USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 DG O5' : rot -23:sc= 0.0249 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.335 -0.026 10.643 1.00 0.00 O ATOM 2 C5' DG A 1 4.143 1.259 10.091 1.00 0.00 C ATOM 3 C4' DG A 1 5.100 1.435 8.903 1.00 0.00 C ATOM 4 O4' DG A 1 4.795 0.422 7.944 1.00 0.00 O ATOM 5 C3' DG A 1 4.884 2.777 8.203 1.00 0.00 C ATOM 6 O3' DG A 1 6.105 3.147 7.588 1.00 0.00 O ATOM 7 C2' DG A 1 3.763 2.445 7.217 1.00 0.00 C ATOM 8 C1' DG A 1 4.067 0.989 6.852 1.00 0.00 C ATOM 9 N9 DG A 1 2.864 0.170 6.527 1.00 0.00 N ATOM 10 C8 DG A 1 1.629 0.108 7.143 1.00 0.00 C ATOM 11 N7 DG A 1 0.831 -0.800 6.660 1.00 0.00 N ATOM 12 C5 DG A 1 1.561 -1.363 5.609 1.00 0.00 C ATOM 13 C6 DG A 1 1.224 -2.400 4.668 1.00 0.00 C ATOM 14 O6 DG A 1 0.201 -3.078 4.574 1.00 0.00 O ATOM 15 N1 DG A 1 2.224 -2.639 3.746 1.00 0.00 N ATOM 16 C2 DG A 1 3.402 -1.956 3.705 1.00 0.00 C ATOM 17 N2 DG A 1 4.248 -2.280 2.758 1.00 0.00 N ATOM 18 N3 DG A 1 3.754 -1.002 4.568 1.00 0.00 N ATOM 19 C4 DG A 1 2.789 -0.747 5.502 1.00 0.00 C ATOM 0 H5' DG A 1 4.331 2.025 10.843 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.110 1.379 9.765 1.00 0.00 H new ATOM 0 H4' DG A 1 6.123 1.379 9.275 1.00 0.00 H new ATOM 0 H3' DG A 1 4.610 3.623 8.833 1.00 0.00 H new ATOM 0 H2' DG A 1 2.778 2.553 7.671 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.785 3.096 6.343 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.720 -0.619 9.965 1.00 0.00 H new ATOM 0 H1' DG A 1 4.650 0.983 5.931 1.00 0.00 H new ATOM 0 H8 DG A 1 1.349 0.759 7.958 1.00 0.00 H new ATOM 0 H1 DG A 1 2.071 -3.372 3.053 1.00 0.00 H new ATOM 0 H21 DG A 1 5.143 -1.797 2.687 1.00 0.00 H new ATOM 0 H22 DG A 1 4.011 -3.016 2.092 1.00 0.00 H new ATOM 32 P DC A 2 6.340 4.615 6.970 1.00 0.00 P ATOM 33 OP1 DC A 2 7.797 4.861 6.911 1.00 0.00 O ATOM 34 OP2 DC A 2 5.449 5.559 7.679 1.00 0.00 O ATOM 35 O5' DC A 2 5.792 4.412 5.474 1.00 0.00 O ATOM 36 C5' DC A 2 6.511 3.632 4.534 1.00 0.00 C ATOM 37 C4' DC A 2 5.665 3.379 3.287 1.00 0.00 C ATOM 38 O4' DC A 2 4.587 2.487 3.560 1.00 0.00 O ATOM 39 C3' DC A 2 5.079 4.645 2.642 1.00 0.00 C ATOM 40 O3' DC A 2 5.605 4.752 1.325 1.00 0.00 O ATOM 41 C2' DC A 2 3.600 4.290 2.630 1.00 0.00 C ATOM 42 C1' DC A 2 3.570 2.762 2.614 1.00 0.00 C ATOM 43 N1 DC A 2 2.308 2.084 3.022 1.00 0.00 N ATOM 44 C2 DC A 2 1.902 0.939 2.326 1.00 0.00 C ATOM 45 O2 DC A 2 2.552 0.486 1.384 1.00 0.00 O ATOM 46 N3 DC A 2 0.766 0.288 2.687 1.00 0.00 N ATOM 47 C4 DC A 2 0.048 0.745 3.699 1.00 0.00 C ATOM 48 N4 DC A 2 -1.007 0.044 4.034 1.00 0.00 N ATOM 49 C5 DC A 2 0.409 1.904 4.443 1.00 0.00 C ATOM 50 C6 DC A 2 1.519 2.569 4.036 1.00 0.00 C ATOM 0 H5' DC A 2 6.797 2.682 4.985 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.433 4.144 4.257 1.00 0.00 H new ATOM 0 H4' DC A 2 6.368 2.941 2.579 1.00 0.00 H new ATOM 0 H3' DC A 2 5.292 5.592 3.138 1.00 0.00 H new ATOM 0 H2' DC A 2 3.090 4.687 3.508 1.00 0.00 H new ATOM 0 H2'' DC A 2 3.100 4.705 1.755 1.00 0.00 H new ATOM 0 H1' DC A 2 3.687 2.388 1.597 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.598 0.349 4.807 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.238 -0.807 3.521 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.172 2.237 5.290 1.00 0.00 H new ATOM 0 H6 DC A 2 1.787 3.497 4.518 1.00 0.00 H new ATOM 62 P DG A 3 5.149 5.902 0.285 1.00 0.00 P ATOM 63 OP1 DG A 3 6.193 6.015 -0.756 1.00 0.00 O ATOM 64 OP2 DG A 3 4.730 7.093 1.053 1.00 0.00 O ATOM 65 O5' DG A 3 3.839 5.249 -0.388 1.00 0.00 O ATOM 66 C5' DG A 3 3.928 4.058 -1.152 1.00 0.00 C ATOM 67 C4' DG A 3 2.555 3.576 -1.636 1.00 0.00 C ATOM 68 O4' DG A 3 1.716 3.283 -0.524 1.00 0.00 O ATOM 69 C3' DG A 3 1.820 4.594 -2.518 1.00 0.00 C ATOM 70 O3' DG A 3 1.210 3.852 -3.564 1.00 0.00 O ATOM 71 C2' DG A 3 0.831 5.202 -1.527 1.00 0.00 C ATOM 72 C1' DG A 3 0.485 3.975 -0.692 1.00 0.00 C ATOM 73 N9 DG A 3 -0.096 4.270 0.637 1.00 0.00 N ATOM 74 C8 DG A 3 0.201 5.286 1.508 1.00 0.00 C ATOM 75 N7 DG A 3 -0.327 5.158 2.698 1.00 0.00 N ATOM 76 C5 DG A 3 -1.157 4.036 2.553 1.00 0.00 C ATOM 77 C6 DG A 3 -2.136 3.445 3.430 1.00 0.00 C ATOM 78 O6 DG A 3 -2.454 3.757 4.574 1.00 0.00 O ATOM 79 N1 DG A 3 -2.811 2.376 2.868 1.00 0.00 N ATOM 80 C2 DG A 3 -2.556 1.886 1.620 1.00 0.00 C ATOM 81 N2 DG A 3 -3.206 0.817 1.226 1.00 0.00 N ATOM 82 N3 DG A 3 -1.659 2.401 0.786 1.00 0.00 N ATOM 83 C4 DG A 3 -1.008 3.487 1.298 1.00 0.00 C ATOM 0 H5' DG A 3 4.394 3.277 -0.551 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.576 4.228 -2.012 1.00 0.00 H new ATOM 0 H4' DG A 3 2.754 2.688 -2.236 1.00 0.00 H new ATOM 0 H3' DG A 3 2.412 5.372 -3.000 1.00 0.00 H new ATOM 0 H2' DG A 3 1.278 5.997 -0.930 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.043 5.627 -2.021 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.287 3.404 -1.208 1.00 0.00 H new ATOM 0 H8 DG A 3 0.822 6.126 1.233 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.543 1.927 3.419 1.00 0.00 H new ATOM 0 H21 DG A 3 -3.035 0.429 0.298 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.882 0.373 1.848 1.00 0.00 H new ATOM 95 P DA A 4 0.243 4.505 -4.674 1.00 0.00 P ATOM 96 OP1 DA A 4 0.488 3.822 -5.962 1.00 0.00 O ATOM 97 OP2 DA A 4 0.337 5.978 -4.583 1.00 0.00 O ATOM 98 O5' DA A 4 -1.196 4.050 -4.113 1.00 0.00 O ATOM 99 C5' DA A 4 -1.584 2.681 -4.126 1.00 0.00 C ATOM 100 C4' DA A 4 -3.051 2.493 -3.719 1.00 0.00 C ATOM 101 O4' DA A 4 -3.226 2.786 -2.344 1.00 0.00 O ATOM 102 C3' DA A 4 -3.980 3.395 -4.544 1.00 0.00 C ATOM 103 O3' DA A 4 -5.151 2.631 -4.786 1.00 0.00 O ATOM 104 C2' DA A 4 -4.302 4.487 -3.530 1.00 0.00 C ATOM 105 C1' DA A 4 -4.327 3.665 -2.243 1.00 0.00 C ATOM 106 N9 DA A 4 -4.170 4.467 -1.019 1.00 0.00 N ATOM 107 C8 DA A 4 -3.126 5.283 -0.675 1.00 0.00 C ATOM 108 N7 DA A 4 -3.196 5.755 0.543 1.00 0.00 N ATOM 109 C5 DA A 4 -4.397 5.218 1.024 1.00 0.00 C ATOM 110 C6 DA A 4 -5.092 5.266 2.256 1.00 0.00 C ATOM 111 N6 DA A 4 -4.652 5.872 3.344 1.00 0.00 N ATOM 112 N1 DA A 4 -6.280 4.664 2.402 1.00 0.00 N ATOM 113 C2 DA A 4 -6.762 4.003 1.351 1.00 0.00 C ATOM 114 N3 DA A 4 -6.211 3.829 0.157 1.00 0.00 N ATOM 115 C4 DA A 4 -5.011 4.462 0.062 1.00 0.00 C ATOM 0 H5' DA A 4 -0.945 2.117 -3.447 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.430 2.270 -5.124 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.310 1.451 -3.910 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.585 3.770 -5.488 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.544 5.270 -3.508 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.257 4.973 -3.731 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.295 3.171 -2.155 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.316 5.517 -1.350 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.213 5.862 4.196 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.751 6.350 3.332 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.731 3.548 1.489 1.00 0.00 H new ATOM 127 P DA A 5 -6.053 2.796 -6.107 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.614 3.978 -6.878 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.476 2.582 -5.764 1.00 0.00 O ATOM 130 O5' DA A 5 -5.436 1.447 -6.747 1.00 0.00 O ATOM 131 C5' DA A 5 -5.923 0.180 -6.328 1.00 0.00 C ATOM 132 C4' DA A 5 -4.842 -0.907 -6.397 1.00 0.00 C ATOM 133 O4' DA A 5 -3.867 -0.570 -5.418 1.00 0.00 O ATOM 134 C3' DA A 5 -5.367 -2.299 -5.994 1.00 0.00 C ATOM 135 O3' DA A 5 -4.796 -3.252 -6.880 1.00 0.00 O ATOM 136 C2' DA A 5 -4.867 -2.434 -4.549 1.00 0.00 C ATOM 137 C1' DA A 5 -3.531 -1.716 -4.668 1.00 0.00 C ATOM 138 N9 DA A 5 -2.893 -1.265 -3.411 1.00 0.00 N ATOM 139 C8 DA A 5 -3.454 -0.970 -2.189 1.00 0.00 C ATOM 140 N7 DA A 5 -2.637 -0.397 -1.344 1.00 0.00 N ATOM 141 C5 DA A 5 -1.434 -0.337 -2.061 1.00 0.00 C ATOM 142 C6 DA A 5 -0.142 0.176 -1.799 1.00 0.00 C ATOM 143 N6 DA A 5 0.199 0.831 -0.708 1.00 0.00 N ATOM 144 N1 DA A 5 0.846 0.043 -2.691 1.00 0.00 N ATOM 145 C2 DA A 5 0.567 -0.556 -3.839 1.00 0.00 C ATOM 146 N3 DA A 5 -0.596 -1.052 -4.243 1.00 0.00 N ATOM 147 C4 DA A 5 -1.568 -0.911 -3.297 1.00 0.00 C ATOM 0 H5' DA A 5 -6.767 -0.109 -6.955 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.296 0.255 -5.306 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.472 -0.950 -7.421 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.446 -2.445 -6.051 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.534 -1.958 -3.830 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.756 -3.474 -4.241 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.799 -2.405 -5.090 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.483 -1.193 -1.948 1.00 0.00 H new ATOM 0 H61 DA A 5 1.154 1.170 -0.594 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.492 0.999 0.023 1.00 0.00 H new ATOM 0 H2 DA A 5 1.389 -0.653 -4.533 1.00 0.00 H new ATOM 159 P DG A 6 -5.034 -4.846 -6.738 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.865 -5.461 -8.071 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.272 -5.068 -5.962 1.00 0.00 O ATOM 162 O5' DG A 6 -3.770 -5.252 -5.824 1.00 0.00 O ATOM 163 C5' DG A 6 -2.446 -5.084 -6.304 1.00 0.00 C ATOM 164 C4' DG A 6 -1.416 -5.199 -5.178 1.00 0.00 C ATOM 165 O4' DG A 6 -1.720 -4.325 -4.107 1.00 0.00 O ATOM 166 C3' DG A 6 -1.265 -6.607 -4.592 1.00 0.00 C ATOM 167 O3' DG A 6 -0.170 -7.248 -5.232 1.00 0.00 O ATOM 168 C2' DG A 6 -1.042 -6.345 -3.096 1.00 0.00 C ATOM 169 C1' DG A 6 -1.045 -4.825 -2.979 1.00 0.00 C ATOM 170 N9 DG A 6 -1.624 -4.305 -1.717 1.00 0.00 N ATOM 171 C8 DG A 6 -2.824 -4.532 -1.068 1.00 0.00 C ATOM 172 N7 DG A 6 -2.967 -3.874 0.050 1.00 0.00 N ATOM 173 C5 DG A 6 -1.758 -3.201 0.205 1.00 0.00 C ATOM 174 C6 DG A 6 -1.288 -2.324 1.242 1.00 0.00 C ATOM 175 O6 DG A 6 -1.862 -1.935 2.258 1.00 0.00 O ATOM 176 N1 DG A 6 0.008 -1.893 1.041 1.00 0.00 N ATOM 177 C2 DG A 6 0.782 -2.272 -0.009 1.00 0.00 C ATOM 178 N2 DG A 6 1.994 -1.776 -0.078 1.00 0.00 N ATOM 179 N3 DG A 6 0.376 -3.074 -0.993 1.00 0.00 N ATOM 180 C4 DG A 6 -0.915 -3.501 -0.842 1.00 0.00 C ATOM 0 H5' DG A 6 -2.354 -4.109 -6.783 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.237 -5.835 -7.066 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.475 -4.930 -5.659 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.116 -7.272 -4.740 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.831 -6.793 -2.491 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.098 -6.769 -2.754 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.012 -4.479 -2.946 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.580 -5.199 -1.455 1.00 0.00 H new ATOM 0 H1 DG A 6 0.409 -1.250 1.723 1.00 0.00 H new ATOM 0 H21 DG A 6 2.608 -2.035 -0.850 1.00 0.00 H new ATOM 0 H22 DG A 6 2.323 -1.131 0.641 1.00 0.00 H new ATOM 192 P DC A 7 0.342 -8.726 -4.833 1.00 0.00 P ATOM 193 OP1 DC A 7 1.010 -9.333 -6.005 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.744 -9.443 -4.129 1.00 0.00 O ATOM 195 O5' DC A 7 1.478 -8.361 -3.757 1.00 0.00 O ATOM 196 C5' DC A 7 2.641 -7.645 -4.143 1.00 0.00 C ATOM 197 C4' DC A 7 3.471 -7.253 -2.918 1.00 0.00 C ATOM 198 O4' DC A 7 2.814 -6.252 -2.162 1.00 0.00 O ATOM 199 C3' DC A 7 3.734 -8.423 -1.965 1.00 0.00 C ATOM 200 O3' DC A 7 4.948 -9.093 -2.255 1.00 0.00 O ATOM 201 C2' DC A 7 3.781 -7.767 -0.594 1.00 0.00 C ATOM 202 C1' DC A 7 3.306 -6.313 -0.839 1.00 0.00 C ATOM 203 N1 DC A 7 2.213 -5.987 0.129 1.00 0.00 N ATOM 204 C2 DC A 7 2.412 -5.022 1.117 1.00 0.00 C ATOM 205 O2 DC A 7 3.479 -4.420 1.221 1.00 0.00 O ATOM 206 N3 DC A 7 1.421 -4.753 2.003 1.00 0.00 N ATOM 207 C4 DC A 7 0.271 -5.402 1.909 1.00 0.00 C ATOM 208 N4 DC A 7 -0.648 -5.061 2.777 1.00 0.00 N ATOM 209 C5 DC A 7 0.031 -6.419 0.934 1.00 0.00 C ATOM 210 C6 DC A 7 1.035 -6.698 0.063 1.00 0.00 C ATOM 0 H5' DC A 7 2.356 -6.750 -4.696 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.243 -8.256 -4.815 1.00 0.00 H new ATOM 0 H4' DC A 7 4.419 -6.897 -3.322 1.00 0.00 H new ATOM 0 H3' DC A 7 2.969 -9.195 -2.045 1.00 0.00 H new ATOM 0 H2' DC A 7 3.132 -8.282 0.114 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.788 -7.790 -0.178 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.074 -9.830 -1.621 1.00 0.00 H new ATOM 0 H1' DC A 7 4.119 -5.600 -0.701 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.559 -5.520 2.763 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.453 -4.336 3.468 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.911 -6.945 0.892 1.00 0.00 H new ATOM 0 H6 DC A 7 0.910 -7.474 -0.678 1.00 0.00 H new TER 223 DC A 7