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 -158:sc= 0 (180deg=-0.428) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 149:sc= -0.0958 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 8.284 17.699 7.557 1.00 14.25 N ATOM 336 CA LYS A 25 9.563 17.516 8.232 1.00 20.34 C ATOM 337 C LYS A 25 9.551 16.253 9.088 1.00 15.23 C ATOM 338 O LYS A 25 10.563 15.564 9.207 1.00 33.32 O ATOM 339 CB LYS A 25 9.882 18.732 9.104 1.00 43.40 C ATOM 340 CG LYS A 25 11.090 19.521 8.628 1.00 12.41 C ATOM 341 CD LYS A 25 10.933 21.006 8.912 1.00 22.12 C ATOM 342 CE LYS A 25 12.225 21.612 9.438 1.00 43.11 C ATOM 343 NZ LYS A 25 12.166 23.100 9.473 1.00 30.31 N ATOM 0 HA LYS A 25 10.335 17.410 7.470 1.00 20.34 H new ATOM 0 HB2 LYS A 25 9.014 19.391 9.126 1.00 43.40 H new ATOM 0 HB3 LYS A 25 10.056 18.399 10.127 1.00 43.40 H new ATOM 0 HG2 LYS A 25 11.987 19.148 9.122 1.00 12.41 H new ATOM 0 HG3 LYS A 25 11.228 19.367 7.558 1.00 12.41 H new ATOM 0 HD2 LYS A 25 10.632 21.522 8.000 1.00 22.12 H new ATOM 0 HD3 LYS A 25 10.136 21.156 9.641 1.00 22.12 H new ATOM 0 HE2 LYS A 25 12.422 21.233 10.441 1.00 43.11 H new ATOM 0 HE3 LYS A 25 13.057 21.296 8.808 1.00 43.11 H new ATOM 0 HZ1 LYS A 25 13.065 23.475 9.837 1.00 30.31 H new ATOM 0 HZ2 LYS A 25 12.003 23.464 8.512 1.00 30.31 H new ATOM 0 HZ3 LYS A 25 11.388 23.402 10.094 1.00 30.31 H new ATOM 357 N GLU A 26 8.398 15.957 9.681 1.00 61.31 N ATOM 358 CA GLU A 26 8.255 14.776 10.525 1.00 44.20 C ATOM 359 C GLU A 26 8.781 13.532 9.814 1.00 10.41 C ATOM 360 O GLU A 26 9.557 12.762 10.379 1.00 23.45 O ATOM 361 CB GLU A 26 6.789 14.574 10.914 1.00 64.25 C ATOM 362 CG GLU A 26 6.029 15.873 11.117 1.00 13.31 C ATOM 363 CD GLU A 26 4.704 15.669 11.825 1.00 34.24 C ATOM 364 OE1 GLU A 26 4.466 14.552 12.330 1.00 23.33 O ATOM 365 OE2 GLU A 26 3.904 16.627 11.875 1.00 60.02 O ATOM 0 H GLU A 26 7.551 16.518 9.593 1.00 61.31 H new ATOM 0 HA GLU A 26 8.844 14.933 11.428 1.00 44.20 H new ATOM 0 HB2 GLU A 26 6.293 13.990 10.138 1.00 64.25 H new ATOM 0 HB3 GLU A 26 6.743 13.989 11.832 1.00 64.25 H new ATOM 0 HG2 GLU A 26 6.644 16.562 11.696 1.00 13.31 H new ATOM 0 HG3 GLU A 26 5.851 16.341 10.149 1.00 13.31 H new ATOM 372 N CYS A 27 8.352 13.343 8.571 1.00 73.10 N ATOM 373 CA CYS A 27 8.777 12.193 7.782 1.00 54.34 C ATOM 374 C CYS A 27 9.407 12.640 6.466 1.00 41.13 C ATOM 375 O CYS A 27 10.072 11.858 5.787 1.00 25.15 O ATOM 376 CB CYS A 27 7.587 11.272 7.503 1.00 25.20 C ATOM 377 SG CYS A 27 6.970 10.390 8.973 1.00 53.24 S ATOM 0 H CYS A 27 7.710 13.972 8.088 1.00 73.10 H new ATOM 0 HA CYS A 27 9.525 11.646 8.356 1.00 54.34 H new ATOM 0 HB2 CYS A 27 6.775 11.863 7.080 1.00 25.20 H new ATOM 0 HB3 CYS A 27 7.876 10.541 6.748 1.00 25.20 H new ATOM 0 HG CYS A 27 5.963 9.639 8.638 1.00 53.24 H new ATOM 382 N MET A 28 9.193 13.903 6.112 1.00 13.00 N ATOM 383 CA MET A 28 9.741 14.454 4.878 1.00 1.54 C ATOM 384 C MET A 28 10.502 15.748 5.152 1.00 21.22 C ATOM 385 O MET A 28 9.927 16.764 5.541 1.00 14.40 O ATOM 386 CB MET A 28 8.622 14.712 3.868 1.00 72.23 C ATOM 387 CG MET A 28 7.453 13.749 3.998 1.00 54.15 C ATOM 388 SD MET A 28 7.951 12.024 3.829 1.00 50.51 S ATOM 389 CE MET A 28 6.398 11.191 4.147 1.00 21.43 C ATOM 0 H MET A 28 8.644 14.564 6.662 1.00 13.00 H new ATOM 0 HA MET A 28 10.436 13.725 4.461 1.00 1.54 H new ATOM 0 HB2 MET A 28 8.258 15.732 3.994 1.00 72.23 H new ATOM 0 HB3 MET A 28 9.030 14.641 2.860 1.00 72.23 H new ATOM 0 HG2 MET A 28 6.976 13.892 4.968 1.00 54.15 H new ATOM 0 HG3 MET A 28 6.708 13.984 3.238 1.00 54.15 H new ATOM 0 HE1 MET A 28 6.593 10.166 4.464 1.00 21.43 H new ATOM 0 HE2 MET A 28 5.857 11.717 4.934 1.00 21.43 H new ATOM 0 HE3 MET A 28 5.797 11.182 3.238 1.00 21.43 H new ATOM 399 N PRO A 29 11.827 15.711 4.946 1.00 51.15 N ATOM 400 CA PRO A 29 12.695 16.872 5.164 1.00 54.32 C ATOM 401 C PRO A 29 12.465 17.970 4.131 1.00 70.04 C ATOM 402 O PRO A 29 12.912 19.104 4.305 1.00 32.55 O ATOM 403 CB PRO A 29 14.104 16.293 5.024 1.00 25.11 C ATOM 404 CG PRO A 29 13.937 15.093 4.157 1.00 52.33 C ATOM 405 CD PRO A 29 12.580 14.533 4.482 1.00 13.42 C ATOM 0 HA PRO A 29 12.508 17.345 6.128 1.00 54.32 H new ATOM 0 HB2 PRO A 29 14.785 17.015 4.574 1.00 25.11 H new ATOM 0 HB3 PRO A 29 14.520 16.025 5.995 1.00 25.11 H new ATOM 0 HG2 PRO A 29 14.006 15.361 3.103 1.00 52.33 H new ATOM 0 HG3 PRO A 29 14.719 14.359 4.352 1.00 52.33 H new ATOM 0 HD2 PRO A 29 12.114 14.077 3.609 1.00 13.42 H new ATOM 0 HD3 PRO A 29 12.637 13.763 5.252 1.00 13.42 H new ATOM 413 N SER A 30 11.765 17.626 3.054 1.00 3.01 N ATOM 414 CA SER A 30 11.479 18.582 1.991 1.00 62.03 C ATOM 415 C SER A 30 10.330 19.505 2.385 1.00 72.34 C ATOM 416 O SER A 30 9.603 20.010 1.529 1.00 54.11 O ATOM 417 CB SER A 30 11.136 17.847 0.694 1.00 64.34 C ATOM 418 OG SER A 30 11.485 18.623 -0.440 1.00 21.42 O ATOM 0 H SER A 30 11.386 16.693 2.895 1.00 3.01 H new ATOM 0 HA SER A 30 12.371 19.188 1.832 1.00 62.03 H new ATOM 0 HB2 SER A 30 11.663 16.894 0.662 1.00 64.34 H new ATOM 0 HB3 SER A 30 10.070 17.622 0.671 1.00 64.34 H new ATOM 0 HG SER A 30 11.257 18.131 -1.256 1.00 21.42 H new ATOM 424 N CYS A 31 10.172 19.720 3.686 1.00 12.02 N ATOM 425 CA CYS A 31 9.112 20.581 4.196 1.00 35.12 C ATOM 426 C CYS A 31 9.621 22.003 4.410 1.00 42.44 C ATOM 427 O CYS A 31 10.633 22.218 5.075 1.00 25.50 O ATOM 428 CB CYS A 31 8.560 20.023 5.510 1.00 61.34 C ATOM 429 SG CYS A 31 6.798 19.566 5.442 1.00 52.12 S ATOM 0 H CYS A 31 10.765 19.309 4.407 1.00 12.02 H new ATOM 0 HA CYS A 31 8.313 20.607 3.455 1.00 35.12 H new ATOM 0 HB2 CYS A 31 9.141 19.145 5.792 1.00 61.34 H new ATOM 0 HB3 CYS A 31 8.702 20.765 6.296 1.00 61.34 H new ATOM 0 HG CYS A 31 6.575 18.575 6.253 1.00 52.12 H new