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= -0.229 (180deg=-1.2!) 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 -54:sc= 0.0185 USER MOD Single : A 31 CYS SG : rot 150:sc= -0.118 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.260 11.516 11.622 1.00 40.21 N ATOM 336 CA LYS A 25 9.695 10.463 10.713 1.00 62.43 C ATOM 337 C LYS A 25 9.037 10.618 9.346 1.00 71.45 C ATOM 338 O LYS A 25 9.648 10.332 8.317 1.00 64.32 O ATOM 339 CB LYS A 25 9.364 9.088 11.297 1.00 22.51 C ATOM 340 CG LYS A 25 10.592 8.265 11.651 1.00 55.44 C ATOM 341 CD LYS A 25 10.344 7.388 12.866 1.00 74.53 C ATOM 342 CE LYS A 25 11.004 6.026 12.714 1.00 70.24 C ATOM 343 NZ LYS A 25 10.556 5.327 11.477 1.00 44.31 N ATOM 0 HA LYS A 25 10.775 10.548 10.589 1.00 62.43 H new ATOM 0 HB2 LYS A 25 8.755 9.220 12.191 1.00 22.51 H new ATOM 0 HB3 LYS A 25 8.760 8.533 10.579 1.00 22.51 H new ATOM 0 HG2 LYS A 25 10.870 7.641 10.802 1.00 55.44 H new ATOM 0 HG3 LYS A 25 11.433 8.930 11.847 1.00 55.44 H new ATOM 0 HD2 LYS A 25 10.729 7.883 13.758 1.00 74.53 H new ATOM 0 HD3 LYS A 25 9.271 7.260 13.011 1.00 74.53 H new ATOM 0 HE2 LYS A 25 12.087 6.148 12.690 1.00 70.24 H new ATOM 0 HE3 LYS A 25 10.771 5.411 13.583 1.00 70.24 H new ATOM 0 HZ1 LYS A 25 10.534 4.301 11.646 1.00 44.31 H new ATOM 0 HZ2 LYS A 25 9.604 5.655 11.218 1.00 44.31 H new ATOM 0 HZ3 LYS A 25 11.217 5.536 10.702 1.00 44.31 H new ATOM 357 N GLU A 26 7.788 11.073 9.343 1.00 11.12 N ATOM 358 CA GLU A 26 7.048 11.266 8.101 1.00 3.24 C ATOM 359 C GLU A 26 7.869 12.073 7.099 1.00 21.50 C ATOM 360 O GLU A 26 7.994 11.693 5.934 1.00 4.52 O ATOM 361 CB GLU A 26 5.721 11.975 8.378 1.00 73.05 C ATOM 362 CG GLU A 26 5.083 11.579 9.699 1.00 53.25 C ATOM 363 CD GLU A 26 3.634 12.016 9.801 1.00 42.02 C ATOM 364 OE1 GLU A 26 2.990 12.183 8.744 1.00 14.22 O ATOM 365 OE2 GLU A 26 3.145 12.191 10.936 1.00 24.14 O ATOM 0 H GLU A 26 7.267 11.315 10.186 1.00 11.12 H new ATOM 0 HA GLU A 26 6.845 10.285 7.672 1.00 3.24 H new ATOM 0 HB2 GLU A 26 5.886 13.052 8.373 1.00 73.05 H new ATOM 0 HB3 GLU A 26 5.025 11.755 7.568 1.00 73.05 H new ATOM 0 HG2 GLU A 26 5.141 10.497 9.817 1.00 53.25 H new ATOM 0 HG3 GLU A 26 5.650 12.020 10.519 1.00 53.25 H new ATOM 372 N CYS A 27 8.426 13.187 7.560 1.00 1.32 N ATOM 373 CA CYS A 27 9.234 14.049 6.706 1.00 41.20 C ATOM 374 C CYS A 27 10.615 14.277 7.314 1.00 62.23 C ATOM 375 O CYS A 27 11.529 14.755 6.642 1.00 14.42 O ATOM 376 CB CYS A 27 8.532 15.391 6.490 1.00 2.43 C ATOM 377 SG CYS A 27 6.963 15.271 5.572 1.00 2.04 S ATOM 0 H CYS A 27 8.333 13.515 8.521 1.00 1.32 H new ATOM 0 HA CYS A 27 9.357 13.552 5.744 1.00 41.20 H new ATOM 0 HB2 CYS A 27 8.339 15.848 7.461 1.00 2.43 H new ATOM 0 HB3 CYS A 27 9.205 16.058 5.952 1.00 2.43 H new ATOM 0 HG CYS A 27 6.444 16.456 5.442 1.00 2.04 H new ATOM 382 N MET A 28 10.759 13.930 8.588 1.00 21.25 N ATOM 383 CA MET A 28 12.029 14.095 9.286 1.00 31.23 C ATOM 384 C MET A 28 12.448 12.796 9.967 1.00 33.25 C ATOM 385 O MET A 28 11.805 12.324 10.906 1.00 65.11 O ATOM 386 CB MET A 28 11.924 15.216 10.322 1.00 44.55 C ATOM 387 CG MET A 28 13.056 16.228 10.238 1.00 51.13 C ATOM 388 SD MET A 28 14.599 15.603 10.930 1.00 41.11 S ATOM 389 CE MET A 28 15.424 17.135 11.357 1.00 74.23 C ATOM 0 H MET A 28 10.013 13.533 9.158 1.00 21.25 H new ATOM 0 HA MET A 28 12.788 14.360 8.550 1.00 31.23 H new ATOM 0 HB2 MET A 28 10.974 15.734 10.190 1.00 44.55 H new ATOM 0 HB3 MET A 28 11.912 14.778 11.320 1.00 44.55 H new ATOM 0 HG2 MET A 28 13.215 16.504 9.195 1.00 51.13 H new ATOM 0 HG3 MET A 28 12.766 17.136 10.767 1.00 51.13 H new ATOM 0 HE1 MET A 28 16.396 16.914 11.798 1.00 74.23 H new ATOM 0 HE2 MET A 28 15.562 17.737 10.459 1.00 74.23 H new ATOM 0 HE3 MET A 28 14.817 17.687 12.074 1.00 74.23 H new ATOM 399 N PRO A 29 13.550 12.203 9.486 1.00 70.53 N ATOM 400 CA PRO A 29 14.079 10.950 10.034 1.00 12.10 C ATOM 401 C PRO A 29 14.667 11.131 11.429 1.00 20.32 C ATOM 402 O PRO A 29 14.928 10.156 12.134 1.00 30.02 O ATOM 403 CB PRO A 29 15.174 10.561 9.038 1.00 2.40 C ATOM 404 CG PRO A 29 15.598 11.849 8.419 1.00 35.31 C ATOM 405 CD PRO A 29 14.365 12.709 8.369 1.00 43.00 C ATOM 0 HA PRO A 29 13.301 10.195 10.149 1.00 12.10 H new ATOM 0 HB2 PRO A 29 16.008 10.069 9.539 1.00 2.40 H new ATOM 0 HB3 PRO A 29 14.798 9.866 8.287 1.00 2.40 H new ATOM 0 HG2 PRO A 29 16.383 12.325 9.007 1.00 35.31 H new ATOM 0 HG3 PRO A 29 16.002 11.688 7.420 1.00 35.31 H new ATOM 0 HD2 PRO A 29 14.606 13.765 8.494 1.00 43.00 H new ATOM 0 HD3 PRO A 29 13.845 12.611 7.416 1.00 43.00 H new ATOM 413 N SER A 30 14.873 12.384 11.822 1.00 60.21 N ATOM 414 CA SER A 30 15.434 12.692 13.132 1.00 32.23 C ATOM 415 C SER A 30 14.369 12.580 14.219 1.00 53.21 C ATOM 416 O SER A 30 14.445 13.249 15.250 1.00 34.21 O ATOM 417 CB SER A 30 16.036 14.098 13.135 1.00 50.20 C ATOM 418 OG SER A 30 17.026 14.227 14.140 1.00 24.13 O ATOM 0 H SER A 30 14.660 13.202 11.252 1.00 60.21 H new ATOM 0 HA SER A 30 16.221 11.967 13.342 1.00 32.23 H new ATOM 0 HB2 SER A 30 16.473 14.312 12.160 1.00 50.20 H new ATOM 0 HB3 SER A 30 15.249 14.834 13.299 1.00 50.20 H new ATOM 0 HG SER A 30 16.649 13.965 15.006 1.00 24.13 H new ATOM 424 N CYS A 31 13.376 11.730 13.980 1.00 54.31 N ATOM 425 CA CYS A 31 12.293 11.530 14.936 1.00 25.40 C ATOM 426 C CYS A 31 12.569 10.319 15.824 1.00 43.25 C ATOM 427 O CYS A 31 12.786 9.213 15.332 1.00 65.23 O ATOM 428 CB CYS A 31 10.964 11.345 14.202 1.00 51.11 C ATOM 429 SG CYS A 31 9.734 12.642 14.553 1.00 2.34 S ATOM 0 H CYS A 31 13.299 11.168 13.132 1.00 54.31 H new ATOM 0 HA CYS A 31 12.231 12.416 15.568 1.00 25.40 H new ATOM 0 HB2 CYS A 31 11.154 11.320 13.129 1.00 51.11 H new ATOM 0 HB3 CYS A 31 10.543 10.377 14.473 1.00 51.11 H new ATOM 0 HG CYS A 31 8.960 12.797 13.520 1.00 2.34 H new