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 32:sc= 0.0564 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 0.027 7.335 -1.576 1.00 0.00 O ATOM 2 C5' DT A 1 1.285 7.765 -2.103 1.00 0.00 C ATOM 3 C4' DT A 1 2.458 7.281 -1.213 1.00 0.00 C ATOM 4 O4' DT A 1 2.149 7.478 0.172 1.00 0.00 O ATOM 5 C3' DT A 1 2.624 5.779 -1.429 1.00 0.00 C ATOM 6 O3' DT A 1 3.859 5.539 -2.115 1.00 0.00 O ATOM 7 C2' DT A 1 2.720 5.172 -0.006 1.00 0.00 C ATOM 8 C1' DT A 1 2.772 6.442 0.934 1.00 0.00 C ATOM 9 N1 DT A 1 2.031 6.192 2.159 1.00 0.00 N ATOM 10 C2 DT A 1 2.716 5.908 3.323 1.00 0.00 C ATOM 11 O2 DT A 1 3.943 5.863 3.372 1.00 0.00 O ATOM 12 N3 DT A 1 1.925 5.679 4.436 1.00 0.00 N ATOM 13 C4 DT A 1 0.539 5.711 4.466 1.00 0.00 C ATOM 14 O4 DT A 1 -0.073 5.491 5.509 1.00 0.00 O ATOM 15 C5 DT A 1 -0.062 6.018 3.186 1.00 0.00 C ATOM 16 C7 DT A 1 -1.584 6.082 3.065 1.00 0.00 C ATOM 17 C6 DT A 1 0.710 6.243 2.103 1.00 0.00 C ATOM 0 H5' DT A 1 1.301 8.853 -2.172 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.409 7.380 -3.115 1.00 0.00 H new ATOM 0 H4' DT A 1 3.358 7.838 -1.475 1.00 0.00 H new ATOM 0 H3' DT A 1 1.807 5.353 -2.011 1.00 0.00 H new ATOM 0 H2' DT A 1 1.861 4.540 0.220 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.610 4.552 0.107 1.00 0.00 H new ATOM 0 HO5' DT A 1 0.077 7.299 -0.598 1.00 0.00 H new ATOM 0 H1' DT A 1 3.788 6.702 1.230 1.00 0.00 H new ATOM 0 H3 DT A 1 2.404 5.468 5.311 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.857 6.794 2.286 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.970 5.096 2.807 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.011 6.402 4.015 1.00 0.00 H new ATOM 0 H6 DT A 1 0.235 6.472 1.161 1.00 0.00 H new ATOM 31 P DA A 2 3.982 4.335 -3.180 1.00 0.00 P ATOM 32 OP1 DA A 2 4.937 4.746 -4.234 1.00 0.00 O ATOM 33 OP2 DA A 2 2.616 3.903 -3.550 1.00 0.00 O ATOM 34 O5' DA A 2 4.664 3.162 -2.312 1.00 0.00 O ATOM 35 C5' DA A 2 5.757 3.451 -1.436 1.00 0.00 C ATOM 36 C4' DA A 2 5.825 2.463 -0.269 1.00 0.00 C ATOM 37 O4' DA A 2 4.601 2.504 0.445 1.00 0.00 O ATOM 38 C3' DA A 2 6.018 1.071 -0.815 1.00 0.00 C ATOM 39 O3' DA A 2 7.188 0.493 -0.275 1.00 0.00 O ATOM 40 C2' DA A 2 4.789 0.282 -0.392 1.00 0.00 C ATOM 41 C1' DA A 2 4.046 1.198 0.558 1.00 0.00 C ATOM 42 N9 DA A 2 2.633 1.221 0.239 1.00 0.00 N ATOM 43 C8 DA A 2 2.110 1.288 -0.989 1.00 0.00 C ATOM 44 N7 DA A 2 0.807 1.314 -1.029 1.00 0.00 N ATOM 45 C5 DA A 2 0.449 1.256 0.318 1.00 0.00 C ATOM 46 C6 DA A 2 -0.790 1.247 0.977 1.00 0.00 C ATOM 47 N6 DA A 2 -1.958 1.298 0.337 1.00 0.00 N ATOM 48 N1 DA A 2 -0.773 1.182 2.320 1.00 0.00 N ATOM 49 C2 DA A 2 0.395 1.131 2.952 1.00 0.00 C ATOM 50 N3 DA A 2 1.620 1.133 2.449 1.00 0.00 N ATOM 51 C4 DA A 2 1.568 1.198 1.102 1.00 0.00 C ATOM 0 H5' DA A 2 5.655 4.465 -1.049 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.691 3.417 -1.996 1.00 0.00 H new ATOM 0 H4' DA A 2 6.652 2.727 0.390 1.00 0.00 H new ATOM 0 H3' DA A 2 6.132 1.076 -1.899 1.00 0.00 H new ATOM 0 H2' DA A 2 4.172 0.020 -1.252 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.068 -0.652 0.096 1.00 0.00 H new ATOM 0 H1' DA A 2 4.151 0.836 1.581 1.00 0.00 H new ATOM 0 H8 DA A 2 2.720 1.318 -1.880 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.830 1.289 0.866 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.980 1.346 -0.682 1.00 0.00 H new ATOM 0 H2 DA A 2 0.337 1.081 4.029 1.00 0.00 H new ATOM 63 P DC A 3 8.628 0.957 -0.828 1.00 0.00 P ATOM 64 OP1 DC A 3 8.520 2.345 -1.331 1.00 0.00 O ATOM 65 OP2 DC A 3 9.174 -0.114 -1.691 1.00 0.00 O ATOM 66 O5' DC A 3 9.436 0.971 0.541 1.00 0.00 O ATOM 67 C5' DC A 3 8.675 0.730 1.712 1.00 0.00 C ATOM 68 C4' DC A 3 8.458 -0.762 1.933 1.00 0.00 C ATOM 69 O4' DC A 3 7.172 -1.158 1.483 1.00 0.00 O ATOM 70 C3' DC A 3 9.450 -1.521 1.132 1.00 0.00 C ATOM 71 O3' DC A 3 10.621 -1.796 1.910 1.00 0.00 O ATOM 72 C2' DC A 3 8.730 -2.818 0.832 1.00 0.00 C ATOM 73 C1' DC A 3 7.242 -2.538 1.149 1.00 0.00 C ATOM 74 N1 DC A 3 6.389 -2.845 0.001 1.00 0.00 N ATOM 75 C2 DC A 3 5.284 -3.656 0.192 1.00 0.00 C ATOM 76 O2 DC A 3 5.036 -4.109 1.307 1.00 0.00 O ATOM 77 N3 DC A 3 4.495 -3.928 -0.885 1.00 0.00 N ATOM 78 C4 DC A 3 4.784 -3.422 -2.092 1.00 0.00 C ATOM 79 N4 DC A 3 3.994 -3.707 -3.127 1.00 0.00 N ATOM 80 C5 DC A 3 5.929 -2.584 -2.282 1.00 0.00 C ATOM 81 C6 DC A 3 6.697 -2.330 -1.197 1.00 0.00 C ATOM 0 H5' DC A 3 7.711 1.232 1.632 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.186 1.157 2.575 1.00 0.00 H new ATOM 0 H4' DC A 3 8.560 -0.963 3.000 1.00 0.00 H new ATOM 0 H3' DC A 3 9.778 -0.981 0.244 1.00 0.00 H new ATOM 0 H2' DC A 3 8.863 -3.110 -0.210 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.116 -3.633 1.443 1.00 0.00 H new ATOM 0 H1' DC A 3 6.885 -3.166 1.966 1.00 0.00 H new ATOM 0 H41 DC A 3 4.205 -3.327 -4.050 1.00 0.00 H new ATOM 0 H42 DC A 3 3.178 -4.305 -2.996 1.00 0.00 H new ATOM 0 H5 DC A 3 6.170 -2.172 -3.251 1.00 0.00 H new ATOM 0 H6 DC A 3 7.571 -1.703 -1.298 1.00 0.00 H new ATOM 93 P DG A 4 11.262 -0.697 2.901 1.00 0.00 P ATOM 94 OP1 DG A 4 10.170 0.024 3.590 1.00 0.00 O ATOM 95 OP2 DG A 4 12.292 0.059 2.154 1.00 0.00 O ATOM 96 O5' DG A 4 12.001 -1.622 3.987 1.00 0.00 O ATOM 97 C5' DG A 4 11.315 -2.739 4.558 1.00 0.00 C ATOM 98 C4' DG A 4 11.932 -4.065 4.114 1.00 0.00 C ATOM 99 O4' DG A 4 11.700 -4.263 2.723 1.00 0.00 O ATOM 100 C3' DG A 4 13.432 -4.007 4.347 1.00 0.00 C ATOM 101 O3' DG A 4 13.803 -4.854 5.439 1.00 0.00 O ATOM 102 C2' DG A 4 14.055 -4.513 3.033 1.00 0.00 C ATOM 103 C1' DG A 4 12.874 -4.766 2.085 1.00 0.00 C ATOM 104 N9 DG A 4 13.087 -4.072 0.841 1.00 0.00 N ATOM 105 C8 DG A 4 13.032 -2.765 0.689 1.00 0.00 C ATOM 106 N7 DG A 4 13.260 -2.333 -0.520 1.00 0.00 N ATOM 107 C5 DG A 4 13.489 -3.511 -1.232 1.00 0.00 C ATOM 108 C6 DG A 4 13.794 -3.715 -2.607 1.00 0.00 C ATOM 109 O6 DG A 4 13.925 -2.866 -3.487 1.00 0.00 O ATOM 110 N1 DG A 4 13.945 -5.063 -2.899 1.00 0.00 N ATOM 111 C2 DG A 4 13.819 -6.088 -1.985 1.00 0.00 C ATOM 112 N2 DG A 4 14.002 -7.321 -2.461 1.00 0.00 N ATOM 113 N3 DG A 4 13.533 -5.907 -0.694 1.00 0.00 N ATOM 114 C4 DG A 4 13.382 -4.595 -0.391 1.00 0.00 C ATOM 0 H5' DG A 4 10.265 -2.710 4.266 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.346 -2.669 5.645 1.00 0.00 H new ATOM 0 H4' DG A 4 11.484 -4.881 4.681 1.00 0.00 H new ATOM 0 H3' DG A 4 13.771 -3.003 4.602 1.00 0.00 H new ATOM 0 H2' DG A 4 14.741 -3.776 2.616 1.00 0.00 H new ATOM 0 H2'' DG A 4 14.628 -5.426 3.197 1.00 0.00 H new ATOM 0 HO3' DG A 4 14.772 -4.807 5.575 1.00 0.00 H new ATOM 0 H1' DG A 4 12.773 -5.830 1.871 1.00 0.00 H new ATOM 0 H8 DG A 4 12.813 -2.097 1.509 1.00 0.00 H new ATOM 0 H1 DG A 4 14.166 -5.315 -3.862 1.00 0.00 H new ATOM 0 H21 DG A 4 13.923 -8.125 -1.838 1.00 0.00 H new ATOM 0 H22 DG A 4 14.221 -7.460 -3.448 1.00 0.00 H new TER 127 DG A 4