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+ -147:sc= -0.383 (180deg=-1.8!) 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 150:sc= -0.0659 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 10.004 13.656 14.039 1.00 10.04 N ATOM 336 CA LYS A 25 10.337 12.791 12.914 1.00 63.10 C ATOM 337 C LYS A 25 9.423 13.069 11.725 1.00 62.41 C ATOM 338 O LYS A 25 9.848 12.990 10.573 1.00 43.42 O ATOM 339 CB LYS A 25 10.226 11.321 13.324 1.00 61.32 C ATOM 340 CG LYS A 25 11.556 10.587 13.325 1.00 3.43 C ATOM 341 CD LYS A 25 11.609 9.530 14.415 1.00 73.52 C ATOM 342 CE LYS A 25 12.399 8.309 13.969 1.00 60.11 C ATOM 343 NZ LYS A 25 11.982 7.841 12.618 1.00 12.01 N ATOM 0 HA LYS A 25 11.364 13.002 12.617 1.00 63.10 H new ATOM 0 HB2 LYS A 25 9.788 11.263 14.320 1.00 61.32 H new ATOM 0 HB3 LYS A 25 9.541 10.814 12.644 1.00 61.32 H new ATOM 0 HG2 LYS A 25 11.714 10.118 12.354 1.00 3.43 H new ATOM 0 HG3 LYS A 25 12.367 11.301 13.470 1.00 3.43 H new ATOM 0 HD2 LYS A 25 12.064 9.952 15.311 1.00 73.52 H new ATOM 0 HD3 LYS A 25 10.596 9.231 14.683 1.00 73.52 H new ATOM 0 HE2 LYS A 25 13.462 8.549 13.958 1.00 60.11 H new ATOM 0 HE3 LYS A 25 12.261 7.504 14.691 1.00 60.11 H new ATOM 0 HZ1 LYS A 25 12.071 6.806 12.566 1.00 12.01 H new ATOM 0 HZ2 LYS A 25 10.993 8.112 12.447 1.00 12.01 H new ATOM 0 HZ3 LYS A 25 12.590 8.278 11.896 1.00 12.01 H new ATOM 357 N GLU A 26 8.167 13.394 12.013 1.00 10.31 N ATOM 358 CA GLU A 26 7.194 13.684 10.966 1.00 2.22 C ATOM 359 C GLU A 26 7.754 14.693 9.967 1.00 22.24 C ATOM 360 O GLU A 26 7.684 14.488 8.755 1.00 20.02 O ATOM 361 CB GLU A 26 5.898 14.221 11.578 1.00 44.13 C ATOM 362 CG GLU A 26 5.555 13.598 12.921 1.00 44.35 C ATOM 363 CD GLU A 26 4.126 13.877 13.345 1.00 65.12 C ATOM 364 OE1 GLU A 26 3.208 13.231 12.798 1.00 21.15 O ATOM 365 OE2 GLU A 26 3.927 14.741 14.224 1.00 42.30 O ATOM 0 H GLU A 26 7.799 13.463 12.962 1.00 10.31 H new ATOM 0 HA GLU A 26 6.980 12.755 10.437 1.00 2.22 H new ATOM 0 HB2 GLU A 26 5.984 15.301 11.699 1.00 44.13 H new ATOM 0 HB3 GLU A 26 5.077 14.042 10.884 1.00 44.13 H new ATOM 0 HG2 GLU A 26 5.711 12.520 12.868 1.00 44.35 H new ATOM 0 HG3 GLU A 26 6.237 13.981 13.680 1.00 44.35 H new ATOM 372 N CYS A 27 8.310 15.783 10.485 1.00 12.31 N ATOM 373 CA CYS A 27 8.881 16.825 9.641 1.00 43.41 C ATOM 374 C CYS A 27 10.332 17.101 10.025 1.00 43.45 C ATOM 375 O CYS A 27 11.070 17.747 9.280 1.00 14.02 O ATOM 376 CB CYS A 27 8.059 18.111 9.754 1.00 20.31 C ATOM 377 SG CYS A 27 6.383 17.986 9.051 1.00 21.50 S ATOM 0 H CYS A 27 8.377 15.967 11.486 1.00 12.31 H new ATOM 0 HA CYS A 27 8.856 16.476 8.609 1.00 43.41 H new ATOM 0 HB2 CYS A 27 7.981 18.388 10.805 1.00 20.31 H new ATOM 0 HB3 CYS A 27 8.593 18.917 9.251 1.00 20.31 H new ATOM 0 HG CYS A 27 5.766 19.121 9.196 1.00 21.50 H new ATOM 382 N MET A 28 10.734 16.607 11.191 1.00 43.22 N ATOM 383 CA MET A 28 12.097 16.799 11.673 1.00 43.23 C ATOM 384 C MET A 28 12.728 15.467 12.066 1.00 73.13 C ATOM 385 O MET A 28 12.307 14.811 13.019 1.00 4.44 O ATOM 386 CB MET A 28 12.109 17.754 12.868 1.00 52.44 C ATOM 387 CG MET A 28 10.979 18.771 12.844 1.00 42.44 C ATOM 388 SD MET A 28 11.140 20.019 14.136 1.00 72.52 S ATOM 389 CE MET A 28 11.834 21.383 13.205 1.00 32.45 C ATOM 0 H MET A 28 10.136 16.071 11.820 1.00 43.22 H new ATOM 0 HA MET A 28 12.683 17.234 10.864 1.00 43.23 H new ATOM 0 HB2 MET A 28 12.044 17.173 13.788 1.00 52.44 H new ATOM 0 HB3 MET A 28 13.062 18.282 12.891 1.00 52.44 H new ATOM 0 HG2 MET A 28 10.958 19.262 11.871 1.00 42.44 H new ATOM 0 HG3 MET A 28 10.027 18.253 12.961 1.00 42.44 H new ATOM 0 HE1 MET A 28 11.992 22.233 13.868 1.00 32.45 H new ATOM 0 HE2 MET A 28 12.787 21.080 12.771 1.00 32.45 H new ATOM 0 HE3 MET A 28 11.146 21.667 12.408 1.00 32.45 H new ATOM 399 N PRO A 29 13.760 15.055 11.315 1.00 41.31 N ATOM 400 CA PRO A 29 14.470 13.798 11.567 1.00 61.34 C ATOM 401 C PRO A 29 15.294 13.844 12.849 1.00 62.22 C ATOM 402 O PRO A 29 15.755 12.813 13.339 1.00 10.12 O ATOM 403 CB PRO A 29 15.385 13.657 10.348 1.00 62.14 C ATOM 404 CG PRO A 29 15.592 15.052 9.866 1.00 24.54 C ATOM 405 CD PRO A 29 14.314 15.786 10.163 1.00 42.02 C ATOM 0 HA PRO A 29 13.783 12.962 11.701 1.00 61.34 H new ATOM 0 HB2 PRO A 29 16.331 13.186 10.615 1.00 62.14 H new ATOM 0 HB3 PRO A 29 14.926 13.036 9.578 1.00 62.14 H new ATOM 0 HG2 PRO A 29 16.437 15.519 10.372 1.00 24.54 H new ATOM 0 HG3 PRO A 29 15.812 15.068 8.799 1.00 24.54 H new ATOM 0 HD2 PRO A 29 14.499 16.833 10.403 1.00 42.02 H new ATOM 0 HD3 PRO A 29 13.634 15.769 9.312 1.00 42.02 H new ATOM 413 N SER A 30 15.476 15.045 13.387 1.00 14.43 N ATOM 414 CA SER A 30 16.247 15.226 14.611 1.00 23.14 C ATOM 415 C SER A 30 15.416 14.858 15.837 1.00 63.33 C ATOM 416 O SER A 30 15.634 15.382 16.929 1.00 13.25 O ATOM 417 CB SER A 30 16.732 16.673 14.725 1.00 35.35 C ATOM 418 OG SER A 30 17.932 16.751 15.474 1.00 0.13 O ATOM 0 H SER A 30 15.100 15.908 12.994 1.00 14.43 H new ATOM 0 HA SER A 30 17.111 14.563 14.567 1.00 23.14 H new ATOM 0 HB2 SER A 30 16.894 17.085 13.729 1.00 35.35 H new ATOM 0 HB3 SER A 30 15.963 17.281 15.200 1.00 35.35 H new ATOM 0 HG SER A 30 18.222 17.685 15.531 1.00 0.13 H new ATOM 424 N CYS A 31 14.463 13.952 15.647 1.00 71.23 N ATOM 425 CA CYS A 31 13.597 13.512 16.734 1.00 5.04 C ATOM 426 C CYS A 31 14.119 12.219 17.355 1.00 14.12 C ATOM 427 O CYS A 31 13.646 11.130 17.034 1.00 61.24 O ATOM 428 CB CYS A 31 12.169 13.307 16.226 1.00 11.24 C ATOM 429 SG CYS A 31 10.943 14.420 16.986 1.00 32.34 S ATOM 0 H CYS A 31 14.271 13.508 14.749 1.00 71.23 H new ATOM 0 HA CYS A 31 13.594 14.287 17.500 1.00 5.04 H new ATOM 0 HB2 CYS A 31 12.155 13.451 15.146 1.00 11.24 H new ATOM 0 HB3 CYS A 31 11.873 12.275 16.414 1.00 11.24 H new ATOM 0 HG CYS A 31 9.987 14.657 16.137 1.00 32.34 H new