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 3.161 3.036 0.488 1.00 0.00 N ATOM 244 CA ILE A 169 4.030 1.988 -0.042 1.00 0.00 C ATOM 245 C ILE A 169 4.770 1.289 1.085 1.00 0.00 C ATOM 246 O ILE A 169 4.884 0.065 1.120 1.00 0.00 O ATOM 247 CB ILE A 169 5.074 2.569 -1.021 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.754 1.443 -1.801 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.117 3.406 -0.276 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.556 1.930 -2.988 1.00 0.00 C ATOM 0 HA ILE A 169 3.393 1.278 -0.570 1.00 0.00 H new ATOM 0 HB ILE A 169 4.555 3.221 -1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.412 0.892 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.995 0.742 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.840 3.804 -0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.623 4.230 0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.632 2.781 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.010 1.078 -3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.898 2.455 -3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.338 2.608 -2.645 1.00 0.00 H new ATOM 262 N ILE A 170 5.286 2.103 1.982 1.00 0.00 N ATOM 263 CA ILE A 170 6.056 1.645 3.122 1.00 0.00 C ATOM 264 C ILE A 170 5.173 1.000 4.186 1.00 0.00 C ATOM 265 O ILE A 170 5.578 0.039 4.840 1.00 0.00 O ATOM 266 CB ILE A 170 6.840 2.811 3.738 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.934 4.028 3.893 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.053 3.145 2.881 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.767 4.488 5.321 1.00 0.00 C ATOM 0 H ILE A 170 5.181 3.117 1.940 1.00 0.00 H new ATOM 0 HA ILE A 170 6.751 0.887 2.759 1.00 0.00 H new ATOM 0 HB ILE A 170 7.193 2.516 4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.340 4.849 3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.953 3.793 3.480 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.599 3.974 3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.704 2.273 2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.725 3.427 1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.110 5.357 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.331 3.684 5.914 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.740 4.756 5.733 1.00 0.00 H new ATOM 281 N LEU A 171 3.961 1.520 4.351 1.00 0.00 N ATOM 282 CA LEU A 171 3.030 0.960 5.333 1.00 0.00 C ATOM 283 C LEU A 171 2.705 -0.478 4.947 1.00 0.00 C ATOM 284 O LEU A 171 3.044 -1.420 5.662 1.00 0.00 O ATOM 285 CB LEU A 171 1.716 1.767 5.442 1.00 0.00 C ATOM 286 CG LEU A 171 1.668 3.124 4.726 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.809 4.021 5.184 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.694 2.936 3.220 1.00 0.00 C ATOM 0 H LEU A 171 3.601 2.317 3.827 1.00 0.00 H new ATOM 0 HA LEU A 171 3.518 1.005 6.307 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.907 1.150 5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.508 1.934 6.499 1.00 0.00 H new ATOM 0 HG LEU A 171 0.731 3.615 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.753 4.976 4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.731 4.189 6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.762 3.541 4.960 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.659 3.910 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.610 2.419 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.832 2.345 2.912 1.00 0.00 H new ATOM 300 N ASP A 172 2.064 -0.630 3.796 1.00 0.00 N ATOM 301 CA ASP A 172 1.701 -1.939 3.272 1.00 0.00 C ATOM 302 C ASP A 172 2.918 -2.669 2.701 1.00 0.00 C ATOM 303 O ASP A 172 2.786 -3.762 2.150 1.00 0.00 O ATOM 304 CB ASP A 172 0.626 -1.797 2.193 1.00 0.00 C ATOM 305 CG ASP A 172 -0.698 -1.318 2.758 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.693 -0.725 3.856 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.737 -1.536 2.101 1.00 0.00 O ATOM 0 H ASP A 172 1.782 0.149 3.201 1.00 0.00 H new ATOM 0 HA ASP A 172 1.308 -2.531 4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.969 -1.096 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.481 -2.758 1.699 1.00 0.00 H new ATOM 312 N ALA A 173 4.107 -2.075 2.837 1.00 0.00 N ATOM 313 CA ALA A 173 5.324 -2.699 2.333 1.00 0.00 C ATOM 314 C ALA A 173 5.673 -3.896 3.204 1.00 0.00 C ATOM 315 O ALA A 173 5.632 -5.043 2.759 1.00 0.00 O ATOM 316 CB ALA A 173 6.478 -1.707 2.323 1.00 0.00 C ATOM 0 H ALA A 173 4.248 -1.171 3.288 1.00 0.00 H new ATOM 0 HA ALA A 173 5.152 -3.028 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.375 -2.196 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.226 -0.862 1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.661 -1.351 3.337 1.00 0.00 H new ATOM 322 N GLY A 174 5.982 -3.611 4.461 1.00 0.00 N ATOM 323 CA GLY A 174 6.299 -4.655 5.413 1.00 0.00 C ATOM 324 C GLY A 174 5.223 -4.772 6.476 1.00 0.00 C ATOM 325 O GLY A 174 5.120 -5.789 7.163 1.00 0.00 O ATOM 0 H GLY A 174 6.019 -2.665 4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.404 -5.607 4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.258 -4.442 5.885 1.00 0.00 H new ATOM 329 N TYR A 175 4.414 -3.717 6.607 1.00 0.00 N ATOM 330 CA TYR A 175 3.325 -3.670 7.582 1.00 0.00 C ATOM 331 C TYR A 175 3.839 -3.382 8.995 1.00 0.00 C ATOM 332 O TYR A 175 3.137 -2.775 9.804 1.00 0.00 O ATOM 333 CB TYR A 175 2.537 -4.985 7.575 1.00 0.00 C ATOM 334 CG TYR A 175 1.049 -4.800 7.772 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.339 -3.869 7.023 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.353 -5.556 8.708 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.020 -3.697 7.202 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.007 -5.390 8.891 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.688 -4.459 8.136 1.00 0.00 C ATOM 340 OH TYR A 175 -3.042 -4.290 8.316 1.00 0.00 O ATOM 0 H TYR A 175 4.497 -2.873 6.040 1.00 0.00 H new ATOM 0 HA TYR A 175 2.666 -2.853 7.289 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.709 -5.497 6.628 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.921 -5.633 8.362 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.858 -3.270 6.289 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.884 -6.285 9.302 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.557 -2.968 6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.533 -5.986 9.622 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.359 -4.905 9.010 1.00 0.00 H new ATOM 350 N PHE A 176 5.062 -3.818 9.294 1.00 0.00 N ATOM 351 CA PHE A 176 5.650 -3.600 10.612 1.00 0.00 C ATOM 352 C PHE A 176 6.584 -2.390 10.612 1.00 0.00 C ATOM 353 O PHE A 176 7.366 -2.203 11.544 1.00 0.00 O ATOM 354 CB PHE A 176 6.416 -4.849 11.057 1.00 0.00 C ATOM 355 CG PHE A 176 6.132 -5.255 12.474 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.885 -4.743 13.520 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.113 -6.149 12.761 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.626 -5.117 14.825 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.850 -6.526 14.065 1.00 0.00 C ATOM 360 CZ PHE A 176 5.607 -6.010 15.097 1.00 0.00 C ATOM 0 H PHE A 176 5.663 -4.323 8.642 1.00 0.00 H new ATOM 0 HA PHE A 176 4.839 -3.402 11.313 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.163 -5.676 10.393 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.485 -4.668 10.947 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.682 -4.045 13.313 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.518 -6.556 11.957 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.219 -4.712 15.631 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.053 -7.224 14.276 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.403 -6.304 16.116 1.00 0.00 H new