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= -0.285 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.796 7.935 0.638 1.00 0.00 O ATOM 2 C5' DT A 1 2.853 8.731 1.180 1.00 0.00 C ATOM 3 C4' DT A 1 3.855 7.880 1.955 1.00 0.00 C ATOM 4 O4' DT A 1 3.384 7.640 3.300 1.00 0.00 O ATOM 5 C3' DT A 1 4.069 6.536 1.269 1.00 0.00 C ATOM 6 O3' DT A 1 5.435 6.381 0.871 1.00 0.00 O ATOM 7 C2' DT A 1 3.684 5.483 2.283 1.00 0.00 C ATOM 8 C1' DT A 1 3.312 6.224 3.571 1.00 0.00 C ATOM 9 N1 DT A 1 1.957 5.851 4.007 1.00 0.00 N ATOM 10 C2 DT A 1 1.796 5.403 5.304 1.00 0.00 C ATOM 11 O2 DT A 1 2.738 5.312 6.088 1.00 0.00 O ATOM 12 N3 DT A 1 0.506 5.062 5.670 1.00 0.00 N ATOM 13 C4 DT A 1 -0.615 5.131 4.861 1.00 0.00 C ATOM 14 O4 DT A 1 -1.719 4.801 5.289 1.00 0.00 O ATOM 15 C5 DT A 1 -0.344 5.610 3.524 1.00 0.00 C ATOM 16 C7 DT A 1 -1.490 5.737 2.525 1.00 0.00 C ATOM 17 C6 DT A 1 0.905 5.948 3.147 1.00 0.00 C ATOM 0 H5' DT A 1 2.435 9.492 1.839 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.366 9.254 0.373 1.00 0.00 H new ATOM 0 H4' DT A 1 4.797 8.428 1.985 1.00 0.00 H new ATOM 0 H3' DT A 1 3.468 6.453 0.363 1.00 0.00 H new ATOM 0 H2' DT A 1 2.845 4.888 1.923 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.511 4.794 2.458 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.171 8.510 0.149 1.00 0.00 H new ATOM 0 H1' DT A 1 4.000 5.957 4.373 1.00 0.00 H new ATOM 0 H3 DT A 1 0.368 4.729 6.624 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.276 6.546 1.827 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.598 4.802 1.975 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.416 5.953 3.059 1.00 0.00 H new ATOM 0 H6 DT A 1 1.076 6.303 2.142 1.00 0.00 H new ATOM 31 P DA A 2 6.625 6.592 1.934 1.00 0.00 P ATOM 32 OP1 DA A 2 6.022 6.852 3.260 1.00 0.00 O ATOM 33 OP2 DA A 2 7.592 7.556 1.361 1.00 0.00 O ATOM 34 O5' DA A 2 7.323 5.141 1.972 1.00 0.00 O ATOM 35 C5' DA A 2 7.870 4.631 3.191 1.00 0.00 C ATOM 36 C4' DA A 2 7.321 3.245 3.515 1.00 0.00 C ATOM 37 O4' DA A 2 5.900 3.183 3.249 1.00 0.00 O ATOM 38 C3' DA A 2 8.010 2.179 2.671 1.00 0.00 C ATOM 39 O3' DA A 2 8.595 1.174 3.505 1.00 0.00 O ATOM 40 C2' DA A 2 6.929 1.591 1.801 1.00 0.00 C ATOM 41 C1' DA A 2 5.608 2.094 2.349 1.00 0.00 C ATOM 42 N9 DA A 2 4.684 2.519 1.276 1.00 0.00 N ATOM 43 C8 DA A 2 4.941 3.045 0.051 1.00 0.00 C ATOM 44 N7 DA A 2 3.931 3.328 -0.701 1.00 0.00 N ATOM 45 C5 DA A 2 2.859 2.948 0.111 1.00 0.00 C ATOM 46 C6 DA A 2 1.472 2.978 -0.075 1.00 0.00 C ATOM 47 N6 DA A 2 0.896 3.428 -1.189 1.00 0.00 N ATOM 48 N1 DA A 2 0.703 2.527 0.932 1.00 0.00 N ATOM 49 C2 DA A 2 1.260 2.072 2.055 1.00 0.00 C ATOM 50 N3 DA A 2 2.558 1.998 2.336 1.00 0.00 N ATOM 51 C4 DA A 2 3.308 2.456 1.314 1.00 0.00 C ATOM 0 H5' DA A 2 7.640 5.315 4.008 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.956 4.584 3.112 1.00 0.00 H new ATOM 0 H4' DA A 2 7.510 3.060 4.572 1.00 0.00 H new ATOM 0 H3' DA A 2 8.821 2.598 2.075 1.00 0.00 H new ATOM 0 H2' DA A 2 7.059 1.896 0.763 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.966 0.502 1.820 1.00 0.00 H new ATOM 0 H1' DA A 2 5.098 1.287 2.875 1.00 0.00 H new ATOM 0 H8 DA A 2 5.953 3.220 -0.282 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.121 3.428 -1.273 1.00 0.00 H new ATOM 0 H62 DA A 2 1.472 3.772 -1.957 1.00 0.00 H new ATOM 0 H2 DA A 2 0.582 1.725 2.821 1.00 0.00 H new ATOM 63 P DC A 3 9.967 0.452 3.073 1.00 0.00 P ATOM 64 OP1 DC A 3 10.792 0.260 4.287 1.00 0.00 O ATOM 65 OP2 DC A 3 10.525 1.174 1.908 1.00 0.00 O ATOM 66 O5' DC A 3 9.460 -0.992 2.575 1.00 0.00 O ATOM 67 C5' DC A 3 8.317 -1.608 3.175 1.00 0.00 C ATOM 68 C4' DC A 3 7.650 -2.597 2.223 1.00 0.00 C ATOM 69 O4' DC A 3 6.856 -1.900 1.236 1.00 0.00 O ATOM 70 C3' DC A 3 8.695 -3.432 1.494 1.00 0.00 C ATOM 71 O3' DC A 3 8.602 -4.809 1.875 1.00 0.00 O ATOM 72 C2' DC A 3 8.412 -3.258 0.020 1.00 0.00 C ATOM 73 C1' DC A 3 7.222 -2.318 -0.096 1.00 0.00 C ATOM 74 N1 DC A 3 7.544 -1.160 -0.947 1.00 0.00 N ATOM 75 C2 DC A 3 6.646 -0.817 -1.945 1.00 0.00 C ATOM 76 O2 DC A 3 5.606 -1.457 -2.089 1.00 0.00 O ATOM 77 N3 DC A 3 6.950 0.239 -2.749 1.00 0.00 N ATOM 78 C4 DC A 3 8.088 0.926 -2.579 1.00 0.00 C ATOM 79 N4 DC A 3 8.358 1.954 -3.383 1.00 0.00 N ATOM 80 C5 DC A 3 9.013 0.571 -1.547 1.00 0.00 C ATOM 81 C6 DC A 3 8.695 -0.476 -0.759 1.00 0.00 C ATOM 0 H5' DC A 3 7.599 -0.841 3.465 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.617 -2.125 4.086 1.00 0.00 H new ATOM 0 H4' DC A 3 7.011 -3.246 2.822 1.00 0.00 H new ATOM 0 H3' DC A 3 9.706 -3.110 1.743 1.00 0.00 H new ATOM 0 H2' DC A 3 9.281 -2.846 -0.493 1.00 0.00 H new ATOM 0 H2'' DC A 3 8.192 -4.218 -0.446 1.00 0.00 H new ATOM 0 H1' DC A 3 6.384 -2.831 -0.568 1.00 0.00 H new ATOM 0 H41 DC A 3 9.221 2.483 -3.262 1.00 0.00 H new ATOM 0 H42 DC A 3 7.701 2.212 -4.120 1.00 0.00 H new ATOM 0 H5 DC A 3 9.932 1.121 -1.404 1.00 0.00 H new ATOM 0 H6 DC A 3 9.368 -0.772 0.032 1.00 0.00 H new ATOM 93 P DG A 4 7.337 -5.700 1.430 1.00 0.00 P ATOM 94 OP1 DG A 4 6.227 -4.786 1.079 1.00 0.00 O ATOM 95 OP2 DG A 4 7.131 -6.755 2.448 1.00 0.00 O ATOM 96 O5' DG A 4 7.862 -6.399 0.078 1.00 0.00 O ATOM 97 C5' DG A 4 7.163 -7.512 -0.485 1.00 0.00 C ATOM 98 C4' DG A 4 7.750 -7.916 -1.834 1.00 0.00 C ATOM 99 O4' DG A 4 8.216 -6.756 -2.554 1.00 0.00 O ATOM 100 C3' DG A 4 8.922 -8.871 -1.655 1.00 0.00 C ATOM 101 O3' DG A 4 8.595 -10.179 -2.134 1.00 0.00 O ATOM 102 C2' DG A 4 10.061 -8.280 -2.441 1.00 0.00 C ATOM 103 C1' DG A 4 9.583 -6.939 -2.971 1.00 0.00 C ATOM 104 N9 DG A 4 10.425 -5.846 -2.483 1.00 0.00 N ATOM 105 C8 DG A 4 10.969 -5.691 -1.273 1.00 0.00 C ATOM 106 N7 DG A 4 11.684 -4.638 -1.059 1.00 0.00 N ATOM 107 C5 DG A 4 11.611 -3.995 -2.299 1.00 0.00 C ATOM 108 C6 DG A 4 12.191 -2.771 -2.728 1.00 0.00 C ATOM 109 O6 DG A 4 12.897 -1.995 -2.088 1.00 0.00 O ATOM 110 N1 DG A 4 11.868 -2.491 -4.050 1.00 0.00 N ATOM 111 C2 DG A 4 11.084 -3.287 -4.863 1.00 0.00 C ATOM 112 N2 DG A 4 10.886 -2.847 -6.106 1.00 0.00 N ATOM 113 N3 DG A 4 10.536 -4.441 -4.466 1.00 0.00 N ATOM 114 C4 DG A 4 10.838 -4.733 -3.181 1.00 0.00 C ATOM 0 H5' DG A 4 6.110 -7.258 -0.607 1.00 0.00 H new ATOM 0 H5'' DG A 4 7.210 -8.357 0.201 1.00 0.00 H new ATOM 0 H4' DG A 4 6.958 -8.410 -2.396 1.00 0.00 H new ATOM 0 H3' DG A 4 9.183 -8.985 -0.603 1.00 0.00 H new ATOM 0 H2' DG A 4 10.941 -8.154 -1.810 1.00 0.00 H new ATOM 0 H2'' DG A 4 10.348 -8.939 -3.260 1.00 0.00 H new ATOM 0 HO3' DG A 4 9.364 -10.774 -2.010 1.00 0.00 H new ATOM 0 H1' DG A 4 9.649 -6.929 -4.059 1.00 0.00 H new ATOM 0 H8 DG A 4 10.815 -6.425 -0.496 1.00 0.00 H new ATOM 0 H1 DG A 4 12.239 -1.630 -4.452 1.00 0.00 H new ATOM 0 H21 DG A 4 10.316 -3.390 -6.755 1.00 0.00 H new ATOM 0 H22 DG A 4 11.304 -1.967 -6.408 1.00 0.00 H new TER 127 DG A 4