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 151:sc= -0.0323 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 11.123 16.301 11.333 1.00 23.15 N ATOM 336 CA LYS A 25 11.821 15.775 12.501 1.00 60.34 C ATOM 337 C LYS A 25 11.003 14.678 13.175 1.00 63.44 C ATOM 338 O LYS A 25 11.557 13.708 13.692 1.00 71.13 O ATOM 339 CB LYS A 25 12.107 16.899 13.499 1.00 30.31 C ATOM 340 CG LYS A 25 13.587 17.182 13.689 1.00 22.50 C ATOM 341 CD LYS A 25 14.325 15.962 14.216 1.00 12.23 C ATOM 342 CE LYS A 25 13.899 15.624 15.637 1.00 52.22 C ATOM 343 NZ LYS A 25 14.516 14.356 16.114 1.00 22.11 N ATOM 0 HA LYS A 25 12.765 15.346 12.166 1.00 60.34 H new ATOM 0 HB2 LYS A 25 11.612 17.809 13.160 1.00 30.31 H new ATOM 0 HB3 LYS A 25 11.669 16.638 14.462 1.00 30.31 H new ATOM 0 HG2 LYS A 25 14.024 17.491 12.739 1.00 22.50 H new ATOM 0 HG3 LYS A 25 13.713 18.013 14.383 1.00 22.50 H new ATOM 0 HD2 LYS A 25 14.132 15.109 13.565 1.00 12.23 H new ATOM 0 HD3 LYS A 25 15.399 16.146 14.191 1.00 12.23 H new ATOM 0 HE2 LYS A 25 14.181 16.439 16.304 1.00 52.22 H new ATOM 0 HE3 LYS A 25 12.813 15.538 15.680 1.00 52.22 H new ATOM 0 HZ1 LYS A 25 14.201 14.161 17.086 1.00 22.11 H new ATOM 0 HZ2 LYS A 25 14.227 13.574 15.493 1.00 22.11 H new ATOM 0 HZ3 LYS A 25 15.552 14.446 16.097 1.00 22.11 H new ATOM 357 N GLU A 26 9.684 14.838 13.163 1.00 34.42 N ATOM 358 CA GLU A 26 8.791 13.859 13.773 1.00 11.23 C ATOM 359 C GLU A 26 9.122 12.448 13.296 1.00 43.21 C ATOM 360 O GLU A 26 9.256 11.524 14.099 1.00 40.22 O ATOM 361 CB GLU A 26 7.334 14.191 13.445 1.00 13.23 C ATOM 362 CG GLU A 26 7.051 15.682 13.371 1.00 10.31 C ATOM 363 CD GLU A 26 5.568 15.997 13.396 1.00 32.13 C ATOM 364 OE1 GLU A 26 4.870 15.495 14.301 1.00 35.25 O ATOM 365 OE2 GLU A 26 5.106 16.746 12.510 1.00 32.11 O ATOM 0 H GLU A 26 9.210 15.635 12.738 1.00 34.42 H new ATOM 0 HA GLU A 26 8.932 13.901 14.853 1.00 11.23 H new ATOM 0 HB2 GLU A 26 7.071 13.732 12.492 1.00 13.23 H new ATOM 0 HB3 GLU A 26 6.689 13.745 14.202 1.00 13.23 H new ATOM 0 HG2 GLU A 26 7.539 16.182 14.207 1.00 10.31 H new ATOM 0 HG3 GLU A 26 7.489 16.086 12.458 1.00 10.31 H new ATOM 372 N CYS A 27 9.253 12.290 11.983 1.00 20.41 N ATOM 373 CA CYS A 27 9.568 10.993 11.397 1.00 74.54 C ATOM 374 C CYS A 27 10.828 11.074 10.540 1.00 53.12 C ATOM 375 O CYS A 27 11.414 10.053 10.181 1.00 11.24 O ATOM 376 CB CYS A 27 8.394 10.494 10.551 1.00 21.40 C ATOM 377 SG CYS A 27 6.929 10.015 11.522 1.00 53.13 S ATOM 0 H CYS A 27 9.146 13.044 11.305 1.00 20.41 H new ATOM 0 HA CYS A 27 9.748 10.289 12.210 1.00 74.54 H new ATOM 0 HB2 CYS A 27 8.110 11.275 9.846 1.00 21.40 H new ATOM 0 HB3 CYS A 27 8.722 9.638 9.962 1.00 21.40 H new ATOM 0 HG CYS A 27 5.990 9.609 10.719 1.00 53.13 H new ATOM 382 N MET A 28 11.238 12.296 10.216 1.00 60.03 N ATOM 383 CA MET A 28 12.429 12.511 9.402 1.00 22.04 C ATOM 384 C MET A 28 13.375 13.501 10.075 1.00 50.23 C ATOM 385 O MET A 28 13.071 14.685 10.222 1.00 55.02 O ATOM 386 CB MET A 28 12.040 13.022 8.014 1.00 14.11 C ATOM 387 CG MET A 28 12.745 12.297 6.879 1.00 35.35 C ATOM 388 SD MET A 28 12.664 13.200 5.321 1.00 3.43 S ATOM 389 CE MET A 28 11.137 12.562 4.638 1.00 71.12 C ATOM 0 H MET A 28 10.764 13.152 10.504 1.00 60.03 H new ATOM 0 HA MET A 28 12.944 11.556 9.297 1.00 22.04 H new ATOM 0 HB2 MET A 28 10.962 12.918 7.887 1.00 14.11 H new ATOM 0 HB3 MET A 28 12.267 14.086 7.951 1.00 14.11 H new ATOM 0 HG2 MET A 28 13.789 12.138 7.148 1.00 35.35 H new ATOM 0 HG3 MET A 28 12.296 11.313 6.748 1.00 35.35 H new ATOM 0 HE1 MET A 28 10.949 13.027 3.670 1.00 71.12 H new ATOM 0 HE2 MET A 28 11.218 11.482 4.512 1.00 71.12 H new ATOM 0 HE3 MET A 28 10.313 12.787 5.315 1.00 71.12 H new ATOM 399 N PRO A 29 14.550 13.008 10.493 1.00 30.12 N ATOM 400 CA PRO A 29 15.564 13.833 11.157 1.00 52.25 C ATOM 401 C PRO A 29 16.211 14.833 10.204 1.00 22.13 C ATOM 402 O PRO A 29 16.887 15.767 10.635 1.00 1.03 O ATOM 403 CB PRO A 29 16.594 12.809 11.639 1.00 45.51 C ATOM 404 CG PRO A 29 16.437 11.650 10.716 1.00 4.34 C ATOM 405 CD PRO A 29 14.979 11.607 10.351 1.00 65.33 C ATOM 0 HA PRO A 29 15.138 14.438 11.958 1.00 52.25 H new ATOM 0 HB2 PRO A 29 17.605 13.214 11.597 1.00 45.51 H new ATOM 0 HB3 PRO A 29 16.410 12.519 12.673 1.00 45.51 H new ATOM 0 HG2 PRO A 29 17.058 11.771 9.829 1.00 4.34 H new ATOM 0 HG3 PRO A 29 16.746 10.723 11.198 1.00 4.34 H new ATOM 0 HD2 PRO A 29 14.830 11.242 9.335 1.00 65.33 H new ATOM 0 HD3 PRO A 29 14.419 10.946 11.012 1.00 65.33 H new ATOM 413 N SER A 30 16.000 14.630 8.908 1.00 52.53 N ATOM 414 CA SER A 30 16.566 15.513 7.894 1.00 31.30 C ATOM 415 C SER A 30 15.754 16.799 7.778 1.00 13.15 C ATOM 416 O SER A 30 15.722 17.434 6.724 1.00 13.52 O ATOM 417 CB SER A 30 16.614 14.803 6.539 1.00 2.25 C ATOM 418 OG SER A 30 17.689 15.283 5.751 1.00 62.25 O ATOM 0 H SER A 30 15.442 13.862 8.535 1.00 52.53 H new ATOM 0 HA SER A 30 17.580 15.771 8.198 1.00 31.30 H new ATOM 0 HB2 SER A 30 16.721 13.729 6.691 1.00 2.25 H new ATOM 0 HB3 SER A 30 15.674 14.958 6.010 1.00 2.25 H new ATOM 0 HG SER A 30 17.700 14.813 4.891 1.00 62.25 H new ATOM 424 N CYS A 31 15.098 17.177 8.870 1.00 12.35 N ATOM 425 CA CYS A 31 14.284 18.387 8.894 1.00 24.11 C ATOM 426 C CYS A 31 15.097 19.579 9.392 1.00 34.12 C ATOM 427 O CYS A 31 16.265 19.440 9.752 1.00 13.11 O ATOM 428 CB CYS A 31 13.057 18.184 9.785 1.00 62.01 C ATOM 429 SG CYS A 31 11.468 18.335 8.907 1.00 1.42 S ATOM 0 H CYS A 31 15.114 16.663 9.751 1.00 12.35 H new ATOM 0 HA CYS A 31 13.955 18.594 7.876 1.00 24.11 H new ATOM 0 HB2 CYS A 31 13.114 17.197 10.244 1.00 62.01 H new ATOM 0 HB3 CYS A 31 13.084 18.914 10.594 1.00 62.01 H new ATOM 0 HG CYS A 31 10.576 17.593 9.493 1.00 1.42 H new