USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 DA O5' : rot 180:sc= -0.0895 USER MOD Single : A 2 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 3 DT C7 :methyl -30:sc= 0 (180deg=-0.436) USER MOD Single : A 5 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 DT C7 :methyl -30:sc= 0 (180deg=-0.571) USER MOD Single : A 10 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 10 DT O3' : rot 180:sc= 0 USER MOD 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ATOM 77 N3 DT A 3 -2.517 0.694 6.909 1.00 0.00 N ATOM 78 C4 DT A 3 -2.989 1.966 7.228 1.00 0.00 C ATOM 79 O4 DT A 3 -3.247 2.780 6.343 1.00 0.00 O ATOM 80 C5 DT A 3 -3.086 2.226 8.658 1.00 0.00 C ATOM 81 C7 DT A 3 -3.460 3.593 9.207 1.00 0.00 C ATOM 82 C6 DT A 3 -2.862 1.225 9.535 1.00 0.00 C ATOM 0 H5' DT A 3 -5.715 -3.581 12.332 1.00 0.00 H new ATOM 0 H5'' DT A 3 -5.470 -1.962 12.954 1.00 0.00 H new ATOM 0 H4' DT A 3 -4.048 -3.506 10.961 1.00 0.00 H new ATOM 0 H3' DT A 3 -3.208 -1.840 13.285 1.00 0.00 H new ATOM 0 H2' DT A 3 -2.721 0.027 11.904 1.00 0.00 H new ATOM 0 H2'' DT A 3 -1.254 -0.901 11.661 1.00 0.00 H new ATOM 0 H1' DT A 3 -2.085 -1.932 9.643 1.00 0.00 H new ATOM 0 H3 DT A 3 -2.359 0.488 5.923 1.00 0.00 H new ATOM 0 H71 DT A 3 -3.121 4.367 8.519 1.00 0.00 H new ATOM 0 H72 DT A 3 -4.542 3.656 9.319 1.00 0.00 H new ATOM 0 H73 DT A 3 -2.986 3.738 10.178 1.00 0.00 H new ATOM 0 H6 DT A 3 -2.892 1.447 10.591 1.00 0.00 H new ATOM 95 P DC A 4 -0.520 -3.331 12.225 1.00 0.00 P ATOM 96 OP1 DC A 4 -0.135 -2.846 10.871 1.00 0.00 O ATOM 97 OP2 DC A 4 -0.032 -4.653 12.682 1.00 0.00 O ATOM 98 O5' DC A 4 -0.141 -2.235 13.350 1.00 0.00 O ATOM 99 C5' DC A 4 1.093 -1.536 13.424 1.00 0.00 C ATOM 100 C4' DC A 4 1.806 -1.776 14.772 1.00 0.00 C ATOM 101 O4' DC A 4 1.112 -1.093 15.817 1.00 0.00 O ATOM 102 C3' DC A 4 1.914 -3.252 15.171 1.00 0.00 C ATOM 103 O3' DC A 4 3.207 -3.813 15.027 1.00 0.00 O ATOM 104 C2' DC A 4 1.635 -3.203 16.667 1.00 0.00 C ATOM 105 C1' DC A 4 0.825 -1.941 16.924 1.00 0.00 C ATOM 106 N1 DC A 4 -0.627 -2.253 17.084 1.00 0.00 N ATOM 107 C2 DC A 4 -1.072 -2.901 18.244 1.00 0.00 C ATOM 108 O2 DC A 4 -0.308 -3.085 19.190 1.00 0.00 O ATOM 109 N3 DC A 4 -2.360 -3.342 18.313 1.00 0.00 N ATOM 110 C4 DC A 4 -3.178 -3.143 17.290 1.00 0.00 C ATOM 111 N4 DC A 4 -4.402 -3.611 17.416 1.00 0.00 N ATOM 112 C5 DC A 4 -2.784 -2.442 16.110 1.00 0.00 C ATOM 113 C6 DC A 4 -1.507 -1.995 16.072 1.00 0.00 C ATOM 0 H5' DC A 4 0.915 -0.469 13.292 1.00 0.00 H new ATOM 0 H5'' DC A 4 1.741 -1.855 12.608 1.00 0.00 H new ATOM 0 H4' DC A 4 2.818 -1.396 14.635 1.00 0.00 H new ATOM 0 H3' DC A 4 1.252 -3.854 14.548 1.00 0.00 H new ATOM 0 H2' DC A 4 1.084 -4.087 16.986 1.00 0.00 H new ATOM 0 H2'' DC A 4 2.566 -3.186 17.233 1.00 0.00 H new ATOM 0 H1' DC A 4 1.090 -1.448 17.859 1.00 0.00 H new ATOM 0 H41 DC A 4 -5.076 -3.487 16.660 1.00 0.00 H new ATOM 0 H42 DC A 4 -4.677 -4.097 18.269 1.00 0.00 H new ATOM 0 H5 DC A 4 -3.469 -2.277 15.291 1.00 0.00 H new ATOM 0 H6 DC A 4 -1.176 -1.420 15.220 1.00 0.00 H new ATOM 125 P DT A 5 4.002 -3.974 13.634 1.00 0.00 P ATOM 126 OP1 DT A 5 3.835 -2.795 12.759 1.00 0.00 O ATOM 127 OP2 DT A 5 3.738 -5.327 13.104 1.00 0.00 O ATOM 128 O5' DT A 5 5.520 -3.849 14.128 1.00 0.00 O ATOM 129 C5' DT A 5 5.836 -2.896 15.130 1.00 0.00 C ATOM 130 C4' DT A 5 7.261 -2.365 15.019 1.00 0.00 C ATOM 131 O4' DT A 5 7.573 -1.523 16.113 1.00 0.00 O ATOM 132 C3' DT A 5 8.374 -3.385 14.943 1.00 0.00 C ATOM 133 O3' DT A 5 9.521 -2.854 14.277 1.00 0.00 O ATOM 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1.686 16.291 1.00 0.00 C ATOM 173 N6 DA A 6 1.537 1.643 17.549 1.00 0.00 N ATOM 174 N1 DA A 6 1.059 2.021 15.365 1.00 0.00 N ATOM 175 C2 DA A 6 1.411 2.012 14.083 1.00 0.00 C ATOM 176 N3 DA A 6 2.594 1.713 13.559 1.00 0.00 N ATOM 177 C4 DA A 6 3.495 1.402 14.528 1.00 0.00 C ATOM 0 H5' DA A 6 9.505 1.056 13.352 1.00 0.00 H new ATOM 0 H5'' DA A 6 8.675 -0.197 14.252 1.00 0.00 H new ATOM 0 H4' DA A 6 7.774 -0.228 11.536 1.00 0.00 H new ATOM 0 H3' DA A 6 8.362 2.487 12.241 1.00 0.00 H new ATOM 0 H2' DA A 6 6.429 2.854 13.535 1.00 0.00 H new ATOM 0 H2'' DA A 6 5.620 2.845 11.981 1.00 0.00 H new ATOM 0 H1' DA A 6 4.741 0.741 12.296 1.00 0.00 H new ATOM 0 H8 DA A 6 6.314 0.493 15.771 1.00 0.00 H new ATOM 0 H61 DA A 6 0.573 1.895 17.768 1.00 0.00 H new ATOM 0 H62 DA A 6 2.172 1.358 18.295 1.00 0.00 H new ATOM 0 H2 DA A 6 0.638 2.282 13.379 1.00 0.00 H new ATOM 189 P DT A 7 7.648 3.265 9.747 1.00 0.00 P ATOM 190 OP1 DT A 7 7.742 3.024 8.289 1.00 0.00 O ATOM 191 OP2 DT A 7 8.690 4.064 10.415 1.00 0.00 O ATOM 192 O5' DT A 7 6.262 4.032 9.945 1.00 0.00 O ATOM 193 C5' DT A 7 5.073 3.637 9.280 1.00 0.00 C ATOM 194 C4' DT A 7 3.929 4.584 9.614 1.00 0.00 C ATOM 195 O4' DT A 7 3.225 4.068 10.725 1.00 0.00 O ATOM 196 C3' DT A 7 4.340 6.001 10.035 1.00 0.00 C ATOM 197 O3' DT A 7 4.723 6.979 9.067 1.00 0.00 O ATOM 198 C2' DT A 7 3.104 6.421 10.801 1.00 0.00 C ATOM 199 C1' DT A 7 2.440 5.116 11.242 1.00 0.00 C ATOM 200 N1 DT A 7 2.336 5.016 12.720 1.00 0.00 N ATOM 201 C2 DT A 7 1.070 5.211 13.277 1.00 0.00 C ATOM 202 O2 DT A 7 0.054 5.335 12.602 1.00 0.00 O ATOM 203 N3 DT A 7 1.002 5.255 14.652 1.00 0.00 N ATOM 204 C4 DT A 7 2.061 5.105 15.523 1.00 0.00 C ATOM 205 O4 DT A 7 1.838 5.130 16.732 1.00 0.00 O ATOM 206 C5 DT A 7 3.354 4.887 14.874 1.00 0.00 C ATOM 207 C7 DT A 7 4.599 4.699 15.722 1.00 0.00 C ATOM 208 C6 DT A 7 3.451 4.833 13.515 1.00 0.00 C ATOM 0 H5' DT A 7 4.808 2.621 9.572 1.00 0.00 H new ATOM 0 H5'' DT A 7 5.240 3.626 8.203 1.00 0.00 H new ATOM 0 H4' DT A 7 3.356 4.654 8.689 1.00 0.00 H new ATOM 0 H3' DT A 7 5.296 5.956 10.557 1.00 0.00 H new ATOM 0 H2' DT A 7 3.365 7.039 11.660 1.00 0.00 H new ATOM 0 H2'' DT A 7 2.435 7.011 10.175 1.00 0.00 H new ATOM 0 H1' DT A 7 1.418 5.070 10.865 1.00 0.00 H new ATOM 0 H3 DT A 7 0.083 5.413 15.065 1.00 0.00 H new ATOM 0 H71 DT A 7 5.305 4.057 15.195 1.00 0.00 H new ATOM 0 H72 DT A 7 5.061 5.668 15.910 1.00 0.00 H new ATOM 0 H73 DT A 7 4.327 4.237 16.671 1.00 0.00 H new ATOM 0 H6 DT A 7 4.410 4.645 13.055 1.00 0.00 H new ATOM 221 P DT A 8 4.331 6.969 7.501 1.00 0.00 P ATOM 222 OP1 DT A 8 4.729 5.646 6.967 1.00 0.00 O ATOM 223 OP2 DT A 8 4.943 8.174 6.906 1.00 0.00 O ATOM 224 O5' DT A 8 2.716 7.117 7.461 1.00 0.00 O ATOM 225 C5' DT A 8 2.084 8.374 7.201 1.00 0.00 C ATOM 226 C4' DT A 8 0.625 8.263 6.696 1.00 0.00 C ATOM 227 O4' DT A 8 0.496 7.045 5.979 1.00 0.00 O ATOM 228 C3' DT A 8 -0.423 8.196 7.815 1.00 0.00 C ATOM 229 O3' DT A 8 -1.712 8.634 7.365 1.00 0.00 O ATOM 230 C2' DT A 8 -0.356 6.716 8.155 1.00 0.00 C ATOM 231 C1' DT A 8 -0.350 6.189 6.722 1.00 0.00 C ATOM 232 N1 DT A 8 0.010 4.760 6.543 1.00 0.00 N ATOM 233 C2 DT A 8 -0.626 4.099 5.488 1.00 0.00 C ATOM 234 O2 DT A 8 -1.504 4.616 4.796 1.00 0.00 O ATOM 235 N3 DT A 8 -0.290 2.776 5.291 1.00 0.00 N ATOM 236 C4 DT A 8 0.431 1.999 6.175 1.00 0.00 C ATOM 237 O4 DT A 8 0.553 0.801 5.941 1.00 0.00 O ATOM 238 C5 DT A 8 0.917 2.710 7.356 1.00 0.00 C ATOM 239 C7 DT A 8 1.622 1.931 8.449 1.00 0.00 C ATOM 240 C6 DT A 8 0.702 4.047 7.501 1.00 0.00 C ATOM 0 H5' DT A 8 2.672 8.916 6.460 1.00 0.00 H new ATOM 0 H5'' DT A 8 2.095 8.969 8.114 1.00 0.00 H new ATOM 0 H4' DT A 8 0.443 9.159 6.102 1.00 0.00 H new ATOM 0 H3' DT A 8 -0.244 8.848 8.670 1.00 0.00 H new ATOM 0 H2' DT A 8 0.539 6.445 8.715 1.00 0.00 H new ATOM 0 H2'' DT A 8 -1.212 6.370 8.735 1.00 0.00 H new ATOM 0 H1' DT A 8 -1.379 6.204 6.362 1.00 0.00 H new ATOM 0 H3 DT A 8 -0.599 2.337 4.424 1.00 0.00 H new ATOM 0 H71 DT A 8 1.233 0.913 8.479 1.00 0.00 H new ATOM 0 H72 DT A 8 2.692 1.904 8.244 1.00 0.00 H new ATOM 0 H73 DT A 8 1.449 2.415 9.410 1.00 0.00 H new ATOM 0 H6 DT A 8 1.078 4.556 8.377 1.00 0.00 H new ATOM 253 P DC A 9 -3.115 8.149 8.026 1.00 0.00 P ATOM 254 OP1 DC A 9 -3.402 6.778 7.521 1.00 0.00 O ATOM 255 OP2 DC A 9 -4.128 9.211 7.841 1.00 0.00 O ATOM 256 O5' DC A 9 -2.826 8.098 9.616 1.00 0.00 O ATOM 257 C5' DC A 9 -3.304 7.041 10.435 1.00 0.00 C ATOM 258 C4' DC A 9 -3.387 7.434 11.919 1.00 0.00 C ATOM 259 O4' DC A 9 -2.104 7.314 12.488 1.00 0.00 O ATOM 260 C3' DC A 9 -3.877 8.865 12.202 1.00 0.00 C ATOM 261 O3' DC A 9 -5.100 8.860 12.911 1.00 0.00 O ATOM 262 C2' DC A 9 -2.741 9.480 13.022 1.00 0.00 C ATOM 263 C1' DC A 9 -1.940 8.273 13.508 1.00 0.00 C ATOM 264 N1 DC A 9 -0.487 8.550 13.605 1.00 0.00 N ATOM 265 C2 DC A 9 0.225 8.330 14.790 1.00 0.00 C ATOM 266 O2 DC A 9 -0.339 7.923 15.797 1.00 0.00 O ATOM 267 N3 DC A 9 1.568 8.567 14.810 1.00 0.00 N ATOM 268 C4 DC A 9 2.181 8.997 13.715 1.00 0.00 C ATOM 269 N4 DC A 9 3.480 9.189 13.801 1.00 0.00 N ATOM 270 C5 DC A 9 1.481 9.228 12.489 1.00 0.00 C ATOM 271 C6 DC A 9 0.160 8.980 12.486 1.00 0.00 C ATOM 0 H5' DC A 9 -2.647 6.178 10.328 1.00 0.00 H new ATOM 0 H5'' DC A 9 -4.291 6.735 10.088 1.00 0.00 H new ATOM 0 H4' DC A 9 -4.127 6.760 12.351 1.00 0.00 H new ATOM 0 H3' DC A 9 -4.085 9.431 11.294 1.00 0.00 H new ATOM 0 H2' DC A 9 -2.128 10.148 12.417 1.00 0.00 H new ATOM 0 H2'' DC A 9 -3.124 10.067 13.857 1.00 0.00 H new ATOM 0 H1' DC A 9 -2.284 7.972 14.498 1.00 0.00 H new ATOM 0 H41 DC A 9 4.002 9.519 12.989 1.00 0.00 H new ATOM 0 H42 DC A 9 3.965 9.008 14.680 1.00 0.00 H new ATOM 0 H5 DC A 9 1.991 9.585 11.606 1.00 0.00 H new ATOM 0 H6 DC A 9 -0.402 9.125 11.575 1.00 0.00 H new ATOM 283 P DT A 10 -6.488 8.649 12.127 1.00 0.00 P ATOM 284 OP1 DT A 10 -6.500 7.304 11.516 1.00 0.00 O ATOM 285 OP2 DT A 10 -6.701 9.820 11.249 1.00 0.00 O ATOM 286 O5' DT A 10 -7.620 8.593 13.268 1.00 0.00 O ATOM 287 C5' DT A 10 -7.934 9.720 14.067 1.00 0.00 C ATOM 288 C4' DT A 10 -8.404 9.245 15.447 1.00 0.00 C ATOM 289 O4' DT A 10 -7.355 8.529 16.075 1.00 0.00 O ATOM 290 C3' DT A 10 -8.782 10.409 16.374 1.00 0.00 C ATOM 291 O3' DT A 10 -10.167 10.374 16.665 1.00 0.00 O ATOM 292 C2' DT A 10 -7.971 10.171 17.646 1.00 0.00 C ATOM 293 C1' DT A 10 -7.396 8.762 17.467 1.00 0.00 C ATOM 294 N1 DT A 10 -6.019 8.640 18.018 1.00 0.00 N ATOM 295 C2 DT A 10 -5.804 7.825 19.135 1.00 0.00 C ATOM 296 O2 DT A 10 -6.698 7.227 19.728 1.00 0.00 O ATOM 297 N3 DT A 10 -4.500 7.717 19.579 1.00 0.00 N ATOM 298 C4 DT A 10 -3.410 8.392 19.065 1.00 0.00 C ATOM 299 O4 DT A 10 -2.313 8.221 19.586 1.00 0.00 O ATOM 300 C5 DT A 10 -3.717 9.269 17.939 1.00 0.00 C ATOM 301 C7 DT A 10 -2.630 10.119 17.315 1.00 0.00 C ATOM 302 C6 DT A 10 -4.982 9.353 17.453 1.00 0.00 C ATOM 0 H5' DT A 10 -8.713 10.314 13.589 1.00 0.00 H new ATOM 0 H5'' DT A 10 -7.060 10.363 14.169 1.00 0.00 H new ATOM 0 H4' DT A 10 -9.286 8.625 15.285 1.00 0.00 H new ATOM 0 H3' DT A 10 -8.574 11.380 15.924 1.00 0.00 H new ATOM 0 H2' DT A 10 -7.180 10.913 17.759 1.00 0.00 H new ATOM 0 H2'' DT A 10 -8.597 10.235 18.536 1.00 0.00 H new ATOM 0 HO3' DT A 10 -10.396 11.120 17.258 1.00 0.00 H new ATOM 0 H1' DT A 10 -8.016 8.042 18.001 1.00 0.00 H new ATOM 0 H3 DT A 10 -4.326 7.081 20.357 1.00 0.00 H new ATOM 0 H71 DT A 10 -2.848 10.270 16.258 1.00 0.00 H new ATOM 0 H72 DT A 10 -2.589 11.085 17.819 1.00 0.00 H new ATOM 0 H73 DT A 10 -1.669 9.615 17.419 1.00 0.00 H new ATOM 0 H6 DT A 10 -5.181 9.992 16.605 1.00 0.00 H new TER 316 DT A 10 HETATM 317 NA NA A 101 0.090 -2.477 8.673 1.00 0.00 NA HETATM 318 NA NA A 102 5.967 -2.488 12.035 1.00 0.00 NA HETATM 319 NA NA A 103 -3.518 5.103 5.987 1.00 0.00 NA HETATM 320 NA NA A 104 -8.339 6.388 12.471 1.00 0.00 NA HETATM 321 NA NA A 105 11.911 -1.252 11.479 1.00 0.00 NA HETATM 322 NA NA A 106 -9.836 0.331 12.725 1.00 0.00 NA HETATM 323 NA NA A 107 6.830 4.941 7.418 1.00 0.00 NA HETATM 324 NA NA A 108 1.640 -6.041 13.070 1.00 0.00 NA HETATM 325 NA NA A 109 -5.722 9.863 9.245 1.00 0.00 NA