USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 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 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) 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 2.236 -7.669 16.588 1.00 0.00 O ATOM 2 C5' DC A 1 0.906 -7.645 17.085 1.00 0.00 C ATOM 3 C4' DC A 1 -0.079 -6.952 16.129 1.00 0.00 C ATOM 4 O4' DC A 1 0.303 -5.591 15.955 1.00 0.00 O ATOM 5 C3' DC A 1 -0.166 -7.606 14.743 1.00 0.00 C ATOM 6 O3' DC A 1 -1.536 -7.682 14.387 1.00 0.00 O ATOM 7 C2' DC A 1 0.623 -6.638 13.871 1.00 0.00 C ATOM 8 C1' DC A 1 0.436 -5.300 14.574 1.00 0.00 C ATOM 9 N1 DC A 1 1.601 -4.416 14.295 1.00 0.00 N ATOM 10 C2 DC A 1 1.598 -3.648 13.126 1.00 0.00 C ATOM 11 O2 DC A 1 0.606 -3.564 12.408 1.00 0.00 O ATOM 12 N3 DC A 1 2.717 -2.985 12.741 1.00 0.00 N ATOM 13 C4 DC A 1 3.793 -3.028 13.504 1.00 0.00 C ATOM 14 N4 DC A 1 4.853 -2.433 13.007 1.00 0.00 N ATOM 15 C5 DC A 1 3.829 -3.739 14.747 1.00 0.00 C ATOM 16 C6 DC A 1 2.723 -4.451 15.087 1.00 0.00 C ATOM 0 H5' DC A 1 0.892 -7.132 18.047 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.572 -8.667 17.264 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.061 -7.043 16.594 1.00 0.00 H new ATOM 0 H3' DC A 1 0.228 -8.619 14.663 1.00 0.00 H new ATOM 0 H2' DC A 1 1.675 -6.917 13.811 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.241 -6.613 12.851 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.819 -8.119 17.235 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.447 -4.767 14.220 1.00 0.00 H new ATOM 0 H41 DC A 1 5.726 -2.421 13.535 1.00 0.00 H new ATOM 0 H42 DC A 1 4.803 -1.983 12.093 1.00 0.00 H new ATOM 0 H5 DC A 1 4.699 -3.710 15.387 1.00 0.00 H new ATOM 0 H6 DC A 1 2.726 -5.049 15.986 1.00 0.00 H new ATOM 29 P DC A 2 -2.080 -8.394 13.045 1.00 0.00 P ATOM 30 OP1 DC A 2 -3.008 -9.481 13.401 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.973 -8.649 12.087 1.00 0.00 O ATOM 32 O5' DC A 2 -2.920 -7.176 12.439 1.00 0.00 O ATOM 33 C5' DC A 2 -3.758 -7.325 11.306 1.00 0.00 C ATOM 34 C4' DC A 2 -3.744 -6.025 10.495 1.00 0.00 C ATOM 35 O4' DC A 2 -4.334 -4.978 11.263 1.00 0.00 O ATOM 36 C3' DC A 2 -2.299 -5.618 10.160 1.00 0.00 C ATOM 37 O3' DC A 2 -2.154 -5.184 8.820 1.00 0.00 O ATOM 38 C2' DC A 2 -2.053 -4.446 11.076 1.00 0.00 C ATOM 39 C1' DC A 2 -3.446 -3.875 11.298 1.00 0.00 C ATOM 40 N1 DC A 2 -3.473 -3.124 12.585 1.00 0.00 N ATOM 41 C2 DC A 2 -2.921 -1.843 12.599 1.00 0.00 C ATOM 42 O2 DC A 2 -2.429 -1.349 11.587 1.00 0.00 O ATOM 43 N3 DC A 2 -2.855 -1.114 13.742 1.00 0.00 N ATOM 44 C4 DC A 2 -3.270 -1.673 14.869 1.00 0.00 C ATOM 45 N4 DC A 2 -3.126 -0.957 15.959 1.00 0.00 N ATOM 46 C5 DC A 2 -3.800 -3.001 14.927 1.00 0.00 C ATOM 47 C6 DC A 2 -3.879 -3.702 13.764 1.00 0.00 C ATOM 0 H5' DC A 2 -4.775 -7.561 11.619 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.413 -8.156 10.690 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.304 -6.188 9.574 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.611 -6.454 10.284 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.592 -4.758 12.013 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.386 -3.714 10.621 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.744 -3.158 10.533 1.00 0.00 H new ATOM 0 H41 DC A 2 -3.426 -1.332 16.859 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.714 -0.026 15.906 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.126 -3.432 15.862 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.261 -4.712 13.767 1.00 0.00 H new ATOM 59 P DT A 3 -1.498 -6.118 7.688 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.440 -6.184 6.550 1.00 0.00 O ATOM 61 OP2 DT A 3 -1.027 -7.375 8.323 1.00 0.00 O ATOM 62 O5' DT A 3 -0.203 -5.288 7.202 1.00 0.00 O ATOM 63 C5' DT A 3 -0.298 -3.932 6.772 1.00 0.00 C ATOM 64 C4' DT A 3 0.991 -3.406 6.120 1.00 0.00 C ATOM 65 O4' DT A 3 2.023 -3.305 7.087 1.00 0.00 O ATOM 66 C3' DT A 3 1.493 -4.259 4.953 1.00 0.00 C ATOM 67 O3' DT A 3 1.329 -3.684 3.660 1.00 0.00 O ATOM 68 C2' DT A 3 2.982 -4.395 5.226 1.00 0.00 C ATOM 69 C1' DT A 3 3.196 -3.989 6.685 1.00 0.00 C ATOM 70 N1 DT A 3 3.497 -5.146 7.582 1.00 0.00 N ATOM 71 C2 DT A 3 4.743 -5.769 7.443 1.00 0.00 C ATOM 72 O2 DT A 3 5.570 -5.463 6.590 1.00 0.00 O ATOM 73 N3 DT A 3 5.040 -6.783 8.328 1.00 0.00 N ATOM 74 C4 DT A 3 4.242 -7.205 9.369 1.00 0.00 C ATOM 75 O4 DT A 3 4.646 -8.112 10.091 1.00 0.00 O ATOM 76 C5 DT A 3 2.971 -6.496 9.486 1.00 0.00 C ATOM 77 C7 DT A 3 2.010 -6.837 10.608 1.00 0.00 C ATOM 78 C6 DT A 3 2.641 -5.517 8.602 1.00 0.00 C ATOM 0 H5' DT A 3 -0.546 -3.304 7.628 1.00 0.00 H new ATOM 0 H5'' DT A 3 -1.119 -3.841 6.061 1.00 0.00 H new ATOM 0 H4' DT A 3 0.734 -2.427 5.714 1.00 0.00 H new ATOM 0 H3' DT A 3 0.922 -5.187 4.916 1.00 0.00 H new ATOM 0 H2' DT A 3 3.316 -5.419 5.055 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.559 -3.756 4.557 1.00 0.00 H new ATOM 0 H1' DT A 3 4.076 -3.350 6.765 1.00 0.00 H new ATOM 0 H3 DT A 3 5.930 -7.264 8.201 1.00 0.00 H new ATOM 0 H71 DT A 3 1.435 -5.951 10.877 1.00 0.00 H new ATOM 0 H72 DT A 3 1.331 -7.624 10.279 1.00 0.00 H new ATOM 0 H73 DT A 3 2.572 -7.182 11.476 1.00 0.00 H new ATOM 0 H6 DT A 3 1.688 -5.018 8.699 1.00 0.00 H new ATOM 91 P DG A 4 -0.107 -3.437 2.978 1.00 0.00 P ATOM 92 OP1 DG A 4 -1.086 -4.416 3.495 1.00 0.00 O ATOM 93 OP2 DG A 4 0.035 -3.261 1.517 1.00 0.00 O ATOM 94 O5' DG A 4 -0.558 -1.991 3.497 1.00 0.00 O ATOM 95 C5' DG A 4 0.262 -0.853 3.280 1.00 0.00 C ATOM 96 C4' DG A 4 -0.163 0.258 4.245 1.00 0.00 C ATOM 97 O4' DG A 4 0.284 -0.100 5.539 1.00 0.00 O ATOM 98 C3' DG A 4 0.440 1.625 3.913 1.00 0.00 C ATOM 99 O3' DG A 4 -0.509 2.611 4.285 1.00 0.00 O ATOM 100 C2' DG A 4 1.689 1.692 4.803 1.00 0.00 C ATOM 101 C1' DG A 4 1.268 0.812 5.985 1.00 0.00 C ATOM 102 N9 DG A 4 2.371 0.102 6.679 1.00 0.00 N ATOM 103 C8 DG A 4 3.680 -0.089 6.313 1.00 0.00 C ATOM 104 N7 DG A 4 4.427 -0.641 7.230 1.00 0.00 N ATOM 105 C5 DG A 4 3.530 -0.901 8.271 1.00 0.00 C ATOM 106 C6 DG A 4 3.695 -1.556 9.543 1.00 0.00 C ATOM 107 O6 DG A 4 4.706 -1.953 10.122 1.00 0.00 O ATOM 108 N1 DG A 4 2.497 -1.773 10.189 1.00 0.00 N ATOM 109 C2 DG A 4 1.293 -1.351 9.726 1.00 0.00 C ATOM 110 N2 DG A 4 0.243 -1.746 10.389 1.00 0.00 N ATOM 111 N3 DG A 4 1.107 -0.637 8.623 1.00 0.00 N ATOM 112 C4 DG A 4 2.264 -0.475 7.918 1.00 0.00 C ATOM 0 H5' DG A 4 0.168 -0.512 2.249 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.310 -1.108 3.438 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.246 0.351 4.171 1.00 0.00 H new ATOM 0 H3' DG A 4 0.688 1.778 2.863 1.00 0.00 H new ATOM 0 H2' DG A 4 2.574 1.305 4.298 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.919 2.712 5.112 1.00 0.00 H new ATOM 0 H1' DG A 4 0.873 1.486 6.745 1.00 0.00 H new ATOM 0 H8 DG A 4 4.062 0.195 5.343 1.00 0.00 H new ATOM 0 H1 DG A 4 2.517 -2.284 11.072 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.688 -1.460 10.087 1.00 0.00 H new ATOM 0 H22 DG A 4 0.352 -2.341 11.210 1.00 0.00 H new ATOM 124 P DC A 5 -0.476 4.090 3.662 1.00 0.00 P ATOM 125 OP1 DC A 5 -1.700 4.799 4.109 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.189 3.969 2.220 1.00 0.00 O ATOM 127 O5' DC A 5 0.797 4.771 4.390 1.00 0.00 O ATOM 128 C5' DC A 5 0.716 5.552 5.579 1.00 0.00 C ATOM 129 C4' DC A 5 0.030 4.864 6.771 1.00 0.00 C ATOM 130 O4' DC A 5 0.759 3.713 7.159 1.00 0.00 O ATOM 131 C3' DC A 5 -0.049 5.772 8.010 1.00 0.00 C ATOM 132 O3' DC A 5 -1.392 6.019 8.374 1.00 0.00 O ATOM 133 C2' DC A 5 0.639 4.967 9.102 1.00 0.00 C ATOM 134 C1' DC A 5 0.631 3.548 8.553 1.00 0.00 C ATOM 135 N1 DC A 5 1.772 2.797 9.130 1.00 0.00 N ATOM 136 C2 DC A 5 1.577 2.132 10.341 1.00 0.00 C ATOM 137 O2 DC A 5 0.454 1.912 10.795 1.00 0.00 O ATOM 138 N3 DC A 5 2.646 1.753 11.079 1.00 0.00 N ATOM 139 C4 DC A 5 3.867 1.974 10.636 1.00 0.00 C ATOM 140 N4 DC A 5 4.828 1.665 11.471 1.00 0.00 N ATOM 141 C5 DC A 5 4.121 2.586 9.374 1.00 0.00 C ATOM 142 C6 DC A 5 3.046 2.993 8.653 1.00 0.00 C ATOM 0 H5' DC A 5 0.178 6.473 5.353 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.725 5.837 5.876 1.00 0.00 H new ATOM 0 H4' DC A 5 -0.976 4.615 6.434 1.00 0.00 H new ATOM 0 H3' DC A 5 0.411 6.745 7.835 1.00 0.00 H new ATOM 0 H2' DC A 5 1.654 5.322 9.284 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.103 5.034 10.049 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.268 2.984 8.801 1.00 0.00 H new ATOM 0 H41 DC A 5 5.802 1.807 11.203 1.00 0.00 H new ATOM 0 H42 DC A 5 4.602 1.283 12.389 1.00 0.00 H new ATOM 0 H5 DC A 5 5.128 2.720 9.007 1.00 0.00 H new ATOM 0 H6 DC A 5 3.193 3.474 7.697 1.00 0.00 H new ATOM 154 P DC A 6 -2.081 7.416 7.992 1.00 0.00 P ATOM 155 OP1 DC A 6 -1.987 7.567 6.521 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.519 8.446 8.887 1.00 0.00 O ATOM 157 O5' DC A 6 -3.629 7.163 8.339 1.00 0.00 O ATOM 158 C5' DC A 6 -4.363 7.955 9.267 1.00 0.00 C ATOM 159 C4' DC A 6 -4.538 7.300 10.648 1.00 0.00 C ATOM 160 O4' DC A 6 -4.946 5.951 10.438 1.00 0.00 O ATOM 161 C3' DC A 6 -3.297 7.298 11.558 1.00 0.00 C ATOM 162 O3' DC A 6 -3.519 7.855 12.864 1.00 0.00 O ATOM 163 C2' DC A 6 -2.896 5.833 11.580 1.00 0.00 C ATOM 164 C1' DC A 6 -4.196 5.106 11.283 1.00 0.00 C ATOM 165 N1 DC A 6 -3.863 3.799 10.671 1.00 0.00 N ATOM 166 C2 DC A 6 -3.613 2.729 11.533 1.00 0.00 C ATOM 167 O2 DC A 6 -3.762 2.808 12.752 1.00 0.00 O ATOM 168 N3 DC A 6 -3.130 1.560 11.059 1.00 0.00 N ATOM 169 C4 DC A 6 -2.895 1.452 9.761 1.00 0.00 C ATOM 170 N4 DC A 6 -2.482 0.271 9.387 1.00 0.00 N ATOM 171 C5 DC A 6 -3.078 2.524 8.834 1.00 0.00 C ATOM 172 C6 DC A 6 -3.561 3.692 9.334 1.00 0.00 C ATOM 0 H5' DC A 6 -5.347 8.167 8.849 1.00 0.00 H new ATOM 0 H5'' DC A 6 -3.857 8.912 9.392 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.274 7.907 11.175 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.508 7.950 11.182 1.00 0.00 H new ATOM 0 H2' DC A 6 -2.134 5.614 10.832 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.486 5.543 12.548 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.793 4.894 12.170 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.275 0.091 8.405 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.367 -0.471 10.077 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.844 2.411 7.786 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.708 4.538 8.679 1.00 0.00 H new ATOM 184 P DT A 7 -4.535 7.275 13.989 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.832 6.922 13.374 1.00 0.00 O ATOM 186 OP2 DT A 7 -4.660 8.266 15.077 1.00 0.00 O ATOM 187 O5' DT A 7 -3.877 5.947 14.600 1.00 0.00 O ATOM 188 C5' DT A 7 -2.918 5.999 15.643 1.00 0.00 C ATOM 189 C4' DT A 7 -1.925 4.845 15.505 1.00 0.00 C ATOM 190 O4' DT A 7 -0.980 5.157 14.484 1.00 0.00 O ATOM 191 C3' DT A 7 -1.126 4.642 16.807 1.00 0.00 C ATOM 192 O3' DT A 7 -1.143 3.301 17.317 1.00 0.00 O ATOM 193 C2' DT A 7 0.264 5.146 16.429 1.00 0.00 C ATOM 194 C1' DT A 7 0.311 4.812 14.941 1.00 0.00 C ATOM 195 N1 DT A 7 1.410 5.474 14.183 1.00 0.00 N ATOM 196 C2 DT A 7 2.655 4.835 14.197 1.00 0.00 C ATOM 197 O2 DT A 7 2.983 4.004 15.043 1.00 0.00 O ATOM 198 N3 DT A 7 3.536 5.178 13.193 1.00 0.00 N ATOM 199 C4 DT A 7 3.311 6.119 12.207 1.00 0.00 C ATOM 200 O4 DT A 7 4.165 6.273 11.342 1.00 0.00 O ATOM 201 C5 DT A 7 2.049 6.847 12.337 1.00 0.00 C ATOM 202 C7 DT A 7 1.678 7.941 11.348 1.00 0.00 C ATOM 203 C6 DT A 7 1.167 6.525 13.320 1.00 0.00 C ATOM 0 H5' DT A 7 -3.418 5.944 16.610 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.387 6.951 15.612 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.493 3.945 15.271 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.560 5.182 17.649 1.00 0.00 H new ATOM 0 H2' DT A 7 0.378 6.214 16.614 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.051 4.640 16.989 1.00 0.00 H new ATOM 0 H1' DT A 7 0.551 3.762 14.775 1.00 0.00 H new ATOM 0 H3 DT A 7 4.434 4.694 13.177 1.00 0.00 H new ATOM 0 H71 DT A 7 0.594 7.989 11.249 1.00 0.00 H new ATOM 0 H72 DT A 7 2.053 8.899 11.708 1.00 0.00 H new ATOM 0 H73 DT A 7 2.122 7.720 10.377 1.00 0.00 H new ATOM 0 H6 DT A 7 0.260 7.101 13.428 1.00 0.00 H new ATOM 216 P DG A 8 -0.591 1.989 16.542 1.00 0.00 P ATOM 217 OP1 DG A 8 0.895 2.013 16.587 1.00 0.00 O ATOM 218 OP2 DG A 8 -1.270 1.889 15.229 1.00 0.00 O ATOM 219 O5' DG A 8 -1.133 0.743 17.399 1.00 0.00 O ATOM 220 C5' DG A 8 -0.436 0.204 18.511 1.00 0.00 C ATOM 221 C4' DG A 8 -0.832 -1.275 18.679 1.00 0.00 C ATOM 222 O4' DG A 8 -0.804 -1.954 17.433 1.00 0.00 O ATOM 223 C3' DG A 8 0.106 -2.074 19.602 1.00 0.00 C ATOM 224 O3' DG A 8 -0.636 -2.710 20.625 1.00 0.00 O ATOM 225 C2' DG A 8 0.731 -3.130 18.671 1.00 0.00 C ATOM 226 C1' DG A 8 0.447 -2.585 17.272 1.00 0.00 C ATOM 227 N9 DG A 8 1.484 -1.657 16.744 1.00 0.00 N ATOM 228 C8 DG A 8 2.678 -1.271 17.317 1.00 0.00 C ATOM 229 N7 DG A 8 3.370 -0.423 16.613 1.00 0.00 N ATOM 230 C5 DG A 8 2.604 -0.276 15.460 1.00 0.00 C ATOM 231 C6 DG A 8 2.834 0.554 14.322 1.00 0.00 C ATOM 232 O6 DG A 8 3.801 1.277 14.092 1.00 0.00 O ATOM 233 N1 DG A 8 1.772 0.583 13.455 1.00 0.00 N ATOM 234 C2 DG A 8 0.640 -0.147 13.604 1.00 0.00 C ATOM 235 N2 DG A 8 -0.263 0.046 12.668 1.00 0.00 N ATOM 236 N3 DG A 8 0.423 -1.006 14.605 1.00 0.00 N ATOM 237 C4 DG A 8 1.432 -0.997 15.534 1.00 0.00 C ATOM 0 H5' DG A 8 -0.677 0.764 19.415 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.640 0.291 18.360 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.830 -1.233 19.115 1.00 0.00 H new ATOM 0 H3' DG A 8 0.849 -1.445 20.093 1.00 0.00 H new ATOM 0 H2' DG A 8 1.801 -3.240 18.849 1.00 0.00 H new ATOM 0 H2'' DG A 8 0.281 -4.112 18.818 1.00 0.00 H new ATOM 0 HO3' DG A 8 -0.028 -3.216 21.204 1.00 0.00 H new ATOM 0 H1' DG A 8 0.452 -3.377 16.523 1.00 0.00 H new ATOM 0 H8 DG A 8 3.012 -1.643 18.274 1.00 0.00 H new ATOM 0 H1 DG A 8 1.839 1.196 12.642 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.147 -0.462 12.700 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.079 0.704 11.910 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -2.400 -5.826 4.442 1.00 0.00 NA HETATM 252 NA NA A 102 -6.898 8.212 14.882 1.00 0.00 NA HETATM 253 NA NA A 103 -0.612 -8.739 9.960 1.00 0.00 NA HETATM 254 NA NA A 104 -1.388 -1.751 0.903 1.00 0.00 NA HETATM 255 NA NA A 105 3.072 2.228 16.421 1.00 0.00 NA HETATM 256 NA NA A 106 -2.701 6.585 4.746 1.00 0.00 NA HETATM 257 NA NA A 107 -2.328 1.192 13.443 1.00 0.00 NA