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+ 156:sc= -0.0366 (180deg=-0.39) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00424 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.199 -0.941 1.353 1.00 0.00 N ATOM 235 CA LYS A 16 -3.795 -0.459 1.209 1.00 0.00 C ATOM 236 C LYS A 16 -3.257 0.237 2.459 1.00 0.00 C ATOM 237 O LYS A 16 -2.061 0.253 2.674 1.00 0.00 O ATOM 238 CB LYS A 16 -3.725 0.507 0.013 1.00 0.00 C ATOM 239 CG LYS A 16 -4.255 -0.163 -1.283 1.00 0.00 C ATOM 240 CD LYS A 16 -3.434 -1.435 -1.621 1.00 0.00 C ATOM 241 CE LYS A 16 -3.593 -1.774 -3.114 1.00 0.00 C ATOM 242 NZ LYS A 16 -2.867 -0.773 -3.946 1.00 0.00 N ATOM 0 HA LYS A 16 -3.167 -1.336 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.311 1.400 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.695 0.830 -0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.306 -0.425 -1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.199 0.543 -2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.382 -1.274 -1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.773 -2.272 -1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.205 -2.773 -3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.649 -1.784 -3.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.627 -1.195 -4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.472 0.060 -4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.994 -0.484 -3.459 1.00 0.00 H new ATOM 256 N LEU A 17 -4.148 0.791 3.244 1.00 0.00 N ATOM 257 CA LEU A 17 -3.745 1.501 4.504 1.00 0.00 C ATOM 258 C LEU A 17 -2.698 0.716 5.313 1.00 0.00 C ATOM 259 O LEU A 17 -1.864 1.308 5.970 1.00 0.00 O ATOM 260 CB LEU A 17 -5.016 1.729 5.349 1.00 0.00 C ATOM 261 CG LEU A 17 -4.722 2.716 6.525 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.882 3.726 6.657 1.00 0.00 C ATOM 263 CD2 LEU A 17 -4.587 1.930 7.851 1.00 0.00 C ATOM 0 H LEU A 17 -5.152 0.783 3.065 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.278 2.449 4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.811 2.130 4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.372 0.778 5.745 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.792 3.245 6.318 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.675 4.413 7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.982 4.289 5.729 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.810 3.190 6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.382 2.624 8.666 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.515 1.396 8.054 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.768 1.215 7.769 1.00 0.00 H new ATOM 275 N VAL A 18 -2.762 -0.591 5.248 1.00 0.00 N ATOM 276 CA VAL A 18 -1.790 -1.425 5.994 1.00 0.00 C ATOM 277 C VAL A 18 -0.376 -1.228 5.408 1.00 0.00 C ATOM 278 O VAL A 18 0.524 -0.794 6.097 1.00 0.00 O ATOM 279 CB VAL A 18 -2.267 -2.907 5.896 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.675 -3.001 6.505 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.345 -3.401 4.433 1.00 0.00 C ATOM 0 H VAL A 18 -3.451 -1.112 4.706 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.740 -1.137 7.044 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.546 -3.528 6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.029 -4.030 6.447 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.642 -2.687 7.548 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.355 -2.352 5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.682 -4.438 4.416 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.049 -2.782 3.877 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.359 -3.332 3.973 1.00 0.00 H new ATOM 291 N PHE A 19 -0.232 -1.538 4.143 1.00 0.00 N ATOM 292 CA PHE A 19 1.069 -1.410 3.420 1.00 0.00 C ATOM 293 C PHE A 19 1.602 0.023 3.491 1.00 0.00 C ATOM 294 O PHE A 19 2.791 0.244 3.620 1.00 0.00 O ATOM 295 CB PHE A 19 0.850 -1.826 1.950 1.00 0.00 C ATOM 296 CG PHE A 19 0.181 -3.210 1.897 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.781 -4.311 2.484 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.036 -3.370 1.261 1.00 0.00 C ATOM 299 CE1 PHE A 19 0.173 -5.548 2.434 1.00 0.00 C ATOM 300 CE2 PHE A 19 -1.645 -4.606 1.211 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.041 -5.697 1.797 1.00 0.00 C ATOM 0 H PHE A 19 -0.994 -1.888 3.562 1.00 0.00 H new ATOM 0 HA PHE A 19 1.809 -2.057 3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.226 -1.090 1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.804 -1.852 1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.732 -4.200 2.984 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.514 -2.519 0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.648 -6.401 2.895 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.596 -4.719 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.517 -6.666 1.758 1.00 0.00 H new ATOM 311 N PHE A 20 0.677 0.944 3.399 1.00 0.00 N ATOM 312 CA PHE A 20 0.978 2.407 3.450 1.00 0.00 C ATOM 313 C PHE A 20 2.069 2.756 4.475 1.00 0.00 C ATOM 314 O PHE A 20 2.812 3.700 4.281 1.00 0.00 O ATOM 315 CB PHE A 20 -0.332 3.137 3.787 1.00 0.00 C ATOM 316 CG PHE A 20 -0.161 4.642 3.566 1.00 0.00 C ATOM 317 CD1 PHE A 20 -0.316 5.184 2.305 1.00 0.00 C ATOM 318 CD2 PHE A 20 0.152 5.470 4.627 1.00 0.00 C ATOM 319 CE1 PHE A 20 -0.159 6.541 2.108 1.00 0.00 C ATOM 320 CE2 PHE A 20 0.311 6.825 4.432 1.00 0.00 C ATOM 321 CZ PHE A 20 0.155 7.362 3.171 1.00 0.00 C ATOM 0 H PHE A 20 -0.314 0.732 3.286 1.00 0.00 H new ATOM 0 HA PHE A 20 1.369 2.722 2.482 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.141 2.758 3.162 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.611 2.942 4.822 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.561 4.544 1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.273 5.053 5.616 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.282 6.960 1.120 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.558 7.466 5.266 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.279 8.424 3.016 1.00 0.00 H new ATOM 331 N ALA A 21 2.115 1.979 5.528 1.00 0.00 N ATOM 332 CA ALA A 21 3.115 2.178 6.610 1.00 0.00 C ATOM 333 C ALA A 21 3.949 0.905 6.791 1.00 0.00 C ATOM 334 O ALA A 21 5.163 0.950 6.819 1.00 0.00 O ATOM 335 CB ALA A 21 2.372 2.519 7.908 1.00 0.00 C ATOM 0 H ALA A 21 1.481 1.195 5.682 1.00 0.00 H new ATOM 0 HA ALA A 21 3.789 2.994 6.350 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.093 2.668 8.712 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.793 3.431 7.767 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.702 1.700 8.169 1.00 0.00 H new ATOM 341 N GLU A 22 3.284 -0.214 6.896 1.00 0.00 N ATOM 342 CA GLU A 22 4.003 -1.505 7.081 1.00 0.00 C ATOM 343 C GLU A 22 4.969 -1.795 5.939 1.00 0.00 C ATOM 344 O GLU A 22 6.107 -2.150 6.170 1.00 0.00 O ATOM 345 CB GLU A 22 2.979 -2.620 7.179 1.00 0.00 C ATOM 346 CG GLU A 22 2.093 -2.410 8.412 1.00 0.00 C ATOM 347 CD GLU A 22 0.695 -3.033 8.215 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.634 -4.154 7.732 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.248 -2.344 8.565 1.00 0.00 O ATOM 0 H GLU A 22 2.267 -0.288 6.861 1.00 0.00 H new ATOM 0 HA GLU A 22 4.594 -1.439 7.994 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.365 -2.641 6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.484 -3.584 7.243 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.571 -2.854 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.992 -1.343 8.612 1.00 0.00 H new ATOM 356 N ASP A 23 4.502 -1.635 4.729 1.00 0.00 N ATOM 357 CA ASP A 23 5.395 -1.902 3.572 1.00 0.00 C ATOM 358 C ASP A 23 6.590 -0.968 3.554 1.00 0.00 C ATOM 359 O ASP A 23 7.666 -1.420 3.221 1.00 0.00 O ATOM 360 CB ASP A 23 4.608 -1.747 2.275 1.00 0.00 C ATOM 361 CG ASP A 23 5.012 -2.856 1.292 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.106 -2.738 0.760 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.205 -3.757 1.131 1.00 0.00 O ATOM 0 H ASP A 23 3.555 -1.335 4.497 1.00 0.00 H new ATOM 0 HA ASP A 23 5.769 -2.921 3.667 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.538 -1.799 2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.802 -0.769 1.835 1.00 0.00 H new ATOM 368 N VAL A 24 6.407 0.285 3.901 1.00 0.00 N ATOM 369 CA VAL A 24 7.584 1.211 3.890 1.00 0.00 C ATOM 370 C VAL A 24 8.647 0.567 4.787 1.00 0.00 C ATOM 371 O VAL A 24 9.801 0.466 4.419 1.00 0.00 O ATOM 372 CB VAL A 24 7.164 2.637 4.423 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.698 2.963 4.075 1.00 0.00 C ATOM 374 CG2 VAL A 24 7.456 2.928 5.921 1.00 0.00 C ATOM 0 H VAL A 24 5.518 0.698 4.184 1.00 0.00 H new ATOM 0 HA VAL A 24 7.972 1.358 2.882 1.00 0.00 H new ATOM 0 HB VAL A 24 7.830 3.312 3.886 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.444 3.952 4.457 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.569 2.949 2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.042 2.220 4.528 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.124 3.936 6.167 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.923 2.208 6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.527 2.844 6.106 1.00 0.00 H new ATOM 384 N GLY A 25 8.183 0.155 5.940 1.00 0.00 N ATOM 385 CA GLY A 25 9.064 -0.507 6.941 1.00 0.00 C ATOM 386 C GLY A 25 9.742 -1.738 6.311 1.00 0.00 C ATOM 387 O GLY A 25 10.944 -1.888 6.413 1.00 0.00 O ATOM 0 H GLY A 25 7.211 0.253 6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.820 0.195 7.293 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.479 -0.808 7.810 1.00 0.00 H new ATOM 391 N SER A 26 8.949 -2.576 5.681 1.00 0.00 N ATOM 392 CA SER A 26 9.482 -3.812 5.022 1.00 0.00 C ATOM 393 C SER A 26 10.623 -3.458 4.053 1.00 0.00 C ATOM 394 O SER A 26 11.694 -4.031 4.102 1.00 0.00 O ATOM 395 CB SER A 26 8.345 -4.507 4.247 1.00 0.00 C ATOM 396 OG SER A 26 7.284 -4.608 5.187 1.00 0.00 O ATOM 0 H SER A 26 7.940 -2.452 5.595 1.00 0.00 H new ATOM 0 HA SER A 26 9.871 -4.481 5.789 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.048 -3.927 3.373 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.652 -5.489 3.888 1.00 0.00 H new ATOM 0 HG SER A 26 6.514 -5.043 4.765 1.00 0.00 H new