USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 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+ -169:sc=-5.34e-05 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.634 -1.485 -1.299 1.00 0.00 N ATOM 272 CA VAL A 17 2.337 -0.239 -1.547 1.00 0.00 C ATOM 273 C VAL A 17 3.479 -0.071 -0.575 1.00 0.00 C ATOM 274 O VAL A 17 4.450 0.617 -0.859 1.00 0.00 O ATOM 275 CB VAL A 17 1.387 0.974 -1.475 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.222 1.504 -0.057 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.842 2.071 -2.423 1.00 0.00 C ATOM 0 HA VAL A 17 2.740 -0.286 -2.559 1.00 0.00 H new ATOM 0 HB VAL A 17 0.403 0.628 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.544 2.357 -0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.812 0.720 0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.192 1.815 0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.158 2.917 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.846 2.394 -2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.849 1.690 -3.444 1.00 0.00 H new ATOM 287 N ALA A 18 3.366 -0.721 0.567 1.00 0.00 N ATOM 288 CA ALA A 18 4.472 -0.755 1.515 1.00 0.00 C ATOM 289 C ALA A 18 5.700 -1.367 0.854 1.00 0.00 C ATOM 290 O ALA A 18 6.829 -0.951 1.096 1.00 0.00 O ATOM 291 CB ALA A 18 4.098 -1.535 2.762 1.00 0.00 C ATOM 0 H ALA A 18 2.532 -1.228 0.862 1.00 0.00 H new ATOM 0 HA ALA A 18 4.700 0.267 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.942 -1.544 3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.241 -1.063 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.842 -2.559 2.488 1.00 0.00 H new ATOM 297 N SER A 19 5.455 -2.305 -0.048 1.00 0.00 N ATOM 298 CA SER A 19 6.515 -2.990 -0.753 1.00 0.00 C ATOM 299 C SER A 19 6.902 -2.182 -1.973 1.00 0.00 C ATOM 300 O SER A 19 7.727 -2.595 -2.785 1.00 0.00 O ATOM 301 CB SER A 19 6.039 -4.371 -1.176 1.00 0.00 C ATOM 302 OG SER A 19 5.700 -5.166 -0.050 1.00 0.00 O ATOM 0 H SER A 19 4.517 -2.609 -0.308 1.00 0.00 H new ATOM 0 HA SER A 19 7.381 -3.099 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.173 -4.275 -1.830 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.820 -4.867 -1.752 1.00 0.00 H new ATOM 0 HG SER A 19 5.396 -6.047 -0.352 1.00 0.00 H new ATOM 308 N LYS A 20 6.288 -1.018 -2.092 1.00 0.00 N ATOM 309 CA LYS A 20 6.546 -0.137 -3.195 1.00 0.00 C ATOM 310 C LYS A 20 7.214 1.122 -2.682 1.00 0.00 C ATOM 311 O LYS A 20 7.482 2.058 -3.434 1.00 0.00 O ATOM 312 CB LYS A 20 5.251 0.205 -3.936 1.00 0.00 C ATOM 313 CG LYS A 20 4.902 -0.756 -5.069 1.00 0.00 C ATOM 314 CD LYS A 20 4.839 -2.203 -4.604 1.00 0.00 C ATOM 315 CE LYS A 20 4.458 -3.143 -5.736 1.00 0.00 C ATOM 316 NZ LYS A 20 3.078 -2.894 -6.234 1.00 0.00 N ATOM 0 H LYS A 20 5.601 -0.667 -1.425 1.00 0.00 H new ATOM 0 HA LYS A 20 7.209 -0.637 -3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.429 0.218 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.335 1.213 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.941 -0.473 -5.498 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.645 -0.664 -5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.807 -2.497 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.113 -2.294 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.165 -3.025 -6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.538 -4.174 -5.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.793 -3.667 -6.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.422 -2.847 -5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.054 -1.993 -6.753 1.00 0.00 H new ATOM 330 N VAL A 21 7.484 1.129 -1.380 1.00 0.00 N ATOM 331 CA VAL A 21 8.048 2.292 -0.724 1.00 0.00 C ATOM 332 C VAL A 21 9.189 1.879 0.196 1.00 0.00 C ATOM 333 O VAL A 21 10.211 2.551 0.280 1.00 0.00 O ATOM 334 CB VAL A 21 6.979 3.067 0.091 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.743 3.330 -0.742 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.596 2.329 1.368 1.00 0.00 C ATOM 0 H VAL A 21 7.318 0.336 -0.761 1.00 0.00 H new ATOM 0 HA VAL A 21 8.427 2.953 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 21 7.425 4.021 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.011 3.874 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.013 3.923 -1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.314 2.382 -1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.845 2.905 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.189 1.350 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.479 2.204 1.995 1.00 0.00 H new ATOM 346 N ALA A 22 9.022 0.752 0.863 1.00 0.00 N ATOM 347 CA ALA A 22 10.023 0.270 1.794 1.00 0.00 C ATOM 348 C ALA A 22 11.302 -0.149 1.070 1.00 0.00 C ATOM 349 O ALA A 22 12.385 0.307 1.437 1.00 0.00 O ATOM 350 CB ALA A 22 9.457 -0.872 2.613 1.00 0.00 C ATOM 0 H ALA A 22 8.201 0.153 0.777 1.00 0.00 H new ATOM 0 HA ALA A 22 10.289 1.084 2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.214 -1.230 3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.586 -0.524 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.162 -1.685 1.949 1.00 0.00 H new ATOM 356 N PRO A 23 11.217 -0.981 0.007 1.00 0.00 N ATOM 357 CA PRO A 23 12.404 -1.447 -0.695 1.00 0.00 C ATOM 358 C PRO A 23 13.045 -0.325 -1.492 1.00 0.00 C ATOM 359 O PRO A 23 14.237 -0.367 -1.800 1.00 0.00 O ATOM 360 CB PRO A 23 11.890 -2.544 -1.638 1.00 0.00 C ATOM 361 CG PRO A 23 10.475 -2.789 -1.237 1.00 0.00 C ATOM 362 CD PRO A 23 9.998 -1.518 -0.610 1.00 0.00 C ATOM 0 HA PRO A 23 13.167 -1.808 -0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.953 -2.227 -2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.486 -3.452 -1.545 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.864 -3.051 -2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.407 -3.620 -0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.584 -0.833 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.217 -1.700 0.129 1.00 0.00 H new ATOM 370 N VAL A 24 12.246 0.688 -1.814 1.00 0.00 N ATOM 371 CA VAL A 24 12.748 1.813 -2.584 1.00 0.00 C ATOM 372 C VAL A 24 13.542 2.756 -1.685 1.00 0.00 C ATOM 373 O VAL A 24 14.636 3.173 -2.036 1.00 0.00 O ATOM 374 CB VAL A 24 11.633 2.576 -3.347 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.693 1.586 -3.998 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.864 3.546 -2.463 1.00 0.00 C ATOM 0 H VAL A 24 11.261 0.750 -1.556 1.00 0.00 H new ATOM 0 HA VAL A 24 13.410 1.405 -3.348 1.00 0.00 H new ATOM 0 HB VAL A 24 12.119 3.181 -4.112 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.911 2.125 -4.533 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.249 0.963 -4.699 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.241 0.956 -3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.099 4.049 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.391 2.999 -1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.550 4.287 -2.053 1.00 0.00 H new ATOM 386 N VAL A 25 13.015 3.041 -0.496 1.00 0.00 N ATOM 387 CA VAL A 25 13.705 3.893 0.469 1.00 0.00 C ATOM 388 C VAL A 25 14.926 3.191 0.997 1.00 0.00 C ATOM 389 O VAL A 25 15.897 3.808 1.415 1.00 0.00 O ATOM 390 CB VAL A 25 12.777 4.281 1.630 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.522 5.086 2.685 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.617 5.081 1.085 1.00 0.00 C ATOM 0 H VAL A 25 12.110 2.693 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 25 14.008 4.807 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 25 12.410 3.372 2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.839 5.346 3.494 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.345 4.492 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.916 5.998 2.236 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.952 5.361 1.902 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.993 5.981 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.068 4.479 0.361 1.00 0.00 H new ATOM 402 N ALA A 26 14.885 1.893 0.928 1.00 0.00 N ATOM 403 CA ALA A 26 16.021 1.085 1.272 1.00 0.00 C ATOM 404 C ALA A 26 17.103 1.209 0.209 1.00 0.00 C ATOM 405 O ALA A 26 18.201 0.684 0.356 1.00 0.00 O ATOM 406 CB ALA A 26 15.551 -0.329 1.445 1.00 0.00 C ATOM 0 H ALA A 26 14.065 1.364 0.632 1.00 0.00 H new ATOM 0 HA ALA A 26 16.468 1.424 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.397 -0.964 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.806 -0.370 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.108 -0.682 0.514 1.00 0.00 H new ATOM 412 N ALA A 27 16.775 1.922 -0.862 1.00 0.00 N ATOM 413 CA ALA A 27 17.735 2.234 -1.906 1.00 0.00 C ATOM 414 C ALA A 27 18.006 3.735 -1.944 1.00 0.00 C ATOM 415 O ALA A 27 19.009 4.186 -2.497 1.00 0.00 O ATOM 416 CB ALA A 27 17.222 1.748 -3.255 1.00 0.00 C ATOM 0 H ALA A 27 15.841 2.297 -1.028 1.00 0.00 H new ATOM 0 HA ALA A 27 18.671 1.721 -1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.951 1.988 -4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.072 0.669 -3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.276 2.239 -3.483 1.00 0.00 H new ATOM 422 N PHE A 28 17.093 4.504 -1.359 1.00 0.00 N ATOM 423 CA PHE A 28 17.241 5.949 -1.272 1.00 0.00 C ATOM 424 C PHE A 28 18.022 6.333 -0.024 1.00 0.00 C ATOM 425 O PHE A 28 18.907 7.189 -0.063 1.00 0.00 O ATOM 426 CB PHE A 28 15.865 6.620 -1.257 1.00 0.00 C ATOM 427 CG PHE A 28 15.238 6.740 -2.601 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.363 5.774 -3.013 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.517 7.800 -3.444 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.765 5.837 -4.235 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.919 7.878 -4.687 1.00 0.00 C ATOM 432 CZ PHE A 28 14.037 6.890 -5.085 1.00 0.00 C ATOM 0 H PHE A 28 16.237 4.145 -0.936 1.00 0.00 H new ATOM 0 HA PHE A 28 17.794 6.292 -2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.201 6.050 -0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.961 7.615 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.142 4.945 -2.357 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.205 8.570 -3.129 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.077 5.062 -4.539 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.139 8.706 -5.344 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.564 6.942 -6.055 1.00 0.00 H new ATOM 442 N ALA A 29 17.690 5.679 1.076 1.00 0.00 N ATOM 443 CA ALA A 29 18.303 5.955 2.360 1.00 0.00 C ATOM 444 C ALA A 29 19.649 5.256 2.487 1.00 0.00 C ATOM 445 O ALA A 29 20.664 5.904 2.743 1.00 0.00 O ATOM 446 CB ALA A 29 17.366 5.522 3.475 1.00 0.00 C ATOM 0 H ALA A 29 16.986 4.941 1.102 1.00 0.00 H new ATOM 0 HA ALA A 29 18.481 7.027 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.828 5.730 4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.428 6.071 3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.169 4.453 3.390 1.00 0.00 H new