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= 0.0141 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.950 11.642 3.547 1.00 0.00 O ATOM 2 C5' DT A 1 2.834 10.238 3.297 1.00 0.00 C ATOM 3 C4' DT A 1 3.543 9.838 2.004 1.00 0.00 C ATOM 4 O4' DT A 1 4.908 10.252 2.065 1.00 0.00 O ATOM 5 C3' DT A 1 3.499 8.321 1.883 1.00 0.00 C ATOM 6 O3' DT A 1 2.773 7.983 0.698 1.00 0.00 O ATOM 7 C2' DT A 1 4.975 7.875 1.709 1.00 0.00 C ATOM 8 C1' DT A 1 5.776 9.222 1.587 1.00 0.00 C ATOM 9 N1 DT A 1 6.955 9.168 2.426 1.00 0.00 N ATOM 10 C2 DT A 1 8.204 9.033 1.857 1.00 0.00 C ATOM 11 O2 DT A 1 8.370 8.939 0.643 1.00 0.00 O ATOM 12 N3 DT A 1 9.262 9.011 2.749 1.00 0.00 N ATOM 13 C4 DT A 1 9.160 9.112 4.130 1.00 0.00 C ATOM 14 O4 DT A 1 10.163 9.083 4.840 1.00 0.00 O ATOM 15 C5 DT A 1 7.798 9.250 4.603 1.00 0.00 C ATOM 16 C7 DT A 1 7.527 9.387 6.098 1.00 0.00 C ATOM 17 C6 DT A 1 6.771 9.269 3.733 1.00 0.00 C ATOM 0 H5' DT A 1 1.781 9.964 3.235 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.259 9.682 4.133 1.00 0.00 H new ATOM 0 H4' DT A 1 3.054 10.307 1.150 1.00 0.00 H new ATOM 0 H3' DT A 1 3.027 7.848 2.744 1.00 0.00 H new ATOM 0 H2' DT A 1 5.315 7.286 2.560 1.00 0.00 H new ATOM 0 H2'' DT A 1 5.101 7.255 0.821 1.00 0.00 H new ATOM 0 HO5' DT A 1 3.756 11.987 3.109 1.00 0.00 H new ATOM 0 H1' DT A 1 6.090 9.402 0.559 1.00 0.00 H new ATOM 0 H3 DT A 1 10.199 8.912 2.358 1.00 0.00 H new ATOM 0 H71 DT A 1 6.627 9.982 6.252 1.00 0.00 H new ATOM 0 H72 DT A 1 7.387 8.398 6.534 1.00 0.00 H new ATOM 0 H73 DT A 1 8.373 9.878 6.578 1.00 0.00 H new ATOM 0 H6 DT A 1 5.765 9.370 4.113 1.00 0.00 H new ATOM 31 P DA A 2 1.753 6.738 0.693 1.00 0.00 P ATOM 32 OP1 DA A 2 0.544 7.132 -0.064 1.00 0.00 O ATOM 33 OP2 DA A 2 1.626 6.237 2.080 1.00 0.00 O ATOM 34 O5' DA A 2 2.554 5.643 -0.168 1.00 0.00 O ATOM 35 C5' DA A 2 3.574 6.050 -1.083 1.00 0.00 C ATOM 36 C4' DA A 2 4.877 5.278 -0.854 1.00 0.00 C ATOM 37 O4' DA A 2 5.373 5.535 0.454 1.00 0.00 O ATOM 38 C3' DA A 2 4.603 3.826 -0.989 1.00 0.00 C ATOM 39 O3' DA A 2 5.399 3.287 -2.024 1.00 0.00 O ATOM 40 C2' DA A 2 4.984 3.167 0.321 1.00 0.00 C ATOM 41 C1' DA A 2 5.470 4.324 1.208 1.00 0.00 C ATOM 42 N9 DA A 2 4.652 4.390 2.389 1.00 0.00 N ATOM 43 C8 DA A 2 3.324 4.388 2.434 1.00 0.00 C ATOM 44 N7 DA A 2 2.818 4.427 3.638 1.00 0.00 N ATOM 45 C5 DA A 2 3.957 4.455 4.449 1.00 0.00 C ATOM 46 C6 DA A 2 4.148 4.497 5.839 1.00 0.00 C ATOM 47 N6 DA A 2 3.145 4.524 6.717 1.00 0.00 N ATOM 48 N1 DA A 2 5.420 4.511 6.281 1.00 0.00 N ATOM 49 C2 DA A 2 6.413 4.483 5.395 1.00 0.00 C ATOM 50 N3 DA A 2 6.355 4.444 4.083 1.00 0.00 N ATOM 51 C4 DA A 2 5.079 4.432 3.676 1.00 0.00 C ATOM 0 H5' DA A 2 3.759 7.118 -0.971 1.00 0.00 H new ATOM 0 H5'' DA A 2 3.231 5.891 -2.105 1.00 0.00 H new ATOM 0 H4' DA A 2 5.618 5.595 -1.587 1.00 0.00 H new ATOM 0 H3' DA A 2 3.552 3.656 -1.223 1.00 0.00 H new ATOM 0 H2' DA A 2 4.133 2.654 0.769 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.766 2.422 0.177 1.00 0.00 H new ATOM 0 H1' DA A 2 6.505 4.172 1.516 1.00 0.00 H new ATOM 0 H8 DA A 2 2.711 4.357 1.545 1.00 0.00 H new ATOM 0 H61 DA A 2 3.343 4.554 7.717 1.00 0.00 H new ATOM 0 H62 DA A 2 2.179 4.514 6.389 1.00 0.00 H new ATOM 0 H2 DA A 2 7.408 4.494 5.814 1.00 0.00 H new ATOM 63 P DC A 3 5.435 3.881 -3.519 1.00 0.00 P ATOM 64 OP1 DC A 3 5.473 5.359 -3.451 1.00 0.00 O ATOM 65 OP2 DC A 3 4.422 3.183 -4.341 1.00 0.00 O ATOM 66 O5' DC A 3 6.882 3.340 -3.907 1.00 0.00 O ATOM 67 C5' DC A 3 7.772 3.178 -2.810 1.00 0.00 C ATOM 68 C4' DC A 3 7.743 1.770 -2.204 1.00 0.00 C ATOM 69 O4' DC A 3 6.740 1.701 -1.193 1.00 0.00 O ATOM 70 C3' DC A 3 7.395 0.771 -3.275 1.00 0.00 C ATOM 71 O3' DC A 3 8.586 0.122 -3.722 1.00 0.00 O ATOM 72 C2' DC A 3 6.499 -0.257 -2.548 1.00 0.00 C ATOM 73 C1' DC A 3 6.097 0.424 -1.211 1.00 0.00 C ATOM 74 N1 DC A 3 4.649 0.607 -1.171 1.00 0.00 N ATOM 75 C2 DC A 3 3.922 0.108 -0.104 1.00 0.00 C ATOM 76 O2 DC A 3 4.479 -0.536 0.782 1.00 0.00 O ATOM 77 N3 DC A 3 2.579 0.359 -0.082 1.00 0.00 N ATOM 78 C4 DC A 3 2.003 1.069 -1.070 1.00 0.00 C ATOM 79 N4 DC A 3 0.691 1.306 -1.031 1.00 0.00 N ATOM 80 C5 DC A 3 2.788 1.569 -2.157 1.00 0.00 C ATOM 81 C6 DC A 3 4.071 1.307 -2.153 1.00 0.00 C ATOM 0 H5' DC A 3 7.519 3.903 -2.037 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.787 3.403 -3.139 1.00 0.00 H new ATOM 0 H4' DC A 3 8.722 1.549 -1.779 1.00 0.00 H new ATOM 0 H3' DC A 3 6.912 1.225 -4.140 1.00 0.00 H new ATOM 0 H2' DC A 3 5.620 -0.504 -3.144 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.035 -1.189 -2.369 1.00 0.00 H new ATOM 0 H1' DC A 3 6.393 -0.181 -0.354 1.00 0.00 H new ATOM 0 H41 DC A 3 0.247 1.843 -1.776 1.00 0.00 H new ATOM 0 H42 DC A 3 0.131 0.950 -0.256 1.00 0.00 H new ATOM 0 H5 DC A 3 2.338 2.143 -2.953 1.00 0.00 H new ATOM 0 H6 DC A 3 4.681 1.667 -2.968 1.00 0.00 H new ATOM 93 P DG A 4 9.662 0.904 -4.631 1.00 0.00 P ATOM 94 OP1 DG A 4 9.628 2.340 -4.280 1.00 0.00 O ATOM 95 OP2 DG A 4 9.483 0.478 -6.038 1.00 0.00 O ATOM 96 O5' DG A 4 11.038 0.286 -4.088 1.00 0.00 O ATOM 97 C5' DG A 4 11.059 -0.354 -2.814 1.00 0.00 C ATOM 98 C4' DG A 4 10.933 -1.872 -2.938 1.00 0.00 C ATOM 99 O4' DG A 4 9.600 -2.235 -3.254 1.00 0.00 O ATOM 100 C3' DG A 4 11.831 -2.356 -4.057 1.00 0.00 C ATOM 101 O3' DG A 4 13.024 -2.945 -3.529 1.00 0.00 O ATOM 102 C2' DG A 4 10.988 -3.409 -4.799 1.00 0.00 C ATOM 103 C1' DG A 4 9.603 -3.371 -4.117 1.00 0.00 C ATOM 104 N9 DG A 4 8.584 -3.202 -5.110 1.00 0.00 N ATOM 105 C8 DG A 4 8.434 -2.111 -5.822 1.00 0.00 C ATOM 106 N7 DG A 4 7.453 -2.133 -6.679 1.00 0.00 N ATOM 107 C5 DG A 4 6.905 -3.404 -6.489 1.00 0.00 C ATOM 108 C6 DG A 4 5.804 -4.039 -7.125 1.00 0.00 C ATOM 109 O6 DG A 4 5.076 -3.590 -8.007 1.00 0.00 O ATOM 110 N1 DG A 4 5.600 -5.319 -6.627 1.00 0.00 N ATOM 111 C2 DG A 4 6.360 -5.913 -5.641 1.00 0.00 C ATOM 112 N2 DG A 4 6.004 -7.151 -5.298 1.00 0.00 N ATOM 113 N3 DG A 4 7.395 -5.323 -5.038 1.00 0.00 N ATOM 114 C4 DG A 4 7.607 -4.074 -5.514 1.00 0.00 C ATOM 0 H5' DG A 4 10.243 0.029 -2.201 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.987 -0.107 -2.299 1.00 0.00 H new ATOM 0 H4' DG A 4 11.219 -2.323 -1.988 1.00 0.00 H new ATOM 0 H3' DG A 4 12.152 -1.545 -4.711 1.00 0.00 H new ATOM 0 H2' DG A 4 10.911 -3.175 -5.861 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.438 -4.399 -4.723 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.591 -3.253 -4.267 1.00 0.00 H new ATOM 0 H1' DG A 4 9.413 -4.293 -3.568 1.00 0.00 H new ATOM 0 H8 DG A 4 9.080 -1.253 -5.706 1.00 0.00 H new ATOM 0 H1 DG A 4 4.830 -5.861 -7.020 1.00 0.00 H new ATOM 0 H21 DG A 4 6.523 -7.649 -4.575 1.00 0.00 H new ATOM 0 H22 DG A 4 5.212 -7.600 -5.758 1.00 0.00 H new TER 127 DG A 4