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+ -166:sc= -0.0494 (180deg=-0.321) 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 -51:sc= 0.206 USER MOD Single : A 31 CYS SG : rot 150:sc=-0.00441 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.182 11.892 10.031 1.00 4.53 N ATOM 336 CA LYS A 25 9.948 11.635 8.817 1.00 13.41 C ATOM 337 C LYS A 25 9.713 12.732 7.784 1.00 40.44 C ATOM 338 O LYS A 25 10.626 13.112 7.051 1.00 11.32 O ATOM 339 CB LYS A 25 9.567 10.275 8.228 1.00 0.22 C ATOM 340 CG LYS A 25 10.706 9.270 8.233 1.00 52.12 C ATOM 341 CD LYS A 25 11.884 9.759 7.407 1.00 23.15 C ATOM 342 CE LYS A 25 11.486 10.008 5.961 1.00 43.32 C ATOM 343 NZ LYS A 25 10.749 8.852 5.381 1.00 63.50 N ATOM 0 HA LYS A 25 11.006 11.627 9.079 1.00 13.41 H new ATOM 0 HB2 LYS A 25 8.730 9.865 8.793 1.00 0.22 H new ATOM 0 HB3 LYS A 25 9.222 10.416 7.204 1.00 0.22 H new ATOM 0 HG2 LYS A 25 11.029 9.090 9.258 1.00 52.12 H new ATOM 0 HG3 LYS A 25 10.354 8.317 7.838 1.00 52.12 H new ATOM 0 HD2 LYS A 25 12.277 10.679 7.841 1.00 23.15 H new ATOM 0 HD3 LYS A 25 12.686 9.022 7.443 1.00 23.15 H new ATOM 0 HE2 LYS A 25 10.863 10.901 5.905 1.00 43.32 H new ATOM 0 HE3 LYS A 25 12.379 10.204 5.367 1.00 43.32 H new ATOM 0 HZ1 LYS A 25 10.703 8.953 4.347 1.00 63.50 H new ATOM 0 HZ2 LYS A 25 11.244 7.969 5.621 1.00 63.50 H new ATOM 0 HZ3 LYS A 25 9.785 8.825 5.769 1.00 63.50 H new ATOM 357 N GLU A 26 8.484 13.237 7.732 1.00 44.53 N ATOM 358 CA GLU A 26 8.132 14.291 6.788 1.00 52.52 C ATOM 359 C GLU A 26 9.145 15.432 6.842 1.00 74.40 C ATOM 360 O GLU A 26 9.643 15.884 5.811 1.00 64.21 O ATOM 361 CB GLU A 26 6.729 14.826 7.086 1.00 25.22 C ATOM 362 CG GLU A 26 5.766 13.762 7.584 1.00 72.31 C ATOM 363 CD GLU A 26 4.321 14.222 7.553 1.00 4.33 C ATOM 364 OE1 GLU A 26 3.993 15.091 6.719 1.00 53.21 O ATOM 365 OE2 GLU A 26 3.520 13.713 8.364 1.00 13.02 O ATOM 0 H GLU A 26 7.717 12.934 8.332 1.00 44.53 H new ATOM 0 HA GLU A 26 8.145 13.864 5.785 1.00 52.52 H new ATOM 0 HB2 GLU A 26 6.802 15.617 7.833 1.00 25.22 H new ATOM 0 HB3 GLU A 26 6.322 15.278 6.182 1.00 25.22 H new ATOM 0 HG2 GLU A 26 5.871 12.867 6.972 1.00 72.31 H new ATOM 0 HG3 GLU A 26 6.033 13.484 8.604 1.00 72.31 H new ATOM 372 N CYS A 27 9.444 15.892 8.052 1.00 54.40 N ATOM 373 CA CYS A 27 10.395 16.980 8.243 1.00 44.11 C ATOM 374 C CYS A 27 11.507 16.568 9.204 1.00 33.11 C ATOM 375 O CYS A 27 12.533 17.239 9.307 1.00 40.14 O ATOM 376 CB CYS A 27 9.681 18.224 8.775 1.00 33.45 C ATOM 377 SG CYS A 27 8.538 18.992 7.583 1.00 10.30 S ATOM 0 H CYS A 27 9.041 15.528 8.915 1.00 54.40 H new ATOM 0 HA CYS A 27 10.841 17.212 7.276 1.00 44.11 H new ATOM 0 HB2 CYS A 27 9.125 17.955 9.673 1.00 33.45 H new ATOM 0 HB3 CYS A 27 10.428 18.960 9.071 1.00 33.45 H new ATOM 0 HG CYS A 27 7.981 20.034 8.125 1.00 10.30 H new ATOM 382 N MET A 28 11.294 15.460 9.906 1.00 74.53 N ATOM 383 CA MET A 28 12.278 14.957 10.857 1.00 33.04 C ATOM 384 C MET A 28 12.599 13.491 10.584 1.00 11.02 C ATOM 385 O MET A 28 11.765 12.604 10.766 1.00 70.32 O ATOM 386 CB MET A 28 11.764 15.120 12.289 1.00 10.41 C ATOM 387 CG MET A 28 12.426 16.261 13.046 1.00 73.41 C ATOM 388 SD MET A 28 12.608 15.913 14.806 1.00 55.12 S ATOM 389 CE MET A 28 14.113 16.811 15.174 1.00 13.24 C ATOM 0 H MET A 28 10.449 14.893 9.834 1.00 74.53 H new ATOM 0 HA MET A 28 13.192 15.539 10.738 1.00 33.04 H new ATOM 0 HB2 MET A 28 10.687 15.288 12.263 1.00 10.41 H new ATOM 0 HB3 MET A 28 11.928 14.190 12.833 1.00 10.41 H new ATOM 0 HG2 MET A 28 13.408 16.457 12.615 1.00 73.41 H new ATOM 0 HG3 MET A 28 11.835 17.168 12.918 1.00 73.41 H new ATOM 0 HE1 MET A 28 14.359 16.693 16.229 1.00 13.24 H new ATOM 0 HE2 MET A 28 14.928 16.420 14.566 1.00 13.24 H new ATOM 0 HE3 MET A 28 13.970 17.868 14.951 1.00 13.24 H new ATOM 399 N PRO A 29 13.836 13.229 10.137 1.00 70.40 N ATOM 400 CA PRO A 29 14.295 11.871 9.830 1.00 61.15 C ATOM 401 C PRO A 29 14.461 11.018 11.082 1.00 22.53 C ATOM 402 O PRO A 29 14.566 9.794 11.002 1.00 72.31 O ATOM 403 CB PRO A 29 15.650 12.099 9.154 1.00 31.14 C ATOM 404 CG PRO A 29 16.119 13.411 9.681 1.00 24.00 C ATOM 405 CD PRO A 29 14.882 14.237 9.897 1.00 12.25 C ATOM 0 HA PRO A 29 13.580 11.329 9.211 1.00 61.15 H new ATOM 0 HB2 PRO A 29 16.352 11.301 9.396 1.00 31.14 H new ATOM 0 HB3 PRO A 29 15.553 12.120 8.069 1.00 31.14 H new ATOM 0 HG2 PRO A 29 16.670 13.283 10.613 1.00 24.00 H new ATOM 0 HG3 PRO A 29 16.794 13.896 8.976 1.00 24.00 H new ATOM 0 HD2 PRO A 29 14.992 14.911 10.746 1.00 12.25 H new ATOM 0 HD3 PRO A 29 14.654 14.854 9.028 1.00 12.25 H new ATOM 413 N SER A 30 14.484 11.671 12.239 1.00 1.34 N ATOM 414 CA SER A 30 14.641 10.972 13.509 1.00 11.24 C ATOM 415 C SER A 30 13.321 10.350 13.954 1.00 74.15 C ATOM 416 O SER A 30 13.081 10.158 15.146 1.00 22.31 O ATOM 417 CB SER A 30 15.152 11.933 14.585 1.00 63.32 C ATOM 418 OG SER A 30 15.671 11.224 15.697 1.00 60.22 O ATOM 0 H SER A 30 14.396 12.684 12.323 1.00 1.34 H new ATOM 0 HA SER A 30 15.370 10.174 13.368 1.00 11.24 H new ATOM 0 HB2 SER A 30 15.926 12.575 14.165 1.00 63.32 H new ATOM 0 HB3 SER A 30 14.341 12.584 14.911 1.00 63.32 H new ATOM 0 HG SER A 30 15.018 10.556 15.993 1.00 60.22 H new ATOM 424 N CYS A 31 12.466 10.037 12.985 1.00 20.03 N ATOM 425 CA CYS A 31 11.169 9.437 13.274 1.00 61.23 C ATOM 426 C CYS A 31 11.260 7.914 13.265 1.00 65.43 C ATOM 427 O CYS A 31 10.368 7.231 12.763 1.00 1.24 O ATOM 428 CB CYS A 31 10.130 9.902 12.252 1.00 13.41 C ATOM 429 SG CYS A 31 8.717 10.792 12.981 1.00 30.12 S ATOM 0 H CYS A 31 12.649 10.189 11.993 1.00 20.03 H new ATOM 0 HA CYS A 31 10.861 9.759 14.269 1.00 61.23 H new ATOM 0 HB2 CYS A 31 10.617 10.550 11.524 1.00 13.41 H new ATOM 0 HB3 CYS A 31 9.758 9.034 11.708 1.00 13.41 H new ATOM 0 HG CYS A 31 8.255 11.651 12.121 1.00 30.12 H new