USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=6 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= -0.179 USER MOD Single : A 2 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 5 DT C7 :methyl -30:sc= 0 (180deg=-0.0273) USER MOD Single : A 7 DT C7 :methyl -30:sc= 0 (180deg=-0.00239) USER MOD Single : A 8 DT C7 :methyl -30:sc= -0.0517 (180deg=-2.88!) 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0.00 H new ATOM 0 H6 DT A 3 -2.517 1.252 10.222 1.00 0.00 H new ATOM 95 P DC A 4 -0.444 -3.527 12.203 1.00 0.00 P ATOM 96 OP1 DC A 4 0.293 -3.190 10.966 1.00 0.00 O ATOM 97 OP2 DC A 4 -0.087 -4.819 12.814 1.00 0.00 O ATOM 98 O5' DC A 4 -0.134 -2.368 13.276 1.00 0.00 O ATOM 99 C5' DC A 4 1.136 -1.752 13.476 1.00 0.00 C ATOM 100 C4' DC A 4 1.753 -2.042 14.861 1.00 0.00 C ATOM 101 O4' DC A 4 0.964 -1.494 15.911 1.00 0.00 O ATOM 102 C3' DC A 4 1.928 -3.546 15.112 1.00 0.00 C ATOM 103 O3' DC A 4 3.264 -4.004 15.216 1.00 0.00 O ATOM 104 C2' DC A 4 1.209 -3.808 16.428 1.00 0.00 C ATOM 105 C1' DC A 4 0.555 -2.489 16.846 1.00 0.00 C ATOM 106 N1 DC A 4 -0.932 -2.642 16.911 1.00 0.00 N ATOM 107 C2 DC A 4 -1.506 -3.304 18.003 1.00 0.00 C ATOM 108 O2 DC A 4 -0.838 -3.566 19.001 1.00 0.00 O ATOM 109 N3 DC A 4 -2.820 -3.668 17.945 1.00 0.00 N ATOM 110 C4 DC A 4 -3.534 -3.400 16.858 1.00 0.00 C ATOM 111 N4 DC A 4 -4.787 -3.800 16.870 1.00 0.00 N ATOM 112 C5 DC A 4 -3.001 -2.695 15.734 1.00 0.00 C ATOM 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ATOM 229 O3' DT A 8 -1.785 9.354 7.565 1.00 0.00 O ATOM 230 C2' DT A 8 -0.672 7.256 7.666 1.00 0.00 C ATOM 231 C1' DT A 8 -0.643 7.025 6.154 1.00 0.00 C ATOM 232 N1 DT A 8 -0.453 5.623 5.690 1.00 0.00 N ATOM 233 C2 DT A 8 -1.075 5.268 4.484 1.00 0.00 C ATOM 234 O2 DT A 8 -1.703 6.054 3.779 1.00 0.00 O ATOM 235 N3 DT A 8 -0.980 3.947 4.098 1.00 0.00 N ATOM 236 C4 DT A 8 -0.414 2.928 4.839 1.00 0.00 C ATOM 237 O4 DT A 8 -0.483 1.779 4.414 1.00 0.00 O ATOM 238 C5 DT A 8 0.194 3.359 6.096 1.00 0.00 C ATOM 239 C7 DT A 8 0.805 2.329 7.029 1.00 0.00 C ATOM 240 C6 DT A 8 0.170 4.668 6.468 1.00 0.00 C ATOM 0 H5' DT A 8 2.544 9.440 6.191 1.00 0.00 H new ATOM 0 H5'' DT A 8 1.915 10.022 7.719 1.00 0.00 H new ATOM 0 H4' DT A 8 0.197 9.910 5.958 1.00 0.00 H new ATOM 0 H3' DT A 8 -0.075 9.219 8.571 1.00 0.00 H new ATOM 0 H2' DT A 8 0.131 6.736 8.188 1.00 0.00 H new ATOM 0 H2'' DT A 8 -1.609 6.937 8.124 1.00 0.00 H new ATOM 0 H1' DT A 8 -1.636 7.252 5.766 1.00 0.00 H new ATOM 0 H3 DT A 8 -1.361 3.701 3.185 1.00 0.00 H new ATOM 0 H71 DT A 8 0.277 1.382 6.921 1.00 0.00 H new ATOM 0 H72 DT A 8 1.857 2.189 6.778 1.00 0.00 H new ATOM 0 H73 DT A 8 0.721 2.676 8.059 1.00 0.00 H new ATOM 0 H6 DT A 8 0.648 4.965 7.390 1.00 0.00 H new ATOM 253 P DC A 9 -2.605 9.780 8.897 1.00 0.00 P ATOM 254 OP1 DC A 9 -4.057 9.705 8.613 1.00 0.00 O ATOM 255 OP2 DC A 9 -2.047 11.051 9.393 1.00 0.00 O ATOM 256 O5' DC A 9 -2.265 8.660 10.023 1.00 0.00 O ATOM 257 C5' DC A 9 -3.101 7.543 10.330 1.00 0.00 C ATOM 258 C4' DC A 9 -3.244 7.401 11.852 1.00 0.00 C ATOM 259 O4' DC A 9 -1.999 7.027 12.408 1.00 0.00 O ATOM 260 C3' DC A 9 -3.682 8.714 12.513 1.00 0.00 C ATOM 261 O3' DC A 9 -4.805 8.514 13.362 1.00 0.00 O ATOM 262 C2' DC A 9 -2.434 9.158 13.263 1.00 0.00 C ATOM 263 C1' DC A 9 -1.688 7.851 13.512 1.00 0.00 C ATOM 264 N1 DC A 9 -0.221 8.058 13.522 1.00 0.00 N ATOM 265 C2 DC A 9 0.531 7.856 14.682 1.00 0.00 C ATOM 266 O2 DC A 9 0.024 7.369 15.692 1.00 0.00 O ATOM 267 N3 DC A 9 1.859 8.159 14.686 1.00 0.00 N ATOM 268 C4 DC A 9 2.427 8.623 13.578 1.00 0.00 C ATOM 269 N4 DC A 9 3.711 8.900 13.644 1.00 0.00 N ATOM 270 C5 DC A 9 1.696 8.798 12.361 1.00 0.00 C ATOM 271 C6 DC A 9 0.387 8.492 12.379 1.00 0.00 C ATOM 0 H5' DC A 9 -2.675 6.632 9.909 1.00 0.00 H new ATOM 0 H5'' DC A 9 -4.082 7.676 9.874 1.00 0.00 H new ATOM 0 H4' DC A 9 -4.006 6.644 12.037 1.00 0.00 H new ATOM 0 H3' DC A 9 -4.021 9.471 11.806 1.00 0.00 H new ATOM 0 H2' DC A 9 -1.838 9.855 12.674 1.00 0.00 H new ATOM 0 H2'' DC A 9 -2.684 9.662 14.196 1.00 0.00 H new ATOM 0 H1' DC A 9 -1.976 7.427 14.474 1.00 0.00 H new ATOM 0 H41 DC A 9 4.198 9.259 12.823 1.00 0.00 H new ATOM 0 H42 DC A 9 4.220 8.756 14.516 1.00 0.00 H new ATOM 0 H5 DC A 9 2.176 9.161 11.464 1.00 0.00 H new ATOM 0 H6 DC A 9 -0.194 8.591 11.474 1.00 0.00 H new ATOM 283 P DT A 10 -6.285 8.305 12.743 1.00 0.00 P ATOM 284 OP1 DT A 10 -6.399 6.949 12.167 1.00 0.00 O ATOM 285 OP2 DT A 10 -6.593 9.471 11.885 1.00 0.00 O ATOM 286 O5' DT A 10 -7.298 8.283 13.991 1.00 0.00 O ATOM 287 C5' DT A 10 -7.503 9.423 14.808 1.00 0.00 C ATOM 288 C4' DT A 10 -7.744 8.961 16.249 1.00 0.00 C ATOM 289 O4' DT A 10 -6.622 8.228 16.692 1.00 0.00 O ATOM 290 C3' DT A 10 -7.909 10.120 17.237 1.00 0.00 C ATOM 291 O3' DT A 10 -9.278 10.329 17.531 1.00 0.00 O ATOM 292 C2' DT A 10 -7.148 9.663 18.485 1.00 0.00 C ATOM 293 C1' DT A 10 -6.551 8.306 18.099 1.00 0.00 C ATOM 294 N1 DT A 10 -5.122 8.150 18.473 1.00 0.00 N ATOM 295 C2 DT A 10 -4.762 7.145 19.376 1.00 0.00 C ATOM 296 O2 DT A 10 -5.576 6.486 20.016 1.00 0.00 O ATOM 297 N3 DT A 10 -3.407 6.887 19.506 1.00 0.00 N ATOM 298 C4 DT A 10 -2.390 7.542 18.835 1.00 0.00 C ATOM 299 O4 DT A 10 -1.232 7.131 18.931 1.00 0.00 O ATOM 300 C5 DT A 10 -2.843 8.676 18.035 1.00 0.00 C ATOM 301 C7 DT A 10 -1.846 9.595 17.372 1.00 0.00 C ATOM 302 C6 DT A 10 -4.165 8.928 17.865 1.00 0.00 C ATOM 0 H5' DT A 10 -8.357 9.997 14.448 1.00 0.00 H new ATOM 0 H5'' DT A 10 -6.635 10.081 14.763 1.00 0.00 H new ATOM 0 H4' DT A 10 -8.663 8.375 16.229 1.00 0.00 H new ATOM 0 H3' DT A 10 -7.532 11.064 16.844 1.00 0.00 H new ATOM 0 H2' DT A 10 -6.369 10.375 18.757 1.00 0.00 H new ATOM 0 H2'' DT A 10 -7.813 9.574 19.344 1.00 0.00 H new ATOM 0 HO3' DT A 10 -9.367 11.071 18.165 1.00 0.00 H new ATOM 0 H1' DT A 10 -7.108 7.531 18.626 1.00 0.00 H new ATOM 0 H3 DT A 10 -3.135 6.148 20.154 1.00 0.00 H new ATOM 0 H71 DT A 10 -0.933 9.631 17.967 1.00 0.00 H new ATOM 0 H72 DT A 10 -1.615 9.222 16.374 1.00 0.00 H new ATOM 0 H73 DT A 10 -2.269 10.597 17.296 1.00 0.00 H new ATOM 0 H6 DT A 10 -4.471 9.754 17.241 1.00 0.00 H new TER 316 DT A 10 HETATM 317 NA NA A 101 -5.849 -1.894 8.249 1.00 0.00 NA HETATM 318 NA NA A 102 2.112 -4.452 11.833 1.00 0.00 NA HETATM 319 NA NA A 103 -9.740 0.606 12.525 1.00 0.00 NA HETATM 320 NA NA A 104 0.522 6.307 17.605 1.00 0.00 NA HETATM 321 NA NA A 105 5.507 -1.755 12.364 1.00 0.00 NA HETATM 322 NA NA A 106 -5.763 10.131 9.938 1.00 0.00 NA HETATM 323 NA NA A 107 6.631 5.819 7.634 1.00 0.00 NA HETATM 324 NA NA A 108 12.303 -1.250 14.842 1.00 0.00 NA HETATM 325 NA NA A 109 -8.397 6.241 13.003 1.00 0.00 NA