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 -28:sc= 0.0923 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.228 9.711 1.420 1.00 0.00 O ATOM 2 C5' DT A 1 2.643 8.522 0.741 1.00 0.00 C ATOM 3 C4' DT A 1 3.725 7.781 1.521 1.00 0.00 C ATOM 4 O4' DT A 1 3.390 7.725 2.925 1.00 0.00 O ATOM 5 C3' DT A 1 3.884 6.356 1.004 1.00 0.00 C ATOM 6 O3' DT A 1 5.215 6.137 0.524 1.00 0.00 O ATOM 7 C2' DT A 1 3.583 5.450 2.175 1.00 0.00 C ATOM 8 C1' DT A 1 3.343 6.358 3.386 1.00 0.00 C ATOM 9 N1 DT A 1 2.038 6.065 4.000 1.00 0.00 N ATOM 10 C2 DT A 1 2.008 5.792 5.354 1.00 0.00 C ATOM 11 O2 DT A 1 3.025 5.787 6.044 1.00 0.00 O ATOM 12 N3 DT A 1 0.762 5.523 5.889 1.00 0.00 N ATOM 13 C4 DT A 1 -0.436 5.506 5.195 1.00 0.00 C ATOM 14 O4 DT A 1 -1.492 5.253 5.771 1.00 0.00 O ATOM 15 C5 DT A 1 -0.301 5.803 3.786 1.00 0.00 C ATOM 16 C7 DT A 1 -1.542 5.819 2.900 1.00 0.00 C ATOM 17 C6 DT A 1 0.905 6.068 3.245 1.00 0.00 C ATOM 0 H5' DT A 1 3.019 8.780 -0.249 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.784 7.866 0.595 1.00 0.00 H new ATOM 0 H4' DT A 1 4.659 8.326 1.385 1.00 0.00 H new ATOM 0 H3' DT A 1 3.212 6.160 0.168 1.00 0.00 H new ATOM 0 H2' DT A 1 2.706 4.835 1.973 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.414 4.769 2.361 1.00 0.00 H new ATOM 0 HO5' DT A 1 2.359 9.599 2.385 1.00 0.00 H new ATOM 0 H1' DT A 1 4.107 6.188 4.144 1.00 0.00 H new ATOM 0 H3 DT A 1 0.721 5.318 6.887 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.398 6.527 2.084 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.709 4.823 2.490 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.407 6.118 3.491 1.00 0.00 H new ATOM 0 H6 DT A 1 0.974 6.287 2.190 1.00 0.00 H new ATOM 31 P DA A 2 6.485 6.552 1.422 1.00 0.00 P ATOM 32 OP1 DA A 2 5.996 6.953 2.760 1.00 0.00 O ATOM 33 OP2 DA A 2 7.325 7.482 0.635 1.00 0.00 O ATOM 34 O5' DA A 2 7.280 5.160 1.573 1.00 0.00 O ATOM 35 C5' DA A 2 7.912 4.815 2.809 1.00 0.00 C ATOM 36 C4' DA A 2 7.520 3.413 3.266 1.00 0.00 C ATOM 37 O4' DA A 2 6.093 3.216 3.135 1.00 0.00 O ATOM 38 C3' DA A 2 8.226 2.354 2.428 1.00 0.00 C ATOM 39 O3' DA A 2 8.962 1.453 3.262 1.00 0.00 O ATOM 40 C2' DA A 2 7.133 1.627 1.688 1.00 0.00 C ATOM 41 C1' DA A 2 5.821 2.063 2.312 1.00 0.00 C ATOM 42 N9 DA A 2 4.792 2.364 1.292 1.00 0.00 N ATOM 43 C8 DA A 2 4.921 2.829 0.022 1.00 0.00 C ATOM 44 N7 DA A 2 3.839 3.001 -0.662 1.00 0.00 N ATOM 45 C5 DA A 2 2.860 2.605 0.252 1.00 0.00 C ATOM 46 C6 DA A 2 1.465 2.536 0.176 1.00 0.00 C ATOM 47 N6 DA A 2 0.777 2.879 -0.913 1.00 0.00 N ATOM 48 N1 DA A 2 0.805 2.099 1.263 1.00 0.00 N ATOM 49 C2 DA A 2 1.475 1.749 2.363 1.00 0.00 C ATOM 50 N3 DA A 2 2.792 1.775 2.544 1.00 0.00 N ATOM 51 C4 DA A 2 3.431 2.216 1.442 1.00 0.00 C ATOM 0 H5' DA A 2 7.635 5.539 3.575 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.994 4.872 2.694 1.00 0.00 H new ATOM 0 H4' DA A 2 7.816 3.316 4.311 1.00 0.00 H new ATOM 0 H3' DA A 2 8.947 2.800 1.742 1.00 0.00 H new ATOM 0 H2' DA A 2 7.156 1.871 0.626 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.261 0.548 1.770 1.00 0.00 H new ATOM 0 H1' DA A 2 5.414 1.251 2.914 1.00 0.00 H new ATOM 0 H8 DA A 2 5.891 3.047 -0.400 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.241 2.810 -0.916 1.00 0.00 H new ATOM 0 H62 DA A 2 1.268 3.211 -1.743 1.00 0.00 H new ATOM 0 H2 DA A 2 0.882 1.407 3.198 1.00 0.00 H new ATOM 63 P DC A 3 10.368 0.843 2.766 1.00 0.00 P ATOM 64 OP1 DC A 3 11.265 0.737 3.938 1.00 0.00 O ATOM 65 OP2 DC A 3 10.803 1.597 1.569 1.00 0.00 O ATOM 66 O5' DC A 3 9.963 -0.645 2.305 1.00 0.00 O ATOM 67 C5' DC A 3 9.120 -1.457 3.128 1.00 0.00 C ATOM 68 C4' DC A 3 8.288 -2.426 2.293 1.00 0.00 C ATOM 69 O4' DC A 3 7.339 -1.706 1.472 1.00 0.00 O ATOM 70 C3' DC A 3 9.179 -3.256 1.378 1.00 0.00 C ATOM 71 O3' DC A 3 9.138 -4.639 1.747 1.00 0.00 O ATOM 72 C2' DC A 3 8.640 -3.059 -0.018 1.00 0.00 C ATOM 73 C1' DC A 3 7.474 -2.088 0.087 1.00 0.00 C ATOM 74 N1 DC A 3 7.687 -0.909 -0.770 1.00 0.00 N ATOM 75 C2 DC A 3 6.639 -0.498 -1.580 1.00 0.00 C ATOM 76 O2 DC A 3 5.567 -1.098 -1.556 1.00 0.00 O ATOM 77 N3 DC A 3 6.837 0.579 -2.390 1.00 0.00 N ATOM 78 C4 DC A 3 8.012 1.222 -2.403 1.00 0.00 C ATOM 79 N4 DC A 3 8.174 2.273 -3.207 1.00 0.00 N ATOM 80 C5 DC A 3 9.092 0.796 -1.567 1.00 0.00 C ATOM 81 C6 DC A 3 8.879 -0.270 -0.769 1.00 0.00 C ATOM 0 H5' DC A 3 8.458 -0.819 3.714 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.731 -2.017 3.836 1.00 0.00 H new ATOM 0 H4' DC A 3 7.759 -3.081 2.985 1.00 0.00 H new ATOM 0 H3' DC A 3 10.221 -2.944 1.449 1.00 0.00 H new ATOM 0 H2' DC A 3 9.413 -2.663 -0.677 1.00 0.00 H new ATOM 0 H2'' DC A 3 8.314 -4.008 -0.443 1.00 0.00 H new ATOM 0 H1' DC A 3 6.558 -2.566 -0.259 1.00 0.00 H new ATOM 0 H41 DC A 3 9.065 2.769 -3.224 1.00 0.00 H new ATOM 0 H42 DC A 3 7.407 2.581 -3.805 1.00 0.00 H new ATOM 0 H5 DC A 3 10.042 1.309 -1.575 1.00 0.00 H new ATOM 0 H6 DC A 3 9.670 -0.618 -0.121 1.00 0.00 H new ATOM 93 P DG A 4 7.755 -5.460 1.683 1.00 0.00 P ATOM 94 OP1 DG A 4 6.685 -4.533 1.252 1.00 0.00 O ATOM 95 OP2 DG A 4 7.609 -6.220 2.945 1.00 0.00 O ATOM 96 O5' DG A 4 8.024 -6.509 0.491 1.00 0.00 O ATOM 97 C5' DG A 4 6.959 -7.316 -0.020 1.00 0.00 C ATOM 98 C4' DG A 4 7.291 -7.876 -1.400 1.00 0.00 C ATOM 99 O4' DG A 4 7.773 -6.832 -2.272 1.00 0.00 O ATOM 100 C3' DG A 4 8.363 -8.954 -1.305 1.00 0.00 C ATOM 101 O3' DG A 4 7.830 -10.236 -1.649 1.00 0.00 O ATOM 102 C2' DG A 4 9.447 -8.546 -2.266 1.00 0.00 C ATOM 103 C1' DG A 4 9.037 -7.205 -2.852 1.00 0.00 C ATOM 104 N9 DG A 4 10.051 -6.184 -2.589 1.00 0.00 N ATOM 105 C8 DG A 4 10.759 -5.985 -1.476 1.00 0.00 C ATOM 106 N7 DG A 4 11.610 -5.013 -1.461 1.00 0.00 N ATOM 107 C5 DG A 4 11.451 -4.486 -2.747 1.00 0.00 C ATOM 108 C6 DG A 4 12.103 -3.390 -3.372 1.00 0.00 C ATOM 109 O6 DG A 4 12.969 -2.651 -2.906 1.00 0.00 O ATOM 110 N1 DG A 4 11.646 -3.198 -4.670 1.00 0.00 N ATOM 111 C2 DG A 4 10.681 -3.964 -5.295 1.00 0.00 C ATOM 112 N2 DG A 4 10.376 -3.622 -6.546 1.00 0.00 N ATOM 113 N3 DG A 4 10.062 -4.997 -4.713 1.00 0.00 N ATOM 114 C4 DG A 4 10.492 -5.202 -3.447 1.00 0.00 C ATOM 0 H5' DG A 4 6.047 -6.722 -0.078 1.00 0.00 H new ATOM 0 H5'' DG A 4 6.761 -8.137 0.669 1.00 0.00 H new ATOM 0 H4' DG A 4 6.374 -8.304 -1.805 1.00 0.00 H new ATOM 0 H3' DG A 4 8.747 -9.043 -0.289 1.00 0.00 H new ATOM 0 H2' DG A 4 10.406 -8.467 -1.755 1.00 0.00 H new ATOM 0 H2'' DG A 4 9.566 -9.291 -3.053 1.00 0.00 H new ATOM 0 HO3' DG A 4 8.536 -10.912 -1.583 1.00 0.00 H new ATOM 0 H1' DG A 4 8.942 -7.288 -3.935 1.00 0.00 H new ATOM 0 H8 DG A 4 10.625 -6.619 -0.612 1.00 0.00 H new ATOM 0 H1 DG A 4 12.055 -2.431 -5.204 1.00 0.00 H new ATOM 0 H21 DG A 4 9.671 -4.149 -7.061 1.00 0.00 H new ATOM 0 H22 DG A 4 10.848 -2.833 -6.988 1.00 0.00 H new TER 127 DG A 4