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= 0.046 USER MOD Single : A 31 CYS SG : rot 146:sc= -0.057 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.591 16.374 7.956 1.00 4.42 N ATOM 336 CA LYS A 25 10.476 17.348 8.586 1.00 54.02 C ATOM 337 C LYS A 25 9.993 17.692 9.991 1.00 1.22 C ATOM 338 O LYS A 25 10.797 17.917 10.895 1.00 43.31 O ATOM 339 CB LYS A 25 10.555 18.619 7.737 1.00 64.11 C ATOM 340 CG LYS A 25 11.928 18.863 7.135 1.00 63.12 C ATOM 341 CD LYS A 25 11.828 19.491 5.755 1.00 64.02 C ATOM 342 CE LYS A 25 12.203 20.965 5.785 1.00 63.34 C ATOM 343 NZ LYS A 25 12.802 21.411 4.496 1.00 22.13 N ATOM 0 HA LYS A 25 11.469 16.905 8.660 1.00 54.02 H new ATOM 0 HB2 LYS A 25 9.821 18.556 6.934 1.00 64.11 H new ATOM 0 HB3 LYS A 25 10.280 19.475 8.353 1.00 64.11 H new ATOM 0 HG2 LYS A 25 12.504 19.515 7.792 1.00 63.12 H new ATOM 0 HG3 LYS A 25 12.470 17.920 7.068 1.00 63.12 H new ATOM 0 HD2 LYS A 25 12.485 18.961 5.065 1.00 64.02 H new ATOM 0 HD3 LYS A 25 10.812 19.381 5.377 1.00 64.02 H new ATOM 0 HE2 LYS A 25 11.316 21.561 5.999 1.00 63.34 H new ATOM 0 HE3 LYS A 25 12.910 21.144 6.595 1.00 63.34 H new ATOM 0 HZ1 LYS A 25 13.044 22.421 4.557 1.00 22.13 H new ATOM 0 HZ2 LYS A 25 13.663 20.860 4.304 1.00 22.13 H new ATOM 0 HZ3 LYS A 25 12.118 21.264 3.726 1.00 22.13 H new ATOM 357 N GLU A 26 8.676 17.730 10.167 1.00 31.34 N ATOM 358 CA GLU A 26 8.088 18.046 11.464 1.00 70.12 C ATOM 359 C GLU A 26 8.710 17.193 12.566 1.00 51.02 C ATOM 360 O GLU A 26 9.115 17.706 13.609 1.00 22.24 O ATOM 361 CB GLU A 26 6.574 17.828 11.429 1.00 52.44 C ATOM 362 CG GLU A 26 5.940 18.173 10.091 1.00 3.23 C ATOM 363 CD GLU A 26 4.430 18.287 10.173 1.00 24.11 C ATOM 364 OE1 GLU A 26 3.941 19.159 10.921 1.00 5.51 O ATOM 365 OE2 GLU A 26 3.738 17.504 9.490 1.00 30.00 O ATOM 0 H GLU A 26 7.996 17.546 9.429 1.00 31.34 H new ATOM 0 HA GLU A 26 8.292 19.094 11.681 1.00 70.12 H new ATOM 0 HB2 GLU A 26 6.360 16.786 11.665 1.00 52.44 H new ATOM 0 HB3 GLU A 26 6.110 18.433 12.208 1.00 52.44 H new ATOM 0 HG2 GLU A 26 6.353 19.115 9.730 1.00 3.23 H new ATOM 0 HG3 GLU A 26 6.204 17.408 9.360 1.00 3.23 H new ATOM 372 N CYS A 27 8.781 15.888 12.326 1.00 24.14 N ATOM 373 CA CYS A 27 9.352 14.962 13.297 1.00 3.12 C ATOM 374 C CYS A 27 10.501 14.168 12.682 1.00 41.44 C ATOM 375 O CYS A 27 11.294 13.552 13.393 1.00 42.33 O ATOM 376 CB CYS A 27 8.276 14.005 13.814 1.00 3.24 C ATOM 377 SG CYS A 27 7.047 14.789 14.907 1.00 23.10 S ATOM 0 H CYS A 27 8.450 15.448 11.467 1.00 24.14 H new ATOM 0 HA CYS A 27 9.742 15.545 14.131 1.00 3.12 H new ATOM 0 HB2 CYS A 27 7.759 13.562 12.963 1.00 3.24 H new ATOM 0 HB3 CYS A 27 8.759 13.190 14.353 1.00 3.24 H new ATOM 0 HG CYS A 27 6.178 13.901 15.291 1.00 23.10 H new ATOM 382 N MET A 28 10.583 14.189 11.355 1.00 21.13 N ATOM 383 CA MET A 28 11.636 13.473 10.644 1.00 75.41 C ATOM 384 C MET A 28 12.357 14.396 9.667 1.00 75.53 C ATOM 385 O MET A 28 11.786 14.864 8.682 1.00 75.14 O ATOM 386 CB MET A 28 11.050 12.274 9.894 1.00 14.53 C ATOM 387 CG MET A 28 11.958 11.056 9.891 1.00 4.01 C ATOM 388 SD MET A 28 11.042 9.506 9.791 1.00 1.34 S ATOM 389 CE MET A 28 11.619 8.873 8.219 1.00 71.44 C ATOM 0 H MET A 28 9.934 14.693 10.751 1.00 21.13 H new ATOM 0 HA MET A 28 12.358 13.116 11.378 1.00 75.41 H new ATOM 0 HB2 MET A 28 10.096 12.004 10.346 1.00 14.53 H new ATOM 0 HB3 MET A 28 10.844 12.566 8.864 1.00 14.53 H new ATOM 0 HG2 MET A 28 12.645 11.122 9.048 1.00 4.01 H new ATOM 0 HG3 MET A 28 12.564 11.057 10.797 1.00 4.01 H new ATOM 0 HE1 MET A 28 11.141 7.915 8.015 1.00 71.44 H new ATOM 0 HE2 MET A 28 11.368 9.580 7.428 1.00 71.44 H new ATOM 0 HE3 MET A 28 12.700 8.739 8.256 1.00 71.44 H new ATOM 399 N PRO A 29 13.641 14.665 9.943 1.00 21.34 N ATOM 400 CA PRO A 29 14.467 15.534 9.100 1.00 23.40 C ATOM 401 C PRO A 29 14.789 14.897 7.752 1.00 10.41 C ATOM 402 O PRO A 29 15.241 15.573 6.828 1.00 3.31 O ATOM 403 CB PRO A 29 15.745 15.717 9.923 1.00 34.44 C ATOM 404 CG PRO A 29 15.811 14.509 10.793 1.00 62.32 C ATOM 405 CD PRO A 29 14.386 14.141 11.101 1.00 61.14 C ATOM 0 HA PRO A 29 13.961 16.469 8.860 1.00 23.40 H new ATOM 0 HB2 PRO A 29 16.622 15.791 9.281 1.00 34.44 H new ATOM 0 HB3 PRO A 29 15.707 16.631 10.516 1.00 34.44 H new ATOM 0 HG2 PRO A 29 16.324 13.691 10.287 1.00 62.32 H new ATOM 0 HG3 PRO A 29 16.367 14.717 11.707 1.00 62.32 H new ATOM 0 HD2 PRO A 29 14.263 13.063 11.204 1.00 61.14 H new ATOM 0 HD3 PRO A 29 14.047 14.591 12.034 1.00 61.14 H new ATOM 413 N SER A 30 14.552 13.594 7.647 1.00 64.33 N ATOM 414 CA SER A 30 14.820 12.866 6.412 1.00 64.40 C ATOM 415 C SER A 30 13.710 13.098 5.392 1.00 13.22 C ATOM 416 O SER A 30 13.443 12.248 4.542 1.00 45.32 O ATOM 417 CB SER A 30 14.961 11.369 6.698 1.00 53.13 C ATOM 418 OG SER A 30 15.691 10.720 5.671 1.00 11.21 O ATOM 0 H SER A 30 14.175 13.021 8.402 1.00 64.33 H new ATOM 0 HA SER A 30 15.756 13.239 5.995 1.00 64.40 H new ATOM 0 HB2 SER A 30 15.465 11.224 7.654 1.00 53.13 H new ATOM 0 HB3 SER A 30 13.973 10.918 6.787 1.00 53.13 H new ATOM 0 HG SER A 30 15.294 10.935 4.801 1.00 11.21 H new ATOM 424 N CYS A 31 13.064 14.256 5.484 1.00 61.03 N ATOM 425 CA CYS A 31 11.982 14.603 4.571 1.00 74.21 C ATOM 426 C CYS A 31 12.506 15.410 3.387 1.00 60.12 C ATOM 427 O CYS A 31 12.578 16.637 3.442 1.00 31.31 O ATOM 428 CB CYS A 31 10.901 15.399 5.306 1.00 25.44 C ATOM 429 SG CYS A 31 9.267 14.594 5.324 1.00 62.04 S ATOM 0 H CYS A 31 13.272 14.970 6.182 1.00 61.03 H new ATOM 0 HA CYS A 31 11.549 13.677 4.194 1.00 74.21 H new ATOM 0 HB2 CYS A 31 11.223 15.566 6.334 1.00 25.44 H new ATOM 0 HB3 CYS A 31 10.806 16.379 4.839 1.00 25.44 H new ATOM 0 HG CYS A 31 8.661 14.866 6.442 1.00 62.04 H new