USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=5 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= -0.0503 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=-0.68) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DT C7 :methyl -30:sc= -0.428 (180deg=-1.74!) 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0.00 C ATOM 113 C6 DC A 4 -1.584 -2.280 16.540 1.00 0.00 C ATOM 0 H5' DC A 4 1.224 -0.963 14.118 1.00 0.00 H new ATOM 0 H5'' DC A 4 1.828 -2.449 13.411 1.00 0.00 H new ATOM 0 H4' DC A 4 2.873 -2.021 15.510 1.00 0.00 H new ATOM 0 H3' DC A 4 1.460 -4.494 15.024 1.00 0.00 H new ATOM 0 H2' DC A 4 0.777 -4.999 17.247 1.00 0.00 H new ATOM 0 H2'' DC A 4 2.236 -4.298 17.920 1.00 0.00 H new ATOM 0 H1' DC A 4 0.812 -2.575 18.586 1.00 0.00 H new ATOM 0 H41 DC A 4 -5.380 -3.233 16.543 1.00 0.00 H new ATOM 0 H42 DC A 4 -5.217 -4.337 17.913 1.00 0.00 H new ATOM 0 H5 DC A 4 -3.501 -1.957 15.672 1.00 0.00 H new ATOM 0 H6 DC A 4 -1.101 -1.540 15.919 1.00 0.00 H new ATOM 125 P DT A 5 4.124 -4.537 14.310 1.00 0.00 P ATOM 126 OP1 DT A 5 3.181 -4.856 13.219 1.00 0.00 O ATOM 127 OP2 DT A 5 5.317 -5.398 14.464 1.00 0.00 O ATOM 128 O5' DT A 5 4.663 -3.042 14.073 1.00 0.00 O ATOM 129 C5' DT A 5 5.376 -2.351 15.085 1.00 0.00 C ATOM 130 C4' DT A 5 6.844 -2.090 14.736 1.00 0.00 C ATOM 131 O4' DT A 5 7.469 -1.345 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7.808 1.00 0.00 C ATOM 229 O3' DT A 8 -2.166 8.838 7.521 1.00 0.00 O ATOM 230 C2' DT A 8 -0.681 6.984 7.966 1.00 0.00 C ATOM 231 C1' DT A 8 -0.576 6.582 6.495 1.00 0.00 C ATOM 232 N1 DT A 8 -0.064 5.204 6.217 1.00 0.00 N ATOM 233 C2 DT A 8 -0.549 4.585 5.056 1.00 0.00 C ATOM 234 O2 DT A 8 -1.280 5.142 4.240 1.00 0.00 O ATOM 235 N3 DT A 8 -0.170 3.278 4.833 1.00 0.00 N ATOM 236 C4 DT A 8 0.530 2.480 5.714 1.00 0.00 C ATOM 237 O4 DT A 8 0.718 1.301 5.426 1.00 0.00 O ATOM 238 C5 DT A 8 0.945 3.154 6.940 1.00 0.00 C ATOM 239 C7 DT A 8 1.680 2.371 8.014 1.00 0.00 C ATOM 240 C6 DT A 8 0.649 4.467 7.147 1.00 0.00 C ATOM 0 H5' DT A 8 2.168 9.455 6.326 1.00 0.00 H new ATOM 0 H5'' DT A 8 1.457 10.037 7.817 1.00 0.00 H new ATOM 0 H4' DT A 8 -0.217 9.601 6.062 1.00 0.00 H new ATOM 0 H3' DT A 8 -0.583 9.088 8.692 1.00 0.00 H new ATOM 0 H2' DT A 8 0.201 6.701 8.541 1.00 0.00 H new ATOM 0 H2'' DT A 8 -1.542 6.536 8.462 1.00 0.00 H new ATOM 0 H1' DT A 8 -1.580 6.533 6.074 1.00 0.00 H new ATOM 0 H3 DT A 8 -0.430 2.865 3.937 1.00 0.00 H new ATOM 0 H71 DT A 8 1.361 1.329 7.987 1.00 0.00 H new ATOM 0 H72 DT A 8 2.754 2.426 7.834 1.00 0.00 H new ATOM 0 H73 DT A 8 1.454 2.795 8.992 1.00 0.00 H new ATOM 0 H6 DT A 8 0.978 4.945 8.058 1.00 0.00 H new ATOM 253 P DC A 9 -3.251 9.020 8.709 1.00 0.00 P ATOM 254 OP1 DC A 9 -4.555 8.478 8.275 1.00 0.00 O ATOM 255 OP2 DC A 9 -3.272 10.418 9.182 1.00 0.00 O ATOM 256 O5' DC A 9 -2.690 8.127 9.933 1.00 0.00 O ATOM 257 C5' DC A 9 -3.391 7.022 10.489 1.00 0.00 C ATOM 258 C4' DC A 9 -3.571 7.239 11.995 1.00 0.00 C ATOM 259 O4' DC A 9 -2.316 7.014 12.605 1.00 0.00 O ATOM 260 C3' DC A 9 -4.022 8.664 12.366 1.00 0.00 C ATOM 261 O3' DC A 9 -5.251 8.661 13.066 1.00 0.00 O ATOM 262 C2' DC A 9 -2.861 9.210 13.191 1.00 0.00 C ATOM 263 C1' DC A 9 -2.093 7.960 13.622 1.00 0.00 C ATOM 264 N1 DC A 9 -0.628 8.192 13.687 1.00 0.00 N ATOM 265 C2 DC A 9 0.075 8.013 14.882 1.00 0.00 C ATOM 266 O2 DC A 9 -0.463 7.514 15.868 1.00 0.00 O ATOM 267 N3 DC A 9 1.386 8.371 14.953 1.00 0.00 N ATOM 268 C4 DC A 9 1.994 8.850 13.873 1.00 0.00 C ATOM 269 N4 DC A 9 3.254 9.203 14.012 1.00 0.00 N ATOM 270 C5 DC A 9 1.330 8.976 12.611 1.00 0.00 C ATOM 271 C6 DC A 9 0.030 8.615 12.565 1.00 0.00 C ATOM 0 H5' DC A 9 -2.841 6.099 10.307 1.00 0.00 H new ATOM 0 H5'' DC A 9 -4.363 6.914 10.007 1.00 0.00 H new ATOM 0 H4' DC A 9 -4.350 6.556 12.334 1.00 0.00 H new ATOM 0 H3' DC A 9 -4.225 9.288 11.495 1.00 0.00 H new ATOM 0 H2' DC A 9 -2.234 9.881 12.603 1.00 0.00 H new ATOM 0 H2'' DC A 9 -3.215 9.777 14.052 1.00 0.00 H new ATOM 0 H1' DC A 9 -2.429 7.650 14.612 1.00 0.00 H new ATOM 0 H41 DC A 9 3.770 9.577 13.215 1.00 0.00 H new ATOM 0 H42 DC A 9 3.715 9.103 14.916 1.00 0.00 H new ATOM 0 H5 DC A 9 1.845 9.343 11.736 1.00 0.00 H new ATOM 0 H6 DC A 9 -0.500 8.661 11.625 1.00 0.00 H new ATOM 283 P DT A 10 -6.630 8.570 12.243 1.00 0.00 P ATOM 284 OP1 DT A 10 -6.689 7.261 11.561 1.00 0.00 O ATOM 285 OP2 DT A 10 -6.767 9.799 11.429 1.00 0.00 O ATOM 286 O5' DT A 10 -7.794 8.505 13.352 1.00 0.00 O ATOM 287 C5' DT A 10 -8.072 9.595 14.216 1.00 0.00 C ATOM 288 C4' DT A 10 -8.212 9.076 15.651 1.00 0.00 C ATOM 289 O4' DT A 10 -6.973 8.567 16.105 1.00 0.00 O ATOM 290 C3' DT A 10 -8.618 10.160 16.662 1.00 0.00 C ATOM 291 O3' DT A 10 -9.949 9.948 17.098 1.00 0.00 O ATOM 292 C2' DT A 10 -7.644 9.973 17.828 1.00 0.00 C ATOM 293 C1' DT A 10 -6.982 8.631 17.514 1.00 0.00 C ATOM 294 N1 DT A 10 -5.592 8.497 18.025 1.00 0.00 N ATOM 295 C2 DT A 10 -5.311 7.494 18.957 1.00 0.00 C ATOM 296 O2 DT A 10 -6.176 6.853 19.547 1.00 0.00 O ATOM 297 N3 DT A 10 -3.974 7.221 19.188 1.00 0.00 N ATOM 298 C4 DT A 10 -2.901 7.868 18.603 1.00 0.00 C ATOM 299 O4 DT A 10 -1.759 7.445 18.799 1.00 0.00 O ATOM 300 C5 DT A 10 -3.281 9.013 17.779 1.00 0.00 C ATOM 301 C7 DT A 10 -2.227 9.933 17.209 1.00 0.00 C ATOM 302 C6 DT A 10 -4.584 9.284 17.516 1.00 0.00 C ATOM 0 H5' DT A 10 -8.989 10.096 13.906 1.00 0.00 H new ATOM 0 H5'' DT A 10 -7.272 10.333 14.160 1.00 0.00 H new ATOM 0 H4' DT A 10 -8.993 8.317 15.604 1.00 0.00 H new ATOM 0 H3' DT A 10 -8.578 11.164 16.239 1.00 0.00 H new ATOM 0 H2' DT A 10 -6.914 10.781 17.877 1.00 0.00 H new ATOM 0 H2'' DT A 10 -8.162 9.953 18.787 1.00 0.00 H new ATOM 0 HO3' DT A 10 -10.197 10.643 17.743 1.00 0.00 H new ATOM 0 H1' DT A 10 -7.533 7.827 18.002 1.00 0.00 H new ATOM 0 H3 DT A 10 -3.761 6.475 19.850 1.00 0.00 H new ATOM 0 H71 DT A 10 -1.366 9.958 17.877 1.00 0.00 H new ATOM 0 H72 DT A 10 -1.916 9.568 16.230 1.00 0.00 H new ATOM 0 H73 DT A 10 -2.637 10.938 17.108 1.00 0.00 H new ATOM 0 H6 DT A 10 -4.835 10.132 16.896 1.00 0.00 H new TER 316 DT A 10 HETATM 317 NA NA A 101 6.323 -5.420 12.430 1.00 0.00 NA HETATM 318 NA NA A 102 -5.692 -1.917 8.631 1.00 0.00 NA HETATM 319 NA NA A 103 0.140 6.475 17.761 1.00 0.00 NA HETATM 320 NA NA A 104 -8.589 6.368 12.353 1.00 0.00 NA HETATM 321 NA NA A 105 5.262 7.552 5.244 1.00 0.00 NA HETATM 322 NA NA A 106 -9.871 0.308 12.563 1.00 0.00 NA HETATM 323 NA NA A 107 1.290 -5.528 12.300 1.00 0.00 NA HETATM 324 NA NA A 108 9.217 -1.111 9.839 1.00 0.00 NA HETATM 325 NA NA A 109 -5.671 10.118 9.494 1.00 0.00 NA