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 -52:sc= 0.198 USER MOD Single : A 31 CYS SG : rot 148:sc= -0.0491 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 8.913 17.026 6.772 1.00 60.41 N ATOM 336 CA LYS A 25 9.925 17.564 7.674 1.00 75.14 C ATOM 337 C LYS A 25 9.729 17.033 9.090 1.00 32.20 C ATOM 338 O LYS A 25 10.697 16.784 9.808 1.00 14.41 O ATOM 339 CB LYS A 25 9.871 19.093 7.679 1.00 55.30 C ATOM 340 CG LYS A 25 11.109 19.748 7.092 1.00 70.34 C ATOM 341 CD LYS A 25 10.765 21.032 6.356 1.00 3.22 C ATOM 342 CE LYS A 25 11.792 22.121 6.627 1.00 41.22 C ATOM 343 NZ LYS A 25 13.072 21.868 5.909 1.00 72.24 N ATOM 0 HA LYS A 25 10.903 17.242 7.317 1.00 75.14 H new ATOM 0 HB2 LYS A 25 8.996 19.419 7.116 1.00 55.30 H new ATOM 0 HB3 LYS A 25 9.738 19.440 8.704 1.00 55.30 H new ATOM 0 HG2 LYS A 25 11.820 19.964 7.889 1.00 70.34 H new ATOM 0 HG3 LYS A 25 11.598 19.055 6.407 1.00 70.34 H new ATOM 0 HD2 LYS A 25 10.714 20.836 5.285 1.00 3.22 H new ATOM 0 HD3 LYS A 25 9.778 21.376 6.664 1.00 3.22 H new ATOM 0 HE2 LYS A 25 11.388 23.086 6.320 1.00 41.22 H new ATOM 0 HE3 LYS A 25 11.983 22.182 7.698 1.00 41.22 H new ATOM 0 HZ1 LYS A 25 13.745 22.632 6.120 1.00 72.24 H new ATOM 0 HZ2 LYS A 25 13.471 20.959 6.220 1.00 72.24 H new ATOM 0 HZ3 LYS A 25 12.895 21.835 4.885 1.00 72.24 H new ATOM 357 N GLU A 26 8.471 16.860 9.484 1.00 71.01 N ATOM 358 CA GLU A 26 8.150 16.357 10.815 1.00 41.53 C ATOM 359 C GLU A 26 8.949 15.096 11.127 1.00 62.50 C ATOM 360 O GLU A 26 9.558 14.980 12.191 1.00 34.43 O ATOM 361 CB GLU A 26 6.652 16.066 10.927 1.00 41.53 C ATOM 362 CG GLU A 26 5.783 17.036 10.142 1.00 25.54 C ATOM 363 CD GLU A 26 4.319 16.950 10.528 1.00 44.10 C ATOM 364 OE1 GLU A 26 3.947 15.992 11.237 1.00 71.03 O ATOM 365 OE2 GLU A 26 3.546 17.842 10.121 1.00 43.34 O ATOM 0 H GLU A 26 7.658 17.060 8.901 1.00 71.01 H new ATOM 0 HA GLU A 26 8.419 17.125 11.540 1.00 41.53 H new ATOM 0 HB2 GLU A 26 6.460 15.052 10.575 1.00 41.53 H new ATOM 0 HB3 GLU A 26 6.361 16.099 11.977 1.00 41.53 H new ATOM 0 HG2 GLU A 26 6.139 18.053 10.307 1.00 25.54 H new ATOM 0 HG3 GLU A 26 5.887 16.831 9.077 1.00 25.54 H new ATOM 372 N CYS A 27 8.942 14.152 10.192 1.00 65.52 N ATOM 373 CA CYS A 27 9.665 12.897 10.365 1.00 12.24 C ATOM 374 C CYS A 27 10.644 12.670 9.217 1.00 21.14 C ATOM 375 O CYS A 27 11.534 11.825 9.306 1.00 63.13 O ATOM 376 CB CYS A 27 8.683 11.727 10.452 1.00 21.11 C ATOM 377 SG CYS A 27 7.709 11.686 11.991 1.00 22.21 S ATOM 0 H CYS A 27 8.443 14.232 9.306 1.00 65.52 H new ATOM 0 HA CYS A 27 10.231 12.958 11.294 1.00 12.24 H new ATOM 0 HB2 CYS A 27 8.000 11.776 9.604 1.00 21.11 H new ATOM 0 HB3 CYS A 27 9.238 10.793 10.361 1.00 21.11 H new ATOM 0 HG CYS A 27 6.907 10.663 11.970 1.00 22.21 H new ATOM 382 N MET A 28 10.472 13.431 8.141 1.00 23.42 N ATOM 383 CA MET A 28 11.342 13.313 6.976 1.00 13.23 C ATOM 384 C MET A 28 11.902 14.675 6.577 1.00 62.51 C ATOM 385 O MET A 28 11.177 15.566 6.137 1.00 55.52 O ATOM 386 CB MET A 28 10.577 12.699 5.802 1.00 11.22 C ATOM 387 CG MET A 28 10.011 11.320 6.100 1.00 14.44 C ATOM 388 SD MET A 28 8.524 11.385 7.119 1.00 4.32 S ATOM 389 CE MET A 28 8.264 9.644 7.449 1.00 53.20 C ATOM 0 H MET A 28 9.739 14.135 8.051 1.00 23.42 H new ATOM 0 HA MET A 28 12.174 12.660 7.239 1.00 13.23 H new ATOM 0 HB2 MET A 28 9.761 13.365 5.523 1.00 11.22 H new ATOM 0 HB3 MET A 28 11.242 12.631 4.941 1.00 11.22 H new ATOM 0 HG2 MET A 28 9.782 10.815 5.162 1.00 14.44 H new ATOM 0 HG3 MET A 28 10.768 10.722 6.607 1.00 14.44 H new ATOM 0 HE1 MET A 28 7.377 9.520 8.071 1.00 53.20 H new ATOM 0 HE2 MET A 28 8.125 9.112 6.508 1.00 53.20 H new ATOM 0 HE3 MET A 28 9.132 9.239 7.970 1.00 53.20 H new ATOM 399 N PRO A 29 13.224 14.840 6.733 1.00 10.42 N ATOM 400 CA PRO A 29 13.910 16.091 6.394 1.00 25.53 C ATOM 401 C PRO A 29 13.958 16.336 4.890 1.00 5.11 C ATOM 402 O PRO A 29 14.243 17.447 4.442 1.00 71.43 O ATOM 403 CB PRO A 29 15.322 15.881 6.947 1.00 4.03 C ATOM 404 CG PRO A 29 15.506 14.403 6.966 1.00 65.23 C ATOM 405 CD PRO A 29 14.150 13.820 7.252 1.00 2.13 C ATOM 0 HA PRO A 29 13.400 16.961 6.807 1.00 25.53 H new ATOM 0 HB2 PRO A 29 16.069 16.365 6.318 1.00 4.03 H new ATOM 0 HB3 PRO A 29 15.423 16.305 7.946 1.00 4.03 H new ATOM 0 HG2 PRO A 29 15.891 14.045 6.011 1.00 65.23 H new ATOM 0 HG3 PRO A 29 16.226 14.109 7.730 1.00 65.23 H new ATOM 0 HD2 PRO A 29 14.012 12.861 6.753 1.00 2.13 H new ATOM 0 HD3 PRO A 29 14.003 13.649 8.318 1.00 2.13 H new ATOM 413 N SER A 30 13.678 15.293 4.116 1.00 62.05 N ATOM 414 CA SER A 30 13.693 15.395 2.661 1.00 52.10 C ATOM 415 C SER A 30 12.413 16.049 2.149 1.00 34.54 C ATOM 416 O SER A 30 11.977 15.793 1.026 1.00 32.34 O ATOM 417 CB SER A 30 13.858 14.010 2.033 1.00 71.20 C ATOM 418 OG SER A 30 14.261 14.109 0.678 1.00 32.10 O ATOM 0 H SER A 30 13.438 14.368 4.472 1.00 62.05 H new ATOM 0 HA SER A 30 14.539 16.019 2.374 1.00 52.10 H new ATOM 0 HB2 SER A 30 14.597 13.438 2.595 1.00 71.20 H new ATOM 0 HB3 SER A 30 12.917 13.464 2.097 1.00 71.20 H new ATOM 0 HG SER A 30 13.653 14.710 0.199 1.00 32.10 H new ATOM 424 N CYS A 31 11.814 16.894 2.982 1.00 70.13 N ATOM 425 CA CYS A 31 10.583 17.585 2.616 1.00 4.03 C ATOM 426 C CYS A 31 10.887 18.947 1.998 1.00 63.41 C ATOM 427 O CYS A 31 11.902 19.568 2.309 1.00 43.31 O ATOM 428 CB CYS A 31 9.688 17.759 3.844 1.00 34.23 C ATOM 429 SG CYS A 31 8.060 16.955 3.697 1.00 74.22 S ATOM 0 H CYS A 31 12.161 17.117 3.915 1.00 70.13 H new ATOM 0 HA CYS A 31 10.061 16.978 1.876 1.00 4.03 H new ATOM 0 HB2 CYS A 31 10.203 17.356 4.716 1.00 34.23 H new ATOM 0 HB3 CYS A 31 9.541 18.824 4.025 1.00 34.23 H new ATOM 0 HG CYS A 31 7.670 16.547 4.868 1.00 74.22 H new