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 102:sc= -0.453 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.879 9.447 3.591 1.00 0.00 O ATOM 2 C5' DT A 1 2.931 10.345 3.230 1.00 0.00 C ATOM 3 C4' DT A 1 3.637 9.897 1.952 1.00 0.00 C ATOM 4 O4' DT A 1 5.014 10.270 2.016 1.00 0.00 O ATOM 5 C3' DT A 1 3.547 8.381 1.860 1.00 0.00 C ATOM 6 O3' DT A 1 2.829 8.044 0.670 1.00 0.00 O ATOM 7 C2' DT A 1 5.011 7.884 1.719 1.00 0.00 C ATOM 8 C1' DT A 1 5.859 9.201 1.587 1.00 0.00 C ATOM 9 N1 DT A 1 7.014 9.127 2.460 1.00 0.00 N ATOM 10 C2 DT A 1 8.271 8.930 1.930 1.00 0.00 C ATOM 11 O2 DT A 1 8.466 8.797 0.723 1.00 0.00 O ATOM 12 N3 DT A 1 9.303 8.894 2.852 1.00 0.00 N ATOM 13 C4 DT A 1 9.167 9.036 4.226 1.00 0.00 C ATOM 14 O4 DT A 1 10.149 8.988 4.964 1.00 0.00 O ATOM 15 C5 DT A 1 7.800 9.236 4.658 1.00 0.00 C ATOM 16 C7 DT A 1 7.494 9.424 6.140 1.00 0.00 C ATOM 17 C6 DT A 1 6.798 9.269 3.758 1.00 0.00 C ATOM 0 H5' DT A 1 3.654 10.406 4.044 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.524 11.346 3.090 1.00 0.00 H new ATOM 0 H4' DT A 1 3.169 10.364 1.085 1.00 0.00 H new ATOM 0 H3' DT A 1 3.047 7.940 2.722 1.00 0.00 H new ATOM 0 H2' DT A 1 5.317 7.299 2.586 1.00 0.00 H new ATOM 0 H2'' DT A 1 5.131 7.244 0.845 1.00 0.00 H new ATOM 0 HO5' DT A 1 2.182 8.864 4.318 1.00 0.00 H new ATOM 0 H1' DT A 1 6.206 9.347 0.564 1.00 0.00 H new ATOM 0 H3 DT A 1 10.246 8.751 2.490 1.00 0.00 H new ATOM 0 H71 DT A 1 6.613 10.056 6.252 1.00 0.00 H new ATOM 0 H72 DT A 1 7.306 8.453 6.599 1.00 0.00 H new ATOM 0 H73 DT A 1 8.345 9.898 6.630 1.00 0.00 H new ATOM 0 H6 DT A 1 5.786 9.416 4.107 1.00 0.00 H new ATOM 31 P DA A 2 1.769 6.834 0.671 1.00 0.00 P ATOM 32 OP1 DA A 2 0.566 7.268 -0.073 1.00 0.00 O ATOM 33 OP2 DA A 2 1.640 6.330 2.057 1.00 0.00 O ATOM 34 O5' DA A 2 2.529 5.720 -0.203 1.00 0.00 O ATOM 35 C5' DA A 2 3.570 6.104 -1.103 1.00 0.00 C ATOM 36 C4' DA A 2 4.839 5.276 -0.885 1.00 0.00 C ATOM 37 O4' DA A 2 5.367 5.523 0.413 1.00 0.00 O ATOM 38 C3' DA A 2 4.497 3.836 -1.000 1.00 0.00 C ATOM 39 O3' DA A 2 5.246 3.253 -2.048 1.00 0.00 O ATOM 40 C2' DA A 2 4.877 3.172 0.308 1.00 0.00 C ATOM 41 C1' DA A 2 5.427 4.314 1.175 1.00 0.00 C ATOM 42 N9 DA A 2 4.639 4.429 2.373 1.00 0.00 N ATOM 43 C8 DA A 2 3.313 4.465 2.451 1.00 0.00 C ATOM 44 N7 DA A 2 2.840 4.556 3.666 1.00 0.00 N ATOM 45 C5 DA A 2 4.000 4.578 4.447 1.00 0.00 C ATOM 46 C6 DA A 2 4.230 4.660 5.829 1.00 0.00 C ATOM 47 N6 DA A 2 3.252 4.743 6.731 1.00 0.00 N ATOM 48 N1 DA A 2 5.513 4.652 6.238 1.00 0.00 N ATOM 49 C2 DA A 2 6.482 4.569 5.328 1.00 0.00 C ATOM 50 N3 DA A 2 6.388 4.490 4.021 1.00 0.00 N ATOM 51 C4 DA A 2 5.101 4.500 3.647 1.00 0.00 C ATOM 0 H5' DA A 2 3.797 7.161 -0.967 1.00 0.00 H new ATOM 0 H5'' DA A 2 3.227 5.981 -2.130 1.00 0.00 H new ATOM 0 H4' DA A 2 5.582 5.552 -1.633 1.00 0.00 H new ATOM 0 H3' DA A 2 3.435 3.710 -1.210 1.00 0.00 H new ATOM 0 H2' DA A 2 4.015 2.698 0.777 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.625 2.394 0.155 1.00 0.00 H new ATOM 0 H1' DA A 2 6.459 4.116 1.463 1.00 0.00 H new ATOM 0 H8 DA A 2 2.677 4.422 1.579 1.00 0.00 H new ATOM 0 H61 DA A 2 3.478 4.800 7.724 1.00 0.00 H new ATOM 0 H62 DA A 2 2.278 4.749 6.428 1.00 0.00 H new ATOM 0 H2 DA A 2 7.488 4.566 5.721 1.00 0.00 H new ATOM 63 P DC A 3 5.279 3.834 -3.548 1.00 0.00 P ATOM 64 OP1 DC A 3 5.385 5.308 -3.493 1.00 0.00 O ATOM 65 OP2 DC A 3 4.220 3.176 -4.345 1.00 0.00 O ATOM 66 O5' DC A 3 6.693 3.226 -3.960 1.00 0.00 O ATOM 67 C5' DC A 3 7.597 3.033 -2.880 1.00 0.00 C ATOM 68 C4' DC A 3 7.518 1.634 -2.260 1.00 0.00 C ATOM 69 O4' DC A 3 6.534 1.618 -1.230 1.00 0.00 O ATOM 70 C3' DC A 3 7.105 0.642 -3.316 1.00 0.00 C ATOM 71 O3' DC A 3 8.256 -0.058 -3.784 1.00 0.00 O ATOM 72 C2' DC A 3 6.180 -0.341 -2.561 1.00 0.00 C ATOM 73 C1' DC A 3 5.839 0.368 -1.221 1.00 0.00 C ATOM 74 N1 DC A 3 4.402 0.613 -1.151 1.00 0.00 N ATOM 75 C2 DC A 3 3.678 0.150 -0.065 1.00 0.00 C ATOM 76 O2 DC A 3 4.228 -0.511 0.814 1.00 0.00 O ATOM 77 N3 DC A 3 2.348 0.455 -0.017 1.00 0.00 N ATOM 78 C4 DC A 3 1.780 1.183 -0.996 1.00 0.00 C ATOM 79 N4 DC A 3 0.480 1.472 -0.933 1.00 0.00 N ATOM 80 C5 DC A 3 2.561 1.644 -2.103 1.00 0.00 C ATOM 81 C6 DC A 3 3.832 1.329 -2.125 1.00 0.00 C ATOM 0 H5' DC A 3 7.393 3.776 -2.109 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.614 3.209 -3.231 1.00 0.00 H new ATOM 0 H4' DC A 3 8.494 1.374 -1.851 1.00 0.00 H new ATOM 0 H3' DC A 3 6.623 1.109 -4.175 1.00 0.00 H new ATOM 0 H2' DC A 3 5.278 -0.553 -3.135 1.00 0.00 H new ATOM 0 H2'' DC A 3 6.678 -1.295 -2.386 1.00 0.00 H new ATOM 0 H1' DC A 3 6.130 -0.242 -0.366 1.00 0.00 H new ATOM 0 H41 DC A 3 0.044 2.023 -1.672 1.00 0.00 H new ATOM 0 H42 DC A 3 -0.078 1.142 -0.146 1.00 0.00 H new ATOM 0 H5 DC A 3 2.117 2.232 -2.893 1.00 0.00 H new ATOM 0 H6 DC A 3 4.438 1.658 -2.956 1.00 0.00 H new ATOM 93 P DG A 4 9.320 0.662 -4.757 1.00 0.00 P ATOM 94 OP1 DG A 4 9.315 2.113 -4.471 1.00 0.00 O ATOM 95 OP2 DG A 4 9.093 0.177 -6.137 1.00 0.00 O ATOM 96 O5' DG A 4 10.702 0.048 -4.228 1.00 0.00 O ATOM 97 C5' DG A 4 10.740 -0.589 -2.952 1.00 0.00 C ATOM 98 C4' DG A 4 10.605 -2.107 -3.072 1.00 0.00 C ATOM 99 O4' DG A 4 9.259 -2.467 -3.330 1.00 0.00 O ATOM 100 C3' DG A 4 11.452 -2.591 -4.229 1.00 0.00 C ATOM 101 O3' DG A 4 12.669 -3.179 -3.754 1.00 0.00 O ATOM 102 C2' DG A 4 10.578 -3.647 -4.930 1.00 0.00 C ATOM 103 C1' DG A 4 9.224 -3.607 -4.187 1.00 0.00 C ATOM 104 N9 DG A 4 8.161 -3.442 -5.136 1.00 0.00 N ATOM 105 C8 DG A 4 7.980 -2.355 -5.846 1.00 0.00 C ATOM 106 N7 DG A 4 6.959 -2.381 -6.656 1.00 0.00 N ATOM 107 C5 DG A 4 6.418 -3.649 -6.430 1.00 0.00 C ATOM 108 C6 DG A 4 5.286 -4.286 -7.010 1.00 0.00 C ATOM 109 O6 DG A 4 4.518 -3.840 -7.859 1.00 0.00 O ATOM 110 N1 DG A 4 5.104 -5.562 -6.493 1.00 0.00 N ATOM 111 C2 DG A 4 5.907 -6.151 -5.540 1.00 0.00 C ATOM 112 N2 DG A 4 5.566 -7.386 -5.171 1.00 0.00 N ATOM 113 N3 DG A 4 6.971 -5.560 -4.991 1.00 0.00 N ATOM 114 C4 DG A 4 7.164 -4.314 -5.485 1.00 0.00 C ATOM 0 H5' DG A 4 9.935 -0.201 -2.328 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.677 -0.346 -2.452 1.00 0.00 H new ATOM 0 H4' DG A 4 10.931 -2.559 -2.135 1.00 0.00 H new ATOM 0 H3' DG A 4 11.742 -1.781 -4.898 1.00 0.00 H new ATOM 0 H2' DG A 4 10.454 -3.417 -5.988 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.031 -4.636 -4.870 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.202 -3.487 -4.516 1.00 0.00 H new ATOM 0 H1' DG A 4 9.058 -4.527 -3.626 1.00 0.00 H new ATOM 0 H8 DG A 4 8.632 -1.497 -5.765 1.00 0.00 H new ATOM 0 H1 DG A 4 4.316 -6.105 -6.845 1.00 0.00 H new ATOM 0 H21 DG A 4 6.118 -7.879 -4.470 1.00 0.00 H new ATOM 0 H22 DG A 4 4.753 -7.837 -5.590 1.00 0.00 H new TER 127 DG A 4