USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0962 USER MOD Single : A 26 SER OG : rot 84:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 16.307 10.120 5.862 1.00 63.50 N ATOM 204 CA TYR A 14 16.817 9.652 7.140 1.00 44.03 C ATOM 205 C TYR A 14 18.007 10.499 7.598 1.00 34.52 C ATOM 206 O TYR A 14 18.085 10.885 8.763 1.00 5.13 O ATOM 207 CB TYR A 14 17.289 8.216 6.905 1.00 24.32 C ATOM 208 CG TYR A 14 18.791 8.012 7.116 1.00 60.04 C ATOM 209 CD1 TYR A 14 19.351 8.239 8.356 1.00 2.41 C ATOM 210 CD2 TYR A 14 19.586 7.601 6.065 1.00 74.34 C ATOM 211 CE1 TYR A 14 20.765 8.048 8.554 1.00 34.31 C ATOM 212 CE2 TYR A 14 20.999 7.409 6.263 1.00 50.05 C ATOM 213 CZ TYR A 14 21.519 7.642 7.497 1.00 13.05 C ATOM 214 OH TYR A 14 22.854 7.461 7.684 1.00 34.14 O ATOM 0 HA TYR A 14 16.047 9.718 7.909 1.00 44.03 H new ATOM 0 HB2 TYR A 14 16.745 7.551 7.576 1.00 24.32 H new ATOM 0 HB3 TYR A 14 17.032 7.922 5.887 1.00 24.32 H new ATOM 0 HD1 TYR A 14 18.729 8.560 9.179 1.00 2.41 H new ATOM 0 HD2 TYR A 14 19.148 7.423 5.094 1.00 74.34 H new ATOM 0 HE1 TYR A 14 21.216 8.223 9.519 1.00 34.31 H new ATOM 0 HE2 TYR A 14 21.632 7.087 5.449 1.00 50.05 H new ATOM 0 HH TYR A 14 23.265 7.169 6.844 1.00 34.14 H new ATOM 224 N LYS A 15 18.902 10.762 6.658 1.00 22.30 N ATOM 225 CA LYS A 15 20.084 11.555 6.951 1.00 54.31 C ATOM 226 C LYS A 15 19.655 12.906 7.527 1.00 2.33 C ATOM 227 O LYS A 15 20.448 13.589 8.173 1.00 5.31 O ATOM 228 CB LYS A 15 20.973 11.670 5.711 1.00 20.22 C ATOM 229 CG LYS A 15 20.471 12.772 4.776 1.00 72.20 C ATOM 230 CD LYS A 15 21.089 14.123 5.139 1.00 5.21 C ATOM 231 CE LYS A 15 20.178 15.276 4.712 1.00 22.33 C ATOM 232 NZ LYS A 15 20.778 16.019 3.582 1.00 53.14 N ATOM 0 H LYS A 15 18.833 10.440 5.693 1.00 22.30 H new ATOM 0 HA LYS A 15 20.695 11.064 7.708 1.00 54.31 H new ATOM 0 HB2 LYS A 15 21.998 11.884 6.013 1.00 20.22 H new ATOM 0 HB3 LYS A 15 20.989 10.718 5.181 1.00 20.22 H new ATOM 0 HG2 LYS A 15 20.719 12.520 3.745 1.00 72.20 H new ATOM 0 HG3 LYS A 15 19.385 12.837 4.836 1.00 72.20 H new ATOM 0 HD2 LYS A 15 21.262 14.171 6.214 1.00 5.21 H new ATOM 0 HD3 LYS A 15 22.060 14.224 4.655 1.00 5.21 H new ATOM 0 HE2 LYS A 15 19.202 14.888 4.422 1.00 22.33 H new ATOM 0 HE3 LYS A 15 20.016 15.950 5.553 1.00 22.33 H new ATOM 0 HZ1 LYS A 15 20.147 16.798 3.305 1.00 53.14 H new ATOM 0 HZ2 LYS A 15 21.699 16.406 3.871 1.00 53.14 H new ATOM 0 HZ3 LYS A 15 20.910 15.376 2.775 1.00 53.14 H new ATOM 245 N SER A 16 18.402 13.251 7.273 1.00 15.30 N ATOM 246 CA SER A 16 17.858 14.508 7.759 1.00 41.34 C ATOM 247 C SER A 16 17.612 14.424 9.266 1.00 2.54 C ATOM 248 O SER A 16 18.043 15.297 10.019 1.00 41.12 O ATOM 249 CB SER A 16 16.562 14.867 7.029 1.00 61.43 C ATOM 250 OG SER A 16 15.435 14.844 7.900 1.00 33.50 O ATOM 0 H SER A 16 17.747 12.682 6.737 1.00 15.30 H new ATOM 0 HA SER A 16 18.585 15.295 7.559 1.00 41.34 H new ATOM 0 HB2 SER A 16 16.658 15.858 6.586 1.00 61.43 H new ATOM 0 HB3 SER A 16 16.401 14.166 6.210 1.00 61.43 H new ATOM 0 HG SER A 16 14.628 15.080 7.397 1.00 33.50 H new ATOM 256 N ALA A 17 16.920 13.366 9.663 1.00 45.31 N ATOM 257 CA ALA A 17 16.612 13.157 11.067 1.00 1.13 C ATOM 258 C ALA A 17 17.913 12.952 11.846 1.00 63.24 C ATOM 259 O ALA A 17 17.920 12.998 13.075 1.00 55.33 O ATOM 260 CB ALA A 17 15.655 11.972 11.209 1.00 71.11 C ATOM 0 H ALA A 17 16.564 12.644 9.036 1.00 45.31 H new ATOM 0 HA ALA A 17 16.113 14.032 11.484 1.00 1.13 H new ATOM 0 HB1 ALA A 17 15.424 11.815 12.263 1.00 71.11 H new ATOM 0 HB2 ALA A 17 14.735 12.180 10.663 1.00 71.11 H new ATOM 0 HB3 ALA A 17 16.123 11.075 10.803 1.00 71.11 H new ATOM 266 N VAL A 18 18.984 12.729 11.098 1.00 51.14 N ATOM 267 CA VAL A 18 20.288 12.517 11.702 1.00 21.40 C ATOM 268 C VAL A 18 20.867 13.863 12.142 1.00 61.22 C ATOM 269 O VAL A 18 21.613 13.933 13.118 1.00 74.13 O ATOM 270 CB VAL A 18 21.199 11.763 10.730 1.00 34.04 C ATOM 271 CG1 VAL A 18 22.673 12.038 11.035 1.00 55.22 C ATOM 272 CG2 VAL A 18 20.904 10.262 10.756 1.00 64.32 C ATOM 0 H VAL A 18 18.975 12.691 10.079 1.00 51.14 H new ATOM 0 HA VAL A 18 20.199 11.895 12.593 1.00 21.40 H new ATOM 0 HB VAL A 18 20.992 12.128 9.724 1.00 34.04 H new ATOM 0 HG11 VAL A 18 23.299 11.490 10.330 1.00 55.22 H new ATOM 0 HG12 VAL A 18 22.871 13.106 10.942 1.00 55.22 H new ATOM 0 HG13 VAL A 18 22.901 11.714 12.050 1.00 55.22 H new ATOM 0 HG21 VAL A 18 21.565 9.749 10.057 1.00 64.32 H new ATOM 0 HG22 VAL A 18 21.070 9.876 11.762 1.00 64.32 H new ATOM 0 HG23 VAL A 18 19.867 10.090 10.468 1.00 64.32 H new ATOM 282 N GLY A 19 20.502 14.898 11.400 1.00 10.45 N ATOM 283 CA GLY A 19 20.976 16.239 11.702 1.00 72.43 C ATOM 284 C GLY A 19 20.656 16.621 13.148 1.00 11.12 C ATOM 285 O GLY A 19 21.555 16.947 13.921 1.00 23.24 O ATOM 0 H GLY A 19 19.884 14.836 10.591 1.00 10.45 H new ATOM 0 HA2 GLY A 19 22.052 16.294 11.537 1.00 72.43 H new ATOM 0 HA3 GLY A 19 20.513 16.954 11.022 1.00 72.43 H new ATOM 289 N PRO A 20 19.338 16.567 13.479 1.00 53.53 N ATOM 290 CA PRO A 20 18.888 16.904 14.819 1.00 51.44 C ATOM 291 C PRO A 20 19.217 15.783 15.806 1.00 74.42 C ATOM 292 O PRO A 20 19.358 16.026 17.003 1.00 10.11 O ATOM 293 CB PRO A 20 17.395 17.156 14.681 1.00 62.02 C ATOM 294 CG PRO A 20 16.981 16.502 13.373 1.00 62.52 C ATOM 295 CD PRO A 20 18.245 16.186 12.589 1.00 12.21 C ATOM 0 HA PRO A 20 19.391 17.783 15.223 1.00 51.44 H new ATOM 0 HB2 PRO A 20 16.848 16.729 15.521 1.00 62.02 H new ATOM 0 HB3 PRO A 20 17.179 18.224 14.669 1.00 62.02 H new ATOM 0 HG2 PRO A 20 16.413 15.592 13.564 1.00 62.52 H new ATOM 0 HG3 PRO A 20 16.334 17.167 12.802 1.00 62.52 H new ATOM 0 HD2 PRO A 20 18.296 15.129 12.329 1.00 12.21 H new ATOM 0 HD3 PRO A 20 18.282 16.746 11.654 1.00 12.21 H new ATOM 303 N ALA A 21 19.329 14.578 15.267 1.00 71.53 N ATOM 304 CA ALA A 21 19.639 13.417 16.085 1.00 15.51 C ATOM 305 C ALA A 21 20.901 13.698 16.902 1.00 22.34 C ATOM 306 O ALA A 21 21.106 13.102 17.959 1.00 62.33 O ATOM 307 CB ALA A 21 19.785 12.185 15.190 1.00 50.41 C ATOM 0 H ALA A 21 19.211 14.380 14.273 1.00 71.53 H new ATOM 0 HA ALA A 21 18.830 13.214 16.787 1.00 15.51 H new ATOM 0 HB1 ALA A 21 20.017 11.315 15.804 1.00 50.41 H new ATOM 0 HB2 ALA A 21 18.852 12.012 14.654 1.00 50.41 H new ATOM 0 HB3 ALA A 21 20.590 12.349 14.474 1.00 50.41 H new ATOM 313 N ASP A 22 21.715 14.605 16.383 1.00 53.13 N ATOM 314 CA ASP A 22 22.952 14.972 17.051 1.00 33.31 C ATOM 315 C ASP A 22 22.627 15.779 18.310 1.00 74.35 C ATOM 316 O ASP A 22 23.326 15.675 19.316 1.00 61.21 O ATOM 317 CB ASP A 22 23.830 15.839 16.147 1.00 21.21 C ATOM 318 CG ASP A 22 25.331 15.554 16.238 1.00 53.31 C ATOM 319 OD1 ASP A 22 26.161 16.358 15.789 1.00 64.25 O ATOM 320 OD2 ASP A 22 25.641 14.438 16.806 1.00 14.40 O ATOM 0 H ASP A 22 21.542 15.097 15.507 1.00 53.13 H new ATOM 0 HA ASP A 22 23.486 14.055 17.300 1.00 33.31 H new ATOM 0 HB2 ASP A 22 23.511 15.700 15.114 1.00 21.21 H new ATOM 0 HB3 ASP A 22 23.658 16.886 16.395 1.00 21.21 H new ATOM 326 N TRP A 23 21.565 16.565 18.212 1.00 53.03 N ATOM 327 CA TRP A 23 21.138 17.389 19.330 1.00 43.43 C ATOM 328 C TRP A 23 20.531 16.470 20.391 1.00 72.43 C ATOM 329 O TRP A 23 20.906 16.533 21.560 1.00 31.25 O ATOM 330 CB TRP A 23 20.176 18.485 18.867 1.00 4.51 C ATOM 331 CG TRP A 23 18.707 18.060 18.856 1.00 71.33 C ATOM 332 CD1 TRP A 23 17.895 17.926 17.798 1.00 31.32 C ATOM 333 CD2 TRP A 23 17.903 17.715 20.004 1.00 54.45 C ATOM 334 NE1 TRP A 23 16.631 17.522 18.179 1.00 62.13 N ATOM 335 CE2 TRP A 23 16.636 17.390 19.562 1.00 22.14 C ATOM 336 CE3 TRP A 23 18.234 17.680 21.369 1.00 24.13 C ATOM 337 CZ2 TRP A 23 15.600 17.006 20.422 1.00 21.11 C ATOM 338 CZ3 TRP A 23 17.188 17.294 22.216 1.00 53.34 C ATOM 339 CH2 TRP A 23 15.907 16.964 21.787 1.00 24.33 C ATOM 0 H TRP A 23 20.987 16.649 17.375 1.00 53.03 H new ATOM 0 HA TRP A 23 21.987 17.913 19.769 1.00 43.43 H new ATOM 0 HB2 TRP A 23 20.288 19.351 19.519 1.00 4.51 H new ATOM 0 HB3 TRP A 23 20.459 18.802 17.863 1.00 4.51 H new ATOM 0 HD1 TRP A 23 18.192 18.111 16.776 1.00 31.32 H new ATOM 0 HE1 TRP A 23 15.839 17.352 17.559 1.00 62.13 H new ATOM 0 HE3 TRP A 23 19.218 17.931 21.736 1.00 24.13 H new ATOM 0 HZ2 TRP A 23 14.617 16.756 20.052 1.00 21.11 H new ATOM 0 HZ3 TRP A 23 17.390 17.249 23.276 1.00 53.34 H new ATOM 0 HH2 TRP A 23 15.152 16.677 22.504 1.00 24.33 H new ATOM 350 N VAL A 24 19.603 15.636 19.944 1.00 13.22 N ATOM 351 CA VAL A 24 18.940 14.705 20.841 1.00 74.43 C ATOM 352 C VAL A 24 19.990 13.833 21.532 1.00 42.12 C ATOM 353 O VAL A 24 19.997 13.716 22.756 1.00 12.02 O ATOM 354 CB VAL A 24 17.899 13.889 20.071 1.00 35.03 C ATOM 355 CG1 VAL A 24 18.338 12.430 19.934 1.00 73.13 C ATOM 356 CG2 VAL A 24 16.524 13.988 20.736 1.00 21.32 C ATOM 0 H VAL A 24 19.295 15.586 18.973 1.00 13.22 H new ATOM 0 HA VAL A 24 18.401 15.244 21.620 1.00 74.43 H new ATOM 0 HB VAL A 24 17.818 14.310 19.069 1.00 35.03 H new ATOM 0 HG11 VAL A 24 17.581 11.872 19.383 1.00 73.13 H new ATOM 0 HG12 VAL A 24 19.285 12.384 19.397 1.00 73.13 H new ATOM 0 HG13 VAL A 24 18.461 11.993 20.925 1.00 73.13 H new ATOM 0 HG21 VAL A 24 15.803 13.399 20.169 1.00 21.32 H new ATOM 0 HG22 VAL A 24 16.584 13.605 21.755 1.00 21.32 H new ATOM 0 HG23 VAL A 24 16.205 15.030 20.758 1.00 21.32 H new ATOM 366 N ILE A 25 20.853 13.244 20.717 1.00 71.11 N ATOM 367 CA ILE A 25 21.906 12.387 21.235 1.00 73.44 C ATOM 368 C ILE A 25 22.868 13.222 22.081 1.00 13.34 C ATOM 369 O ILE A 25 23.424 12.731 23.062 1.00 22.21 O ATOM 370 CB ILE A 25 22.589 11.629 20.094 1.00 2.42 C ATOM 371 CG1 ILE A 25 22.973 10.213 20.529 1.00 51.42 C ATOM 372 CG2 ILE A 25 23.792 12.411 19.560 1.00 35.34 C ATOM 373 CD1 ILE A 25 21.844 9.224 20.231 1.00 24.14 C ATOM 0 H ILE A 25 20.845 13.343 19.702 1.00 71.11 H new ATOM 0 HA ILE A 25 21.488 11.623 21.890 1.00 73.44 H new ATOM 0 HB ILE A 25 21.878 11.532 19.274 1.00 2.42 H new ATOM 0 HG12 ILE A 25 23.880 9.902 20.010 1.00 51.42 H new ATOM 0 HG13 ILE A 25 23.197 10.204 21.596 1.00 51.42 H new ATOM 0 HG21 ILE A 25 24.260 11.851 18.750 1.00 35.34 H new ATOM 0 HG22 ILE A 25 23.460 13.380 19.187 1.00 35.34 H new ATOM 0 HG23 ILE A 25 24.514 12.560 20.362 1.00 35.34 H new ATOM 0 HD11 ILE A 25 22.142 8.225 20.549 1.00 24.14 H new ATOM 0 HD12 ILE A 25 20.946 9.524 20.770 1.00 24.14 H new ATOM 0 HD13 ILE A 25 21.639 9.217 19.160 1.00 24.14 H new ATOM 385 N SER A 26 23.034 14.471 21.672 1.00 50.23 N ATOM 386 CA SER A 26 23.919 15.380 22.381 1.00 61.25 C ATOM 387 C SER A 26 23.343 15.700 23.761 1.00 4.24 C ATOM 388 O SER A 26 24.087 15.834 24.732 1.00 32.01 O ATOM 389 CB SER A 26 24.138 16.668 21.585 1.00 40.02 C ATOM 390 OG SER A 26 25.162 16.522 20.604 1.00 13.31 O ATOM 0 H SER A 26 22.571 14.875 20.858 1.00 50.23 H new ATOM 0 HA SER A 26 24.886 14.891 22.502 1.00 61.25 H new ATOM 0 HB2 SER A 26 23.207 16.955 21.097 1.00 40.02 H new ATOM 0 HB3 SER A 26 24.402 17.476 22.268 1.00 40.02 H new ATOM 0 HG SER A 26 24.782 16.128 19.791 1.00 13.31 H new ATOM 396 N ALA A 27 22.024 15.814 23.805 1.00 1.12 N ATOM 397 CA ALA A 27 21.340 16.116 25.051 1.00 10.30 C ATOM 398 C ALA A 27 21.418 14.902 25.978 1.00 23.04 C ATOM 399 O ALA A 27 21.467 15.050 27.198 1.00 2.35 O ATOM 400 CB ALA A 27 19.898 16.531 24.754 1.00 54.10 C ATOM 0 H ALA A 27 21.410 15.703 22.998 1.00 1.12 H new ATOM 0 HA ALA A 27 21.821 16.951 25.560 1.00 10.30 H new ATOM 0 HB1 ALA A 27 19.385 16.758 25.689 1.00 54.10 H new ATOM 0 HB2 ALA A 27 19.898 17.415 24.116 1.00 54.10 H new ATOM 0 HB3 ALA A 27 19.382 15.717 24.245 1.00 54.10 H new ATOM 406 N VAL A 28 21.428 13.728 25.364 1.00 13.12 N ATOM 407 CA VAL A 28 21.499 12.489 26.119 1.00 22.24 C ATOM 408 C VAL A 28 22.882 12.368 26.763 1.00 12.14 C ATOM 409 O VAL A 28 22.992 12.158 27.970 1.00 22.32 O ATOM 410 CB VAL A 28 21.156 11.304 25.214 1.00 33.15 C ATOM 411 CG1 VAL A 28 21.311 9.979 25.963 1.00 23.14 C ATOM 412 CG2 VAL A 28 19.746 11.445 24.637 1.00 12.54 C ATOM 0 H VAL A 28 21.388 13.609 24.352 1.00 13.12 H new ATOM 0 HA VAL A 28 20.764 12.490 26.924 1.00 22.24 H new ATOM 0 HB VAL A 28 21.860 11.303 24.382 1.00 33.15 H new ATOM 0 HG11 VAL A 28 21.061 9.153 25.297 1.00 23.14 H new ATOM 0 HG12 VAL A 28 22.341 9.872 26.303 1.00 23.14 H new ATOM 0 HG13 VAL A 28 20.642 9.967 26.823 1.00 23.14 H new ATOM 0 HG21 VAL A 28 19.527 10.590 23.997 1.00 12.54 H new ATOM 0 HG22 VAL A 28 19.022 11.484 25.451 1.00 12.54 H new ATOM 0 HG23 VAL A 28 19.683 12.362 24.051 1.00 12.54 H new