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 -38:sc= 0.0256 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.779 -3.521 9.570 1.00 0.00 O ATOM 2 C5' DG A 1 4.898 -2.431 9.755 1.00 0.00 C ATOM 3 C4' DG A 1 5.332 -1.279 8.839 1.00 0.00 C ATOM 4 O4' DG A 1 5.268 -1.750 7.494 1.00 0.00 O ATOM 5 C3' DG A 1 4.377 -0.087 8.940 1.00 0.00 C ATOM 6 O3' DG A 1 5.123 1.087 8.671 1.00 0.00 O ATOM 7 C2' DG A 1 3.343 -0.410 7.863 1.00 0.00 C ATOM 8 C1' DG A 1 4.209 -1.091 6.805 1.00 0.00 C ATOM 9 N9 DG A 1 3.477 -2.063 5.950 1.00 0.00 N ATOM 10 C8 DG A 1 2.558 -3.031 6.300 1.00 0.00 C ATOM 11 N7 DG A 1 2.175 -3.790 5.313 1.00 0.00 N ATOM 12 C5 DG A 1 2.865 -3.278 4.211 1.00 0.00 C ATOM 13 C6 DG A 1 2.863 -3.668 2.827 1.00 0.00 C ATOM 14 O6 DG A 1 2.257 -4.582 2.271 1.00 0.00 O ATOM 15 N1 DG A 1 3.667 -2.870 2.036 1.00 0.00 N ATOM 16 C2 DG A 1 4.370 -1.801 2.498 1.00 0.00 C ATOM 17 N2 DG A 1 5.073 -1.126 1.620 1.00 0.00 N ATOM 18 N3 DG A 1 4.404 -1.414 3.774 1.00 0.00 N ATOM 19 C4 DG A 1 3.631 -2.194 4.588 1.00 0.00 C ATOM 0 H5' DG A 1 4.910 -2.109 10.796 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.875 -2.730 9.526 1.00 0.00 H new ATOM 0 H4' DG A 1 6.332 -0.961 9.133 1.00 0.00 H new ATOM 0 H3' DG A 1 3.901 0.075 9.907 1.00 0.00 H new ATOM 0 H2' DG A 1 2.556 -1.067 8.234 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.856 0.487 7.480 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.024 -3.586 8.623 1.00 0.00 H new ATOM 0 H1' DG A 1 4.570 -0.325 6.118 1.00 0.00 H new ATOM 0 H8 DG A 1 2.187 -3.149 7.307 1.00 0.00 H new ATOM 0 H1 DG A 1 3.738 -3.097 1.044 1.00 0.00 H new ATOM 0 H21 DG A 1 5.617 -0.316 1.917 1.00 0.00 H new ATOM 0 H22 DG A 1 5.075 -1.411 0.641 1.00 0.00 H new ATOM 32 P DC A 2 4.499 2.560 8.865 1.00 0.00 P ATOM 33 OP1 DC A 2 5.609 3.496 9.147 1.00 0.00 O ATOM 34 OP2 DC A 2 3.357 2.452 9.798 1.00 0.00 O ATOM 35 O5' DC A 2 3.933 2.860 7.389 1.00 0.00 O ATOM 36 C5' DC A 2 4.814 3.148 6.316 1.00 0.00 C ATOM 37 C4' DC A 2 4.043 3.341 5.006 1.00 0.00 C ATOM 38 O4' DC A 2 3.497 2.108 4.557 1.00 0.00 O ATOM 39 C3' DC A 2 2.886 4.343 5.114 1.00 0.00 C ATOM 40 O3' DC A 2 3.079 5.308 4.089 1.00 0.00 O ATOM 41 C2' DC A 2 1.668 3.456 4.867 1.00 0.00 C ATOM 42 C1' DC A 2 2.250 2.379 3.949 1.00 0.00 C ATOM 43 N1 DC A 2 1.495 1.102 3.808 1.00 0.00 N ATOM 44 C2 DC A 2 1.513 0.449 2.570 1.00 0.00 C ATOM 45 O2 DC A 2 2.057 0.937 1.579 1.00 0.00 O ATOM 46 N3 DC A 2 0.929 -0.769 2.437 1.00 0.00 N ATOM 47 C4 DC A 2 0.378 -1.347 3.490 1.00 0.00 C ATOM 48 N4 DC A 2 -0.151 -2.528 3.291 1.00 0.00 N ATOM 49 C5 DC A 2 0.374 -0.752 4.787 1.00 0.00 C ATOM 50 C6 DC A 2 0.926 0.483 4.896 1.00 0.00 C ATOM 0 H5' DC A 2 5.532 2.336 6.203 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.385 4.049 6.542 1.00 0.00 H new ATOM 0 H4' DC A 2 4.776 3.734 4.302 1.00 0.00 H new ATOM 0 H3' DC A 2 2.795 4.889 6.053 1.00 0.00 H new ATOM 0 H2' DC A 2 1.273 3.036 5.792 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.853 4.002 4.392 1.00 0.00 H new ATOM 0 H1' DC A 2 2.255 2.756 2.926 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.592 -3.026 4.064 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.122 -2.950 2.363 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.048 -1.260 5.641 1.00 0.00 H new ATOM 0 H6 DC A 2 0.918 0.987 5.851 1.00 0.00 H new ATOM 62 P DG A 3 2.067 6.540 3.833 1.00 0.00 P ATOM 63 OP1 DG A 3 2.799 7.599 3.108 1.00 0.00 O ATOM 64 OP2 DG A 3 1.361 6.841 5.094 1.00 0.00 O ATOM 65 O5' DG A 3 1.018 5.871 2.814 1.00 0.00 O ATOM 66 C5' DG A 3 1.419 5.450 1.523 1.00 0.00 C ATOM 67 C4' DG A 3 0.293 4.723 0.777 1.00 0.00 C ATOM 68 O4' DG A 3 -0.071 3.533 1.476 1.00 0.00 O ATOM 69 C3' DG A 3 -0.980 5.564 0.610 1.00 0.00 C ATOM 70 O3' DG A 3 -1.487 5.270 -0.685 1.00 0.00 O ATOM 71 C2' DG A 3 -1.849 5.028 1.742 1.00 0.00 C ATOM 72 C1' DG A 3 -1.476 3.551 1.688 1.00 0.00 C ATOM 73 N9 DG A 3 -1.847 2.750 2.878 1.00 0.00 N ATOM 74 C8 DG A 3 -1.975 3.132 4.192 1.00 0.00 C ATOM 75 N7 DG A 3 -2.244 2.152 5.011 1.00 0.00 N ATOM 76 C5 DG A 3 -2.405 1.049 4.164 1.00 0.00 C ATOM 77 C6 DG A 3 -2.789 -0.314 4.425 1.00 0.00 C ATOM 78 O6 DG A 3 -3.005 -0.881 5.493 1.00 0.00 O ATOM 79 N1 DG A 3 -2.945 -1.073 3.278 1.00 0.00 N ATOM 80 C2 DG A 3 -2.731 -0.602 2.018 1.00 0.00 C ATOM 81 N2 DG A 3 -2.863 -1.437 1.015 1.00 0.00 N ATOM 82 N3 DG A 3 -2.342 0.640 1.744 1.00 0.00 N ATOM 83 C4 DG A 3 -2.204 1.424 2.855 1.00 0.00 C ATOM 0 H5' DG A 3 2.282 4.789 1.609 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.738 6.316 0.943 1.00 0.00 H new ATOM 0 H4' DG A 3 0.693 4.508 -0.214 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.885 6.648 0.668 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.609 5.483 2.703 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.912 5.196 1.567 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.046 3.071 0.892 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.863 4.155 4.519 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.238 -2.044 3.383 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.709 -1.115 0.060 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.119 -2.409 1.191 1.00 0.00 H new ATOM 95 P DA A 4 -2.842 5.900 -1.294 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.559 6.370 -2.666 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.441 6.817 -0.301 1.00 0.00 O ATOM 98 O5' DA A 4 -3.767 4.584 -1.384 1.00 0.00 O ATOM 99 C5' DA A 4 -3.449 3.524 -2.281 1.00 0.00 C ATOM 100 C4' DA A 4 -4.444 2.358 -2.177 1.00 0.00 C ATOM 101 O4' DA A 4 -4.424 1.888 -0.839 1.00 0.00 O ATOM 102 C3' DA A 4 -5.876 2.788 -2.519 1.00 0.00 C ATOM 103 O3' DA A 4 -6.517 1.692 -3.149 1.00 0.00 O ATOM 104 C2' DA A 4 -6.492 2.949 -1.136 1.00 0.00 C ATOM 105 C1' DA A 4 -5.755 1.855 -0.368 1.00 0.00 C ATOM 106 N9 DA A 4 -5.718 2.107 1.080 1.00 0.00 N ATOM 107 C8 DA A 4 -5.188 3.195 1.721 1.00 0.00 C ATOM 108 N7 DA A 4 -5.131 3.080 3.021 1.00 0.00 N ATOM 109 C5 DA A 4 -5.682 1.814 3.248 1.00 0.00 C ATOM 110 C6 DA A 4 -5.873 1.005 4.390 1.00 0.00 C ATOM 111 N6 DA A 4 -5.446 1.303 5.602 1.00 0.00 N ATOM 112 N1 DA A 4 -6.438 -0.202 4.291 1.00 0.00 N ATOM 113 C2 DA A 4 -6.793 -0.621 3.084 1.00 0.00 C ATOM 114 N3 DA A 4 -6.642 0.001 1.920 1.00 0.00 N ATOM 115 C4 DA A 4 -6.069 1.226 2.073 1.00 0.00 C ATOM 0 H5' DA A 4 -2.443 3.161 -2.070 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.443 3.904 -3.303 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.148 1.587 -2.888 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.947 3.669 -3.157 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.315 3.940 -0.717 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.571 2.794 -1.143 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.262 0.902 -0.523 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.846 4.074 1.196 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.624 0.664 6.377 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.937 2.172 5.764 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.265 -1.592 3.042 1.00 0.00 H new ATOM 127 P DA A 5 -7.671 1.882 -4.254 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.108 3.293 -4.281 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.654 0.784 -4.119 1.00 0.00 O ATOM 130 O5' DA A 5 -6.715 1.586 -5.516 1.00 0.00 O ATOM 131 C5' DA A 5 -6.348 0.254 -5.827 1.00 0.00 C ATOM 132 C4' DA A 5 -4.963 0.205 -6.483 1.00 0.00 C ATOM 133 O4' DA A 5 -4.004 0.555 -5.491 1.00 0.00 O ATOM 134 C3' DA A 5 -4.607 -1.215 -6.950 1.00 0.00 C ATOM 135 O3' DA A 5 -3.841 -1.120 -8.141 1.00 0.00 O ATOM 136 C2' DA A 5 -3.817 -1.745 -5.749 1.00 0.00 C ATOM 137 C1' DA A 5 -3.057 -0.484 -5.353 1.00 0.00 C ATOM 138 N9 DA A 5 -2.521 -0.435 -3.972 1.00 0.00 N ATOM 139 C8 DA A 5 -2.935 -1.106 -2.842 1.00 0.00 C ATOM 140 N7 DA A 5 -2.366 -0.698 -1.737 1.00 0.00 N ATOM 141 C5 DA A 5 -1.487 0.295 -2.181 1.00 0.00 C ATOM 142 C6 DA A 5 -0.572 1.169 -1.547 1.00 0.00 C ATOM 143 N6 DA A 5 -0.394 1.249 -0.244 1.00 0.00 N ATOM 144 N1 DA A 5 0.180 2.011 -2.258 1.00 0.00 N ATOM 145 C2 DA A 5 0.022 2.023 -3.575 1.00 0.00 C ATOM 146 N3 DA A 5 -0.809 1.289 -4.307 1.00 0.00 N ATOM 147 C4 DA A 5 -1.542 0.431 -3.542 1.00 0.00 C ATOM 0 H5' DA A 5 -7.088 -0.184 -6.497 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.346 -0.348 -4.918 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.965 0.879 -7.339 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.442 -1.869 -7.202 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.465 -2.108 -4.952 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.151 -2.565 -6.017 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.170 -0.420 -5.984 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.666 -1.900 -2.866 1.00 0.00 H new ATOM 0 H61 DA A 5 0.286 1.906 0.138 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.937 0.654 0.382 1.00 0.00 H new ATOM 0 H2 DA A 5 0.646 2.715 -4.120 1.00 0.00 H new ATOM 159 P DG A 6 -3.284 -2.417 -8.926 1.00 0.00 P ATOM 160 OP1 DG A 6 -3.062 -2.041 -10.338 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.140 -3.574 -8.583 1.00 0.00 O ATOM 162 O5' DG A 6 -1.852 -2.609 -8.220 1.00 0.00 O ATOM 163 C5' DG A 6 -0.847 -1.617 -8.345 1.00 0.00 C ATOM 164 C4' DG A 6 0.290 -1.845 -7.347 1.00 0.00 C ATOM 165 O4' DG A 6 -0.191 -1.843 -6.012 1.00 0.00 O ATOM 166 C3' DG A 6 1.055 -3.158 -7.564 1.00 0.00 C ATOM 167 O3' DG A 6 2.309 -2.857 -8.161 1.00 0.00 O ATOM 168 C2' DG A 6 1.161 -3.732 -6.147 1.00 0.00 C ATOM 169 C1' DG A 6 0.742 -2.570 -5.248 1.00 0.00 C ATOM 170 N9 DG A 6 0.161 -2.987 -3.951 1.00 0.00 N ATOM 171 C8 DG A 6 -0.788 -3.940 -3.661 1.00 0.00 C ATOM 172 N7 DG A 6 -1.027 -4.089 -2.387 1.00 0.00 N ATOM 173 C5 DG A 6 -0.196 -3.147 -1.773 1.00 0.00 C ATOM 174 C6 DG A 6 0.000 -2.807 -0.388 1.00 0.00 C ATOM 175 O6 DG A 6 -0.514 -3.289 0.620 1.00 0.00 O ATOM 176 N1 DG A 6 0.917 -1.789 -0.209 1.00 0.00 N ATOM 177 C2 DG A 6 1.610 -1.199 -1.218 1.00 0.00 C ATOM 178 N2 DG A 6 2.418 -0.219 -0.896 1.00 0.00 N ATOM 179 N3 DG A 6 1.477 -1.506 -2.508 1.00 0.00 N ATOM 180 C4 DG A 6 0.544 -2.482 -2.727 1.00 0.00 C ATOM 0 H5' DG A 6 -1.284 -0.632 -8.182 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.449 -1.626 -9.360 1.00 0.00 H new ATOM 0 H4' DG A 6 0.976 -1.016 -7.520 1.00 0.00 H new ATOM 0 H3' DG A 6 0.584 -3.877 -8.235 1.00 0.00 H new ATOM 0 H2' DG A 6 0.508 -4.595 -6.015 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.175 -4.063 -5.925 1.00 0.00 H new ATOM 0 H1' DG A 6 1.614 -1.982 -4.963 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.292 -4.516 -4.423 1.00 0.00 H new ATOM 0 H1 DG A 6 1.084 -1.459 0.742 1.00 0.00 H new ATOM 0 H21 DG A 6 2.959 0.254 -1.619 1.00 0.00 H new ATOM 0 H22 DG A 6 2.506 0.070 0.078 1.00 0.00 H new ATOM 192 P DC A 7 3.426 -3.980 -8.480 1.00 0.00 P ATOM 193 OP1 DC A 7 4.119 -3.621 -9.736 1.00 0.00 O ATOM 194 OP2 DC A 7 2.838 -5.326 -8.303 1.00 0.00 O ATOM 195 O5' DC A 7 4.440 -3.709 -7.262 1.00 0.00 O ATOM 196 C5' DC A 7 5.213 -2.521 -7.223 1.00 0.00 C ATOM 197 C4' DC A 7 5.929 -2.379 -5.878 1.00 0.00 C ATOM 198 O4' DC A 7 4.983 -2.196 -4.845 1.00 0.00 O ATOM 199 C3' DC A 7 6.739 -3.613 -5.481 1.00 0.00 C ATOM 200 O3' DC A 7 8.049 -3.611 -6.020 1.00 0.00 O ATOM 201 C2' DC A 7 6.757 -3.517 -3.968 1.00 0.00 C ATOM 202 C1' DC A 7 5.572 -2.600 -3.625 1.00 0.00 C ATOM 203 N1 DC A 7 4.551 -3.316 -2.816 1.00 0.00 N ATOM 204 C2 DC A 7 4.479 -3.061 -1.442 1.00 0.00 C ATOM 205 O2 DC A 7 5.189 -2.209 -0.907 1.00 0.00 O ATOM 206 N3 DC A 7 3.623 -3.769 -0.664 1.00 0.00 N ATOM 207 C4 DC A 7 2.849 -4.683 -1.222 1.00 0.00 C ATOM 208 N4 DC A 7 2.025 -5.310 -0.420 1.00 0.00 N ATOM 209 C5 DC A 7 2.875 -4.980 -2.618 1.00 0.00 C ATOM 210 C6 DC A 7 3.746 -4.278 -3.384 1.00 0.00 C ATOM 0 H5' DC A 7 4.569 -1.658 -7.389 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.946 -2.532 -8.030 1.00 0.00 H new ATOM 0 H4' DC A 7 6.600 -1.529 -6.002 1.00 0.00 H new ATOM 0 H3' DC A 7 6.307 -4.539 -5.861 1.00 0.00 H new ATOM 0 H2' DC A 7 6.646 -4.498 -3.507 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.698 -3.101 -3.608 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.522 -4.420 -5.734 1.00 0.00 H new ATOM 0 H1' DC A 7 5.929 -1.750 -3.044 1.00 0.00 H new ATOM 0 H41 DC A 7 1.401 -6.027 -0.789 1.00 0.00 H new ATOM 0 H42 DC A 7 2.008 -5.081 0.574 1.00 0.00 H new ATOM 0 H5 DC A 7 2.228 -5.732 -3.046 1.00 0.00 H new ATOM 0 H6 DC A 7 3.809 -4.474 -4.444 1.00 0.00 H new TER 223 DC A 7