 1.00 0.00 N ATOM 19 C4 DG A 1 3.639 -2.219 4.481 1.00 0.00 C ATOM 0 H5' DG A 1 5.008 -2.201 10.597 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.968 -2.768 9.304 1.00 0.00 H new ATOM 0 H4' DG A 1 6.428 -0.992 8.981 1.00 0.00 H new ATOM 0 H3' DG A 1 4.016 0.030 9.800 1.00 0.00 H new ATOM 0 H2' DG A 1 2.637 -1.064 8.132 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.933 0.500 7.399 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.103 -3.598 8.358 1.00 0.00 H new ATOM 0 H1' DG A 1 4.574 -0.305 5.963 1.00 0.00 H new ATOM 0 H8 DG A 1 2.249 -3.131 7.242 1.00 0.00 H new ATOM 0 H1 DG A 1 3.639 -3.143 0.942 1.00 0.00 H new ATOM 0 H21 DG A 1 5.529 -0.344 1.743 1.00 0.00 H new ATOM 0 H22 DG A 1 4.958 -1.450 0.490 1.00 0.00 H new ATOM 32 P DC A 2 4.596 2.541 8.853 1.00 0.00 P ATOM 33 OP1 DC A 2 5.717 3.470 9.112 1.00 0.00 O ATOM 34 OP2 DC A 2 3.503 2.396 9.838 1.00 0.00 O ATOM 35 O5' DC A 2 3.953 2.898 7.423 1.00 0.00 O ATOM 36 C5' DC A 2 4.776 3.242 6.319 1.00 0.00 C ATOM 37 C4' DC A 2 3.943 3.440 5.050 1.00 0.00 C ATOM 38 O4' DC A 2 3.407 2.202 4.605 1.00 0.00 O ATOM 39 C3' DC A 2 2.767 4.415 5.221 1.00 0.00 C ATOM 40 O3' DC A 2 2.907 5.413 4.218 1.00 0.00 O ATOM 41 C2' DC A 2 1.561 3.506 4.992 1.00 0.00 C ATOM 42 C1' DC A 2 2.137 2.458 4.039 1.00 0.00 C ATOM 43 N1 DC A 2 1.412 1.164 3.894 1.00 0.00 N ATOM 44 C2 DC A 2 1.453 0.518 2.653 1.00 0.00 C ATOM 45 O2 DC A 2 1.975 1.033 1.665 1.00 0.00 O ATOM 46 N3 DC A 2 0.914 -0.722 2.516 1.00 0.00 N ATOM 47 C4 DC A 2 0.394 -1.327 3.569 1.00 0.00 C ATOM 48 N4 DC A 2 -0.101 -2.521 3.355 1.00 0.00 N ATOM 49 C5 DC A 2 0.368 -0.740 4.868 1.00 0.00 C ATOM 50 C6 DC A 2 0.864 0.519 4.978 1.00 0.00 C ATOM 0 H5' DC A 2 5.515 2.458 6.154 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.326 4.156 6.543 1.00 0.00 H new ATOM 0 H4' DC A 2 4.636 3.865 4.324 1.00 0.00 H new ATOM 0 H3' DC A 2 2.694 4.936 6.176 1.00 0.00 H new ATOM 0 H2' DC A 2 1.202 3.061 5.920 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.722 4.043 4.550 1.00 0.00 H new ATOM 0 H1' DC A 2 2.099 2.856 3.025 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.518 -3.045 4.124 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.069 -2.926 2.419 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.027 -1.270 5.722 1.00 0.00 H new ATOM 0 H6 DC A 2 0.828 1.022 5.933 1.00 0.00 H new ATOM 62 P DG A 3 1.853 6.620 4.017 1.00 0.00 P ATOM 63 OP1 DG A 3 2.550 7.737 3.342 1.00 0.00 O ATOM 64 OP2 DG A 3 1.143 6.844 5.295 1.00 0.00 O ATOM 65 O5' DG A 3 0.824 5.959 2.969 1.00 0.00 O ATOM 66 C5' DG A 3 1.247 5.596 1.664 1.00 0.00 C ATOM 67 C4' DG A 3 0.147 4.866 0.884 1.00 0.00 C ATOM 68 O4' DG A 3 -0.206 3.656 1.551 1.00 0.00 O ATOM 69 C3' DG A 3 -1.136 5.688 0.709 1.00 0.00 C ATOM 70 O3' DG A 3 -1.604 5.420 -0.607 1.00 0.00 O ATOM 71 C2' DG A 3 -2.017 5.109 1.812 1.00 0.00 C ATOM 72 C1' DG A 3 -1.615 3.641 1.737 1.00 0.00 C ATOM 73 N9 DG A 3 -1.974 2.816 2.914 1.00 0.00 N ATOM 74 C8 DG A 3 -2.134 3.181 4.230 1.00 0.00 C ATOM 75 N7 DG A 3 -2.324 2.175 5.042 1.00 0.00 N ATOM 76 C5 DG A 3 -2.425 1.072 4.183 1.00 0.00 C ATOM 77 C6 DG A 3 -2.743 -0.310 4.431 1.00 0.00 C ATOM 78 O6 DG A 3 -2.930 -0.895 5.495 1.00 0.00 O ATOM 79 N1 DG A 3 -2.860 -1.067 3.277 1.00 0.00 N ATOM 80 C2 DG A 3 -2.676 -0.568 2.021 1.00 0.00 C ATOM 81 N2 DG A 3 -2.749 -1.400 1.009 1.00 0.00 N ATOM 82 N3 DG A 3 -2.362 0.697 1.757 1.00 0.00 N ATOM 83 C4 DG A 3 -2.259 1.473 2.876 1.00 0.00 C ATOM 0 H5' DG A 3 2.127 4.957 1.733 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.545 6.491 1.118 1.00 0.00 H new ATOM 0 H4' DG A 3 0.567 4.679 -0.104 1.00 0.00 H new ATOM 0 H3' DG A 3 -1.067 6.772 0.796 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.806 5.549 2.787 1.00 0.00 H new ATOM 0 H2'' DG A 3 -3.079 5.260 1.618 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.167 3.166 0.926 1.00 0.00 H new ATOM 0 H8 DG A 3 -2.105 4.208 4.563 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.097 -2.054 3.372 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.616 -1.058 0.057 1.00 0.00 H new ATOM 0 H22 DG A 3 -2.939 -2.389 1.174 1.00 0.00 H new ATOM 95 P DA A 4 -2.971 6.015 -1.227 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.684 6.513 -2.589 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.614 6.899 -0.230 1.00 0.00 O ATOM 98 O5' DA A 4 -3.848 4.670 -1.345 1.00 0.00 O ATOM 99 C5' DA A 4 -3.471 3.628 -2.240 1.00 0.00 C ATOM 100 C4' DA A 4 -4.415 2.421 -2.150 1.00 0.00 C ATOM 101 O4' DA A 4 -4.397 1.954 -0.811 1.00 0.00 O ATOM 102 C3' DA A 4 -5.859 2.784 -2.517 1.00 0.00 C ATOM 103 O3' DA A 4 -6.448 1.667 -3.162 1.00 0.00 O ATOM 104 C2' DA A 4 -6.511 2.920 -1.148 1.00 0.00 C ATOM 105 C1' DA A 4 -5.732 1.868 -0.359 1.00 0.00 C ATOM 106 N9 DA A 4 -5.724 2.123 1.090 1.00 0.00 N ATOM 107 C8 DA A 4 -5.306 3.253 1.745 1.00 0.00 C ATOM 108 N7 DA A 4 -5.260 3.135 3.045 1.00 0.00 N ATOM 109 C5 DA A 4 -5.691 1.821 3.258 1.00 0.00 C ATOM 110 C6 DA A 4 -5.824 0.992 4.394 1.00 0.00 C ATOM 111 N6 DA A 4 -5.446 1.314 5.617 1.00 0.00 N ATOM 112 N1 DA A 4 -6.272 -0.262 4.280 1.00 0.00 N ATOM 113 C2 DA A 4 -6.566 -0.710 3.064 1.00 0.00 C ATOM 114 N3 DA A 4 -6.456 -0.069 1.906 1.00 0.00 N ATOM 115 C4 DA A 4 -6.001 1.206 2.073 1.00 0.00 C ATOM 0 H5' DA A 4 -2.453 3.309 -2.016 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.468 4.010 -3.261 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.072 1.664 -2.855 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.951 3.661 -3.158 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.394 3.920 -0.731 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.580 2.709 -1.176 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.197 0.895 -0.516 1.00 0.00 H new ATOM 0 H8 DA A 4 -5.038 4.163 1.230 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.579 0.653 6.383 1.00 0.00 H new ATOM 0 H62 DA A 4 -5.020 2.223 5.796 1.00 0.00 H new ATOM 0 H2 DA A 4 -6.941 -1.721 3.011 1.00 0.00 H new ATOM 127 P DA A 5 -7.598 1.820 -4.281 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.076 3.220 -4.309 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.549 0.697 -4.145 1.00 0.00 O ATOM 130 O5' DA A 5 -6.642 1.550 -5.548 1.00 0.00 O ATOM 131 C5' DA A 5 -6.238 0.228 -5.859 1.00 0.00 C ATOM 132 C4' DA A 5 -4.859 0.213 -6.525 1.00 0.00 C ATOM 133 O4' DA A 5 -3.897 0.594 -5.544 1.00 0.00 O ATOM 134 C3' DA A 5 -4.476 -1.202 -6.983 1.00 0.00 C ATOM 135 O3' DA A 5 -3.695 -1.101 -8.163 1.00 0.00 O ATOM 136 C2' DA A 5 -3.688 -1.713 -5.774 1.00 0.00 C ATOM 137 C1' DA A 5 -2.947 -0.440 -5.377 1.00 0.00 C ATOM 138 N9 DA A 5 -2.439 -0.378 -3.985 1.00 0.00 N ATOM 139 C8 DA A 5 -2.873 -1.038 -2.858 1.00 0.00 C ATOM 140 N7 DA A 5 -2.332 -0.620 -1.744 1.00 0.00 N ATOM 141 C5 DA A 5 -1.450 0.377 -2.174 1.00 0.00 C ATOM 142 C6 DA A 5 -0.562 1.268 -1.527 1.00 0.00 C ATOM 143 N6 DA A 5 -0.420 1.369 -0.221 1.00 0.00 N ATOM 144 N1 DA A 5 0.198 2.111 -2.232 1.00 0.00 N ATOM 145 C2 DA A 5 0.072 2.104 -3.551 1.00 0.00 C ATOM 146 N3 DA A 5 -0.729 1.353 -4.296 1.00 0.00 N ATOM 147 C4 DA A 5 -1.475 0.497 -3.540 1.00 0.00 C ATOM 0 H5' DA A 5 -6.970 -0.232 -6.522 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.212 -0.371 -4.949 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.884 0.884 -7.384 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.300 -1.867 -7.242 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.337 -2.081 -4.980 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.009 -2.526 -6.033 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.050 -0.372 -5.993 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.601 -1.835 -2.891 1.00 0.00 H new ATOM 0 H61 DA A 5 0.244 2.038 0.170 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.974 0.778 0.399 1.00 0.00 H new ATOM 0 H2 DA A 5 0.701 2.798 -4.088 1.00 0.00 H new ATOM 159 P DG A 6 -3.152 -2.398 -8.961 1.00 0.00 P ATOM 160 OP1 DG A 6 -2.907 -2.010 -10.366 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.034 -3.543 -8.646 1.00 0.00 O ATOM 162 O5' DG A 6 -1.732 -2.627 -8.238 1.00 0.00 O ATOM 163 C5' DG A 6 -0.698 -1.664 -8.359 1.00 0.00 C ATOM 164 C4' DG A 6 0.396 -1.883 -7.311 1.00 0.00 C ATOM 165 O4' DG A 6 -0.142 -1.872 -6.001 1.00 0.00 O ATOM 166 C3' DG A 6 1.154 -3.204 -7.455 1.00 0.00 C ATOM 167 O3' DG A 6 2.300 -3.009 -8.274 1.00 0.00 O ATOM 168 C2' DG A 6 1.486 -3.556 -5.999 1.00 0.00 C ATOM 169 C1' DG A 6 0.839 -2.449 -5.172 1.00 0.00 C ATOM 170 N9 DG A 6 0.270 -2.916 -3.889 1.00 0.00 N ATOM 171 C8 DG A 6 -0.643 -3.909 -3.623 1.00 0.00 C ATOM 172 N7 DG A 6 -0.905 -4.065 -2.353 1.00 0.00 N ATOM 173 C5 DG A 6 -0.115 -3.100 -1.719 1.00 0.00 C ATOM 174 C6 DG A 6 0.047 -2.757 -0.333 1.00 0.00 C ATOM 175 O6 DG A 6 -0.474 -3.248 0.671 1.00 0.00 O ATOM 176 N1 DG A 6 0.935 -1.716 -0.136 1.00 0.00 N ATOM 177 C2 DG A 6 1.634 -1.109 -1.132 1.00 0.00 C ATOM 178 N2 DG A 6 2.414 -0.110 -0.797 1.00 0.00 N ATOM 179 N3 DG A 6 1.529 -1.416 -2.425 1.00 0.00 N ATOM 180 C4 DG A 6 0.623 -2.411 -2.658 1.00 0.00 C ATOM 0 H5' DG A 6 -1.116 -0.664 -8.247 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.264 -1.718 -9.357 1.00 0.00 H new ATOM 0 H4' DG A 6 1.089 -1.059 -7.480 1.00 0.00 H new ATOM 0 H3' DG A 6 0.604 -4.009 -7.943 1.00 0.00 H new ATOM 0 H2' DG A 6 1.090 -4.535 -5.729 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.563 -3.593 -5.837 1.00 0.00 H new ATOM 0 H1' DG A 6 1.594 -1.724 -4.869 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.103 -4.507 -4.396 1.00 0.00 H new ATOM 0 H1 DG A 6 1.075 -1.382 0.818 1.00 0.00 H new ATOM 0 H21 DG A 6 2.957 0.375 -1.511 1.00 0.00 H new ATOM 0 H22 DG A 6 2.478 0.182 0.178 1.00 0.00 H new ATOM 192 P DC A 7 3.375 -4.180 -8.578 1.00 0.00 P ATOM 193 OP1 DC A 7 4.059 -3.881 -9.853 1.00 0.00 O ATOM 194 OP2 DC A 7 2.731 -5.493 -8.359 1.00 0.00 O ATOM 195 O5' DC A 7 4.432 -3.943 -7.388 1.00 0.00 O ATOM 196 C5' DC A 7 5.189 -2.747 -7.322 1.00 0.00 C ATOM 197 C4' DC A 7 5.863 -2.611 -5.954 1.00 0.00 C ATOM 198 O4' DC A 7 4.891 -2.471 -4.936 1.00 0.00 O ATOM 199 C3' DC A 7 6.694 -3.829 -5.549 1.00 0.00 C ATOM 200 O3' DC A 7 8.013 -3.791 -6.064 1.00 0.00 O ATOM 201 C2' DC A 7 6.687 -3.737 -4.035 1.00 0.00 C ATOM 202 C1' DC A 7 5.479 -2.847 -3.708 1.00 0.00 C ATOM 203 N1 DC A 7 4.469 -3.556 -2.877 1.00 0.00 N ATOM 204 C2 DC A 7 4.339 -3.214 -1.529 1.00 0.00 C ATOM 205 O2 DC A 7 5.014 -2.315 -1.025 1.00 0.00 O ATOM 206 N3 DC A 7 3.470 -3.889 -0.737 1.00 0.00 N ATOM 207 C4 DC A 7 2.737 -4.856 -1.259 1.00 0.00 C ATOM 208 N4 DC A 7 1.914 -5.452 -0.437 1.00 0.00 N ATOM 209 C5 DC A 7 2.821 -5.241 -2.632 1.00 0.00 C ATOM 210 C6 DC A 7 3.708 -4.571 -3.409 1.00 0.00 C ATOM 0 H5' DC A 7 4.540 -1.889 -7.501 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.945 -2.745 -8.108 1.00 0.00 H new ATOM 0 H4' DC A 7 6.510 -1.740 -6.055 1.00 0.00 H new ATOM 0 H3' DC A 7 6.289 -4.763 -5.939 1.00 0.00 H new ATOM 0 H2' DC A 7 6.589 -4.722 -3.578 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.613 -3.302 -3.660 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.500 -4.590 -5.774 1.00 0.00 H new ATOM 0 H1' DC A 7 5.816 -1.983 -3.135 1.00 0.00 H new ATOM 0 H41 DC A 7 1.317 -6.208 -0.772 1.00 0.00 H new ATOM 0 H42 DC A 7 1.869 -5.161 0.540 1.00 0.00 H new ATOM 0 H5 DC A 7 2.205 -6.032 -3.034 1.00 0.00 H new ATOM 0 H6 DC A 7 3.817 -4.836 -4.450 1.00 0.00 H new TER 223 DC A 7