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= -0.131 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 8.360 19.006 5.845 1.00 25.51 N ATOM 336 CA LYS A 25 9.771 18.987 6.213 1.00 43.30 C ATOM 337 C LYS A 25 10.016 18.041 7.384 1.00 60.21 C ATOM 338 O LYS A 25 11.055 17.386 7.457 1.00 60.34 O ATOM 339 CB LYS A 25 10.243 20.397 6.576 1.00 42.13 C ATOM 340 CG LYS A 25 11.262 20.967 5.604 1.00 71.54 C ATOM 341 CD LYS A 25 11.083 22.464 5.422 1.00 12.40 C ATOM 342 CE LYS A 25 12.157 23.248 6.161 1.00 32.10 C ATOM 343 NZ LYS A 25 11.990 23.161 7.638 1.00 34.52 N ATOM 0 HA LYS A 25 10.340 18.629 5.355 1.00 43.30 H new ATOM 0 HB2 LYS A 25 9.380 21.061 6.615 1.00 42.13 H new ATOM 0 HB3 LYS A 25 10.677 20.380 7.576 1.00 42.13 H new ATOM 0 HG2 LYS A 25 12.268 20.762 5.969 1.00 71.54 H new ATOM 0 HG3 LYS A 25 11.165 20.468 4.640 1.00 71.54 H new ATOM 0 HD2 LYS A 25 11.118 22.709 4.361 1.00 12.40 H new ATOM 0 HD3 LYS A 25 10.099 22.761 5.786 1.00 12.40 H new ATOM 0 HE2 LYS A 25 13.140 22.867 5.884 1.00 32.10 H new ATOM 0 HE3 LYS A 25 12.121 24.293 5.852 1.00 32.10 H new ATOM 0 HZ1 LYS A 25 12.741 23.708 8.105 1.00 34.52 H new ATOM 0 HZ2 LYS A 25 11.062 23.547 7.906 1.00 34.52 H new ATOM 0 HZ3 LYS A 25 12.050 22.166 7.936 1.00 34.52 H new ATOM 357 N GLU A 26 9.052 17.974 8.297 1.00 72.04 N ATOM 358 CA GLU A 26 9.164 17.107 9.463 1.00 21.53 C ATOM 359 C GLU A 26 9.552 15.689 9.052 1.00 13.00 C ATOM 360 O GLU A 26 10.472 15.096 9.616 1.00 13.14 O ATOM 361 CB GLU A 26 7.844 17.082 10.237 1.00 23.11 C ATOM 362 CG GLU A 26 7.136 18.426 10.275 1.00 72.51 C ATOM 363 CD GLU A 26 6.554 18.740 11.640 1.00 42.15 C ATOM 364 OE1 GLU A 26 7.088 18.225 12.644 1.00 31.13 O ATOM 365 OE2 GLU A 26 5.566 19.501 11.703 1.00 70.31 O ATOM 0 H GLU A 26 8.185 18.510 8.251 1.00 72.04 H new ATOM 0 HA GLU A 26 9.947 17.507 10.107 1.00 21.53 H new ATOM 0 HB2 GLU A 26 7.181 16.344 9.785 1.00 23.11 H new ATOM 0 HB3 GLU A 26 8.037 16.753 11.258 1.00 23.11 H new ATOM 0 HG2 GLU A 26 7.839 19.211 9.994 1.00 72.51 H new ATOM 0 HG3 GLU A 26 6.337 18.433 9.533 1.00 72.51 H new ATOM 372 N CYS A 27 8.843 15.151 8.065 1.00 31.01 N ATOM 373 CA CYS A 27 9.110 13.803 7.578 1.00 42.45 C ATOM 374 C CYS A 27 9.359 13.809 6.072 1.00 3.00 C ATOM 375 O CYS A 27 9.840 12.826 5.509 1.00 51.25 O ATOM 376 CB CYS A 27 7.938 12.877 7.908 1.00 4.02 C ATOM 377 SG CYS A 27 7.646 12.656 9.693 1.00 72.04 S ATOM 0 H CYS A 27 8.079 15.628 7.587 1.00 31.01 H new ATOM 0 HA CYS A 27 10.007 13.434 8.076 1.00 42.45 H new ATOM 0 HB2 CYS A 27 7.033 13.276 7.449 1.00 4.02 H new ATOM 0 HB3 CYS A 27 8.121 11.902 7.457 1.00 4.02 H new ATOM 0 HG CYS A 27 6.635 11.859 9.872 1.00 72.04 H new ATOM 382 N MET A 28 9.029 14.923 5.427 1.00 11.35 N ATOM 383 CA MET A 28 9.218 15.058 3.988 1.00 61.43 C ATOM 384 C MET A 28 9.983 16.335 3.657 1.00 54.53 C ATOM 385 O MET A 28 9.499 17.448 3.866 1.00 41.33 O ATOM 386 CB MET A 28 7.866 15.058 3.272 1.00 40.41 C ATOM 387 CG MET A 28 6.802 14.238 3.983 1.00 52.04 C ATOM 388 SD MET A 28 5.289 14.074 3.014 1.00 5.24 S ATOM 389 CE MET A 28 5.484 12.418 2.361 1.00 53.03 C ATOM 0 H MET A 28 8.629 15.746 5.879 1.00 11.35 H new ATOM 0 HA MET A 28 9.803 14.206 3.642 1.00 61.43 H new ATOM 0 HB2 MET A 28 7.516 16.086 3.174 1.00 40.41 H new ATOM 0 HB3 MET A 28 7.999 14.669 2.263 1.00 40.41 H new ATOM 0 HG2 MET A 28 7.198 13.246 4.201 1.00 52.04 H new ATOM 0 HG3 MET A 28 6.568 14.705 4.940 1.00 52.04 H new ATOM 0 HE1 MET A 28 4.625 12.169 1.738 1.00 53.03 H new ATOM 0 HE2 MET A 28 6.393 12.368 1.762 1.00 53.03 H new ATOM 0 HE3 MET A 28 5.553 11.708 3.185 1.00 53.03 H new ATOM 399 N PRO A 29 11.205 16.175 3.128 1.00 31.13 N ATOM 400 CA PRO A 29 12.062 17.305 2.757 1.00 15.12 C ATOM 401 C PRO A 29 11.530 18.062 1.545 1.00 52.10 C ATOM 402 O PRO A 29 11.983 19.166 1.243 1.00 71.02 O ATOM 403 CB PRO A 29 13.401 16.642 2.428 1.00 61.31 C ATOM 404 CG PRO A 29 13.047 15.251 2.030 1.00 61.54 C ATOM 405 CD PRO A 29 11.845 14.878 2.852 1.00 74.32 C ATOM 0 HA PRO A 29 12.123 18.048 3.552 1.00 15.12 H new ATOM 0 HB2 PRO A 29 13.915 17.166 1.622 1.00 61.31 H new ATOM 0 HB3 PRO A 29 14.069 16.650 3.289 1.00 61.31 H new ATOM 0 HG2 PRO A 29 12.824 15.195 0.965 1.00 61.54 H new ATOM 0 HG3 PRO A 29 13.876 14.568 2.218 1.00 61.54 H new ATOM 0 HD2 PRO A 29 11.178 14.209 2.308 1.00 74.32 H new ATOM 0 HD3 PRO A 29 12.130 14.367 3.771 1.00 74.32 H new ATOM 413 N SER A 30 10.566 17.462 0.854 1.00 32.32 N ATOM 414 CA SER A 30 9.975 18.078 -0.328 1.00 15.35 C ATOM 415 C SER A 30 8.955 19.143 0.067 1.00 22.54 C ATOM 416 O SER A 30 8.005 19.412 -0.668 1.00 33.13 O ATOM 417 CB SER A 30 9.307 17.016 -1.203 1.00 14.11 C ATOM 418 OG SER A 30 9.260 17.428 -2.558 1.00 72.30 O ATOM 0 H SER A 30 10.178 16.550 1.093 1.00 32.32 H new ATOM 0 HA SER A 30 10.773 18.556 -0.896 1.00 15.35 H new ATOM 0 HB2 SER A 30 9.855 16.077 -1.124 1.00 14.11 H new ATOM 0 HB3 SER A 30 8.296 16.826 -0.842 1.00 14.11 H new ATOM 0 HG SER A 30 8.830 16.732 -3.097 1.00 72.30 H new ATOM 424 N CYS A 31 9.160 19.745 1.234 1.00 21.10 N ATOM 425 CA CYS A 31 8.260 20.780 1.729 1.00 24.54 C ATOM 426 C CYS A 31 8.792 22.170 1.392 1.00 21.44 C ATOM 427 O CYS A 31 9.979 22.448 1.559 1.00 53.44 O ATOM 428 CB CYS A 31 8.078 20.644 3.242 1.00 13.33 C ATOM 429 SG CYS A 31 6.369 20.275 3.755 1.00 50.41 S ATOM 0 H CYS A 31 9.942 19.534 1.854 1.00 21.10 H new ATOM 0 HA CYS A 31 7.294 20.652 1.240 1.00 24.54 H new ATOM 0 HB2 CYS A 31 8.734 19.854 3.607 1.00 13.33 H new ATOM 0 HB3 CYS A 31 8.398 21.570 3.720 1.00 13.33 H new ATOM 0 HG CYS A 31 6.386 19.597 4.864 1.00 50.41 H new