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 1.485 -7.706 16.634 1.00 0.00 O ATOM 2 C5' DC A 1 0.162 -7.477 17.100 1.00 0.00 C ATOM 3 C4' DC A 1 -0.719 -6.771 16.056 1.00 0.00 C ATOM 4 O4' DC A 1 -0.171 -5.491 15.773 1.00 0.00 O ATOM 5 C3' DC A 1 -0.828 -7.547 14.736 1.00 0.00 C ATOM 6 O3' DC A 1 -2.179 -7.545 14.294 1.00 0.00 O ATOM 7 C2' DC A 1 0.088 -6.764 13.805 1.00 0.00 C ATOM 8 C1' DC A 1 0.022 -5.353 14.378 1.00 0.00 C ATOM 9 N1 DC A 1 1.256 -4.591 14.059 1.00 0.00 N ATOM 10 C2 DC A 1 1.285 -3.813 12.898 1.00 0.00 C ATOM 11 O2 DC A 1 0.306 -3.746 12.160 1.00 0.00 O ATOM 12 N3 DC A 1 2.402 -3.115 12.563 1.00 0.00 N ATOM 13 C4 DC A 1 3.461 -3.184 13.351 1.00 0.00 C ATOM 14 N4 DC A 1 4.512 -2.492 12.971 1.00 0.00 N ATOM 15 C5 DC A 1 3.482 -3.966 14.551 1.00 0.00 C ATOM 16 C6 DC A 1 2.367 -4.673 14.859 1.00 0.00 C ATOM 0 H5' DC A 1 0.200 -6.873 18.006 1.00 0.00 H new ATOM 0 H5'' DC A 1 -0.294 -8.429 17.370 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.719 -6.699 16.484 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.542 -8.597 14.800 1.00 0.00 H new ATOM 0 H2' DC A 1 1.105 -7.157 13.813 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.259 -6.798 12.772 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.005 -8.155 17.333 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.799 -4.786 13.939 1.00 0.00 H new ATOM 0 H41 DC A 1 5.361 -2.503 13.536 1.00 0.00 H new ATOM 0 H42 DC A 1 4.478 -1.944 12.111 1.00 0.00 H new ATOM 0 H5 DC A 1 4.354 -3.991 15.187 1.00 0.00 H new ATOM 0 H6 DC A 1 2.354 -5.302 15.737 1.00 0.00 H new ATOM 29 P DC A 2 -2.699 -8.520 13.126 1.00 0.00 P ATOM 30 OP1 DC A 2 -4.125 -8.811 13.375 1.00 0.00 O ATOM 31 OP2 DC A 2 -1.849 -9.728 13.076 1.00 0.00 O ATOM 32 O5' DC A 2 -2.558 -7.694 11.756 1.00 0.00 O ATOM 33 C5' DC A 2 -3.374 -7.970 10.625 1.00 0.00 C ATOM 34 C4' DC A 2 -3.512 -6.758 9.687 1.00 0.00 C ATOM 35 O4' DC A 2 -4.053 -5.668 10.427 1.00 0.00 O ATOM 36 C3' DC A 2 -2.190 -6.277 9.073 1.00 0.00 C ATOM 37 O3' DC A 2 -2.469 -5.699 7.807 1.00 0.00 O ATOM 38 C2' DC A 2 -1.773 -5.187 10.052 1.00 0.00 C ATOM 39 C1' DC A 2 -3.138 -4.585 10.383 1.00 0.00 C ATOM 40 N1 DC A 2 -3.110 -3.806 11.649 1.00 0.00 N ATOM 41 C2 DC A 2 -2.798 -2.445 11.575 1.00 0.00 C ATOM 42 O2 DC A 2 -2.649 -1.891 10.484 1.00 0.00 O ATOM 43 N3 DC A 2 -2.621 -1.717 12.712 1.00 0.00 N ATOM 44 C4 DC A 2 -2.796 -2.310 13.883 1.00 0.00 C ATOM 45 N4 DC A 2 -2.560 -1.567 14.935 1.00 0.00 N ATOM 46 C5 DC A 2 -3.141 -3.691 14.016 1.00 0.00 C ATOM 47 C6 DC A 2 -3.288 -4.410 12.871 1.00 0.00 C ATOM 0 H5' DC A 2 -4.364 -8.279 10.962 1.00 0.00 H new ATOM 0 H5'' DC A 2 -2.950 -8.808 10.071 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.153 -7.085 8.868 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.438 -7.053 8.928 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.271 -5.588 10.932 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.096 -4.461 9.602 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.442 -3.864 9.625 1.00 0.00 H new ATOM 0 H41 DC A 2 -2.674 -1.957 15.871 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.262 -0.598 14.819 1.00 0.00 H new ATOM 0 H5 DC A 2 -3.279 -4.145 14.986 1.00 0.00 H new ATOM 0 H6 DC A 2 -3.545 -5.458 12.922 1.00 0.00 H new ATOM 59 P DT A 3 -1.444 -5.743 6.574 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.049 -5.019 5.436 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.983 -7.126 6.328 1.00 0.00 O ATOM 62 O5' DT A 3 -0.108 -4.952 6.984 1.00 0.00 O ATOM 63 C5' DT A 3 0.017 -3.543 6.862 1.00 0.00 C ATOM 64 C4' DT A 3 1.485 -3.110 6.782 1.00 0.00 C ATOM 65 O4' DT A 3 2.118 -3.170 8.053 1.00 0.00 O ATOM 66 C3' DT A 3 2.350 -3.909 5.808 1.00 0.00 C ATOM 67 O3' DT A 3 2.395 -3.371 4.493 1.00 0.00 O ATOM 68 C2' DT A 3 3.728 -3.850 6.461 1.00 0.00 C ATOM 69 C1' DT A 3 3.454 -3.644 7.954 1.00 0.00 C ATOM 70 N1 DT A 3 3.611 -4.872 8.790 1.00 0.00 N ATOM 71 C2 DT A 3 4.875 -5.114 9.342 1.00 0.00 C ATOM 72 O2 DT A 3 5.871 -4.450 9.079 1.00 0.00 O ATOM 73 N3 DT A 3 4.983 -6.167 10.223 1.00 0.00 N ATOM 74 C4 DT A 3 3.959 -7.001 10.611 1.00 0.00 C ATOM 75 O4 DT A 3 4.201 -7.887 11.422 1.00 0.00 O ATOM 76 C5 DT A 3 2.670 -6.711 9.992 1.00 0.00 C ATOM 77 C7 DT A 3 1.459 -7.544 10.360 1.00 0.00 C ATOM 78 C6 DT A 3 2.534 -5.673 9.121 1.00 0.00 C ATOM 0 H5' DT A 3 -0.459 -3.060 7.715 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.511 -3.207 5.970 1.00 0.00 H new ATOM 0 H4' DT A 3 1.420 -2.088 6.409 1.00 0.00 H new ATOM 0 H3' DT A 3 1.956 -4.914 5.658 1.00 0.00 H new ATOM 0 H2' DT A 3 4.287 -4.769 6.286 1.00 0.00 H new ATOM 0 H2'' DT A 3 4.323 -3.033 6.053 1.00 0.00 H new ATOM 0 H1' DT A 3 4.193 -2.943 8.343 1.00 0.00 H new ATOM 0 H3 DT A 3 5.904 -6.345 10.624 1.00 0.00 H new ATOM 0 H71 DT A 3 0.559 -6.936 10.272 1.00 0.00 H new ATOM 0 H72 DT A 3 1.387 -8.398 9.687 1.00 0.00 H new ATOM 0 H73 DT A 3 1.559 -7.898 11.386 1.00 0.00 H new ATOM 0 H6 DT A 3 1.568 -5.472 8.681 1.00 0.00 H new ATOM 91 P DG A 4 1.204 -3.576 3.419 1.00 0.00 P ATOM 92 OP1 DG A 4 0.467 -4.830 3.733 1.00 0.00 O ATOM 93 OP2 DG A 4 1.726 -3.378 2.059 1.00 0.00 O ATOM 94 O5' DG A 4 0.126 -2.407 3.701 1.00 0.00 O ATOM 95 C5' DG A 4 0.348 -1.067 3.275 1.00 0.00 C ATOM 96 C4' DG A 4 -0.280 -0.074 4.277 1.00 0.00 C ATOM 97 O4' DG A 4 0.309 -0.297 5.544 1.00 0.00 O ATOM 98 C3' DG A 4 -0.091 1.420 3.967 1.00 0.00 C ATOM 99 O3' DG A 4 -1.252 2.114 4.432 1.00 0.00 O ATOM 100 C2' DG A 4 1.135 1.799 4.824 1.00 0.00 C ATOM 101 C1' DG A 4 0.893 0.896 6.030 1.00 0.00 C ATOM 102 N9 DG A 4 2.069 0.570 6.876 1.00 0.00 N ATOM 103 C8 DG A 4 3.418 0.637 6.623 1.00 0.00 C ATOM 104 N7 DG A 4 4.171 0.233 7.614 1.00 0.00 N ATOM 105 C5 DG A 4 3.256 -0.186 8.583 1.00 0.00 C ATOM 106 C6 DG A 4 3.429 -0.835 9.860 1.00 0.00 C ATOM 107 O6 DG A 4 4.447 -1.116 10.491 1.00 0.00 O ATOM 108 N1 DG A 4 2.240 -1.264 10.407 1.00 0.00 N ATOM 109 C2 DG A 4 1.028 -1.083 9.823 1.00 0.00 C ATOM 110 N2 DG A 4 0.041 -1.774 10.318 1.00 0.00 N ATOM 111 N3 DG A 4 0.807 -0.362 8.731 1.00 0.00 N ATOM 112 C4 DG A 4 1.971 0.017 8.128 1.00 0.00 C ATOM 0 H5' DG A 4 -0.083 -0.917 2.285 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.418 -0.879 3.188 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.351 -0.268 4.226 1.00 0.00 H new ATOM 0 H3' DG A 4 0.046 1.655 2.911 1.00 0.00 H new ATOM 0 H2' DG A 4 2.079 1.583 4.323 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.149 2.856 5.089 1.00 0.00 H new ATOM 0 H1' DG A 4 0.250 1.460 6.705 1.00 0.00 H new ATOM 0 H8 DG A 4 3.822 0.993 5.687 1.00 0.00 H new ATOM 0 H1 DG A 4 2.272 -1.747 11.305 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.895 -1.682 9.923 1.00 0.00 H new ATOM 0 H22 DG A 4 0.204 -2.407 11.101 1.00 0.00 H new ATOM 124 P DC A 5 -1.667 3.565 3.856 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.907 4.026 4.541 1.00 0.00 O ATOM 126 OP2 DC A 5 -1.630 3.498 2.383 1.00 0.00 O ATOM 127 O5' DC A 5 -0.447 4.499 4.354 1.00 0.00 O ATOM 128 C5' DC A 5 -0.534 5.388 5.461 1.00 0.00 C ATOM 129 C4' DC A 5 -0.938 4.729 6.794 1.00 0.00 C ATOM 130 O4' DC A 5 0.009 3.762 7.219 1.00 0.00 O ATOM 131 C3' DC A 5 -1.077 5.745 7.943 1.00 0.00 C ATOM 132 O3' DC A 5 -2.425 5.810 8.381 1.00 0.00 O ATOM 133 C2' DC A 5 -0.192 5.161 9.027 1.00 0.00 C ATOM 134 C1' DC A 5 -0.052 3.705 8.626 1.00 0.00 C ATOM 135 N1 DC A 5 1.185 3.166 9.234 1.00 0.00 N ATOM 136 C2 DC A 5 1.110 2.592 10.507 1.00 0.00 C ATOM 137 O2 DC A 5 0.034 2.327 11.058 1.00 0.00 O ATOM 138 N3 DC A 5 2.250 2.316 11.185 1.00 0.00 N ATOM 139 C4 DC A 5 3.423 2.583 10.637 1.00 0.00 C ATOM 140 N4 DC A 5 4.477 2.297 11.361 1.00 0.00 N ATOM 141 C5 DC A 5 3.552 3.169 9.347 1.00 0.00 C ATOM 142 C6 DC A 5 2.409 3.448 8.675 1.00 0.00 C ATOM 0 H5' DC A 5 -1.257 6.169 5.225 1.00 0.00 H new ATOM 0 H5'' DC A 5 0.431 5.877 5.592 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.901 4.263 6.587 1.00 0.00 H new ATOM 0 H3' DC A 5 -0.796 6.760 7.661 1.00 0.00 H new ATOM 0 H2' DC A 5 0.776 5.661 9.067 1.00 0.00 H new ATOM 0 H2'' DC A 5 -0.645 5.264 10.013 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.859 3.052 8.958 1.00 0.00 H new ATOM 0 H41 DC A 5 5.412 2.479 10.995 1.00 0.00 H new ATOM 0 H42 DC A 5 4.363 1.892 12.290 1.00 0.00 H new ATOM 0 H5 DC A 5 4.521 3.383 8.921 1.00 0.00 H new ATOM 0 H6 DC A 5 2.460 3.895 7.693 1.00 0.00 H new ATOM 154 P DC A 6 -3.435 6.906 7.776 1.00 0.00 P ATOM 155 OP1 DC A 6 -4.760 6.272 7.651 1.00 0.00 O ATOM 156 OP2 DC A 6 -2.862 7.348 6.491 1.00 0.00 O ATOM 157 O5' DC A 6 -3.417 8.126 8.840 1.00 0.00 O ATOM 158 C5' DC A 6 -4.301 8.257 9.954 1.00 0.00 C ATOM 159 C4' DC A 6 -4.155 7.243 11.105 1.00 0.00 C ATOM 160 O4' DC A 6 -4.808 6.033 10.776 1.00 0.00 O ATOM 161 C3' DC A 6 -2.717 6.859 11.492 1.00 0.00 C ATOM 162 O3' DC A 6 -1.974 7.645 12.424 1.00 0.00 O ATOM 163 C2' DC A 6 -2.881 5.429 11.982 1.00 0.00 C ATOM 164 C1' DC A 6 -4.298 4.999 11.592 1.00 0.00 C ATOM 165 N1 DC A 6 -4.256 3.687 10.883 1.00 0.00 N ATOM 166 C2 DC A 6 -3.764 2.587 11.589 1.00 0.00 C ATOM 167 O2 DC A 6 -3.604 2.627 12.807 1.00 0.00 O ATOM 168 N3 DC A 6 -3.310 1.493 10.935 1.00 0.00 N ATOM 169 C4 DC A 6 -3.441 1.444 9.618 1.00 0.00 C ATOM 170 N4 DC A 6 -3.033 0.357 9.022 1.00 0.00 N ATOM 171 C5 DC A 6 -4.017 2.496 8.851 1.00 0.00 C ATOM 172 C6 DC A 6 -4.422 3.602 9.524 1.00 0.00 C ATOM 0 H5' DC A 6 -5.323 8.196 9.580 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.172 9.257 10.369 1.00 0.00 H new ATOM 0 H4' DC A 6 -4.596 7.765 11.954 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.087 7.028 10.619 1.00 0.00 H new ATOM 0 H2' DC A 6 -2.137 4.775 11.527 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.740 5.370 13.061 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.942 4.854 12.459 1.00 0.00 H new ATOM 0 H41 DC A 6 -3.112 0.270 8.009 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.635 -0.406 9.569 1.00 0.00 H new ATOM 0 H5 DC A 6 -4.127 2.417 7.780 1.00 0.00 H new ATOM 0 H6 DC A 6 -4.878 4.420 8.987 1.00 0.00 H new ATOM 184 P DT A 7 -2.522 8.258 13.811 1.00 0.00 P ATOM 185 OP1 DT A 7 -3.684 9.115 13.500 1.00 0.00 O ATOM 186 OP2 DT A 7 -1.391 9.010 14.398 1.00 0.00 O ATOM 187 O5' DT A 7 -2.983 7.100 14.848 1.00 0.00 O ATOM 188 C5' DT A 7 -2.128 6.603 15.876 1.00 0.00 C ATOM 189 C4' DT A 7 -1.363 5.323 15.513 1.00 0.00 C ATOM 190 O4' DT A 7 -0.587 5.504 14.342 1.00 0.00 O ATOM 191 C3' DT A 7 -0.405 4.950 16.656 1.00 0.00 C ATOM 192 O3' DT A 7 -0.510 3.585 17.089 1.00 0.00 O ATOM 193 C2' DT A 7 0.959 5.326 16.082 1.00 0.00 C ATOM 194 C1' DT A 7 0.735 5.078 14.592 1.00 0.00 C ATOM 195 N1 DT A 7 1.707 5.720 13.677 1.00 0.00 N ATOM 196 C2 DT A 7 2.901 5.031 13.452 1.00 0.00 C ATOM 197 O2 DT A 7 3.322 4.143 14.194 1.00 0.00 O ATOM 198 N3 DT A 7 3.607 5.376 12.320 1.00 0.00 N ATOM 199 C4 DT A 7 3.229 6.328 11.396 1.00 0.00 C ATOM 200 O4 DT A 7 3.910 6.458 10.386 1.00 0.00 O ATOM 201 C5 DT A 7 2.025 7.081 11.747 1.00 0.00 C ATOM 202 C7 DT A 7 1.503 8.181 10.838 1.00 0.00 C ATOM 203 C6 DT A 7 1.324 6.773 12.869 1.00 0.00 C ATOM 0 H5' DT A 7 -2.727 6.412 16.766 1.00 0.00 H new ATOM 0 H5'' DT A 7 -1.408 7.378 16.137 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.099 4.536 15.345 1.00 0.00 H new ATOM 0 H3' DT A 7 -0.629 5.474 17.585 1.00 0.00 H new ATOM 0 H2' DT A 7 1.221 6.363 16.291 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.760 4.707 16.486 1.00 0.00 H new ATOM 0 H1' DT A 7 0.893 4.021 14.379 1.00 0.00 H new ATOM 0 H3 DT A 7 4.485 4.885 12.151 1.00 0.00 H new ATOM 0 H71 DT A 7 0.420 8.250 10.935 1.00 0.00 H new ATOM 0 H72 DT A 7 1.954 9.132 11.121 1.00 0.00 H new ATOM 0 H73 DT A 7 1.760 7.951 9.804 1.00 0.00 H new ATOM 0 H6 DT A 7 0.456 7.359 13.133 1.00 0.00 H new ATOM 216 P DG A 8 -0.098 2.280 16.215 1.00 0.00 P ATOM 217 OP1 DG A 8 1.382 2.162 16.246 1.00 0.00 O ATOM 218 OP2 DG A 8 -0.759 2.377 14.895 1.00 0.00 O ATOM 219 O5' DG A 8 -0.753 1.021 16.980 1.00 0.00 O ATOM 220 C5' DG A 8 -0.168 0.425 18.129 1.00 0.00 C ATOM 221 C4' DG A 8 -0.778 -0.973 18.377 1.00 0.00 C ATOM 222 O4' DG A 8 -0.831 -1.748 17.188 1.00 0.00 O ATOM 223 C3' DG A 8 0.030 -1.825 19.377 1.00 0.00 C ATOM 224 O3' DG A 8 -0.784 -2.338 20.419 1.00 0.00 O ATOM 225 C2' DG A 8 0.543 -3.005 18.525 1.00 0.00 C ATOM 226 C1' DG A 8 0.345 -2.530 17.092 1.00 0.00 C ATOM 227 N9 DG A 8 1.481 -1.758 16.526 1.00 0.00 N ATOM 228 C8 DG A 8 2.742 -1.524 17.033 1.00 0.00 C ATOM 229 N7 DG A 8 3.478 -0.733 16.305 1.00 0.00 N ATOM 230 C5 DG A 8 2.662 -0.455 15.208 1.00 0.00 C ATOM 231 C6 DG A 8 2.873 0.395 14.077 1.00 0.00 C ATOM 232 O6 DG A 8 3.838 1.119 13.830 1.00 0.00 O ATOM 233 N1 DG A 8 1.790 0.460 13.231 1.00 0.00 N ATOM 234 C2 DG A 8 0.623 -0.208 13.431 1.00 0.00 C ATOM 235 N2 DG A 8 -0.338 0.002 12.560 1.00 0.00 N ATOM 236 N3 DG A 8 0.398 -1.023 14.454 1.00 0.00 N ATOM 237 C4 DG A 8 1.447 -1.091 15.326 1.00 0.00 C ATOM 0 H5' DG A 8 -0.331 1.060 19.000 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.910 0.340 17.994 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.771 -0.755 18.770 1.00 0.00 H new ATOM 0 H3' DG A 8 0.814 -1.237 19.854 1.00 0.00 H new ATOM 0 H2' DG A 8 1.590 -3.223 18.733 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.019 -3.917 18.725 1.00 0.00 H new ATOM 0 HO3' DG A 8 -0.235 -2.873 21.030 1.00 0.00 H new ATOM 0 H1' DG A 8 0.274 -3.369 16.399 1.00 0.00 H new ATOM 0 H8 DG A 8 3.091 -1.960 17.957 1.00 0.00 H new ATOM 0 H1 DG A 8 1.868 1.047 12.400 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.234 -0.475 12.664 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.188 0.642 11.780 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -1.639 -3.920 3.630 1.00 0.00 NA HETATM 252 NA NA A 102 -2.490 10.942 14.064 1.00 0.00 NA HETATM 253 NA NA A 103 -3.654 -11.022 13.508 1.00 0.00 NA HETATM 254 NA NA A 104 0.407 -6.833 4.648 1.00 0.00 NA HETATM 255 NA NA A 105 3.474 2.472 15.696 1.00 0.00 NA HETATM 256 NA NA A 106 -4.029 5.708 5.397 1.00 0.00 NA HETATM 257 NA NA A 107 -1.433 2.103 12.860 1.00 0.00 NA