USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 DC O5' : rot -31:sc= 0.0692 USER MOD Single : A 3 DT C7 :methyl -30:sc= -0.233 (180deg=-0.345) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 0.212 -6.752 18.246 1.00 0.00 O ATOM 2 C5' DC A 1 0.195 -7.481 17.036 1.00 0.00 C ATOM 3 C4' DC A 1 -0.441 -6.622 15.939 1.00 0.00 C ATOM 4 O4' DC A 1 0.230 -5.363 15.898 1.00 0.00 O ATOM 5 C3' DC A 1 -0.302 -7.281 14.559 1.00 0.00 C ATOM 6 O3' DC A 1 -1.516 -7.257 13.829 1.00 0.00 O ATOM 7 C2' DC A 1 0.698 -6.383 13.855 1.00 0.00 C ATOM 8 C1' DC A 1 0.445 -5.042 14.538 1.00 0.00 C ATOM 9 N1 DC A 1 1.590 -4.136 14.298 1.00 0.00 N ATOM 10 C2 DC A 1 1.560 -3.337 13.150 1.00 0.00 C ATOM 11 O2 DC A 1 0.521 -3.127 12.524 1.00 0.00 O ATOM 12 N3 DC A 1 2.705 -2.787 12.689 1.00 0.00 N ATOM 13 C4 DC A 1 3.823 -2.930 13.378 1.00 0.00 C ATOM 14 N4 DC A 1 4.891 -2.436 12.806 1.00 0.00 N ATOM 15 C5 DC A 1 3.873 -3.625 14.629 1.00 0.00 C ATOM 16 C6 DC A 1 2.739 -4.240 15.039 1.00 0.00 C ATOM 0 H5' DC A 1 -0.368 -8.406 17.163 1.00 0.00 H new ATOM 0 H5'' DC A 1 1.209 -7.762 16.752 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.500 -6.505 16.168 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.011 -8.328 14.640 1.00 0.00 H new ATOM 0 H2' DC A 1 1.724 -6.725 13.993 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.520 -6.335 12.781 1.00 0.00 H new ATOM 0 HO5' DC A 1 0.295 -5.795 18.050 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.419 -4.501 14.152 1.00 0.00 H new ATOM 0 H41 DC A 1 5.796 -2.504 13.271 1.00 0.00 H new ATOM 0 H42 DC A 1 4.818 -1.983 11.895 1.00 0.00 H new ATOM 0 H5 DC A 1 4.776 -3.657 15.220 1.00 0.00 H new ATOM 0 H6 DC A 1 2.739 -4.815 15.953 1.00 0.00 H new ATOM 29 P DC A 2 -1.867 -8.460 12.816 1.00 0.00 P ATOM 30 OP1 DC A 2 -1.968 -9.693 13.618 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.905 -8.421 11.685 1.00 0.00 O ATOM 32 O5' DC A 2 -3.337 -8.076 12.277 1.00 0.00 O ATOM 33 C5' DC A 2 -3.658 -7.798 10.916 1.00 0.00 C ATOM 34 C4' DC A 2 -3.509 -6.329 10.475 1.00 0.00 C ATOM 35 O4' DC A 2 -3.963 -5.454 11.500 1.00 0.00 O ATOM 36 C3' DC A 2 -2.096 -5.864 10.079 1.00 0.00 C ATOM 37 O3' DC A 2 -2.080 -5.449 8.720 1.00 0.00 O ATOM 38 C2' DC A 2 -1.845 -4.652 10.957 1.00 0.00 C ATOM 39 C1' DC A 2 -3.255 -4.242 11.371 1.00 0.00 C ATOM 40 N1 DC A 2 -3.240 -3.451 12.632 1.00 0.00 N ATOM 41 C2 DC A 2 -3.241 -2.060 12.532 1.00 0.00 C ATOM 42 O2 DC A 2 -3.484 -1.485 11.472 1.00 0.00 O ATOM 43 N3 DC A 2 -3.044 -1.269 13.619 1.00 0.00 N ATOM 44 C4 DC A 2 -2.837 -1.860 14.788 1.00 0.00 C ATOM 45 N4 DC A 2 -2.631 -1.044 15.790 1.00 0.00 N ATOM 46 C5 DC A 2 -2.915 -3.279 14.969 1.00 0.00 C ATOM 47 C6 DC A 2 -3.148 -4.045 13.868 1.00 0.00 C ATOM 0 H5' DC A 2 -4.687 -8.109 10.735 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.022 -8.414 10.280 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.115 -6.286 9.570 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.354 -6.653 10.200 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.225 -4.898 11.819 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.335 -3.857 10.414 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.729 -3.587 10.639 1.00 0.00 H new ATOM 0 H41 DC A 2 -2.463 -1.416 16.725 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.638 -0.036 15.636 1.00 0.00 H new ATOM 0 H5 DC A 2 -2.793 -3.725 15.945 1.00 0.00 H new ATOM 0 H6 DC A 2 -3.260 -5.115 13.965 1.00 0.00 H new ATOM 59 P DT A 3 -1.306 -6.268 7.565 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.177 -6.319 6.369 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.780 -7.529 8.142 1.00 0.00 O ATOM 62 O5' DT A 3 -0.051 -5.321 7.214 1.00 0.00 O ATOM 63 C5' DT A 3 -0.228 -3.977 6.775 1.00 0.00 C ATOM 64 C4' DT A 3 1.055 -3.366 6.203 1.00 0.00 C ATOM 65 O4' DT A 3 2.037 -3.257 7.222 1.00 0.00 O ATOM 66 C3' DT A 3 1.637 -4.177 5.041 1.00 0.00 C ATOM 67 O3' DT A 3 1.486 -3.568 3.760 1.00 0.00 O ATOM 68 C2' DT A 3 3.118 -4.265 5.374 1.00 0.00 C ATOM 69 C1' DT A 3 3.267 -3.847 6.839 1.00 0.00 C ATOM 70 N1 DT A 3 3.648 -4.978 7.738 1.00 0.00 N ATOM 71 C2 DT A 3 4.955 -5.476 7.631 1.00 0.00 C ATOM 72 O2 DT A 3 5.767 -5.084 6.798 1.00 0.00 O ATOM 73 N3 DT A 3 5.322 -6.466 8.515 1.00 0.00 N ATOM 74 C4 DT A 3 4.529 -6.996 9.511 1.00 0.00 C ATOM 75 O4 DT A 3 4.995 -7.871 10.231 1.00 0.00 O ATOM 76 C5 DT A 3 3.185 -6.428 9.581 1.00 0.00 C ATOM 77 C7 DT A 3 2.217 -6.914 10.641 1.00 0.00 C ATOM 78 C6 DT A 3 2.792 -5.460 8.711 1.00 0.00 C ATOM 0 H5' DT A 3 -0.573 -3.369 7.611 1.00 0.00 H new ATOM 0 H5'' DT A 3 -1.009 -3.948 6.015 1.00 0.00 H new ATOM 0 H4' DT A 3 0.784 -2.383 5.819 1.00 0.00 H new ATOM 0 H3' DT A 3 1.118 -5.132 4.957 1.00 0.00 H new ATOM 0 H2' DT A 3 3.489 -5.278 5.221 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.700 -3.611 4.724 1.00 0.00 H new ATOM 0 H1' DT A 3 4.089 -3.137 6.937 1.00 0.00 H new ATOM 0 H3 DT A 3 6.266 -6.841 8.425 1.00 0.00 H new ATOM 0 H71 DT A 3 2.433 -7.955 10.881 1.00 0.00 H new ATOM 0 H72 DT A 3 2.325 -6.305 11.539 1.00 0.00 H new ATOM 0 H73 DT A 3 1.196 -6.832 10.267 1.00 0.00 H new ATOM 0 H6 DT A 3 1.791 -5.060 8.781 1.00 0.00 H new ATOM 91 P DG A 4 0.054 -3.429 3.019 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.796 -4.562 3.444 1.00 0.00 O ATOM 93 OP2 DG A 4 0.431 -3.285 1.597 1.00 0.00 O ATOM 94 O5' DG A 4 -0.574 -2.056 3.559 1.00 0.00 O ATOM 95 C5' DG A 4 -0.105 -0.793 3.104 1.00 0.00 C ATOM 96 C4' DG A 4 -0.397 0.304 4.145 1.00 0.00 C ATOM 97 O4' DG A 4 0.162 -0.109 5.380 1.00 0.00 O ATOM 98 C3' DG A 4 0.202 1.685 3.808 1.00 0.00 C ATOM 99 O3' DG A 4 -0.698 2.710 4.217 1.00 0.00 O ATOM 100 C2' DG A 4 1.475 1.731 4.671 1.00 0.00 C ATOM 101 C1' DG A 4 1.041 0.879 5.866 1.00 0.00 C ATOM 102 N9 DG A 4 2.143 0.246 6.626 1.00 0.00 N ATOM 103 C8 DG A 4 3.463 0.075 6.288 1.00 0.00 C ATOM 104 N7 DG A 4 4.193 -0.476 7.218 1.00 0.00 N ATOM 105 C5 DG A 4 3.280 -0.727 8.248 1.00 0.00 C ATOM 106 C6 DG A 4 3.437 -1.368 9.526 1.00 0.00 C ATOM 107 O6 DG A 4 4.454 -1.785 10.082 1.00 0.00 O ATOM 108 N1 DG A 4 2.240 -1.538 10.191 1.00 0.00 N ATOM 109 C2 DG A 4 1.038 -1.090 9.736 1.00 0.00 C ATOM 110 N2 DG A 4 -0.015 -1.358 10.470 1.00 0.00 N ATOM 111 N3 DG A 4 0.860 -0.430 8.594 1.00 0.00 N ATOM 112 C4 DG A 4 2.018 -0.304 7.879 1.00 0.00 C ATOM 0 H5' DG A 4 -0.585 -0.541 2.158 1.00 0.00 H new ATOM 0 H5'' DG A 4 0.967 -0.845 2.914 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.480 0.425 4.170 1.00 0.00 H new ATOM 0 H3' DG A 4 0.394 1.830 2.745 1.00 0.00 H new ATOM 0 H2' DG A 4 2.339 1.311 4.156 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.740 2.747 4.962 1.00 0.00 H new ATOM 0 H1' DG A 4 0.568 1.549 6.584 1.00 0.00 H new ATOM 0 H8 DG A 4 3.864 0.372 5.330 1.00 0.00 H new ATOM 0 H1 DG A 4 2.257 -2.032 11.083 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.938 -1.044 10.171 1.00 0.00 H new ATOM 0 H22 DG A 4 0.089 -1.881 11.340 1.00 0.00 H new ATOM 124 P DC A 5 -0.590 4.219 3.645 1.00 0.00 P ATOM 125 OP1 DC A 5 -1.782 4.976 4.108 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.299 4.134 2.200 1.00 0.00 O ATOM 127 O5' DC A 5 0.708 4.843 4.384 1.00 0.00 O ATOM 128 C5' DC A 5 0.640 5.655 5.552 1.00 0.00 C ATOM 129 C4' DC A 5 -0.020 4.969 6.760 1.00 0.00 C ATOM 130 O4' DC A 5 0.703 3.799 7.115 1.00 0.00 O ATOM 131 C3' DC A 5 -0.081 5.867 8.014 1.00 0.00 C ATOM 132 O3' DC A 5 -1.423 6.089 8.413 1.00 0.00 O ATOM 133 C2' DC A 5 0.672 5.050 9.052 1.00 0.00 C ATOM 134 C1' DC A 5 0.645 3.632 8.512 1.00 0.00 C ATOM 135 N1 DC A 5 1.818 2.897 9.040 1.00 0.00 N ATOM 136 C2 DC A 5 1.700 2.237 10.267 1.00 0.00 C ATOM 137 O2 DC A 5 0.611 2.070 10.821 1.00 0.00 O ATOM 138 N3 DC A 5 2.811 1.785 10.897 1.00 0.00 N ATOM 139 C4 DC A 5 3.998 1.962 10.344 1.00 0.00 C ATOM 140 N4 DC A 5 5.022 1.542 11.041 1.00 0.00 N ATOM 141 C5 DC A 5 4.169 2.616 9.089 1.00 0.00 C ATOM 142 C6 DC A 5 3.055 3.072 8.468 1.00 0.00 C ATOM 0 H5' DC A 5 0.086 6.564 5.317 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.649 5.960 5.828 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.038 4.738 6.446 1.00 0.00 H new ATOM 0 H3' DC A 5 0.343 6.859 7.858 1.00 0.00 H new ATOM 0 H2' DC A 5 1.694 5.409 9.174 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.193 5.112 10.029 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.234 3.056 8.801 1.00 0.00 H new ATOM 0 H41 DC A 5 5.967 1.648 10.673 1.00 0.00 H new ATOM 0 H42 DC A 5 4.875 1.109 11.953 1.00 0.00 H new ATOM 0 H5 DC A 5 5.148 2.743 8.651 1.00 0.00 H new ATOM 0 H6 DC A 5 3.140 3.577 7.517 1.00 0.00 H new ATOM 154 P DC A 6 -2.361 7.162 7.654 1.00 0.00 P ATOM 155 OP1 DC A 6 -3.559 6.452 7.161 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.569 7.804 6.585 1.00 0.00 O ATOM 157 O5' DC A 6 -2.743 8.269 8.765 1.00 0.00 O ATOM 158 C5' DC A 6 -4.005 8.327 9.423 1.00 0.00 C ATOM 159 C4' DC A 6 -4.257 7.266 10.509 1.00 0.00 C ATOM 160 O4' DC A 6 -4.495 5.986 9.944 1.00 0.00 O ATOM 161 C3' DC A 6 -3.131 7.115 11.553 1.00 0.00 C ATOM 162 O3' DC A 6 -3.451 7.602 12.865 1.00 0.00 O ATOM 163 C2' DC A 6 -2.825 5.618 11.505 1.00 0.00 C ATOM 164 C1' DC A 6 -4.087 5.030 10.892 1.00 0.00 C ATOM 165 N1 DC A 6 -3.800 3.695 10.310 1.00 0.00 N ATOM 166 C2 DC A 6 -3.965 2.583 11.134 1.00 0.00 C ATOM 167 O2 DC A 6 -4.496 2.625 12.242 1.00 0.00 O ATOM 168 N3 DC A 6 -3.543 1.363 10.736 1.00 0.00 N ATOM 169 C4 DC A 6 -2.966 1.234 9.557 1.00 0.00 C ATOM 170 N4 DC A 6 -2.614 0.002 9.284 1.00 0.00 N ATOM 171 C5 DC A 6 -2.804 2.322 8.646 1.00 0.00 C ATOM 172 C6 DC A 6 -3.245 3.541 9.060 1.00 0.00 C ATOM 0 H5' DC A 6 -4.788 8.238 8.670 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.109 9.313 9.877 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.138 7.643 11.028 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.268 7.737 11.317 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.945 5.405 10.898 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.633 5.213 12.499 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.884 4.849 11.613 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.158 -0.214 8.397 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.795 -0.742 9.958 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.353 2.184 7.675 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.159 4.394 8.403 1.00 0.00 H new ATOM 184 P DT A 7 -4.557 6.973 13.871 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.765 6.598 13.108 1.00 0.00 O ATOM 186 OP2 DT A 7 -4.827 7.950 14.946 1.00 0.00 O ATOM 187 O5' DT A 7 -3.918 5.660 14.535 1.00 0.00 O ATOM 188 C5' DT A 7 -3.023 5.747 15.634 1.00 0.00 C ATOM 189 C4' DT A 7 -2.063 4.552 15.633 1.00 0.00 C ATOM 190 O4' DT A 7 -1.178 4.675 14.525 1.00 0.00 O ATOM 191 C3' DT A 7 -1.170 4.476 16.891 1.00 0.00 C ATOM 192 O3' DT A 7 -1.034 3.138 17.351 1.00 0.00 O ATOM 193 C2' DT A 7 0.199 4.913 16.380 1.00 0.00 C ATOM 194 C1' DT A 7 0.124 4.353 14.967 1.00 0.00 C ATOM 195 N1 DT A 7 1.181 4.866 14.057 1.00 0.00 N ATOM 196 C2 DT A 7 2.317 4.070 13.916 1.00 0.00 C ATOM 197 O2 DT A 7 2.581 3.148 14.677 1.00 0.00 O ATOM 198 N3 DT A 7 3.163 4.371 12.872 1.00 0.00 N ATOM 199 C4 DT A 7 3.034 5.452 12.022 1.00 0.00 C ATOM 200 O4 DT A 7 3.844 5.585 11.111 1.00 0.00 O ATOM 201 C5 DT A 7 1.912 6.341 12.332 1.00 0.00 C ATOM 202 C7 DT A 7 1.700 7.615 11.532 1.00 0.00 C ATOM 203 C6 DT A 7 1.037 6.030 13.327 1.00 0.00 C ATOM 0 H5' DT A 7 -3.584 5.771 16.568 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.457 6.677 15.578 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.689 3.661 15.593 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.579 5.073 17.706 1.00 0.00 H new ATOM 0 H2' DT A 7 0.327 5.995 16.396 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.019 4.486 16.958 1.00 0.00 H new ATOM 0 H1' DT A 7 0.308 3.279 14.963 1.00 0.00 H new ATOM 0 H3 DT A 7 3.951 3.743 12.713 1.00 0.00 H new ATOM 0 H71 DT A 7 0.637 7.852 11.500 1.00 0.00 H new ATOM 0 H72 DT A 7 2.241 8.435 12.004 1.00 0.00 H new ATOM 0 H73 DT A 7 2.070 7.473 10.517 1.00 0.00 H new ATOM 0 H6 DT A 7 0.220 6.701 13.549 1.00 0.00 H new ATOM 216 P DG A 8 -2.133 2.429 18.280 1.00 0.00 P ATOM 217 OP1 DG A 8 -3.470 2.599 17.675 1.00 0.00 O ATOM 218 OP2 DG A 8 -2.034 2.960 19.654 1.00 0.00 O ATOM 219 O5' DG A 8 -1.783 0.861 18.303 1.00 0.00 O ATOM 220 C5' DG A 8 -0.616 0.370 18.945 1.00 0.00 C ATOM 221 C4' DG A 8 -0.628 -1.164 18.928 1.00 0.00 C ATOM 222 O4' DG A 8 -0.592 -1.641 17.591 1.00 0.00 O ATOM 223 C3' DG A 8 0.556 -1.812 19.666 1.00 0.00 C ATOM 224 O3' DG A 8 0.174 -2.407 20.894 1.00 0.00 O ATOM 225 C2' DG A 8 0.992 -2.911 18.691 1.00 0.00 C ATOM 226 C1' DG A 8 0.636 -2.298 17.340 1.00 0.00 C ATOM 227 N9 DG A 8 1.694 -1.401 16.794 1.00 0.00 N ATOM 228 C8 DG A 8 3.007 -1.274 17.193 1.00 0.00 C ATOM 229 N7 DG A 8 3.778 -0.663 16.342 1.00 0.00 N ATOM 230 C5 DG A 8 2.912 -0.316 15.305 1.00 0.00 C ATOM 231 C6 DG A 8 3.162 0.323 14.045 1.00 0.00 C ATOM 232 O6 DG A 8 4.228 0.691 13.551 1.00 0.00 O ATOM 233 N1 DG A 8 2.015 0.511 13.299 1.00 0.00 N ATOM 234 C2 DG A 8 0.771 0.126 13.692 1.00 0.00 C ATOM 235 N2 DG A 8 -0.234 0.471 12.920 1.00 0.00 N ATOM 236 N3 DG A 8 0.515 -0.547 14.815 1.00 0.00 N ATOM 237 C4 DG A 8 1.626 -0.726 15.593 1.00 0.00 C ATOM 0 H5' DG A 8 -0.574 0.732 19.972 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.274 0.743 18.439 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.547 -1.442 19.444 1.00 0.00 H new ATOM 0 H3' DG A 8 1.325 -1.083 19.920 1.00 0.00 H new ATOM 0 H2' DG A 8 2.057 -3.129 18.772 1.00 0.00 H new ATOM 0 H2'' DG A 8 0.461 -3.846 18.867 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.960 -2.806 21.323 1.00 0.00 H new ATOM 0 H1' DG A 8 0.551 -3.048 16.554 1.00 0.00 H new ATOM 0 H8 DG A 8 3.368 -1.652 18.138 1.00 0.00 H new ATOM 0 H1 DG A 8 2.107 0.969 12.392 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.186 0.205 13.173 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.063 1.005 12.068 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -2.353 -5.777 4.297 1.00 0.00 NA HETATM 252 NA NA A 102 -6.998 8.025 14.352 1.00 0.00 NA HETATM 253 NA NA A 103 -0.224 -8.918 9.702 1.00 0.00 NA HETATM 254 NA NA A 104 2.558 -3.749 1.627 1.00 0.00 NA HETATM 255 NA NA A 105 -4.440 0.409 12.689 1.00 0.00 NA HETATM 256 NA NA A 106 -2.817 6.640 5.020 1.00 0.00 NA HETATM 257 NA NA A 107 -4.252 3.368 19.663 1.00 0.00 NA