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= -0.296 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.040 8.037 -2.092 1.00 0.00 O ATOM 2 C5' DT A 1 3.177 8.826 -1.733 1.00 0.00 C ATOM 3 C4' DT A 1 4.024 8.137 -0.667 1.00 0.00 C ATOM 4 O4' DT A 1 3.426 8.302 0.639 1.00 0.00 O ATOM 5 C3' DT A 1 4.152 6.646 -0.956 1.00 0.00 C ATOM 6 O3' DT A 1 5.522 6.284 -1.157 1.00 0.00 O ATOM 7 C2' DT A 1 3.581 5.935 0.249 1.00 0.00 C ATOM 8 C1' DT A 1 3.182 7.021 1.256 1.00 0.00 C ATOM 9 N1 DT A 1 1.763 6.888 1.625 1.00 0.00 N ATOM 10 C2 DT A 1 1.449 6.831 2.970 1.00 0.00 C ATOM 11 O2 DT A 1 2.310 6.886 3.846 1.00 0.00 O ATOM 12 N3 DT A 1 0.106 6.708 3.272 1.00 0.00 N ATOM 13 C4 DT A 1 -0.932 6.638 2.359 1.00 0.00 C ATOM 14 O4 DT A 1 -2.096 6.529 2.738 1.00 0.00 O ATOM 15 C5 DT A 1 -0.504 6.706 0.979 1.00 0.00 C ATOM 16 C7 DT A 1 -1.544 6.642 -0.134 1.00 0.00 C ATOM 17 C6 DT A 1 0.801 6.827 0.663 1.00 0.00 C ATOM 0 H5' DT A 1 2.845 9.797 -1.364 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.786 9.012 -2.618 1.00 0.00 H new ATOM 0 H4' DT A 1 5.012 8.598 -0.684 1.00 0.00 H new ATOM 0 H3' DT A 1 3.619 6.372 -1.867 1.00 0.00 H new ATOM 0 H2' DT A 1 2.718 5.332 -0.031 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.316 5.257 0.682 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.518 8.507 -2.775 1.00 0.00 H new ATOM 0 H1' DT A 1 3.768 6.923 2.170 1.00 0.00 H new ATOM 0 H3 DT A 1 -0.144 6.665 4.260 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.190 7.208 -0.996 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.704 5.603 -0.423 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.482 7.069 0.220 1.00 0.00 H new ATOM 0 H6 DT A 1 1.090 6.877 -0.376 1.00 0.00 H new ATOM 31 P DA A 2 6.649 6.713 -0.090 1.00 0.00 P ATOM 32 OP1 DA A 2 5.987 7.440 1.016 1.00 0.00 O ATOM 33 OP2 DA A 2 7.766 7.346 -0.826 1.00 0.00 O ATOM 34 O5' DA A 2 7.158 5.293 0.473 1.00 0.00 O ATOM 35 C5' DA A 2 7.651 5.177 1.811 1.00 0.00 C ATOM 36 C4' DA A 2 7.108 3.930 2.503 1.00 0.00 C ATOM 37 O4' DA A 2 5.707 3.746 2.197 1.00 0.00 O ATOM 38 C3' DA A 2 7.863 2.687 2.049 1.00 0.00 C ATOM 39 O3' DA A 2 8.438 2.008 3.169 1.00 0.00 O ATOM 40 C2' DA A 2 6.841 1.818 1.360 1.00 0.00 C ATOM 41 C1' DA A 2 5.484 2.432 1.644 1.00 0.00 C ATOM 42 N9 DA A 2 4.641 2.500 0.430 1.00 0.00 N ATOM 43 C8 DA A 2 4.987 2.644 -0.874 1.00 0.00 C ATOM 44 N7 DA A 2 4.035 2.676 -1.745 1.00 0.00 N ATOM 45 C5 DA A 2 2.906 2.536 -0.934 1.00 0.00 C ATOM 46 C6 DA A 2 1.537 2.489 -1.216 1.00 0.00 C ATOM 47 N6 DA A 2 1.043 2.582 -2.451 1.00 0.00 N ATOM 48 N1 DA A 2 0.695 2.343 -0.177 1.00 0.00 N ATOM 49 C2 DA A 2 1.168 2.249 1.067 1.00 0.00 C ATOM 50 N3 DA A 2 2.442 2.282 1.446 1.00 0.00 N ATOM 51 C4 DA A 2 3.266 2.429 0.389 1.00 0.00 C ATOM 0 H5' DA A 2 7.369 6.062 2.381 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.740 5.141 1.796 1.00 0.00 H new ATOM 0 H4' DA A 2 7.239 4.070 3.576 1.00 0.00 H new ATOM 0 H3' DA A 2 8.687 2.938 1.382 1.00 0.00 H new ATOM 0 H2' DA A 2 7.030 1.775 0.287 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.889 0.795 1.733 1.00 0.00 H new ATOM 0 H1' DA A 2 4.940 1.807 2.352 1.00 0.00 H new ATOM 0 H8 DA A 2 6.021 2.729 -1.172 1.00 0.00 H new ATOM 0 H61 DA A 2 0.035 2.542 -2.601 1.00 0.00 H new ATOM 0 H62 DA A 2 1.673 2.693 -3.245 1.00 0.00 H new ATOM 0 H2 DA A 2 0.436 2.133 1.852 1.00 0.00 H new ATOM 63 P DC A 3 9.871 1.287 3.042 1.00 0.00 P ATOM 64 OP1 DC A 3 10.660 1.609 4.252 1.00 0.00 O ATOM 65 OP2 DC A 3 10.422 1.584 1.701 1.00 0.00 O ATOM 66 O5' DC A 3 9.484 -0.275 3.093 1.00 0.00 O ATOM 67 C5' DC A 3 8.396 -0.728 3.905 1.00 0.00 C ATOM 68 C4' DC A 3 7.683 -1.919 3.270 1.00 0.00 C ATOM 69 O4' DC A 3 6.917 -1.500 2.118 1.00 0.00 O ATOM 70 C3' DC A 3 8.687 -2.973 2.821 1.00 0.00 C ATOM 71 O3' DC A 3 8.534 -4.176 3.581 1.00 0.00 O ATOM 72 C2' DC A 3 8.402 -3.222 1.359 1.00 0.00 C ATOM 73 C1' DC A 3 7.249 -2.309 0.969 1.00 0.00 C ATOM 74 N1 DC A 3 7.605 -1.469 -0.187 1.00 0.00 N ATOM 75 C2 DC A 3 6.706 -1.399 -1.240 1.00 0.00 C ATOM 76 O2 DC A 3 5.640 -2.008 -1.186 1.00 0.00 O ATOM 77 N3 DC A 3 7.041 -0.641 -2.321 1.00 0.00 N ATOM 78 C4 DC A 3 8.207 0.017 -2.365 1.00 0.00 C ATOM 79 N4 DC A 3 8.506 0.750 -3.437 1.00 0.00 N ATOM 80 C5 DC A 3 9.133 -0.057 -1.276 1.00 0.00 C ATOM 81 C6 DC A 3 8.785 -0.809 -0.213 1.00 0.00 C ATOM 0 H5' DC A 3 7.686 0.086 4.052 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.768 -1.008 4.890 1.00 0.00 H new ATOM 0 H4' DC A 3 7.018 -2.341 4.024 1.00 0.00 H new ATOM 0 H3' DC A 3 9.712 -2.636 2.974 1.00 0.00 H new ATOM 0 H2' DC A 3 9.283 -3.011 0.753 1.00 0.00 H new ATOM 0 H2'' DC A 3 8.141 -4.267 1.189 1.00 0.00 H new ATOM 0 H1' DC A 3 6.386 -2.904 0.670 1.00 0.00 H new ATOM 0 H41 DC A 3 9.392 1.254 -3.479 1.00 0.00 H new ATOM 0 H42 DC A 3 7.849 0.807 -4.215 1.00 0.00 H new ATOM 0 H5 DC A 3 10.075 0.470 -1.305 1.00 0.00 H new ATOM 0 H6 DC A 3 9.457 -0.885 0.629 1.00 0.00 H new ATOM 93 P DG A 4 7.212 -5.081 3.424 1.00 0.00 P ATOM 94 OP1 DG A 4 6.281 -4.388 2.505 1.00 0.00 O ATOM 95 OP2 DG A 4 6.756 -5.473 4.777 1.00 0.00 O ATOM 96 O5' DG A 4 7.771 -6.395 2.680 1.00 0.00 O ATOM 97 C5' DG A 4 6.870 -7.344 2.104 1.00 0.00 C ATOM 98 C4' DG A 4 7.583 -8.269 1.122 1.00 0.00 C ATOM 99 O4' DG A 4 8.267 -7.504 0.107 1.00 0.00 O ATOM 100 C3' DG A 4 8.608 -9.136 1.840 1.00 0.00 C ATOM 101 O3' DG A 4 8.217 -10.513 1.820 1.00 0.00 O ATOM 102 C2' DG A 4 9.907 -8.936 1.107 1.00 0.00 C ATOM 103 C1' DG A 4 9.651 -7.894 0.031 1.00 0.00 C ATOM 104 N9 DG A 4 10.527 -6.734 0.200 1.00 0.00 N ATOM 105 C8 DG A 4 10.895 -6.130 1.332 1.00 0.00 C ATOM 106 N7 DG A 4 11.682 -5.110 1.249 1.00 0.00 N ATOM 107 C5 DG A 4 11.869 -5.016 -0.134 1.00 0.00 C ATOM 108 C6 DG A 4 12.638 -4.092 -0.891 1.00 0.00 C ATOM 109 O6 DG A 4 13.320 -3.154 -0.485 1.00 0.00 O ATOM 110 N1 DG A 4 12.551 -4.353 -2.254 1.00 0.00 N ATOM 111 C2 DG A 4 11.816 -5.376 -2.822 1.00 0.00 C ATOM 112 N2 DG A 4 11.858 -5.464 -4.151 1.00 0.00 N ATOM 113 N3 DG A 4 11.091 -6.250 -2.116 1.00 0.00 N ATOM 114 C4 DG A 4 11.161 -6.013 -0.786 1.00 0.00 C ATOM 0 H5' DG A 4 6.065 -6.818 1.591 1.00 0.00 H new ATOM 0 H5'' DG A 4 6.410 -7.937 2.895 1.00 0.00 H new ATOM 0 H4' DG A 4 6.824 -8.902 0.662 1.00 0.00 H new ATOM 0 H3' DG A 4 8.698 -8.856 2.890 1.00 0.00 H new ATOM 0 H2' DG A 4 10.688 -8.602 1.790 1.00 0.00 H new ATOM 0 H2'' DG A 4 10.249 -9.872 0.665 1.00 0.00 H new ATOM 0 HO3' DG A 4 8.891 -11.051 2.285 1.00 0.00 H new ATOM 0 H1' DG A 4 9.868 -8.317 -0.950 1.00 0.00 H new ATOM 0 H8 DG A 4 10.544 -6.484 2.290 1.00 0.00 H new ATOM 0 H1 DG A 4 13.070 -3.741 -2.884 1.00 0.00 H new ATOM 0 H21 DG A 4 11.337 -6.198 -4.630 1.00 0.00 H new ATOM 0 H22 DG A 4 12.412 -4.797 -4.689 1.00 0.00 H new TER 127 DG A 4