USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 48 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 25 LYS NZ :NH3+ -162:sc= -0.888 (180deg=-1.25) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -55:sc= 0.0219 USER MOD Single : A 31 CYS SG : rot 153:sc= -0.0898 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 11.110 13.961 8.903 1.00 31.41 N ATOM 336 CA LYS A 25 11.627 12.791 8.203 1.00 22.33 C ATOM 337 C LYS A 25 10.653 12.326 7.126 1.00 53.23 C ATOM 338 O LYS A 25 11.064 11.858 6.065 1.00 43.54 O ATOM 339 CB LYS A 25 11.889 11.653 9.193 1.00 4.43 C ATOM 340 CG LYS A 25 13.356 11.275 9.311 1.00 53.23 C ATOM 341 CD LYS A 25 13.915 10.792 7.983 1.00 31.42 C ATOM 342 CE LYS A 25 13.183 9.554 7.488 1.00 61.40 C ATOM 343 NZ LYS A 25 12.796 8.653 8.609 1.00 62.53 N ATOM 0 HA LYS A 25 12.565 13.071 7.724 1.00 22.33 H new ATOM 0 HB2 LYS A 25 11.517 11.944 10.175 1.00 4.43 H new ATOM 0 HB3 LYS A 25 11.320 10.776 8.884 1.00 4.43 H new ATOM 0 HG2 LYS A 25 13.928 12.136 9.656 1.00 53.23 H new ATOM 0 HG3 LYS A 25 13.472 10.493 10.062 1.00 53.23 H new ATOM 0 HD2 LYS A 25 13.832 11.586 7.241 1.00 31.42 H new ATOM 0 HD3 LYS A 25 14.976 10.569 8.093 1.00 31.42 H new ATOM 0 HE2 LYS A 25 12.291 9.855 6.939 1.00 61.40 H new ATOM 0 HE3 LYS A 25 13.819 9.011 6.789 1.00 61.40 H new ATOM 0 HZ1 LYS A 25 12.584 7.706 8.236 1.00 62.53 H new ATOM 0 HZ2 LYS A 25 13.580 8.589 9.290 1.00 62.53 H new ATOM 0 HZ3 LYS A 25 11.954 9.034 9.086 1.00 62.53 H new ATOM 357 N GLU A 26 9.360 12.460 7.406 1.00 40.15 N ATOM 358 CA GLU A 26 8.328 12.054 6.459 1.00 41.24 C ATOM 359 C GLU A 26 8.600 12.637 5.075 1.00 61.13 C ATOM 360 O GLU A 26 8.564 11.925 4.071 1.00 74.04 O ATOM 361 CB GLU A 26 6.950 12.501 6.950 1.00 35.41 C ATOM 362 CG GLU A 26 6.790 12.433 8.460 1.00 63.04 C ATOM 363 CD GLU A 26 5.346 12.571 8.901 1.00 41.44 C ATOM 364 OE1 GLU A 26 4.755 13.647 8.670 1.00 70.35 O ATOM 365 OE2 GLU A 26 4.807 11.603 9.477 1.00 41.30 O ATOM 0 H GLU A 26 9.003 12.846 8.280 1.00 40.15 H new ATOM 0 HA GLU A 26 8.345 10.967 6.386 1.00 41.24 H new ATOM 0 HB2 GLU A 26 6.770 13.524 6.620 1.00 35.41 H new ATOM 0 HB3 GLU A 26 6.188 11.877 6.484 1.00 35.41 H new ATOM 0 HG2 GLU A 26 7.187 11.484 8.821 1.00 63.04 H new ATOM 0 HG3 GLU A 26 7.384 13.223 8.920 1.00 63.04 H new ATOM 372 N CYS A 27 8.872 13.937 5.030 1.00 61.24 N ATOM 373 CA CYS A 27 9.149 14.617 3.770 1.00 3.35 C ATOM 374 C CYS A 27 10.492 15.340 3.827 1.00 62.01 C ATOM 375 O CYS A 27 11.030 15.753 2.800 1.00 71.21 O ATOM 376 CB CYS A 27 8.034 15.614 3.449 1.00 3.43 C ATOM 377 SG CYS A 27 6.431 14.839 3.066 1.00 61.22 S ATOM 0 H CYS A 27 8.907 14.541 5.851 1.00 61.24 H new ATOM 0 HA CYS A 27 9.193 13.866 2.982 1.00 3.35 H new ATOM 0 HB2 CYS A 27 7.907 16.286 4.298 1.00 3.43 H new ATOM 0 HB3 CYS A 27 8.341 16.226 2.601 1.00 3.43 H new ATOM 0 HG CYS A 27 5.552 15.763 2.811 1.00 61.22 H new ATOM 382 N MET A 28 11.028 15.489 5.034 1.00 34.42 N ATOM 383 CA MET A 28 12.308 16.160 5.225 1.00 61.15 C ATOM 384 C MET A 28 13.258 15.296 6.048 1.00 60.44 C ATOM 385 O MET A 28 13.037 15.043 7.232 1.00 32.21 O ATOM 386 CB MET A 28 12.103 17.511 5.913 1.00 32.51 C ATOM 387 CG MET A 28 13.031 18.601 5.402 1.00 74.42 C ATOM 388 SD MET A 28 12.902 18.843 3.620 1.00 63.53 S ATOM 389 CE MET A 28 11.479 19.925 3.527 1.00 54.43 C ATOM 0 H MET A 28 10.595 15.154 5.895 1.00 34.42 H new ATOM 0 HA MET A 28 12.753 16.324 4.244 1.00 61.15 H new ATOM 0 HB2 MET A 28 11.070 17.829 5.771 1.00 32.51 H new ATOM 0 HB3 MET A 28 12.254 17.390 6.986 1.00 32.51 H new ATOM 0 HG2 MET A 28 12.800 19.537 5.910 1.00 74.42 H new ATOM 0 HG3 MET A 28 14.060 18.346 5.657 1.00 74.42 H new ATOM 0 HE1 MET A 28 11.272 20.166 2.484 1.00 54.43 H new ATOM 0 HE2 MET A 28 10.613 19.426 3.963 1.00 54.43 H new ATOM 0 HE3 MET A 28 11.684 20.843 4.078 1.00 54.43 H new ATOM 399 N PRO A 29 14.341 14.830 5.408 1.00 41.43 N ATOM 400 CA PRO A 29 15.346 13.988 6.062 1.00 22.52 C ATOM 401 C PRO A 29 16.165 14.756 7.094 1.00 52.44 C ATOM 402 O PRO A 29 16.870 14.162 7.909 1.00 62.14 O ATOM 403 CB PRO A 29 16.237 13.533 4.903 1.00 30.14 C ATOM 404 CG PRO A 29 16.081 14.592 3.867 1.00 12.15 C ATOM 405 CD PRO A 29 14.668 15.092 3.996 1.00 24.10 C ATOM 0 HA PRO A 29 14.891 13.167 6.616 1.00 22.52 H new ATOM 0 HB2 PRO A 29 17.276 13.436 5.217 1.00 30.14 H new ATOM 0 HB3 PRO A 29 15.927 12.559 4.524 1.00 30.14 H new ATOM 0 HG2 PRO A 29 16.797 15.399 4.023 1.00 12.15 H new ATOM 0 HG3 PRO A 29 16.264 14.192 2.870 1.00 12.15 H new ATOM 0 HD2 PRO A 29 14.594 16.153 3.756 1.00 24.10 H new ATOM 0 HD3 PRO A 29 13.992 14.565 3.323 1.00 24.10 H new ATOM 413 N SER A 30 16.066 16.081 7.053 1.00 51.33 N ATOM 414 CA SER A 30 16.800 16.932 7.982 1.00 23.20 C ATOM 415 C SER A 30 16.113 16.969 9.343 1.00 15.44 C ATOM 416 O SER A 30 16.233 17.944 10.087 1.00 64.25 O ATOM 417 CB SER A 30 16.923 18.350 7.421 1.00 61.33 C ATOM 418 OG SER A 30 18.030 19.029 7.989 1.00 73.25 O ATOM 0 H SER A 30 15.484 16.588 6.386 1.00 51.33 H new ATOM 0 HA SER A 30 17.798 16.512 8.109 1.00 23.20 H new ATOM 0 HB2 SER A 30 17.035 18.307 6.338 1.00 61.33 H new ATOM 0 HB3 SER A 30 16.008 18.906 7.625 1.00 61.33 H new ATOM 0 HG SER A 30 17.958 19.011 8.966 1.00 73.25 H new ATOM 424 N CYS A 31 15.390 15.901 9.664 1.00 40.21 N ATOM 425 CA CYS A 31 14.682 15.810 10.935 1.00 75.13 C ATOM 426 C CYS A 31 15.530 15.092 11.980 1.00 3.33 C ATOM 427 O CYS A 31 15.438 13.876 12.141 1.00 44.21 O ATOM 428 CB CYS A 31 13.352 15.075 10.750 1.00 41.53 C ATOM 429 SG CYS A 31 11.885 16.084 11.136 1.00 43.41 S ATOM 0 H CYS A 31 15.279 15.086 9.061 1.00 40.21 H new ATOM 0 HA CYS A 31 14.485 16.823 11.286 1.00 75.13 H new ATOM 0 HB2 CYS A 31 13.281 14.729 9.719 1.00 41.53 H new ATOM 0 HB3 CYS A 31 13.347 14.189 11.385 1.00 41.53 H new ATOM 0 HG CYS A 31 10.868 15.651 10.451 1.00 43.41 H new