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 -2.138 -8.111 17.205 1.00 0.00 O ATOM 2 C5' DC A 1 -0.957 -7.325 17.190 1.00 0.00 C ATOM 3 C4' DC A 1 -0.974 -6.470 15.924 1.00 0.00 C ATOM 4 O4' DC A 1 0.155 -5.636 15.767 1.00 0.00 O ATOM 5 C3' DC A 1 -1.025 -7.345 14.670 1.00 0.00 C ATOM 6 O3' DC A 1 -2.396 -7.521 14.342 1.00 0.00 O ATOM 7 C2' DC A 1 -0.155 -6.562 13.678 1.00 0.00 C ATOM 8 C1' DC A 1 0.161 -5.254 14.401 1.00 0.00 C ATOM 9 N1 DC A 1 1.463 -4.664 13.980 1.00 0.00 N ATOM 10 C2 DC A 1 1.492 -3.759 12.909 1.00 0.00 C ATOM 11 O2 DC A 1 0.474 -3.479 12.280 1.00 0.00 O ATOM 12 N3 DC A 1 2.660 -3.164 12.545 1.00 0.00 N ATOM 13 C4 DC A 1 3.763 -3.440 13.218 1.00 0.00 C ATOM 14 N4 DC A 1 4.855 -2.829 12.821 1.00 0.00 N ATOM 15 C5 DC A 1 3.787 -4.361 14.312 1.00 0.00 C ATOM 16 C6 DC A 1 2.625 -4.972 14.645 1.00 0.00 C ATOM 0 H5' DC A 1 -0.074 -7.964 17.206 1.00 0.00 H new ATOM 0 H5'' DC A 1 -0.909 -6.692 18.076 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.863 -5.851 16.041 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.638 -8.362 14.731 1.00 0.00 H new ATOM 0 H2' DC A 1 0.755 -7.109 13.430 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.684 -6.381 12.742 1.00 0.00 H new ATOM 0 HO5' DC A 1 -2.148 -8.671 18.009 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.556 -4.464 14.177 1.00 0.00 H new ATOM 0 H41 DC A 1 5.739 -3.001 13.301 1.00 0.00 H new ATOM 0 H42 DC A 1 4.820 -2.183 12.033 1.00 0.00 H new ATOM 0 H5 DC A 1 4.700 -4.562 14.853 1.00 0.00 H new ATOM 0 H6 DC A 1 2.612 -5.705 15.438 1.00 0.00 H new ATOM 29 P DC A 2 -2.884 -8.232 12.985 1.00 0.00 P ATOM 30 OP1 DC A 2 -4.189 -8.877 13.226 1.00 0.00 O ATOM 31 OP2 DC A 2 -1.837 -9.151 12.493 1.00 0.00 O ATOM 32 O5' DC A 2 -3.063 -7.017 11.961 1.00 0.00 O ATOM 33 C5' DC A 2 -3.897 -7.094 10.816 1.00 0.00 C ATOM 34 C4' DC A 2 -3.956 -5.733 10.103 1.00 0.00 C ATOM 35 O4' DC A 2 -4.440 -4.743 11.012 1.00 0.00 O ATOM 36 C3' DC A 2 -2.572 -5.288 9.615 1.00 0.00 C ATOM 37 O3' DC A 2 -2.671 -4.596 8.382 1.00 0.00 O ATOM 38 C2' DC A 2 -2.134 -4.327 10.703 1.00 0.00 C ATOM 39 C1' DC A 2 -3.450 -3.741 11.214 1.00 0.00 C ATOM 40 N1 DC A 2 -3.341 -3.288 12.640 1.00 0.00 N ATOM 41 C2 DC A 2 -2.627 -2.118 12.917 1.00 0.00 C ATOM 42 O2 DC A 2 -2.034 -1.516 12.030 1.00 0.00 O ATOM 43 N3 DC A 2 -2.555 -1.601 14.171 1.00 0.00 N ATOM 44 C4 DC A 2 -3.141 -2.268 15.153 1.00 0.00 C ATOM 45 N4 DC A 2 -2.997 -1.769 16.356 1.00 0.00 N ATOM 46 C5 DC A 2 -3.853 -3.491 14.947 1.00 0.00 C ATOM 47 C6 DC A 2 -3.925 -3.975 13.678 1.00 0.00 C ATOM 0 H5' DC A 2 -4.901 -7.402 11.109 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.518 -7.854 10.132 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.618 -5.841 9.244 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.888 -6.120 9.449 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.589 -4.840 11.495 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.475 -3.552 10.312 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.724 -2.838 10.669 1.00 0.00 H new ATOM 0 H41 DC A 2 -3.424 -2.236 17.156 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.458 -0.914 16.492 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.318 -4.012 15.771 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.443 -4.903 13.485 1.00 0.00 H new ATOM 59 P DT A 3 -1.868 -5.075 7.071 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.418 -4.414 5.871 1.00 0.00 O ATOM 61 OP2 DT A 3 -1.800 -6.545 7.004 1.00 0.00 O ATOM 62 O5' DT A 3 -0.342 -4.590 7.200 1.00 0.00 O ATOM 63 C5' DT A 3 0.040 -3.259 6.896 1.00 0.00 C ATOM 64 C4' DT A 3 1.558 -3.083 6.755 1.00 0.00 C ATOM 65 O4' DT A 3 2.212 -3.238 8.010 1.00 0.00 O ATOM 66 C3' DT A 3 2.275 -4.000 5.761 1.00 0.00 C ATOM 67 O3' DT A 3 2.386 -3.502 4.430 1.00 0.00 O ATOM 68 C2' DT A 3 3.666 -4.132 6.375 1.00 0.00 C ATOM 69 C1' DT A 3 3.463 -3.896 7.875 1.00 0.00 C ATOM 70 N1 DT A 3 3.481 -5.154 8.675 1.00 0.00 N ATOM 71 C2 DT A 3 4.728 -5.612 9.119 1.00 0.00 C ATOM 72 O2 DT A 3 5.793 -5.093 8.800 1.00 0.00 O ATOM 73 N3 DT A 3 4.731 -6.709 9.952 1.00 0.00 N ATOM 74 C4 DT A 3 3.619 -7.406 10.373 1.00 0.00 C ATOM 75 O4 DT A 3 3.777 -8.351 11.138 1.00 0.00 O ATOM 76 C5 DT A 3 2.352 -6.909 9.840 1.00 0.00 C ATOM 77 C7 DT A 3 1.054 -7.605 10.204 1.00 0.00 C ATOM 78 C6 DT A 3 2.321 -5.818 9.029 1.00 0.00 C ATOM 0 H5' DT A 3 -0.325 -2.595 7.680 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.443 -2.952 5.968 1.00 0.00 H new ATOM 0 H4' DT A 3 1.633 -2.071 6.356 1.00 0.00 H new ATOM 0 H3' DT A 3 1.715 -4.927 5.634 1.00 0.00 H new ATOM 0 H2' DT A 3 4.089 -5.118 6.185 1.00 0.00 H new ATOM 0 H2'' DT A 3 4.355 -3.402 5.951 1.00 0.00 H new ATOM 0 H1' DT A 3 4.287 -3.298 8.264 1.00 0.00 H new ATOM 0 H3 DT A 3 5.638 -7.035 10.287 1.00 0.00 H new ATOM 0 H71 DT A 3 0.240 -6.880 10.202 1.00 0.00 H new ATOM 0 H72 DT A 3 0.844 -8.388 9.475 1.00 0.00 H new ATOM 0 H73 DT A 3 1.144 -8.047 11.196 1.00 0.00 H new ATOM 0 H6 DT A 3 1.372 -5.463 8.654 1.00 0.00 H new ATOM 91 P DG A 4 1.163 -3.596 3.369 1.00 0.00 P ATOM 92 OP1 DG A 4 0.382 -4.817 3.667 1.00 0.00 O ATOM 93 OP2 DG A 4 1.853 -3.462 2.066 1.00 0.00 O ATOM 94 O5' DG A 4 0.260 -2.299 3.636 1.00 0.00 O ATOM 95 C5' DG A 4 0.644 -1.006 3.193 1.00 0.00 C ATOM 96 C4' DG A 4 0.140 0.049 4.192 1.00 0.00 C ATOM 97 O4' DG A 4 0.730 -0.247 5.442 1.00 0.00 O ATOM 98 C3' DG A 4 0.518 1.498 3.847 1.00 0.00 C ATOM 99 O3' DG A 4 -0.584 2.337 4.168 1.00 0.00 O ATOM 100 C2' DG A 4 1.707 1.792 4.782 1.00 0.00 C ATOM 101 C1' DG A 4 1.359 0.898 5.968 1.00 0.00 C ATOM 102 N9 DG A 4 2.491 0.499 6.832 1.00 0.00 N ATOM 103 C8 DG A 4 3.837 0.477 6.586 1.00 0.00 C ATOM 104 N7 DG A 4 4.559 0.010 7.571 1.00 0.00 N ATOM 105 C5 DG A 4 3.613 -0.339 8.541 1.00 0.00 C ATOM 106 C6 DG A 4 3.734 -0.997 9.817 1.00 0.00 C ATOM 107 O6 DG A 4 4.733 -1.366 10.430 1.00 0.00 O ATOM 108 N1 DG A 4 2.514 -1.307 10.385 1.00 0.00 N ATOM 109 C2 DG A 4 1.318 -1.017 9.806 1.00 0.00 C ATOM 110 N2 DG A 4 0.260 -1.613 10.277 1.00 0.00 N ATOM 111 N3 DG A 4 1.161 -0.322 8.687 1.00 0.00 N ATOM 112 C4 DG A 4 2.348 -0.038 8.085 1.00 0.00 C ATOM 0 H5' DG A 4 0.231 -0.812 2.203 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.729 -0.948 3.103 1.00 0.00 H new ATOM 0 H4' DG A 4 -0.949 -0.003 4.181 1.00 0.00 H new ATOM 0 H3' DG A 4 0.766 1.659 2.798 1.00 0.00 H new ATOM 0 H2' DG A 4 2.664 1.528 4.331 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.765 2.844 5.060 1.00 0.00 H new ATOM 0 H1' DG A 4 0.719 1.479 6.631 1.00 0.00 H new ATOM 0 H8 DG A 4 4.267 0.817 5.656 1.00 0.00 H new ATOM 0 H1 DG A 4 2.510 -1.780 11.289 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.656 -1.423 9.870 1.00 0.00 H new ATOM 0 H22 DG A 4 0.347 -2.270 11.052 1.00 0.00 H new ATOM 124 P DC A 5 -0.718 3.824 3.562 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.083 4.319 3.865 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.245 3.790 2.165 1.00 0.00 O ATOM 127 O5' DC A 5 0.332 4.686 4.434 1.00 0.00 O ATOM 128 C5' DC A 5 -0.019 5.416 5.602 1.00 0.00 C ATOM 129 C4' DC A 5 -0.630 4.572 6.734 1.00 0.00 C ATOM 130 O4' DC A 5 0.332 3.632 7.196 1.00 0.00 O ATOM 131 C3' DC A 5 -1.027 5.435 7.953 1.00 0.00 C ATOM 132 O3' DC A 5 -2.315 5.119 8.455 1.00 0.00 O ATOM 133 C2' DC A 5 -0.013 5.018 9.006 1.00 0.00 C ATOM 134 C1' DC A 5 0.266 3.580 8.605 1.00 0.00 C ATOM 135 N1 DC A 5 1.532 3.120 9.228 1.00 0.00 N ATOM 136 C2 DC A 5 1.471 2.462 10.460 1.00 0.00 C ATOM 137 O2 DC A 5 0.404 2.111 10.962 1.00 0.00 O ATOM 138 N3 DC A 5 2.609 2.196 11.145 1.00 0.00 N ATOM 139 C4 DC A 5 3.775 2.540 10.630 1.00 0.00 C ATOM 140 N4 DC A 5 4.825 2.283 11.368 1.00 0.00 N ATOM 141 C5 DC A 5 3.893 3.210 9.376 1.00 0.00 C ATOM 142 C6 DC A 5 2.747 3.486 8.705 1.00 0.00 C ATOM 0 H5' DC A 5 -0.729 6.196 5.326 1.00 0.00 H new ATOM 0 H5'' DC A 5 0.872 5.916 5.982 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.516 4.088 6.324 1.00 0.00 H new ATOM 0 H3' DC A 5 -1.043 6.494 7.694 1.00 0.00 H new ATOM 0 H2' DC A 5 0.886 5.634 8.976 1.00 0.00 H new ATOM 0 H2'' DC A 5 -0.417 5.091 10.016 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.490 2.869 8.937 1.00 0.00 H new ATOM 0 H41 DC A 5 5.757 2.523 11.030 1.00 0.00 H new ATOM 0 H42 DC A 5 4.711 1.843 12.281 1.00 0.00 H new ATOM 0 H5 DC A 5 4.857 3.487 8.976 1.00 0.00 H new ATOM 0 H6 DC A 5 2.791 3.996 7.754 1.00 0.00 H new ATOM 154 P DC A 6 -3.656 5.375 7.613 1.00 0.00 P ATOM 155 OP1 DC A 6 -4.010 4.112 6.937 1.00 0.00 O ATOM 156 OP2 DC A 6 -3.457 6.522 6.703 1.00 0.00 O ATOM 157 O5' DC A 6 -4.811 5.711 8.672 1.00 0.00 O ATOM 158 C5' DC A 6 -4.876 6.908 9.432 1.00 0.00 C ATOM 159 C4' DC A 6 -4.780 6.667 10.955 1.00 0.00 C ATOM 160 O4' DC A 6 -5.417 5.433 11.300 1.00 0.00 O ATOM 161 C3' DC A 6 -3.336 6.611 11.488 1.00 0.00 C ATOM 162 O3' DC A 6 -3.064 7.418 12.641 1.00 0.00 O ATOM 163 C2' DC A 6 -3.113 5.136 11.747 1.00 0.00 C ATOM 164 C1' DC A 6 -4.511 4.574 11.980 1.00 0.00 C ATOM 165 N1 DC A 6 -4.508 3.174 11.475 1.00 0.00 N ATOM 166 C2 DC A 6 -3.830 2.218 12.240 1.00 0.00 C ATOM 167 O2 DC A 6 -3.569 2.387 13.430 1.00 0.00 O ATOM 168 N3 DC A 6 -3.386 1.068 11.680 1.00 0.00 N ATOM 169 C4 DC A 6 -3.637 0.849 10.400 1.00 0.00 C ATOM 170 N4 DC A 6 -3.163 -0.266 9.911 1.00 0.00 N ATOM 171 C5 DC A 6 -4.387 1.746 9.586 1.00 0.00 C ATOM 172 C6 DC A 6 -4.813 2.896 10.164 1.00 0.00 C ATOM 0 H5' DC A 6 -5.812 7.421 9.210 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.068 7.571 9.124 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.275 7.522 11.414 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.645 7.042 10.764 1.00 0.00 H new ATOM 0 H2' DC A 6 -2.627 4.653 10.899 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.472 4.978 12.614 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.815 4.539 13.026 1.00 0.00 H new ATOM 0 H41 DC A 6 -3.319 -0.500 8.930 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.637 -0.903 10.510 1.00 0.00 H new ATOM 0 H5 DC A 6 -4.607 1.520 8.553 1.00 0.00 H new ATOM 0 H6 DC A 6 -5.397 3.600 9.589 1.00 0.00 H new ATOM 184 P DT A 7 -3.872 7.378 14.050 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.327 7.415 13.807 1.00 0.00 O ATOM 186 OP2 DT A 7 -3.408 8.511 14.878 1.00 0.00 O ATOM 187 O5' DT A 7 -3.548 6.012 14.844 1.00 0.00 O ATOM 188 C5' DT A 7 -2.517 5.922 15.819 1.00 0.00 C ATOM 189 C4' DT A 7 -1.515 4.830 15.468 1.00 0.00 C ATOM 190 O4' DT A 7 -0.785 5.227 14.319 1.00 0.00 O ATOM 191 C3' DT A 7 -0.501 4.656 16.613 1.00 0.00 C ATOM 192 O3' DT A 7 -0.391 3.319 17.118 1.00 0.00 O ATOM 193 C2' DT A 7 0.786 5.200 16.002 1.00 0.00 C ATOM 194 C1' DT A 7 0.572 4.908 14.518 1.00 0.00 C ATOM 195 N1 DT A 7 1.460 5.651 13.589 1.00 0.00 N ATOM 196 C2 DT A 7 2.701 5.073 13.307 1.00 0.00 C ATOM 197 O2 DT A 7 3.216 4.200 14.004 1.00 0.00 O ATOM 198 N3 DT A 7 3.354 5.528 12.184 1.00 0.00 N ATOM 199 C4 DT A 7 2.900 6.515 11.334 1.00 0.00 C ATOM 200 O4 DT A 7 3.548 6.755 10.323 1.00 0.00 O ATOM 201 C5 DT A 7 1.667 7.172 11.763 1.00 0.00 C ATOM 202 C7 DT A 7 1.093 8.323 10.954 1.00 0.00 C ATOM 203 C6 DT A 7 1.003 6.740 12.869 1.00 0.00 C ATOM 0 H5' DT A 7 -2.955 5.716 16.796 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.002 6.880 15.896 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.057 3.900 15.296 1.00 0.00 H new ATOM 0 H3' DT A 7 -0.800 5.185 17.518 1.00 0.00 H new ATOM 0 H2' DT A 7 0.913 6.265 16.195 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.670 4.697 16.395 1.00 0.00 H new ATOM 0 H1' DT A 7 0.826 3.873 14.288 1.00 0.00 H new ATOM 0 H3 DT A 7 4.252 5.098 11.961 1.00 0.00 H new ATOM 0 H71 DT A 7 0.008 8.336 11.059 1.00 0.00 H new ATOM 0 H72 DT A 7 1.504 9.264 11.318 1.00 0.00 H new ATOM 0 H73 DT A 7 1.354 8.195 9.903 1.00 0.00 H new ATOM 0 H6 DT A 7 0.108 7.254 13.189 1.00 0.00 H new ATOM 216 P DG A 8 0.121 2.039 16.269 1.00 0.00 P ATOM 217 OP1 DG A 8 1.606 2.086 16.223 1.00 0.00 O ATOM 218 OP2 DG A 8 -0.630 1.993 14.997 1.00 0.00 O ATOM 219 O5' DG A 8 -0.361 0.755 17.110 1.00 0.00 O ATOM 220 C5' DG A 8 0.387 0.212 18.184 1.00 0.00 C ATOM 221 C4' DG A 8 -0.104 -1.221 18.461 1.00 0.00 C ATOM 222 O4' DG A 8 -0.174 -1.978 17.261 1.00 0.00 O ATOM 223 C3' DG A 8 0.812 -2.017 19.407 1.00 0.00 C ATOM 224 O3' DG A 8 0.087 -2.481 20.530 1.00 0.00 O ATOM 225 C2' DG A 8 1.272 -3.209 18.548 1.00 0.00 C ATOM 226 C1' DG A 8 1.009 -2.739 17.119 1.00 0.00 C ATOM 227 N9 DG A 8 2.105 -1.945 16.503 1.00 0.00 N ATOM 228 C8 DG A 8 3.394 -1.738 16.943 1.00 0.00 C ATOM 229 N7 DG A 8 4.073 -0.881 16.237 1.00 0.00 N ATOM 230 C5 DG A 8 3.188 -0.524 15.220 1.00 0.00 C ATOM 231 C6 DG A 8 3.320 0.429 14.158 1.00 0.00 C ATOM 232 O6 DG A 8 4.247 1.205 13.917 1.00 0.00 O ATOM 233 N1 DG A 8 2.191 0.539 13.381 1.00 0.00 N ATOM 234 C2 DG A 8 1.062 -0.194 13.566 1.00 0.00 C ATOM 235 N2 DG A 8 0.097 0.014 12.702 1.00 0.00 N ATOM 236 N3 DG A 8 0.909 -1.111 14.520 1.00 0.00 N ATOM 237 C4 DG A 8 1.997 -1.205 15.345 1.00 0.00 C ATOM 0 H5' DG A 8 0.270 0.829 19.075 1.00 0.00 H new ATOM 0 H5'' DG A 8 1.449 0.206 17.938 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.081 -1.086 18.924 1.00 0.00 H new ATOM 0 H3' DG A 8 1.638 -1.420 19.794 1.00 0.00 H new ATOM 0 H2' DG A 8 2.326 -3.437 18.708 1.00 0.00 H new ATOM 0 H2'' DG A 8 0.711 -4.114 18.783 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.685 -2.986 21.119 1.00 0.00 H new ATOM 0 H1' DG A 8 0.929 -3.582 16.433 1.00 0.00 H new ATOM 0 H8 DG A 8 3.807 -2.245 17.803 1.00 0.00 H new ATOM 0 H1 DG A 8 2.202 1.214 12.617 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.779 -0.503 12.782 1.00 0.00 H new ATOM 0 H22 DG A 8 0.223 0.692 11.951 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -1.336 -5.819 4.535 1.00 0.00 NA HETATM 252 NA NA A 102 -5.526 9.160 15.221 1.00 0.00 NA HETATM 253 NA NA A 103 -3.328 -10.856 12.512 1.00 0.00 NA HETATM 254 NA NA A 104 3.950 -3.544 2.631 1.00 0.00 NA HETATM 255 NA NA A 105 -1.996 0.767 13.800 1.00 0.00 NA HETATM 256 NA NA A 106 -3.792 5.097 4.909 1.00 0.00 NA HETATM 257 NA NA A 107 3.611 2.675 15.595 1.00 0.00 NA