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+ 168:sc= -0.0151 (180deg=-0.157) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.744 -1.784 -1.298 1.00 0.00 N ATOM 272 CA VAL A 17 2.485 -0.552 -1.510 1.00 0.00 C ATOM 273 C VAL A 17 3.605 -0.419 -0.501 1.00 0.00 C ATOM 274 O VAL A 17 4.595 0.259 -0.743 1.00 0.00 O ATOM 275 CB VAL A 17 1.560 0.677 -1.442 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.321 1.154 -0.017 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.078 1.793 -2.319 1.00 0.00 C ATOM 0 HA VAL A 17 2.917 -0.597 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 17 0.590 0.364 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.662 2.022 -0.030 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.857 0.355 0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.272 1.427 0.440 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.407 2.649 -2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.073 2.086 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.128 1.450 -3.352 1.00 0.00 H new ATOM 287 N ALA A 18 3.447 -1.081 0.628 1.00 0.00 N ATOM 288 CA ALA A 18 4.511 -1.134 1.626 1.00 0.00 C ATOM 289 C ALA A 18 5.768 -1.764 1.031 1.00 0.00 C ATOM 290 O ALA A 18 6.888 -1.424 1.405 1.00 0.00 O ATOM 291 CB ALA A 18 4.066 -1.904 2.855 1.00 0.00 C ATOM 0 H ALA A 18 2.600 -1.589 0.882 1.00 0.00 H new ATOM 0 HA ALA A 18 4.741 -0.113 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.877 -1.928 3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.198 -1.415 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.803 -2.923 2.571 1.00 0.00 H new ATOM 297 N SER A 19 5.570 -2.644 0.062 1.00 0.00 N ATOM 298 CA SER A 19 6.669 -3.305 -0.607 1.00 0.00 C ATOM 299 C SER A 19 7.055 -2.495 -1.830 1.00 0.00 C ATOM 300 O SER A 19 7.881 -2.905 -2.642 1.00 0.00 O ATOM 301 CB SER A 19 6.249 -4.710 -1.016 1.00 0.00 C ATOM 302 OG SER A 19 5.742 -5.432 0.098 1.00 0.00 O ATOM 0 H SER A 19 4.648 -2.916 -0.278 1.00 0.00 H new ATOM 0 HA SER A 19 7.525 -3.380 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.489 -4.654 -1.795 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.102 -5.240 -1.440 1.00 0.00 H new ATOM 0 HG SER A 19 5.477 -6.331 -0.188 1.00 0.00 H new ATOM 308 N LYS A 20 6.435 -1.333 -1.955 1.00 0.00 N ATOM 309 CA LYS A 20 6.700 -0.436 -3.051 1.00 0.00 C ATOM 310 C LYS A 20 7.323 0.835 -2.514 1.00 0.00 C ATOM 311 O LYS A 20 7.518 1.811 -3.233 1.00 0.00 O ATOM 312 CB LYS A 20 5.413 -0.117 -3.812 1.00 0.00 C ATOM 313 CG LYS A 20 5.094 -1.094 -4.940 1.00 0.00 C ATOM 314 CD LYS A 20 5.053 -2.540 -4.464 1.00 0.00 C ATOM 315 CE LYS A 20 4.767 -3.497 -5.608 1.00 0.00 C ATOM 316 NZ LYS A 20 5.864 -3.510 -6.613 1.00 0.00 N ATOM 0 H LYS A 20 5.735 -0.992 -1.296 1.00 0.00 H new ATOM 0 HA LYS A 20 7.391 -0.915 -3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.581 -0.108 -3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.490 0.888 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.132 -0.833 -5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.843 -0.994 -5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.006 -2.799 -4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.286 -2.650 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.626 -4.503 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.834 -3.212 -6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.731 -4.312 -7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.850 -2.621 -7.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.779 -3.606 -6.127 1.00 0.00 H new ATOM 330 N VAL A 21 7.627 0.804 -1.225 1.00 0.00 N ATOM 331 CA VAL A 21 8.167 1.955 -0.534 1.00 0.00 C ATOM 332 C VAL A 21 9.357 1.539 0.318 1.00 0.00 C ATOM 333 O VAL A 21 10.348 2.251 0.418 1.00 0.00 O ATOM 334 CB VAL A 21 7.102 2.640 0.359 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.852 2.954 -0.437 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.757 1.787 1.574 1.00 0.00 C ATOM 0 H VAL A 21 7.505 -0.019 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 21 8.486 2.673 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 21 7.531 3.576 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.119 3.434 0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.103 3.624 -1.260 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.433 2.030 -0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.007 2.299 2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.363 0.826 1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.654 1.625 2.171 1.00 0.00 H new ATOM 346 N ALA A 22 9.263 0.361 0.911 1.00 0.00 N ATOM 347 CA ALA A 22 10.332 -0.159 1.739 1.00 0.00 C ATOM 348 C ALA A 22 11.596 -0.435 0.916 1.00 0.00 C ATOM 349 O ALA A 22 12.683 -0.022 1.316 1.00 0.00 O ATOM 350 CB ALA A 22 9.861 -1.406 2.461 1.00 0.00 C ATOM 0 H ALA A 22 8.453 -0.254 0.832 1.00 0.00 H new ATOM 0 HA ALA A 22 10.595 0.596 2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.668 -1.793 3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.005 -1.161 3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.571 -2.161 1.731 1.00 0.00 H new ATOM 356 N PRO A 23 11.493 -1.107 -0.255 1.00 0.00 N ATOM 357 CA PRO A 23 12.660 -1.398 -1.071 1.00 0.00 C ATOM 358 C PRO A 23 13.162 -0.158 -1.795 1.00 0.00 C ATOM 359 O PRO A 23 14.306 -0.108 -2.242 1.00 0.00 O ATOM 360 CB PRO A 23 12.179 -2.446 -2.083 1.00 0.00 C ATOM 361 CG PRO A 23 10.776 -2.772 -1.704 1.00 0.00 C ATOM 362 CD PRO A 23 10.274 -1.623 -0.881 1.00 0.00 C ATOM 0 HA PRO A 23 13.493 -1.750 -0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.228 -2.057 -3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.808 -3.336 -2.052 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.158 -2.912 -2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.734 -3.702 -1.137 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.787 -0.868 -1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.545 -1.947 -0.138 1.00 0.00 H new ATOM 370 N VAL A 24 12.302 0.849 -1.909 1.00 0.00 N ATOM 371 CA VAL A 24 12.696 2.081 -2.577 1.00 0.00 C ATOM 372 C VAL A 24 13.475 2.973 -1.617 1.00 0.00 C ATOM 373 O VAL A 24 14.522 3.500 -1.967 1.00 0.00 O ATOM 374 CB VAL A 24 11.499 2.844 -3.206 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.617 1.886 -3.974 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.689 3.621 -2.182 1.00 0.00 C ATOM 0 H VAL A 24 11.346 0.837 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 24 13.342 1.801 -3.409 1.00 0.00 H new ATOM 0 HB VAL A 24 11.914 3.582 -3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.781 2.432 -4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.197 1.414 -4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.237 1.120 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.867 4.133 -2.681 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.289 2.933 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.329 4.355 -1.692 1.00 0.00 H new ATOM 386 N VAL A 25 12.992 3.094 -0.382 1.00 0.00 N ATOM 387 CA VAL A 25 13.690 3.857 0.652 1.00 0.00 C ATOM 388 C VAL A 25 14.978 3.171 1.016 1.00 0.00 C ATOM 389 O VAL A 25 15.923 3.781 1.485 1.00 0.00 O ATOM 390 CB VAL A 25 12.813 4.025 1.902 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.551 4.772 3.003 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.551 4.764 1.518 1.00 0.00 C ATOM 0 H VAL A 25 12.117 2.672 -0.072 1.00 0.00 H new ATOM 0 HA VAL A 25 13.909 4.848 0.254 1.00 0.00 H new ATOM 0 HB VAL A 25 12.562 3.039 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.901 4.873 3.872 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.447 4.217 3.282 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.834 5.762 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.920 4.889 2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.811 5.743 1.116 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.011 4.193 0.763 1.00 0.00 H new ATOM 402 N ALA A 26 15.020 1.901 0.748 1.00 0.00 N ATOM 403 CA ALA A 26 16.225 1.138 0.926 1.00 0.00 C ATOM 404 C ALA A 26 17.254 1.510 -0.133 1.00 0.00 C ATOM 405 O ALA A 26 18.420 1.140 -0.043 1.00 0.00 O ATOM 406 CB ALA A 26 15.865 -0.316 0.877 1.00 0.00 C ATOM 0 H ALA A 26 14.226 1.363 0.401 1.00 0.00 H new ATOM 0 HA ALA A 26 16.681 1.359 1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.764 -0.918 1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.156 -0.542 1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.413 -0.547 -0.088 1.00 0.00 H new ATOM 412 N ALA A 27 16.798 2.265 -1.126 1.00 0.00 N ATOM 413 CA ALA A 27 17.666 2.788 -2.168 1.00 0.00 C ATOM 414 C ALA A 27 17.863 4.291 -1.978 1.00 0.00 C ATOM 415 O ALA A 27 18.803 4.882 -2.510 1.00 0.00 O ATOM 416 CB ALA A 27 17.077 2.495 -3.542 1.00 0.00 C ATOM 0 H ALA A 27 15.818 2.530 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 27 18.637 2.298 -2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.737 2.892 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.975 1.418 -3.672 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.097 2.965 -3.626 1.00 0.00 H new ATOM 422 N PHE A 28 16.957 4.904 -1.225 1.00 0.00 N ATOM 423 CA PHE A 28 17.034 6.325 -0.928 1.00 0.00 C ATOM 424 C PHE A 28 17.816 6.572 0.355 1.00 0.00 C ATOM 425 O PHE A 28 18.698 7.430 0.406 1.00 0.00 O ATOM 426 CB PHE A 28 15.626 6.905 -0.819 1.00 0.00 C ATOM 427 CG PHE A 28 14.966 7.098 -2.138 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.008 6.207 -2.542 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.310 8.142 -2.977 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.391 6.335 -3.750 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.688 8.287 -4.203 1.00 0.00 C ATOM 432 CZ PHE A 28 13.725 7.375 -4.592 1.00 0.00 C ATOM 0 H PHE A 28 16.155 4.432 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 28 17.563 6.823 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.014 6.242 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.674 7.863 -0.301 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.737 5.388 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.069 8.848 -2.673 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.639 5.620 -4.049 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.953 9.108 -4.853 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.237 7.476 -5.550 1.00 0.00 H new ATOM 442 N ALA A 29 17.501 5.802 1.380 1.00 0.00 N ATOM 443 CA ALA A 29 18.175 5.902 2.659 1.00 0.00 C ATOM 444 C ALA A 29 19.556 5.268 2.575 1.00 0.00 C ATOM 445 O ALA A 29 20.546 5.870 2.984 1.00 0.00 O ATOM 446 CB ALA A 29 17.341 5.230 3.735 1.00 0.00 C ATOM 0 H ALA A 29 16.771 5.090 1.348 1.00 0.00 H new ATOM 0 HA ALA A 29 18.296 6.954 2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.853 5.308 4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.369 5.720 3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.201 4.179 3.483 1.00 0.00 H new