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+ -119:sc= 0.551 (180deg=-2.24!) 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 -50:sc= 0.237 USER MOD Single : A 31 CYS SG : rot 149:sc= -0.0857 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 9.070 19.548 7.980 1.00 71.23 N ATOM 336 CA LYS A 25 9.764 20.534 8.799 1.00 44.02 C ATOM 337 C LYS A 25 9.470 20.316 10.279 1.00 14.25 C ATOM 338 O LYS A 25 10.335 20.521 11.130 1.00 60.21 O ATOM 339 CB LYS A 25 9.352 21.950 8.389 1.00 71.53 C ATOM 340 CG LYS A 25 10.485 22.763 7.786 1.00 34.42 C ATOM 341 CD LYS A 25 11.622 22.952 8.775 1.00 4.34 C ATOM 342 CE LYS A 25 11.191 23.794 9.967 1.00 72.24 C ATOM 343 NZ LYS A 25 10.890 22.954 11.159 1.00 53.00 N ATOM 0 HA LYS A 25 10.835 20.413 8.638 1.00 44.02 H new ATOM 0 HB2 LYS A 25 8.537 21.888 7.668 1.00 71.53 H new ATOM 0 HB3 LYS A 25 8.965 22.474 9.263 1.00 71.53 H new ATOM 0 HG2 LYS A 25 10.858 22.262 6.893 1.00 34.42 H new ATOM 0 HG3 LYS A 25 10.109 23.737 7.472 1.00 34.42 H new ATOM 0 HD2 LYS A 25 11.969 21.979 9.122 1.00 4.34 H new ATOM 0 HD3 LYS A 25 12.464 23.431 8.275 1.00 4.34 H new ATOM 0 HE2 LYS A 25 11.979 24.505 10.213 1.00 72.24 H new ATOM 0 HE3 LYS A 25 10.309 24.376 9.701 1.00 72.24 H new ATOM 0 HZ1 LYS A 25 9.896 23.086 11.434 1.00 53.00 H new ATOM 0 HZ2 LYS A 25 11.056 21.953 10.929 1.00 53.00 H new ATOM 0 HZ3 LYS A 25 11.508 23.235 11.947 1.00 53.00 H new ATOM 357 N GLU A 26 8.243 19.899 10.579 1.00 25.01 N ATOM 358 CA GLU A 26 7.837 19.653 11.958 1.00 55.14 C ATOM 359 C GLU A 26 8.852 18.768 12.675 1.00 72.01 C ATOM 360 O GLU A 26 9.288 19.077 13.784 1.00 2.40 O ATOM 361 CB GLU A 26 6.455 18.997 11.995 1.00 33.05 C ATOM 362 CG GLU A 26 5.522 19.478 10.897 1.00 41.23 C ATOM 363 CD GLU A 26 4.077 19.092 11.147 1.00 64.41 C ATOM 364 OE1 GLU A 26 3.370 19.854 11.838 1.00 73.13 O ATOM 365 OE2 GLU A 26 3.655 18.026 10.651 1.00 13.02 O ATOM 0 H GLU A 26 7.514 19.725 9.887 1.00 25.01 H new ATOM 0 HA GLU A 26 7.791 20.612 12.473 1.00 55.14 H new ATOM 0 HB2 GLU A 26 6.573 17.917 11.912 1.00 33.05 H new ATOM 0 HB3 GLU A 26 5.995 19.194 12.963 1.00 33.05 H new ATOM 0 HG2 GLU A 26 5.595 20.562 10.813 1.00 41.23 H new ATOM 0 HG3 GLU A 26 5.845 19.062 9.943 1.00 41.23 H new ATOM 372 N CYS A 27 9.223 17.665 12.034 1.00 21.31 N ATOM 373 CA CYS A 27 10.186 16.733 12.609 1.00 34.03 C ATOM 374 C CYS A 27 11.367 16.521 11.667 1.00 70.50 C ATOM 375 O CYS A 27 12.408 16.000 12.068 1.00 53.33 O ATOM 376 CB CYS A 27 9.512 15.393 12.911 1.00 61.34 C ATOM 377 SG CYS A 27 8.323 15.452 14.290 1.00 61.54 S ATOM 0 H CYS A 27 8.871 17.394 11.116 1.00 21.31 H new ATOM 0 HA CYS A 27 10.559 17.162 13.539 1.00 34.03 H new ATOM 0 HB2 CYS A 27 8.996 15.048 12.015 1.00 61.34 H new ATOM 0 HB3 CYS A 27 10.281 14.655 13.140 1.00 61.34 H new ATOM 0 HG CYS A 27 7.805 14.273 14.467 1.00 61.54 H new ATOM 382 N MET A 28 11.197 16.927 10.413 1.00 2.32 N ATOM 383 CA MET A 28 12.250 16.783 9.414 1.00 32.12 C ATOM 384 C MET A 28 12.519 18.110 8.712 1.00 11.23 C ATOM 385 O MET A 28 11.679 18.634 7.981 1.00 53.42 O ATOM 386 CB MET A 28 11.864 15.718 8.386 1.00 71.10 C ATOM 387 CG MET A 28 13.030 14.848 7.945 1.00 40.32 C ATOM 388 SD MET A 28 12.501 13.242 7.320 1.00 60.14 S ATOM 389 CE MET A 28 12.289 13.609 5.579 1.00 11.04 C ATOM 0 H MET A 28 10.341 17.358 10.064 1.00 2.32 H new ATOM 0 HA MET A 28 13.161 16.472 9.925 1.00 32.12 H new ATOM 0 HB2 MET A 28 11.086 15.082 8.809 1.00 71.10 H new ATOM 0 HB3 MET A 28 11.435 16.207 7.511 1.00 71.10 H new ATOM 0 HG2 MET A 28 13.593 15.368 7.170 1.00 40.32 H new ATOM 0 HG3 MET A 28 13.707 14.701 8.786 1.00 40.32 H new ATOM 0 HE1 MET A 28 11.962 12.711 5.055 1.00 11.04 H new ATOM 0 HE2 MET A 28 11.539 14.391 5.461 1.00 11.04 H new ATOM 0 HE3 MET A 28 13.237 13.949 5.161 1.00 11.04 H new ATOM 399 N PRO A 29 13.717 18.668 8.939 1.00 44.13 N ATOM 400 CA PRO A 29 14.124 19.941 8.337 1.00 44.24 C ATOM 401 C PRO A 29 14.353 19.825 6.834 1.00 63.24 C ATOM 402 O PRO A 29 14.445 20.831 6.130 1.00 34.22 O ATOM 403 CB PRO A 29 15.436 20.269 9.054 1.00 45.35 C ATOM 404 CG PRO A 29 15.969 18.949 9.491 1.00 24.31 C ATOM 405 CD PRO A 29 14.768 18.099 9.799 1.00 31.24 C ATOM 0 HA PRO A 29 13.358 20.708 8.449 1.00 44.24 H new ATOM 0 HB2 PRO A 29 16.134 20.777 8.389 1.00 45.35 H new ATOM 0 HB3 PRO A 29 15.268 20.929 9.905 1.00 45.35 H new ATOM 0 HG2 PRO A 29 16.578 18.496 8.709 1.00 24.31 H new ATOM 0 HG3 PRO A 29 16.606 19.057 10.369 1.00 24.31 H new ATOM 0 HD2 PRO A 29 14.950 17.049 9.570 1.00 31.24 H new ATOM 0 HD3 PRO A 29 14.497 18.153 10.853 1.00 31.24 H new ATOM 413 N SER A 30 14.445 18.591 6.347 1.00 14.03 N ATOM 414 CA SER A 30 14.666 18.343 4.927 1.00 2.55 C ATOM 415 C SER A 30 13.371 18.510 4.138 1.00 2.34 C ATOM 416 O SER A 30 13.191 17.902 3.083 1.00 53.21 O ATOM 417 CB SER A 30 15.229 16.937 4.715 1.00 34.42 C ATOM 418 OG SER A 30 15.793 16.803 3.422 1.00 32.32 O ATOM 0 H SER A 30 14.370 17.747 6.915 1.00 14.03 H new ATOM 0 HA SER A 30 15.388 19.074 4.564 1.00 2.55 H new ATOM 0 HB2 SER A 30 15.987 16.728 5.469 1.00 34.42 H new ATOM 0 HB3 SER A 30 14.436 16.201 4.847 1.00 34.42 H new ATOM 0 HG SER A 30 15.151 17.117 2.751 1.00 32.32 H new ATOM 424 N CYS A 31 12.472 19.339 4.658 1.00 73.10 N ATOM 425 CA CYS A 31 11.192 19.587 4.004 1.00 4.15 C ATOM 426 C CYS A 31 11.274 20.811 3.096 1.00 30.41 C ATOM 427 O CYS A 31 11.807 21.849 3.483 1.00 11.45 O ATOM 428 CB CYS A 31 10.093 19.786 5.049 1.00 15.31 C ATOM 429 SG CYS A 31 8.757 18.550 4.967 1.00 12.35 S ATOM 0 H CYS A 31 12.606 19.850 5.530 1.00 73.10 H new ATOM 0 HA CYS A 31 10.949 18.718 3.392 1.00 4.15 H new ATOM 0 HB2 CYS A 31 10.541 19.756 6.042 1.00 15.31 H new ATOM 0 HB3 CYS A 31 9.663 20.780 4.924 1.00 15.31 H new ATOM 0 HG CYS A 31 8.271 18.357 6.157 1.00 12.35 H new