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=-0.00214 (180deg=-0.00214) 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 1.920 -7.883 16.178 1.00 0.00 O ATOM 2 C5' DC A 1 0.756 -7.624 16.950 1.00 0.00 C ATOM 3 C4' DC A 1 -0.296 -6.776 16.209 1.00 0.00 C ATOM 4 O4' DC A 1 0.215 -5.480 15.923 1.00 0.00 O ATOM 5 C3' DC A 1 -0.753 -7.391 14.885 1.00 0.00 C ATOM 6 O3' DC A 1 -2.149 -7.164 14.750 1.00 0.00 O ATOM 7 C2' DC A 1 0.085 -6.622 13.871 1.00 0.00 C ATOM 8 C1' DC A 1 0.233 -5.246 14.519 1.00 0.00 C ATOM 9 N1 DC A 1 1.497 -4.557 14.107 1.00 0.00 N ATOM 10 C2 DC A 1 1.483 -3.662 13.027 1.00 0.00 C ATOM 11 O2 DC A 1 0.443 -3.383 12.434 1.00 0.00 O ATOM 12 N3 DC A 1 2.638 -3.085 12.597 1.00 0.00 N ATOM 13 C4 DC A 1 3.769 -3.344 13.233 1.00 0.00 C ATOM 14 N4 DC A 1 4.858 -2.802 12.732 1.00 0.00 N ATOM 15 C5 DC A 1 3.830 -4.205 14.371 1.00 0.00 C ATOM 16 C6 DC A 1 2.679 -4.809 14.761 1.00 0.00 C ATOM 0 H5' DC A 1 1.045 -7.111 17.867 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.306 -8.572 17.244 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.151 -6.729 16.883 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.618 -8.467 14.779 1.00 0.00 H new ATOM 0 H2' DC A 1 1.052 -7.096 13.705 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.410 -6.560 12.902 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.548 -8.422 16.703 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.573 -4.583 14.204 1.00 0.00 H new ATOM 0 H41 DC A 1 5.761 -2.965 13.178 1.00 0.00 H new ATOM 0 H42 DC A 1 4.800 -2.219 11.897 1.00 0.00 H new ATOM 0 H5 DC A 1 4.757 -4.369 14.901 1.00 0.00 H new ATOM 0 H6 DC A 1 2.692 -5.495 15.595 1.00 0.00 H new ATOM 29 P DC A 2 -3.045 -7.927 13.661 1.00 0.00 P ATOM 30 OP1 DC A 2 -4.454 -7.861 14.100 1.00 0.00 O ATOM 31 OP2 DC A 2 -2.538 -9.302 13.476 1.00 0.00 O ATOM 32 O5' DC A 2 -2.876 -7.088 12.308 1.00 0.00 O ATOM 33 C5' DC A 2 -3.794 -7.192 11.230 1.00 0.00 C ATOM 34 C4' DC A 2 -3.878 -5.868 10.454 1.00 0.00 C ATOM 35 O4' DC A 2 -4.306 -4.853 11.360 1.00 0.00 O ATOM 36 C3' DC A 2 -2.539 -5.417 9.855 1.00 0.00 C ATOM 37 O3' DC A 2 -2.771 -4.690 8.659 1.00 0.00 O ATOM 38 C2' DC A 2 -2.024 -4.451 10.907 1.00 0.00 C ATOM 39 C1' DC A 2 -3.322 -3.835 11.426 1.00 0.00 C ATOM 40 N1 DC A 2 -3.184 -3.241 12.794 1.00 0.00 N ATOM 41 C2 DC A 2 -2.679 -1.944 12.895 1.00 0.00 C ATOM 42 O2 DC A 2 -2.213 -1.363 11.924 1.00 0.00 O ATOM 43 N3 DC A 2 -2.686 -1.259 14.065 1.00 0.00 N ATOM 44 C4 DC A 2 -3.116 -1.885 15.149 1.00 0.00 C ATOM 45 N4 DC A 2 -3.096 -1.187 16.260 1.00 0.00 N ATOM 46 C5 DC A 2 -3.584 -3.238 15.128 1.00 0.00 C ATOM 47 C6 DC A 2 -3.599 -3.889 13.933 1.00 0.00 C ATOM 0 H5' DC A 2 -4.780 -7.459 11.611 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.484 -7.993 10.559 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.570 -6.027 9.627 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.866 -6.242 9.623 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.470 -4.961 11.695 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.357 -3.701 10.482 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.612 -2.985 10.808 1.00 0.00 H new ATOM 0 H41 DC A 2 -3.414 -1.608 17.133 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.763 -0.223 16.251 1.00 0.00 H new ATOM 0 H5 DC A 2 -3.915 -3.727 16.032 1.00 0.00 H new ATOM 0 H6 DC A 2 -3.937 -4.914 13.880 1.00 0.00 H new ATOM 59 P DT A 3 -2.112 -5.096 7.252 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.829 -4.398 6.166 1.00 0.00 O ATOM 61 OP2 DT A 3 -2.055 -6.562 7.092 1.00 0.00 O ATOM 62 O5' DT A 3 -0.582 -4.589 7.218 1.00 0.00 O ATOM 63 C5' DT A 3 -0.244 -3.266 6.821 1.00 0.00 C ATOM 64 C4' DT A 3 1.196 -3.126 6.302 1.00 0.00 C ATOM 65 O4' DT A 3 2.139 -3.178 7.363 1.00 0.00 O ATOM 66 C3' DT A 3 1.648 -4.116 5.226 1.00 0.00 C ATOM 67 O3' DT A 3 1.506 -3.671 3.881 1.00 0.00 O ATOM 68 C2' DT A 3 3.134 -4.274 5.525 1.00 0.00 C ATOM 69 C1' DT A 3 3.284 -3.936 7.010 1.00 0.00 C ATOM 70 N1 DT A 3 3.404 -5.145 7.878 1.00 0.00 N ATOM 71 C2 DT A 3 4.642 -5.800 7.897 1.00 0.00 C ATOM 72 O2 DT A 3 5.584 -5.501 7.172 1.00 0.00 O ATOM 73 N3 DT A 3 4.791 -6.830 8.800 1.00 0.00 N ATOM 74 C4 DT A 3 3.841 -7.251 9.706 1.00 0.00 C ATOM 75 O4 DT A 3 4.126 -8.167 10.469 1.00 0.00 O ATOM 76 C5 DT A 3 2.574 -6.527 9.641 1.00 0.00 C ATOM 77 C7 DT A 3 1.461 -6.868 10.611 1.00 0.00 C ATOM 78 C6 DT A 3 2.392 -5.525 8.740 1.00 0.00 C ATOM 0 H5' DT A 3 -0.382 -2.595 7.669 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.935 -2.942 6.042 1.00 0.00 H new ATOM 0 H4' DT A 3 1.168 -2.149 5.821 1.00 0.00 H new ATOM 0 H3' DT A 3 1.037 -5.017 5.274 1.00 0.00 H new ATOM 0 H2' DT A 3 3.472 -5.289 5.316 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.733 -3.605 4.907 1.00 0.00 H new ATOM 0 H1' DT A 3 4.209 -3.380 7.167 1.00 0.00 H new ATOM 0 H3 DT A 3 5.683 -7.325 8.798 1.00 0.00 H new ATOM 0 H71 DT A 3 0.861 -5.979 10.803 1.00 0.00 H new ATOM 0 H72 DT A 3 0.830 -7.646 10.182 1.00 0.00 H new ATOM 0 H73 DT A 3 1.891 -7.225 11.547 1.00 0.00 H new ATOM 0 H6 DT A 3 1.440 -5.017 8.697 1.00 0.00 H new ATOM 91 P DG A 4 0.076 -3.556 3.152 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.838 -4.600 3.663 1.00 0.00 O ATOM 93 OP2 DG A 4 0.231 -3.414 1.688 1.00 0.00 O ATOM 94 O5' DG A 4 -0.501 -2.120 3.596 1.00 0.00 O ATOM 95 C5' DG A 4 0.209 -0.923 3.288 1.00 0.00 C ATOM 96 C4' DG A 4 -0.198 0.210 4.243 1.00 0.00 C ATOM 97 O4' DG A 4 0.316 -0.088 5.527 1.00 0.00 O ATOM 98 C3' DG A 4 0.349 1.590 3.853 1.00 0.00 C ATOM 99 O3' DG A 4 -0.621 2.558 4.231 1.00 0.00 O ATOM 100 C2' DG A 4 1.625 1.727 4.702 1.00 0.00 C ATOM 101 C1' DG A 4 1.257 0.890 5.927 1.00 0.00 C ATOM 102 N9 DG A 4 2.398 0.283 6.662 1.00 0.00 N ATOM 103 C8 DG A 4 3.722 0.146 6.315 1.00 0.00 C ATOM 104 N7 DG A 4 4.471 -0.390 7.241 1.00 0.00 N ATOM 105 C5 DG A 4 3.573 -0.673 8.275 1.00 0.00 C ATOM 106 C6 DG A 4 3.740 -1.341 9.542 1.00 0.00 C ATOM 107 O6 DG A 4 4.754 -1.760 10.100 1.00 0.00 O ATOM 108 N1 DG A 4 2.545 -1.562 10.194 1.00 0.00 N ATOM 109 C2 DG A 4 1.337 -1.157 9.723 1.00 0.00 C ATOM 110 N2 DG A 4 0.276 -1.579 10.354 1.00 0.00 N ATOM 111 N3 DG A 4 1.150 -0.441 8.620 1.00 0.00 N ATOM 112 C4 DG A 4 2.304 -0.264 7.916 1.00 0.00 C ATOM 0 H5' DG A 4 0.006 -0.628 2.258 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.282 -1.101 3.363 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.286 0.264 4.208 1.00 0.00 H new ATOM 0 H3' DG A 4 0.557 1.718 2.791 1.00 0.00 H new ATOM 0 H2' DG A 4 2.505 1.340 4.188 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.838 2.764 4.961 1.00 0.00 H new ATOM 0 H1' DG A 4 0.831 1.576 6.659 1.00 0.00 H new ATOM 0 H8 DG A 4 4.110 0.456 5.356 1.00 0.00 H new ATOM 0 H1 DG A 4 2.570 -2.060 11.084 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.652 -1.300 10.035 1.00 0.00 H new ATOM 0 H22 DG A 4 0.374 -2.188 11.166 1.00 0.00 H new ATOM 124 P DC A 5 -0.639 4.037 3.594 1.00 0.00 P ATOM 125 OP1 DC A 5 -1.886 4.704 4.046 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.358 3.908 2.151 1.00 0.00 O ATOM 127 O5' DC A 5 0.616 4.769 4.305 1.00 0.00 O ATOM 128 C5' DC A 5 0.503 5.574 5.475 1.00 0.00 C ATOM 129 C4' DC A 5 -0.133 4.860 6.680 1.00 0.00 C ATOM 130 O4' DC A 5 0.679 3.768 7.078 1.00 0.00 O ATOM 131 C3' DC A 5 -0.299 5.765 7.918 1.00 0.00 C ATOM 132 O3' DC A 5 -1.665 5.859 8.297 1.00 0.00 O ATOM 133 C2' DC A 5 0.503 5.030 8.981 1.00 0.00 C ATOM 134 C1' DC A 5 0.563 3.602 8.473 1.00 0.00 C ATOM 135 N1 DC A 5 1.746 2.934 9.069 1.00 0.00 N ATOM 136 C2 DC A 5 1.608 2.311 10.314 1.00 0.00 C ATOM 137 O2 DC A 5 0.507 2.081 10.820 1.00 0.00 O ATOM 138 N3 DC A 5 2.712 1.956 11.015 1.00 0.00 N ATOM 139 C4 DC A 5 3.911 2.167 10.505 1.00 0.00 C ATOM 140 N4 DC A 5 4.919 1.847 11.278 1.00 0.00 N ATOM 141 C5 DC A 5 4.105 2.757 9.223 1.00 0.00 C ATOM 142 C6 DC A 5 2.997 3.135 8.539 1.00 0.00 C ATOM 0 H5' DC A 5 -0.090 6.457 5.237 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.496 5.923 5.758 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.120 4.545 6.343 1.00 0.00 H new ATOM 0 H3' DC A 5 0.034 6.789 7.752 1.00 0.00 H new ATOM 0 H2' DC A 5 1.500 5.456 9.094 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.020 5.087 9.956 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.294 2.981 8.731 1.00 0.00 H new ATOM 0 H41 DC A 5 5.876 1.982 10.951 1.00 0.00 H new ATOM 0 H42 DC A 5 4.747 1.463 12.207 1.00 0.00 H new ATOM 0 H5 DC A 5 5.094 2.897 8.813 1.00 0.00 H new ATOM 0 H6 DC A 5 3.099 3.598 7.569 1.00 0.00 H new ATOM 154 P DC A 6 -2.672 6.890 7.572 1.00 0.00 P ATOM 155 OP1 DC A 6 -3.868 6.127 7.158 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.950 7.518 6.448 1.00 0.00 O ATOM 157 O5' DC A 6 -3.031 8.023 8.669 1.00 0.00 O ATOM 158 C5' DC A 6 -4.275 8.092 9.362 1.00 0.00 C ATOM 159 C4' DC A 6 -4.451 7.087 10.513 1.00 0.00 C ATOM 160 O4' DC A 6 -4.580 5.770 9.997 1.00 0.00 O ATOM 161 C3' DC A 6 -3.316 7.082 11.553 1.00 0.00 C ATOM 162 O3' DC A 6 -3.699 7.536 12.862 1.00 0.00 O ATOM 163 C2' DC A 6 -2.828 5.640 11.506 1.00 0.00 C ATOM 164 C1' DC A 6 -4.037 4.907 10.958 1.00 0.00 C ATOM 165 N1 DC A 6 -3.670 3.559 10.481 1.00 0.00 N ATOM 166 C2 DC A 6 -3.532 2.558 11.447 1.00 0.00 C ATOM 167 O2 DC A 6 -3.821 2.741 12.641 1.00 0.00 O ATOM 168 N3 DC A 6 -3.069 1.338 11.099 1.00 0.00 N ATOM 169 C4 DC A 6 -2.809 1.098 9.817 1.00 0.00 C ATOM 170 N4 DC A 6 -2.475 -0.135 9.540 1.00 0.00 N ATOM 171 C5 DC A 6 -2.959 2.074 8.786 1.00 0.00 C ATOM 172 C6 DC A 6 -3.390 3.305 9.161 1.00 0.00 C ATOM 0 H5' DC A 6 -5.080 7.939 8.643 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.392 9.099 9.762 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.353 7.415 11.030 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.532 7.802 11.319 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.957 5.526 10.861 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.544 5.275 12.493 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.799 4.692 11.707 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.260 -0.402 8.579 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.430 -0.831 10.285 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.739 1.843 7.754 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.513 4.083 8.422 1.00 0.00 H new ATOM 184 P DT A 7 -4.714 6.799 13.907 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.776 6.054 13.193 1.00 0.00 O ATOM 186 OP2 DT A 7 -5.068 7.721 14.997 1.00 0.00 O ATOM 187 O5' DT A 7 -3.857 5.601 14.543 1.00 0.00 O ATOM 188 C5' DT A 7 -2.946 5.794 15.604 1.00 0.00 C ATOM 189 C4' DT A 7 -1.938 4.656 15.530 1.00 0.00 C ATOM 190 O4' DT A 7 -1.043 4.905 14.452 1.00 0.00 O ATOM 191 C3' DT A 7 -1.103 4.522 16.812 1.00 0.00 C ATOM 192 O3' DT A 7 -1.100 3.198 17.371 1.00 0.00 O ATOM 193 C2' DT A 7 0.264 5.015 16.352 1.00 0.00 C ATOM 194 C1' DT A 7 0.260 4.591 14.887 1.00 0.00 C ATOM 195 N1 DT A 7 1.323 5.193 14.042 1.00 0.00 N ATOM 196 C2 DT A 7 2.521 4.478 13.958 1.00 0.00 C ATOM 197 O2 DT A 7 2.869 3.653 14.802 1.00 0.00 O ATOM 198 N3 DT A 7 3.323 4.745 12.870 1.00 0.00 N ATOM 199 C4 DT A 7 3.095 5.728 11.925 1.00 0.00 C ATOM 200 O4 DT A 7 3.875 5.831 10.985 1.00 0.00 O ATOM 201 C5 DT A 7 1.917 6.559 12.180 1.00 0.00 C ATOM 202 C7 DT A 7 1.577 7.732 11.274 1.00 0.00 C ATOM 203 C6 DT A 7 1.086 6.275 13.217 1.00 0.00 C ATOM 0 H5' DT A 7 -3.463 5.790 16.563 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.447 6.759 15.515 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.502 3.733 15.391 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.501 5.094 17.650 1.00 0.00 H new ATOM 0 H2' DT A 7 0.372 6.094 16.467 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.077 4.552 16.911 1.00 0.00 H new ATOM 0 H1' DT A 7 0.501 3.532 14.790 1.00 0.00 H new ATOM 0 H3 DT A 7 4.156 4.168 12.752 1.00 0.00 H new ATOM 0 H71 DT A 7 0.497 7.880 11.260 1.00 0.00 H new ATOM 0 H72 DT A 7 2.062 8.634 11.649 1.00 0.00 H new ATOM 0 H73 DT A 7 1.928 7.525 10.263 1.00 0.00 H new ATOM 0 H6 DT A 7 0.228 6.905 13.399 1.00 0.00 H new ATOM 216 P DG A 8 -0.598 1.851 16.612 1.00 0.00 P ATOM 217 OP1 DG A 8 0.888 1.886 16.568 1.00 0.00 O ATOM 218 OP2 DG A 8 -1.358 1.710 15.348 1.00 0.00 O ATOM 219 O5' DG A 8 -1.078 0.633 17.546 1.00 0.00 O ATOM 220 C5' DG A 8 -0.264 0.073 18.567 1.00 0.00 C ATOM 221 C4' DG A 8 -0.561 -1.432 18.659 1.00 0.00 C ATOM 222 O4' DG A 8 -0.482 -2.043 17.379 1.00 0.00 O ATOM 223 C3' DG A 8 0.420 -2.218 19.547 1.00 0.00 C ATOM 224 O3' DG A 8 -0.262 -2.958 20.542 1.00 0.00 O ATOM 225 C2' DG A 8 1.113 -3.188 18.575 1.00 0.00 C ATOM 226 C1' DG A 8 0.807 -2.594 17.201 1.00 0.00 C ATOM 227 N9 DG A 8 1.795 -1.603 16.700 1.00 0.00 N ATOM 228 C8 DG A 8 2.991 -1.207 17.258 1.00 0.00 C ATOM 229 N7 DG A 8 3.682 -0.379 16.527 1.00 0.00 N ATOM 230 C5 DG A 8 2.913 -0.253 15.373 1.00 0.00 C ATOM 231 C6 DG A 8 3.147 0.524 14.195 1.00 0.00 C ATOM 232 O6 DG A 8 4.145 1.169 13.882 1.00 0.00 O ATOM 233 N1 DG A 8 2.050 0.593 13.375 1.00 0.00 N ATOM 234 C2 DG A 8 0.894 -0.089 13.581 1.00 0.00 C ATOM 235 N2 DG A 8 -0.044 0.125 12.686 1.00 0.00 N ATOM 236 N3 DG A 8 0.692 -0.938 14.591 1.00 0.00 N ATOM 237 C4 DG A 8 1.726 -0.942 15.490 1.00 0.00 C ATOM 0 H5' DG A 8 -0.467 0.558 19.522 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.790 0.238 18.344 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.560 -1.475 19.092 1.00 0.00 H new ATOM 0 H3' DG A 8 1.110 -1.555 20.069 1.00 0.00 H new ATOM 0 H2' DG A 8 2.186 -3.242 18.759 1.00 0.00 H new ATOM 0 H2'' DG A 8 0.721 -4.201 18.671 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.388 -3.448 21.088 1.00 0.00 H new ATOM 0 H1' DG A 8 0.861 -3.352 16.420 1.00 0.00 H new ATOM 0 H8 DG A 8 3.328 -1.555 18.223 1.00 0.00 H new ATOM 0 H1 DG A 8 2.106 1.197 12.555 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.944 -0.349 12.767 1.00 0.00 H new ATOM 0 H22 DG A 8 0.128 0.765 11.910 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -1.563 -2.232 1.267 1.00 0.00 NA HETATM 252 NA NA A 102 -5.351 3.962 13.885 1.00 0.00 NA HETATM 253 NA NA A 103 -4.538 -10.131 14.130 1.00 0.00 NA HETATM 254 NA NA A 104 -2.073 -6.011 4.766 1.00 0.00 NA HETATM 255 NA NA A 105 3.056 2.171 16.491 1.00 0.00 NA HETATM 256 NA NA A 106 -3.144 6.182 4.994 1.00 0.00 NA HETATM 257 NA NA A 107 -2.238 1.015 13.456 1.00 0.00 NA