USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 1 DT O5' : rot 180:sc= -0.202 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 -0.796 5.602 -1.163 1.00 0.00 O ATOM 2 C5' DT A 1 -0.250 6.707 -0.438 1.00 0.00 C ATOM 3 C4' DT A 1 1.271 6.619 -0.342 1.00 0.00 C ATOM 4 O4' DT A 1 1.762 7.475 0.713 1.00 0.00 O ATOM 5 C3' DT A 1 1.714 5.190 -0.051 1.00 0.00 C ATOM 6 O3' DT A 1 2.529 4.685 -1.115 1.00 0.00 O ATOM 7 C2' DT A 1 2.495 5.248 1.241 1.00 0.00 C ATOM 8 C1' DT A 1 2.555 6.723 1.655 1.00 0.00 C ATOM 9 N1 DT A 1 2.035 6.897 3.022 1.00 0.00 N ATOM 10 C2 DT A 1 2.832 7.562 3.934 1.00 0.00 C ATOM 11 O2 DT A 1 3.940 8.003 3.637 1.00 0.00 O ATOM 12 N3 DT A 1 2.307 7.704 5.206 1.00 0.00 N ATOM 13 C4 DT A 1 1.073 7.243 5.633 1.00 0.00 C ATOM 14 O4 DT A 1 0.702 7.424 6.791 1.00 0.00 O ATOM 15 C5 DT A 1 0.315 6.562 4.607 1.00 0.00 C ATOM 16 C7 DT A 1 -1.065 6.004 4.938 1.00 0.00 C ATOM 17 C6 DT A 1 0.809 6.414 3.362 1.00 0.00 C ATOM 0 H5' DT A 1 -0.678 6.732 0.564 1.00 0.00 H new ATOM 0 H5'' DT A 1 -0.531 7.639 -0.928 1.00 0.00 H new ATOM 0 H4' DT A 1 1.679 6.940 -1.300 1.00 0.00 H new ATOM 0 H3' DT A 1 0.859 4.520 0.034 1.00 0.00 H new ATOM 0 H2' DT A 1 2.011 4.649 2.013 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.498 4.843 1.105 1.00 0.00 H new ATOM 0 HO5' DT A 1 -1.771 5.688 -1.205 1.00 0.00 H new ATOM 0 H1' DT A 1 3.586 7.076 1.649 1.00 0.00 H new ATOM 0 H3 DT A 1 2.882 8.193 5.892 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.688 6.020 4.044 1.00 0.00 H new ATOM 0 H72 DT A 1 -0.967 4.978 5.294 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.528 6.614 5.713 1.00 0.00 H new ATOM 0 H6 DT A 1 0.219 5.901 2.617 1.00 0.00 H new ATOM 31 P DA A 2 3.798 5.524 -1.644 1.00 0.00 P ATOM 32 OP1 DA A 2 3.928 6.742 -0.814 1.00 0.00 O ATOM 33 OP2 DA A 2 3.694 5.641 -3.116 1.00 0.00 O ATOM 34 O5' DA A 2 5.031 4.546 -1.303 1.00 0.00 O ATOM 35 C5' DA A 2 6.320 5.083 -0.990 1.00 0.00 C ATOM 36 C4' DA A 2 6.975 4.330 0.164 1.00 0.00 C ATOM 37 O4' DA A 2 6.021 4.094 1.226 1.00 0.00 O ATOM 38 C3' DA A 2 7.506 2.980 -0.304 1.00 0.00 C ATOM 39 O3' DA A 2 8.894 2.841 0.018 1.00 0.00 O ATOM 40 C2' DA A 2 6.683 1.948 0.422 1.00 0.00 C ATOM 41 C1' DA A 2 5.934 2.684 1.516 1.00 0.00 C ATOM 42 N9 DA A 2 4.525 2.244 1.621 1.00 0.00 N ATOM 43 C8 DA A 2 3.676 1.776 0.670 1.00 0.00 C ATOM 44 N7 DA A 2 2.481 1.457 1.042 1.00 0.00 N ATOM 45 C5 DA A 2 2.525 1.743 2.409 1.00 0.00 C ATOM 46 C6 DA A 2 1.576 1.635 3.430 1.00 0.00 C ATOM 47 N6 DA A 2 0.337 1.187 3.228 1.00 0.00 N ATOM 48 N1 DA A 2 1.952 2.004 4.668 1.00 0.00 N ATOM 49 C2 DA A 2 3.188 2.454 4.891 1.00 0.00 C ATOM 50 N3 DA A 2 4.164 2.598 4.000 1.00 0.00 N ATOM 51 C4 DA A 2 3.764 2.222 2.769 1.00 0.00 C ATOM 0 H5' DA A 2 6.223 6.137 -0.729 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.961 5.030 -1.870 1.00 0.00 H new ATOM 0 H4' DA A 2 7.796 4.946 0.530 1.00 0.00 H new ATOM 0 H3' DA A 2 7.426 2.870 -1.385 1.00 0.00 H new ATOM 0 H2' DA A 2 5.989 1.456 -0.260 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.320 1.171 0.844 1.00 0.00 H new ATOM 0 H1' DA A 2 6.386 2.463 2.483 1.00 0.00 H new ATOM 0 H8 DA A 2 3.988 1.674 -0.359 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.317 1.128 4.008 1.00 0.00 H new ATOM 0 H62 DA A 2 0.043 0.903 2.293 1.00 0.00 H new ATOM 0 H2 DA A 2 3.422 2.732 5.908 1.00 0.00 H new ATOM 63 P DC A 3 9.879 2.015 -0.951 1.00 0.00 P ATOM 64 OP1 DC A 3 11.207 2.669 -0.930 1.00 0.00 O ATOM 65 OP2 DC A 3 9.185 1.794 -2.239 1.00 0.00 O ATOM 66 O5' DC A 3 10.005 0.598 -0.197 1.00 0.00 O ATOM 67 C5' DC A 3 10.039 0.534 1.232 1.00 0.00 C ATOM 68 C4' DC A 3 9.616 -0.842 1.740 1.00 0.00 C ATOM 69 O4' DC A 3 8.181 -0.997 1.657 1.00 0.00 O ATOM 70 C3' DC A 3 10.266 -1.945 0.916 1.00 0.00 C ATOM 71 O3' DC A 3 11.181 -2.702 1.713 1.00 0.00 O ATOM 72 C2' DC A 3 9.136 -2.817 0.424 1.00 0.00 C ATOM 73 C1' DC A 3 7.843 -2.199 0.932 1.00 0.00 C ATOM 74 N1 DC A 3 6.923 -1.905 -0.179 1.00 0.00 N ATOM 75 C2 DC A 3 5.601 -2.304 -0.052 1.00 0.00 C ATOM 76 O2 DC A 3 5.222 -2.869 0.972 1.00 0.00 O ATOM 77 N3 DC A 3 4.751 -2.053 -1.086 1.00 0.00 N ATOM 78 C4 DC A 3 5.182 -1.437 -2.195 1.00 0.00 C ATOM 79 N4 DC A 3 4.325 -1.203 -3.189 1.00 0.00 N ATOM 80 C5 DC A 3 6.546 -1.025 -2.324 1.00 0.00 C ATOM 81 C6 DC A 3 7.373 -1.280 -1.291 1.00 0.00 C ATOM 0 H5' DC A 3 9.379 1.295 1.647 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.046 0.759 1.584 1.00 0.00 H new ATOM 0 H4' DC A 3 9.938 -0.920 2.779 1.00 0.00 H new ATOM 0 H3' DC A 3 10.841 -1.534 0.086 1.00 0.00 H new ATOM 0 H2' DC A 3 9.136 -2.870 -0.665 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.247 -3.837 0.793 1.00 0.00 H new ATOM 0 H1' DC A 3 7.328 -2.900 1.589 1.00 0.00 H new ATOM 0 H41 DC A 3 4.643 -0.735 -4.037 1.00 0.00 H new ATOM 0 H42 DC A 3 3.351 -1.492 -3.101 1.00 0.00 H new ATOM 0 H5 DC A 3 6.900 -0.528 -3.216 1.00 0.00 H new ATOM 0 H6 DC A 3 8.409 -0.981 -1.352 1.00 0.00 H new ATOM 93 P DG A 4 10.699 -3.371 3.096 1.00 0.00 P ATOM 94 OP1 DG A 4 9.230 -3.218 3.196 1.00 0.00 O ATOM 95 OP2 DG A 4 11.569 -2.869 4.182 1.00 0.00 O ATOM 96 O5' DG A 4 11.029 -4.930 2.864 1.00 0.00 O ATOM 97 C5' DG A 4 12.302 -5.332 2.351 1.00 0.00 C ATOM 98 C4' DG A 4 12.203 -6.633 1.560 1.00 0.00 C ATOM 99 O4' DG A 4 11.102 -6.583 0.628 1.00 0.00 O ATOM 100 C3' DG A 4 13.483 -6.889 0.775 1.00 0.00 C ATOM 101 O3' DG A 4 14.174 -8.034 1.284 1.00 0.00 O ATOM 102 C2' DG A 4 13.058 -7.106 -0.652 1.00 0.00 C ATOM 103 C1' DG A 4 11.552 -6.911 -0.700 1.00 0.00 C ATOM 104 N9 DG A 4 11.189 -5.858 -1.648 1.00 0.00 N ATOM 105 C8 DG A 4 11.791 -4.686 -1.856 1.00 0.00 C ATOM 106 N7 DG A 4 11.299 -3.899 -2.753 1.00 0.00 N ATOM 107 C5 DG A 4 10.212 -4.649 -3.214 1.00 0.00 C ATOM 108 C6 DG A 4 9.250 -4.344 -4.214 1.00 0.00 C ATOM 109 O6 DG A 4 9.164 -3.332 -4.906 1.00 0.00 O ATOM 110 N1 DG A 4 8.329 -5.374 -4.364 1.00 0.00 N ATOM 111 C2 DG A 4 8.328 -6.552 -3.643 1.00 0.00 C ATOM 112 N2 DG A 4 7.358 -7.420 -3.933 1.00 0.00 N ATOM 113 N3 DG A 4 9.230 -6.846 -2.700 1.00 0.00 N ATOM 114 C4 DG A 4 10.138 -5.857 -2.537 1.00 0.00 C ATOM 0 H5' DG A 4 13.004 -5.459 3.175 1.00 0.00 H new ATOM 0 H5'' DG A 4 12.702 -4.546 1.711 1.00 0.00 H new ATOM 0 H4' DG A 4 12.044 -7.437 2.278 1.00 0.00 H new ATOM 0 H3' DG A 4 14.174 -6.050 0.859 1.00 0.00 H new ATOM 0 H2' DG A 4 13.560 -6.402 -1.315 1.00 0.00 H new ATOM 0 H2'' DG A 4 13.328 -8.107 -0.987 1.00 0.00 H new ATOM 0 HO3' DG A 4 14.992 -8.181 0.764 1.00 0.00 H new ATOM 0 H1' DG A 4 11.071 -7.827 -1.042 1.00 0.00 H new ATOM 0 H8 DG A 4 12.666 -4.403 -1.289 1.00 0.00 H new ATOM 0 H1 DG A 4 7.596 -5.250 -5.062 1.00 0.00 H new ATOM 0 H21 DG A 4 7.303 -8.309 -3.435 1.00 0.00 H new ATOM 0 H22 DG A 4 6.671 -7.195 -4.653 1.00 0.00 H new TER 127 DG A 4