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+ 152:sc= -1.78! (180deg=-3.65!) 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 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 153:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.182 13.503 8.963 1.00 22.31 N ATOM 336 CA LYS A 25 9.620 14.344 7.855 1.00 33.42 C ATOM 337 C LYS A 25 8.720 15.567 7.712 1.00 33.21 C ATOM 338 O LYS A 25 9.184 16.653 7.367 1.00 23.25 O ATOM 339 CB LYS A 25 9.622 13.543 6.551 1.00 50.54 C ATOM 340 CG LYS A 25 11.009 13.331 5.970 1.00 63.20 C ATOM 341 CD LYS A 25 11.701 14.652 5.681 1.00 44.20 C ATOM 342 CE LYS A 25 11.239 15.246 4.360 1.00 53.55 C ATOM 343 NZ LYS A 25 9.817 15.685 4.416 1.00 34.31 N ATOM 0 HA LYS A 25 10.634 14.684 8.067 1.00 33.42 H new ATOM 0 HB2 LYS A 25 9.160 12.572 6.730 1.00 50.54 H new ATOM 0 HB3 LYS A 25 9.004 14.059 5.816 1.00 50.54 H new ATOM 0 HG2 LYS A 25 11.611 12.749 6.667 1.00 63.20 H new ATOM 0 HG3 LYS A 25 10.934 12.750 5.051 1.00 63.20 H new ATOM 0 HD2 LYS A 25 11.497 15.355 6.488 1.00 44.20 H new ATOM 0 HD3 LYS A 25 12.780 14.501 5.655 1.00 44.20 H new ATOM 0 HE2 LYS A 25 11.871 16.096 4.103 1.00 53.55 H new ATOM 0 HE3 LYS A 25 11.360 14.507 3.568 1.00 53.55 H new ATOM 0 HZ1 LYS A 25 9.668 16.466 3.746 1.00 34.31 H new ATOM 0 HZ2 LYS A 25 9.198 14.889 4.162 1.00 34.31 H new ATOM 0 HZ3 LYS A 25 9.591 16.007 5.379 1.00 34.31 H new ATOM 357 N GLU A 26 7.431 15.382 7.981 1.00 52.35 N ATOM 358 CA GLU A 26 6.467 16.472 7.882 1.00 41.22 C ATOM 359 C GLU A 26 6.961 17.705 8.633 1.00 44.23 C ATOM 360 O GLU A 26 6.946 18.817 8.103 1.00 73.32 O ATOM 361 CB GLU A 26 5.110 16.034 8.436 1.00 12.10 C ATOM 362 CG GLU A 26 4.784 14.575 8.166 1.00 62.24 C ATOM 363 CD GLU A 26 3.315 14.258 8.366 1.00 11.13 C ATOM 364 OE1 GLU A 26 2.764 14.639 9.420 1.00 53.42 O ATOM 365 OE2 GLU A 26 2.716 13.629 7.469 1.00 64.42 O ATOM 0 H GLU A 26 7.031 14.489 8.269 1.00 52.35 H new ATOM 0 HA GLU A 26 6.355 16.730 6.829 1.00 41.22 H new ATOM 0 HB2 GLU A 26 5.093 16.208 9.512 1.00 12.10 H new ATOM 0 HB3 GLU A 26 4.330 16.658 8.000 1.00 12.10 H new ATOM 0 HG2 GLU A 26 5.069 14.326 7.144 1.00 62.24 H new ATOM 0 HG3 GLU A 26 5.381 13.945 8.826 1.00 62.24 H new ATOM 372 N CYS A 27 7.400 17.501 9.870 1.00 34.24 N ATOM 373 CA CYS A 27 7.898 18.594 10.696 1.00 12.01 C ATOM 374 C CYS A 27 9.318 18.309 11.177 1.00 34.14 C ATOM 375 O CYS A 27 10.014 19.205 11.654 1.00 70.23 O ATOM 376 CB CYS A 27 6.975 18.816 11.897 1.00 65.55 C ATOM 377 SG CYS A 27 5.345 19.505 11.465 1.00 64.44 S ATOM 0 H CYS A 27 7.421 16.587 10.323 1.00 34.24 H new ATOM 0 HA CYS A 27 7.914 19.498 10.087 1.00 12.01 H new ATOM 0 HB2 CYS A 27 6.831 17.866 12.412 1.00 65.55 H new ATOM 0 HB3 CYS A 27 7.467 19.488 12.600 1.00 65.55 H new ATOM 0 HG CYS A 27 4.637 19.654 12.545 1.00 64.44 H new ATOM 382 N MET A 28 9.739 17.055 11.049 1.00 43.11 N ATOM 383 CA MET A 28 11.076 16.652 11.469 1.00 3.22 C ATOM 384 C MET A 28 11.788 15.888 10.358 1.00 45.14 C ATOM 385 O MET A 28 11.414 14.771 10.001 1.00 31.31 O ATOM 386 CB MET A 28 10.999 15.788 12.729 1.00 3.25 C ATOM 387 CG MET A 28 11.978 16.207 13.814 1.00 0.34 C ATOM 388 SD MET A 28 11.674 15.373 15.384 1.00 44.12 S ATOM 389 CE MET A 28 12.321 16.579 16.539 1.00 4.21 C ATOM 0 H MET A 28 9.174 16.301 10.658 1.00 43.11 H new ATOM 0 HA MET A 28 11.647 17.554 11.689 1.00 3.22 H new ATOM 0 HB2 MET A 28 9.986 15.832 13.129 1.00 3.25 H new ATOM 0 HB3 MET A 28 11.190 14.749 12.460 1.00 3.25 H new ATOM 0 HG2 MET A 28 12.994 15.992 13.484 1.00 0.34 H new ATOM 0 HG3 MET A 28 11.912 17.285 13.961 1.00 0.34 H new ATOM 0 HE1 MET A 28 12.205 16.207 17.557 1.00 4.21 H new ATOM 0 HE2 MET A 28 13.378 16.749 16.333 1.00 4.21 H new ATOM 0 HE3 MET A 28 11.775 17.516 16.431 1.00 4.21 H new ATOM 399 N PRO A 29 12.840 16.503 9.795 1.00 32.43 N ATOM 400 CA PRO A 29 13.626 15.898 8.716 1.00 21.20 C ATOM 401 C PRO A 29 14.453 14.710 9.197 1.00 51.03 C ATOM 402 O PRO A 29 14.995 13.953 8.392 1.00 45.02 O ATOM 403 CB PRO A 29 14.541 17.038 8.262 1.00 23.32 C ATOM 404 CG PRO A 29 14.661 17.925 9.453 1.00 31.52 C ATOM 405 CD PRO A 29 13.342 17.835 10.170 1.00 2.03 C ATOM 0 HA PRO A 29 12.992 15.500 7.923 1.00 21.20 H new ATOM 0 HB2 PRO A 29 15.515 16.663 7.948 1.00 23.32 H new ATOM 0 HB3 PRO A 29 14.116 17.572 7.412 1.00 23.32 H new ATOM 0 HG2 PRO A 29 15.479 17.604 10.098 1.00 31.52 H new ATOM 0 HG3 PRO A 29 14.874 18.952 9.155 1.00 31.52 H new ATOM 0 HD2 PRO A 29 13.464 17.929 11.249 1.00 2.03 H new ATOM 0 HD3 PRO A 29 12.659 18.625 9.856 1.00 2.03 H new ATOM 413 N SER A 30 14.544 14.553 10.513 1.00 23.43 N ATOM 414 CA SER A 30 15.308 13.458 11.101 1.00 1.21 C ATOM 415 C SER A 30 14.567 12.134 10.945 1.00 24.40 C ATOM 416 O SER A 30 14.946 11.123 11.539 1.00 51.34 O ATOM 417 CB SER A 30 15.577 13.734 12.582 1.00 63.33 C ATOM 418 OG SER A 30 14.567 13.167 13.398 1.00 71.12 O ATOM 0 H SER A 30 14.099 15.169 11.193 1.00 23.43 H new ATOM 0 HA SER A 30 16.259 13.386 10.573 1.00 1.21 H new ATOM 0 HB2 SER A 30 16.547 13.324 12.861 1.00 63.33 H new ATOM 0 HB3 SER A 30 15.625 14.810 12.752 1.00 63.33 H new ATOM 0 HG SER A 30 14.763 13.356 14.340 1.00 71.12 H new ATOM 424 N CYS A 31 13.509 12.146 10.142 1.00 71.02 N ATOM 425 CA CYS A 31 12.713 10.947 9.906 1.00 11.54 C ATOM 426 C CYS A 31 13.387 10.040 8.881 1.00 33.34 C ATOM 427 O CYS A 31 13.734 10.475 7.785 1.00 52.44 O ATOM 428 CB CYS A 31 11.311 11.327 9.424 1.00 4.23 C ATOM 429 SG CYS A 31 9.981 10.889 10.588 1.00 35.24 S ATOM 0 H CYS A 31 13.182 12.973 9.643 1.00 71.02 H new ATOM 0 HA CYS A 31 12.631 10.404 10.848 1.00 11.54 H new ATOM 0 HB2 CYS A 31 11.280 12.401 9.241 1.00 4.23 H new ATOM 0 HB3 CYS A 31 11.121 10.835 8.470 1.00 4.23 H new ATOM 0 HG CYS A 31 8.978 11.700 10.426 1.00 35.24 H new