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 -51:sc= 0.178 USER MOD Single : A 31 CYS SG : rot 151:sc= -0.0494 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 10.370 17.302 9.175 1.00 4.30 N ATOM 336 CA LYS A 25 11.238 18.118 10.016 1.00 22.02 C ATOM 337 C LYS A 25 10.677 18.230 11.430 1.00 54.31 C ATOM 338 O LYS A 25 11.427 18.265 12.404 1.00 23.22 O ATOM 339 CB LYS A 25 11.406 19.513 9.410 1.00 14.21 C ATOM 340 CG LYS A 25 12.821 19.808 8.945 1.00 50.42 C ATOM 341 CD LYS A 25 12.829 20.712 7.723 1.00 63.41 C ATOM 342 CE LYS A 25 13.926 21.762 7.814 1.00 55.03 C ATOM 343 NZ LYS A 25 13.514 22.922 8.652 1.00 23.23 N ATOM 0 HA LYS A 25 12.212 17.632 10.068 1.00 22.02 H new ATOM 0 HB2 LYS A 25 10.726 19.617 8.565 1.00 14.21 H new ATOM 0 HB3 LYS A 25 11.113 20.259 10.149 1.00 14.21 H new ATOM 0 HG2 LYS A 25 13.379 20.281 9.753 1.00 50.42 H new ATOM 0 HG3 LYS A 25 13.330 18.873 8.711 1.00 50.42 H new ATOM 0 HD2 LYS A 25 12.973 20.111 6.825 1.00 63.41 H new ATOM 0 HD3 LYS A 25 11.861 21.203 7.626 1.00 63.41 H new ATOM 0 HE2 LYS A 25 14.826 21.312 8.234 1.00 55.03 H new ATOM 0 HE3 LYS A 25 14.181 22.109 6.813 1.00 55.03 H new ATOM 0 HZ1 LYS A 25 14.288 23.615 8.690 1.00 23.23 H new ATOM 0 HZ2 LYS A 25 12.670 23.367 8.238 1.00 23.23 H new ATOM 0 HZ3 LYS A 25 13.296 22.595 9.615 1.00 23.23 H new ATOM 357 N GLU A 26 9.352 18.285 11.533 1.00 4.42 N ATOM 358 CA GLU A 26 8.692 18.393 12.829 1.00 53.03 C ATOM 359 C GLU A 26 9.219 17.339 13.798 1.00 61.34 C ATOM 360 O GLU A 26 9.572 17.647 14.937 1.00 72.45 O ATOM 361 CB GLU A 26 7.178 18.242 12.668 1.00 34.10 C ATOM 362 CG GLU A 26 6.640 18.836 11.377 1.00 1.31 C ATOM 363 CD GLU A 26 5.131 18.987 11.388 1.00 3.21 C ATOM 364 OE1 GLU A 26 4.448 18.087 11.919 1.00 3.13 O ATOM 365 OE2 GLU A 26 4.634 20.007 10.865 1.00 31.41 O ATOM 0 H GLU A 26 8.716 18.257 10.736 1.00 4.42 H new ATOM 0 HA GLU A 26 8.911 19.379 13.239 1.00 53.03 H new ATOM 0 HB2 GLU A 26 6.921 17.183 12.706 1.00 34.10 H new ATOM 0 HB3 GLU A 26 6.682 18.721 13.512 1.00 34.10 H new ATOM 0 HG2 GLU A 26 7.098 19.811 11.212 1.00 1.31 H new ATOM 0 HG3 GLU A 26 6.932 18.201 10.540 1.00 1.31 H new ATOM 372 N CYS A 27 9.270 16.093 13.337 1.00 14.23 N ATOM 373 CA CYS A 27 9.752 14.992 14.161 1.00 23.25 C ATOM 374 C CYS A 27 10.913 14.271 13.481 1.00 55.11 C ATOM 375 O CYS A 27 11.639 13.506 14.115 1.00 53.11 O ATOM 376 CB CYS A 27 8.619 14.004 14.444 1.00 71.43 C ATOM 377 SG CYS A 27 7.342 14.640 15.577 1.00 43.33 S ATOM 0 H CYS A 27 8.983 15.821 12.397 1.00 14.23 H new ATOM 0 HA CYS A 27 10.107 15.406 15.105 1.00 23.25 H new ATOM 0 HB2 CYS A 27 8.148 13.729 13.501 1.00 71.43 H new ATOM 0 HB3 CYS A 27 9.043 13.093 14.866 1.00 71.43 H new ATOM 0 HG CYS A 27 6.427 13.733 15.752 1.00 43.33 H new ATOM 382 N MET A 28 11.080 14.522 12.187 1.00 71.34 N ATOM 383 CA MET A 28 12.153 13.898 11.420 1.00 14.03 C ATOM 384 C MET A 28 12.961 14.947 10.664 1.00 40.15 C ATOM 385 O MET A 28 12.467 15.603 9.746 1.00 2.00 O ATOM 386 CB MET A 28 11.579 12.874 10.439 1.00 13.02 C ATOM 387 CG MET A 28 12.413 11.609 10.324 1.00 22.31 C ATOM 388 SD MET A 28 12.049 10.670 8.828 1.00 3.41 S ATOM 389 CE MET A 28 12.820 9.101 9.217 1.00 43.13 C ATOM 0 H MET A 28 10.487 15.152 11.647 1.00 71.34 H new ATOM 0 HA MET A 28 12.816 13.388 12.119 1.00 14.03 H new ATOM 0 HB2 MET A 28 10.570 12.607 10.754 1.00 13.02 H new ATOM 0 HB3 MET A 28 11.494 13.334 9.455 1.00 13.02 H new ATOM 0 HG2 MET A 28 13.470 11.874 10.334 1.00 22.31 H new ATOM 0 HG3 MET A 28 12.234 10.980 11.196 1.00 22.31 H new ATOM 0 HE1 MET A 28 12.680 8.411 8.385 1.00 43.13 H new ATOM 0 HE2 MET A 28 13.886 9.252 9.388 1.00 43.13 H new ATOM 0 HE3 MET A 28 12.364 8.684 10.115 1.00 43.13 H new ATOM 399 N PRO A 29 14.233 15.111 11.055 1.00 3.22 N ATOM 400 CA PRO A 29 15.137 16.079 10.426 1.00 14.44 C ATOM 401 C PRO A 29 15.523 15.675 9.008 1.00 54.44 C ATOM 402 O PRO A 29 16.054 16.482 8.245 1.00 3.52 O ATOM 403 CB PRO A 29 16.365 16.064 11.340 1.00 71.33 C ATOM 404 CG PRO A 29 16.340 14.721 11.985 1.00 43.04 C ATOM 405 CD PRO A 29 14.888 14.364 12.142 1.00 62.31 C ATOM 0 HA PRO A 29 14.676 17.062 10.325 1.00 14.44 H new ATOM 0 HB2 PRO A 29 17.283 16.213 10.772 1.00 71.33 H new ATOM 0 HB3 PRO A 29 16.316 16.861 12.082 1.00 71.33 H new ATOM 0 HG2 PRO A 29 16.859 13.984 11.372 1.00 43.04 H new ATOM 0 HG3 PRO A 29 16.843 14.743 12.952 1.00 43.04 H new ATOM 0 HD2 PRO A 29 14.726 13.290 12.046 1.00 62.31 H new ATOM 0 HD3 PRO A 29 14.505 14.658 13.119 1.00 62.31 H new ATOM 413 N SER A 30 15.251 14.422 8.660 1.00 62.44 N ATOM 414 CA SER A 30 15.573 13.910 7.333 1.00 64.23 C ATOM 415 C SER A 30 14.541 14.369 6.308 1.00 74.41 C ATOM 416 O SER A 30 14.304 13.697 5.304 1.00 61.55 O ATOM 417 CB SER A 30 15.642 12.382 7.355 1.00 22.43 C ATOM 418 OG SER A 30 16.329 11.885 6.220 1.00 41.24 O ATOM 0 H SER A 30 14.808 13.742 9.278 1.00 62.44 H new ATOM 0 HA SER A 30 16.547 14.306 7.045 1.00 64.23 H new ATOM 0 HB2 SER A 30 16.146 12.051 8.263 1.00 22.43 H new ATOM 0 HB3 SER A 30 14.633 11.970 7.382 1.00 22.43 H new ATOM 0 HG SER A 30 15.946 12.278 5.408 1.00 41.24 H new ATOM 424 N CYS A 31 13.928 15.518 6.569 1.00 54.30 N ATOM 425 CA CYS A 31 12.919 16.069 5.672 1.00 44.05 C ATOM 426 C CYS A 31 13.545 17.056 4.691 1.00 42.43 C ATOM 427 O CYS A 31 14.335 17.916 5.079 1.00 54.52 O ATOM 428 CB CYS A 31 11.815 16.761 6.474 1.00 64.42 C ATOM 429 SG CYS A 31 10.165 16.020 6.259 1.00 51.32 S ATOM 0 H CYS A 31 14.112 16.087 7.395 1.00 54.30 H new ATOM 0 HA CYS A 31 12.484 15.246 5.105 1.00 44.05 H new ATOM 0 HB2 CYS A 31 12.078 16.735 7.531 1.00 64.42 H new ATOM 0 HB3 CYS A 31 11.771 17.810 6.182 1.00 64.42 H new ATOM 0 HG CYS A 31 9.462 16.207 7.336 1.00 51.32 H new