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 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.484 11.352 3.842 1.00 0.00 O ATOM 2 C5' DT A 1 2.593 9.943 3.626 1.00 0.00 C ATOM 3 C4' DT A 1 3.183 9.630 2.251 1.00 0.00 C ATOM 4 O4' DT A 1 4.513 10.147 2.178 1.00 0.00 O ATOM 5 C3' DT A 1 3.237 8.117 2.085 1.00 0.00 C ATOM 6 O3' DT A 1 2.432 7.760 0.959 1.00 0.00 O ATOM 7 C2' DT A 1 4.718 7.787 1.763 1.00 0.00 C ATOM 8 C1' DT A 1 5.405 9.192 1.601 1.00 0.00 C ATOM 9 N1 DT A 1 6.657 9.211 2.329 1.00 0.00 N ATOM 10 C2 DT A 1 7.854 9.184 1.645 1.00 0.00 C ATOM 11 O2 DT A 1 7.913 9.131 0.419 1.00 0.00 O ATOM 12 N3 DT A 1 8.988 9.223 2.438 1.00 0.00 N ATOM 13 C4 DT A 1 9.007 9.284 3.824 1.00 0.00 C ATOM 14 O4 DT A 1 10.070 9.316 4.438 1.00 0.00 O ATOM 15 C5 DT A 1 7.689 9.307 4.423 1.00 0.00 C ATOM 16 C7 DT A 1 7.548 9.388 5.939 1.00 0.00 C ATOM 17 C6 DT A 1 6.587 9.268 3.650 1.00 0.00 C ATOM 0 H5' DT A 1 1.609 9.483 3.714 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.220 9.503 4.401 1.00 0.00 H new ATOM 0 H4' DT A 1 2.570 10.081 1.470 1.00 0.00 H new ATOM 0 H3' DT A 1 2.882 7.587 2.969 1.00 0.00 H new ATOM 0 H2' DT A 1 5.179 7.209 2.564 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.804 7.195 0.852 1.00 0.00 H new ATOM 0 HO5' DT A 1 2.102 11.518 4.729 1.00 0.00 H new ATOM 0 H1' DT A 1 5.609 9.412 0.553 1.00 0.00 H new ATOM 0 H3 DT A 1 9.889 9.205 1.961 1.00 0.00 H new ATOM 0 H71 DT A 1 6.625 9.910 6.191 1.00 0.00 H new ATOM 0 H72 DT A 1 7.522 8.381 6.356 1.00 0.00 H new ATOM 0 H73 DT A 1 8.397 9.931 6.355 1.00 0.00 H new ATOM 0 H6 DT A 1 5.616 9.284 4.122 1.00 0.00 H new ATOM 31 P DA A 2 2.763 8.356 -0.499 1.00 0.00 P ATOM 32 OP1 DA A 2 3.480 9.639 -0.325 1.00 0.00 O ATOM 33 OP2 DA A 2 1.527 8.304 -1.313 1.00 0.00 O ATOM 34 O5' DA A 2 3.798 7.274 -1.084 1.00 0.00 O ATOM 35 C5' DA A 2 3.571 5.879 -0.884 1.00 0.00 C ATOM 36 C4' DA A 2 4.885 5.118 -0.677 1.00 0.00 C ATOM 37 O4' DA A 2 5.394 5.371 0.628 1.00 0.00 O ATOM 38 C3' DA A 2 4.630 3.662 -0.820 1.00 0.00 C ATOM 39 O3' DA A 2 5.416 3.144 -1.877 1.00 0.00 O ATOM 40 C2' DA A 2 5.045 2.996 0.476 1.00 0.00 C ATOM 41 C1' DA A 2 5.514 4.155 1.370 1.00 0.00 C ATOM 42 N9 DA A 2 4.702 4.202 2.557 1.00 0.00 N ATOM 43 C8 DA A 2 3.374 4.155 2.615 1.00 0.00 C ATOM 44 N7 DA A 2 2.877 4.192 3.823 1.00 0.00 N ATOM 45 C5 DA A 2 4.020 4.269 4.623 1.00 0.00 C ATOM 46 C6 DA A 2 4.222 4.337 6.011 1.00 0.00 C ATOM 47 N6 DA A 2 3.225 4.339 6.896 1.00 0.00 N ATOM 48 N1 DA A 2 5.496 4.400 6.443 1.00 0.00 N ATOM 49 C2 DA A 2 6.483 4.395 5.548 1.00 0.00 C ATOM 50 N3 DA A 2 6.416 4.337 4.237 1.00 0.00 N ATOM 51 C4 DA A 2 5.137 4.275 3.841 1.00 0.00 C ATOM 0 H5' DA A 2 3.044 5.468 -1.745 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.926 5.735 -0.017 1.00 0.00 H new ATOM 0 H4' DA A 2 5.612 5.449 -1.419 1.00 0.00 H new ATOM 0 H3' DA A 2 3.577 3.478 -1.035 1.00 0.00 H new ATOM 0 H2' DA A 2 4.213 2.456 0.929 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.843 2.272 0.313 1.00 0.00 H new ATOM 0 H1' DA A 2 6.552 4.014 1.670 1.00 0.00 H new ATOM 0 H8 DA A 2 2.755 4.091 1.732 1.00 0.00 H new ATOM 0 H61 DA A 2 3.429 4.390 7.894 1.00 0.00 H new ATOM 0 H62 DA A 2 2.258 4.289 6.575 1.00 0.00 H new ATOM 0 H2 DA A 2 7.481 4.446 5.959 1.00 0.00 H new ATOM 63 P DC A 3 5.431 3.766 -3.360 1.00 0.00 P ATOM 64 OP1 DC A 3 5.442 5.242 -3.267 1.00 0.00 O ATOM 65 OP2 DC A 3 4.424 3.064 -4.189 1.00 0.00 O ATOM 66 O5' DC A 3 6.884 3.259 -3.768 1.00 0.00 O ATOM 67 C5' DC A 3 7.787 3.094 -2.680 1.00 0.00 C ATOM 68 C4' DC A 3 7.788 1.676 -2.099 1.00 0.00 C ATOM 69 O4' DC A 3 6.800 1.574 -1.076 1.00 0.00 O ATOM 70 C3' DC A 3 7.440 0.691 -3.183 1.00 0.00 C ATOM 71 O3' DC A 3 8.632 0.065 -3.657 1.00 0.00 O ATOM 72 C2' DC A 3 6.567 -0.363 -2.462 1.00 0.00 C ATOM 73 C1' DC A 3 6.179 0.286 -1.106 1.00 0.00 C ATOM 74 N1 DC A 3 4.728 0.443 -1.039 1.00 0.00 N ATOM 75 C2 DC A 3 4.030 -0.087 0.032 1.00 0.00 C ATOM 76 O2 DC A 3 4.614 -0.733 0.899 1.00 0.00 O ATOM 77 N3 DC A 3 2.683 0.137 0.081 1.00 0.00 N ATOM 78 C4 DC A 3 2.077 0.851 -0.885 1.00 0.00 C ATOM 79 N4 DC A 3 0.762 1.063 -0.820 1.00 0.00 N ATOM 80 C5 DC A 3 2.834 1.384 -1.977 1.00 0.00 C ATOM 81 C6 DC A 3 4.121 1.146 -1.999 1.00 0.00 C ATOM 0 H5' DC A 3 7.528 3.801 -1.892 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.795 3.343 -3.013 1.00 0.00 H new ATOM 0 H4' DC A 3 8.776 1.463 -1.691 1.00 0.00 H new ATOM 0 H3' DC A 3 6.940 1.155 -4.033 1.00 0.00 H new ATOM 0 H2' DC A 3 5.682 -0.608 -3.048 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.117 -1.292 -2.311 1.00 0.00 H new ATOM 0 H1' DC A 3 6.501 -0.329 -0.266 1.00 0.00 H new ATOM 0 H41 DC A 3 0.296 1.603 -1.549 1.00 0.00 H new ATOM 0 H42 DC A 3 0.222 0.685 -0.041 1.00 0.00 H new ATOM 0 H5 DC A 3 2.360 1.963 -2.756 1.00 0.00 H new ATOM 0 H6 DC A 3 4.710 1.530 -2.819 1.00 0.00 H new ATOM 93 P DG A 4 9.725 0.890 -4.506 1.00 0.00 P ATOM 94 OP1 DG A 4 9.737 2.291 -4.034 1.00 0.00 O ATOM 95 OP2 DG A 4 9.522 0.593 -5.942 1.00 0.00 O ATOM 96 O5' DG A 4 11.083 0.188 -4.030 1.00 0.00 O ATOM 97 C5' DG A 4 11.103 -0.509 -2.786 1.00 0.00 C ATOM 98 C4' DG A 4 10.887 -2.012 -2.973 1.00 0.00 C ATOM 99 O4' DG A 4 9.537 -2.284 -3.312 1.00 0.00 O ATOM 100 C3' DG A 4 11.765 -2.504 -4.103 1.00 0.00 C ATOM 101 O3' DG A 4 12.915 -3.184 -3.590 1.00 0.00 O ATOM 102 C2' DG A 4 10.868 -3.476 -4.893 1.00 0.00 C ATOM 103 C1' DG A 4 9.483 -3.385 -4.217 1.00 0.00 C ATOM 104 N9 DG A 4 8.484 -3.121 -5.210 1.00 0.00 N ATOM 105 C8 DG A 4 8.398 -1.993 -5.871 1.00 0.00 C ATOM 106 N7 DG A 4 7.426 -1.924 -6.736 1.00 0.00 N ATOM 107 C5 DG A 4 6.812 -3.173 -6.612 1.00 0.00 C ATOM 108 C6 DG A 4 5.687 -3.721 -7.286 1.00 0.00 C ATOM 109 O6 DG A 4 4.994 -3.194 -8.153 1.00 0.00 O ATOM 110 N1 DG A 4 5.413 -5.009 -6.850 1.00 0.00 N ATOM 111 C2 DG A 4 6.129 -5.687 -5.886 1.00 0.00 C ATOM 112 N2 DG A 4 5.707 -6.920 -5.604 1.00 0.00 N ATOM 113 N3 DG A 4 7.186 -5.180 -5.246 1.00 0.00 N ATOM 114 C4 DG A 4 7.468 -3.922 -5.661 1.00 0.00 C ATOM 0 H5' DG A 4 10.328 -0.109 -2.133 1.00 0.00 H new ATOM 0 H5'' DG A 4 12.058 -0.338 -2.289 1.00 0.00 H new ATOM 0 H4' DG A 4 11.136 -2.515 -2.039 1.00 0.00 H new ATOM 0 H3' DG A 4 12.140 -1.689 -4.722 1.00 0.00 H new ATOM 0 H2' DG A 4 10.813 -3.195 -5.945 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.259 -4.493 -4.855 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.470 -3.496 -4.335 1.00 0.00 H new ATOM 0 H1' DG A 4 9.237 -4.314 -3.703 1.00 0.00 H new ATOM 0 H8 DG A 4 9.086 -1.176 -5.710 1.00 0.00 H new ATOM 0 H1 DG A 4 4.621 -5.492 -7.275 1.00 0.00 H new ATOM 0 H21 DG A 4 6.192 -7.477 -4.900 1.00 0.00 H new ATOM 0 H22 DG A 4 4.899 -7.307 -6.092 1.00 0.00 H new TER 127 DG A 4