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 2.557 2.338 0.021 1.00 0.00 N ATOM 244 CA ILE A 169 3.727 1.577 -0.394 1.00 0.00 C ATOM 245 C ILE A 169 4.618 1.240 0.794 1.00 0.00 C ATOM 246 O ILE A 169 5.183 0.153 0.865 1.00 0.00 O ATOM 247 CB ILE A 169 4.557 2.346 -1.438 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.843 3.766 -0.934 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.835 2.357 -2.781 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.563 4.866 -1.942 1.00 0.00 C ATOM 0 HA ILE A 169 3.357 0.654 -0.840 1.00 0.00 H new ATOM 0 HB ILE A 169 5.513 1.844 -1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.243 3.948 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.889 3.826 -0.632 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.432 2.904 -3.511 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.690 1.333 -3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.865 2.842 -2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.794 5.834 -1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.182 4.715 -2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 169 3.511 4.839 -2.227 1.00 0.00 H new ATOM 262 N ILE A 170 4.736 2.185 1.719 1.00 0.00 N ATOM 263 CA ILE A 170 5.557 2.010 2.913 1.00 0.00 C ATOM 264 C ILE A 170 4.826 1.206 3.985 1.00 0.00 C ATOM 265 O ILE A 170 5.404 0.314 4.605 1.00 0.00 O ATOM 266 CB ILE A 170 5.980 3.368 3.499 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.483 4.299 2.392 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.049 3.175 4.565 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.375 3.617 1.376 1.00 0.00 C ATOM 0 H ILE A 170 4.268 3.090 1.664 1.00 0.00 H new ATOM 0 HA ILE A 170 6.445 1.458 2.606 1.00 0.00 H new ATOM 0 HB ILE A 170 5.109 3.831 3.964 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.625 4.731 1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.031 5.125 2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.338 4.145 4.970 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.655 2.550 5.366 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.921 2.692 4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.691 4.341 0.625 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.252 3.209 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.825 2.809 0.893 1.00 0.00 H new ATOM 281 N LEU A 171 3.553 1.527 4.202 1.00 0.00 N ATOM 282 CA LEU A 171 2.758 0.824 5.202 1.00 0.00 C ATOM 283 C LEU A 171 2.597 -0.634 4.800 1.00 0.00 C ATOM 284 O LEU A 171 2.991 -1.544 5.531 1.00 0.00 O ATOM 285 CB LEU A 171 1.386 1.489 5.355 1.00 0.00 C ATOM 286 CG LEU A 171 1.154 2.197 6.690 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.054 1.185 7.819 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.269 3.197 6.963 1.00 0.00 C ATOM 0 H LEU A 171 3.054 2.263 3.703 1.00 0.00 H new ATOM 0 HA LEU A 171 3.273 0.872 6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.259 2.213 4.550 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.615 0.730 5.225 1.00 0.00 H new ATOM 0 HG LEU A 171 0.211 2.741 6.633 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.889 1.707 8.762 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.221 0.508 7.628 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.980 0.613 7.878 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.088 3.692 7.917 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.225 2.675 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.293 3.941 6.167 1.00 0.00 H new ATOM 300 N ASP A 172 2.036 -0.844 3.616 1.00 0.00 N ATOM 301 CA ASP A 172 1.839 -2.183 3.081 1.00 0.00 C ATOM 302 C ASP A 172 3.165 -2.788 2.609 1.00 0.00 C ATOM 303 O ASP A 172 3.191 -3.902 2.087 1.00 0.00 O ATOM 304 CB ASP A 172 0.833 -2.153 1.925 1.00 0.00 C ATOM 305 CG ASP A 172 -0.323 -3.110 2.143 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.272 -2.740 2.867 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.278 -4.229 1.591 1.00 0.00 O ATOM 0 H ASP A 172 1.707 -0.097 3.004 1.00 0.00 H new ATOM 0 HA ASP A 172 1.443 -2.810 3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.447 -1.140 1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.343 -2.408 0.996 1.00 0.00 H new ATOM 312 N ALA A 173 4.267 -2.058 2.803 1.00 0.00 N ATOM 313 CA ALA A 173 5.578 -2.547 2.402 1.00 0.00 C ATOM 314 C ALA A 173 6.010 -3.662 3.342 1.00 0.00 C ATOM 315 O ALA A 173 6.315 -4.776 2.916 1.00 0.00 O ATOM 316 CB ALA A 173 6.600 -1.416 2.416 1.00 0.00 C ATOM 0 H ALA A 173 4.272 -1.133 3.233 1.00 0.00 H new ATOM 0 HA ALA A 173 5.517 -2.935 1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.574 -1.802 2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.288 -0.635 1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.671 -1.002 3.422 1.00 0.00 H new ATOM 322 N GLY A 174 6.005 -3.349 4.631 1.00 0.00 N ATOM 323 CA GLY A 174 6.366 -4.320 5.644 1.00 0.00 C ATOM 324 C GLY A 174 5.292 -4.453 6.711 1.00 0.00 C ATOM 325 O GLY A 174 5.337 -5.368 7.532 1.00 0.00 O ATOM 0 H GLY A 174 5.754 -2.430 4.995 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.533 -5.289 5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.306 -4.026 6.110 1.00 0.00 H new ATOM 329 N TYR A 175 4.319 -3.536 6.691 1.00 0.00 N ATOM 330 CA TYR A 175 3.213 -3.539 7.648 1.00 0.00 C ATOM 331 C TYR A 175 3.688 -3.198 9.064 1.00 0.00 C ATOM 332 O TYR A 175 3.135 -2.309 9.709 1.00 0.00 O ATOM 333 CB TYR A 175 2.492 -4.896 7.634 1.00 0.00 C ATOM 334 CG TYR A 175 1.673 -5.175 8.877 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.827 -4.209 9.405 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.752 -6.403 9.522 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.080 -4.459 10.542 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.008 -6.661 10.659 1.00 0.00 C ATOM 339 CZ TYR A 175 0.176 -5.685 11.164 1.00 0.00 C ATOM 340 OH TYR A 175 -0.563 -5.938 12.296 1.00 0.00 O ATOM 0 H TYR A 175 4.278 -2.775 6.013 1.00 0.00 H new ATOM 0 HA TYR A 175 2.510 -2.764 7.341 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.837 -4.938 6.764 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.232 -5.687 7.515 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.751 -3.247 8.920 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.405 -7.168 9.129 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.575 -3.698 10.940 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.079 -7.621 11.148 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.381 -6.849 12.609 1.00 0.00 H new ATOM 350 N PHE A 176 4.698 -3.914 9.548 1.00 0.00 N ATOM 351 CA PHE A 176 5.220 -3.681 10.890 1.00 0.00 C ATOM 352 C PHE A 176 6.383 -2.691 10.878 1.00 0.00 C ATOM 353 O PHE A 176 7.057 -2.505 11.893 1.00 0.00 O ATOM 354 CB PHE A 176 5.671 -5.002 11.515 1.00 0.00 C ATOM 355 CG PHE A 176 6.723 -5.712 10.712 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.066 -5.423 10.896 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.370 -6.667 9.772 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.036 -6.072 10.158 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.335 -7.320 9.030 1.00 0.00 C ATOM 360 CZ PHE A 176 8.670 -7.023 9.223 1.00 0.00 C ATOM 0 H PHE A 176 5.170 -4.658 9.033 1.00 0.00 H new ATOM 0 HA PHE A 176 4.417 -3.249 11.487 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.057 -4.809 12.516 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.807 -5.656 11.627 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.357 -4.681 11.625 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.328 -6.904 9.618 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.079 -5.837 10.311 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.046 -8.062 8.300 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.427 -7.532 8.645 1.00 0.00 H new