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+ -132:sc= -0.0913 (180deg=-0.503) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.670 -1.297 -0.901 1.00 0.00 N ATOM 272 CA VAL A 17 2.365 -0.022 -0.956 1.00 0.00 C ATOM 273 C VAL A 17 3.466 0.043 0.086 1.00 0.00 C ATOM 274 O VAL A 17 4.469 0.724 -0.094 1.00 0.00 O ATOM 275 CB VAL A 17 1.384 1.153 -0.771 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.110 1.459 0.697 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.867 2.391 -1.512 1.00 0.00 C ATOM 0 HA VAL A 17 2.820 0.063 -1.943 1.00 0.00 H new ATOM 0 HB VAL A 17 0.435 0.843 -1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.413 2.294 0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.676 0.582 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.044 1.720 1.195 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.156 3.204 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.843 2.688 -1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.949 2.169 -2.576 1.00 0.00 H new ATOM 287 N ALA A 18 3.275 -0.688 1.168 1.00 0.00 N ATOM 288 CA ALA A 18 4.306 -0.815 2.194 1.00 0.00 C ATOM 289 C ALA A 18 5.555 -1.475 1.616 1.00 0.00 C ATOM 290 O ALA A 18 6.665 -1.301 2.120 1.00 0.00 O ATOM 291 CB ALA A 18 3.786 -1.611 3.378 1.00 0.00 C ATOM 0 H ALA A 18 2.418 -1.205 1.364 1.00 0.00 H new ATOM 0 HA ALA A 18 4.571 0.184 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.569 -1.695 4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.922 -1.103 3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.493 -2.607 3.046 1.00 0.00 H new ATOM 297 N SER A 19 5.360 -2.204 0.530 1.00 0.00 N ATOM 298 CA SER A 19 6.445 -2.865 -0.163 1.00 0.00 C ATOM 299 C SER A 19 6.842 -2.036 -1.372 1.00 0.00 C ATOM 300 O SER A 19 7.616 -2.472 -2.222 1.00 0.00 O ATOM 301 CB SER A 19 6.004 -4.251 -0.604 1.00 0.00 C ATOM 302 OG SER A 19 5.545 -5.019 0.501 1.00 0.00 O ATOM 0 H SER A 19 4.444 -2.352 0.107 1.00 0.00 H new ATOM 0 HA SER A 19 7.301 -2.965 0.505 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.210 -4.164 -1.345 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.836 -4.764 -1.087 1.00 0.00 H new ATOM 0 HG SER A 19 5.266 -5.905 0.190 1.00 0.00 H new ATOM 308 N LYS A 20 6.283 -0.837 -1.440 1.00 0.00 N ATOM 309 CA LYS A 20 6.579 0.100 -2.504 1.00 0.00 C ATOM 310 C LYS A 20 7.281 1.306 -1.921 1.00 0.00 C ATOM 311 O LYS A 20 7.477 2.319 -2.587 1.00 0.00 O ATOM 312 CB LYS A 20 5.298 0.542 -3.213 1.00 0.00 C ATOM 313 CG LYS A 20 4.880 -0.334 -4.388 1.00 0.00 C ATOM 314 CD LYS A 20 4.790 -1.805 -4.015 1.00 0.00 C ATOM 315 CE LYS A 20 4.164 -2.628 -5.127 1.00 0.00 C ATOM 316 NZ LYS A 20 2.778 -2.187 -5.429 1.00 0.00 N ATOM 0 H LYS A 20 5.611 -0.489 -0.756 1.00 0.00 H new ATOM 0 HA LYS A 20 7.222 -0.389 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.486 0.561 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.431 1.563 -3.569 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.913 0.002 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.596 -0.212 -5.201 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.787 -2.187 -3.797 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.200 -1.914 -3.105 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.775 -2.547 -6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.156 -3.680 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.151 -3.016 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.449 -1.541 -4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.762 -1.695 -6.345 1.00 0.00 H new ATOM 330 N VAL A 21 7.642 1.185 -0.654 1.00 0.00 N ATOM 331 CA VAL A 21 8.244 2.281 0.078 1.00 0.00 C ATOM 332 C VAL A 21 9.483 1.800 0.813 1.00 0.00 C ATOM 333 O VAL A 21 10.478 2.507 0.914 1.00 0.00 O ATOM 334 CB VAL A 21 7.251 2.904 1.090 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.961 3.300 0.402 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.960 1.954 2.243 1.00 0.00 C ATOM 0 H VAL A 21 7.526 0.330 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 21 8.520 3.048 -0.645 1.00 0.00 H new ATOM 0 HB VAL A 21 7.721 3.798 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.278 3.735 1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.174 4.032 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.501 2.418 -0.044 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.260 2.424 2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.524 1.033 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.887 1.724 2.767 1.00 0.00 H new ATOM 346 N ALA A 22 9.422 0.576 1.299 1.00 0.00 N ATOM 347 CA ALA A 22 10.533 -0.010 2.018 1.00 0.00 C ATOM 348 C ALA A 22 11.708 -0.310 1.081 1.00 0.00 C ATOM 349 O ALA A 22 12.841 0.065 1.387 1.00 0.00 O ATOM 350 CB ALA A 22 10.061 -1.258 2.738 1.00 0.00 C ATOM 0 H ALA A 22 8.610 -0.034 1.208 1.00 0.00 H new ATOM 0 HA ALA A 22 10.897 0.705 2.756 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.895 -1.702 3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.270 -0.996 3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.678 -1.975 2.011 1.00 0.00 H new ATOM 356 N PRO A 23 11.479 -0.954 -0.086 1.00 0.00 N ATOM 357 CA PRO A 23 12.556 -1.273 -1.012 1.00 0.00 C ATOM 358 C PRO A 23 13.049 -0.036 -1.744 1.00 0.00 C ATOM 359 O PRO A 23 14.161 -0.013 -2.270 1.00 0.00 O ATOM 360 CB PRO A 23 11.933 -2.265 -2.004 1.00 0.00 C ATOM 361 CG PRO A 23 10.581 -2.580 -1.466 1.00 0.00 C ATOM 362 CD PRO A 23 10.191 -1.421 -0.605 1.00 0.00 C ATOM 0 HA PRO A 23 13.423 -1.681 -0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.866 -1.831 -3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.540 -3.166 -2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.864 -2.722 -2.275 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.598 -3.505 -0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.680 -0.646 -1.177 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.517 -1.722 0.197 1.00 0.00 H new ATOM 370 N VAL A 24 12.220 1.003 -1.772 1.00 0.00 N ATOM 371 CA VAL A 24 12.615 2.240 -2.430 1.00 0.00 C ATOM 372 C VAL A 24 13.550 3.041 -1.528 1.00 0.00 C ATOM 373 O VAL A 24 14.566 3.547 -1.980 1.00 0.00 O ATOM 374 CB VAL A 24 11.415 3.104 -2.893 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.421 2.242 -3.637 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.741 3.839 -1.747 1.00 0.00 C ATOM 0 H VAL A 24 11.289 1.014 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 24 13.144 1.956 -3.339 1.00 0.00 H new ATOM 0 HB VAL A 24 11.805 3.872 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.579 2.854 -3.960 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.904 1.799 -4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.062 1.450 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.908 4.427 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.370 3.117 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.461 4.501 -1.266 1.00 0.00 H new ATOM 386 N VAL A 25 13.228 3.114 -0.238 1.00 0.00 N ATOM 387 CA VAL A 25 14.099 3.769 0.736 1.00 0.00 C ATOM 388 C VAL A 25 15.377 2.980 0.887 1.00 0.00 C ATOM 389 O VAL A 25 16.429 3.508 1.226 1.00 0.00 O ATOM 390 CB VAL A 25 13.397 3.910 2.098 1.00 0.00 C ATOM 391 CG1 VAL A 25 14.336 4.497 3.140 1.00 0.00 C ATOM 392 CG2 VAL A 25 12.174 4.785 1.938 1.00 0.00 C ATOM 0 H VAL A 25 12.371 2.728 0.157 1.00 0.00 H new ATOM 0 HA VAL A 25 14.333 4.770 0.373 1.00 0.00 H new ATOM 0 HB VAL A 25 13.097 2.921 2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.813 4.585 4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 25 15.200 3.844 3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.668 5.483 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.672 4.889 2.900 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.475 5.769 1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.492 4.329 1.220 1.00 0.00 H new ATOM 402 N ALA A 26 15.280 1.718 0.574 1.00 0.00 N ATOM 403 CA ALA A 26 16.428 0.851 0.543 1.00 0.00 C ATOM 404 C ALA A 26 17.296 1.158 -0.671 1.00 0.00 C ATOM 405 O ALA A 26 18.330 0.532 -0.893 1.00 0.00 O ATOM 406 CB ALA A 26 15.938 -0.570 0.543 1.00 0.00 C ATOM 0 H ALA A 26 14.402 1.259 0.332 1.00 0.00 H new ATOM 0 HA ALA A 26 17.055 1.011 1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.790 -1.249 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.353 -0.753 1.444 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.315 -0.740 -0.335 1.00 0.00 H new ATOM 412 N ALA A 27 16.843 2.125 -1.456 1.00 0.00 N ATOM 413 CA ALA A 27 17.607 2.644 -2.574 1.00 0.00 C ATOM 414 C ALA A 27 17.916 4.125 -2.352 1.00 0.00 C ATOM 415 O ALA A 27 18.857 4.671 -2.925 1.00 0.00 O ATOM 416 CB ALA A 27 16.840 2.446 -3.876 1.00 0.00 C ATOM 0 H ALA A 27 15.934 2.570 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 27 18.548 2.098 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.425 2.840 -4.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.658 1.383 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.888 2.973 -3.821 1.00 0.00 H new ATOM 422 N PHE A 28 17.112 4.771 -1.511 1.00 0.00 N ATOM 423 CA PHE A 28 17.295 6.181 -1.197 1.00 0.00 C ATOM 424 C PHE A 28 18.263 6.357 -0.039 1.00 0.00 C ATOM 425 O PHE A 28 19.110 7.249 -0.048 1.00 0.00 O ATOM 426 CB PHE A 28 15.949 6.819 -0.860 1.00 0.00 C ATOM 427 CG PHE A 28 15.125 7.127 -2.057 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.107 6.283 -2.400 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.370 8.241 -2.841 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.333 6.518 -3.494 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.592 8.495 -3.953 1.00 0.00 C ATOM 432 CZ PHE A 28 13.567 7.628 -4.283 1.00 0.00 C ATOM 0 H PHE A 28 16.323 4.335 -1.033 1.00 0.00 H new ATOM 0 HA PHE A 28 17.717 6.677 -2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.391 6.148 -0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.121 7.738 -0.300 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.913 5.412 -1.791 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.173 8.915 -2.582 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.534 5.836 -3.746 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.783 9.366 -4.562 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.953 7.817 -5.151 1.00 0.00 H new ATOM 442 N ALA A 29 18.127 5.497 0.951 1.00 0.00 N ATOM 443 CA ALA A 29 18.981 5.524 2.120 1.00 0.00 C ATOM 444 C ALA A 29 20.229 4.697 1.863 1.00 0.00 C ATOM 445 O ALA A 29 21.347 5.122 2.153 1.00 0.00 O ATOM 446 CB ALA A 29 18.220 4.983 3.315 1.00 0.00 C ATOM 0 H ALA A 29 17.421 4.761 0.967 1.00 0.00 H new ATOM 0 HA ALA A 29 19.282 6.550 2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.863 5.003 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.339 5.599 3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.911 3.957 3.115 1.00 0.00 H new