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 -26:sc= 0.0281 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.916 9.741 2.325 1.00 0.00 O ATOM 2 C5' DT A 1 2.205 8.559 1.575 1.00 0.00 C ATOM 3 C4' DT A 1 3.342 7.759 2.205 1.00 0.00 C ATOM 4 O4' DT A 1 3.090 7.544 3.612 1.00 0.00 O ATOM 5 C3' DT A 1 3.490 6.402 1.528 1.00 0.00 C ATOM 6 O3' DT A 1 4.796 6.260 0.960 1.00 0.00 O ATOM 7 C2' DT A 1 3.261 5.368 2.605 1.00 0.00 C ATOM 8 C1' DT A 1 3.070 6.134 3.919 1.00 0.00 C ATOM 9 N1 DT A 1 1.794 5.763 4.552 1.00 0.00 N ATOM 10 C2 DT A 1 1.824 5.350 5.870 1.00 0.00 C ATOM 11 O2 DT A 1 2.869 5.286 6.513 1.00 0.00 O ATOM 12 N3 DT A 1 0.603 5.013 6.426 1.00 0.00 N ATOM 13 C4 DT A 1 -0.623 5.053 5.784 1.00 0.00 C ATOM 14 O4 DT A 1 -1.651 4.729 6.374 1.00 0.00 O ATOM 15 C5 DT A 1 -0.551 5.497 4.410 1.00 0.00 C ATOM 16 C7 DT A 1 -1.829 5.593 3.583 1.00 0.00 C ATOM 17 C6 DT A 1 0.629 5.830 3.849 1.00 0.00 C ATOM 0 H5' DT A 1 2.473 8.831 0.554 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.311 7.938 1.515 1.00 0.00 H new ATOM 0 H4' DT A 1 4.259 8.334 2.075 1.00 0.00 H new ATOM 0 H3' DT A 1 2.777 6.287 0.711 1.00 0.00 H new ATOM 0 H2' DT A 1 2.383 4.762 2.379 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.109 4.687 2.674 1.00 0.00 H new ATOM 0 HO5' DT A 1 2.173 9.605 3.261 1.00 0.00 H new ATOM 0 H1' DT A 1 3.868 5.887 4.620 1.00 0.00 H new ATOM 0 H3 DT A 1 0.606 4.707 7.399 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.724 6.384 2.841 1.00 0.00 H new ATOM 0 H72 DT A 1 -2.008 4.644 3.078 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.670 5.820 4.238 1.00 0.00 H new ATOM 0 H6 DT A 1 0.651 6.157 2.820 1.00 0.00 H new ATOM 31 P DA A 2 6.108 6.597 1.831 1.00 0.00 P ATOM 32 OP1 DA A 2 5.676 6.964 3.198 1.00 0.00 O ATOM 33 OP2 DA A 2 6.956 7.525 1.050 1.00 0.00 O ATOM 34 O5' DA A 2 6.856 5.173 1.906 1.00 0.00 O ATOM 35 C5' DA A 2 7.632 4.823 3.055 1.00 0.00 C ATOM 36 C4' DA A 2 7.457 3.353 3.424 1.00 0.00 C ATOM 37 O4' DA A 2 6.055 3.001 3.471 1.00 0.00 O ATOM 38 C3' DA A 2 8.141 2.452 2.402 1.00 0.00 C ATOM 39 O3' DA A 2 9.121 1.622 3.032 1.00 0.00 O ATOM 40 C2' DA A 2 7.042 1.618 1.794 1.00 0.00 C ATOM 41 C1' DA A 2 5.795 1.867 2.619 1.00 0.00 C ATOM 42 N9 DA A 2 4.604 2.100 1.773 1.00 0.00 N ATOM 43 C8 DA A 2 4.498 2.628 0.527 1.00 0.00 C ATOM 44 N7 DA A 2 3.316 2.719 0.016 1.00 0.00 N ATOM 45 C5 DA A 2 2.525 2.189 1.038 1.00 0.00 C ATOM 46 C6 DA A 2 1.146 1.984 1.160 1.00 0.00 C ATOM 47 N6 DA A 2 0.275 2.302 0.203 1.00 0.00 N ATOM 48 N1 DA A 2 0.700 1.439 2.306 1.00 0.00 N ATOM 49 C2 DA A 2 1.555 1.113 3.276 1.00 0.00 C ATOM 50 N3 DA A 2 2.877 1.263 3.267 1.00 0.00 N ATOM 51 C4 DA A 2 3.300 1.810 2.110 1.00 0.00 C ATOM 0 H5' DA A 2 7.337 5.448 3.898 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.685 5.027 2.860 1.00 0.00 H new ATOM 0 H4' DA A 2 7.910 3.209 4.405 1.00 0.00 H new ATOM 0 H3' DA A 2 8.668 3.032 1.645 1.00 0.00 H new ATOM 0 H2' DA A 2 6.878 1.895 0.753 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.308 0.561 1.805 1.00 0.00 H new ATOM 0 H1' DA A 2 5.570 0.982 3.215 1.00 0.00 H new ATOM 0 H8 DA A 2 5.370 2.960 -0.017 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.721 2.132 0.343 1.00 0.00 H new ATOM 0 H62 DA A 2 0.604 2.716 -0.669 1.00 0.00 H new ATOM 0 H2 DA A 2 1.127 0.679 4.168 1.00 0.00 H new ATOM 63 P DC A 3 10.503 1.277 2.281 1.00 0.00 P ATOM 64 OP1 DC A 3 11.604 1.385 3.265 1.00 0.00 O ATOM 65 OP2 DC A 3 10.556 2.058 1.025 1.00 0.00 O ATOM 66 O5' DC A 3 10.316 -0.276 1.902 1.00 0.00 O ATOM 67 C5' DC A 3 9.717 -1.183 2.831 1.00 0.00 C ATOM 68 C4' DC A 3 8.859 -2.228 2.122 1.00 0.00 C ATOM 69 O4' DC A 3 7.704 -1.608 1.511 1.00 0.00 O ATOM 70 C3' DC A 3 9.657 -2.934 1.033 1.00 0.00 C ATOM 71 O3' DC A 3 9.834 -4.319 1.348 1.00 0.00 O ATOM 72 C2' DC A 3 8.859 -2.771 -0.239 1.00 0.00 C ATOM 73 C1' DC A 3 7.633 -1.940 0.108 1.00 0.00 C ATOM 74 N1 DC A 3 7.568 -0.724 -0.721 1.00 0.00 N ATOM 75 C2 DC A 3 6.359 -0.412 -1.323 1.00 0.00 C ATOM 76 O2 DC A 3 5.376 -1.128 -1.143 1.00 0.00 O ATOM 77 N3 DC A 3 6.299 0.700 -2.108 1.00 0.00 N ATOM 78 C4 DC A 3 7.381 1.469 -2.292 1.00 0.00 C ATOM 79 N4 DC A 3 7.291 2.549 -3.069 1.00 0.00 N ATOM 80 C5 DC A 3 8.627 1.146 -1.669 1.00 0.00 C ATOM 81 C6 DC A 3 8.668 0.044 -0.894 1.00 0.00 C ATOM 0 H5' DC A 3 9.103 -0.627 3.539 1.00 0.00 H new ATOM 0 H5'' DC A 3 10.496 -1.681 3.408 1.00 0.00 H new ATOM 0 H4' DC A 3 8.539 -2.952 2.872 1.00 0.00 H new ATOM 0 H3' DC A 3 10.655 -2.508 0.933 1.00 0.00 H new ATOM 0 H2' DC A 3 9.454 -2.278 -1.007 1.00 0.00 H new ATOM 0 H2'' DC A 3 8.566 -3.742 -0.638 1.00 0.00 H new ATOM 0 H1' DC A 3 6.726 -2.509 -0.095 1.00 0.00 H new ATOM 0 H41 DC A 3 8.108 3.141 -3.216 1.00 0.00 H new ATOM 0 H42 DC A 3 6.405 2.783 -3.517 1.00 0.00 H new ATOM 0 H5 DC A 3 9.502 1.762 -1.814 1.00 0.00 H new ATOM 0 H6 DC A 3 9.591 -0.229 -0.405 1.00 0.00 H new ATOM 93 P DG A 4 8.570 -5.315 1.398 1.00 0.00 P ATOM 94 OP1 DG A 4 7.336 -4.498 1.440 1.00 0.00 O ATOM 95 OP2 DG A 4 8.819 -6.327 2.449 1.00 0.00 O ATOM 96 O5' DG A 4 8.641 -6.048 -0.034 1.00 0.00 O ATOM 97 C5' DG A 4 7.445 -6.488 -0.684 1.00 0.00 C ATOM 98 C4' DG A 4 7.753 -7.392 -1.875 1.00 0.00 C ATOM 99 O4' DG A 4 8.209 -6.613 -3.001 1.00 0.00 O ATOM 100 C3' DG A 4 8.834 -8.405 -1.523 1.00 0.00 C ATOM 101 O3' DG A 4 8.307 -9.736 -1.520 1.00 0.00 O ATOM 102 C2' DG A 4 9.902 -8.252 -2.572 1.00 0.00 C ATOM 103 C1' DG A 4 9.468 -7.117 -3.483 1.00 0.00 C ATOM 104 N9 DG A 4 10.474 -6.056 -3.517 1.00 0.00 N ATOM 105 C8 DG A 4 11.189 -5.560 -2.506 1.00 0.00 C ATOM 106 N7 DG A 4 12.031 -4.615 -2.761 1.00 0.00 N ATOM 107 C5 DG A 4 11.856 -4.454 -4.139 1.00 0.00 C ATOM 108 C6 DG A 4 12.493 -3.561 -5.042 1.00 0.00 C ATOM 109 O6 DG A 4 13.355 -2.719 -4.801 1.00 0.00 O ATOM 110 N1 DG A 4 12.024 -3.728 -6.339 1.00 0.00 N ATOM 111 C2 DG A 4 11.060 -4.640 -6.726 1.00 0.00 C ATOM 112 N2 DG A 4 10.741 -4.647 -8.020 1.00 0.00 N ATOM 113 N3 DG A 4 10.456 -5.484 -5.882 1.00 0.00 N ATOM 114 C4 DG A 4 10.898 -5.338 -4.612 1.00 0.00 C ATOM 0 H5' DG A 4 6.874 -5.623 -1.021 1.00 0.00 H new ATOM 0 H5'' DG A 4 6.819 -7.025 0.029 1.00 0.00 H new ATOM 0 H4' DG A 4 6.832 -7.914 -2.133 1.00 0.00 H new ATOM 0 H3' DG A 4 9.232 -8.229 -0.523 1.00 0.00 H new ATOM 0 H2' DG A 4 10.865 -8.031 -2.113 1.00 0.00 H new ATOM 0 H2'' DG A 4 10.023 -9.176 -3.137 1.00 0.00 H new ATOM 0 HO3' DG A 4 9.020 -10.369 -1.293 1.00 0.00 H new ATOM 0 H1' DG A 4 9.357 -7.484 -4.503 1.00 0.00 H new ATOM 0 H8 DG A 4 11.067 -5.938 -1.502 1.00 0.00 H new ATOM 0 H1 DG A 4 12.423 -3.130 -7.063 1.00 0.00 H new ATOM 0 H21 DG A 4 10.036 -5.297 -8.368 1.00 0.00 H new ATOM 0 H22 DG A 4 11.202 -4.002 -8.662 1.00 0.00 H new TER 127 DG A 4