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 3.252 3.249 1.157 1.00 0.00 N ATOM 244 CA ILE A 169 4.173 2.250 0.630 1.00 0.00 C ATOM 245 C ILE A 169 4.795 1.443 1.762 1.00 0.00 C ATOM 246 O ILE A 169 4.934 0.228 1.672 1.00 0.00 O ATOM 247 CB ILE A 169 5.290 2.909 -0.208 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.895 1.893 -1.180 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.369 3.510 0.686 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.345 1.999 -2.585 1.00 0.00 C ATOM 0 HA ILE A 169 3.600 1.583 -0.014 1.00 0.00 H new ATOM 0 HB ILE A 169 4.847 3.721 -0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.976 2.031 -1.210 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.712 0.887 -0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.142 3.967 0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.926 4.268 1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.812 2.725 1.299 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.819 1.249 -3.219 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.268 1.832 -2.568 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.551 2.993 -2.983 1.00 0.00 H new ATOM 262 N ILE A 170 5.160 2.147 2.823 1.00 0.00 N ATOM 263 CA ILE A 170 5.772 1.536 3.996 1.00 0.00 C ATOM 264 C ILE A 170 4.763 0.677 4.747 1.00 0.00 C ATOM 265 O ILE A 170 5.102 -0.386 5.265 1.00 0.00 O ATOM 266 CB ILE A 170 6.334 2.601 4.958 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.166 3.630 4.187 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.166 1.943 6.047 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.459 4.953 3.992 1.00 0.00 C ATOM 0 H ILE A 170 5.041 3.157 2.896 1.00 0.00 H new ATOM 0 HA ILE A 170 6.592 0.912 3.639 1.00 0.00 H new ATOM 0 HB ILE A 170 5.500 3.120 5.430 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.101 3.802 4.720 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.426 3.218 3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.556 2.708 6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.543 1.248 6.611 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.996 1.401 5.593 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.106 5.633 3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.537 4.794 3.433 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.223 5.386 4.964 1.00 0.00 H new ATOM 281 N LEU A 171 3.514 1.129 4.780 1.00 0.00 N ATOM 282 CA LEU A 171 2.459 0.374 5.443 1.00 0.00 C ATOM 283 C LEU A 171 2.243 -0.926 4.688 1.00 0.00 C ATOM 284 O LEU A 171 2.316 -2.016 5.253 1.00 0.00 O ATOM 285 CB LEU A 171 1.160 1.184 5.486 1.00 0.00 C ATOM 286 CG LEU A 171 1.076 2.216 6.612 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.125 3.299 6.425 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.318 2.824 6.673 1.00 0.00 C ATOM 0 H LEU A 171 3.210 2.007 4.359 1.00 0.00 H new ATOM 0 HA LEU A 171 2.755 0.161 6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.039 1.699 4.533 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.322 0.493 5.584 1.00 0.00 H new ATOM 0 HG LEU A 171 1.273 1.711 7.558 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.049 4.023 7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 171 3.118 2.849 6.432 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.962 3.803 5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.361 3.556 7.479 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.543 3.314 5.726 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.050 2.038 6.858 1.00 0.00 H new ATOM 300 N ASP A 172 2.014 -0.792 3.390 1.00 0.00 N ATOM 301 CA ASP A 172 1.828 -1.939 2.518 1.00 0.00 C ATOM 302 C ASP A 172 3.169 -2.614 2.227 1.00 0.00 C ATOM 303 O ASP A 172 3.216 -3.673 1.602 1.00 0.00 O ATOM 304 CB ASP A 172 1.160 -1.512 1.209 1.00 0.00 C ATOM 305 CG ASP A 172 -0.298 -1.143 1.400 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.998 -1.858 2.148 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.740 -0.140 0.801 1.00 0.00 O ATOM 0 H ASP A 172 1.952 0.109 2.916 1.00 0.00 H new ATOM 0 HA ASP A 172 1.180 -2.654 3.026 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.696 -0.660 0.791 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.235 -2.323 0.484 1.00 0.00 H new ATOM 312 N ALA A 173 4.262 -1.997 2.690 1.00 0.00 N ATOM 313 CA ALA A 173 5.593 -2.547 2.478 1.00 0.00 C ATOM 314 C ALA A 173 5.811 -3.741 3.394 1.00 0.00 C ATOM 315 O ALA A 173 5.776 -4.894 2.962 1.00 0.00 O ATOM 316 CB ALA A 173 6.663 -1.497 2.735 1.00 0.00 C ATOM 0 H ALA A 173 4.245 -1.120 3.211 1.00 0.00 H new ATOM 0 HA ALA A 173 5.669 -2.868 1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.648 -1.933 2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.519 -0.657 2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.589 -1.147 3.765 1.00 0.00 H new ATOM 322 N GLY A 174 6.013 -3.448 4.673 1.00 0.00 N ATOM 323 CA GLY A 174 6.210 -4.488 5.662 1.00 0.00 C ATOM 324 C GLY A 174 5.092 -4.504 6.690 1.00 0.00 C ATOM 325 O GLY A 174 4.935 -5.474 7.432 1.00 0.00 O ATOM 0 H GLY A 174 6.044 -2.498 5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.262 -5.457 5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.165 -4.336 6.165 1.00 0.00 H new ATOM 329 N TYR A 175 4.312 -3.421 6.730 1.00 0.00 N ATOM 330 CA TYR A 175 3.196 -3.295 7.665 1.00 0.00 C ATOM 331 C TYR A 175 3.681 -3.007 9.086 1.00 0.00 C ATOM 332 O TYR A 175 3.164 -2.113 9.755 1.00 0.00 O ATOM 333 CB TYR A 175 2.334 -4.562 7.648 1.00 0.00 C ATOM 334 CG TYR A 175 0.858 -4.293 7.837 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.408 -3.461 8.855 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.086 -4.871 6.997 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.941 -3.214 9.031 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.436 -4.627 7.165 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.858 -3.799 8.183 1.00 0.00 C ATOM 340 OH TYR A 175 -3.202 -3.554 8.353 1.00 0.00 O ATOM 0 H TYR A 175 4.436 -2.613 6.119 1.00 0.00 H new ATOM 0 HA TYR A 175 2.591 -2.449 7.340 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.482 -5.079 6.700 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.676 -5.234 8.435 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.124 -3.000 9.520 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.241 -5.522 6.199 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.275 -2.566 9.828 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.157 -5.083 6.502 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.712 -4.041 7.672 1.00 0.00 H new ATOM 350 N PHE A 176 4.673 -3.767 9.548 1.00 0.00 N ATOM 351 CA PHE A 176 5.215 -3.583 10.890 1.00 0.00 C ATOM 352 C PHE A 176 6.436 -2.662 10.873 1.00 0.00 C ATOM 353 O PHE A 176 7.207 -2.623 11.832 1.00 0.00 O ATOM 354 CB PHE A 176 5.594 -4.940 11.493 1.00 0.00 C ATOM 355 CG PHE A 176 5.056 -5.155 12.878 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.696 -5.086 13.127 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.913 -5.430 13.932 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.199 -5.286 14.401 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.423 -5.630 15.208 1.00 0.00 C ATOM 360 CZ PHE A 176 4.064 -5.558 15.444 1.00 0.00 C ATOM 0 H PHE A 176 5.116 -4.514 9.013 1.00 0.00 H new ATOM 0 HA PHE A 176 4.445 -3.115 11.504 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.225 -5.733 10.842 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.680 -5.027 11.517 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.015 -4.873 12.316 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.977 -5.489 13.754 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.136 -5.230 14.581 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.102 -5.843 16.020 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.678 -5.714 16.441 1.00 0.00 H new