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+ 151:sc= -0.0914 (180deg=-0.618) 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= 0.0656 USER MOD Single : A 31 CYS SG : rot 150:sc= -0.102 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.427 16.336 6.722 1.00 43.13 N ATOM 336 CA LYS A 25 10.395 17.252 7.314 1.00 23.52 C ATOM 337 C LYS A 25 10.144 17.416 8.810 1.00 61.13 C ATOM 338 O LYS A 25 11.082 17.560 9.593 1.00 10.00 O ATOM 339 CB LYS A 25 10.329 18.615 6.622 1.00 34.12 C ATOM 340 CG LYS A 25 11.584 18.962 5.840 1.00 13.25 C ATOM 341 CD LYS A 25 11.257 19.745 4.580 1.00 53.20 C ATOM 342 CE LYS A 25 11.607 21.218 4.732 1.00 73.40 C ATOM 343 NZ LYS A 25 13.066 21.421 4.950 1.00 54.31 N ATOM 0 HA LYS A 25 11.390 16.829 7.174 1.00 23.52 H new ATOM 0 HB2 LYS A 25 9.474 18.629 5.946 1.00 34.12 H new ATOM 0 HB3 LYS A 25 10.154 19.386 7.372 1.00 34.12 H new ATOM 0 HG2 LYS A 25 12.256 19.547 6.469 1.00 13.25 H new ATOM 0 HG3 LYS A 25 12.113 18.047 5.574 1.00 13.25 H new ATOM 0 HD2 LYS A 25 11.805 19.325 3.737 1.00 53.20 H new ATOM 0 HD3 LYS A 25 10.196 19.644 4.353 1.00 53.20 H new ATOM 0 HE2 LYS A 25 11.294 21.760 3.839 1.00 73.40 H new ATOM 0 HE3 LYS A 25 11.052 21.639 5.571 1.00 73.40 H new ATOM 0 HZ1 LYS A 25 13.348 22.349 4.573 1.00 54.31 H new ATOM 0 HZ2 LYS A 25 13.273 21.384 5.968 1.00 54.31 H new ATOM 0 HZ3 LYS A 25 13.598 20.673 4.461 1.00 54.31 H new ATOM 357 N GLU A 26 8.873 17.392 9.198 1.00 71.40 N ATOM 358 CA GLU A 26 8.500 17.537 10.600 1.00 2.42 C ATOM 359 C GLU A 26 9.303 16.582 11.479 1.00 42.33 C ATOM 360 O GLU A 26 9.865 16.983 12.499 1.00 74.41 O ATOM 361 CB GLU A 26 7.003 17.279 10.783 1.00 62.24 C ATOM 362 CG GLU A 26 6.157 17.754 9.614 1.00 55.50 C ATOM 363 CD GLU A 26 4.678 17.807 9.948 1.00 43.12 C ATOM 364 OE1 GLU A 26 4.050 16.731 10.032 1.00 52.40 O ATOM 365 OE2 GLU A 26 4.150 18.925 10.125 1.00 23.12 O ATOM 0 H GLU A 26 8.085 17.274 8.562 1.00 71.40 H new ATOM 0 HA GLU A 26 8.725 18.559 10.904 1.00 2.42 H new ATOM 0 HB2 GLU A 26 6.842 16.211 10.927 1.00 62.24 H new ATOM 0 HB3 GLU A 26 6.665 17.778 11.692 1.00 62.24 H new ATOM 0 HG2 GLU A 26 6.492 18.745 9.307 1.00 55.50 H new ATOM 0 HG3 GLU A 26 6.310 17.088 8.765 1.00 55.50 H new ATOM 372 N CYS A 27 9.353 15.317 11.075 1.00 13.24 N ATOM 373 CA CYS A 27 10.085 14.303 11.825 1.00 41.44 C ATOM 374 C CYS A 27 11.120 13.615 10.940 1.00 43.04 C ATOM 375 O CYS A 27 12.024 12.941 11.433 1.00 10.12 O ATOM 376 CB CYS A 27 9.118 13.266 12.399 1.00 63.11 C ATOM 377 SG CYS A 27 8.067 13.895 13.747 1.00 41.30 S ATOM 0 H CYS A 27 8.895 14.970 10.232 1.00 13.24 H new ATOM 0 HA CYS A 27 10.605 14.798 12.645 1.00 41.44 H new ATOM 0 HB2 CYS A 27 8.479 12.897 11.596 1.00 63.11 H new ATOM 0 HB3 CYS A 27 9.691 12.415 12.767 1.00 63.11 H new ATOM 0 HG CYS A 27 7.283 12.946 14.165 1.00 41.30 H new ATOM 382 N MET A 28 10.981 13.790 9.630 1.00 40.44 N ATOM 383 CA MET A 28 11.905 13.187 8.676 1.00 51.52 C ATOM 384 C MET A 28 12.451 14.235 7.712 1.00 44.54 C ATOM 385 O MET A 28 11.723 14.806 6.899 1.00 64.53 O ATOM 386 CB MET A 28 11.208 12.072 7.894 1.00 44.11 C ATOM 387 CG MET A 28 10.130 11.354 8.689 1.00 1.23 C ATOM 388 SD MET A 28 10.810 10.268 9.958 1.00 71.34 S ATOM 389 CE MET A 28 9.314 9.521 10.601 1.00 44.11 C ATOM 0 H MET A 28 10.238 14.344 9.205 1.00 40.44 H new ATOM 0 HA MET A 28 12.739 12.763 9.234 1.00 51.52 H new ATOM 0 HB2 MET A 28 10.763 12.495 6.993 1.00 44.11 H new ATOM 0 HB3 MET A 28 11.954 11.346 7.570 1.00 44.11 H new ATOM 0 HG2 MET A 28 9.478 12.091 9.158 1.00 1.23 H new ATOM 0 HG3 MET A 28 9.511 10.769 8.009 1.00 1.23 H new ATOM 0 HE1 MET A 28 9.570 8.822 11.397 1.00 44.11 H new ATOM 0 HE2 MET A 28 8.660 10.298 10.997 1.00 44.11 H new ATOM 0 HE3 MET A 28 8.800 8.988 9.801 1.00 44.11 H new ATOM 399 N PRO A 29 13.764 14.497 7.802 1.00 11.12 N ATOM 400 CA PRO A 29 14.437 15.478 6.945 1.00 34.20 C ATOM 401 C PRO A 29 14.529 15.014 5.495 1.00 24.45 C ATOM 402 O PRO A 29 14.824 15.804 4.598 1.00 31.55 O ATOM 403 CB PRO A 29 15.833 15.589 7.561 1.00 23.35 C ATOM 404 CG PRO A 29 16.046 14.288 8.255 1.00 34.42 C ATOM 405 CD PRO A 29 14.692 13.855 8.748 1.00 43.30 C ATOM 0 HA PRO A 29 13.897 16.424 6.907 1.00 34.20 H new ATOM 0 HB2 PRO A 29 16.591 15.758 6.796 1.00 23.35 H new ATOM 0 HB3 PRO A 29 15.892 16.424 8.259 1.00 23.35 H new ATOM 0 HG2 PRO A 29 16.469 13.548 7.576 1.00 34.42 H new ATOM 0 HG3 PRO A 29 16.746 14.397 9.083 1.00 34.42 H new ATOM 0 HD2 PRO A 29 14.589 12.770 8.738 1.00 43.30 H new ATOM 0 HD3 PRO A 29 14.513 14.183 9.772 1.00 43.30 H new ATOM 413 N SER A 30 14.276 13.728 5.273 1.00 31.12 N ATOM 414 CA SER A 30 14.334 13.158 3.932 1.00 23.02 C ATOM 415 C SER A 30 13.073 13.496 3.143 1.00 44.42 C ATOM 416 O SER A 30 12.668 12.753 2.249 1.00 32.52 O ATOM 417 CB SER A 30 14.511 11.640 4.007 1.00 14.25 C ATOM 418 OG SER A 30 15.043 11.128 2.798 1.00 31.01 O ATOM 0 H SER A 30 14.029 13.061 6.004 1.00 31.12 H new ATOM 0 HA SER A 30 15.191 13.591 3.417 1.00 23.02 H new ATOM 0 HB2 SER A 30 15.174 11.389 4.835 1.00 14.25 H new ATOM 0 HB3 SER A 30 13.550 11.169 4.214 1.00 14.25 H new ATOM 0 HG SER A 30 14.495 11.432 2.045 1.00 31.01 H new ATOM 424 N CYS A 31 12.457 14.625 3.479 1.00 22.53 N ATOM 425 CA CYS A 31 11.242 15.064 2.804 1.00 21.41 C ATOM 426 C CYS A 31 11.569 16.030 1.669 1.00 23.30 C ATOM 427 O CYS A 31 12.675 16.563 1.594 1.00 42.12 O ATOM 428 CB CYS A 31 10.293 15.733 3.800 1.00 23.25 C ATOM 429 SG CYS A 31 8.689 14.888 3.982 1.00 4.30 S ATOM 0 H CYS A 31 12.780 15.253 4.215 1.00 22.53 H new ATOM 0 HA CYS A 31 10.754 14.186 2.381 1.00 21.41 H new ATOM 0 HB2 CYS A 31 10.780 15.779 4.774 1.00 23.25 H new ATOM 0 HB3 CYS A 31 10.116 16.761 3.483 1.00 23.25 H new ATOM 0 HG CYS A 31 8.233 15.077 5.185 1.00 4.30 H new