USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 26 LYS NZ :NH3+ 164:sc= 0.0316 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= 0.66 (180deg=0.293) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -2.042 -0.023 -2.105 1.00 0.00 N ATOM 301 CA ARG A 20 -2.277 -0.138 -0.619 1.00 0.00 C ATOM 302 C ARG A 20 -3.767 0.111 -0.370 1.00 0.00 C ATOM 303 O ARG A 20 -4.468 -0.714 0.172 1.00 0.00 O ATOM 304 CB ARG A 20 -1.498 0.992 0.063 1.00 0.00 C ATOM 305 CG ARG A 20 -0.009 0.874 -0.253 1.00 0.00 C ATOM 306 CD ARG A 20 0.804 1.767 0.684 1.00 0.00 C ATOM 307 NE ARG A 20 2.262 1.552 0.429 1.00 0.00 N ATOM 308 CZ ARG A 20 3.138 1.817 1.363 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.594 3.037 1.499 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.554 0.859 2.157 1.00 0.00 N ATOM 0 HA ARG A 20 -1.968 -1.113 -0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.873 1.958 -0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.652 0.950 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.311 -0.163 -0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.174 1.160 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.545 2.814 0.523 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.567 1.536 1.722 1.00 0.00 H new ATOM 0 HE ARG A 20 2.574 1.198 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.266 3.776 0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.277 3.248 2.226 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.194 -0.089 2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.237 1.062 2.887 1.00 0.00 H new ATOM 324 N VAL A 21 -4.211 1.270 -0.822 1.00 0.00 N ATOM 325 CA VAL A 21 -5.637 1.744 -0.756 1.00 0.00 C ATOM 326 C VAL A 21 -6.633 0.602 -1.053 1.00 0.00 C ATOM 327 O VAL A 21 -7.650 0.543 -0.425 1.00 0.00 O ATOM 328 CB VAL A 21 -5.786 2.854 -1.834 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.175 2.365 -3.134 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.257 3.207 -2.089 1.00 0.00 C ATOM 0 H VAL A 21 -3.592 1.950 -1.264 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.860 2.111 0.246 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.277 3.746 -1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.275 3.138 -3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.119 2.143 -2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.691 1.463 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.318 3.986 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.789 2.321 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.711 3.565 -1.165 1.00 0.00 H new ATOM 340 N GLU A 22 -6.345 -0.283 -2.006 1.00 0.00 N ATOM 341 CA GLU A 22 -7.300 -1.412 -2.340 1.00 0.00 C ATOM 342 C GLU A 22 -7.584 -2.280 -1.095 1.00 0.00 C ATOM 343 O GLU A 22 -8.689 -2.751 -0.920 1.00 0.00 O ATOM 344 CB GLU A 22 -6.739 -2.261 -3.485 1.00 0.00 C ATOM 345 CG GLU A 22 -7.532 -1.929 -4.759 1.00 0.00 C ATOM 346 CD GLU A 22 -8.769 -2.838 -4.874 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.606 -2.803 -3.983 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.867 -3.547 -5.861 1.00 0.00 O ATOM 0 H GLU A 22 -5.491 -0.269 -2.563 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.246 -0.979 -2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.679 -2.051 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.824 -3.322 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.841 -0.884 -4.740 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.896 -2.058 -5.635 1.00 0.00 H new ATOM 355 N TRP A 23 -6.613 -2.418 -0.209 1.00 0.00 N ATOM 356 CA TRP A 23 -6.803 -3.161 1.093 1.00 0.00 C ATOM 357 C TRP A 23 -7.981 -2.503 1.833 1.00 0.00 C ATOM 358 O TRP A 23 -8.926 -3.145 2.256 1.00 0.00 O ATOM 359 CB TRP A 23 -5.509 -2.947 1.918 1.00 0.00 C ATOM 360 CG TRP A 23 -5.537 -3.636 3.252 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.728 -4.634 3.528 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.315 -3.395 4.472 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.958 -5.094 4.809 1.00 0.00 N ATOM 364 CE2 TRP A 23 -5.931 -4.356 5.438 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.307 -2.478 4.832 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.509 -4.400 6.706 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -7.890 -2.511 6.106 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.495 -3.472 7.042 1.00 0.00 C ATOM 0 H TRP A 23 -5.675 -2.038 -0.337 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.999 -4.222 0.941 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.656 -3.312 1.346 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.356 -1.879 2.071 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.990 -5.036 2.850 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.468 -5.881 5.234 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.629 -1.734 4.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.196 -5.146 7.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.650 -1.789 6.367 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.951 -3.496 8.021 1.00 0.00 H new ATOM 379 N LEU A 24 -7.874 -1.203 1.959 1.00 0.00 N ATOM 380 CA LEU A 24 -8.895 -0.343 2.643 1.00 0.00 C ATOM 381 C LEU A 24 -10.156 -0.265 1.770 1.00 0.00 C ATOM 382 O LEU A 24 -11.257 -0.406 2.263 1.00 0.00 O ATOM 383 CB LEU A 24 -8.301 1.076 2.835 1.00 0.00 C ATOM 384 CG LEU A 24 -7.099 1.123 3.824 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.477 0.498 5.168 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.863 0.398 3.244 1.00 0.00 C ATOM 0 H LEU A 24 -7.079 -0.676 1.597 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.156 -0.766 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.979 1.459 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.084 1.742 3.197 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.845 2.172 3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.622 0.542 5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.312 1.048 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.767 -0.542 5.017 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.042 0.449 3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.111 -0.646 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.563 0.878 2.313 1.00 0.00 H new ATOM 398 N ARG A 25 -9.979 -0.054 0.474 1.00 0.00 N ATOM 399 CA ARG A 25 -11.135 0.019 -0.497 1.00 0.00 C ATOM 400 C ARG A 25 -11.997 -1.258 -0.378 1.00 0.00 C ATOM 401 O ARG A 25 -13.206 -1.168 -0.302 1.00 0.00 O ATOM 402 CB ARG A 25 -10.587 0.144 -1.936 1.00 0.00 C ATOM 403 CG ARG A 25 -11.726 0.423 -2.932 1.00 0.00 C ATOM 404 CD ARG A 25 -12.341 -0.899 -3.415 1.00 0.00 C ATOM 405 NE ARG A 25 -12.594 -0.833 -4.886 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.894 -1.572 -5.707 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.204 -2.836 -5.868 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.883 -1.048 -6.357 1.00 0.00 N ATOM 0 H ARG A 25 -9.064 0.073 0.042 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.750 0.888 -0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.853 0.948 -1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.071 -0.775 -2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.492 1.037 -2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.345 0.988 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.669 -1.727 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.274 -1.092 -2.885 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.315 -0.210 -5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.988 -3.238 -5.354 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.661 -3.417 -6.507 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.644 -0.066 -6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.336 -1.623 -6.998 1.00 0.00 H new ATOM 422 N LYS A 26 -11.376 -2.434 -0.340 1.00 0.00 N ATOM 423 CA LYS A 26 -12.148 -3.724 -0.197 1.00 0.00 C ATOM 424 C LYS A 26 -12.911 -3.712 1.142 1.00 0.00 C ATOM 425 O LYS A 26 -14.065 -4.103 1.201 1.00 0.00 O ATOM 426 CB LYS A 26 -11.187 -4.921 -0.229 1.00 0.00 C ATOM 427 CG LYS A 26 -10.720 -5.175 -1.667 1.00 0.00 C ATOM 428 CD LYS A 26 -9.493 -6.098 -1.660 1.00 0.00 C ATOM 429 CE LYS A 26 -8.441 -5.584 -2.653 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.806 -5.992 -4.045 1.00 0.00 N ATOM 0 H LYS A 26 -10.364 -2.549 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.853 -3.814 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.328 -4.726 0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.684 -5.808 0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.525 -5.629 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.473 -4.230 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.067 -6.142 -0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.790 -7.113 -1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.371 -4.498 -2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.460 -5.982 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.259 -5.428 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.591 -7.001 -4.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.822 -5.832 -4.199 1.00 0.00 H new ATOM 444 N LYS A 27 -12.278 -3.218 2.200 1.00 0.00 N ATOM 445 CA LYS A 27 -12.951 -3.109 3.543 1.00 0.00 C ATOM 446 C LYS A 27 -14.129 -2.112 3.429 1.00 0.00 C ATOM 447 O LYS A 27 -15.174 -2.319 4.016 1.00 0.00 O ATOM 448 CB LYS A 27 -11.923 -2.613 4.588 1.00 0.00 C ATOM 449 CG LYS A 27 -11.281 -3.797 5.339 1.00 0.00 C ATOM 450 CD LYS A 27 -10.788 -4.878 4.355 1.00 0.00 C ATOM 451 CE LYS A 27 -9.509 -5.540 4.884 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.559 -5.770 3.752 1.00 0.00 N ATOM 0 H LYS A 27 -11.314 -2.884 2.183 1.00 0.00 H new ATOM 0 HA LYS A 27 -13.332 -4.080 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.148 -2.029 4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.414 -1.950 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.445 -3.440 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.006 -4.231 6.027 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.563 -5.631 4.214 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.597 -4.431 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.044 -4.906 5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.750 -6.487 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.200 -6.745 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.052 -5.620 2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.763 -5.105 3.826 1.00 0.00 H new