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 -27:sc= 0.0465 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.315 9.698 3.448 1.00 0.00 O ATOM 2 C5' DT A 1 2.582 8.671 2.490 1.00 0.00 C ATOM 3 C4' DT A 1 3.627 7.683 3.002 1.00 0.00 C ATOM 4 O4' DT A 1 3.302 7.250 4.341 1.00 0.00 O ATOM 5 C3' DT A 1 3.702 6.457 2.101 1.00 0.00 C ATOM 6 O3' DT A 1 5.008 6.326 1.530 1.00 0.00 O ATOM 7 C2' DT A 1 3.382 5.270 2.981 1.00 0.00 C ATOM 8 C1' DT A 1 3.201 5.812 4.403 1.00 0.00 C ATOM 9 N1 DT A 1 1.894 5.409 4.947 1.00 0.00 N ATOM 10 C2 DT A 1 1.874 4.777 6.175 1.00 0.00 C ATOM 11 O2 DT A 1 2.901 4.549 6.812 1.00 0.00 O ATOM 12 N3 DT A 1 0.626 4.415 6.648 1.00 0.00 N ATOM 13 C4 DT A 1 -0.582 4.628 6.006 1.00 0.00 C ATOM 14 O4 DT A 1 -1.638 4.263 6.518 1.00 0.00 O ATOM 15 C5 DT A 1 -0.457 5.295 4.729 1.00 0.00 C ATOM 16 C7 DT A 1 -1.709 5.594 3.912 1.00 0.00 C ATOM 17 C6 DT A 1 0.750 5.657 4.250 1.00 0.00 C ATOM 0 H5' DT A 1 2.931 9.121 1.561 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.659 8.139 2.260 1.00 0.00 H new ATOM 0 H4' DT A 1 4.589 8.195 3.002 1.00 0.00 H new ATOM 0 H3' DT A 1 3.002 6.534 1.269 1.00 0.00 H new ATOM 0 H2' DT A 1 2.476 4.768 2.640 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.186 4.535 2.946 1.00 0.00 H new ATOM 0 HO5' DT A 1 2.501 9.361 4.349 1.00 0.00 H new ATOM 0 H1' DT A 1 3.969 5.407 5.062 1.00 0.00 H new ATOM 0 H3 DT A 1 0.592 3.948 7.554 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.549 6.494 3.318 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.920 4.754 3.250 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.554 5.748 4.584 1.00 0.00 H new ATOM 0 H6 DT A 1 0.811 6.154 3.293 1.00 0.00 H new ATOM 31 P DA A 2 6.310 6.274 2.475 1.00 0.00 P ATOM 32 OP1 DA A 2 5.873 6.463 3.876 1.00 0.00 O ATOM 33 OP2 DA A 2 7.339 7.167 1.896 1.00 0.00 O ATOM 34 O5' DA A 2 6.809 4.753 2.303 1.00 0.00 O ATOM 35 C5' DA A 2 7.606 4.132 3.315 1.00 0.00 C ATOM 36 C4' DA A 2 7.260 2.653 3.473 1.00 0.00 C ATOM 37 O4' DA A 2 5.827 2.459 3.442 1.00 0.00 O ATOM 38 C3' DA A 2 7.876 1.831 2.348 1.00 0.00 C ATOM 39 O3' DA A 2 8.685 0.776 2.878 1.00 0.00 O ATOM 40 C2' DA A 2 6.713 1.275 1.568 1.00 0.00 C ATOM 41 C1' DA A 2 5.471 1.524 2.402 1.00 0.00 C ATOM 42 N9 DA A 2 4.343 2.034 1.591 1.00 0.00 N ATOM 43 C8 DA A 2 4.339 2.782 0.458 1.00 0.00 C ATOM 44 N7 DA A 2 3.193 3.096 -0.046 1.00 0.00 N ATOM 45 C5 DA A 2 2.313 2.488 0.853 1.00 0.00 C ATOM 46 C6 DA A 2 0.916 2.424 0.916 1.00 0.00 C ATOM 47 N6 DA A 2 0.119 3.005 0.019 1.00 0.00 N ATOM 48 N1 DA A 2 0.373 1.740 1.939 1.00 0.00 N ATOM 49 C2 DA A 2 1.153 1.153 2.847 1.00 0.00 C ATOM 50 N3 DA A 2 2.482 1.150 2.884 1.00 0.00 N ATOM 51 C4 DA A 2 3.004 1.841 1.850 1.00 0.00 C ATOM 0 H5' DA A 2 7.454 4.645 4.265 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.661 4.235 3.062 1.00 0.00 H new ATOM 0 H4' DA A 2 7.660 2.325 4.433 1.00 0.00 H new ATOM 0 H3' DA A 2 8.528 2.435 1.717 1.00 0.00 H new ATOM 0 H2' DA A 2 6.631 1.762 0.596 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.846 0.210 1.381 1.00 0.00 H new ATOM 0 H1' DA A 2 5.126 0.583 2.831 1.00 0.00 H new ATOM 0 H8 DA A 2 5.261 3.102 -0.005 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.894 2.928 0.111 1.00 0.00 H new ATOM 0 H62 DA A 2 0.522 3.527 -0.759 1.00 0.00 H new ATOM 0 H2 DA A 2 0.649 0.621 3.641 1.00 0.00 H new ATOM 63 P DC A 3 10.019 0.303 2.112 1.00 0.00 P ATOM 64 OP1 DC A 3 11.059 0.016 3.125 1.00 0.00 O ATOM 65 OP2 DC A 3 10.295 1.268 1.024 1.00 0.00 O ATOM 66 O5' DC A 3 9.565 -1.090 1.446 1.00 0.00 O ATOM 67 C5' DC A 3 8.601 -1.926 2.094 1.00 0.00 C ATOM 68 C4' DC A 3 7.868 -2.815 1.094 1.00 0.00 C ATOM 69 O4' DC A 3 6.858 -2.060 0.386 1.00 0.00 O ATOM 70 C3' DC A 3 8.838 -3.392 0.071 1.00 0.00 C ATOM 71 O3' DC A 3 8.921 -4.816 0.195 1.00 0.00 O ATOM 72 C2' DC A 3 8.298 -3.000 -1.283 1.00 0.00 C ATOM 73 C1' DC A 3 7.029 -2.197 -1.040 1.00 0.00 C ATOM 74 N1 DC A 3 7.103 -0.879 -1.692 1.00 0.00 N ATOM 75 C2 DC A 3 6.021 -0.470 -2.456 1.00 0.00 C ATOM 76 O2 DC A 3 5.030 -1.189 -2.560 1.00 0.00 O ATOM 77 N3 DC A 3 6.093 0.740 -3.078 1.00 0.00 N ATOM 78 C4 DC A 3 7.181 1.512 -2.954 1.00 0.00 C ATOM 79 N4 DC A 3 7.221 2.691 -3.574 1.00 0.00 N ATOM 80 C5 DC A 3 8.297 1.088 -2.165 1.00 0.00 C ATOM 81 C6 DC A 3 8.208 -0.111 -1.555 1.00 0.00 C ATOM 0 H5' DC A 3 7.880 -1.306 2.627 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.099 -2.548 2.838 1.00 0.00 H new ATOM 0 H4' DC A 3 7.402 -3.623 1.657 1.00 0.00 H new ATOM 0 H3' DC A 3 9.847 -3.008 0.221 1.00 0.00 H new ATOM 0 H2' DC A 3 9.029 -2.408 -1.833 1.00 0.00 H new ATOM 0 H2'' DC A 3 8.086 -3.884 -1.884 1.00 0.00 H new ATOM 0 H1' DC A 3 6.172 -2.714 -1.472 1.00 0.00 H new ATOM 0 H41 DC A 3 8.045 3.286 -3.486 1.00 0.00 H new ATOM 0 H42 DC A 3 6.428 2.998 -4.137 1.00 0.00 H new ATOM 0 H5 DC A 3 9.177 1.705 -2.062 1.00 0.00 H new ATOM 0 H6 DC A 3 9.030 -0.463 -0.949 1.00 0.00 H new ATOM 93 P DG A 4 7.597 -5.726 0.089 1.00 0.00 P ATOM 94 OP1 DG A 4 6.540 -4.931 -0.575 1.00 0.00 O ATOM 95 OP2 DG A 4 7.343 -6.329 1.416 1.00 0.00 O ATOM 96 O5' DG A 4 8.058 -6.898 -0.916 1.00 0.00 O ATOM 97 C5' DG A 4 7.345 -7.140 -2.133 1.00 0.00 C ATOM 98 C4' DG A 4 8.297 -7.366 -3.304 1.00 0.00 C ATOM 99 O4' DG A 4 8.974 -6.141 -3.654 1.00 0.00 O ATOM 100 C3' DG A 4 9.347 -8.412 -2.957 1.00 0.00 C ATOM 101 O3' DG A 4 9.168 -9.596 -3.741 1.00 0.00 O ATOM 102 C2' DG A 4 10.679 -7.773 -3.244 1.00 0.00 C ATOM 103 C1' DG A 4 10.400 -6.343 -3.672 1.00 0.00 C ATOM 104 N9 DG A 4 11.070 -5.388 -2.788 1.00 0.00 N ATOM 105 C8 DG A 4 11.205 -5.441 -1.461 1.00 0.00 C ATOM 106 N7 DG A 4 11.839 -4.481 -0.876 1.00 0.00 N ATOM 107 C5 DG A 4 12.178 -3.669 -1.963 1.00 0.00 C ATOM 108 C6 DG A 4 12.891 -2.441 -1.998 1.00 0.00 C ATOM 109 O6 DG A 4 13.375 -1.813 -1.059 1.00 0.00 O ATOM 110 N1 DG A 4 13.011 -1.959 -3.296 1.00 0.00 N ATOM 111 C2 DG A 4 12.508 -2.578 -4.424 1.00 0.00 C ATOM 112 N2 DG A 4 12.726 -1.957 -5.583 1.00 0.00 N ATOM 113 N3 DG A 4 11.836 -3.734 -4.398 1.00 0.00 N ATOM 114 C4 DG A 4 11.707 -4.222 -3.144 1.00 0.00 C ATOM 0 H5' DG A 4 6.695 -6.292 -2.350 1.00 0.00 H new ATOM 0 H5'' DG A 4 6.702 -8.012 -2.012 1.00 0.00 H new ATOM 0 H4' DG A 4 7.698 -7.713 -4.146 1.00 0.00 H new ATOM 0 H3' DG A 4 9.271 -8.719 -1.914 1.00 0.00 H new ATOM 0 H2' DG A 4 11.316 -7.794 -2.360 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.206 -8.315 -4.029 1.00 0.00 H new ATOM 0 HO3' DG A 4 9.855 -10.253 -3.502 1.00 0.00 H new ATOM 0 H1' DG A 4 10.790 -6.176 -4.676 1.00 0.00 H new ATOM 0 H8 DG A 4 10.796 -6.263 -0.893 1.00 0.00 H new ATOM 0 H1 DG A 4 13.510 -1.079 -3.426 1.00 0.00 H new ATOM 0 H21 DG A 4 12.380 -2.363 -6.452 1.00 0.00 H new ATOM 0 H22 DG A 4 13.239 -1.076 -5.601 1.00 0.00 H new TER 127 DG A 4