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 -162:sc= -0.0631 (180deg=-0.489) USER MOD Single : A 30 SER OG : rot -55:sc= 0.00212 USER MOD Single : A 31 CYS SG : rot 151:sc= -0.0598 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 10.917 13.165 7.240 1.00 50.35 N ATOM 336 CA LYS A 25 11.687 13.874 6.224 1.00 12.22 C ATOM 337 C LYS A 25 11.197 15.311 6.075 1.00 71.04 C ATOM 338 O LYS A 25 11.986 16.222 5.826 1.00 12.02 O ATOM 339 CB LYS A 25 11.588 13.148 4.881 1.00 44.13 C ATOM 340 CG LYS A 25 12.907 12.560 4.409 1.00 20.34 C ATOM 341 CD LYS A 25 12.697 11.271 3.632 1.00 15.02 C ATOM 342 CE LYS A 25 13.646 11.173 2.448 1.00 52.01 C ATOM 343 NZ LYS A 25 13.842 9.763 2.009 1.00 13.53 N ATOM 0 HA LYS A 25 12.729 13.895 6.542 1.00 12.22 H new ATOM 0 HB2 LYS A 25 10.852 12.348 4.963 1.00 44.13 H new ATOM 0 HB3 LYS A 25 11.220 13.844 4.127 1.00 44.13 H new ATOM 0 HG2 LYS A 25 13.425 13.284 3.781 1.00 20.34 H new ATOM 0 HG3 LYS A 25 13.549 12.367 5.269 1.00 20.34 H new ATOM 0 HD2 LYS A 25 12.849 10.418 4.293 1.00 15.02 H new ATOM 0 HD3 LYS A 25 11.667 11.221 3.279 1.00 15.02 H new ATOM 0 HE2 LYS A 25 13.253 11.760 1.618 1.00 52.01 H new ATOM 0 HE3 LYS A 25 14.609 11.607 2.718 1.00 52.01 H new ATOM 0 HZ1 LYS A 25 14.495 9.739 1.200 1.00 13.53 H new ATOM 0 HZ2 LYS A 25 14.241 9.208 2.793 1.00 13.53 H new ATOM 0 HZ3 LYS A 25 12.927 9.357 1.727 1.00 13.53 H new ATOM 357 N GLU A 26 9.891 15.505 6.229 1.00 52.32 N ATOM 358 CA GLU A 26 9.297 16.832 6.111 1.00 5.10 C ATOM 359 C GLU A 26 10.055 17.845 6.965 1.00 31.43 C ATOM 360 O GLU A 26 10.411 18.926 6.497 1.00 44.12 O ATOM 361 CB GLU A 26 7.826 16.796 6.528 1.00 32.24 C ATOM 362 CG GLU A 26 7.119 15.504 6.154 1.00 54.10 C ATOM 363 CD GLU A 26 5.609 15.625 6.220 1.00 14.50 C ATOM 364 OE1 GLU A 26 5.110 16.331 7.122 1.00 34.31 O ATOM 365 OE2 GLU A 26 4.926 15.016 5.371 1.00 61.43 O ATOM 0 H GLU A 26 9.224 14.761 6.436 1.00 52.32 H new ATOM 0 HA GLU A 26 9.363 17.140 5.068 1.00 5.10 H new ATOM 0 HB2 GLU A 26 7.759 16.938 7.607 1.00 32.24 H new ATOM 0 HB3 GLU A 26 7.305 17.633 6.064 1.00 32.24 H new ATOM 0 HG2 GLU A 26 7.413 15.212 5.146 1.00 54.10 H new ATOM 0 HG3 GLU A 26 7.446 14.708 6.824 1.00 54.10 H new ATOM 372 N CYS A 27 10.297 17.486 8.222 1.00 40.12 N ATOM 373 CA CYS A 27 11.011 18.362 9.143 1.00 33.34 C ATOM 374 C CYS A 27 12.217 17.649 9.747 1.00 30.53 C ATOM 375 O CYS A 27 13.090 18.280 10.342 1.00 21.42 O ATOM 376 CB CYS A 27 10.075 18.836 10.257 1.00 51.42 C ATOM 377 SG CYS A 27 8.743 19.941 9.688 1.00 52.21 S ATOM 0 H CYS A 27 10.009 16.595 8.626 1.00 40.12 H new ATOM 0 HA CYS A 27 11.365 19.227 8.582 1.00 33.34 H new ATOM 0 HB2 CYS A 27 9.630 17.965 10.738 1.00 51.42 H new ATOM 0 HB3 CYS A 27 10.663 19.353 11.015 1.00 51.42 H new ATOM 0 HG CYS A 27 8.004 20.286 10.700 1.00 52.21 H new ATOM 382 N MET A 28 12.258 16.330 9.589 1.00 33.45 N ATOM 383 CA MET A 28 13.357 15.531 10.118 1.00 64.42 C ATOM 384 C MET A 28 13.950 14.637 9.033 1.00 31.42 C ATOM 385 O MET A 28 13.304 13.715 8.534 1.00 25.51 O ATOM 386 CB MET A 28 12.877 14.677 11.293 1.00 60.21 C ATOM 387 CG MET A 28 11.722 15.296 12.062 1.00 13.51 C ATOM 388 SD MET A 28 12.192 16.810 12.922 1.00 40.03 S ATOM 389 CE MET A 28 13.312 16.162 14.160 1.00 31.03 C ATOM 0 H MET A 28 11.543 15.792 9.099 1.00 33.45 H new ATOM 0 HA MET A 28 14.133 16.212 10.467 1.00 64.42 H new ATOM 0 HB2 MET A 28 12.572 13.699 10.920 1.00 60.21 H new ATOM 0 HB3 MET A 28 13.710 14.512 11.976 1.00 60.21 H new ATOM 0 HG2 MET A 28 10.906 15.513 11.372 1.00 13.51 H new ATOM 0 HG3 MET A 28 11.344 14.574 12.786 1.00 13.51 H new ATOM 0 HE1 MET A 28 13.438 16.895 14.956 1.00 31.03 H new ATOM 0 HE2 MET A 28 12.902 15.242 14.576 1.00 31.03 H new ATOM 0 HE3 MET A 28 14.279 15.954 13.702 1.00 31.03 H new ATOM 399 N PRO A 29 15.208 14.914 8.658 1.00 35.32 N ATOM 400 CA PRO A 29 15.914 14.145 7.629 1.00 42.40 C ATOM 401 C PRO A 29 16.259 12.735 8.093 1.00 24.45 C ATOM 402 O PRO A 29 16.629 11.879 7.289 1.00 0.13 O ATOM 403 CB PRO A 29 17.190 14.958 7.393 1.00 32.11 C ATOM 404 CG PRO A 29 17.407 15.701 8.666 1.00 34.21 C ATOM 405 CD PRO A 29 16.037 15.998 9.210 1.00 13.04 C ATOM 0 HA PRO A 29 15.307 14.008 6.734 1.00 42.40 H new ATOM 0 HB2 PRO A 29 18.036 14.310 7.164 1.00 32.11 H new ATOM 0 HB3 PRO A 29 17.074 15.641 6.551 1.00 32.11 H new ATOM 0 HG2 PRO A 29 17.987 15.106 9.372 1.00 34.21 H new ATOM 0 HG3 PRO A 29 17.965 16.621 8.491 1.00 34.21 H new ATOM 0 HD2 PRO A 29 16.028 15.995 10.300 1.00 13.04 H new ATOM 0 HD3 PRO A 29 15.682 16.978 8.891 1.00 13.04 H new ATOM 413 N SER A 30 16.136 12.498 9.396 1.00 50.53 N ATOM 414 CA SER A 30 16.438 11.192 9.968 1.00 64.44 C ATOM 415 C SER A 30 15.288 10.217 9.733 1.00 23.23 C ATOM 416 O SER A 30 15.082 9.283 10.509 1.00 2.34 O ATOM 417 CB SER A 30 16.716 11.319 11.467 1.00 43.34 C ATOM 418 OG SER A 30 17.549 10.267 11.922 1.00 33.04 O ATOM 0 H SER A 30 15.829 13.195 10.075 1.00 50.53 H new ATOM 0 HA SER A 30 17.328 10.803 9.473 1.00 64.44 H new ATOM 0 HB2 SER A 30 17.192 12.278 11.672 1.00 43.34 H new ATOM 0 HB3 SER A 30 15.775 11.306 12.017 1.00 43.34 H new ATOM 0 HG SER A 30 17.148 9.405 11.683 1.00 33.04 H new ATOM 424 N CYS A 31 14.541 10.441 8.657 1.00 23.44 N ATOM 425 CA CYS A 31 13.411 9.584 8.319 1.00 42.22 C ATOM 426 C CYS A 31 13.822 8.516 7.310 1.00 73.35 C ATOM 427 O CYS A 31 14.095 8.817 6.148 1.00 34.54 O ATOM 428 CB CYS A 31 12.262 10.421 7.753 1.00 32.23 C ATOM 429 SG CYS A 31 10.745 10.378 8.761 1.00 1.25 S ATOM 0 H CYS A 31 14.698 11.209 8.004 1.00 23.44 H new ATOM 0 HA CYS A 31 13.076 9.088 9.230 1.00 42.22 H new ATOM 0 HB2 CYS A 31 12.593 11.455 7.657 1.00 32.23 H new ATOM 0 HB3 CYS A 31 12.029 10.067 6.749 1.00 32.23 H new ATOM 0 HG CYS A 31 10.098 11.497 8.619 1.00 1.25 H new