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= -0.121 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.542 9.366 3.876 1.00 0.00 O ATOM 2 C5' DT A 1 2.739 10.101 3.606 1.00 0.00 C ATOM 3 C4' DT A 1 3.316 9.750 2.236 1.00 0.00 C ATOM 4 O4' DT A 1 4.668 10.210 2.162 1.00 0.00 O ATOM 5 C3' DT A 1 3.306 8.235 2.082 1.00 0.00 C ATOM 6 O3' DT A 1 2.500 7.906 0.949 1.00 0.00 O ATOM 7 C2' DT A 1 4.775 7.837 1.782 1.00 0.00 C ATOM 8 C1' DT A 1 5.525 9.207 1.612 1.00 0.00 C ATOM 9 N1 DT A 1 6.765 9.181 2.362 1.00 0.00 N ATOM 10 C2 DT A 1 7.971 9.092 1.699 1.00 0.00 C ATOM 11 O2 DT A 1 8.048 9.022 0.475 1.00 0.00 O ATOM 12 N3 DT A 1 9.092 9.088 2.511 1.00 0.00 N ATOM 13 C4 DT A 1 9.091 9.165 3.897 1.00 0.00 C ATOM 14 O4 DT A 1 10.145 9.154 4.529 1.00 0.00 O ATOM 15 C5 DT A 1 7.765 9.255 4.472 1.00 0.00 C ATOM 16 C7 DT A 1 7.603 9.361 5.985 1.00 0.00 C ATOM 17 C6 DT A 1 6.676 9.257 3.680 1.00 0.00 C ATOM 0 H5' DT A 1 3.479 9.890 4.378 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.529 11.170 3.650 1.00 0.00 H new ATOM 0 H4' DT A 1 2.723 10.218 1.450 1.00 0.00 H new ATOM 0 H3' DT A 1 2.917 7.728 2.965 1.00 0.00 H new ATOM 0 H2' DT A 1 5.201 7.249 2.595 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.846 7.231 0.879 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.199 9.612 4.760 1.00 0.00 H new ATOM 0 H1' DT A 1 5.755 9.402 0.564 1.00 0.00 H new ATOM 0 H3 DT A 1 9.999 9.023 2.050 1.00 0.00 H new ATOM 0 H71 DT A 1 6.700 9.927 6.216 1.00 0.00 H new ATOM 0 H72 DT A 1 7.524 8.362 6.413 1.00 0.00 H new ATOM 0 H73 DT A 1 8.469 9.870 6.409 1.00 0.00 H new ATOM 0 H6 DT A 1 5.699 9.323 4.135 1.00 0.00 H new ATOM 31 P DA A 2 2.863 8.492 -0.505 1.00 0.00 P ATOM 32 OP1 DA A 2 3.662 9.725 -0.324 1.00 0.00 O ATOM 33 OP2 DA A 2 1.625 8.526 -1.314 1.00 0.00 O ATOM 34 O5' DA A 2 3.823 7.349 -1.101 1.00 0.00 O ATOM 35 C5' DA A 2 3.535 5.971 -0.854 1.00 0.00 C ATOM 36 C4' DA A 2 4.818 5.152 -0.676 1.00 0.00 C ATOM 37 O4' DA A 2 5.368 5.385 0.616 1.00 0.00 O ATOM 38 C3' DA A 2 4.496 3.709 -0.809 1.00 0.00 C ATOM 39 O3' DA A 2 5.231 3.156 -1.884 1.00 0.00 O ATOM 40 C2' DA A 2 4.917 3.027 0.477 1.00 0.00 C ATOM 41 C1' DA A 2 5.456 4.165 1.358 1.00 0.00 C ATOM 42 N9 DA A 2 4.678 4.250 2.565 1.00 0.00 N ATOM 43 C8 DA A 2 3.351 4.253 2.660 1.00 0.00 C ATOM 44 N7 DA A 2 2.891 4.321 3.880 1.00 0.00 N ATOM 45 C5 DA A 2 4.057 4.364 4.648 1.00 0.00 C ATOM 46 C6 DA A 2 4.299 4.441 6.029 1.00 0.00 C ATOM 47 N6 DA A 2 3.328 4.492 6.940 1.00 0.00 N ATOM 48 N1 DA A 2 5.586 4.462 6.424 1.00 0.00 N ATOM 49 C2 DA A 2 6.546 4.411 5.504 1.00 0.00 C ATOM 50 N3 DA A 2 6.441 4.340 4.197 1.00 0.00 N ATOM 51 C4 DA A 2 5.151 4.321 3.836 1.00 0.00 C ATOM 0 H5' DA A 2 2.955 5.565 -1.683 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.918 5.882 0.040 1.00 0.00 H new ATOM 0 H4' DA A 2 5.541 5.449 -1.436 1.00 0.00 H new ATOM 0 H3' DA A 2 3.431 3.571 -0.996 1.00 0.00 H new ATOM 0 H2' DA A 2 4.076 2.522 0.952 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.681 2.271 0.294 1.00 0.00 H new ATOM 0 H1' DA A 2 6.494 3.978 1.633 1.00 0.00 H new ATOM 0 H8 DA A 2 2.705 4.203 1.796 1.00 0.00 H new ATOM 0 H61 DA A 2 3.561 4.547 7.931 1.00 0.00 H new ATOM 0 H62 DA A 2 2.351 4.476 6.646 1.00 0.00 H new ATOM 0 H2 DA A 2 7.556 4.431 5.887 1.00 0.00 H new ATOM 63 P DC A 3 5.238 3.781 -3.368 1.00 0.00 P ATOM 64 OP1 DC A 3 5.315 5.256 -3.271 1.00 0.00 O ATOM 65 OP2 DC A 3 4.183 3.126 -4.173 1.00 0.00 O ATOM 66 O5' DC A 3 6.658 3.215 -3.813 1.00 0.00 O ATOM 67 C5' DC A 3 7.581 3.007 -2.750 1.00 0.00 C ATOM 68 C4' DC A 3 7.530 1.590 -2.167 1.00 0.00 C ATOM 69 O4' DC A 3 6.564 1.531 -1.121 1.00 0.00 O ATOM 70 C3' DC A 3 7.110 0.623 -3.243 1.00 0.00 C ATOM 71 O3' DC A 3 8.262 -0.043 -3.755 1.00 0.00 O ATOM 72 C2' DC A 3 6.218 -0.397 -2.497 1.00 0.00 C ATOM 73 C1' DC A 3 5.892 0.270 -1.132 1.00 0.00 C ATOM 74 N1 DC A 3 4.452 0.486 -1.027 1.00 0.00 N ATOM 75 C2 DC A 3 3.760 -0.020 0.060 1.00 0.00 C ATOM 76 O2 DC A 3 4.339 -0.692 0.910 1.00 0.00 O ATOM 77 N3 DC A 3 2.425 0.258 0.143 1.00 0.00 N ATOM 78 C4 DC A 3 1.824 1.000 -0.806 1.00 0.00 C ATOM 79 N4 DC A 3 0.520 1.263 -0.709 1.00 0.00 N ATOM 80 C5 DC A 3 2.574 1.505 -1.915 1.00 0.00 C ATOM 81 C6 DC A 3 3.850 1.216 -1.970 1.00 0.00 C ATOM 0 H5' DC A 3 7.377 3.726 -1.956 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.590 3.207 -3.111 1.00 0.00 H new ATOM 0 H4' DC A 3 8.517 1.333 -1.782 1.00 0.00 H new ATOM 0 H3' DC A 3 6.602 1.106 -4.078 1.00 0.00 H new ATOM 0 H2' DC A 3 5.308 -0.610 -3.059 1.00 0.00 H new ATOM 0 H2'' DC A 3 6.736 -1.346 -2.358 1.00 0.00 H new ATOM 0 H1' DC A 3 6.211 -0.357 -0.299 1.00 0.00 H new ATOM 0 H41 DC A 3 0.058 1.825 -1.425 1.00 0.00 H new ATOM 0 H42 DC A 3 -0.016 0.903 0.081 1.00 0.00 H new ATOM 0 H5 DC A 3 2.104 2.104 -2.681 1.00 0.00 H new ATOM 0 H6 DC A 3 4.434 1.579 -2.803 1.00 0.00 H new ATOM 93 P DG A 4 9.264 0.715 -4.763 1.00 0.00 P ATOM 94 OP1 DG A 4 9.202 2.167 -4.486 1.00 0.00 O ATOM 95 OP2 DG A 4 9.015 0.210 -6.133 1.00 0.00 O ATOM 96 O5' DG A 4 10.687 0.166 -4.273 1.00 0.00 O ATOM 97 C5' DG A 4 10.783 -0.519 -3.025 1.00 0.00 C ATOM 98 C4' DG A 4 10.756 -2.038 -3.209 1.00 0.00 C ATOM 99 O4' DG A 4 9.437 -2.490 -3.465 1.00 0.00 O ATOM 100 C3' DG A 4 11.615 -2.406 -4.400 1.00 0.00 C ATOM 101 O3' DG A 4 12.881 -2.920 -3.971 1.00 0.00 O ATOM 102 C2' DG A 4 10.810 -3.494 -5.135 1.00 0.00 C ATOM 103 C1' DG A 4 9.477 -3.597 -4.366 1.00 0.00 C ATOM 104 N9 DG A 4 8.391 -3.482 -5.291 1.00 0.00 N ATOM 105 C8 DG A 4 8.088 -2.373 -5.917 1.00 0.00 C ATOM 106 N7 DG A 4 7.075 -2.449 -6.732 1.00 0.00 N ATOM 107 C5 DG A 4 6.680 -3.784 -6.609 1.00 0.00 C ATOM 108 C6 DG A 4 5.626 -4.498 -7.243 1.00 0.00 C ATOM 109 O6 DG A 4 4.811 -4.077 -8.061 1.00 0.00 O ATOM 110 N1 DG A 4 5.588 -5.822 -6.828 1.00 0.00 N ATOM 111 C2 DG A 4 6.455 -6.388 -5.916 1.00 0.00 C ATOM 112 N2 DG A 4 6.256 -7.678 -5.648 1.00 0.00 N ATOM 113 N3 DG A 4 7.448 -5.725 -5.316 1.00 0.00 N ATOM 114 C4 DG A 4 7.497 -4.432 -5.711 1.00 0.00 C ATOM 0 H5' DG A 4 9.959 -0.216 -2.379 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.705 -0.230 -2.521 1.00 0.00 H new ATOM 0 H4' DG A 4 11.128 -2.502 -2.296 1.00 0.00 H new ATOM 0 H3' DG A 4 11.830 -1.547 -5.036 1.00 0.00 H new ATOM 0 H2' DG A 4 10.644 -3.224 -6.178 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.341 -4.446 -5.133 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.422 -3.154 -4.754 1.00 0.00 H new ATOM 0 H1' DG A 4 9.397 -4.547 -3.837 1.00 0.00 H new ATOM 0 H8 DG A 4 8.641 -1.457 -5.768 1.00 0.00 H new ATOM 0 H1 DG A 4 4.865 -6.421 -7.227 1.00 0.00 H new ATOM 0 H21 DG A 4 6.861 -8.160 -4.983 1.00 0.00 H new ATOM 0 H22 DG A 4 5.499 -8.184 -6.108 1.00 0.00 H new TER 127 DG A 4