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 -53:sc= 0.109 USER MOD Single : A 31 CYS SG : rot 152:sc= -0.0458 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.659 18.388 8.096 1.00 11.42 N ATOM 336 CA LYS A 25 10.852 18.311 8.930 1.00 24.42 C ATOM 337 C LYS A 25 10.747 17.159 9.925 1.00 11.10 C ATOM 338 O LYS A 25 11.741 16.506 10.239 1.00 4.35 O ATOM 339 CB LYS A 25 11.063 19.628 9.680 1.00 52.35 C ATOM 340 CG LYS A 25 12.311 20.379 9.250 1.00 2.44 C ATOM 341 CD LYS A 25 12.103 21.884 9.304 1.00 22.45 C ATOM 342 CE LYS A 25 12.903 22.517 10.433 1.00 72.40 C ATOM 343 NZ LYS A 25 12.510 23.934 10.663 1.00 2.54 N ATOM 0 HA LYS A 25 11.707 18.130 8.279 1.00 24.42 H new ATOM 0 HB2 LYS A 25 10.193 20.267 9.527 1.00 52.35 H new ATOM 0 HB3 LYS A 25 11.123 19.422 10.749 1.00 52.35 H new ATOM 0 HG2 LYS A 25 13.144 20.103 9.896 1.00 2.44 H new ATOM 0 HG3 LYS A 25 12.583 20.085 8.236 1.00 2.44 H new ATOM 0 HD2 LYS A 25 12.399 22.328 8.353 1.00 22.45 H new ATOM 0 HD3 LYS A 25 11.044 22.101 9.441 1.00 22.45 H new ATOM 0 HE2 LYS A 25 12.754 21.945 11.349 1.00 72.40 H new ATOM 0 HE3 LYS A 25 13.966 22.469 10.197 1.00 72.40 H new ATOM 0 HZ1 LYS A 25 13.077 24.330 11.440 1.00 2.54 H new ATOM 0 HZ2 LYS A 25 12.676 24.485 9.797 1.00 2.54 H new ATOM 0 HZ3 LYS A 25 11.502 23.978 10.913 1.00 2.54 H new ATOM 357 N GLU A 26 9.535 16.915 10.415 1.00 4.41 N ATOM 358 CA GLU A 26 9.302 15.842 11.374 1.00 73.33 C ATOM 359 C GLU A 26 9.908 14.531 10.881 1.00 23.00 C ATOM 360 O GLU A 26 10.617 13.846 11.619 1.00 64.24 O ATOM 361 CB GLU A 26 7.802 15.663 11.617 1.00 73.52 C ATOM 362 CG GLU A 26 7.019 16.964 11.577 1.00 10.34 C ATOM 363 CD GLU A 26 5.623 16.823 12.152 1.00 53.04 C ATOM 364 OE1 GLU A 26 5.491 16.817 13.394 1.00 74.54 O ATOM 365 OE2 GLU A 26 4.663 16.719 11.360 1.00 33.21 O ATOM 0 H GLU A 26 8.701 17.445 10.164 1.00 4.41 H new ATOM 0 HA GLU A 26 9.785 16.116 12.312 1.00 73.33 H new ATOM 0 HB2 GLU A 26 7.399 14.983 10.866 1.00 73.52 H new ATOM 0 HB3 GLU A 26 7.654 15.189 12.587 1.00 73.52 H new ATOM 0 HG2 GLU A 26 7.562 17.728 12.134 1.00 10.34 H new ATOM 0 HG3 GLU A 26 6.950 17.310 10.546 1.00 10.34 H new ATOM 372 N CYS A 27 9.624 14.188 9.629 1.00 30.01 N ATOM 373 CA CYS A 27 10.139 12.960 9.036 1.00 23.24 C ATOM 374 C CYS A 27 10.925 13.258 7.762 1.00 15.44 C ATOM 375 O CYS A 27 11.673 12.414 7.270 1.00 14.31 O ATOM 376 CB CYS A 27 8.991 11.997 8.727 1.00 41.20 C ATOM 377 SG CYS A 27 8.214 11.267 10.204 1.00 5.03 S ATOM 0 H CYS A 27 9.039 14.744 9.005 1.00 30.01 H new ATOM 0 HA CYS A 27 10.812 12.494 9.756 1.00 23.24 H new ATOM 0 HB2 CYS A 27 8.230 12.527 8.154 1.00 41.20 H new ATOM 0 HB3 CYS A 27 9.366 11.194 8.092 1.00 41.20 H new ATOM 0 HG CYS A 27 7.254 10.470 9.840 1.00 5.03 H new ATOM 382 N MET A 28 10.748 14.465 7.235 1.00 43.34 N ATOM 383 CA MET A 28 11.441 14.876 6.019 1.00 24.00 C ATOM 384 C MET A 28 12.155 16.209 6.224 1.00 73.33 C ATOM 385 O MET A 28 11.529 17.252 6.415 1.00 63.14 O ATOM 386 CB MET A 28 10.454 14.986 4.856 1.00 52.22 C ATOM 387 CG MET A 28 9.278 14.028 4.964 1.00 45.34 C ATOM 388 SD MET A 28 8.684 13.474 3.354 1.00 24.10 S ATOM 389 CE MET A 28 9.394 11.831 3.279 1.00 75.20 C ATOM 0 H MET A 28 10.131 15.175 7.630 1.00 43.34 H new ATOM 0 HA MET A 28 12.187 14.117 5.782 1.00 24.00 H new ATOM 0 HB2 MET A 28 10.077 16.007 4.806 1.00 52.22 H new ATOM 0 HB3 MET A 28 10.983 14.795 3.922 1.00 52.22 H new ATOM 0 HG2 MET A 28 9.573 13.162 5.556 1.00 45.34 H new ATOM 0 HG3 MET A 28 8.464 14.517 5.499 1.00 45.34 H new ATOM 0 HE1 MET A 28 9.115 11.357 2.338 1.00 75.20 H new ATOM 0 HE2 MET A 28 10.480 11.901 3.343 1.00 75.20 H new ATOM 0 HE3 MET A 28 9.019 11.234 4.111 1.00 75.20 H new ATOM 399 N PRO A 29 13.495 16.176 6.184 1.00 60.20 N ATOM 400 CA PRO A 29 14.322 17.373 6.363 1.00 52.01 C ATOM 401 C PRO A 29 14.213 18.334 5.184 1.00 13.43 C ATOM 402 O PRO A 29 14.624 19.491 5.274 1.00 22.03 O ATOM 403 CB PRO A 29 15.742 16.811 6.465 1.00 41.20 C ATOM 404 CG PRO A 29 15.689 15.513 5.735 1.00 4.44 C ATOM 405 CD PRO A 29 14.307 14.968 5.961 1.00 75.53 C ATOM 0 HA PRO A 29 14.015 17.954 7.233 1.00 52.01 H new ATOM 0 HB2 PRO A 29 16.469 17.488 6.016 1.00 41.20 H new ATOM 0 HB3 PRO A 29 16.038 16.669 7.504 1.00 41.20 H new ATOM 0 HG2 PRO A 29 15.884 15.655 4.672 1.00 4.44 H new ATOM 0 HG3 PRO A 29 16.446 14.824 6.109 1.00 4.44 H new ATOM 0 HD2 PRO A 29 13.954 14.400 5.101 1.00 75.53 H new ATOM 0 HD3 PRO A 29 14.275 14.298 6.820 1.00 75.53 H new ATOM 413 N SER A 30 13.655 17.848 4.080 1.00 44.42 N ATOM 414 CA SER A 30 13.495 18.664 2.882 1.00 42.22 C ATOM 415 C SER A 30 12.298 19.600 3.018 1.00 74.45 C ATOM 416 O SER A 30 11.676 19.979 2.025 1.00 53.31 O ATOM 417 CB SER A 30 13.323 17.772 1.651 1.00 50.11 C ATOM 418 OG SER A 30 13.607 18.486 0.460 1.00 73.20 O ATOM 0 H SER A 30 13.306 16.894 3.990 1.00 44.42 H new ATOM 0 HA SER A 30 14.394 19.268 2.761 1.00 42.22 H new ATOM 0 HB2 SER A 30 13.985 16.909 1.728 1.00 50.11 H new ATOM 0 HB3 SER A 30 12.303 17.389 1.615 1.00 50.11 H new ATOM 0 HG SER A 30 13.073 19.307 0.435 1.00 73.20 H new ATOM 424 N CYS A 31 11.980 19.968 4.254 1.00 34.51 N ATOM 425 CA CYS A 31 10.857 20.858 4.523 1.00 72.23 C ATOM 426 C CYS A 31 11.322 22.309 4.610 1.00 31.42 C ATOM 427 O CYS A 31 12.002 22.697 5.559 1.00 33.10 O ATOM 428 CB CYS A 31 10.159 20.455 5.824 1.00 44.05 C ATOM 429 SG CYS A 31 8.418 19.963 5.612 1.00 1.21 S ATOM 0 H CYS A 31 12.485 19.663 5.086 1.00 34.51 H new ATOM 0 HA CYS A 31 10.150 20.770 3.698 1.00 72.23 H new ATOM 0 HB2 CYS A 31 10.707 19.628 6.277 1.00 44.05 H new ATOM 0 HB3 CYS A 31 10.207 21.290 6.523 1.00 44.05 H new ATOM 0 HG CYS A 31 8.088 19.121 6.546 1.00 1.21 H new