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 -1.359 7.052 1.363 1.00 0.00 O ATOM 2 C5' DT A 1 -0.671 5.802 1.267 1.00 0.00 C ATOM 3 C4' DT A 1 0.822 6.000 1.022 1.00 0.00 C ATOM 4 O4' DT A 1 1.410 6.785 2.084 1.00 0.00 O ATOM 5 C3' DT A 1 1.542 4.659 0.955 1.00 0.00 C ATOM 6 O3' DT A 1 2.143 4.469 -0.330 1.00 0.00 O ATOM 7 C2' DT A 1 2.596 4.694 2.039 1.00 0.00 C ATOM 8 C1' DT A 1 2.513 6.079 2.691 1.00 0.00 C ATOM 9 N1 DT A 1 2.309 5.955 4.144 1.00 0.00 N ATOM 10 C2 DT A 1 3.175 6.638 4.977 1.00 0.00 C ATOM 11 O2 DT A 1 4.091 7.333 4.542 1.00 0.00 O ATOM 12 N3 DT A 1 2.950 6.492 6.334 1.00 0.00 N ATOM 13 C4 DT A 1 1.950 5.733 6.916 1.00 0.00 C ATOM 14 O4 DT A 1 1.839 5.672 8.139 1.00 0.00 O ATOM 15 C5 DT A 1 1.097 5.058 5.964 1.00 0.00 C ATOM 16 C7 DT A 1 -0.047 4.183 6.467 1.00 0.00 C ATOM 17 C6 DT A 1 1.298 5.187 4.638 1.00 0.00 C ATOM 0 H5' DT A 1 -1.098 5.212 0.456 1.00 0.00 H new ATOM 0 H5'' DT A 1 -0.817 5.234 2.186 1.00 0.00 H new ATOM 0 H4' DT A 1 0.933 6.522 0.071 1.00 0.00 H new ATOM 0 H3' DT A 1 0.849 3.830 1.102 1.00 0.00 H new ATOM 0 H2' DT A 1 2.421 3.909 2.775 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.588 4.522 1.620 1.00 0.00 H new ATOM 0 HO5' DT A 1 -2.313 6.889 1.518 1.00 0.00 H new ATOM 0 H1' DT A 1 3.443 6.626 2.536 1.00 0.00 H new ATOM 0 H3 DT A 1 3.579 6.990 6.964 1.00 0.00 H new ATOM 0 H71 DT A 1 -0.859 4.193 5.740 1.00 0.00 H new ATOM 0 H72 DT A 1 0.308 3.161 6.601 1.00 0.00 H new ATOM 0 H73 DT A 1 -0.409 4.569 7.420 1.00 0.00 H new ATOM 0 H6 DT A 1 0.643 4.670 3.952 1.00 0.00 H new ATOM 31 P DA A 2 3.185 5.548 -0.914 1.00 0.00 P ATOM 32 OP1 DA A 2 3.536 6.489 0.174 1.00 0.00 O ATOM 33 OP2 DA A 2 2.647 6.066 -2.192 1.00 0.00 O ATOM 34 O5' DA A 2 4.479 4.647 -1.239 1.00 0.00 O ATOM 35 C5' DA A 2 5.796 5.161 -1.020 1.00 0.00 C ATOM 36 C4' DA A 2 6.568 4.314 -0.012 1.00 0.00 C ATOM 37 O4' DA A 2 5.713 3.921 1.086 1.00 0.00 O ATOM 38 C3' DA A 2 7.111 3.050 -0.669 1.00 0.00 C ATOM 39 O3' DA A 2 8.533 2.979 -0.531 1.00 0.00 O ATOM 40 C2' DA A 2 6.444 1.901 0.043 1.00 0.00 C ATOM 41 C1' DA A 2 5.721 2.487 1.240 1.00 0.00 C ATOM 42 N9 DA A 2 4.346 1.957 1.366 1.00 0.00 N ATOM 43 C8 DA A 2 3.474 1.550 0.411 1.00 0.00 C ATOM 44 N7 DA A 2 2.318 1.124 0.800 1.00 0.00 N ATOM 45 C5 DA A 2 2.421 1.259 2.187 1.00 0.00 C ATOM 46 C6 DA A 2 1.535 0.983 3.234 1.00 0.00 C ATOM 47 N6 DA A 2 0.310 0.492 3.042 1.00 0.00 N ATOM 48 N1 DA A 2 1.958 1.234 4.486 1.00 0.00 N ATOM 49 C2 DA A 2 3.179 1.726 4.699 1.00 0.00 C ATOM 50 N3 DA A 2 4.097 2.024 3.784 1.00 0.00 N ATOM 51 C4 DA A 2 3.651 1.764 2.539 1.00 0.00 C ATOM 0 H5' DA A 2 5.731 6.188 -0.660 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.339 5.188 -1.965 1.00 0.00 H new ATOM 0 H4' DA A 2 7.393 4.922 0.358 1.00 0.00 H new ATOM 0 H3' DA A 2 6.902 3.032 -1.739 1.00 0.00 H new ATOM 0 H2' DA A 2 5.745 1.390 -0.619 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.181 1.163 0.360 1.00 0.00 H new ATOM 0 H1' DA A 2 6.239 2.205 2.157 1.00 0.00 H new ATOM 0 H8 DA A 2 3.736 1.581 -0.636 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.297 0.308 3.841 1.00 0.00 H new ATOM 0 H62 DA A 2 -0.020 0.300 2.096 1.00 0.00 H new ATOM 0 H2 DA A 2 3.453 1.902 5.729 1.00 0.00 H new ATOM 63 P DC A 3 9.442 2.380 -1.717 1.00 0.00 P ATOM 64 OP1 DC A 3 10.606 3.274 -1.905 1.00 0.00 O ATOM 65 OP2 DC A 3 8.559 2.066 -2.863 1.00 0.00 O ATOM 66 O5' DC A 3 9.967 0.994 -1.090 1.00 0.00 O ATOM 67 C5' DC A 3 10.273 0.897 0.304 1.00 0.00 C ATOM 68 C4' DC A 3 9.906 -0.474 0.863 1.00 0.00 C ATOM 69 O4' DC A 3 8.470 -0.634 0.918 1.00 0.00 O ATOM 70 C3' DC A 3 10.478 -1.584 -0.010 1.00 0.00 C ATOM 71 O3' DC A 3 11.469 -2.332 0.703 1.00 0.00 O ATOM 72 C2' DC A 3 9.308 -2.463 -0.384 1.00 0.00 C ATOM 73 C1' DC A 3 8.072 -1.856 0.261 1.00 0.00 C ATOM 74 N1 DC A 3 7.021 -1.603 -0.740 1.00 0.00 N ATOM 75 C2 DC A 3 5.735 -2.035 -0.456 1.00 0.00 C ATOM 76 O2 DC A 3 5.492 -2.589 0.614 1.00 0.00 O ATOM 77 N3 DC A 3 4.765 -1.826 -1.388 1.00 0.00 N ATOM 78 C4 DC A 3 5.047 -1.219 -2.549 1.00 0.00 C ATOM 79 N4 DC A 3 4.076 -1.032 -3.442 1.00 0.00 N ATOM 80 C5 DC A 3 6.375 -0.772 -2.841 1.00 0.00 C ATOM 81 C6 DC A 3 7.323 -0.985 -1.905 1.00 0.00 C ATOM 0 H5' DC A 3 9.733 1.670 0.851 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.336 1.081 0.458 1.00 0.00 H new ATOM 0 H4' DC A 3 10.326 -0.540 1.867 1.00 0.00 H new ATOM 0 H3' DC A 3 10.970 -1.180 -0.895 1.00 0.00 H new ATOM 0 H2' DC A 3 9.193 -2.512 -1.467 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.464 -3.483 -0.033 1.00 0.00 H new ATOM 0 H1' DC A 3 7.651 -2.550 0.988 1.00 0.00 H new ATOM 0 H41 DC A 3 4.280 -0.571 -4.329 1.00 0.00 H new ATOM 0 H42 DC A 3 3.128 -1.350 -3.239 1.00 0.00 H new ATOM 0 H5 DC A 3 6.609 -0.283 -3.775 1.00 0.00 H new ATOM 0 H6 DC A 3 8.336 -0.658 -2.088 1.00 0.00 H new ATOM 93 P DG A 4 11.119 -3.010 2.120 1.00 0.00 P ATOM 94 OP1 DG A 4 9.650 -2.980 2.297 1.00 0.00 O ATOM 95 OP2 DG A 4 11.997 -2.411 3.149 1.00 0.00 O ATOM 96 O5' DG A 4 11.572 -4.540 1.899 1.00 0.00 O ATOM 97 C5' DG A 4 10.676 -5.616 2.192 1.00 0.00 C ATOM 98 C4' DG A 4 10.683 -6.667 1.085 1.00 0.00 C ATOM 99 O4' DG A 4 10.196 -6.107 -0.152 1.00 0.00 O ATOM 100 C3' DG A 4 12.090 -7.199 0.850 1.00 0.00 C ATOM 101 O3' DG A 4 12.193 -8.569 1.251 1.00 0.00 O ATOM 102 C2' DG A 4 12.347 -7.050 -0.626 1.00 0.00 C ATOM 103 C1' DG A 4 11.140 -6.340 -1.215 1.00 0.00 C ATOM 104 N9 DG A 4 11.529 -5.081 -1.848 1.00 0.00 N ATOM 105 C8 DG A 4 12.421 -4.182 -1.427 1.00 0.00 C ATOM 106 N7 DG A 4 12.611 -3.129 -2.148 1.00 0.00 N ATOM 107 C5 DG A 4 11.720 -3.351 -3.203 1.00 0.00 C ATOM 108 C6 DG A 4 11.442 -2.555 -4.346 1.00 0.00 C ATOM 109 O6 DG A 4 11.936 -1.475 -4.662 1.00 0.00 O ATOM 110 N1 DG A 4 10.480 -3.147 -5.156 1.00 0.00 N ATOM 111 C2 DG A 4 9.859 -4.354 -4.902 1.00 0.00 C ATOM 112 N2 DG A 4 8.959 -4.754 -5.800 1.00 0.00 N ATOM 113 N3 DG A 4 10.115 -5.109 -3.828 1.00 0.00 N ATOM 114 C4 DG A 4 11.050 -4.552 -3.025 1.00 0.00 C ATOM 0 H5' DG A 4 9.666 -5.226 2.318 1.00 0.00 H new ATOM 0 H5'' DG A 4 10.959 -6.080 3.137 1.00 0.00 H new ATOM 0 H4' DG A 4 10.032 -7.480 1.406 1.00 0.00 H new ATOM 0 H3' DG A 4 12.825 -6.650 1.439 1.00 0.00 H new ATOM 0 H2' DG A 4 13.257 -6.477 -0.804 1.00 0.00 H new ATOM 0 H2'' DG A 4 12.488 -8.024 -1.094 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.105 -8.890 1.089 1.00 0.00 H new ATOM 0 H1' DG A 4 10.687 -6.960 -1.988 1.00 0.00 H new ATOM 0 H8 DG A 4 12.969 -4.332 -0.508 1.00 0.00 H new ATOM 0 H1 DG A 4 10.211 -2.650 -6.006 1.00 0.00 H new ATOM 0 H21 DG A 4 8.466 -5.637 -5.669 1.00 0.00 H new ATOM 0 H22 DG A 4 8.764 -4.177 -6.618 1.00 0.00 H new TER 127 DG A 4