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= -0.0504 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.485 9.386 3.887 1.00 0.00 O ATOM 2 C5' DT A 1 2.745 10.028 3.676 1.00 0.00 C ATOM 3 C4' DT A 1 3.317 9.703 2.298 1.00 0.00 C ATOM 4 O4' DT A 1 4.657 10.190 2.215 1.00 0.00 O ATOM 5 C3' DT A 1 3.337 8.188 2.130 1.00 0.00 C ATOM 6 O3' DT A 1 2.503 7.846 1.022 1.00 0.00 O ATOM 7 C2' DT A 1 4.806 7.830 1.778 1.00 0.00 C ATOM 8 C1' DT A 1 5.517 9.222 1.610 1.00 0.00 C ATOM 9 N1 DT A 1 6.786 9.213 2.309 1.00 0.00 N ATOM 10 C2 DT A 1 7.967 9.170 1.597 1.00 0.00 C ATOM 11 O2 DT A 1 7.997 9.126 0.369 1.00 0.00 O ATOM 12 N3 DT A 1 9.119 9.181 2.364 1.00 0.00 N ATOM 13 C4 DT A 1 9.171 9.231 3.749 1.00 0.00 C ATOM 14 O4 DT A 1 10.249 9.238 4.340 1.00 0.00 O ATOM 15 C5 DT A 1 7.866 9.272 4.378 1.00 0.00 C ATOM 16 C7 DT A 1 7.761 9.341 5.899 1.00 0.00 C ATOM 17 C6 DT A 1 6.748 9.259 3.631 1.00 0.00 C ATOM 0 H5' DT A 1 3.449 9.712 4.446 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.626 11.107 3.776 1.00 0.00 H new ATOM 0 H4' DT A 1 2.708 10.168 1.523 1.00 0.00 H new ATOM 0 H3' DT A 1 2.988 7.665 3.021 1.00 0.00 H new ATOM 0 H2' DT A 1 5.271 7.239 2.567 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.863 7.241 0.862 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.147 9.613 4.779 1.00 0.00 H new ATOM 0 H1' DT A 1 5.702 9.444 0.559 1.00 0.00 H new ATOM 0 H3 DT A 1 10.009 9.150 1.866 1.00 0.00 H new ATOM 0 H71 DT A 1 6.853 9.877 6.177 1.00 0.00 H new ATOM 0 H72 DT A 1 7.726 8.331 6.307 1.00 0.00 H new ATOM 0 H73 DT A 1 8.629 9.865 6.300 1.00 0.00 H new ATOM 0 H6 DT A 1 5.788 9.287 4.126 1.00 0.00 H new ATOM 31 P DA A 2 2.813 8.434 -0.442 1.00 0.00 P ATOM 32 OP1 DA A 2 3.546 9.711 -0.284 1.00 0.00 O ATOM 33 OP2 DA A 2 1.563 8.392 -1.234 1.00 0.00 O ATOM 34 O5' DA A 2 3.828 7.341 -1.042 1.00 0.00 O ATOM 35 C5' DA A 2 3.580 5.946 -0.853 1.00 0.00 C ATOM 36 C4' DA A 2 4.883 5.165 -0.647 1.00 0.00 C ATOM 37 O4' DA A 2 5.391 5.400 0.661 1.00 0.00 O ATOM 38 C3' DA A 2 4.610 3.715 -0.804 1.00 0.00 C ATOM 39 O3' DA A 2 5.409 3.197 -1.850 1.00 0.00 O ATOM 40 C2' DA A 2 4.989 3.035 0.496 1.00 0.00 C ATOM 41 C1' DA A 2 5.473 4.179 1.401 1.00 0.00 C ATOM 42 N9 DA A 2 4.649 4.245 2.578 1.00 0.00 N ATOM 43 C8 DA A 2 3.320 4.242 2.617 1.00 0.00 C ATOM 44 N7 DA A 2 2.808 4.297 3.818 1.00 0.00 N ATOM 45 C5 DA A 2 3.942 4.338 4.634 1.00 0.00 C ATOM 46 C6 DA A 2 4.126 4.401 6.025 1.00 0.00 C ATOM 47 N6 DA A 2 3.118 4.440 6.896 1.00 0.00 N ATOM 48 N1 DA A 2 5.396 4.423 6.473 1.00 0.00 N ATOM 49 C2 DA A 2 6.394 4.385 5.592 1.00 0.00 C ATOM 50 N3 DA A 2 6.344 4.327 4.282 1.00 0.00 N ATOM 51 C4 DA A 2 5.069 4.306 3.868 1.00 0.00 C ATOM 0 H5' DA A 2 3.050 5.549 -1.719 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.930 5.805 0.011 1.00 0.00 H new ATOM 0 H4' DA A 2 5.617 5.493 -1.383 1.00 0.00 H new ATOM 0 H3' DA A 2 3.560 3.544 -1.040 1.00 0.00 H new ATOM 0 H2' DA A 2 4.138 2.515 0.935 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.772 2.292 0.342 1.00 0.00 H new ATOM 0 H1' DA A 2 6.503 4.010 1.715 1.00 0.00 H new ATOM 0 H8 DA A 2 2.711 4.198 1.726 1.00 0.00 H new ATOM 0 H61 DA A 2 3.310 4.485 7.897 1.00 0.00 H new ATOM 0 H62 DA A 2 2.154 4.425 6.562 1.00 0.00 H new ATOM 0 H2 DA A 2 7.387 4.405 6.017 1.00 0.00 H new ATOM 63 P DC A 3 5.452 3.831 -3.329 1.00 0.00 P ATOM 64 OP1 DC A 3 5.479 5.307 -3.222 1.00 0.00 O ATOM 65 OP2 DC A 3 4.448 3.149 -4.176 1.00 0.00 O ATOM 66 O5' DC A 3 6.905 3.311 -3.722 1.00 0.00 O ATOM 67 C5' DC A 3 7.789 3.124 -2.624 1.00 0.00 C ATOM 68 C4' DC A 3 7.765 1.701 -2.060 1.00 0.00 C ATOM 69 O4' DC A 3 6.760 1.596 -1.054 1.00 0.00 O ATOM 70 C3' DC A 3 7.425 0.733 -3.163 1.00 0.00 C ATOM 71 O3' DC A 3 8.620 0.104 -3.625 1.00 0.00 O ATOM 72 C2' DC A 3 6.528 -0.320 -2.472 1.00 0.00 C ATOM 73 C1' DC A 3 6.124 0.316 -1.112 1.00 0.00 C ATOM 74 N1 DC A 3 4.675 0.489 -1.067 1.00 0.00 N ATOM 75 C2 DC A 3 3.949 -0.054 -0.021 1.00 0.00 C ATOM 76 O2 DC A 3 4.508 -0.724 0.844 1.00 0.00 O ATOM 77 N3 DC A 3 2.603 0.183 0.003 1.00 0.00 N ATOM 78 C4 DC A 3 2.025 0.922 -0.961 1.00 0.00 C ATOM 79 N4 DC A 3 0.711 1.143 -0.923 1.00 0.00 N ATOM 80 C5 DC A 3 2.810 1.468 -2.027 1.00 0.00 C ATOM 81 C6 DC A 3 4.095 1.216 -2.026 1.00 0.00 C ATOM 0 H5' DC A 3 7.526 3.825 -1.832 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.804 3.365 -2.939 1.00 0.00 H new ATOM 0 H4' DC A 3 8.744 1.473 -1.637 1.00 0.00 H new ATOM 0 H3' DC A 3 6.943 1.211 -4.016 1.00 0.00 H new ATOM 0 H2' DC A 3 5.650 -0.547 -3.077 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.064 -1.258 -2.324 1.00 0.00 H new ATOM 0 H1' DC A 3 6.424 -0.314 -0.275 1.00 0.00 H new ATOM 0 H41 DC A 3 0.267 1.703 -1.651 1.00 0.00 H new ATOM 0 H42 DC A 3 0.150 0.753 -0.166 1.00 0.00 H new ATOM 0 H5 DC A 3 2.358 2.066 -2.804 1.00 0.00 H new ATOM 0 H6 DC A 3 4.705 1.608 -2.826 1.00 0.00 H new ATOM 93 P DG A 4 9.719 0.929 -4.464 1.00 0.00 P ATOM 94 OP1 DG A 4 9.734 2.328 -3.988 1.00 0.00 O ATOM 95 OP2 DG A 4 9.525 0.637 -5.902 1.00 0.00 O ATOM 96 O5' DG A 4 11.075 0.222 -3.984 1.00 0.00 O ATOM 97 C5' DG A 4 11.084 -0.501 -2.755 1.00 0.00 C ATOM 98 C4' DG A 4 10.927 -2.006 -2.978 1.00 0.00 C ATOM 99 O4' DG A 4 9.595 -2.322 -3.351 1.00 0.00 O ATOM 100 C3' DG A 4 11.844 -2.438 -4.103 1.00 0.00 C ATOM 101 O3' DG A 4 13.009 -3.088 -3.582 1.00 0.00 O ATOM 102 C2' DG A 4 11.000 -3.418 -4.936 1.00 0.00 C ATOM 103 C1' DG A 4 9.602 -3.403 -4.285 1.00 0.00 C ATOM 104 N9 DG A 4 8.619 -3.148 -5.294 1.00 0.00 N ATOM 105 C8 DG A 4 8.487 -1.994 -5.897 1.00 0.00 C ATOM 106 N7 DG A 4 7.549 -1.937 -6.801 1.00 0.00 N ATOM 107 C5 DG A 4 7.013 -3.227 -6.768 1.00 0.00 C ATOM 108 C6 DG A 4 5.955 -3.806 -7.522 1.00 0.00 C ATOM 109 O6 DG A 4 5.266 -3.277 -8.391 1.00 0.00 O ATOM 110 N1 DG A 4 5.747 -5.131 -7.167 1.00 0.00 N ATOM 111 C2 DG A 4 6.464 -5.816 -6.208 1.00 0.00 C ATOM 112 N2 DG A 4 6.113 -7.087 -6.016 1.00 0.00 N ATOM 113 N3 DG A 4 7.459 -5.280 -5.496 1.00 0.00 N ATOM 114 C4 DG A 4 7.676 -3.986 -5.830 1.00 0.00 C ATOM 0 H5' DG A 4 10.276 -0.142 -2.117 1.00 0.00 H new ATOM 0 H5'' DG A 4 12.018 -0.308 -2.227 1.00 0.00 H new ATOM 0 H4' DG A 4 11.176 -2.520 -2.050 1.00 0.00 H new ATOM 0 H3' DG A 4 12.201 -1.595 -4.695 1.00 0.00 H new ATOM 0 H2' DG A 4 10.952 -3.107 -5.980 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.430 -4.419 -4.921 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.589 -3.362 -4.323 1.00 0.00 H new ATOM 0 H1' DG A 4 9.381 -4.353 -3.799 1.00 0.00 H new ATOM 0 H8 DG A 4 9.113 -1.146 -5.662 1.00 0.00 H new ATOM 0 H1 DG A 4 5.007 -5.638 -7.653 1.00 0.00 H new ATOM 0 H21 DG A 4 6.602 -7.652 -5.322 1.00 0.00 H new ATOM 0 H22 DG A 4 5.355 -7.495 -6.563 1.00 0.00 H new TER 127 DG A 4