USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 154:sc= -0.0821 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 10.215 16.483 9.164 1.00 43.33 N ATOM 336 CA LYS A 25 11.026 17.262 10.092 1.00 24.44 C ATOM 337 C LYS A 25 10.326 17.403 11.440 1.00 31.31 C ATOM 338 O LYS A 25 10.972 17.405 12.487 1.00 14.45 O ATOM 339 CB LYS A 25 11.318 18.646 9.510 1.00 44.31 C ATOM 340 CG LYS A 25 12.790 18.887 9.223 1.00 43.32 C ATOM 341 CD LYS A 25 13.626 18.805 10.489 1.00 62.20 C ATOM 342 CE LYS A 25 13.217 19.868 11.497 1.00 22.32 C ATOM 343 NZ LYS A 25 14.348 20.254 12.385 1.00 3.14 N ATOM 0 HA LYS A 25 11.967 16.733 10.244 1.00 24.44 H new ATOM 0 HB2 LYS A 25 10.752 18.770 8.587 1.00 44.31 H new ATOM 0 HB3 LYS A 25 10.963 19.406 10.206 1.00 44.31 H new ATOM 0 HG2 LYS A 25 13.146 18.151 8.502 1.00 43.32 H new ATOM 0 HG3 LYS A 25 12.916 19.868 8.765 1.00 43.32 H new ATOM 0 HD2 LYS A 25 13.516 17.817 10.936 1.00 62.20 H new ATOM 0 HD3 LYS A 25 14.680 18.926 10.239 1.00 62.20 H new ATOM 0 HE2 LYS A 25 12.853 20.749 10.968 1.00 22.32 H new ATOM 0 HE3 LYS A 25 12.391 19.496 12.102 1.00 22.32 H new ATOM 0 HZ1 LYS A 25 14.029 20.980 13.058 1.00 3.14 H new ATOM 0 HZ2 LYS A 25 14.679 19.419 12.909 1.00 3.14 H new ATOM 0 HZ3 LYS A 25 15.127 20.633 11.810 1.00 3.14 H new ATOM 357 N GLU A 26 9.002 17.518 11.405 1.00 50.44 N ATOM 358 CA GLU A 26 8.215 17.659 12.624 1.00 3.03 C ATOM 359 C GLU A 26 8.592 16.586 13.642 1.00 43.13 C ATOM 360 O GLU A 26 8.838 16.882 14.811 1.00 11.35 O ATOM 361 CB GLU A 26 6.721 17.573 12.307 1.00 50.45 C ATOM 362 CG GLU A 26 6.347 18.186 10.967 1.00 5.12 C ATOM 363 CD GLU A 26 4.854 18.402 10.820 1.00 33.54 C ATOM 364 OE1 GLU A 26 4.111 17.399 10.776 1.00 14.01 O ATOM 365 OE2 GLU A 26 4.428 19.574 10.750 1.00 20.43 O ATOM 0 H GLU A 26 8.452 17.516 10.546 1.00 50.44 H new ATOM 0 HA GLU A 26 8.432 18.637 13.054 1.00 3.03 H new ATOM 0 HB2 GLU A 26 6.416 16.527 12.316 1.00 50.45 H new ATOM 0 HB3 GLU A 26 6.161 18.075 13.096 1.00 50.45 H new ATOM 0 HG2 GLU A 26 6.861 19.140 10.852 1.00 5.12 H new ATOM 0 HG3 GLU A 26 6.697 17.537 10.164 1.00 5.12 H new ATOM 372 N CYS A 27 8.636 15.338 13.188 1.00 73.11 N ATOM 373 CA CYS A 27 8.981 14.219 14.057 1.00 43.43 C ATOM 374 C CYS A 27 10.168 13.441 13.495 1.00 33.02 C ATOM 375 O CYS A 27 10.787 12.642 14.197 1.00 3.53 O ATOM 376 CB CYS A 27 7.780 13.287 14.226 1.00 52.44 C ATOM 377 SG CYS A 27 6.423 13.995 15.214 1.00 2.13 S ATOM 0 H CYS A 27 8.437 15.076 12.223 1.00 73.11 H new ATOM 0 HA CYS A 27 9.260 14.620 15.031 1.00 43.43 H new ATOM 0 HB2 CYS A 27 7.398 13.022 13.240 1.00 52.44 H new ATOM 0 HB3 CYS A 27 8.114 12.363 14.697 1.00 52.44 H new ATOM 0 HG CYS A 27 5.453 13.134 15.299 1.00 2.13 H new ATOM 382 N MET A 28 10.478 13.680 12.225 1.00 13.43 N ATOM 383 CA MET A 28 11.591 13.003 11.570 1.00 54.01 C ATOM 384 C MET A 28 12.525 14.010 10.906 1.00 74.31 C ATOM 385 O MET A 28 12.163 14.687 9.944 1.00 51.52 O ATOM 386 CB MET A 28 11.070 12.010 10.530 1.00 74.34 C ATOM 387 CG MET A 28 11.896 10.737 10.437 1.00 41.30 C ATOM 388 SD MET A 28 11.444 9.523 11.691 1.00 64.00 S ATOM 389 CE MET A 28 10.032 8.742 10.913 1.00 5.22 C ATOM 0 H MET A 28 9.974 14.337 11.629 1.00 13.43 H new ATOM 0 HA MET A 28 12.153 12.460 12.331 1.00 54.01 H new ATOM 0 HB2 MET A 28 10.040 11.748 10.774 1.00 74.34 H new ATOM 0 HB3 MET A 28 11.053 12.494 9.554 1.00 74.34 H new ATOM 0 HG2 MET A 28 11.768 10.297 9.448 1.00 41.30 H new ATOM 0 HG3 MET A 28 12.952 10.985 10.541 1.00 41.30 H new ATOM 0 HE1 MET A 28 9.639 7.965 11.569 1.00 5.22 H new ATOM 0 HE2 MET A 28 9.259 9.488 10.730 1.00 5.22 H new ATOM 0 HE3 MET A 28 10.338 8.297 9.966 1.00 5.22 H new ATOM 399 N PRO A 29 13.755 14.112 11.430 1.00 62.33 N ATOM 400 CA PRO A 29 14.766 15.033 10.903 1.00 41.25 C ATOM 401 C PRO A 29 15.279 14.608 9.531 1.00 52.22 C ATOM 402 O PRO A 29 15.926 15.387 8.831 1.00 53.13 O ATOM 403 CB PRO A 29 15.889 14.959 11.940 1.00 63.31 C ATOM 404 CG PRO A 29 15.731 13.620 12.574 1.00 61.00 C ATOM 405 CD PRO A 29 14.255 13.335 12.577 1.00 73.24 C ATOM 0 HA PRO A 29 14.366 16.037 10.758 1.00 41.25 H new ATOM 0 HB2 PRO A 29 16.868 15.062 11.472 1.00 63.31 H new ATOM 0 HB3 PRO A 29 15.802 15.758 12.676 1.00 63.31 H new ATOM 0 HG2 PRO A 29 16.275 12.857 12.016 1.00 61.00 H new ATOM 0 HG3 PRO A 29 16.131 13.619 13.588 1.00 61.00 H new ATOM 0 HD2 PRO A 29 14.051 12.271 12.461 1.00 73.24 H new ATOM 0 HD3 PRO A 29 13.787 13.649 13.510 1.00 73.24 H new ATOM 413 N SER A 30 14.985 13.368 9.153 1.00 44.25 N ATOM 414 CA SER A 30 15.420 12.839 7.865 1.00 31.32 C ATOM 415 C SER A 30 14.525 13.347 6.739 1.00 70.32 C ATOM 416 O SER A 30 14.368 12.689 5.710 1.00 61.32 O ATOM 417 CB SER A 30 15.410 11.309 7.889 1.00 11.04 C ATOM 418 OG SER A 30 16.376 10.779 6.999 1.00 22.50 O ATOM 0 H SER A 30 14.448 12.711 9.719 1.00 44.25 H new ATOM 0 HA SER A 30 16.437 13.186 7.682 1.00 31.32 H new ATOM 0 HB2 SER A 30 15.611 10.957 8.901 1.00 11.04 H new ATOM 0 HB3 SER A 30 14.420 10.944 7.615 1.00 11.04 H new ATOM 0 HG SER A 30 16.351 9.800 7.034 1.00 22.50 H new ATOM 424 N CYS A 31 13.940 14.522 6.941 1.00 13.33 N ATOM 425 CA CYS A 31 13.060 15.121 5.945 1.00 74.42 C ATOM 426 C CYS A 31 13.833 16.074 5.039 1.00 51.33 C ATOM 427 O CYS A 31 14.302 17.123 5.480 1.00 75.23 O ATOM 428 CB CYS A 31 11.913 15.867 6.629 1.00 11.23 C ATOM 429 SG CYS A 31 10.260 15.207 6.242 1.00 52.23 S ATOM 0 H CYS A 31 14.060 15.079 7.787 1.00 13.33 H new ATOM 0 HA CYS A 31 12.648 14.319 5.332 1.00 74.42 H new ATOM 0 HB2 CYS A 31 12.063 15.831 7.708 1.00 11.23 H new ATOM 0 HB3 CYS A 31 11.951 16.916 6.337 1.00 11.23 H new ATOM 0 HG CYS A 31 9.442 15.488 7.213 1.00 52.23 H new