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+ -155:sc= -0.118 (180deg=-0.469) 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= -0.114 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.889 17.660 7.027 1.00 72.23 N ATOM 336 CA LYS A 25 11.086 17.520 7.847 1.00 31.52 C ATOM 337 C LYS A 25 10.945 16.353 8.820 1.00 41.11 C ATOM 338 O LYS A 25 11.916 15.654 9.109 1.00 11.41 O ATOM 339 CB LYS A 25 11.354 18.813 8.620 1.00 33.34 C ATOM 340 CG LYS A 25 12.641 19.509 8.214 1.00 21.21 C ATOM 341 CD LYS A 25 13.856 18.638 8.487 1.00 30.11 C ATOM 342 CE LYS A 25 13.989 18.315 9.967 1.00 33.54 C ATOM 343 NZ LYS A 25 13.786 19.519 10.819 1.00 43.53 N ATOM 0 HA LYS A 25 11.928 17.319 7.185 1.00 31.52 H new ATOM 0 HB2 LYS A 25 10.518 19.496 8.469 1.00 33.34 H new ATOM 0 HB3 LYS A 25 11.393 18.588 9.686 1.00 33.34 H new ATOM 0 HG2 LYS A 25 12.602 19.759 7.154 1.00 21.21 H new ATOM 0 HG3 LYS A 25 12.735 20.448 8.759 1.00 21.21 H new ATOM 0 HD2 LYS A 25 13.777 17.712 7.917 1.00 30.11 H new ATOM 0 HD3 LYS A 25 14.756 19.148 8.143 1.00 30.11 H new ATOM 0 HE2 LYS A 25 13.260 17.551 10.239 1.00 33.54 H new ATOM 0 HE3 LYS A 25 14.977 17.896 10.160 1.00 33.54 H new ATOM 0 HZ1 LYS A 25 14.277 19.389 11.727 1.00 43.53 H new ATOM 0 HZ2 LYS A 25 14.169 20.356 10.335 1.00 43.53 H new ATOM 0 HZ3 LYS A 25 12.769 19.655 10.992 1.00 43.53 H new ATOM 357 N GLU A 26 9.730 16.148 9.320 1.00 44.43 N ATOM 358 CA GLU A 26 9.464 15.065 10.259 1.00 3.54 C ATOM 359 C GLU A 26 10.011 13.742 9.733 1.00 73.43 C ATOM 360 O GLU A 26 10.701 13.014 10.447 1.00 72.40 O ATOM 361 CB GLU A 26 7.961 14.943 10.518 1.00 61.31 C ATOM 362 CG GLU A 26 7.232 16.276 10.513 1.00 72.40 C ATOM 363 CD GLU A 26 5.836 16.179 11.098 1.00 41.12 C ATOM 364 OE1 GLU A 26 5.657 15.432 12.083 1.00 54.52 O ATOM 365 OE2 GLU A 26 4.924 16.849 10.571 1.00 53.21 O ATOM 0 H GLU A 26 8.915 16.717 9.090 1.00 44.43 H new ATOM 0 HA GLU A 26 9.969 15.299 11.196 1.00 3.54 H new ATOM 0 HB2 GLU A 26 7.522 14.295 9.759 1.00 61.31 H new ATOM 0 HB3 GLU A 26 7.805 14.457 11.481 1.00 61.31 H new ATOM 0 HG2 GLU A 26 7.810 17.004 11.081 1.00 72.40 H new ATOM 0 HG3 GLU A 26 7.168 16.647 9.490 1.00 72.40 H new ATOM 372 N CYS A 27 9.697 13.436 8.478 1.00 34.23 N ATOM 373 CA CYS A 27 10.154 12.200 7.855 1.00 50.05 C ATOM 374 C CYS A 27 10.934 12.492 6.576 1.00 2.51 C ATOM 375 O CYS A 27 11.640 11.629 6.057 1.00 62.35 O ATOM 376 CB CYS A 27 8.964 11.291 7.542 1.00 13.00 C ATOM 377 SG CYS A 27 8.175 10.565 9.015 1.00 4.23 S ATOM 0 H CYS A 27 9.128 14.028 7.873 1.00 34.23 H new ATOM 0 HA CYS A 27 10.816 11.692 8.557 1.00 50.05 H new ATOM 0 HB2 CYS A 27 8.219 11.863 6.989 1.00 13.00 H new ATOM 0 HB3 CYS A 27 9.298 10.486 6.888 1.00 13.00 H new ATOM 0 HG CYS A 27 7.179 9.815 8.648 1.00 4.23 H new ATOM 382 N MET A 28 10.801 13.716 6.075 1.00 1.22 N ATOM 383 CA MET A 28 11.495 14.123 4.859 1.00 53.14 C ATOM 384 C MET A 28 12.268 15.419 5.081 1.00 14.20 C ATOM 385 O MET A 28 11.690 16.484 5.300 1.00 45.51 O ATOM 386 CB MET A 28 10.497 14.301 3.712 1.00 20.14 C ATOM 387 CG MET A 28 11.038 13.861 2.362 1.00 61.51 C ATOM 388 SD MET A 28 11.046 12.068 2.168 1.00 22.10 S ATOM 389 CE MET A 28 10.881 11.919 0.391 1.00 71.12 C ATOM 0 H MET A 28 10.219 14.443 6.492 1.00 1.22 H new ATOM 0 HA MET A 28 12.205 13.338 4.596 1.00 53.14 H new ATOM 0 HB2 MET A 28 9.594 13.732 3.935 1.00 20.14 H new ATOM 0 HB3 MET A 28 10.207 15.350 3.653 1.00 20.14 H new ATOM 0 HG2 MET A 28 10.434 14.306 1.571 1.00 61.51 H new ATOM 0 HG3 MET A 28 12.053 14.240 2.240 1.00 61.51 H new ATOM 0 HE1 MET A 28 10.870 10.865 0.114 1.00 71.12 H new ATOM 0 HE2 MET A 28 9.950 12.388 0.071 1.00 71.12 H new ATOM 0 HE3 MET A 28 11.722 12.414 -0.095 1.00 71.12 H new ATOM 399 N PRO A 29 13.605 15.329 5.025 1.00 53.14 N ATOM 400 CA PRO A 29 14.485 16.485 5.217 1.00 11.43 C ATOM 401 C PRO A 29 14.405 17.474 4.059 1.00 13.33 C ATOM 402 O PRO A 29 14.864 18.611 4.168 1.00 24.02 O ATOM 403 CB PRO A 29 15.880 15.861 5.291 1.00 23.43 C ATOM 404 CG PRO A 29 15.763 14.581 4.537 1.00 41.41 C ATOM 405 CD PRO A 29 14.360 14.092 4.768 1.00 62.52 C ATOM 0 HA PRO A 29 14.213 17.061 6.102 1.00 11.43 H new ATOM 0 HB2 PRO A 29 16.630 16.515 4.847 1.00 23.43 H new ATOM 0 HB3 PRO A 29 16.181 15.686 6.324 1.00 23.43 H new ATOM 0 HG2 PRO A 29 15.953 14.735 3.475 1.00 41.41 H new ATOM 0 HG3 PRO A 29 16.493 13.852 4.889 1.00 41.41 H new ATOM 0 HD2 PRO A 29 13.973 13.558 3.900 1.00 62.52 H new ATOM 0 HD3 PRO A 29 14.308 13.406 5.614 1.00 62.52 H new ATOM 413 N SER A 30 13.818 17.034 2.951 1.00 52.22 N ATOM 414 CA SER A 30 13.681 17.880 1.771 1.00 15.10 C ATOM 415 C SER A 30 12.525 18.863 1.939 1.00 65.35 C ATOM 416 O SER A 30 11.914 19.293 0.960 1.00 1.11 O ATOM 417 CB SER A 30 13.458 17.021 0.525 1.00 53.23 C ATOM 418 OG SER A 30 14.083 17.596 -0.610 1.00 13.55 O ATOM 0 H SER A 30 13.430 16.097 2.845 1.00 52.22 H new ATOM 0 HA SER A 30 14.604 18.448 1.652 1.00 15.10 H new ATOM 0 HB2 SER A 30 13.854 16.020 0.694 1.00 53.23 H new ATOM 0 HB3 SER A 30 12.389 16.914 0.340 1.00 53.23 H new ATOM 0 HG SER A 30 13.927 17.027 -1.393 1.00 13.55 H new ATOM 424 N CYS A 31 12.232 19.214 3.186 1.00 32.40 N ATOM 425 CA CYS A 31 11.150 20.145 3.485 1.00 65.34 C ATOM 426 C CYS A 31 11.678 21.572 3.598 1.00 54.34 C ATOM 427 O CYS A 31 12.840 21.791 3.936 1.00 61.44 O ATOM 428 CB CYS A 31 10.449 19.744 4.784 1.00 54.23 C ATOM 429 SG CYS A 31 8.689 19.320 4.578 1.00 51.20 S ATOM 0 H CYS A 31 12.729 18.868 4.007 1.00 32.40 H new ATOM 0 HA CYS A 31 10.432 20.105 2.666 1.00 65.34 H new ATOM 0 HB2 CYS A 31 10.969 18.890 5.217 1.00 54.23 H new ATOM 0 HB3 CYS A 31 10.533 20.563 5.498 1.00 54.23 H new ATOM 0 HG CYS A 31 8.324 18.508 5.526 1.00 51.20 H new