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 72:sc= 0.0715 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.562 2.048 -0.096 1.00 0.00 N ATOM 244 CA ILE A 169 3.811 1.334 -0.329 1.00 0.00 C ATOM 245 C ILE A 169 4.581 1.133 0.967 1.00 0.00 C ATOM 246 O ILE A 169 5.097 0.052 1.240 1.00 0.00 O ATOM 247 CB ILE A 169 4.702 2.119 -1.331 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.002 1.270 -2.569 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.005 2.594 -0.678 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.535 1.912 -3.857 1.00 0.00 C ATOM 0 HA ILE A 169 3.559 0.358 -0.744 1.00 0.00 H new ATOM 0 HB ILE A 169 4.145 3.003 -1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.076 1.091 -2.628 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.522 0.297 -2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.601 3.139 -1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.773 3.249 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.568 1.732 -0.321 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.777 1.261 -4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.457 2.066 -3.817 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.034 2.872 -3.987 1.00 0.00 H new ATOM 262 N ILE A 170 4.679 2.205 1.735 1.00 0.00 N ATOM 263 CA ILE A 170 5.415 2.203 2.984 1.00 0.00 C ATOM 264 C ILE A 170 4.671 1.468 4.095 1.00 0.00 C ATOM 265 O ILE A 170 5.267 0.683 4.833 1.00 0.00 O ATOM 266 CB ILE A 170 5.722 3.637 3.417 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.415 4.404 3.608 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.624 4.312 2.390 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.493 5.878 3.266 1.00 0.00 C ATOM 0 H ILE A 170 4.249 3.102 1.508 1.00 0.00 H new ATOM 0 HA ILE A 170 6.347 1.666 2.808 1.00 0.00 H new ATOM 0 HB ILE A 170 6.254 3.629 4.369 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.644 3.942 2.991 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.097 4.301 4.646 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.837 5.333 2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.558 3.756 2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.123 4.330 1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.521 6.342 3.431 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.237 6.360 3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.777 5.994 2.220 1.00 0.00 H new ATOM 281 N LEU A 171 3.371 1.708 4.208 1.00 0.00 N ATOM 282 CA LEU A 171 2.570 1.042 5.227 1.00 0.00 C ATOM 283 C LEU A 171 2.524 -0.456 4.943 1.00 0.00 C ATOM 284 O LEU A 171 2.907 -1.274 5.779 1.00 0.00 O ATOM 285 CB LEU A 171 1.151 1.618 5.259 1.00 0.00 C ATOM 286 CG LEU A 171 0.711 2.181 6.611 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.864 1.132 7.701 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.511 3.427 6.952 1.00 0.00 C ATOM 0 H LEU A 171 2.852 2.353 3.612 1.00 0.00 H new ATOM 0 HA LEU A 171 3.029 1.210 6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.080 2.409 4.513 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.451 0.836 4.963 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.342 2.455 6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.546 1.551 8.656 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.247 0.266 7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.908 0.827 7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.186 3.815 7.917 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.571 3.177 7.000 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.351 4.184 6.184 1.00 0.00 H new ATOM 300 N ASP A 172 2.066 -0.798 3.744 1.00 0.00 N ATOM 301 CA ASP A 172 1.979 -2.187 3.311 1.00 0.00 C ATOM 302 C ASP A 172 3.357 -2.745 2.943 1.00 0.00 C ATOM 303 O ASP A 172 3.464 -3.883 2.483 1.00 0.00 O ATOM 304 CB ASP A 172 1.030 -2.314 2.117 1.00 0.00 C ATOM 305 CG ASP A 172 -0.009 -3.399 2.316 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.055 -3.113 2.935 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.224 -4.536 1.853 1.00 0.00 O ATOM 0 H ASP A 172 1.746 -0.124 3.048 1.00 0.00 H new ATOM 0 HA ASP A 172 1.588 -2.770 4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.528 -1.360 1.952 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.608 -2.529 1.218 1.00 0.00 H new ATOM 312 N ALA A 173 4.410 -1.952 3.149 1.00 0.00 N ATOM 313 CA ALA A 173 5.761 -2.399 2.833 1.00 0.00 C ATOM 314 C ALA A 173 6.189 -3.458 3.836 1.00 0.00 C ATOM 315 O ALA A 173 6.184 -4.652 3.535 1.00 0.00 O ATOM 316 CB ALA A 173 6.734 -1.227 2.849 1.00 0.00 C ATOM 0 H ALA A 173 4.352 -1.007 3.529 1.00 0.00 H new ATOM 0 HA ALA A 173 5.768 -2.828 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.736 -1.583 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.426 -0.488 2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.737 -0.770 3.839 1.00 0.00 H new ATOM 322 N GLY A 174 6.518 -3.017 5.042 1.00 0.00 N ATOM 323 CA GLY A 174 6.897 -3.940 6.087 1.00 0.00 C ATOM 324 C GLY A 174 5.709 -4.287 6.962 1.00 0.00 C ATOM 325 O GLY A 174 5.759 -5.231 7.752 1.00 0.00 O ATOM 0 H GLY A 174 6.529 -2.034 5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.305 -4.849 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.686 -3.500 6.697 1.00 0.00 H new ATOM 329 N TYR A 175 4.632 -3.513 6.812 1.00 0.00 N ATOM 330 CA TYR A 175 3.408 -3.715 7.575 1.00 0.00 C ATOM 331 C TYR A 175 3.614 -3.353 9.043 1.00 0.00 C ATOM 332 O TYR A 175 2.944 -2.469 9.575 1.00 0.00 O ATOM 333 CB TYR A 175 2.927 -5.163 7.450 1.00 0.00 C ATOM 334 CG TYR A 175 1.647 -5.309 6.661 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.584 -4.435 6.860 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.498 -6.318 5.719 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.589 -4.563 6.140 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.328 -6.452 4.995 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.711 -5.573 5.210 1.00 0.00 C ATOM 340 OH TYR A 175 -1.878 -5.704 4.492 1.00 0.00 O ATOM 0 H TYR A 175 4.588 -2.731 6.158 1.00 0.00 H new ATOM 0 HA TYR A 175 2.644 -3.056 7.163 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.707 -5.756 6.974 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.778 -5.575 8.448 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.676 -3.643 7.589 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.310 -7.010 5.549 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.405 -3.875 6.305 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.229 -7.241 4.265 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.946 -4.974 3.842 1.00 0.00 H new ATOM 350 N PHE A 176 4.551 -4.038 9.688 1.00 0.00 N ATOM 351 CA PHE A 176 4.851 -3.786 11.090 1.00 0.00 C ATOM 352 C PHE A 176 6.051 -2.850 11.239 1.00 0.00 C ATOM 353 O PHE A 176 6.390 -2.437 12.348 1.00 0.00 O ATOM 354 CB PHE A 176 5.118 -5.103 11.822 1.00 0.00 C ATOM 355 CG PHE A 176 6.041 -6.028 11.080 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.413 -5.944 11.254 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.536 -6.982 10.211 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.264 -6.794 10.574 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.383 -7.836 9.528 1.00 0.00 C ATOM 360 CZ PHE A 176 7.748 -7.741 9.709 1.00 0.00 C ATOM 0 H PHE A 176 5.116 -4.772 9.261 1.00 0.00 H new ATOM 0 HA PHE A 176 3.983 -3.300 11.536 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.546 -4.885 12.801 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.170 -5.612 11.995 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.822 -5.206 11.928 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.469 -7.060 10.065 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.332 -6.719 10.718 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.977 -8.576 8.854 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.412 -8.405 9.176 1.00 0.00 H new