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 1.658 -1.738 -1.150 1.00 0.00 N ATOM 272 CA VAL A 17 2.419 -0.518 -1.400 1.00 0.00 C ATOM 273 C VAL A 17 3.521 -0.357 -0.373 1.00 0.00 C ATOM 274 O VAL A 17 4.486 0.366 -0.586 1.00 0.00 O ATOM 275 CB VAL A 17 1.498 0.717 -1.382 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.253 1.239 0.028 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.027 1.812 -2.296 1.00 0.00 C ATOM 0 HA VAL A 17 2.869 -0.601 -2.389 1.00 0.00 H new ATOM 0 HB VAL A 17 0.531 0.395 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.598 2.109 -0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.782 0.460 0.628 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.203 1.522 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.356 2.670 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.020 2.115 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.085 1.437 -3.318 1.00 0.00 H new ATOM 287 N ALA A 18 3.363 -1.043 0.738 1.00 0.00 N ATOM 288 CA ALA A 18 4.411 -1.103 1.754 1.00 0.00 C ATOM 289 C ALA A 18 5.692 -1.690 1.165 1.00 0.00 C ATOM 290 O ALA A 18 6.797 -1.398 1.623 1.00 0.00 O ATOM 291 CB ALA A 18 3.959 -1.921 2.952 1.00 0.00 C ATOM 0 H ALA A 18 2.521 -1.570 0.968 1.00 0.00 H new ATOM 0 HA ALA A 18 4.614 -0.087 2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.757 -1.951 3.694 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.072 -1.464 3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.724 -2.936 2.632 1.00 0.00 H new ATOM 297 N SER A 19 5.536 -2.489 0.120 1.00 0.00 N ATOM 298 CA SER A 19 6.663 -3.092 -0.561 1.00 0.00 C ATOM 299 C SER A 19 7.044 -2.231 -1.749 1.00 0.00 C ATOM 300 O SER A 19 7.879 -2.600 -2.571 1.00 0.00 O ATOM 301 CB SER A 19 6.290 -4.490 -1.031 1.00 0.00 C ATOM 302 OG SER A 19 5.806 -5.272 0.046 1.00 0.00 O ATOM 0 H SER A 19 4.628 -2.734 -0.275 1.00 0.00 H new ATOM 0 HA SER A 19 7.510 -3.164 0.122 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.530 -4.426 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.160 -4.973 -1.475 1.00 0.00 H new ATOM 0 HG SER A 19 5.571 -6.166 -0.279 1.00 0.00 H new ATOM 308 N LYS A 20 6.406 -1.075 -1.832 1.00 0.00 N ATOM 309 CA LYS A 20 6.664 -0.129 -2.887 1.00 0.00 C ATOM 310 C LYS A 20 7.318 1.103 -2.295 1.00 0.00 C ATOM 311 O LYS A 20 7.525 2.106 -2.972 1.00 0.00 O ATOM 312 CB LYS A 20 5.366 0.254 -3.603 1.00 0.00 C ATOM 313 CG LYS A 20 4.929 -0.719 -4.697 1.00 0.00 C ATOM 314 CD LYS A 20 4.820 -2.147 -4.187 1.00 0.00 C ATOM 315 CE LYS A 20 4.206 -3.072 -5.222 1.00 0.00 C ATOM 316 NZ LYS A 20 4.075 -4.460 -4.709 1.00 0.00 N ATOM 0 H LYS A 20 5.695 -0.773 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 20 7.330 -0.584 -3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.568 0.330 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.488 1.243 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.965 -0.404 -5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.643 -0.683 -5.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.810 -2.512 -3.916 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.215 -2.164 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.224 -2.696 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.823 -3.073 -6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.652 -5.063 -5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.015 -4.828 -4.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.466 -4.462 -3.866 1.00 0.00 H new ATOM 330 N VAL A 21 7.643 1.001 -1.012 1.00 0.00 N ATOM 331 CA VAL A 21 8.184 2.117 -0.259 1.00 0.00 C ATOM 332 C VAL A 21 9.394 1.670 0.551 1.00 0.00 C ATOM 333 O VAL A 21 10.367 2.401 0.699 1.00 0.00 O ATOM 334 CB VAL A 21 7.123 2.731 0.691 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.846 3.058 -0.059 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.824 1.807 1.865 1.00 0.00 C ATOM 0 H VAL A 21 7.538 0.144 -0.469 1.00 0.00 H new ATOM 0 HA VAL A 21 8.485 2.881 -0.976 1.00 0.00 H new ATOM 0 HB VAL A 21 7.540 3.657 1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.119 3.487 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.063 3.775 -0.851 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.438 2.147 -0.496 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.077 2.269 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.444 0.856 1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.738 1.634 2.434 1.00 0.00 H new ATOM 346 N ALA A 22 9.334 0.451 1.057 1.00 0.00 N ATOM 347 CA ALA A 22 10.430 -0.106 1.826 1.00 0.00 C ATOM 348 C ALA A 22 11.668 -0.330 0.956 1.00 0.00 C ATOM 349 O ALA A 22 12.762 0.080 1.341 1.00 0.00 O ATOM 350 CB ALA A 22 9.981 -1.394 2.490 1.00 0.00 C ATOM 0 H ALA A 22 8.535 -0.173 0.948 1.00 0.00 H new ATOM 0 HA ALA A 22 10.713 0.608 2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.805 -1.812 3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.141 -1.188 3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.674 -2.109 1.727 1.00 0.00 H new ATOM 356 N PRO A 23 11.535 -0.953 -0.238 1.00 0.00 N ATOM 357 CA PRO A 23 12.676 -1.193 -1.111 1.00 0.00 C ATOM 358 C PRO A 23 13.173 0.095 -1.744 1.00 0.00 C ATOM 359 O PRO A 23 14.331 0.196 -2.146 1.00 0.00 O ATOM 360 CB PRO A 23 12.143 -2.139 -2.194 1.00 0.00 C ATOM 361 CG PRO A 23 10.798 -2.565 -1.725 1.00 0.00 C ATOM 362 CD PRO A 23 10.300 -1.467 -0.838 1.00 0.00 C ATOM 0 HA PRO A 23 13.520 -1.609 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.081 -1.635 -3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.803 -2.997 -2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.124 -2.722 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.855 -3.509 -1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.773 -0.698 -1.403 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.607 -1.839 -0.083 1.00 0.00 H new ATOM 370 N VAL A 24 12.295 1.090 -1.825 1.00 0.00 N ATOM 371 CA VAL A 24 12.675 2.362 -2.422 1.00 0.00 C ATOM 372 C VAL A 24 13.501 3.187 -1.440 1.00 0.00 C ATOM 373 O VAL A 24 14.515 3.760 -1.809 1.00 0.00 O ATOM 374 CB VAL A 24 11.471 3.177 -2.956 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.582 2.291 -3.800 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.676 3.844 -1.849 1.00 0.00 C ATOM 0 H VAL A 24 11.333 1.041 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 24 13.286 2.125 -3.293 1.00 0.00 H new ATOM 0 HB VAL A 24 11.871 3.981 -3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.738 2.871 -4.172 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.153 1.900 -4.642 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.214 1.462 -3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.845 4.401 -2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.289 3.084 -1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.322 4.527 -1.298 1.00 0.00 H new ATOM 386 N VAL A 25 13.094 3.204 -0.173 1.00 0.00 N ATOM 387 CA VAL A 25 13.871 3.869 0.874 1.00 0.00 C ATOM 388 C VAL A 25 15.151 3.119 1.099 1.00 0.00 C ATOM 389 O VAL A 25 16.151 3.667 1.532 1.00 0.00 O ATOM 390 CB VAL A 25 13.072 3.963 2.185 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.903 4.605 3.288 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.812 4.765 1.944 1.00 0.00 C ATOM 0 H VAL A 25 12.233 2.766 0.155 1.00 0.00 H new ATOM 0 HA VAL A 25 14.095 4.885 0.548 1.00 0.00 H new ATOM 0 HB VAL A 25 12.809 2.956 2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.313 4.659 4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.796 4.006 3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.195 5.610 2.985 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.242 4.834 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.077 5.766 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.207 4.273 1.182 1.00 0.00 H new ATOM 402 N ALA A 26 15.120 1.869 0.741 1.00 0.00 N ATOM 403 CA ALA A 26 16.298 1.047 0.762 1.00 0.00 C ATOM 404 C ALA A 26 17.234 1.424 -0.380 1.00 0.00 C ATOM 405 O ALA A 26 18.345 0.913 -0.485 1.00 0.00 O ATOM 406 CB ALA A 26 15.862 -0.382 0.683 1.00 0.00 C ATOM 0 H ALA A 26 14.277 1.388 0.426 1.00 0.00 H new ATOM 0 HA ALA A 26 16.859 1.200 1.684 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.738 -1.031 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.224 -0.615 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.306 -0.542 -0.241 1.00 0.00 H new ATOM 412 N ALA A 27 16.760 2.324 -1.231 1.00 0.00 N ATOM 413 CA ALA A 27 17.570 2.888 -2.295 1.00 0.00 C ATOM 414 C ALA A 27 17.851 4.360 -2.007 1.00 0.00 C ATOM 415 O ALA A 27 18.808 4.935 -2.519 1.00 0.00 O ATOM 416 CB ALA A 27 16.866 2.738 -3.636 1.00 0.00 C ATOM 0 H ALA A 27 15.805 2.681 -1.201 1.00 0.00 H new ATOM 0 HA ALA A 27 18.516 2.348 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.487 3.166 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.697 1.681 -3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.909 3.259 -3.605 1.00 0.00 H new ATOM 422 N PHE A 28 17.000 4.963 -1.178 1.00 0.00 N ATOM 423 CA PHE A 28 17.164 6.352 -0.780 1.00 0.00 C ATOM 424 C PHE A 28 18.092 6.443 0.418 1.00 0.00 C ATOM 425 O PHE A 28 18.803 7.431 0.605 1.00 0.00 O ATOM 426 CB PHE A 28 15.802 6.972 -0.459 1.00 0.00 C ATOM 427 CG PHE A 28 15.022 7.350 -1.669 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.044 6.505 -2.122 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.263 8.529 -2.354 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.310 6.805 -3.232 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.524 8.847 -3.479 1.00 0.00 C ATOM 432 CZ PHE A 28 13.543 7.980 -3.920 1.00 0.00 C ATOM 0 H PHE A 28 16.186 4.504 -0.769 1.00 0.00 H new ATOM 0 HA PHE A 28 17.609 6.909 -1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.220 6.265 0.132 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.951 7.858 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.850 5.585 -1.591 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.032 9.204 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.546 6.123 -3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.713 9.768 -4.010 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.961 8.220 -4.798 1.00 0.00 H new ATOM 442 N ALA A 29 18.075 5.399 1.225 1.00 0.00 N ATOM 443 CA ALA A 29 18.957 5.293 2.363 1.00 0.00 C ATOM 444 C ALA A 29 20.274 4.658 1.944 1.00 0.00 C ATOM 445 O ALA A 29 21.348 5.192 2.214 1.00 0.00 O ATOM 446 CB ALA A 29 18.297 4.485 3.463 1.00 0.00 C ATOM 0 H ALA A 29 17.448 4.603 1.107 1.00 0.00 H new ATOM 0 HA ALA A 29 19.162 6.292 2.748 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.972 4.412 4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.374 4.976 3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 29 18.070 3.485 3.094 1.00 0.00 H new