USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 180:sc= 0 USER MOD Single : A 8 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.004 6.479 -10.180 1.00 0.00 O ATOM 2 C5' DG A 1 4.030 6.940 -8.844 1.00 0.00 C ATOM 3 C4' DG A 1 2.603 7.093 -8.296 1.00 0.00 C ATOM 4 O4' DG A 1 2.018 5.811 -8.106 1.00 0.00 O ATOM 5 C3' DG A 1 2.599 7.780 -6.927 1.00 0.00 C ATOM 6 O3' DG A 1 1.378 8.486 -6.782 1.00 0.00 O ATOM 7 C2' DG A 1 2.747 6.590 -5.982 1.00 0.00 C ATOM 8 C1' DG A 1 1.965 5.501 -6.722 1.00 0.00 C ATOM 9 N9 DG A 1 2.508 4.138 -6.506 1.00 0.00 N ATOM 10 C8 DG A 1 3.809 3.706 -6.587 1.00 0.00 C ATOM 11 N7 DG A 1 3.967 2.426 -6.406 1.00 0.00 N ATOM 12 C5 DG A 1 2.674 1.963 -6.173 1.00 0.00 C ATOM 13 C6 DG A 1 2.201 0.636 -5.905 1.00 0.00 C ATOM 14 O6 DG A 1 2.851 -0.404 -5.830 1.00 0.00 O ATOM 15 N1 DG A 1 0.823 0.591 -5.710 1.00 0.00 N ATOM 16 C2 DG A 1 -0.004 1.693 -5.758 1.00 0.00 C ATOM 17 N2 DG A 1 -1.296 1.484 -5.519 1.00 0.00 N ATOM 18 N3 DG A 1 0.426 2.937 -6.022 1.00 0.00 N ATOM 19 C4 DG A 1 1.775 3.008 -6.220 1.00 0.00 C ATOM 0 H5' DG A 1 4.549 7.897 -8.794 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.591 6.241 -8.223 1.00 0.00 H new ATOM 0 H4' DG A 1 2.047 7.689 -9.020 1.00 0.00 H new ATOM 0 H3' DG A 1 3.376 8.524 -6.751 1.00 0.00 H new ATOM 0 H2' DG A 1 3.791 6.314 -5.833 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.328 6.796 -4.997 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.921 6.389 -10.513 1.00 0.00 H new ATOM 0 H1' DG A 1 0.946 5.489 -6.336 1.00 0.00 H new ATOM 0 H8 DG A 1 4.634 4.374 -6.785 1.00 0.00 H new ATOM 0 H1 DG A 1 0.398 -0.316 -5.519 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.952 2.265 -5.542 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.631 0.543 -5.313 1.00 0.00 H new ATOM 32 P DC A 2 1.026 9.370 -5.474 1.00 0.00 P ATOM 33 OP1 DC A 2 0.151 10.483 -5.902 1.00 0.00 O ATOM 34 OP2 DC A 2 2.285 9.664 -4.753 1.00 0.00 O ATOM 35 O5' DC A 2 0.159 8.333 -4.592 1.00 0.00 O ATOM 36 C5' DC A 2 -1.144 7.947 -4.997 1.00 0.00 C ATOM 37 C4' DC A 2 -1.773 6.925 -4.043 1.00 0.00 C ATOM 38 O4' DC A 2 -1.054 5.702 -4.087 1.00 0.00 O ATOM 39 C3' DC A 2 -1.824 7.393 -2.581 1.00 0.00 C ATOM 40 O3' DC A 2 -3.149 7.196 -2.102 1.00 0.00 O ATOM 41 C2' DC A 2 -0.799 6.475 -1.914 1.00 0.00 C ATOM 42 C1' DC A 2 -0.955 5.212 -2.762 1.00 0.00 C ATOM 43 N1 DC A 2 0.162 4.231 -2.670 1.00 0.00 N ATOM 44 C2 DC A 2 -0.135 2.872 -2.480 1.00 0.00 C ATOM 45 O2 DC A 2 -1.284 2.479 -2.280 1.00 0.00 O ATOM 46 N3 DC A 2 0.877 1.958 -2.549 1.00 0.00 N ATOM 47 C4 DC A 2 2.132 2.347 -2.792 1.00 0.00 C ATOM 48 N4 DC A 2 3.073 1.411 -2.886 1.00 0.00 N ATOM 49 C5 DC A 2 2.473 3.728 -2.972 1.00 0.00 C ATOM 50 C6 DC A 2 1.462 4.628 -2.901 1.00 0.00 C ATOM 0 H5' DC A 2 -1.099 7.524 -6.001 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.781 8.830 -5.051 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.799 6.798 -4.390 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.595 8.443 -2.401 1.00 0.00 H new ATOM 0 H2' DC A 2 0.211 6.881 -1.959 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.025 6.298 -0.862 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.817 4.646 -2.410 1.00 0.00 H new ATOM 0 H41 DC A 2 4.040 1.677 -3.071 1.00 0.00 H new ATOM 0 H42 DC A 2 2.827 0.428 -2.773 1.00 0.00 H new ATOM 0 H5 DC A 2 3.491 4.038 -3.156 1.00 0.00 H new ATOM 0 H6 DC A 2 1.679 5.678 -3.028 1.00 0.00 H new ATOM 62 P DG A 3 -3.684 7.816 -0.708 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.164 7.768 -0.728 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.999 9.106 -0.472 1.00 0.00 O ATOM 65 O5' DG A 3 -3.151 6.759 0.385 1.00 0.00 O ATOM 66 C5' DG A 3 -3.742 5.480 0.543 1.00 0.00 C ATOM 67 C4' DG A 3 -2.912 4.603 1.490 1.00 0.00 C ATOM 68 O4' DG A 3 -1.691 4.235 0.853 1.00 0.00 O ATOM 69 C3' DG A 3 -2.554 5.318 2.807 1.00 0.00 C ATOM 70 O3' DG A 3 -2.667 4.458 3.927 1.00 0.00 O ATOM 71 C2' DG A 3 -1.082 5.639 2.598 1.00 0.00 C ATOM 72 C1' DG A 3 -0.655 4.413 1.796 1.00 0.00 C ATOM 73 N9 DG A 3 0.680 4.532 1.163 1.00 0.00 N ATOM 74 C8 DG A 3 1.430 5.658 0.915 1.00 0.00 C ATOM 75 N7 DG A 3 2.636 5.420 0.485 1.00 0.00 N ATOM 76 C5 DG A 3 2.706 4.029 0.447 1.00 0.00 C ATOM 77 C6 DG A 3 3.794 3.167 0.086 1.00 0.00 C ATOM 78 O6 DG A 3 4.924 3.472 -0.289 1.00 0.00 O ATOM 79 N1 DG A 3 3.465 1.819 0.190 1.00 0.00 N ATOM 80 C2 DG A 3 2.230 1.353 0.587 1.00 0.00 C ATOM 81 N2 DG A 3 2.081 0.034 0.617 1.00 0.00 N ATOM 82 N3 DG A 3 1.211 2.150 0.945 1.00 0.00 N ATOM 83 C4 DG A 3 1.508 3.479 0.850 1.00 0.00 C ATOM 0 H5' DG A 3 -3.827 4.993 -0.428 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.753 5.589 0.935 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.525 3.733 1.724 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.204 6.170 3.007 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.932 6.569 2.049 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.538 5.732 3.538 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.526 3.548 2.446 1.00 0.00 H new ATOM 0 H8 DG A 3 1.050 6.658 1.065 1.00 0.00 H new ATOM 0 H1 DG A 3 4.183 1.133 -0.042 1.00 0.00 H new ATOM 0 H21 DG A 3 1.190 -0.372 0.902 1.00 0.00 H new ATOM 0 H22 DG A 3 2.858 -0.573 0.355 1.00 0.00 H new ATOM 95 P DA A 4 -4.062 4.226 4.701 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.181 4.278 3.732 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.075 5.106 5.891 1.00 0.00 O ATOM 98 O5' DA A 4 -3.870 2.705 5.193 1.00 0.00 O ATOM 99 C5' DA A 4 -4.079 1.601 4.326 1.00 0.00 C ATOM 100 C4' DA A 4 -3.023 0.512 4.547 1.00 0.00 C ATOM 101 O4' DA A 4 -1.788 0.965 4.013 1.00 0.00 O ATOM 102 C3' DA A 4 -2.800 0.153 6.025 1.00 0.00 C ATOM 103 O3' DA A 4 -2.835 -1.260 6.157 1.00 0.00 O ATOM 104 C2' DA A 4 -1.431 0.778 6.307 1.00 0.00 C ATOM 105 C1' DA A 4 -0.757 0.698 4.940 1.00 0.00 C ATOM 106 N9 DA A 4 0.320 1.700 4.760 1.00 0.00 N ATOM 107 C8 DA A 4 0.262 3.062 4.944 1.00 0.00 C ATOM 108 N7 DA A 4 1.357 3.699 4.629 1.00 0.00 N ATOM 109 C5 DA A 4 2.214 2.682 4.214 1.00 0.00 C ATOM 110 C6 DA A 4 3.544 2.669 3.729 1.00 0.00 C ATOM 111 N6 DA A 4 4.267 3.775 3.540 1.00 0.00 N ATOM 112 N1 DA A 4 4.121 1.493 3.424 1.00 0.00 N ATOM 113 C2 DA A 4 3.408 0.378 3.577 1.00 0.00 C ATOM 114 N3 DA A 4 2.152 0.252 3.999 1.00 0.00 N ATOM 115 C4 DA A 4 1.596 1.457 4.307 1.00 0.00 C ATOM 0 H5' DA A 4 -4.046 1.938 3.290 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.073 1.186 4.495 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.391 -0.385 4.050 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.547 0.518 6.730 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.517 1.806 6.660 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.879 0.225 7.067 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.284 -0.276 4.815 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.618 3.564 5.319 1.00 0.00 H new ATOM 0 H61 DA A 4 5.222 3.706 3.188 1.00 0.00 H new ATOM 0 H62 DA A 4 3.865 4.689 3.748 1.00 0.00 H new ATOM 0 H2 DA A 4 3.915 -0.542 3.326 1.00 0.00 H new ATOM 127 P DA A 5 -2.601 -2.028 7.562 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.376 -3.287 7.541 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.788 -1.070 8.676 1.00 0.00 O ATOM 130 O5' DA A 5 -1.032 -2.384 7.462 1.00 0.00 O ATOM 131 C5' DA A 5 -0.550 -3.267 6.464 1.00 0.00 C ATOM 132 C4' DA A 5 0.978 -3.343 6.483 1.00 0.00 C ATOM 133 O4' DA A 5 1.538 -2.079 6.162 1.00 0.00 O ATOM 134 C3' DA A 5 1.560 -3.785 7.837 1.00 0.00 C ATOM 135 O3' DA A 5 2.522 -4.820 7.681 1.00 0.00 O ATOM 136 C2' DA A 5 2.264 -2.520 8.312 1.00 0.00 C ATOM 137 C1' DA A 5 2.680 -1.918 6.976 1.00 0.00 C ATOM 138 N9 DA A 5 3.077 -0.497 7.081 1.00 0.00 N ATOM 139 C8 DA A 5 2.348 0.572 7.539 1.00 0.00 C ATOM 140 N7 DA A 5 2.983 1.713 7.501 1.00 0.00 N ATOM 141 C5 DA A 5 4.227 1.375 6.971 1.00 0.00 C ATOM 142 C6 DA A 5 5.383 2.125 6.646 1.00 0.00 C ATOM 143 N6 DA A 5 5.472 3.446 6.808 1.00 0.00 N ATOM 144 N1 DA A 5 6.459 1.490 6.143 1.00 0.00 N ATOM 145 C2 DA A 5 6.388 0.172 5.958 1.00 0.00 C ATOM 146 N3 DA A 5 5.371 -0.649 6.214 1.00 0.00 N ATOM 147 C4 DA A 5 4.299 0.025 6.725 1.00 0.00 C ATOM 0 H5' DA A 5 -0.888 -2.931 5.484 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.968 -4.261 6.622 1.00 0.00 H new ATOM 0 H4' DA A 5 1.239 -4.098 5.741 1.00 0.00 H new ATOM 0 H3' DA A 5 0.800 -4.174 8.515 1.00 0.00 H new ATOM 0 H2' DA A 5 1.601 -1.863 8.875 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.118 -2.737 8.954 1.00 0.00 H new ATOM 0 H1' DA A 5 3.565 -2.409 6.572 1.00 0.00 H new ATOM 0 H8 DA A 5 1.335 0.478 7.900 1.00 0.00 H new ATOM 0 H61 DA A 5 6.332 3.934 6.556 1.00 0.00 H new ATOM 0 H62 DA A 5 4.680 3.968 7.184 1.00 0.00 H new ATOM 0 H2 DA A 5 7.272 -0.292 5.546 1.00 0.00 H new ATOM 159 P DA A 6 2.102 -6.383 7.601 1.00 0.00 P ATOM 160 OP1 DA A 6 0.639 -6.485 7.410 1.00 0.00 O ATOM 161 OP2 DA A 6 2.726 -7.056 8.761 1.00 0.00 O ATOM 162 O5' DA A 6 2.848 -6.934 6.269 1.00 0.00 O ATOM 163 C5' DA A 6 2.552 -6.516 4.942 1.00 0.00 C ATOM 164 C4' DA A 6 1.166 -6.973 4.436 1.00 0.00 C ATOM 165 O4' DA A 6 0.290 -5.849 4.377 1.00 0.00 O ATOM 166 C3' DA A 6 1.227 -7.561 3.019 1.00 0.00 C ATOM 167 O3' DA A 6 0.237 -8.573 2.889 1.00 0.00 O ATOM 168 C2' DA A 6 0.953 -6.323 2.173 1.00 0.00 C ATOM 169 C1' DA A 6 -0.075 -5.590 3.031 1.00 0.00 C ATOM 170 N9 DA A 6 -0.099 -4.135 2.738 1.00 0.00 N ATOM 171 C8 DA A 6 0.933 -3.231 2.821 1.00 0.00 C ATOM 172 N7 DA A 6 0.644 -2.041 2.376 1.00 0.00 N ATOM 173 C5 DA A 6 -0.688 -2.146 1.985 1.00 0.00 C ATOM 174 C6 DA A 6 -1.610 -1.236 1.410 1.00 0.00 C ATOM 175 N6 DA A 6 -1.320 0.033 1.107 1.00 0.00 N ATOM 176 N1 DA A 6 -2.857 -1.660 1.135 1.00 0.00 N ATOM 177 C2 DA A 6 -3.177 -2.923 1.418 1.00 0.00 C ATOM 178 N3 DA A 6 -2.413 -3.873 1.954 1.00 0.00 N ATOM 179 C4 DA A 6 -1.156 -3.418 2.218 1.00 0.00 C ATOM 0 H5' DA A 6 3.319 -6.902 4.270 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.605 -5.428 4.894 1.00 0.00 H new ATOM 0 H4' DA A 6 0.814 -7.737 5.130 1.00 0.00 H new ATOM 0 H3' DA A 6 2.158 -8.053 2.738 1.00 0.00 H new ATOM 0 H2' DA A 6 1.852 -5.728 2.013 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.559 -6.577 1.189 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.086 -5.941 2.822 1.00 0.00 H new ATOM 0 H8 DA A 6 1.903 -3.486 3.222 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.033 0.634 0.694 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.386 0.400 1.289 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.190 -3.214 1.181 1.00 0.00 H new ATOM 191 P DG A 7 0.092 -9.500 1.570 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.642 -10.729 1.946 1.00 0.00 O ATOM 193 OP2 DG A 7 1.417 -9.613 0.918 1.00 0.00 O ATOM 194 O5' DG A 7 -0.859 -8.619 0.613 1.00 0.00 O ATOM 195 C5' DG A 7 -2.197 -8.327 0.972 1.00 0.00 C ATOM 196 C4' DG A 7 -2.851 -7.391 -0.050 1.00 0.00 C ATOM 197 O4' DG A 7 -2.160 -6.148 -0.059 1.00 0.00 O ATOM 198 C3' DG A 7 -2.838 -7.957 -1.478 1.00 0.00 C ATOM 199 O3' DG A 7 -4.131 -7.808 -2.049 1.00 0.00 O ATOM 200 C2' DG A 7 -1.765 -7.097 -2.145 1.00 0.00 C ATOM 201 C1' DG A 7 -1.901 -5.773 -1.395 1.00 0.00 C ATOM 202 N9 DG A 7 -0.683 -4.928 -1.458 1.00 0.00 N ATOM 203 C8 DG A 7 0.629 -5.311 -1.311 1.00 0.00 C ATOM 204 N7 DG A 7 1.495 -4.347 -1.451 1.00 0.00 N ATOM 205 C5 DG A 7 0.705 -3.227 -1.706 1.00 0.00 C ATOM 206 C6 DG A 7 1.089 -1.873 -1.975 1.00 0.00 C ATOM 207 O6 DG A 7 2.223 -1.405 -2.059 1.00 0.00 O ATOM 208 N1 DG A 7 -0.003 -1.034 -2.172 1.00 0.00 N ATOM 209 C2 DG A 7 -1.315 -1.461 -2.158 1.00 0.00 C ATOM 210 N2 DG A 7 -2.244 -0.529 -2.361 1.00 0.00 N ATOM 211 N3 DG A 7 -1.684 -2.736 -1.947 1.00 0.00 N ATOM 212 C4 DG A 7 -0.631 -3.573 -1.712 1.00 0.00 C ATOM 0 H5' DG A 7 -2.219 -7.865 1.959 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.769 -9.253 1.040 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.891 -7.272 0.254 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.616 -9.020 -1.572 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.770 -7.528 -2.033 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.943 -6.980 -3.214 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.687 -5.164 -1.842 1.00 0.00 H new ATOM 0 H8 DG A 7 0.919 -6.329 -1.097 1.00 0.00 H new ATOM 0 H1 DG A 7 0.177 -0.044 -2.337 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.231 -0.785 -2.362 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.968 0.441 -2.516 1.00 0.00 H new ATOM 224 P DC A 8 -4.511 -8.303 -3.544 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.902 -8.809 -3.532 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.425 -9.159 -4.071 1.00 0.00 O ATOM 227 O5' DC A 8 -4.488 -6.916 -4.362 1.00 0.00 O ATOM 228 C5' DC A 8 -5.463 -5.915 -4.125 1.00 0.00 C ATOM 229 C4' DC A 8 -5.217 -4.681 -4.997 1.00 0.00 C ATOM 230 O4' DC A 8 -3.981 -4.090 -4.624 1.00 0.00 O ATOM 231 C3' DC A 8 -5.149 -5.007 -6.500 1.00 0.00 C ATOM 232 O3' DC A 8 -5.902 -4.075 -7.256 1.00 0.00 O ATOM 233 C2' DC A 8 -3.662 -4.854 -6.807 1.00 0.00 C ATOM 234 C1' DC A 8 -3.275 -3.767 -5.802 1.00 0.00 C ATOM 235 N1 DC A 8 -1.812 -3.687 -5.532 1.00 0.00 N ATOM 236 C2 DC A 8 -1.149 -2.469 -5.733 1.00 0.00 C ATOM 237 O2 DC A 8 -1.744 -1.468 -6.129 1.00 0.00 O ATOM 238 N3 DC A 8 0.190 -2.403 -5.492 1.00 0.00 N ATOM 239 C4 DC A 8 0.867 -3.472 -5.063 1.00 0.00 C ATOM 240 N4 DC A 8 2.169 -3.332 -4.829 1.00 0.00 N ATOM 241 C5 DC A 8 0.217 -4.732 -4.846 1.00 0.00 C ATOM 242 C6 DC A 8 -1.116 -4.789 -5.089 1.00 0.00 C ATOM 0 H5' DC A 8 -5.445 -5.629 -3.073 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.456 -6.316 -4.330 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.060 -4.009 -4.836 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.553 -5.989 -6.745 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.109 -5.780 -6.648 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.482 -4.548 -7.837 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.842 -4.301 -8.208 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.529 -2.785 -6.201 1.00 0.00 H new ATOM 0 H41 DC A 8 2.717 -4.127 -4.501 1.00 0.00 H new ATOM 0 H42 DC A 8 2.620 -2.429 -4.978 1.00 0.00 H new ATOM 0 H5 DC A 8 0.765 -5.597 -4.504 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.643 -5.719 -4.932 1.00 0.00 H new TER 255 DC A 8