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 -33:sc= 0.0391 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.327 -0.447 10.555 1.00 0.00 O ATOM 2 C5' DG A 1 4.095 0.872 10.103 1.00 0.00 C ATOM 3 C4' DG A 1 5.026 1.160 8.920 1.00 0.00 C ATOM 4 O4' DG A 1 4.737 0.214 7.892 1.00 0.00 O ATOM 5 C3' DG A 1 4.769 2.541 8.316 1.00 0.00 C ATOM 6 O3' DG A 1 5.972 2.968 7.703 1.00 0.00 O ATOM 7 C2' DG A 1 3.638 2.253 7.330 1.00 0.00 C ATOM 8 C1' DG A 1 3.977 0.838 6.858 1.00 0.00 C ATOM 9 N9 DG A 1 2.799 0.001 6.496 1.00 0.00 N ATOM 10 C8 DG A 1 1.573 -0.138 7.116 1.00 0.00 C ATOM 11 N7 DG A 1 0.808 -1.053 6.591 1.00 0.00 N ATOM 12 C5 DG A 1 1.547 -1.529 5.504 1.00 0.00 C ATOM 13 C6 DG A 1 1.246 -2.522 4.507 1.00 0.00 C ATOM 14 O6 DG A 1 0.254 -3.239 4.383 1.00 0.00 O ATOM 15 N1 DG A 1 2.245 -2.661 3.561 1.00 0.00 N ATOM 16 C2 DG A 1 3.392 -1.929 3.551 1.00 0.00 C ATOM 17 N2 DG A 1 4.240 -2.158 2.580 1.00 0.00 N ATOM 18 N3 DG A 1 3.716 -1.019 4.468 1.00 0.00 N ATOM 19 C4 DG A 1 2.751 -0.859 5.422 1.00 0.00 C ATOM 0 H5' DG A 1 4.276 1.584 10.908 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.054 0.990 9.802 1.00 0.00 H new ATOM 0 H4' DG A 1 6.053 1.105 9.281 1.00 0.00 H new ATOM 0 H3' DG A 1 4.489 3.338 9.005 1.00 0.00 H new ATOM 0 H2' DG A 1 2.659 2.300 7.807 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.625 2.966 6.505 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.564 -1.017 9.794 1.00 0.00 H new ATOM 0 H1' DG A 1 4.541 0.925 5.929 1.00 0.00 H new ATOM 0 H8 DG A 1 1.274 0.461 7.964 1.00 0.00 H new ATOM 0 H1 DG A 1 2.114 -3.355 2.825 1.00 0.00 H new ATOM 0 H21 DG A 1 5.113 -1.633 2.531 1.00 0.00 H new ATOM 0 H22 DG A 1 4.027 -2.861 1.872 1.00 0.00 H new ATOM 32 P DC A 2 6.163 4.465 7.135 1.00 0.00 P ATOM 33 OP1 DC A 2 7.611 4.752 7.078 1.00 0.00 O ATOM 34 OP2 DC A 2 5.252 5.356 7.888 1.00 0.00 O ATOM 35 O5' DC A 2 5.610 4.310 5.635 1.00 0.00 O ATOM 36 C5' DC A 2 6.329 3.567 4.662 1.00 0.00 C ATOM 37 C4' DC A 2 5.474 3.370 3.410 1.00 0.00 C ATOM 38 O4' DC A 2 4.370 2.500 3.657 1.00 0.00 O ATOM 39 C3' DC A 2 4.921 4.665 2.796 1.00 0.00 C ATOM 40 O3' DC A 2 5.458 4.797 1.485 1.00 0.00 O ATOM 41 C2' DC A 2 3.432 4.352 2.769 1.00 0.00 C ATOM 42 C1' DC A 2 3.364 2.824 2.715 1.00 0.00 C ATOM 43 N1 DC A 2 2.096 2.155 3.126 1.00 0.00 N ATOM 44 C2 DC A 2 1.689 1.003 2.443 1.00 0.00 C ATOM 45 O2 DC A 2 2.316 0.560 1.479 1.00 0.00 O ATOM 46 N3 DC A 2 0.577 0.332 2.844 1.00 0.00 N ATOM 47 C4 DC A 2 -0.102 0.762 3.895 1.00 0.00 C ATOM 48 N4 DC A 2 -1.146 0.055 4.247 1.00 0.00 N ATOM 49 C5 DC A 2 0.264 1.926 4.629 1.00 0.00 C ATOM 50 C6 DC A 2 1.334 2.623 4.171 1.00 0.00 C ATOM 0 H5' DC A 2 6.615 2.598 5.072 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.251 4.089 4.404 1.00 0.00 H new ATOM 0 H4' DC A 2 6.169 2.932 2.693 1.00 0.00 H new ATOM 0 H3' DC A 2 5.155 5.592 3.319 1.00 0.00 H new ATOM 0 H2' DC A 2 2.928 4.741 3.654 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.947 4.802 1.903 1.00 0.00 H new ATOM 0 H1' DC A 2 3.465 2.485 1.684 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.707 0.339 5.050 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.398 -0.780 3.718 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.283 2.238 5.506 1.00 0.00 H new ATOM 0 H6 DC A 2 1.592 3.563 4.636 1.00 0.00 H new ATOM 62 P DG A 3 5.006 5.958 0.453 1.00 0.00 P ATOM 63 OP1 DG A 3 6.091 6.141 -0.534 1.00 0.00 O ATOM 64 OP2 DG A 3 4.500 7.111 1.228 1.00 0.00 O ATOM 65 O5' DG A 3 3.759 5.268 -0.298 1.00 0.00 O ATOM 66 C5' DG A 3 3.932 4.088 -1.064 1.00 0.00 C ATOM 67 C4' DG A 3 2.610 3.552 -1.633 1.00 0.00 C ATOM 68 O4' DG A 3 1.701 3.291 -0.571 1.00 0.00 O ATOM 69 C3' DG A 3 1.920 4.503 -2.616 1.00 0.00 C ATOM 70 O3' DG A 3 1.362 3.698 -3.644 1.00 0.00 O ATOM 71 C2' DG A 3 0.877 5.168 -1.724 1.00 0.00 C ATOM 72 C1' DG A 3 0.499 4.012 -0.804 1.00 0.00 C ATOM 73 N9 DG A 3 -0.073 4.392 0.508 1.00 0.00 N ATOM 74 C8 DG A 3 0.212 5.455 1.324 1.00 0.00 C ATOM 75 N7 DG A 3 -0.256 5.349 2.542 1.00 0.00 N ATOM 76 C5 DG A 3 -1.080 4.216 2.462 1.00 0.00 C ATOM 77 C6 DG A 3 -2.015 3.635 3.391 1.00 0.00 C ATOM 78 O6 DG A 3 -2.298 3.975 4.537 1.00 0.00 O ATOM 79 N1 DG A 3 -2.683 2.528 2.890 1.00 0.00 N ATOM 80 C2 DG A 3 -2.473 2.010 1.645 1.00 0.00 C ATOM 81 N2 DG A 3 -3.095 0.900 1.315 1.00 0.00 N ATOM 82 N3 DG A 3 -1.626 2.526 0.761 1.00 0.00 N ATOM 83 C4 DG A 3 -0.970 3.634 1.217 1.00 0.00 C ATOM 0 H5' DG A 3 4.393 3.320 -0.442 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.621 4.290 -1.884 1.00 0.00 H new ATOM 0 H4' DG A 3 2.873 2.647 -2.180 1.00 0.00 H new ATOM 0 H3' DG A 3 2.541 5.248 -3.114 1.00 0.00 H new ATOM 0 H2' DG A 3 1.285 6.016 -1.174 1.00 0.00 H new ATOM 0 H2'' DG A 3 0.024 5.538 -2.293 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.289 3.447 -1.302 1.00 0.00 H new ATOM 0 H8 DG A 3 0.778 6.312 0.989 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.373 2.073 3.488 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.955 0.492 0.390 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.718 0.446 1.983 1.00 0.00 H new ATOM 95 P DA A 4 0.457 4.289 -4.842 1.00 0.00 P ATOM 96 OP1 DA A 4 0.736 3.505 -6.063 1.00 0.00 O ATOM 97 OP2 DA A 4 0.591 5.762 -4.858 1.00 0.00 O ATOM 98 O5' DA A 4 -1.022 3.919 -4.319 1.00 0.00 O ATOM 99 C5' DA A 4 -1.459 2.567 -4.260 1.00 0.00 C ATOM 100 C4' DA A 4 -2.926 2.449 -3.831 1.00 0.00 C ATOM 101 O4' DA A 4 -3.077 2.821 -2.472 1.00 0.00 O ATOM 102 C3' DA A 4 -3.845 3.323 -4.692 1.00 0.00 C ATOM 103 O3' DA A 4 -5.039 2.580 -4.884 1.00 0.00 O ATOM 104 C2' DA A 4 -4.138 4.478 -3.741 1.00 0.00 C ATOM 105 C1' DA A 4 -4.149 3.737 -2.402 1.00 0.00 C ATOM 106 N9 DA A 4 -3.946 4.610 -1.231 1.00 0.00 N ATOM 107 C8 DA A 4 -2.929 5.497 -0.994 1.00 0.00 C ATOM 108 N7 DA A 4 -2.958 6.052 0.187 1.00 0.00 N ATOM 109 C5 DA A 4 -4.098 5.490 0.770 1.00 0.00 C ATOM 110 C6 DA A 4 -4.724 5.601 2.032 1.00 0.00 C ATOM 111 N6 DA A 4 -4.253 6.308 3.044 1.00 0.00 N ATOM 112 N1 DA A 4 -5.865 4.955 2.291 1.00 0.00 N ATOM 113 C2 DA A 4 -6.370 4.181 1.337 1.00 0.00 C ATOM 114 N3 DA A 4 -5.867 3.931 0.135 1.00 0.00 N ATOM 115 C4 DA A 4 -4.717 4.628 -0.093 1.00 0.00 C ATOM 0 H5' DA A 4 -0.832 2.015 -3.560 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.330 2.103 -5.238 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.214 1.406 -3.966 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.446 3.632 -5.658 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.372 5.253 -3.780 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.091 4.961 -3.956 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.126 3.275 -2.261 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.165 5.719 -1.725 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.764 6.339 3.926 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.378 6.823 2.943 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.306 3.695 1.568 1.00 0.00 H new ATOM 127 P DA A 5 -5.950 2.705 -6.205 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.471 3.822 -7.046 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.376 2.578 -5.833 1.00 0.00 O ATOM 130 O5' DA A 5 -5.406 1.298 -6.781 1.00 0.00 O ATOM 131 C5' DA A 5 -5.934 0.077 -6.282 1.00 0.00 C ATOM 132 C4' DA A 5 -4.900 -1.054 -6.318 1.00 0.00 C ATOM 133 O4' DA A 5 -3.899 -0.722 -5.360 1.00 0.00 O ATOM 134 C3' DA A 5 -5.482 -2.405 -5.860 1.00 0.00 C ATOM 135 O3' DA A 5 -4.943 -3.414 -6.703 1.00 0.00 O ATOM 136 C2' DA A 5 -5.000 -2.497 -4.408 1.00 0.00 C ATOM 137 C1' DA A 5 -3.632 -1.840 -4.545 1.00 0.00 C ATOM 138 N9 DA A 5 -2.988 -1.352 -3.303 1.00 0.00 N ATOM 139 C8 DA A 5 -3.548 -0.967 -2.107 1.00 0.00 C ATOM 140 N7 DA A 5 -2.723 -0.362 -1.294 1.00 0.00 N ATOM 141 C5 DA A 5 -1.514 -0.375 -2.004 1.00 0.00 C ATOM 142 C6 DA A 5 -0.213 0.130 -1.772 1.00 0.00 C ATOM 143 N6 DA A 5 0.135 0.860 -0.730 1.00 0.00 N ATOM 144 N1 DA A 5 0.778 -0.096 -2.639 1.00 0.00 N ATOM 145 C2 DA A 5 0.496 -0.775 -3.742 1.00 0.00 C ATOM 146 N3 DA A 5 -0.677 -1.269 -4.120 1.00 0.00 N ATOM 147 C4 DA A 5 -1.653 -1.033 -3.197 1.00 0.00 C ATOM 0 H5' DA A 5 -6.805 -0.209 -6.872 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.277 0.222 -5.258 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.539 -1.151 -7.342 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.565 -2.513 -5.917 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.652 -1.963 -3.717 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.935 -3.526 -4.054 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.930 -2.584 -4.921 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.583 -1.150 -1.860 1.00 0.00 H new ATOM 0 H61 DA A 5 1.096 1.187 -0.635 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.557 1.097 -0.020 1.00 0.00 H new ATOM 0 H2 DA A 5 1.322 -0.948 -4.416 1.00 0.00 H new ATOM 159 P DG A 6 -5.252 -4.989 -6.512 1.00 0.00 P ATOM 160 OP1 DG A 6 -5.087 -5.654 -7.821 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.515 -5.129 -5.752 1.00 0.00 O ATOM 162 O5' DG A 6 -4.025 -5.420 -5.560 1.00 0.00 O ATOM 163 C5' DG A 6 -2.686 -5.290 -6.014 1.00 0.00 C ATOM 164 C4' DG A 6 -1.677 -5.373 -4.866 1.00 0.00 C ATOM 165 O4' DG A 6 -2.011 -4.509 -3.796 1.00 0.00 O ATOM 166 C3' DG A 6 -1.482 -6.774 -4.274 1.00 0.00 C ATOM 167 O3' DG A 6 -0.414 -7.386 -4.985 1.00 0.00 O ATOM 168 C2' DG A 6 -1.203 -6.479 -2.792 1.00 0.00 C ATOM 169 C1' DG A 6 -1.267 -4.959 -2.690 1.00 0.00 C ATOM 170 N9 DG A 6 -1.806 -4.438 -1.412 1.00 0.00 N ATOM 171 C8 DG A 6 -2.951 -4.715 -0.685 1.00 0.00 C ATOM 172 N7 DG A 6 -3.098 -3.993 0.389 1.00 0.00 N ATOM 173 C5 DG A 6 -1.926 -3.250 0.460 1.00 0.00 C ATOM 174 C6 DG A 6 -1.466 -2.304 1.440 1.00 0.00 C ATOM 175 O6 DG A 6 -2.038 -1.873 2.441 1.00 0.00 O ATOM 176 N1 DG A 6 -0.190 -1.843 1.187 1.00 0.00 N ATOM 177 C2 DG A 6 0.574 -2.249 0.139 1.00 0.00 C ATOM 178 N2 DG A 6 1.765 -1.715 0.028 1.00 0.00 N ATOM 179 N3 DG A 6 0.164 -3.094 -0.810 1.00 0.00 N ATOM 180 C4 DG A 6 -1.105 -3.565 -0.599 1.00 0.00 C ATOM 0 H5' DG A 6 -2.570 -4.337 -6.530 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.473 -6.074 -6.741 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.744 -5.071 -5.342 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.315 -7.472 -4.355 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.943 -6.952 -2.146 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.227 -6.857 -2.488 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.249 -4.570 -2.701 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.664 -5.469 -0.984 1.00 0.00 H new ATOM 0 H1 DG A 6 0.205 -1.154 1.827 1.00 0.00 H new ATOM 0 H21 DG A 6 2.376 -1.987 -0.742 1.00 0.00 H new ATOM 0 H22 DG A 6 2.081 -1.027 0.711 1.00 0.00 H new ATOM 192 P DC A 7 0.358 -8.719 -4.500 1.00 0.00 P ATOM 193 OP1 DC A 7 0.892 -9.420 -5.685 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.476 -9.438 -3.511 1.00 0.00 O ATOM 195 O5' DC A 7 1.599 -8.052 -3.722 1.00 0.00 O ATOM 196 C5' DC A 7 2.462 -7.141 -4.386 1.00 0.00 C ATOM 197 C4' DC A 7 3.492 -6.562 -3.415 1.00 0.00 C ATOM 198 O4' DC A 7 2.841 -5.857 -2.386 1.00 0.00 O ATOM 199 C3' DC A 7 4.345 -7.636 -2.753 1.00 0.00 C ATOM 200 O3' DC A 7 5.631 -7.708 -3.349 1.00 0.00 O ATOM 201 C2' DC A 7 4.451 -7.239 -1.279 1.00 0.00 C ATOM 202 C1' DC A 7 3.528 -6.015 -1.158 1.00 0.00 C ATOM 203 N1 DC A 7 2.430 -5.915 -0.163 1.00 0.00 N ATOM 204 C2 DC A 7 2.547 -4.936 0.832 1.00 0.00 C ATOM 205 O2 DC A 7 3.532 -4.199 0.898 1.00 0.00 O ATOM 206 N3 DC A 7 1.584 -4.793 1.776 1.00 0.00 N ATOM 207 C4 DC A 7 0.537 -5.597 1.751 1.00 0.00 C ATOM 208 N4 DC A 7 -0.381 -5.358 2.654 1.00 0.00 N ATOM 209 C5 DC A 7 0.406 -6.670 0.816 1.00 0.00 C ATOM 210 C6 DC A 7 1.392 -6.815 -0.109 1.00 0.00 C ATOM 0 H5' DC A 7 1.877 -6.334 -4.826 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.972 -7.648 -5.205 1.00 0.00 H new ATOM 0 H4' DC A 7 4.135 -5.912 -4.008 1.00 0.00 H new ATOM 0 H3' DC A 7 3.897 -8.623 -2.870 1.00 0.00 H new ATOM 0 H2' DC A 7 4.129 -8.048 -0.623 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.477 -6.994 -1.004 1.00 0.00 H new ATOM 0 HO3' DC A 7 6.159 -8.404 -2.905 1.00 0.00 H new ATOM 0 H1' DC A 7 4.268 -5.284 -0.831 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.219 -5.938 2.696 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.258 -4.591 3.316 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.442 -7.339 0.843 1.00 0.00 H new ATOM 0 H6 DC A 7 1.360 -7.641 -0.804 1.00 0.00 H new TER 223 DC A 7