USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 16 LYS NZ :NH3+ -129:sc= -0.401 (180deg=-1.59!) USER MOD Single : A 26 SER OG : rot -52:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.562 -0.596 1.795 1.00 0.00 N ATOM 235 CA LYS A 16 -4.240 -0.115 1.318 1.00 0.00 C ATOM 236 C LYS A 16 -3.437 0.496 2.477 1.00 0.00 C ATOM 237 O LYS A 16 -2.251 0.266 2.591 1.00 0.00 O ATOM 238 CB LYS A 16 -4.459 0.950 0.236 1.00 0.00 C ATOM 239 CG LYS A 16 -5.303 0.387 -0.945 1.00 0.00 C ATOM 240 CD LYS A 16 -6.522 1.305 -1.224 1.00 0.00 C ATOM 241 CE LYS A 16 -6.056 2.689 -1.739 1.00 0.00 C ATOM 242 NZ LYS A 16 -6.065 3.683 -0.627 1.00 0.00 N ATOM 0 HA LYS A 16 -3.680 -0.958 0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.965 1.813 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.495 1.298 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.684 0.312 -1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.645 -0.621 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.175 0.838 -1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.107 1.428 -0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.053 2.610 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.711 3.026 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.589 4.531 -0.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.525 3.266 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.087 3.946 -0.388 1.00 0.00 H new ATOM 256 N LEU A 17 -4.121 1.256 3.301 1.00 0.00 N ATOM 257 CA LEU A 17 -3.492 1.936 4.484 1.00 0.00 C ATOM 258 C LEU A 17 -2.484 1.067 5.252 1.00 0.00 C ATOM 259 O LEU A 17 -1.379 1.498 5.521 1.00 0.00 O ATOM 260 CB LEU A 17 -4.620 2.386 5.444 1.00 0.00 C ATOM 261 CG LEU A 17 -4.127 3.555 6.344 1.00 0.00 C ATOM 262 CD1 LEU A 17 -4.248 4.896 5.585 1.00 0.00 C ATOM 263 CD2 LEU A 17 -5.000 3.618 7.613 1.00 0.00 C ATOM 0 H LEU A 17 -5.119 1.439 3.200 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.922 2.781 4.098 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.491 2.702 4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.935 1.547 6.065 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.084 3.385 6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.900 5.708 6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.639 4.859 4.681 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.290 5.068 5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.660 4.436 8.249 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.040 3.786 7.331 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.919 2.677 8.158 1.00 0.00 H new ATOM 275 N VAL A 18 -2.902 -0.128 5.576 1.00 0.00 N ATOM 276 CA VAL A 18 -2.032 -1.083 6.322 1.00 0.00 C ATOM 277 C VAL A 18 -0.665 -1.234 5.633 1.00 0.00 C ATOM 278 O VAL A 18 0.360 -0.925 6.206 1.00 0.00 O ATOM 279 CB VAL A 18 -2.790 -2.440 6.401 1.00 0.00 C ATOM 280 CG1 VAL A 18 -4.081 -2.236 7.205 1.00 0.00 C ATOM 281 CG2 VAL A 18 -3.178 -2.945 4.998 1.00 0.00 C ATOM 0 H VAL A 18 -3.829 -0.489 5.350 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.829 -0.713 7.327 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.135 -3.172 6.874 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.623 -3.180 7.269 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.834 -1.891 8.209 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.705 -1.492 6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.706 -3.895 5.086 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.825 -2.214 4.514 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.278 -3.085 4.400 1.00 0.00 H new ATOM 291 N PHE A 19 -0.681 -1.694 4.409 1.00 0.00 N ATOM 292 CA PHE A 19 0.582 -1.886 3.644 1.00 0.00 C ATOM 293 C PHE A 19 1.316 -0.579 3.491 1.00 0.00 C ATOM 294 O PHE A 19 2.507 -0.543 3.690 1.00 0.00 O ATOM 295 CB PHE A 19 0.274 -2.434 2.261 1.00 0.00 C ATOM 296 CG PHE A 19 -0.649 -3.632 2.434 1.00 0.00 C ATOM 297 CD1 PHE A 19 -0.228 -4.734 3.150 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.905 -3.609 1.874 1.00 0.00 C ATOM 299 CE1 PHE A 19 -1.068 -5.818 3.304 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.748 -4.690 2.025 1.00 0.00 C ATOM 301 CZ PHE A 19 -2.329 -5.794 2.740 1.00 0.00 C ATOM 0 H PHE A 19 -1.529 -1.948 3.902 1.00 0.00 H new ATOM 0 HA PHE A 19 1.206 -2.589 4.195 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.201 -1.671 1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.192 -2.729 1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.758 -4.748 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.231 -2.744 1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.741 -6.682 3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.734 -4.673 1.585 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.988 -6.641 2.859 1.00 0.00 H new ATOM 311 N PHE A 20 0.583 0.446 3.150 1.00 0.00 N ATOM 312 CA PHE A 20 1.161 1.806 2.960 1.00 0.00 C ATOM 313 C PHE A 20 2.056 2.269 4.127 1.00 0.00 C ATOM 314 O PHE A 20 2.698 3.293 4.017 1.00 0.00 O ATOM 315 CB PHE A 20 -0.023 2.771 2.756 1.00 0.00 C ATOM 316 CG PHE A 20 0.465 4.093 2.157 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.795 4.173 0.818 1.00 0.00 C ATOM 318 CD2 PHE A 20 0.580 5.218 2.952 1.00 0.00 C ATOM 319 CE1 PHE A 20 1.235 5.364 0.279 1.00 0.00 C ATOM 320 CE2 PHE A 20 1.020 6.409 2.415 1.00 0.00 C ATOM 321 CZ PHE A 20 1.347 6.483 1.077 1.00 0.00 C ATOM 0 H PHE A 20 -0.423 0.394 2.991 1.00 0.00 H new ATOM 0 HA PHE A 20 1.824 1.790 2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.762 2.316 2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.518 2.957 3.709 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.708 3.299 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.324 5.164 4.000 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.492 5.420 -0.768 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.109 7.284 3.042 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.690 7.416 0.655 1.00 0.00 H new ATOM 331 N ALA A 21 2.058 1.512 5.198 1.00 0.00 N ATOM 332 CA ALA A 21 2.872 1.806 6.404 1.00 0.00 C ATOM 333 C ALA A 21 3.847 0.631 6.586 1.00 0.00 C ATOM 334 O ALA A 21 5.045 0.802 6.681 1.00 0.00 O ATOM 335 CB ALA A 21 1.941 1.935 7.616 1.00 0.00 C ATOM 0 H ALA A 21 1.498 0.663 5.280 1.00 0.00 H new ATOM 0 HA ALA A 21 3.426 2.739 6.302 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.531 2.151 8.507 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.232 2.745 7.445 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.398 1.001 7.759 1.00 0.00 H new ATOM 341 N GLU A 22 3.305 -0.555 6.623 1.00 0.00 N ATOM 342 CA GLU A 22 4.139 -1.784 6.797 1.00 0.00 C ATOM 343 C GLU A 22 5.263 -1.923 5.757 1.00 0.00 C ATOM 344 O GLU A 22 6.352 -2.349 6.076 1.00 0.00 O ATOM 345 CB GLU A 22 3.218 -2.984 6.717 1.00 0.00 C ATOM 346 CG GLU A 22 2.191 -2.925 7.863 1.00 0.00 C ATOM 347 CD GLU A 22 0.784 -3.444 7.473 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.634 -4.065 6.430 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.093 -3.174 8.277 1.00 0.00 O ATOM 0 H GLU A 22 2.304 -0.730 6.539 1.00 0.00 H new ATOM 0 HA GLU A 22 4.636 -1.715 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.705 -2.997 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.798 -3.905 6.782 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.564 -3.512 8.702 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.105 -1.895 8.208 1.00 0.00 H new ATOM 356 N ASP A 23 4.963 -1.551 4.544 1.00 0.00 N ATOM 357 CA ASP A 23 5.927 -1.620 3.412 1.00 0.00 C ATOM 358 C ASP A 23 7.050 -0.606 3.575 1.00 0.00 C ATOM 359 O ASP A 23 8.189 -0.884 3.251 1.00 0.00 O ATOM 360 CB ASP A 23 5.117 -1.372 2.095 1.00 0.00 C ATOM 361 CG ASP A 23 5.106 0.124 1.704 1.00 0.00 C ATOM 362 OD1 ASP A 23 4.245 0.825 2.209 1.00 0.00 O ATOM 363 OD2 ASP A 23 5.969 0.483 0.919 1.00 0.00 O ATOM 0 H ASP A 23 4.047 -1.186 4.282 1.00 0.00 H new ATOM 0 HA ASP A 23 6.407 -2.598 3.382 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.552 -1.957 1.285 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.093 -1.721 2.226 1.00 0.00 H new ATOM 368 N VAL A 24 6.676 0.542 4.072 1.00 0.00 N ATOM 369 CA VAL A 24 7.664 1.632 4.290 1.00 0.00 C ATOM 370 C VAL A 24 8.660 1.073 5.301 1.00 0.00 C ATOM 371 O VAL A 24 9.859 1.167 5.127 1.00 0.00 O ATOM 372 CB VAL A 24 6.898 2.909 4.807 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.431 2.927 4.290 1.00 0.00 C ATOM 374 CG2 VAL A 24 6.965 3.177 6.337 1.00 0.00 C ATOM 0 H VAL A 24 5.718 0.771 4.338 1.00 0.00 H new ATOM 0 HA VAL A 24 8.195 1.941 3.389 1.00 0.00 H new ATOM 0 HB VAL A 24 7.450 3.744 4.375 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.925 3.818 4.661 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.429 2.936 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.909 2.039 4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.402 4.080 6.573 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.535 2.331 6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.004 3.308 6.638 1.00 0.00 H new ATOM 384 N GLY A 25 8.097 0.502 6.334 1.00 0.00 N ATOM 385 CA GLY A 25 8.914 -0.112 7.413 1.00 0.00 C ATOM 386 C GLY A 25 9.781 -1.222 6.793 1.00 0.00 C ATOM 387 O GLY A 25 10.966 -1.298 7.054 1.00 0.00 O ATOM 0 H GLY A 25 7.089 0.436 6.474 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.544 0.641 7.887 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.269 -0.523 8.190 1.00 0.00 H new ATOM 391 N SER A 26 9.156 -2.047 5.981 1.00 0.00 N ATOM 392 CA SER A 26 9.860 -3.168 5.305 1.00 0.00 C ATOM 393 C SER A 26 10.361 -2.700 3.926 1.00 0.00 C ATOM 394 O SER A 26 10.292 -3.428 2.955 1.00 0.00 O ATOM 395 CB SER A 26 8.862 -4.339 5.181 1.00 0.00 C ATOM 396 OG SER A 26 9.663 -5.450 4.803 1.00 0.00 O ATOM 0 H SER A 26 8.163 -1.981 5.759 1.00 0.00 H new ATOM 0 HA SER A 26 10.730 -3.496 5.875 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.347 -4.523 6.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.095 -4.130 4.435 1.00 0.00 H new ATOM 0 HG SER A 26 10.202 -5.213 4.019 1.00 0.00 H new