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 2.660 2.176 0.131 1.00 0.00 N ATOM 244 CA ILE A 169 3.748 1.347 -0.371 1.00 0.00 C ATOM 245 C ILE A 169 4.687 0.934 0.759 1.00 0.00 C ATOM 246 O ILE A 169 5.109 -0.215 0.843 1.00 0.00 O ATOM 247 CB ILE A 169 4.545 2.080 -1.474 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.252 1.070 -2.379 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.549 3.060 -0.878 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.317 0.263 -1.668 1.00 0.00 C ATOM 0 HA ILE A 169 3.302 0.451 -0.802 1.00 0.00 H new ATOM 0 HB ILE A 169 3.838 2.654 -2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.511 0.389 -2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.707 1.600 -3.215 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.092 3.558 -1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.021 3.804 -0.281 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.253 2.520 -0.245 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.776 -0.432 -2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.079 0.935 -1.272 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.864 -0.295 -0.849 1.00 0.00 H new ATOM 262 N ILE A 170 5.005 1.897 1.618 1.00 0.00 N ATOM 263 CA ILE A 170 5.896 1.674 2.755 1.00 0.00 C ATOM 264 C ILE A 170 5.191 0.909 3.870 1.00 0.00 C ATOM 265 O ILE A 170 5.676 -0.124 4.330 1.00 0.00 O ATOM 266 CB ILE A 170 6.428 3.005 3.326 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.829 3.954 2.194 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.606 2.751 4.253 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.790 5.012 1.896 1.00 0.00 C ATOM 0 H ILE A 170 4.654 2.852 1.547 1.00 0.00 H new ATOM 0 HA ILE A 170 6.733 1.083 2.383 1.00 0.00 H new ATOM 0 HB ILE A 170 5.631 3.477 3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.768 4.442 2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.013 3.372 1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.970 3.700 4.647 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.289 2.113 5.078 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.405 2.258 3.699 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.141 5.648 1.084 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.856 4.532 1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.623 5.619 2.786 1.00 0.00 H new ATOM 281 N LEU A 171 4.039 1.416 4.297 1.00 0.00 N ATOM 282 CA LEU A 171 3.271 0.764 5.350 1.00 0.00 C ATOM 283 C LEU A 171 2.781 -0.589 4.854 1.00 0.00 C ATOM 284 O LEU A 171 2.962 -1.614 5.508 1.00 0.00 O ATOM 285 CB LEU A 171 2.087 1.643 5.767 1.00 0.00 C ATOM 286 CG LEU A 171 0.968 0.922 6.525 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.511 0.252 7.777 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.149 1.896 6.875 1.00 0.00 C ATOM 0 H LEU A 171 3.619 2.271 3.932 1.00 0.00 H new ATOM 0 HA LEU A 171 3.908 0.616 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.461 2.455 6.391 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.662 2.099 4.873 1.00 0.00 H new ATOM 0 HG LEU A 171 0.558 0.147 5.878 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.699 -0.254 8.300 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.273 -0.476 7.499 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.950 1.005 8.431 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.936 1.368 7.413 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.248 2.694 7.503 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.559 2.324 5.960 1.00 0.00 H new ATOM 300 N ASP A 172 2.176 -0.576 3.675 1.00 0.00 N ATOM 301 CA ASP A 172 1.667 -1.788 3.052 1.00 0.00 C ATOM 302 C ASP A 172 2.808 -2.657 2.522 1.00 0.00 C ATOM 303 O ASP A 172 2.570 -3.739 1.987 1.00 0.00 O ATOM 304 CB ASP A 172 0.709 -1.435 1.913 1.00 0.00 C ATOM 305 CG ASP A 172 -0.731 -1.343 2.379 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.155 -0.239 2.781 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.434 -2.375 2.343 1.00 0.00 O ATOM 0 H ASP A 172 2.025 0.270 3.126 1.00 0.00 H new ATOM 0 HA ASP A 172 1.129 -2.356 3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.007 -0.484 1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.787 -2.188 1.129 1.00 0.00 H new ATOM 312 N ALA A 173 4.050 -2.188 2.674 1.00 0.00 N ATOM 313 CA ALA A 173 5.201 -2.947 2.209 1.00 0.00 C ATOM 314 C ALA A 173 5.432 -4.142 3.123 1.00 0.00 C ATOM 315 O ALA A 173 5.289 -5.294 2.712 1.00 0.00 O ATOM 316 CB ALA A 173 6.447 -2.072 2.162 1.00 0.00 C ATOM 0 H ALA A 173 4.277 -1.295 3.112 1.00 0.00 H new ATOM 0 HA ALA A 173 4.998 -3.301 1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.293 -2.663 1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.280 -1.237 1.481 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.660 -1.689 3.160 1.00 0.00 H new ATOM 322 N GLY A 174 5.767 -3.849 4.373 1.00 0.00 N ATOM 323 CA GLY A 174 5.990 -4.894 5.352 1.00 0.00 C ATOM 324 C GLY A 174 4.978 -4.830 6.481 1.00 0.00 C ATOM 325 O GLY A 174 4.810 -5.793 7.230 1.00 0.00 O ATOM 0 H GLY A 174 5.889 -2.900 4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.931 -5.867 4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.997 -4.802 5.760 1.00 0.00 H new ATOM 329 N TYR A 175 4.301 -3.685 6.603 1.00 0.00 N ATOM 330 CA TYR A 175 3.294 -3.477 7.643 1.00 0.00 C ATOM 331 C TYR A 175 3.934 -3.231 9.011 1.00 0.00 C ATOM 332 O TYR A 175 3.252 -2.840 9.959 1.00 0.00 O ATOM 333 CB TYR A 175 2.352 -4.679 7.725 1.00 0.00 C ATOM 334 CG TYR A 175 1.047 -4.382 8.430 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.033 -3.683 7.789 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.831 -4.802 9.737 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.160 -3.410 8.430 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.359 -4.533 10.385 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.351 -3.837 9.727 1.00 0.00 C ATOM 340 OH TYR A 175 -2.538 -3.567 10.370 1.00 0.00 O ATOM 0 H TYR A 175 4.435 -2.882 5.988 1.00 0.00 H new ATOM 0 HA TYR A 175 2.726 -2.588 7.369 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.138 -5.031 6.716 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.859 -5.492 8.245 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.179 -3.347 6.773 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.606 -5.348 10.255 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.939 -2.865 7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.511 -4.866 11.401 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.511 -3.938 11.277 1.00 0.00 H new ATOM 350 N PHE A 176 5.243 -3.453 9.112 1.00 0.00 N ATOM 351 CA PHE A 176 5.959 -3.245 10.364 1.00 0.00 C ATOM 352 C PHE A 176 6.600 -1.858 10.403 1.00 0.00 C ATOM 353 O PHE A 176 7.184 -1.461 11.411 1.00 0.00 O ATOM 354 CB PHE A 176 7.032 -4.321 10.546 1.00 0.00 C ATOM 355 CG PHE A 176 7.727 -4.258 11.876 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.150 -4.822 13.003 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.960 -3.636 12.000 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.788 -4.767 14.227 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.602 -3.577 13.222 1.00 0.00 C ATOM 360 CZ PHE A 176 9.016 -4.144 14.336 1.00 0.00 C ATOM 0 H PHE A 176 5.827 -3.777 8.341 1.00 0.00 H new ATOM 0 HA PHE A 176 5.240 -3.315 11.180 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.573 -5.303 10.431 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.773 -4.221 9.753 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.190 -5.310 12.923 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.424 -3.193 11.131 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.327 -5.210 15.097 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.561 -3.088 13.306 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.517 -4.101 15.292 1.00 0.00 H new