USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 3.065 2.761 0.236 1.00 0.00 N ATOM 244 CA ILE A 169 3.990 1.669 -0.086 1.00 0.00 C ATOM 245 C ILE A 169 4.759 1.179 1.144 1.00 0.00 C ATOM 246 O ILE A 169 5.004 -0.015 1.290 1.00 0.00 O ATOM 247 CB ILE A 169 4.993 2.081 -1.199 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.075 0.992 -2.273 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.380 2.366 -0.626 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.029 1.532 -3.685 1.00 0.00 C ATOM 0 HA ILE A 169 3.374 0.847 -0.451 1.00 0.00 H new ATOM 0 HB ILE A 169 4.625 3.001 -1.654 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.998 0.429 -2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.251 0.292 -2.133 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.055 2.651 -1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.315 3.179 0.097 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.761 1.472 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.092 0.705 -4.393 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.094 2.071 -3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.868 2.209 -3.843 1.00 0.00 H new ATOM 262 N ILE A 170 5.149 2.109 2.009 1.00 0.00 N ATOM 263 CA ILE A 170 5.907 1.782 3.211 1.00 0.00 C ATOM 264 C ILE A 170 5.043 1.071 4.245 1.00 0.00 C ATOM 265 O ILE A 170 5.492 0.129 4.897 1.00 0.00 O ATOM 266 CB ILE A 170 6.506 3.052 3.842 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.268 3.859 2.790 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.419 2.690 5.006 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.456 4.987 2.191 1.00 0.00 C ATOM 0 H ILE A 170 4.950 3.103 1.898 1.00 0.00 H new ATOM 0 HA ILE A 170 6.710 1.111 2.907 1.00 0.00 H new ATOM 0 HB ILE A 170 5.692 3.667 4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.170 4.271 3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.589 3.189 1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.834 3.600 5.440 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.847 2.154 5.764 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.231 2.056 4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.058 5.517 1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.567 4.580 1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.157 5.678 2.979 1.00 0.00 H new ATOM 281 N LEU A 171 3.799 1.514 4.386 1.00 0.00 N ATOM 282 CA LEU A 171 2.884 0.896 5.337 1.00 0.00 C ATOM 283 C LEU A 171 2.611 -0.541 4.914 1.00 0.00 C ATOM 284 O LEU A 171 2.915 -1.487 5.637 1.00 0.00 O ATOM 285 CB LEU A 171 1.569 1.679 5.404 1.00 0.00 C ATOM 286 CG LEU A 171 1.638 3.019 6.145 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.709 2.798 7.650 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.828 3.837 5.664 1.00 0.00 C ATOM 0 H LEU A 171 3.404 2.292 3.859 1.00 0.00 H new ATOM 0 HA LEU A 171 3.341 0.906 6.326 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.223 1.863 4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.818 1.054 5.888 1.00 0.00 H new ATOM 0 HG LEU A 171 0.729 3.578 5.926 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.757 3.762 8.157 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.822 2.258 7.981 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.599 2.216 7.891 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.860 4.784 6.202 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.749 3.284 5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.729 4.029 4.596 1.00 0.00 H new ATOM 300 N ASP A 172 2.053 -0.685 3.719 1.00 0.00 N ATOM 301 CA ASP A 172 1.746 -1.992 3.154 1.00 0.00 C ATOM 302 C ASP A 172 3.010 -2.700 2.658 1.00 0.00 C ATOM 303 O ASP A 172 2.929 -3.785 2.083 1.00 0.00 O ATOM 304 CB ASP A 172 0.746 -1.849 2.007 1.00 0.00 C ATOM 305 CG ASP A 172 0.208 -3.188 1.542 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.745 -3.696 2.170 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.738 -3.728 0.549 1.00 0.00 O ATOM 0 H ASP A 172 1.801 0.098 3.116 1.00 0.00 H new ATOM 0 HA ASP A 172 1.306 -2.600 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.083 -1.218 2.327 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.227 -1.343 1.170 1.00 0.00 H new ATOM 312 N ALA A 173 4.179 -2.094 2.885 1.00 0.00 N ATOM 313 CA ALA A 173 5.435 -2.697 2.457 1.00 0.00 C ATOM 314 C ALA A 173 5.746 -3.896 3.338 1.00 0.00 C ATOM 315 O ALA A 173 5.661 -5.045 2.905 1.00 0.00 O ATOM 316 CB ALA A 173 6.569 -1.684 2.528 1.00 0.00 C ATOM 0 H ALA A 173 4.277 -1.196 3.358 1.00 0.00 H new ATOM 0 HA ALA A 173 5.336 -3.024 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.498 -2.154 2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.344 -0.839 1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.679 -1.332 3.554 1.00 0.00 H new ATOM 322 N GLY A 174 6.073 -3.611 4.590 1.00 0.00 N ATOM 323 CA GLY A 174 6.356 -4.660 5.547 1.00 0.00 C ATOM 324 C GLY A 174 5.240 -4.784 6.567 1.00 0.00 C ATOM 325 O GLY A 174 5.138 -5.789 7.270 1.00 0.00 O ATOM 0 H GLY A 174 6.148 -2.664 4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.483 -5.608 5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.296 -4.448 6.056 1.00 0.00 H new ATOM 329 N TYR A 175 4.400 -3.746 6.640 1.00 0.00 N ATOM 330 CA TYR A 175 3.271 -3.703 7.567 1.00 0.00 C ATOM 331 C TYR A 175 3.724 -3.449 9.007 1.00 0.00 C ATOM 332 O TYR A 175 2.913 -3.096 9.863 1.00 0.00 O ATOM 333 CB TYR A 175 2.463 -5.003 7.497 1.00 0.00 C ATOM 334 CG TYR A 175 1.181 -4.963 8.298 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.166 -5.333 9.637 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.013 -4.557 7.715 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.003 -5.299 10.372 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.186 -4.521 8.445 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.176 -4.893 9.772 1.00 0.00 C ATOM 340 OH TYR A 175 -2.343 -4.858 10.501 1.00 0.00 O ATOM 0 H TYR A 175 4.486 -2.914 6.057 1.00 0.00 H new ATOM 0 HA TYR A 175 2.638 -2.870 7.262 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.224 -5.217 6.455 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.081 -5.825 7.857 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.083 -5.652 10.111 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.025 -4.265 6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.002 -5.589 11.412 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.106 -4.203 7.978 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.076 -4.548 9.930 1.00 0.00 H new ATOM 350 N PHE A 176 5.016 -3.627 9.273 1.00 0.00 N ATOM 351 CA PHE A 176 5.559 -3.415 10.609 1.00 0.00 C ATOM 352 C PHE A 176 6.399 -2.141 10.663 1.00 0.00 C ATOM 353 O PHE A 176 6.602 -1.565 11.732 1.00 0.00 O ATOM 354 CB PHE A 176 6.406 -4.615 11.028 1.00 0.00 C ATOM 355 CG PHE A 176 5.596 -5.844 11.331 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.450 -5.761 12.105 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.982 -7.082 10.841 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.704 -6.891 12.385 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.239 -8.214 11.117 1.00 0.00 C ATOM 360 CZ PHE A 176 4.099 -8.118 11.889 1.00 0.00 C ATOM 0 H PHE A 176 5.705 -3.918 8.580 1.00 0.00 H new ATOM 0 HA PHE A 176 4.724 -3.305 11.301 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.116 -4.844 10.233 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.990 -4.348 11.909 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.136 -4.804 12.494 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.873 -7.163 10.237 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.813 -6.814 12.991 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.550 -9.173 10.729 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.516 -9.001 12.105 1.00 0.00 H new