USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 95 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.673 -2.177 -1.512 1.00 0.00 N ATOM 272 CA VAL A 17 2.342 -0.958 -1.927 1.00 0.00 C ATOM 273 C VAL A 17 3.372 -0.558 -0.900 1.00 0.00 C ATOM 274 O VAL A 17 4.285 0.210 -1.181 1.00 0.00 O ATOM 275 CB VAL A 17 1.337 0.188 -2.160 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.013 0.955 -0.886 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.822 1.123 -3.257 1.00 0.00 C ATOM 0 HA VAL A 17 2.842 -1.154 -2.876 1.00 0.00 H new ATOM 0 HB VAL A 17 0.406 -0.274 -2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.301 1.749 -1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.579 0.275 -0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.927 1.390 -0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.095 1.922 -3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.782 1.553 -2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.937 0.565 -4.186 1.00 0.00 H new ATOM 287 N ALA A 18 3.231 -1.103 0.291 1.00 0.00 N ATOM 288 CA ALA A 18 4.269 -0.957 1.300 1.00 0.00 C ATOM 289 C ALA A 18 5.563 -1.590 0.804 1.00 0.00 C ATOM 290 O ALA A 18 6.659 -1.211 1.206 1.00 0.00 O ATOM 291 CB ALA A 18 3.855 -1.588 2.614 1.00 0.00 C ATOM 0 H ALA A 18 2.419 -1.646 0.585 1.00 0.00 H new ATOM 0 HA ALA A 18 4.426 0.108 1.473 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.653 -1.461 3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.948 -1.106 2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.666 -2.651 2.464 1.00 0.00 H new ATOM 297 N SER A 19 5.419 -2.534 -0.112 1.00 0.00 N ATOM 298 CA SER A 19 6.550 -3.221 -0.695 1.00 0.00 C ATOM 299 C SER A 19 6.951 -2.506 -1.971 1.00 0.00 C ATOM 300 O SER A 19 7.783 -2.979 -2.741 1.00 0.00 O ATOM 301 CB SER A 19 6.172 -4.667 -0.987 1.00 0.00 C ATOM 302 OG SER A 19 5.692 -5.307 0.187 1.00 0.00 O ATOM 0 H SER A 19 4.515 -2.842 -0.469 1.00 0.00 H new ATOM 0 HA SER A 19 7.392 -3.218 -0.003 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.407 -4.699 -1.763 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.039 -5.204 -1.372 1.00 0.00 H new ATOM 0 HG SER A 19 5.453 -6.234 -0.021 1.00 0.00 H new ATOM 308 N LYS A 20 6.330 -1.356 -2.181 1.00 0.00 N ATOM 309 CA LYS A 20 6.611 -0.522 -3.324 1.00 0.00 C ATOM 310 C LYS A 20 7.217 0.785 -2.842 1.00 0.00 C ATOM 311 O LYS A 20 7.419 1.724 -3.607 1.00 0.00 O ATOM 312 CB LYS A 20 5.331 -0.253 -4.123 1.00 0.00 C ATOM 313 CG LYS A 20 4.999 -1.316 -5.166 1.00 0.00 C ATOM 314 CD LYS A 20 4.933 -2.716 -4.574 1.00 0.00 C ATOM 315 CE LYS A 20 4.478 -3.731 -5.606 1.00 0.00 C ATOM 316 NZ LYS A 20 4.419 -5.103 -5.041 1.00 0.00 N ATOM 0 H LYS A 20 5.616 -0.979 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 20 7.315 -1.033 -3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.495 -0.171 -3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.426 0.711 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.043 -1.077 -5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.752 -1.294 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.914 -2.998 -4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.247 -2.723 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.494 -3.450 -5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.161 -3.717 -6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.104 -5.768 -5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.363 -5.381 -4.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.748 -5.123 -4.246 1.00 0.00 H new ATOM 330 N VAL A 21 7.499 0.819 -1.545 1.00 0.00 N ATOM 331 CA VAL A 21 8.001 2.010 -0.885 1.00 0.00 C ATOM 332 C VAL A 21 9.136 1.635 0.065 1.00 0.00 C ATOM 333 O VAL A 21 10.104 2.368 0.222 1.00 0.00 O ATOM 334 CB VAL A 21 6.884 2.740 -0.097 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.672 2.991 -0.976 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.482 1.965 1.149 1.00 0.00 C ATOM 0 H VAL A 21 7.385 0.018 -0.924 1.00 0.00 H new ATOM 0 HA VAL A 21 8.369 2.688 -1.655 1.00 0.00 H new ATOM 0 HB VAL A 21 7.287 3.702 0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.903 3.504 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.961 3.609 -1.826 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.280 2.040 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.697 2.506 1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.114 0.980 0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.347 1.852 1.802 1.00 0.00 H new ATOM 346 N ALA A 22 9.017 0.473 0.686 1.00 0.00 N ATOM 347 CA ALA A 22 10.045 -0.027 1.582 1.00 0.00 C ATOM 348 C ALA A 22 11.359 -0.297 0.843 1.00 0.00 C ATOM 349 O ALA A 22 12.416 0.131 1.303 1.00 0.00 O ATOM 350 CB ALA A 22 9.548 -1.274 2.284 1.00 0.00 C ATOM 0 H ALA A 22 8.212 -0.145 0.584 1.00 0.00 H new ATOM 0 HA ALA A 22 10.253 0.741 2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.322 -1.646 2.955 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.653 -1.036 2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.311 -2.038 1.544 1.00 0.00 H new ATOM 356 N PRO A 23 11.336 -0.984 -0.323 1.00 0.00 N ATOM 357 CA PRO A 23 12.557 -1.273 -1.064 1.00 0.00 C ATOM 358 C PRO A 23 13.113 -0.022 -1.722 1.00 0.00 C ATOM 359 O PRO A 23 14.303 0.063 -2.018 1.00 0.00 O ATOM 360 CB PRO A 23 12.133 -2.290 -2.131 1.00 0.00 C ATOM 361 CG PRO A 23 10.731 -2.668 -1.798 1.00 0.00 C ATOM 362 CD PRO A 23 10.163 -1.527 -1.014 1.00 0.00 C ATOM 0 HA PRO A 23 13.344 -1.651 -0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.195 -1.857 -3.130 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.786 -3.163 -2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.150 -2.845 -2.703 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.704 -3.590 -1.217 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.697 -0.785 -1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.400 -1.861 -0.311 1.00 0.00 H new ATOM 370 N VAL A 24 12.245 0.960 -1.940 1.00 0.00 N ATOM 371 CA VAL A 24 12.675 2.194 -2.577 1.00 0.00 C ATOM 372 C VAL A 24 13.386 3.088 -1.567 1.00 0.00 C ATOM 373 O VAL A 24 14.412 3.679 -1.872 1.00 0.00 O ATOM 374 CB VAL A 24 11.519 2.952 -3.278 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.696 1.990 -4.111 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.641 3.720 -2.305 1.00 0.00 C ATOM 0 H VAL A 24 11.257 0.926 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 24 13.375 1.918 -3.366 1.00 0.00 H new ATOM 0 HB VAL A 24 11.971 3.697 -3.933 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.886 2.532 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.331 1.528 -4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.278 1.217 -3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.850 4.230 -2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.198 3.027 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.245 4.455 -1.772 1.00 0.00 H new ATOM 386 N VAL A 25 12.867 3.145 -0.343 1.00 0.00 N ATOM 387 CA VAL A 25 13.525 3.882 0.731 1.00 0.00 C ATOM 388 C VAL A 25 14.795 3.182 1.116 1.00 0.00 C ATOM 389 O VAL A 25 15.744 3.788 1.578 1.00 0.00 O ATOM 390 CB VAL A 25 12.611 4.026 1.958 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.319 4.753 3.091 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.356 4.772 1.559 1.00 0.00 C ATOM 0 H VAL A 25 11.995 2.691 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 25 13.752 4.884 0.367 1.00 0.00 H new ATOM 0 HB VAL A 25 12.349 3.031 2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.646 4.839 3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.207 4.193 3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.612 5.749 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.704 4.877 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.624 5.760 1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.835 4.217 0.779 1.00 0.00 H new ATOM 402 N ALA A 26 14.822 1.905 0.863 1.00 0.00 N ATOM 403 CA ALA A 26 16.018 1.132 1.047 1.00 0.00 C ATOM 404 C ALA A 26 17.041 1.467 -0.030 1.00 0.00 C ATOM 405 O ALA A 26 18.152 0.964 -0.025 1.00 0.00 O ATOM 406 CB ALA A 26 15.647 -0.321 1.043 1.00 0.00 C ATOM 0 H ALA A 26 14.021 1.372 0.525 1.00 0.00 H new ATOM 0 HA ALA A 26 16.484 1.372 2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.543 -0.926 1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.946 -0.520 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.182 -0.575 0.091 1.00 0.00 H new ATOM 412 N ALA A 27 16.644 2.324 -0.956 1.00 0.00 N ATOM 413 CA ALA A 27 17.558 2.858 -1.950 1.00 0.00 C ATOM 414 C ALA A 27 17.815 4.338 -1.671 1.00 0.00 C ATOM 415 O ALA A 27 18.878 4.872 -1.983 1.00 0.00 O ATOM 416 CB ALA A 27 16.987 2.671 -3.349 1.00 0.00 C ATOM 0 H ALA A 27 15.687 2.666 -1.039 1.00 0.00 H new ATOM 0 HA ALA A 27 18.503 2.318 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.683 3.076 -4.083 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.835 1.609 -3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.034 3.194 -3.426 1.00 0.00 H new ATOM 422 N PHE A 28 16.824 4.986 -1.065 1.00 0.00 N ATOM 423 CA PHE A 28 16.910 6.397 -0.710 1.00 0.00 C ATOM 424 C PHE A 28 17.685 6.578 0.586 1.00 0.00 C ATOM 425 O PHE A 28 18.353 7.590 0.799 1.00 0.00 O ATOM 426 CB PHE A 28 15.503 6.983 -0.575 1.00 0.00 C ATOM 427 CG PHE A 28 14.857 7.283 -1.881 1.00 0.00 C ATOM 428 CD1 PHE A 28 13.936 6.407 -2.390 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.170 8.421 -2.601 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.328 6.637 -3.587 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.561 8.670 -3.816 1.00 0.00 C ATOM 432 CZ PHE A 28 13.636 7.773 -4.312 1.00 0.00 C ATOM 0 H PHE A 28 15.940 4.547 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 28 17.442 6.926 -1.501 1.00 0.00 H new ATOM 0 HB2 PHE A 28 14.878 6.282 -0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.554 7.898 0.015 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.687 5.517 -1.832 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.895 9.120 -2.211 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.605 5.932 -3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.807 9.561 -4.374 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.156 7.958 -5.261 1.00 0.00 H new ATOM 442 N ALA A 29 17.581 5.586 1.448 1.00 0.00 N ATOM 443 CA ALA A 29 18.299 5.574 2.702 1.00 0.00 C ATOM 444 C ALA A 29 19.678 4.965 2.505 1.00 0.00 C ATOM 445 O ALA A 29 20.683 5.548 2.913 1.00 0.00 O ATOM 446 CB ALA A 29 17.508 4.799 3.741 1.00 0.00 C ATOM 0 H ALA A 29 16.995 4.765 1.296 1.00 0.00 H new ATOM 0 HA ALA A 29 18.424 6.597 3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.054 4.793 4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.537 5.272 3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.364 3.774 3.399 1.00 0.00 H new