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 1.659 -1.600 -1.257 1.00 0.00 N ATOM 272 CA VAL A 17 2.326 -0.330 -1.513 1.00 0.00 C ATOM 273 C VAL A 17 3.467 -0.130 -0.540 1.00 0.00 C ATOM 274 O VAL A 17 4.408 0.607 -0.807 1.00 0.00 O ATOM 275 CB VAL A 17 1.338 0.850 -1.420 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.164 1.345 0.010 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.747 1.982 -2.352 1.00 0.00 C ATOM 0 HA VAL A 17 2.723 -0.360 -2.528 1.00 0.00 H new ATOM 0 HB VAL A 17 0.366 0.479 -1.745 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.459 2.176 0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.782 0.535 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.126 1.678 0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.032 2.801 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.741 2.337 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.761 1.620 -3.380 1.00 0.00 H new ATOM 287 N ALA A 18 3.377 -0.802 0.590 1.00 0.00 N ATOM 288 CA ALA A 18 4.477 -0.821 1.545 1.00 0.00 C ATOM 289 C ALA A 18 5.721 -1.418 0.895 1.00 0.00 C ATOM 290 O ALA A 18 6.846 -1.051 1.218 1.00 0.00 O ATOM 291 CB ALA A 18 4.100 -1.602 2.793 1.00 0.00 C ATOM 0 H ALA A 18 2.559 -1.342 0.873 1.00 0.00 H new ATOM 0 HA ALA A 18 4.693 0.205 1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.938 -1.601 3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.235 -1.137 3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.856 -2.629 2.520 1.00 0.00 H new ATOM 297 N SER A 19 5.504 -2.295 -0.075 1.00 0.00 N ATOM 298 CA SER A 19 6.588 -2.923 -0.800 1.00 0.00 C ATOM 299 C SER A 19 6.942 -2.058 -1.996 1.00 0.00 C ATOM 300 O SER A 19 7.771 -2.415 -2.832 1.00 0.00 O ATOM 301 CB SER A 19 6.161 -4.306 -1.268 1.00 0.00 C ATOM 302 OG SER A 19 5.575 -5.051 -0.211 1.00 0.00 O ATOM 0 H SER A 19 4.575 -2.587 -0.377 1.00 0.00 H new ATOM 0 HA SER A 19 7.457 -3.026 -0.151 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.448 -4.211 -2.087 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.025 -4.843 -1.658 1.00 0.00 H new ATOM 0 HG SER A 19 5.309 -5.934 -0.542 1.00 0.00 H new ATOM 308 N LYS A 20 6.293 -0.909 -2.070 1.00 0.00 N ATOM 309 CA LYS A 20 6.520 0.027 -3.136 1.00 0.00 C ATOM 310 C LYS A 20 7.173 1.276 -2.575 1.00 0.00 C ATOM 311 O LYS A 20 7.397 2.253 -3.288 1.00 0.00 O ATOM 312 CB LYS A 20 5.206 0.386 -3.839 1.00 0.00 C ATOM 313 CG LYS A 20 4.826 -0.538 -4.993 1.00 0.00 C ATOM 314 CD LYS A 20 4.723 -1.997 -4.569 1.00 0.00 C ATOM 315 CE LYS A 20 4.164 -2.860 -5.687 1.00 0.00 C ATOM 316 NZ LYS A 20 4.058 -4.290 -5.290 1.00 0.00 N ATOM 0 H LYS A 20 5.596 -0.607 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 20 7.180 -0.431 -3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.402 0.376 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.279 1.406 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.872 -0.217 -5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.568 -0.446 -5.786 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.708 -2.364 -4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.083 -2.078 -3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.180 -2.490 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.804 -2.774 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.672 -4.843 -6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.001 -4.652 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.427 -4.376 -4.468 1.00 0.00 H new ATOM 330 N VAL A 21 7.474 1.229 -1.280 1.00 0.00 N ATOM 331 CA VAL A 21 8.002 2.384 -0.574 1.00 0.00 C ATOM 332 C VAL A 21 9.165 1.979 0.322 1.00 0.00 C ATOM 333 O VAL A 21 10.134 2.714 0.478 1.00 0.00 O ATOM 334 CB VAL A 21 6.913 3.077 0.285 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.663 3.341 -0.528 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.569 2.263 1.527 1.00 0.00 C ATOM 0 H VAL A 21 7.359 0.398 -0.700 1.00 0.00 H new ATOM 0 HA VAL A 21 8.349 3.090 -1.329 1.00 0.00 H new ATOM 0 HB VAL A 21 7.326 4.031 0.612 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.917 3.828 0.100 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.907 3.989 -1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.265 2.397 -0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.802 2.783 2.102 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.197 1.283 1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.462 2.140 2.140 1.00 0.00 H new ATOM 346 N ALA A 22 9.069 0.799 0.897 1.00 0.00 N ATOM 347 CA ALA A 22 10.106 0.306 1.780 1.00 0.00 C ATOM 348 C ALA A 22 11.374 -0.066 1.007 1.00 0.00 C ATOM 349 O ALA A 22 12.463 0.375 1.372 1.00 0.00 O ATOM 350 CB ALA A 22 9.580 -0.869 2.578 1.00 0.00 C ATOM 0 H ALA A 22 8.283 0.162 0.769 1.00 0.00 H new ATOM 0 HA ALA A 22 10.382 1.103 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.362 -1.238 3.241 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.722 -0.552 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.277 -1.665 1.897 1.00 0.00 H new ATOM 356 N PRO A 23 11.274 -0.848 -0.089 1.00 0.00 N ATOM 357 CA PRO A 23 12.448 -1.258 -0.848 1.00 0.00 C ATOM 358 C PRO A 23 13.040 -0.092 -1.620 1.00 0.00 C ATOM 359 O PRO A 23 14.205 -0.119 -2.019 1.00 0.00 O ATOM 360 CB PRO A 23 11.930 -2.328 -1.817 1.00 0.00 C ATOM 361 CG PRO A 23 10.528 -2.607 -1.400 1.00 0.00 C ATOM 362 CD PRO A 23 10.049 -1.379 -0.692 1.00 0.00 C ATOM 0 HA PRO A 23 13.240 -1.628 -0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.969 -1.974 -2.847 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.540 -3.230 -1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.902 -2.827 -2.264 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.483 -3.477 -0.744 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.597 -0.666 -1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.297 -1.615 0.061 1.00 0.00 H new ATOM 370 N VAL A 24 12.233 0.943 -1.832 1.00 0.00 N ATOM 371 CA VAL A 24 12.716 2.121 -2.534 1.00 0.00 C ATOM 372 C VAL A 24 13.576 2.969 -1.596 1.00 0.00 C ATOM 373 O VAL A 24 14.665 3.388 -1.962 1.00 0.00 O ATOM 374 CB VAL A 24 11.579 2.962 -3.175 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.622 2.053 -3.914 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.834 3.816 -2.166 1.00 0.00 C ATOM 0 H VAL A 24 11.259 0.989 -1.533 1.00 0.00 H new ATOM 0 HA VAL A 24 13.328 1.773 -3.366 1.00 0.00 H new ATOM 0 HB VAL A 24 12.045 3.653 -3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.827 2.649 -4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.159 1.518 -4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.189 1.336 -3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.052 4.380 -2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.385 3.175 -1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.530 4.507 -1.690 1.00 0.00 H new ATOM 386 N VAL A 25 13.111 3.163 -0.362 1.00 0.00 N ATOM 387 CA VAL A 25 13.870 3.905 0.642 1.00 0.00 C ATOM 388 C VAL A 25 15.089 3.122 1.050 1.00 0.00 C ATOM 389 O VAL A 25 16.099 3.671 1.466 1.00 0.00 O ATOM 390 CB VAL A 25 13.000 4.217 1.874 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.807 4.914 2.961 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.834 5.081 1.447 1.00 0.00 C ATOM 0 H VAL A 25 12.210 2.815 -0.034 1.00 0.00 H new ATOM 0 HA VAL A 25 14.185 4.851 0.202 1.00 0.00 H new ATOM 0 HB VAL A 25 12.632 3.280 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.163 5.120 3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.630 4.270 3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.206 5.851 2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.212 5.307 2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.208 6.010 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.240 4.549 0.703 1.00 0.00 H new ATOM 402 N ALA A 26 15.005 1.834 0.867 1.00 0.00 N ATOM 403 CA ALA A 26 16.129 0.966 1.103 1.00 0.00 C ATOM 404 C ALA A 26 17.147 1.094 -0.026 1.00 0.00 C ATOM 405 O ALA A 26 18.176 0.422 -0.037 1.00 0.00 O ATOM 406 CB ALA A 26 15.618 -0.437 1.251 1.00 0.00 C ATOM 0 H ALA A 26 14.161 1.356 0.552 1.00 0.00 H new ATOM 0 HA ALA A 26 16.646 1.249 2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.455 -1.112 1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.926 -0.485 2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.102 -0.734 0.338 1.00 0.00 H new ATOM 412 N ALA A 27 16.827 1.961 -0.978 1.00 0.00 N ATOM 413 CA ALA A 27 17.742 2.321 -2.046 1.00 0.00 C ATOM 414 C ALA A 27 18.088 3.807 -1.952 1.00 0.00 C ATOM 415 O ALA A 27 19.115 4.256 -2.468 1.00 0.00 O ATOM 416 CB ALA A 27 17.127 1.999 -3.404 1.00 0.00 C ATOM 0 H ALA A 27 15.924 2.433 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 27 18.658 1.739 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.825 2.275 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.915 0.932 -3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.201 2.560 -3.526 1.00 0.00 H new ATOM 422 N PHE A 28 17.219 4.561 -1.286 1.00 0.00 N ATOM 423 CA PHE A 28 17.423 5.987 -1.080 1.00 0.00 C ATOM 424 C PHE A 28 18.263 6.231 0.163 1.00 0.00 C ATOM 425 O PHE A 28 19.233 6.990 0.138 1.00 0.00 O ATOM 426 CB PHE A 28 16.073 6.696 -0.963 1.00 0.00 C ATOM 427 CG PHE A 28 15.407 6.924 -2.275 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.419 6.067 -2.678 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.766 7.972 -3.102 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.790 6.226 -3.876 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.134 8.149 -4.319 1.00 0.00 C ATOM 432 CZ PHE A 28 14.140 7.271 -4.707 1.00 0.00 C ATOM 0 H PHE A 28 16.357 4.201 -0.876 1.00 0.00 H new ATOM 0 HA PHE A 28 17.959 6.393 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.414 6.104 -0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.217 7.655 -0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.132 5.249 -2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.544 8.656 -2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.017 5.534 -4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.416 8.969 -4.963 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.640 7.402 -5.655 1.00 0.00 H new ATOM 442 N ALA A 29 17.889 5.573 1.246 1.00 0.00 N ATOM 443 CA ALA A 29 18.615 5.671 2.496 1.00 0.00 C ATOM 444 C ALA A 29 19.901 4.867 2.403 1.00 0.00 C ATOM 445 O ALA A 29 20.978 5.354 2.746 1.00 0.00 O ATOM 446 CB ALA A 29 17.744 5.163 3.630 1.00 0.00 C ATOM 0 H ALA A 29 17.076 4.958 1.282 1.00 0.00 H new ATOM 0 HA ALA A 29 18.871 6.712 2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.291 5.237 4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.837 5.764 3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.478 4.122 3.446 1.00 0.00 H new