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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -137:sc= 0 (180deg=-0.00732) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 144:sc= -0.07 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.812 19.086 8.150 1.00 24.15 N ATOM 336 CA LYS A 25 10.703 19.986 8.873 1.00 23.12 C ATOM 337 C LYS A 25 10.499 19.860 10.380 1.00 70.15 C ATOM 338 O LYS A 25 11.449 19.964 11.154 1.00 24.21 O ATOM 339 CB LYS A 25 10.466 21.433 8.435 1.00 75.32 C ATOM 340 CG LYS A 25 11.644 22.047 7.700 1.00 43.02 C ATOM 341 CD LYS A 25 11.186 23.004 6.612 1.00 11.45 C ATOM 342 CE LYS A 25 11.478 24.450 6.983 1.00 3.24 C ATOM 343 NZ LYS A 25 10.525 24.964 8.006 1.00 42.25 N ATOM 0 HA LYS A 25 11.730 19.705 8.638 1.00 23.12 H new ATOM 0 HB2 LYS A 25 9.588 21.469 7.791 1.00 75.32 H new ATOM 0 HB3 LYS A 25 10.242 22.038 9.314 1.00 75.32 H new ATOM 0 HG2 LYS A 25 12.279 22.578 8.409 1.00 43.02 H new ATOM 0 HG3 LYS A 25 12.251 21.256 7.258 1.00 43.02 H new ATOM 0 HD2 LYS A 25 11.687 22.759 5.676 1.00 11.45 H new ATOM 0 HD3 LYS A 25 10.116 22.879 6.443 1.00 11.45 H new ATOM 0 HE2 LYS A 25 12.496 24.529 7.364 1.00 3.24 H new ATOM 0 HE3 LYS A 25 11.422 25.072 6.090 1.00 3.24 H new ATOM 0 HZ1 LYS A 25 10.758 25.952 8.232 1.00 42.25 H new ATOM 0 HZ2 LYS A 25 9.555 24.913 7.634 1.00 42.25 H new ATOM 0 HZ3 LYS A 25 10.596 24.386 8.868 1.00 42.25 H new ATOM 357 N GLU A 26 9.254 19.634 10.787 1.00 53.34 N ATOM 358 CA GLU A 26 8.927 19.494 12.201 1.00 73.43 C ATOM 359 C GLU A 26 9.858 18.492 12.877 1.00 20.14 C ATOM 360 O GLU A 26 10.421 18.768 13.937 1.00 0.12 O ATOM 361 CB GLU A 26 7.472 19.049 12.369 1.00 64.32 C ATOM 362 CG GLU A 26 6.534 19.627 11.323 1.00 1.42 C ATOM 363 CD GLU A 26 5.074 19.471 11.700 1.00 55.42 C ATOM 364 OE1 GLU A 26 4.651 18.328 11.973 1.00 10.45 O ATOM 365 OE2 GLU A 26 4.353 20.491 11.721 1.00 44.24 O ATOM 0 H GLU A 26 8.456 19.544 10.158 1.00 53.34 H new ATOM 0 HA GLU A 26 9.059 20.466 12.677 1.00 73.43 H new ATOM 0 HB2 GLU A 26 7.426 17.961 12.324 1.00 64.32 H new ATOM 0 HB3 GLU A 26 7.123 19.342 13.359 1.00 64.32 H new ATOM 0 HG2 GLU A 26 6.759 20.684 11.184 1.00 1.42 H new ATOM 0 HG3 GLU A 26 6.713 19.134 10.367 1.00 1.42 H new ATOM 372 N CYS A 27 10.015 17.327 12.258 1.00 61.02 N ATOM 373 CA CYS A 27 10.876 16.283 12.799 1.00 63.52 C ATOM 374 C CYS A 27 11.938 15.872 11.782 1.00 75.30 C ATOM 375 O CYS A 27 12.921 15.217 12.126 1.00 1.34 O ATOM 376 CB CYS A 27 10.044 15.065 13.204 1.00 74.44 C ATOM 377 SG CYS A 27 8.991 15.336 14.665 1.00 1.15 S ATOM 0 H CYS A 27 9.557 17.082 11.380 1.00 61.02 H new ATOM 0 HA CYS A 27 11.377 16.682 13.681 1.00 63.52 H new ATOM 0 HB2 CYS A 27 9.413 14.774 12.364 1.00 74.44 H new ATOM 0 HB3 CYS A 27 10.715 14.230 13.403 1.00 74.44 H new ATOM 0 HG CYS A 27 8.325 14.251 14.927 1.00 1.15 H new ATOM 382 N MET A 28 11.730 16.261 10.528 1.00 10.14 N ATOM 383 CA MET A 28 12.669 15.935 9.462 1.00 64.32 C ATOM 384 C MET A 28 13.068 17.186 8.687 1.00 43.43 C ATOM 385 O MET A 28 12.255 17.807 8.002 1.00 61.15 O ATOM 386 CB MET A 28 12.056 14.905 8.510 1.00 2.43 C ATOM 387 CG MET A 28 13.045 13.855 8.032 1.00 23.23 C ATOM 388 SD MET A 28 13.537 12.717 9.342 1.00 43.12 S ATOM 389 CE MET A 28 12.129 11.611 9.376 1.00 70.11 C ATOM 0 H MET A 28 10.920 16.802 10.226 1.00 10.14 H new ATOM 0 HA MET A 28 13.564 15.511 9.918 1.00 64.32 H new ATOM 0 HB2 MET A 28 11.225 14.408 9.011 1.00 2.43 H new ATOM 0 HB3 MET A 28 11.642 15.423 7.645 1.00 2.43 H new ATOM 0 HG2 MET A 28 12.601 13.290 7.213 1.00 23.23 H new ATOM 0 HG3 MET A 28 13.931 14.350 7.634 1.00 23.23 H new ATOM 0 HE1 MET A 28 11.854 11.404 10.410 1.00 70.11 H new ATOM 0 HE2 MET A 28 11.288 12.077 8.863 1.00 70.11 H new ATOM 0 HE3 MET A 28 12.387 10.678 8.876 1.00 70.11 H new ATOM 399 N PRO A 29 14.350 17.568 8.796 1.00 15.22 N ATOM 400 CA PRO A 29 14.885 18.749 8.112 1.00 12.12 C ATOM 401 C PRO A 29 14.969 18.556 6.602 1.00 23.30 C ATOM 402 O PRO A 29 15.149 19.516 5.853 1.00 75.22 O ATOM 403 CB PRO A 29 16.285 18.901 8.711 1.00 43.31 C ATOM 404 CG PRO A 29 16.656 17.530 9.160 1.00 3.22 C ATOM 405 CD PRO A 29 15.374 16.876 9.596 1.00 43.14 C ATOM 0 HA PRO A 29 14.250 19.624 8.251 1.00 12.12 H new ATOM 0 HB2 PRO A 29 16.992 19.281 7.973 1.00 43.31 H new ATOM 0 HB3 PRO A 29 16.285 19.604 9.544 1.00 43.31 H new ATOM 0 HG2 PRO A 29 17.125 16.969 8.352 1.00 3.22 H new ATOM 0 HG3 PRO A 29 17.373 17.569 9.980 1.00 3.22 H new ATOM 0 HD2 PRO A 29 15.382 15.804 9.398 1.00 43.14 H new ATOM 0 HD3 PRO A 29 15.202 17.002 10.665 1.00 43.14 H new ATOM 413 N SER A 30 14.839 17.308 6.161 1.00 15.45 N ATOM 414 CA SER A 30 14.903 16.989 4.740 1.00 5.02 C ATOM 415 C SER A 30 13.584 17.319 4.048 1.00 3.04 C ATOM 416 O SER A 30 13.224 16.702 3.046 1.00 61.24 O ATOM 417 CB SER A 30 15.240 15.510 4.543 1.00 34.42 C ATOM 418 OG SER A 30 15.892 15.295 3.303 1.00 14.44 O ATOM 0 H SER A 30 14.689 16.502 6.768 1.00 15.45 H new ATOM 0 HA SER A 30 15.689 17.597 4.292 1.00 5.02 H new ATOM 0 HB2 SER A 30 15.879 15.168 5.357 1.00 34.42 H new ATOM 0 HB3 SER A 30 14.326 14.917 4.584 1.00 34.42 H new ATOM 0 HG SER A 30 16.098 14.342 3.202 1.00 14.44 H new ATOM 424 N CYS A 31 12.867 18.297 4.592 1.00 42.05 N ATOM 425 CA CYS A 31 11.587 18.711 4.029 1.00 25.20 C ATOM 426 C CYS A 31 11.767 19.890 3.077 1.00 65.53 C ATOM 427 O CYS A 31 12.134 20.987 3.494 1.00 52.20 O ATOM 428 CB CYS A 31 10.613 19.088 5.147 1.00 44.21 C ATOM 429 SG CYS A 31 9.120 18.047 5.215 1.00 50.24 S ATOM 0 H CYS A 31 13.151 18.818 5.422 1.00 42.05 H new ATOM 0 HA CYS A 31 11.177 17.872 3.466 1.00 25.20 H new ATOM 0 HB2 CYS A 31 11.132 19.023 6.103 1.00 44.21 H new ATOM 0 HB3 CYS A 31 10.312 20.128 5.017 1.00 44.21 H new ATOM 0 HG CYS A 31 8.770 17.871 6.455 1.00 50.24 H new