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 -28:sc= 0.0337 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 6.233 -3.675 9.008 1.00 0.00 O ATOM 2 C5' DG A 1 5.266 -2.702 9.348 1.00 0.00 C ATOM 3 C4' DG A 1 5.549 -1.427 8.543 1.00 0.00 C ATOM 4 O4' DG A 1 5.453 -1.755 7.158 1.00 0.00 O ATOM 5 C3' DG A 1 4.512 -0.338 8.817 1.00 0.00 C ATOM 6 O3' DG A 1 5.148 0.916 8.640 1.00 0.00 O ATOM 7 C2' DG A 1 3.444 -0.642 7.767 1.00 0.00 C ATOM 8 C1' DG A 1 4.295 -1.141 6.597 1.00 0.00 C ATOM 9 N9 DG A 1 3.592 -2.100 5.703 1.00 0.00 N ATOM 10 C8 DG A 1 2.734 -3.130 6.021 1.00 0.00 C ATOM 11 N7 DG A 1 2.343 -3.839 5.002 1.00 0.00 N ATOM 12 C5 DG A 1 2.963 -3.223 3.910 1.00 0.00 C ATOM 13 C6 DG A 1 2.921 -3.519 2.505 1.00 0.00 C ATOM 14 O6 DG A 1 2.322 -4.414 1.912 1.00 0.00 O ATOM 15 N1 DG A 1 3.678 -2.651 1.742 1.00 0.00 N ATOM 16 C2 DG A 1 4.372 -1.597 2.250 1.00 0.00 C ATOM 17 N2 DG A 1 5.058 -0.870 1.401 1.00 0.00 N ATOM 18 N3 DG A 1 4.434 -1.289 3.545 1.00 0.00 N ATOM 19 C4 DG A 1 3.709 -2.142 4.331 1.00 0.00 C ATOM 0 H5' DG A 1 5.302 -2.490 10.417 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.264 -3.072 9.130 1.00 0.00 H new ATOM 0 H4' DG A 1 6.535 -1.058 8.826 1.00 0.00 H new ATOM 0 H3' DG A 1 4.080 -0.311 9.817 1.00 0.00 H new ATOM 0 H2' DG A 1 2.736 -1.397 8.110 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.865 0.243 7.504 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.551 -3.515 8.095 1.00 0.00 H new ATOM 0 H1' DG A 1 4.541 -0.289 5.963 1.00 0.00 H new ATOM 0 H8 DG A 1 2.413 -3.332 7.032 1.00 0.00 H new ATOM 0 H1 DG A 1 3.719 -2.810 0.735 1.00 0.00 H new ATOM 0 H21 DG A 1 5.595 -0.069 1.733 1.00 0.00 H new ATOM 0 H22 DG A 1 5.055 -1.106 0.409 1.00 0.00 H new ATOM 32 P DC A 2 4.394 2.308 8.933 1.00 0.00 P ATOM 33 OP1 DC A 2 5.414 3.313 9.304 1.00 0.00 O ATOM 34 OP2 DC A 2 3.251 2.033 9.831 1.00 0.00 O ATOM 35 O5' DC A 2 3.831 2.659 7.468 1.00 0.00 O ATOM 36 C5' DC A 2 4.715 3.009 6.416 1.00 0.00 C ATOM 37 C4' DC A 2 3.960 3.220 5.101 1.00 0.00 C ATOM 38 O4' DC A 2 3.409 1.993 4.639 1.00 0.00 O ATOM 39 C3' DC A 2 2.813 4.235 5.205 1.00 0.00 C ATOM 40 O3' DC A 2 3.021 5.211 4.194 1.00 0.00 O ATOM 41 C2' DC A 2 1.588 3.358 4.953 1.00 0.00 C ATOM 42 C1' DC A 2 2.162 2.278 4.034 1.00 0.00 C ATOM 43 N1 DC A 2 1.396 1.005 3.908 1.00 0.00 N ATOM 44 C2 DC A 2 1.375 0.352 2.671 1.00 0.00 C ATOM 45 O2 DC A 2 1.892 0.841 1.666 1.00 0.00 O ATOM 46 N3 DC A 2 0.786 -0.866 2.553 1.00 0.00 N ATOM 47 C4 DC A 2 0.272 -1.448 3.624 1.00 0.00 C ATOM 48 N4 DC A 2 -0.271 -2.626 3.434 1.00 0.00 N ATOM 49 C5 DC A 2 0.304 -0.852 4.919 1.00 0.00 C ATOM 50 C6 DC A 2 0.860 0.382 5.012 1.00 0.00 C ATOM 0 H5' DC A 2 5.460 2.224 6.288 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.254 3.920 6.679 1.00 0.00 H new ATOM 0 H4' DC A 2 4.702 3.612 4.405 1.00 0.00 H new ATOM 0 H3' DC A 2 2.722 4.780 6.144 1.00 0.00 H new ATOM 0 H2' DC A 2 1.188 2.939 5.876 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.779 3.912 4.477 1.00 0.00 H new ATOM 0 H1' DC A 2 2.170 2.656 3.012 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.685 -3.129 4.219 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.279 -3.039 2.502 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.096 -1.359 5.785 1.00 0.00 H new ATOM 0 H6 DC A 2 0.882 0.884 5.968 1.00 0.00 H new ATOM 62 P DG A 3 2.037 6.471 3.971 1.00 0.00 P ATOM 63 OP1 DG A 3 2.801 7.543 3.299 1.00 0.00 O ATOM 64 OP2 DG A 3 1.322 6.743 5.236 1.00 0.00 O ATOM 65 O5' DG A 3 0.986 5.864 2.917 1.00 0.00 O ATOM 66 C5' DG A 3 1.401 5.466 1.622 1.00 0.00 C ATOM 67 C4' DG A 3 0.278 4.766 0.848 1.00 0.00 C ATOM 68 O4' DG A 3 -0.126 3.589 1.542 1.00 0.00 O ATOM 69 C3' DG A 3 -0.972 5.634 0.647 1.00 0.00 C ATOM 70 O3' DG A 3 -1.458 5.338 -0.655 1.00 0.00 O ATOM 71 C2' DG A 3 -1.875 5.125 1.767 1.00 0.00 C ATOM 72 C1' DG A 3 -1.533 3.640 1.728 1.00 0.00 C ATOM 73 N9 DG A 3 -1.929 2.854 2.921 1.00 0.00 N ATOM 74 C8 DG A 3 -2.053 3.249 4.231 1.00 0.00 C ATOM 75 N7 DG A 3 -2.311 2.272 5.059 1.00 0.00 N ATOM 76 C5 DG A 3 -2.463 1.159 4.223 1.00 0.00 C ATOM 77 C6 DG A 3 -2.829 -0.206 4.498 1.00 0.00 C ATOM 78 O6 DG A 3 -3.041 -0.762 5.571 1.00 0.00 O ATOM 79 N1 DG A 3 -2.963 -0.983 3.360 1.00 0.00 N ATOM 80 C2 DG A 3 -2.780 -0.512 2.094 1.00 0.00 C ATOM 81 N2 DG A 3 -2.887 -1.358 1.098 1.00 0.00 N ATOM 82 N3 DG A 3 -2.422 0.736 1.804 1.00 0.00 N ATOM 83 C4 DG A 3 -2.282 1.527 2.909 1.00 0.00 C ATOM 0 H5' DG A 3 2.256 4.795 1.706 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.735 6.341 1.064 1.00 0.00 H new ATOM 0 H4' DG A 3 0.695 4.542 -0.134 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.855 6.717 0.697 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.643 5.581 2.729 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.930 5.315 1.571 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.105 3.172 0.927 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.947 4.276 4.548 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.213 -1.965 3.476 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.756 -1.036 0.139 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.102 -2.338 1.282 1.00 0.00 H new ATOM 95 P DA A 4 -2.776 6.005 -1.307 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.429 6.480 -2.663 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.390 6.927 -0.328 1.00 0.00 O ATOM 98 O5' DA A 4 -3.726 4.709 -1.442 1.00 0.00 O ATOM 99 C5' DA A 4 -3.396 3.651 -2.338 1.00 0.00 C ATOM 100 C4' DA A 4 -4.391 2.484 -2.253 1.00 0.00 C ATOM 101 O4' DA A 4 -4.396 2.028 -0.911 1.00 0.00 O ATOM 102 C3' DA A 4 -5.819 2.900 -2.630 1.00 0.00 C ATOM 103 O3' DA A 4 -6.440 1.795 -3.262 1.00 0.00 O ATOM 104 C2' DA A 4 -6.463 3.073 -1.262 1.00 0.00 C ATOM 105 C1' DA A 4 -5.734 1.996 -0.464 1.00 0.00 C ATOM 106 N9 DA A 4 -5.725 2.264 0.981 1.00 0.00 N ATOM 107 C8 DA A 4 -5.213 3.362 1.618 1.00 0.00 C ATOM 108 N7 DA A 4 -5.171 3.258 2.921 1.00 0.00 N ATOM 109 C5 DA A 4 -5.714 1.988 3.151 1.00 0.00 C ATOM 110 C6 DA A 4 -5.908 1.185 4.298 1.00 0.00 C ATOM 111 N6 DA A 4 -5.495 1.492 5.515 1.00 0.00 N ATOM 112 N1 DA A 4 -6.459 -0.030 4.202 1.00 0.00 N ATOM 113 C2 DA A 4 -6.795 -0.457 2.990 1.00 0.00 C ATOM 114 N3 DA A 4 -6.640 0.156 1.825 1.00 0.00 N ATOM 115 C4 DA A 4 -6.078 1.389 1.976 1.00 0.00 C ATOM 0 H5' DA A 4 -2.393 3.288 -2.114 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.376 4.035 -3.358 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.079 1.712 -2.956 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.883 3.773 -3.280 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.302 4.070 -0.853 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.540 2.909 -1.289 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.234 1.039 -0.615 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.872 4.240 1.089 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.676 0.855 6.291 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.995 2.366 5.679 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.256 -1.433 2.948 1.00 0.00 H new ATOM 127 P DA A 5 -7.575 1.964 -4.393 1.00 0.00 P ATOM 128 OP1 DA A 5 -7.974 3.385 -4.490 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.591 0.903 -4.217 1.00 0.00 O ATOM 130 O5' DA A 5 -6.622 1.583 -5.634 1.00 0.00 O ATOM 131 C5' DA A 5 -6.283 0.228 -5.877 1.00 0.00 C ATOM 132 C4' DA A 5 -4.899 0.110 -6.522 1.00 0.00 C ATOM 133 O4' DA A 5 -3.935 0.497 -5.547 1.00 0.00 O ATOM 134 C3' DA A 5 -4.574 -1.345 -6.895 1.00 0.00 C ATOM 135 O3' DA A 5 -3.758 -1.340 -8.057 1.00 0.00 O ATOM 136 C2' DA A 5 -3.847 -1.827 -5.636 1.00 0.00 C ATOM 137 C1' DA A 5 -3.046 -0.575 -5.300 1.00 0.00 C ATOM 138 N9 DA A 5 -2.562 -0.458 -3.904 1.00 0.00 N ATOM 139 C8 DA A 5 -3.020 -1.067 -2.759 1.00 0.00 C ATOM 140 N7 DA A 5 -2.470 -0.628 -1.659 1.00 0.00 N ATOM 141 C5 DA A 5 -1.556 0.326 -2.121 1.00 0.00 C ATOM 142 C6 DA A 5 -0.636 1.201 -1.501 1.00 0.00 C ATOM 143 N6 DA A 5 -0.485 1.325 -0.198 1.00 0.00 N ATOM 144 N1 DA A 5 0.153 1.998 -2.229 1.00 0.00 N ATOM 145 C2 DA A 5 0.022 1.963 -3.548 1.00 0.00 C ATOM 146 N3 DA A 5 -0.811 1.220 -4.269 1.00 0.00 N ATOM 147 C4 DA A 5 -1.578 0.408 -3.486 1.00 0.00 C ATOM 0 H5' DA A 5 -7.030 -0.225 -6.528 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.298 -0.327 -4.939 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.883 0.731 -7.418 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.420 -1.986 -7.144 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.535 -2.108 -4.839 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.210 -2.691 -5.827 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.137 -0.592 -5.901 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.771 -1.843 -2.769 1.00 0.00 H new ATOM 0 H61 DA A 5 0.202 1.980 0.176 1.00 0.00 H new ATOM 0 H62 DA A 5 -1.055 0.766 0.437 1.00 0.00 H new ATOM 0 H2 DA A 5 0.673 2.620 -4.106 1.00 0.00 H new ATOM 159 P DG A 6 -3.175 -2.694 -8.717 1.00 0.00 P ATOM 160 OP1 DG A 6 -2.912 -2.441 -10.147 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.033 -3.824 -8.300 1.00 0.00 O ATOM 162 O5' DG A 6 -1.764 -2.809 -7.951 1.00 0.00 O ATOM 163 C5' DG A 6 -0.755 -1.830 -8.141 1.00 0.00 C ATOM 164 C4' DG A 6 0.403 -2.018 -7.157 1.00 0.00 C ATOM 165 O4' DG A 6 -0.066 -1.886 -5.819 1.00 0.00 O ATOM 166 C3' DG A 6 1.077 -3.392 -7.288 1.00 0.00 C ATOM 167 O3' DG A 6 2.480 -3.213 -7.284 1.00 0.00 O ATOM 168 C2' DG A 6 0.624 -4.098 -6.016 1.00 0.00 C ATOM 169 C1' DG A 6 0.548 -2.908 -5.066 1.00 0.00 C ATOM 170 N9 DG A 6 -0.153 -3.174 -3.790 1.00 0.00 N ATOM 171 C8 DG A 6 -1.132 -4.092 -3.479 1.00 0.00 C ATOM 172 N7 DG A 6 -1.377 -4.199 -2.202 1.00 0.00 N ATOM 173 C5 DG A 6 -0.520 -3.270 -1.611 1.00 0.00 C ATOM 174 C6 DG A 6 -0.301 -2.915 -0.232 1.00 0.00 C ATOM 175 O6 DG A 6 -0.816 -3.371 0.791 1.00 0.00 O ATOM 176 N1 DG A 6 0.638 -1.912 -0.077 1.00 0.00 N ATOM 177 C2 DG A 6 1.331 -1.345 -1.100 1.00 0.00 C ATOM 178 N2 DG A 6 2.162 -0.377 -0.797 1.00 0.00 N ATOM 179 N3 DG A 6 1.180 -1.673 -2.383 1.00 0.00 N ATOM 180 C4 DG A 6 0.225 -2.631 -2.580 1.00 0.00 C ATOM 0 H5' DG A 6 -1.183 -0.836 -8.015 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.379 -1.888 -9.162 1.00 0.00 H new ATOM 0 H4' DG A 6 1.136 -1.248 -7.397 1.00 0.00 H new ATOM 0 H3' DG A 6 0.825 -3.941 -8.196 1.00 0.00 H new ATOM 0 H2' DG A 6 -0.337 -4.597 -6.136 1.00 0.00 H new ATOM 0 H2'' DG A 6 1.336 -4.853 -5.682 1.00 0.00 H new ATOM 0 H1' DG A 6 1.546 -2.634 -4.723 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.651 -4.673 -4.227 1.00 0.00 H new ATOM 0 H1 DG A 6 0.823 -1.575 0.868 1.00 0.00 H new ATOM 0 H21 DG A 6 2.704 0.079 -1.531 1.00 0.00 H new ATOM 0 H22 DG A 6 2.267 -0.080 0.173 1.00 0.00 H new ATOM 192 P DC A 7 3.485 -4.313 -7.895 1.00 0.00 P ATOM 193 OP1 DC A 7 3.652 -4.055 -9.339 1.00 0.00 O ATOM 194 OP2 DC A 7 3.083 -5.647 -7.403 1.00 0.00 O ATOM 195 O5' DC A 7 4.833 -3.899 -7.131 1.00 0.00 O ATOM 196 C5' DC A 7 5.490 -2.670 -7.392 1.00 0.00 C ATOM 197 C4' DC A 7 6.211 -2.207 -6.120 1.00 0.00 C ATOM 198 O4' DC A 7 5.236 -1.877 -5.146 1.00 0.00 O ATOM 199 C3' DC A 7 7.113 -3.282 -5.507 1.00 0.00 C ATOM 200 O3' DC A 7 8.462 -3.158 -5.926 1.00 0.00 O ATOM 201 C2' DC A 7 6.983 -3.057 -4.014 1.00 0.00 C ATOM 202 C1' DC A 7 5.713 -2.210 -3.858 1.00 0.00 C ATOM 203 N1 DC A 7 4.657 -2.951 -3.110 1.00 0.00 N ATOM 204 C2 DC A 7 4.545 -2.726 -1.733 1.00 0.00 C ATOM 205 O2 DC A 7 5.197 -1.846 -1.169 1.00 0.00 O ATOM 206 N3 DC A 7 3.715 -3.488 -0.981 1.00 0.00 N ATOM 207 C4 DC A 7 2.981 -4.412 -1.574 1.00 0.00 C ATOM 208 N4 DC A 7 2.175 -5.093 -0.796 1.00 0.00 N ATOM 209 C5 DC A 7 3.030 -4.668 -2.976 1.00 0.00 C ATOM 210 C6 DC A 7 3.882 -3.916 -3.718 1.00 0.00 C ATOM 0 H5' DC A 7 4.768 -1.918 -7.710 1.00 0.00 H new ATOM 0 H5'' DC A 7 6.204 -2.791 -8.206 1.00 0.00 H new ATOM 0 H4' DC A 7 6.836 -1.360 -6.404 1.00 0.00 H new ATOM 0 H3' DC A 7 6.817 -4.285 -5.816 1.00 0.00 H new ATOM 0 H2' DC A 7 6.898 -4.002 -3.477 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.855 -2.540 -3.614 1.00 0.00 H new ATOM 0 HO3' DC A 7 9.000 -3.863 -5.509 1.00 0.00 H new ATOM 0 H1' DC A 7 5.954 -1.310 -3.292 1.00 0.00 H new ATOM 0 H41 DC A 7 1.580 -5.822 -1.191 1.00 0.00 H new ATOM 0 H42 DC A 7 2.143 -4.894 0.204 1.00 0.00 H new ATOM 0 H5 DC A 7 2.414 -5.430 -3.429 1.00 0.00 H new ATOM 0 H6 DC A 7 3.953 -4.073 -4.784 1.00 0.00 H new TER 223 DC A 7