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 -33:sc= 0.00955 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 1.389 -6.739 17.794 1.00 0.00 O ATOM 2 C5' DC A 1 0.993 -7.488 16.655 1.00 0.00 C ATOM 3 C4' DC A 1 -0.309 -6.954 16.025 1.00 0.00 C ATOM 4 O4' DC A 1 -0.222 -5.554 15.774 1.00 0.00 O ATOM 5 C3' DC A 1 -0.579 -7.628 14.678 1.00 0.00 C ATOM 6 O3' DC A 1 -1.978 -7.723 14.450 1.00 0.00 O ATOM 7 C2' DC A 1 0.134 -6.678 13.721 1.00 0.00 C ATOM 8 C1' DC A 1 0.000 -5.309 14.390 1.00 0.00 C ATOM 9 N1 DC A 1 1.214 -4.474 14.152 1.00 0.00 N ATOM 10 C2 DC A 1 1.259 -3.641 13.026 1.00 0.00 C ATOM 11 O2 DC A 1 0.284 -3.495 12.291 1.00 0.00 O ATOM 12 N3 DC A 1 2.399 -2.978 12.709 1.00 0.00 N ATOM 13 C4 DC A 1 3.465 -3.111 13.479 1.00 0.00 C ATOM 14 N4 DC A 1 4.536 -2.462 13.084 1.00 0.00 N ATOM 15 C5 DC A 1 3.463 -3.916 14.660 1.00 0.00 C ATOM 16 C6 DC A 1 2.321 -4.585 14.960 1.00 0.00 C ATOM 0 H5' DC A 1 0.855 -8.531 16.939 1.00 0.00 H new ATOM 0 H5'' DC A 1 1.790 -7.463 15.912 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.108 -7.168 16.735 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.228 -8.655 14.583 1.00 0.00 H new ATOM 0 H2' DC A 1 1.179 -6.956 13.587 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.327 -6.686 12.733 1.00 0.00 H new ATOM 0 HO5' DC A 1 1.136 -5.800 17.672 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.831 -4.742 13.971 1.00 0.00 H new ATOM 0 H41 DC A 1 5.396 -2.518 13.629 1.00 0.00 H new ATOM 0 H42 DC A 1 4.508 -1.902 12.232 1.00 0.00 H new ATOM 0 H5 DC A 1 4.337 -3.989 15.290 1.00 0.00 H new ATOM 0 H6 DC A 1 2.281 -5.209 15.840 1.00 0.00 H new ATOM 29 P DC A 2 -2.586 -8.479 13.167 1.00 0.00 P ATOM 30 OP1 DC A 2 -3.911 -9.026 13.522 1.00 0.00 O ATOM 31 OP2 DC A 2 -1.625 -9.498 12.692 1.00 0.00 O ATOM 32 O5' DC A 2 -2.761 -7.346 12.050 1.00 0.00 O ATOM 33 C5' DC A 2 -3.538 -7.545 10.878 1.00 0.00 C ATOM 34 C4' DC A 2 -3.799 -6.215 10.147 1.00 0.00 C ATOM 35 O4' DC A 2 -4.402 -5.295 11.060 1.00 0.00 O ATOM 36 C3' DC A 2 -2.516 -5.549 9.629 1.00 0.00 C ATOM 37 O3' DC A 2 -2.787 -4.741 8.493 1.00 0.00 O ATOM 38 C2' DC A 2 -2.155 -4.629 10.779 1.00 0.00 C ATOM 39 C1' DC A 2 -3.530 -4.192 11.280 1.00 0.00 C ATOM 40 N1 DC A 2 -3.501 -3.723 12.702 1.00 0.00 N ATOM 41 C2 DC A 2 -2.990 -2.447 12.979 1.00 0.00 C ATOM 42 O2 DC A 2 -2.457 -1.783 12.095 1.00 0.00 O ATOM 43 N3 DC A 2 -3.080 -1.901 14.223 1.00 0.00 N ATOM 44 C4 DC A 2 -3.628 -2.637 15.181 1.00 0.00 C ATOM 45 N4 DC A 2 -3.675 -2.102 16.375 1.00 0.00 N ATOM 46 C5 DC A 2 -4.113 -3.964 14.974 1.00 0.00 C ATOM 47 C6 DC A 2 -4.022 -4.479 13.722 1.00 0.00 C ATOM 0 H5' DC A 2 -4.488 -8.009 11.143 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.022 -8.235 10.210 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.439 -6.449 9.296 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.750 -6.270 9.342 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.585 -5.145 11.551 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.552 -3.782 10.450 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.888 -3.319 10.735 1.00 0.00 H new ATOM 0 H41 DC A 2 -4.085 -2.622 17.151 1.00 0.00 H new ATOM 0 H42 DC A 2 -3.301 -1.166 16.529 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.537 -4.537 15.785 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.360 -5.486 13.528 1.00 0.00 H new ATOM 59 P DT A 3 -2.178 -5.050 7.042 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.835 -4.187 6.036 1.00 0.00 O ATOM 61 OP2 DT A 3 -2.116 -6.504 6.781 1.00 0.00 O ATOM 62 O5' DT A 3 -0.629 -4.613 7.079 1.00 0.00 O ATOM 63 C5' DT A 3 -0.249 -3.249 6.977 1.00 0.00 C ATOM 64 C4' DT A 3 1.242 -3.037 6.697 1.00 0.00 C ATOM 65 O4' DT A 3 2.021 -3.128 7.882 1.00 0.00 O ATOM 66 C3' DT A 3 1.879 -3.964 5.667 1.00 0.00 C ATOM 67 O3' DT A 3 1.814 -3.526 4.317 1.00 0.00 O ATOM 68 C2' DT A 3 3.331 -4.013 6.124 1.00 0.00 C ATOM 69 C1' DT A 3 3.273 -3.748 7.632 1.00 0.00 C ATOM 70 N1 DT A 3 3.391 -4.996 8.441 1.00 0.00 N ATOM 71 C2 DT A 3 4.683 -5.461 8.717 1.00 0.00 C ATOM 72 O2 DT A 3 5.702 -4.923 8.297 1.00 0.00 O ATOM 73 N3 DT A 3 4.789 -6.585 9.505 1.00 0.00 N ATOM 74 C4 DT A 3 3.739 -7.279 10.065 1.00 0.00 C ATOM 75 O4 DT A 3 3.989 -8.255 10.763 1.00 0.00 O ATOM 76 C5 DT A 3 2.418 -6.737 9.756 1.00 0.00 C ATOM 77 C7 DT A 3 1.184 -7.372 10.363 1.00 0.00 C ATOM 78 C6 DT A 3 2.285 -5.634 8.970 1.00 0.00 C ATOM 0 H5' DT A 3 -0.510 -2.739 7.905 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.828 -2.780 6.182 1.00 0.00 H new ATOM 0 H4' DT A 3 1.251 -2.033 6.274 1.00 0.00 H new ATOM 0 H3' DT A 3 1.351 -4.917 5.640 1.00 0.00 H new ATOM 0 H2' DT A 3 3.781 -4.982 5.909 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.933 -3.262 5.613 1.00 0.00 H new ATOM 0 H1' DT A 3 4.114 -3.119 7.924 1.00 0.00 H new ATOM 0 H3 DT A 3 5.729 -6.935 9.691 1.00 0.00 H new ATOM 0 H71 DT A 3 0.411 -6.615 10.491 1.00 0.00 H new ATOM 0 H72 DT A 3 0.817 -8.157 9.702 1.00 0.00 H new ATOM 0 H73 DT A 3 1.435 -7.802 11.333 1.00 0.00 H new ATOM 0 H6 DT A 3 1.298 -5.251 8.756 1.00 0.00 H new ATOM 91 P DG A 4 0.468 -3.582 3.426 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.441 -4.630 3.963 1.00 0.00 O ATOM 93 OP2 DG A 4 0.815 -3.592 1.998 1.00 0.00 O ATOM 94 O5' DG A 4 -0.300 -2.202 3.741 1.00 0.00 O ATOM 95 C5' DG A 4 0.213 -0.954 3.297 1.00 0.00 C ATOM 96 C4' DG A 4 -0.248 0.160 4.254 1.00 0.00 C ATOM 97 O4' DG A 4 0.278 -0.126 5.535 1.00 0.00 O ATOM 98 C3' DG A 4 0.202 1.583 3.892 1.00 0.00 C ATOM 99 O3' DG A 4 -0.853 2.466 4.260 1.00 0.00 O ATOM 100 C2' DG A 4 1.434 1.805 4.790 1.00 0.00 C ATOM 101 C1' DG A 4 1.045 0.963 6.006 1.00 0.00 C ATOM 102 N9 DG A 4 2.163 0.485 6.857 1.00 0.00 N ATOM 103 C8 DG A 4 3.517 0.451 6.625 1.00 0.00 C ATOM 104 N7 DG A 4 4.223 -0.011 7.623 1.00 0.00 N ATOM 105 C5 DG A 4 3.265 -0.357 8.581 1.00 0.00 C ATOM 106 C6 DG A 4 3.376 -1.001 9.866 1.00 0.00 C ATOM 107 O6 DG A 4 4.371 -1.334 10.509 1.00 0.00 O ATOM 108 N1 DG A 4 2.150 -1.328 10.411 1.00 0.00 N ATOM 109 C2 DG A 4 0.958 -1.041 9.825 1.00 0.00 C ATOM 110 N2 DG A 4 -0.109 -1.611 10.319 1.00 0.00 N ATOM 111 N3 DG A 4 0.809 -0.342 8.704 1.00 0.00 N ATOM 112 C4 DG A 4 2.003 -0.062 8.107 1.00 0.00 C ATOM 0 H5' DG A 4 -0.134 -0.745 2.285 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.302 -0.989 3.260 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.337 0.159 4.199 1.00 0.00 H new ATOM 0 H3' DG A 4 0.431 1.742 2.838 1.00 0.00 H new ATOM 0 H2' DG A 4 2.356 1.458 4.323 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.580 2.855 5.042 1.00 0.00 H new ATOM 0 H1' DG A 4 0.485 1.616 6.675 1.00 0.00 H new ATOM 0 H8 DG A 4 3.960 0.778 5.696 1.00 0.00 H new ATOM 0 H1 DG A 4 2.138 -1.814 11.308 1.00 0.00 H new ATOM 0 H21 DG A 4 -1.024 -1.423 9.909 1.00 0.00 H new ATOM 0 H22 DG A 4 -0.027 -2.244 11.115 1.00 0.00 H new ATOM 124 P DC A 5 -1.029 3.917 3.583 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.313 4.488 4.068 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.792 3.772 2.135 1.00 0.00 O ATOM 127 O5' DC A 5 0.190 4.766 4.228 1.00 0.00 O ATOM 128 C5' DC A 5 0.048 5.611 5.367 1.00 0.00 C ATOM 129 C4' DC A 5 -0.496 4.896 6.616 1.00 0.00 C ATOM 130 O4' DC A 5 0.388 3.873 7.055 1.00 0.00 O ATOM 131 C3' DC A 5 -0.719 5.823 7.824 1.00 0.00 C ATOM 132 O3' DC A 5 -2.066 5.715 8.247 1.00 0.00 O ATOM 133 C2' DC A 5 0.197 5.237 8.880 1.00 0.00 C ATOM 134 C1' DC A 5 0.276 3.782 8.457 1.00 0.00 C ATOM 135 N1 DC A 5 1.450 3.149 9.101 1.00 0.00 N ATOM 136 C2 DC A 5 1.268 2.506 10.329 1.00 0.00 C ATOM 137 O2 DC A 5 0.154 2.221 10.772 1.00 0.00 O ATOM 138 N3 DC A 5 2.348 2.184 11.079 1.00 0.00 N ATOM 139 C4 DC A 5 3.563 2.426 10.626 1.00 0.00 C ATOM 140 N4 DC A 5 4.537 2.099 11.436 1.00 0.00 N ATOM 141 C5 DC A 5 3.805 3.019 9.350 1.00 0.00 C ATOM 142 C6 DC A 5 2.719 3.377 8.621 1.00 0.00 C ATOM 0 H5' DC A 5 -0.619 6.435 5.114 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.018 6.048 5.605 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.456 4.495 6.290 1.00 0.00 H new ATOM 0 H3' DC A 5 -0.520 6.874 7.616 1.00 0.00 H new ATOM 0 H2' DC A 5 1.176 5.715 8.881 1.00 0.00 H new ATOM 0 H2'' DC A 5 -0.214 5.348 9.884 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.574 3.164 8.748 1.00 0.00 H new ATOM 0 H41 DC A 5 5.506 2.255 11.158 1.00 0.00 H new ATOM 0 H42 DC A 5 4.327 1.688 12.346 1.00 0.00 H new ATOM 0 H5 DC A 5 4.808 3.175 8.982 1.00 0.00 H new ATOM 0 H6 DC A 5 2.851 3.845 7.656 1.00 0.00 H new ATOM 154 P DC A 6 -3.211 6.634 7.596 1.00 0.00 P ATOM 155 OP1 DC A 6 -4.403 5.786 7.388 1.00 0.00 O ATOM 156 OP2 DC A 6 -2.659 7.215 6.355 1.00 0.00 O ATOM 157 O5' DC A 6 -3.464 7.818 8.665 1.00 0.00 O ATOM 158 C5' DC A 6 -4.391 7.748 9.746 1.00 0.00 C ATOM 159 C4' DC A 6 -4.106 6.713 10.849 1.00 0.00 C ATOM 160 O4' DC A 6 -4.498 5.418 10.445 1.00 0.00 O ATOM 161 C3' DC A 6 -2.644 6.573 11.317 1.00 0.00 C ATOM 162 O3' DC A 6 -2.128 7.430 12.340 1.00 0.00 O ATOM 163 C2' DC A 6 -2.569 5.104 11.730 1.00 0.00 C ATOM 164 C1' DC A 6 -3.927 4.520 11.368 1.00 0.00 C ATOM 165 N1 DC A 6 -3.782 3.147 10.823 1.00 0.00 N ATOM 166 C2 DC A 6 -3.603 2.100 11.733 1.00 0.00 C ATOM 167 O2 DC A 6 -3.653 2.264 12.952 1.00 0.00 O ATOM 168 N3 DC A 6 -3.344 0.853 11.290 1.00 0.00 N ATOM 169 C4 DC A 6 -3.258 0.632 9.991 1.00 0.00 C ATOM 170 N4 DC A 6 -3.010 -0.616 9.679 1.00 0.00 N ATOM 171 C5 DC A 6 -3.442 1.653 9.010 1.00 0.00 C ATOM 172 C6 DC A 6 -3.700 2.908 9.468 1.00 0.00 C ATOM 0 H5' DC A 6 -5.377 7.538 9.332 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.443 8.732 10.211 1.00 0.00 H new ATOM 0 H4' DC A 6 -4.685 7.113 11.682 1.00 0.00 H new ATOM 0 H3' DC A 6 -1.999 6.898 10.501 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.765 4.588 11.205 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.369 5.004 12.797 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.575 4.413 12.238 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.925 -0.890 8.700 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.902 -1.314 10.415 1.00 0.00 H new ATOM 0 H5 DC A 6 -3.379 1.439 7.953 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.841 3.719 8.768 1.00 0.00 H new ATOM 184 P DT A 7 -2.931 7.960 13.631 1.00 0.00 P ATOM 185 OP1 DT A 7 -4.144 8.661 13.158 1.00 0.00 O ATOM 186 OP2 DT A 7 -2.006 8.852 14.364 1.00 0.00 O ATOM 187 O5' DT A 7 -3.375 6.737 14.597 1.00 0.00 O ATOM 188 C5' DT A 7 -2.609 6.337 15.732 1.00 0.00 C ATOM 189 C4' DT A 7 -1.692 5.139 15.485 1.00 0.00 C ATOM 190 O4' DT A 7 -0.748 5.434 14.473 1.00 0.00 O ATOM 191 C3' DT A 7 -0.901 4.822 16.764 1.00 0.00 C ATOM 192 O3' DT A 7 -0.996 3.462 17.206 1.00 0.00 O ATOM 193 C2' DT A 7 0.515 5.252 16.393 1.00 0.00 C ATOM 194 C1' DT A 7 0.535 5.018 14.883 1.00 0.00 C ATOM 195 N1 DT A 7 1.601 5.757 14.152 1.00 0.00 N ATOM 196 C2 DT A 7 2.912 5.273 14.246 1.00 0.00 C ATOM 197 O2 DT A 7 3.263 4.387 15.028 1.00 0.00 O ATOM 198 N3 DT A 7 3.840 5.835 13.393 1.00 0.00 N ATOM 199 C4 DT A 7 3.587 6.810 12.449 1.00 0.00 C ATOM 200 O4 DT A 7 4.510 7.184 11.735 1.00 0.00 O ATOM 201 C5 DT A 7 2.205 7.285 12.419 1.00 0.00 C ATOM 202 C7 DT A 7 1.761 8.327 11.408 1.00 0.00 C ATOM 203 C6 DT A 7 1.281 6.772 13.270 1.00 0.00 C ATOM 0 H5' DT A 7 -3.290 6.095 16.548 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.003 7.181 16.062 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.316 4.297 15.186 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.295 5.345 17.635 1.00 0.00 H new ATOM 0 H2' DT A 7 0.704 6.295 16.646 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.270 4.657 16.908 1.00 0.00 H new ATOM 0 H1' DT A 7 0.763 3.977 14.656 1.00 0.00 H new ATOM 0 H3 DT A 7 4.800 5.499 13.467 1.00 0.00 H new ATOM 0 H71 DT A 7 0.709 8.175 11.167 1.00 0.00 H new ATOM 0 H72 DT A 7 1.897 9.323 11.829 1.00 0.00 H new ATOM 0 H73 DT A 7 2.358 8.232 10.501 1.00 0.00 H new ATOM 0 H6 DT A 7 0.275 7.165 13.258 1.00 0.00 H new ATOM 216 P DG A 8 -0.491 2.167 16.375 1.00 0.00 P ATOM 217 OP1 DG A 8 0.995 2.151 16.386 1.00 0.00 O ATOM 218 OP2 DG A 8 -1.201 2.121 15.079 1.00 0.00 O ATOM 219 O5' DG A 8 -1.044 0.916 17.217 1.00 0.00 O ATOM 220 C5' DG A 8 -0.339 0.344 18.305 1.00 0.00 C ATOM 221 C4' DG A 8 -0.851 -1.092 18.520 1.00 0.00 C ATOM 222 O4' DG A 8 -0.981 -1.777 17.282 1.00 0.00 O ATOM 223 C3' DG A 8 0.077 -1.973 19.375 1.00 0.00 C ATOM 224 O3' DG A 8 -0.575 -2.487 20.521 1.00 0.00 O ATOM 225 C2' DG A 8 0.475 -3.117 18.433 1.00 0.00 C ATOM 226 C1' DG A 8 0.182 -2.545 17.046 1.00 0.00 C ATOM 227 N9 DG A 8 1.274 -1.709 16.476 1.00 0.00 N ATOM 228 C8 DG A 8 2.519 -1.431 16.998 1.00 0.00 C ATOM 229 N7 DG A 8 3.208 -0.559 16.320 1.00 0.00 N ATOM 230 C5 DG A 8 2.386 -0.288 15.229 1.00 0.00 C ATOM 231 C6 DG A 8 2.580 0.627 14.150 1.00 0.00 C ATOM 232 O6 DG A 8 3.530 1.387 13.963 1.00 0.00 O ATOM 233 N1 DG A 8 1.503 0.699 13.301 1.00 0.00 N ATOM 234 C2 DG A 8 0.375 -0.042 13.434 1.00 0.00 C ATOM 235 N2 DG A 8 -0.560 0.176 12.539 1.00 0.00 N ATOM 236 N3 DG A 8 0.162 -0.927 14.411 1.00 0.00 N ATOM 237 C4 DG A 8 1.204 -0.990 15.301 1.00 0.00 C ATOM 0 H5' DG A 8 -0.488 0.938 19.207 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.732 0.338 18.101 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.803 -0.955 19.033 1.00 0.00 H new ATOM 0 H3' DG A 8 0.927 -1.406 19.755 1.00 0.00 H new ATOM 0 H2' DG A 8 1.526 -3.384 18.545 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.105 -4.019 18.627 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.051 -3.041 21.033 1.00 0.00 H new ATOM 0 H1' DG A 8 0.072 -3.333 16.301 1.00 0.00 H new ATOM 0 H8 DG A 8 2.893 -1.899 17.897 1.00 0.00 H new ATOM 0 H1 DG A 8 1.555 1.352 12.519 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.435 -0.346 12.578 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.411 0.868 11.804 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -0.606 -6.470 5.162 1.00 0.00 NA HETATM 252 NA NA A 102 -3.286 10.622 13.843 1.00 0.00 NA HETATM 253 NA NA A 103 -3.178 -11.114 13.033 1.00 0.00 NA HETATM 254 NA NA A 104 -2.319 -3.331 4.121 1.00 0.00 NA HETATM 255 NA NA A 105 3.149 2.394 16.071 1.00 0.00 NA HETATM 256 NA NA A 106 -3.788 5.689 5.109 1.00 0.00 NA HETATM 257 NA NA A 107 -2.451 0.631 14.018 1.00 0.00 NA