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 -53:sc= 0.165 USER MOD Single : A 31 CYS SG : rot 149:sc= -0.0819 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 8.739 18.110 7.093 1.00 73.31 N ATOM 336 CA LYS A 25 9.755 18.699 7.957 1.00 72.12 C ATOM 337 C LYS A 25 9.592 18.217 9.395 1.00 42.41 C ATOM 338 O LYS A 25 10.576 18.023 10.108 1.00 32.52 O ATOM 339 CB LYS A 25 9.673 20.226 7.907 1.00 51.32 C ATOM 340 CG LYS A 25 10.888 20.880 7.273 1.00 44.22 C ATOM 341 CD LYS A 25 10.507 22.126 6.491 1.00 2.45 C ATOM 342 CE LYS A 25 10.952 23.392 7.209 1.00 61.22 C ATOM 343 NZ LYS A 25 10.083 23.702 8.377 1.00 33.45 N ATOM 0 HA LYS A 25 10.733 18.382 7.595 1.00 72.12 H new ATOM 0 HB2 LYS A 25 8.782 20.516 7.349 1.00 51.32 H new ATOM 0 HB3 LYS A 25 9.552 20.608 8.921 1.00 51.32 H new ATOM 0 HG2 LYS A 25 11.607 21.142 8.049 1.00 44.22 H new ATOM 0 HG3 LYS A 25 11.380 20.169 6.609 1.00 44.22 H new ATOM 0 HD2 LYS A 25 10.962 22.089 5.501 1.00 2.45 H new ATOM 0 HD3 LYS A 25 9.427 22.149 6.345 1.00 2.45 H new ATOM 0 HE2 LYS A 25 11.983 23.276 7.544 1.00 61.22 H new ATOM 0 HE3 LYS A 25 10.936 24.230 6.512 1.00 61.22 H new ATOM 0 HZ1 LYS A 25 10.419 24.571 8.839 1.00 33.45 H new ATOM 0 HZ2 LYS A 25 9.104 23.838 8.055 1.00 33.45 H new ATOM 0 HZ3 LYS A 25 10.118 22.914 9.055 1.00 33.45 H new ATOM 357 N GLU A 26 8.345 18.026 9.813 1.00 53.41 N ATOM 358 CA GLU A 26 8.055 17.567 11.166 1.00 22.31 C ATOM 359 C GLU A 26 8.887 16.335 11.512 1.00 2.21 C ATOM 360 O GLU A 26 9.516 16.273 12.569 1.00 13.32 O ATOM 361 CB GLU A 26 6.566 17.247 11.312 1.00 10.23 C ATOM 362 CG GLU A 26 5.664 18.168 10.508 1.00 60.13 C ATOM 363 CD GLU A 26 4.207 18.060 10.915 1.00 5.02 C ATOM 364 OE1 GLU A 26 3.939 17.935 12.129 1.00 64.34 O ATOM 365 OE2 GLU A 26 3.336 18.101 10.022 1.00 62.42 O ATOM 0 H GLU A 26 7.520 18.182 9.234 1.00 53.41 H new ATOM 0 HA GLU A 26 8.317 18.368 11.858 1.00 22.31 H new ATOM 0 HB2 GLU A 26 6.392 16.218 10.999 1.00 10.23 H new ATOM 0 HB3 GLU A 26 6.291 17.311 12.365 1.00 10.23 H new ATOM 0 HG2 GLU A 26 5.997 19.198 10.635 1.00 60.13 H new ATOM 0 HG3 GLU A 26 5.760 17.930 9.449 1.00 60.13 H new ATOM 372 N CYS A 27 8.886 15.356 10.614 1.00 53.02 N ATOM 373 CA CYS A 27 9.638 14.125 10.822 1.00 4.03 C ATOM 374 C CYS A 27 10.610 13.880 9.672 1.00 60.05 C ATOM 375 O CYS A 27 11.525 13.064 9.781 1.00 10.44 O ATOM 376 CB CYS A 27 8.685 12.937 10.961 1.00 73.31 C ATOM 377 SG CYS A 27 7.730 12.927 12.512 1.00 35.11 S ATOM 0 H CYS A 27 8.372 15.392 9.734 1.00 53.02 H new ATOM 0 HA CYS A 27 10.212 14.231 11.743 1.00 4.03 H new ATOM 0 HB2 CYS A 27 7.992 12.941 10.120 1.00 73.31 H new ATOM 0 HB3 CYS A 27 9.261 12.014 10.895 1.00 73.31 H new ATOM 0 HG CYS A 27 6.952 11.886 12.536 1.00 35.11 H new ATOM 382 N MET A 28 10.404 14.592 8.569 1.00 40.44 N ATOM 383 CA MET A 28 11.263 14.453 7.398 1.00 14.41 C ATOM 384 C MET A 28 11.773 15.814 6.933 1.00 34.24 C ATOM 385 O MET A 28 11.011 16.666 6.476 1.00 32.01 O ATOM 386 CB MET A 28 10.504 13.765 6.262 1.00 63.32 C ATOM 387 CG MET A 28 9.435 12.798 6.743 1.00 30.53 C ATOM 388 SD MET A 28 8.772 11.777 5.413 1.00 31.42 S ATOM 389 CE MET A 28 7.554 10.811 6.303 1.00 74.02 C ATOM 0 H MET A 28 9.650 15.271 8.461 1.00 40.44 H new ATOM 0 HA MET A 28 12.120 13.840 7.677 1.00 14.41 H new ATOM 0 HB2 MET A 28 10.039 14.525 5.634 1.00 63.32 H new ATOM 0 HB3 MET A 28 11.215 13.226 5.636 1.00 63.32 H new ATOM 0 HG2 MET A 28 9.855 12.154 7.516 1.00 30.53 H new ATOM 0 HG3 MET A 28 8.623 13.360 7.203 1.00 30.53 H new ATOM 0 HE1 MET A 28 7.056 10.129 5.614 1.00 74.02 H new ATOM 0 HE2 MET A 28 8.047 10.238 7.088 1.00 74.02 H new ATOM 0 HE3 MET A 28 6.816 11.478 6.750 1.00 74.02 H new ATOM 399 N PRO A 29 13.092 16.024 7.052 1.00 11.44 N ATOM 400 CA PRO A 29 13.733 17.280 6.649 1.00 34.15 C ATOM 401 C PRO A 29 13.740 17.467 5.136 1.00 10.32 C ATOM 402 O PRO A 29 13.997 18.563 4.638 1.00 4.22 O ATOM 403 CB PRO A 29 15.162 17.134 7.177 1.00 21.12 C ATOM 404 CG PRO A 29 15.391 15.664 7.249 1.00 62.44 C ATOM 405 CD PRO A 29 14.060 15.053 7.589 1.00 52.10 C ATOM 0 HA PRO A 29 13.207 18.151 7.040 1.00 34.15 H new ATOM 0 HB2 PRO A 29 15.880 17.614 6.513 1.00 21.12 H new ATOM 0 HB3 PRO A 29 15.272 17.600 8.156 1.00 21.12 H new ATOM 0 HG2 PRO A 29 15.765 15.281 6.300 1.00 62.44 H new ATOM 0 HG3 PRO A 29 16.136 15.422 8.007 1.00 62.44 H new ATOM 0 HD2 PRO A 29 13.940 14.071 7.132 1.00 52.10 H new ATOM 0 HD3 PRO A 29 13.942 14.920 8.664 1.00 52.10 H new ATOM 413 N SER A 30 13.456 16.391 4.410 1.00 55.22 N ATOM 414 CA SER A 30 13.433 16.437 2.952 1.00 32.25 C ATOM 415 C SER A 30 12.135 17.061 2.449 1.00 72.53 C ATOM 416 O SER A 30 11.671 16.756 1.349 1.00 24.22 O ATOM 417 CB SER A 30 13.594 15.029 2.375 1.00 55.45 C ATOM 418 OG SER A 30 13.980 15.079 1.012 1.00 73.30 O ATOM 0 H SER A 30 13.239 15.477 4.807 1.00 55.22 H new ATOM 0 HA SER A 30 14.266 17.056 2.618 1.00 32.25 H new ATOM 0 HB2 SER A 30 14.341 14.481 2.948 1.00 55.45 H new ATOM 0 HB3 SER A 30 12.655 14.483 2.471 1.00 55.45 H new ATOM 0 HG SER A 30 13.351 15.642 0.514 1.00 73.30 H new ATOM 424 N CYS A 31 11.552 17.936 3.261 1.00 22.11 N ATOM 425 CA CYS A 31 10.307 18.604 2.901 1.00 64.45 C ATOM 426 C CYS A 31 10.584 19.955 2.248 1.00 62.11 C ATOM 427 O CYS A 31 11.176 20.842 2.861 1.00 65.11 O ATOM 428 CB CYS A 31 9.429 18.793 4.139 1.00 52.34 C ATOM 429 SG CYS A 31 7.821 17.941 4.047 1.00 25.34 S ATOM 0 H CYS A 31 11.922 18.199 4.174 1.00 22.11 H new ATOM 0 HA CYS A 31 9.780 17.975 2.183 1.00 64.45 H new ATOM 0 HB2 CYS A 31 9.970 18.432 5.014 1.00 52.34 H new ATOM 0 HB3 CYS A 31 9.256 19.859 4.289 1.00 52.34 H new ATOM 0 HG CYS A 31 7.448 17.587 5.241 1.00 25.34 H new