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= -0.121 USER MOD Single : A 2 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 3 DT C7 :methyl -30:sc= -0.153 (180deg=-0.159) 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=-0.343) USER MOD Single : A 10 DT C7 :methyl 150:sc= -0.0692 (180deg=-0.0692) USER MOD Single : A 10 DT O3' : rot 180:sc= 0 USER MOD 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96 OP1 DC A 4 0.177 -3.501 11.564 1.00 0.00 O ATOM 97 OP2 DC A 4 -0.377 -4.830 13.608 1.00 0.00 O ATOM 98 O5' DC A 4 -0.101 -2.313 13.769 1.00 0.00 O ATOM 99 C5' DC A 4 1.237 -1.868 14.028 1.00 0.00 C ATOM 100 C4' DC A 4 1.755 -2.223 15.435 1.00 0.00 C ATOM 101 O4' DC A 4 0.948 -1.631 16.448 1.00 0.00 O ATOM 102 C3' DC A 4 1.858 -3.731 15.690 1.00 0.00 C ATOM 103 O3' DC A 4 3.194 -4.220 15.763 1.00 0.00 O ATOM 104 C2' DC A 4 1.098 -3.944 16.993 1.00 0.00 C ATOM 105 C1' DC A 4 0.490 -2.594 17.388 1.00 0.00 C ATOM 106 N1 DC A 4 -1.002 -2.669 17.445 1.00 0.00 N ATOM 107 C2 DC A 4 -1.619 -3.249 18.560 1.00 0.00 C ATOM 108 O2 DC A 4 -0.959 -3.550 19.552 1.00 0.00 O ATOM 109 N3 DC A 4 -2.961 -3.489 18.536 1.00 0.00 N ATOM 110 C4 DC A 4 -3.669 -3.174 17.459 1.00 0.00 C ATOM 111 N4 DC A 4 -4.957 -3.446 17.499 1.00 0.00 N ATOM 112 C5 DC A 4 -3.089 -2.552 16.310 1.00 0.00 C ATOM 113 C6 DC A 4 -1.762 -2.298 16.368 1.00 0.00 C ATOM 0 H5' DC A 4 1.281 -0.787 13.898 1.00 0.00 H new ATOM 0 H5'' DC A 4 1.904 -2.305 13.285 1.00 0.00 H new ATOM 0 H4' DC A 4 2.765 -1.815 15.478 1.00 0.00 H new ATOM 0 H3' DC A 4 1.439 -4.295 14.856 1.00 0.00 H new ATOM 0 H2' DC A 4 0.318 -4.695 16.865 1.00 0.00 H new ATOM 0 H2'' DC A 4 1.766 -4.308 17.773 1.00 0.00 H new ATOM 0 H1' DC A 4 0.807 -2.305 18.390 1.00 0.00 H new ATOM 0 H41 DC A 4 -5.550 -3.225 16.699 1.00 0.00 H new ATOM 0 H42 DC A 4 -5.362 -3.877 18.330 1.00 0.00 H new ATOM 0 H5 DC A 4 -3.679 -2.298 15.442 1.00 0.00 H new ATOM 0 H6 DC A 4 -1.288 -1.788 15.542 1.00 0.00 H new ATOM 125 P DT A 5 4.097 -4.444 14.432 1.00 0.00 P ATOM 126 OP1 DT A 5 3.225 -4.845 13.308 1.00 0.00 O ATOM 127 OP2 DT A 5 5.256 -5.306 14.747 1.00 0.00 O ATOM 128 O5' DT A 5 4.676 -2.982 14.096 1.00 0.00 O ATOM 129 C5' DT A 5 5.319 -2.197 15.088 1.00 0.00 C ATOM 130 C4' DT A 5 6.829 -2.030 14.874 1.00 0.00 C ATOM 131 O4' DT A 5 7.424 -1.200 15.855 1.00 0.00 O ATOM 132 C3' DT A 5 7.696 -3.255 14.887 1.00 0.00 C ATOM 133 O3' DT A 5 8.940 -3.078 14.214 1.00 0.00 O ATOM 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DT A 5 3.284 -2.514 18.483 1.00 0.00 H new ATOM 0 H72 DT A 5 3.544 -2.648 20.238 1.00 0.00 H new ATOM 0 H73 DT A 5 2.901 -1.140 19.547 1.00 0.00 H new ATOM 0 H6 DT A 5 5.563 -3.056 17.964 1.00 0.00 H new ATOM 157 P DA A 6 9.042 -3.141 12.597 1.00 0.00 P ATOM 158 OP1 DA A 6 8.185 -4.260 12.134 1.00 0.00 O ATOM 159 OP2 DA A 6 10.446 -3.054 12.157 1.00 0.00 O ATOM 160 O5' DA A 6 8.345 -1.781 12.105 1.00 0.00 O ATOM 161 C5' DA A 6 8.754 -0.502 12.572 1.00 0.00 C ATOM 162 C4' DA A 6 7.572 0.434 12.313 1.00 0.00 C ATOM 163 O4' DA A 6 6.574 0.397 13.289 1.00 0.00 O ATOM 164 C3' DA A 6 7.948 1.924 12.301 1.00 0.00 C ATOM 165 O3' DA A 6 8.446 2.465 11.077 1.00 0.00 O ATOM 166 C2' DA A 6 6.703 2.633 12.854 1.00 0.00 C ATOM 167 C1' DA A 6 5.724 1.494 13.117 1.00 0.00 C ATOM 168 N9 DA A 6 4.943 1.565 14.368 1.00 0.00 N ATOM 169 C8 DA A 6 5.367 1.257 15.636 1.00 0.00 C ATOM 170 N7 DA A 6 4.436 1.249 16.547 1.00 0.00 N ATOM 171 C5 DA A 6 3.290 1.544 15.811 1.00 0.00 C ATOM 172 C6 DA A 6 1.922 1.628 16.136 1.00 0.00 C ATOM 173 N6 DA A 6 1.430 1.438 17.357 1.00 0.00 N ATOM 174 N1 DA A 6 1.033 1.872 15.167 1.00 0.00 N ATOM 175 C2 DA A 6 1.458 1.992 13.913 1.00 0.00 C ATOM 176 N3 DA A 6 2.704 1.921 13.465 1.00 0.00 N ATOM 177 C4 DA A 6 3.585 1.704 14.478 1.00 0.00 C ATOM 0 H5' DA A 6 9.646 -0.161 12.046 1.00 0.00 H new ATOM 0 H5'' DA A 6 9.002 -0.534 13.633 1.00 0.00 H new ATOM 0 H4' DA A 6 7.232 0.062 11.347 1.00 0.00 H new ATOM 0 H3' DA A 6 8.834 2.086 12.915 1.00 0.00 H new ATOM 0 H2' DA A 6 6.929 3.185 13.766 1.00 0.00 H new ATOM 0 H2'' DA A 6 6.300 3.350 12.139 1.00 0.00 H new ATOM 0 H1' DA A 6 4.993 1.483 12.308 1.00 0.00 H new ATOM 0 H8 DA A 6 6.400 1.037 15.863 1.00 0.00 H new ATOM 0 H61 DA A 6 0.426 1.515 17.520 1.00 0.00 H new ATOM 0 H62 DA A 6 2.057 1.216 18.130 1.00 0.00 H new ATOM 0 H2 DA A 6 0.696 2.169 13.169 1.00 0.00 H new ATOM 189 P DT A 7 7.889 2.132 9.589 1.00 0.00 P ATOM 190 OP1 DT A 7 7.935 0.660 9.400 1.00 0.00 O ATOM 191 OP2 DT A 7 8.624 2.993 8.641 1.00 0.00 O ATOM 192 O5' DT A 7 6.353 2.628 9.626 1.00 0.00 O ATOM 193 C5' DT A 7 6.020 3.989 9.377 1.00 0.00 C ATOM 194 C4' DT A 7 4.520 4.258 9.526 1.00 0.00 C ATOM 195 O4' DT A 7 4.065 4.014 10.845 1.00 0.00 O ATOM 196 C3' DT A 7 4.181 5.722 9.215 1.00 0.00 C ATOM 197 O3' DT A 7 3.502 5.816 7.975 1.00 0.00 O ATOM 198 C2' DT A 7 3.281 6.155 10.368 1.00 0.00 C ATOM 199 C1' DT A 7 2.939 4.841 11.059 1.00 0.00 C ATOM 200 N1 DT A 7 2.668 5.041 12.504 1.00 0.00 N ATOM 201 C2 DT A 7 1.337 5.116 12.918 1.00 0.00 C ATOM 202 O2 DT A 7 0.384 5.109 12.142 1.00 0.00 O ATOM 203 N3 DT A 7 1.121 5.190 14.279 1.00 0.00 N ATOM 204 C4 DT A 7 2.095 5.226 15.260 1.00 0.00 C ATOM 205 O4 DT A 7 1.745 5.296 16.441 1.00 0.00 O ATOM 206 C5 DT A 7 3.464 5.167 14.751 1.00 0.00 C ATOM 207 C7 DT A 7 4.636 5.134 15.717 1.00 0.00 C ATOM 208 C6 DT A 7 3.702 5.095 13.414 1.00 0.00 C ATOM 0 H5' DT A 7 6.337 4.260 8.370 1.00 0.00 H new ATOM 0 H5'' DT A 7 6.571 4.628 10.067 1.00 0.00 H new ATOM 0 H4' DT A 7 4.033 3.583 8.823 1.00 0.00 H new ATOM 0 H3' DT A 7 5.066 6.352 9.128 1.00 0.00 H new ATOM 0 H2' DT A 7 3.793 6.842 11.042 1.00 0.00 H new ATOM 0 H2'' DT A 7 2.387 6.666 10.010 1.00 0.00 H new ATOM 0 H1' DT A 7 2.029 4.394 10.659 1.00 0.00 H new ATOM 0 H3 DT A 7 0.150 5.221 14.591 1.00 0.00 H new ATOM 0 H71 DT A 7 5.462 4.582 15.268 1.00 0.00 H new ATOM 0 H72 DT A 7 4.956 6.153 15.936 1.00 0.00 H new ATOM 0 H73 DT A 7 4.332 4.643 16.641 1.00 0.00 H new ATOM 0 H6 DT A 7 4.722 5.080 13.058 1.00 0.00 H new ATOM 221 P DT A 8 3.475 7.182 7.123 1.00 0.00 P ATOM 222 OP1 DT A 8 3.136 6.812 5.734 1.00 0.00 O ATOM 223 OP2 DT A 8 4.781 7.853 7.285 1.00 0.00 O ATOM 224 O5' DT A 8 2.315 8.109 7.766 1.00 0.00 O ATOM 225 C5' DT A 8 1.694 9.166 7.041 1.00 0.00 C ATOM 226 C4' DT A 8 0.267 8.839 6.548 1.00 0.00 C ATOM 227 O4' DT A 8 0.280 7.696 5.707 1.00 0.00 O ATOM 228 C3' DT A 8 -0.633 8.516 7.744 1.00 0.00 C ATOM 229 O3' DT A 8 -1.984 8.950 7.607 1.00 0.00 O ATOM 230 C2' DT A 8 -0.565 6.998 7.791 1.00 0.00 C ATOM 231 C1' DT A 8 -0.552 6.719 6.297 1.00 0.00 C ATOM 232 N1 DT A 8 -0.214 5.328 5.886 1.00 0.00 N ATOM 233 C2 DT A 8 -0.891 4.827 4.765 1.00 0.00 C ATOM 234 O2 DT A 8 -1.617 5.506 4.044 1.00 0.00 O ATOM 235 N3 DT A 8 -0.741 3.482 4.495 1.00 0.00 N ATOM 236 C4 DT A 8 -0.037 2.578 5.266 1.00 0.00 C ATOM 237 O4 DT A 8 -0.088 1.388 4.970 1.00 0.00 O ATOM 238 C5 DT A 8 0.690 3.172 6.385 1.00 0.00 C ATOM 239 C7 DT A 8 1.536 2.292 7.289 1.00 0.00 C ATOM 240 C6 DT A 8 0.594 4.503 6.648 1.00 0.00 C ATOM 0 H5' DT A 8 2.315 9.417 6.181 1.00 0.00 H new ATOM 0 H5'' DT A 8 1.654 10.052 7.674 1.00 0.00 H new ATOM 0 H4' DT A 8 -0.105 9.706 6.001 1.00 0.00 H new ATOM 0 H3' DT A 8 -0.298 9.030 8.645 1.00 0.00 H new ATOM 0 H2' DT A 8 0.328 6.631 8.296 1.00 0.00 H new ATOM 0 H2'' DT A 8 -1.422 6.553 8.296 1.00 0.00 H new ATOM 0 H1' DT A 8 -1.576 6.793 5.930 1.00 0.00 H new ATOM 0 H3 DT A 8 -1.190 3.124 3.652 1.00 0.00 H new ATOM 0 H71 DT A 8 1.106 1.291 7.328 1.00 0.00 H new ATOM 0 H72 DT A 8 2.551 2.236 6.896 1.00 0.00 H new ATOM 0 H73 DT A 8 1.559 2.717 8.293 1.00 0.00 H new ATOM 0 H6 DT A 8 1.159 4.924 7.467 1.00 0.00 H new ATOM 253 P DC A 9 -2.884 9.318 8.901 1.00 0.00 P ATOM 254 OP1 DC A 9 -4.114 10.018 8.469 1.00 0.00 O ATOM 255 OP2 DC A 9 -2.038 10.046 9.868 1.00 0.00 O ATOM 256 O5' DC A 9 -3.485 7.968 9.590 1.00 0.00 O ATOM 257 C5' DC A 9 -2.882 7.281 10.684 1.00 0.00 C ATOM 258 C4' DC A 9 -3.321 7.700 12.096 1.00 0.00 C ATOM 259 O4' DC A 9 -2.262 7.276 12.933 1.00 0.00 O ATOM 260 C3' DC A 9 -3.555 9.182 12.381 1.00 0.00 C ATOM 261 O3' DC A 9 -4.783 9.418 13.031 1.00 0.00 O ATOM 262 C2' DC A 9 -2.371 9.634 13.211 1.00 0.00 C ATOM 263 C1' DC A 9 -1.776 8.325 13.738 1.00 0.00 C ATOM 264 N1 DC A 9 -0.290 8.338 13.677 1.00 0.00 N ATOM 265 C2 DC A 9 0.444 8.220 14.861 1.00 0.00 C ATOM 266 O2 DC A 9 -0.088 7.836 15.901 1.00 0.00 O ATOM 267 N3 DC A 9 1.772 8.514 14.864 1.00 0.00 N ATOM 268 C4 DC A 9 2.360 8.881 13.733 1.00 0.00 C ATOM 269 N4 DC A 9 3.630 9.213 13.816 1.00 0.00 N ATOM 270 C5 DC A 9 1.667 8.927 12.482 1.00 0.00 C ATOM 271 C6 DC A 9 0.351 8.619 12.496 1.00 0.00 C ATOM 0 H5' DC A 9 -1.802 7.411 10.612 1.00 0.00 H new ATOM 0 H5'' DC A 9 -3.084 6.216 10.568 1.00 0.00 H new ATOM 0 H4' DC A 9 -4.304 7.256 12.253 1.00 0.00 H new ATOM 0 H3' DC A 9 -3.626 9.751 11.454 1.00 0.00 H new ATOM 0 H2' DC A 9 -1.650 10.189 12.611 1.00 0.00 H new ATOM 0 H2'' DC A 9 -2.680 10.290 14.025 1.00 0.00 H new ATOM 0 H1' DC A 9 -2.066 8.195 14.781 1.00 0.00 H new ATOM 0 H41 DC A 9 4.137 9.504 12.980 1.00 0.00 H new ATOM 0 H42 DC A 9 4.108 9.179 14.716 1.00 0.00 H new ATOM 0 H5 DC A 9 2.173 9.196 11.567 1.00 0.00 H new ATOM 0 H6 DC A 9 -0.202 8.594 11.569 1.00 0.00 H new ATOM 283 P DT A 10 -6.002 10.031 12.184 1.00 0.00 P ATOM 284 OP1 DT A 10 -6.433 9.002 11.208 1.00 0.00 O ATOM 285 OP2 DT A 10 -5.520 11.328 11.647 1.00 0.00 O ATOM 286 O5' DT A 10 -7.151 10.267 13.292 1.00 0.00 O ATOM 287 C5' DT A 10 -8.064 9.237 13.655 1.00 0.00 C ATOM 288 C4' DT A 10 -8.164 9.016 15.172 1.00 0.00 C ATOM 289 O4' DT A 10 -6.981 8.464 15.714 1.00 0.00 O ATOM 290 C3' DT A 10 -8.416 10.280 15.999 1.00 0.00 C ATOM 291 O3' DT A 10 -9.801 10.550 16.110 1.00 0.00 O ATOM 292 C2' DT A 10 -7.814 9.920 17.362 1.00 0.00 C ATOM 293 C1' DT A 10 -7.081 8.593 17.120 1.00 0.00 C ATOM 294 N1 DT A 10 -5.723 8.521 17.726 1.00 0.00 N ATOM 295 C2 DT A 10 -5.465 7.536 18.686 1.00 0.00 C ATOM 296 O2 DT A 10 -6.339 6.902 19.268 1.00 0.00 O ATOM 297 N3 DT A 10 -4.135 7.285 18.973 1.00 0.00 N ATOM 298 C4 DT A 10 -3.054 7.966 18.451 1.00 0.00 C ATOM 299 O4 DT A 10 -1.911 7.556 18.672 1.00 0.00 O ATOM 300 C5 DT A 10 -3.425 9.136 17.661 1.00 0.00 C ATOM 301 C7 DT A 10 -2.357 10.109 17.236 1.00 0.00 C ATOM 302 C6 DT A 10 -4.720 9.366 17.310 1.00 0.00 C ATOM 0 H5' DT A 10 -7.757 8.306 13.179 1.00 0.00 H new ATOM 0 H5'' DT A 10 -9.052 9.484 13.265 1.00 0.00 H new ATOM 0 H4' DT A 10 -9.019 8.345 15.246 1.00 0.00 H new ATOM 0 H3' DT A 10 -7.981 11.177 15.558 1.00 0.00 H new ATOM 0 H2' DT A 10 -7.130 10.694 17.710 1.00 0.00 H new ATOM 0 H2'' DT A 10 -8.588 9.813 18.122 1.00 0.00 H new ATOM 0 HO3' DT A 10 -9.934 11.361 16.644 1.00 0.00 H new ATOM 0 H1' DT A 10 -7.642 7.788 17.596 1.00 0.00 H new ATOM 0 H3 DT A 10 -3.936 6.529 19.629 1.00 0.00 H new ATOM 0 H71 DT A 10 -2.641 10.570 16.290 1.00 0.00 H new ATOM 0 H72 DT A 10 -2.244 10.881 17.997 1.00 0.00 H new ATOM 0 H73 DT A 10 -1.412 9.581 17.113 1.00 0.00 H new ATOM 0 H6 DT A 10 -4.963 10.222 16.698 1.00 0.00 H new TER 316 DT A 10 HETATM 317 NA NA A 101 8.967 -1.257 9.866 1.00 0.00 NA HETATM 318 NA NA A 102 1.378 -5.420 12.236 1.00 0.00 NA HETATM 319 NA NA A 103 6.505 -5.544 12.868 1.00 0.00 NA HETATM 320 NA NA A 104 -3.864 11.675 10.156 1.00 0.00 NA HETATM 321 NA NA A 105 -5.776 8.552 9.141 1.00 0.00 NA HETATM 322 NA NA A 106 -5.610 -1.767 8.491 1.00 0.00 NA HETATM 323 NA NA A 107 0.074 6.573 17.740 1.00 0.00 NA HETATM 324 NA NA A 108 5.313 7.237 5.114 1.00 0.00 NA HETATM 325 NA NA A 109 -9.725 0.028 13.023 1.00 0.00 NA