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 1.584 -1.483 -1.335 1.00 0.00 N ATOM 272 CA VAL A 17 2.280 -0.241 -1.629 1.00 0.00 C ATOM 273 C VAL A 17 3.423 -0.030 -0.658 1.00 0.00 C ATOM 274 O VAL A 17 4.385 0.668 -0.955 1.00 0.00 O ATOM 275 CB VAL A 17 1.315 0.959 -1.586 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.112 1.491 -0.173 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.766 2.062 -2.531 1.00 0.00 C ATOM 0 HA VAL A 17 2.686 -0.315 -2.638 1.00 0.00 H new ATOM 0 HB VAL A 17 0.346 0.596 -1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.424 2.336 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.697 0.703 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.070 1.815 0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.065 2.895 -2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.760 2.405 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.797 1.678 -3.550 1.00 0.00 H new ATOM 287 N ALA A 18 3.315 -0.647 0.501 1.00 0.00 N ATOM 288 CA ALA A 18 4.416 -0.650 1.459 1.00 0.00 C ATOM 289 C ALA A 18 5.630 -1.341 0.853 1.00 0.00 C ATOM 290 O ALA A 18 6.771 -1.037 1.189 1.00 0.00 O ATOM 291 CB ALA A 18 4.018 -1.334 2.755 1.00 0.00 C ATOM 0 H ALA A 18 2.483 -1.152 0.807 1.00 0.00 H new ATOM 0 HA ALA A 18 4.668 0.385 1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.860 -1.320 3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.173 -0.808 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.735 -2.366 2.550 1.00 0.00 H new ATOM 297 N SER A 19 5.370 -2.235 -0.086 1.00 0.00 N ATOM 298 CA SER A 19 6.421 -2.957 -0.768 1.00 0.00 C ATOM 299 C SER A 19 6.806 -2.192 -2.016 1.00 0.00 C ATOM 300 O SER A 19 7.588 -2.656 -2.840 1.00 0.00 O ATOM 301 CB SER A 19 5.933 -4.353 -1.129 1.00 0.00 C ATOM 302 OG SER A 19 5.453 -5.031 0.023 1.00 0.00 O ATOM 0 H SER A 19 4.428 -2.477 -0.393 1.00 0.00 H new ATOM 0 HA SER A 19 7.292 -3.053 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.140 -4.285 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.746 -4.922 -1.580 1.00 0.00 H new ATOM 0 HG SER A 19 5.142 -5.925 -0.230 1.00 0.00 H new ATOM 308 N LYS A 20 6.230 -1.007 -2.141 1.00 0.00 N ATOM 309 CA LYS A 20 6.495 -0.131 -3.256 1.00 0.00 C ATOM 310 C LYS A 20 7.203 1.114 -2.754 1.00 0.00 C ATOM 311 O LYS A 20 7.384 2.091 -3.484 1.00 0.00 O ATOM 312 CB LYS A 20 5.193 0.249 -3.963 1.00 0.00 C ATOM 313 CG LYS A 20 4.805 -0.677 -5.109 1.00 0.00 C ATOM 314 CD LYS A 20 4.757 -2.137 -4.686 1.00 0.00 C ATOM 315 CE LYS A 20 4.243 -3.023 -5.806 1.00 0.00 C ATOM 316 NZ LYS A 20 4.265 -4.460 -5.433 1.00 0.00 N ATOM 0 H LYS A 20 5.564 -0.630 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 20 7.131 -0.648 -3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.386 0.259 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.286 1.264 -4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.830 -0.382 -5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.520 -0.561 -5.924 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.754 -2.464 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.114 -2.243 -3.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.225 -2.730 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.852 -2.870 -6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.906 -5.030 -6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.240 -4.747 -5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.664 -4.611 -4.598 1.00 0.00 H new ATOM 330 N VAL A 21 7.593 1.061 -1.483 1.00 0.00 N ATOM 331 CA VAL A 21 8.175 2.202 -0.799 1.00 0.00 C ATOM 332 C VAL A 21 9.312 1.749 0.112 1.00 0.00 C ATOM 333 O VAL A 21 10.327 2.422 0.244 1.00 0.00 O ATOM 334 CB VAL A 21 7.123 2.970 0.046 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.894 3.303 -0.774 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.726 2.192 1.294 1.00 0.00 C ATOM 0 H VAL A 21 7.513 0.226 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 21 8.557 2.875 -1.567 1.00 0.00 H new ATOM 0 HB VAL A 21 7.591 3.902 0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.177 3.840 -0.153 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.180 3.927 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.439 2.382 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.988 2.762 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.298 1.232 1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.607 2.024 1.914 1.00 0.00 H new ATOM 346 N ALA A 22 9.141 0.595 0.734 1.00 0.00 N ATOM 347 CA ALA A 22 10.150 0.056 1.626 1.00 0.00 C ATOM 348 C ALA A 22 11.432 -0.304 0.876 1.00 0.00 C ATOM 349 O ALA A 22 12.519 0.093 1.303 1.00 0.00 O ATOM 350 CB ALA A 22 9.593 -1.146 2.358 1.00 0.00 C ATOM 0 H ALA A 22 8.309 0.012 0.636 1.00 0.00 H new ATOM 0 HA ALA A 22 10.413 0.825 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.353 -1.549 3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.720 -0.846 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.304 -1.910 1.636 1.00 0.00 H new ATOM 356 N PRO A 23 11.351 -1.029 -0.263 1.00 0.00 N ATOM 357 CA PRO A 23 12.541 -1.425 -1.002 1.00 0.00 C ATOM 358 C PRO A 23 13.190 -0.233 -1.686 1.00 0.00 C ATOM 359 O PRO A 23 14.386 -0.243 -1.973 1.00 0.00 O ATOM 360 CB PRO A 23 12.034 -2.430 -2.045 1.00 0.00 C ATOM 361 CG PRO A 23 10.620 -2.717 -1.671 1.00 0.00 C ATOM 362 CD PRO A 23 10.134 -1.511 -0.931 1.00 0.00 C ATOM 0 HA PRO A 23 13.301 -1.848 -0.346 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.097 -2.016 -3.051 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.634 -3.340 -2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.012 -2.902 -2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.555 -3.609 -1.048 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.719 -0.762 -1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.352 -1.763 -0.215 1.00 0.00 H new ATOM 370 N VAL A 24 12.392 0.803 -1.933 1.00 0.00 N ATOM 371 CA VAL A 24 12.900 1.995 -2.597 1.00 0.00 C ATOM 372 C VAL A 24 13.670 2.872 -1.610 1.00 0.00 C ATOM 373 O VAL A 24 14.746 3.362 -1.924 1.00 0.00 O ATOM 374 CB VAL A 24 11.790 2.810 -3.310 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.884 1.882 -4.085 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.983 3.671 -2.354 1.00 0.00 C ATOM 0 H VAL A 24 11.403 0.840 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 24 13.581 1.654 -3.377 1.00 0.00 H new ATOM 0 HB VAL A 24 12.286 3.494 -3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.107 2.463 -4.582 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.468 1.343 -4.831 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.422 1.170 -3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.222 4.218 -2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.502 3.036 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.645 4.378 -1.854 1.00 0.00 H new ATOM 386 N VAL A 25 13.143 3.027 -0.399 1.00 0.00 N ATOM 387 CA VAL A 25 13.818 3.802 0.639 1.00 0.00 C ATOM 388 C VAL A 25 15.056 3.084 1.095 1.00 0.00 C ATOM 389 O VAL A 25 16.019 3.684 1.549 1.00 0.00 O ATOM 390 CB VAL A 25 12.889 4.057 1.834 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.623 4.775 2.957 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.704 4.873 1.368 1.00 0.00 C ATOM 0 H VAL A 25 12.250 2.626 -0.111 1.00 0.00 H new ATOM 0 HA VAL A 25 14.096 4.766 0.214 1.00 0.00 H new ATOM 0 HB VAL A 25 12.545 3.101 2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.940 4.942 3.790 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.461 4.164 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.994 5.734 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.037 5.060 2.210 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.053 5.823 0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.166 4.325 0.594 1.00 0.00 H new ATOM 402 N ALA A 26 15.037 1.794 0.926 1.00 0.00 N ATOM 403 CA ALA A 26 16.194 0.982 1.192 1.00 0.00 C ATOM 404 C ALA A 26 17.281 1.255 0.164 1.00 0.00 C ATOM 405 O ALA A 26 18.409 0.800 0.301 1.00 0.00 O ATOM 406 CB ALA A 26 15.763 -0.453 1.194 1.00 0.00 C ATOM 0 H ALA A 26 14.222 1.274 0.601 1.00 0.00 H new ATOM 0 HA ALA A 26 16.621 1.224 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.624 -1.091 1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.011 -0.606 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.341 -0.707 0.222 1.00 0.00 H new ATOM 412 N ALA A 27 16.919 2.019 -0.860 1.00 0.00 N ATOM 413 CA ALA A 27 17.867 2.475 -1.860 1.00 0.00 C ATOM 414 C ALA A 27 18.154 3.961 -1.670 1.00 0.00 C ATOM 415 O ALA A 27 19.251 4.439 -1.955 1.00 0.00 O ATOM 416 CB ALA A 27 17.324 2.213 -3.258 1.00 0.00 C ATOM 0 H ALA A 27 15.963 2.337 -1.017 1.00 0.00 H new ATOM 0 HA ALA A 27 18.799 1.922 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 27 18.044 2.560 -3.999 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.155 1.144 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.383 2.748 -3.389 1.00 0.00 H new ATOM 422 N PHE A 28 17.159 4.681 -1.164 1.00 0.00 N ATOM 423 CA PHE A 28 17.280 6.113 -0.927 1.00 0.00 C ATOM 424 C PHE A 28 18.080 6.375 0.335 1.00 0.00 C ATOM 425 O PHE A 28 18.850 7.332 0.417 1.00 0.00 O ATOM 426 CB PHE A 28 15.894 6.747 -0.815 1.00 0.00 C ATOM 427 CG PHE A 28 15.248 7.006 -2.129 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.366 6.088 -2.632 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.516 8.151 -2.859 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.753 6.282 -3.834 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.901 8.362 -4.079 1.00 0.00 C ATOM 432 CZ PHE A 28 14.015 7.423 -4.569 1.00 0.00 C ATOM 0 H PHE A 28 16.252 4.291 -0.908 1.00 0.00 H new ATOM 0 HA PHE A 28 17.805 6.562 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.251 6.092 -0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.977 7.687 -0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.152 5.193 -2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.209 8.884 -2.473 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.062 5.543 -4.212 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.112 9.257 -4.646 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.530 7.579 -5.521 1.00 0.00 H new ATOM 442 N ALA A 29 17.885 5.511 1.311 1.00 0.00 N ATOM 443 CA ALA A 29 18.553 5.622 2.589 1.00 0.00 C ATOM 444 C ALA A 29 19.918 4.949 2.546 1.00 0.00 C ATOM 445 O ALA A 29 20.936 5.593 2.804 1.00 0.00 O ATOM 446 CB ALA A 29 17.682 5.011 3.670 1.00 0.00 C ATOM 0 H ALA A 29 17.257 4.711 1.238 1.00 0.00 H new ATOM 0 HA ALA A 29 18.713 6.676 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.185 5.095 4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.729 5.539 3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.505 3.960 3.443 1.00 0.00 H new