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+ 174:sc= 0 (180deg=-0.0186) USER MOD Single : A 26 SER OG : rot -47:sc= 0.225 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -4.471 -1.238 1.310 1.00 0.00 N ATOM 235 CA LYS A 16 -3.784 0.048 1.058 1.00 0.00 C ATOM 236 C LYS A 16 -3.189 0.634 2.340 1.00 0.00 C ATOM 237 O LYS A 16 -1.987 0.626 2.509 1.00 0.00 O ATOM 238 CB LYS A 16 -4.806 1.031 0.436 1.00 0.00 C ATOM 239 CG LYS A 16 -5.078 0.669 -1.048 1.00 0.00 C ATOM 240 CD LYS A 16 -6.025 -0.556 -1.146 1.00 0.00 C ATOM 241 CE LYS A 16 -6.604 -0.654 -2.569 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.519 -0.944 -3.549 1.00 0.00 N ATOM 0 HA LYS A 16 -2.953 -0.120 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.738 1.000 1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.426 2.050 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.523 1.522 -1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.137 0.450 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.481 -1.468 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.833 -0.462 -0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.359 -1.439 -2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.101 0.280 -2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.934 -1.108 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.867 -0.135 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.997 -1.792 -3.248 1.00 0.00 H new ATOM 256 N LEU A 17 -4.039 1.111 3.215 1.00 0.00 N ATOM 257 CA LEU A 17 -3.537 1.715 4.493 1.00 0.00 C ATOM 258 C LEU A 17 -2.560 0.829 5.279 1.00 0.00 C ATOM 259 O LEU A 17 -1.585 1.339 5.799 1.00 0.00 O ATOM 260 CB LEU A 17 -4.756 2.087 5.396 1.00 0.00 C ATOM 261 CG LEU A 17 -5.582 0.855 5.876 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.143 0.437 7.303 1.00 0.00 C ATOM 263 CD2 LEU A 17 -7.073 1.256 5.936 1.00 0.00 C ATOM 0 H LEU A 17 -5.053 1.110 3.103 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.966 2.599 4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.397 2.634 6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.412 2.761 4.845 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.421 0.027 5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.728 -0.424 7.626 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.085 0.175 7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.307 1.266 7.992 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.666 0.404 6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.200 2.083 6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.407 1.564 4.945 1.00 0.00 H new ATOM 275 N VAL A 18 -2.820 -0.454 5.355 1.00 0.00 N ATOM 276 CA VAL A 18 -1.896 -1.349 6.104 1.00 0.00 C ATOM 277 C VAL A 18 -0.470 -1.293 5.526 1.00 0.00 C ATOM 278 O VAL A 18 0.459 -0.907 6.205 1.00 0.00 O ATOM 279 CB VAL A 18 -2.471 -2.799 6.051 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.813 -2.809 6.774 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.730 -3.284 4.618 1.00 0.00 C ATOM 0 H VAL A 18 -3.627 -0.913 4.933 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.824 -1.018 7.140 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.734 -3.456 6.512 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.233 -3.815 6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.670 -2.501 7.810 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.497 -2.118 6.281 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.129 -4.298 4.644 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.449 -2.623 4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.796 -3.276 4.057 1.00 0.00 H new ATOM 291 N PHE A 19 -0.321 -1.662 4.280 1.00 0.00 N ATOM 292 CA PHE A 19 1.021 -1.649 3.629 1.00 0.00 C ATOM 293 C PHE A 19 1.627 -0.238 3.595 1.00 0.00 C ATOM 294 O PHE A 19 2.820 -0.074 3.763 1.00 0.00 O ATOM 295 CB PHE A 19 0.828 -2.238 2.217 1.00 0.00 C ATOM 296 CG PHE A 19 0.261 -3.683 2.296 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.452 -4.513 3.399 1.00 0.00 C ATOM 298 CD2 PHE A 19 -0.465 -4.175 1.227 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.071 -5.789 3.419 1.00 0.00 C ATOM 300 CE2 PHE A 19 -0.986 -5.452 1.249 1.00 0.00 C ATOM 301 CZ PHE A 19 -0.790 -6.258 2.345 1.00 0.00 C ATOM 0 H PHE A 19 -1.083 -1.976 3.679 1.00 0.00 H new ATOM 0 HA PHE A 19 1.734 -2.247 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.149 -1.607 1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.781 -2.244 1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.016 -4.153 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.627 -3.550 0.361 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.085 -6.421 4.281 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.549 -5.819 0.404 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.200 -7.257 2.362 1.00 0.00 H new ATOM 311 N PHE A 20 0.790 0.746 3.382 1.00 0.00 N ATOM 312 CA PHE A 20 1.252 2.169 3.331 1.00 0.00 C ATOM 313 C PHE A 20 2.183 2.538 4.506 1.00 0.00 C ATOM 314 O PHE A 20 2.909 3.508 4.416 1.00 0.00 O ATOM 315 CB PHE A 20 0.003 3.082 3.339 1.00 0.00 C ATOM 316 CG PHE A 20 -0.259 3.653 1.934 1.00 0.00 C ATOM 317 CD1 PHE A 20 -0.463 2.816 0.849 1.00 0.00 C ATOM 318 CD2 PHE A 20 -0.298 5.022 1.738 1.00 0.00 C ATOM 319 CE1 PHE A 20 -0.701 3.339 -0.405 1.00 0.00 C ATOM 320 CE2 PHE A 20 -0.536 5.545 0.484 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.738 4.704 -0.588 1.00 0.00 C ATOM 0 H PHE A 20 -0.212 0.622 3.239 1.00 0.00 H new ATOM 0 HA PHE A 20 1.835 2.307 2.421 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.866 2.516 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.146 3.897 4.048 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.435 1.745 0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.141 5.687 2.574 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.859 2.678 -1.244 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.564 6.615 0.343 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.925 5.114 -1.570 1.00 0.00 H new ATOM 331 N ALA A 21 2.128 1.760 5.562 1.00 0.00 N ATOM 332 CA ALA A 21 2.975 1.995 6.762 1.00 0.00 C ATOM 333 C ALA A 21 3.859 0.769 7.004 1.00 0.00 C ATOM 334 O ALA A 21 5.035 0.894 7.287 1.00 0.00 O ATOM 335 CB ALA A 21 2.065 2.247 7.972 1.00 0.00 C ATOM 0 H ALA A 21 1.512 0.951 5.637 1.00 0.00 H new ATOM 0 HA ALA A 21 3.615 2.864 6.609 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.677 2.420 8.857 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.443 3.122 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.428 1.378 8.136 1.00 0.00 H new ATOM 341 N GLU A 22 3.270 -0.389 6.887 1.00 0.00 N ATOM 342 CA GLU A 22 4.031 -1.646 7.094 1.00 0.00 C ATOM 343 C GLU A 22 5.035 -1.857 5.965 1.00 0.00 C ATOM 344 O GLU A 22 6.216 -1.975 6.206 1.00 0.00 O ATOM 345 CB GLU A 22 3.053 -2.800 7.145 1.00 0.00 C ATOM 346 CG GLU A 22 2.054 -2.595 8.292 1.00 0.00 C ATOM 347 CD GLU A 22 0.672 -3.224 7.991 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.618 -4.192 7.248 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.276 -2.682 8.537 1.00 0.00 O ATOM 0 H GLU A 22 2.285 -0.516 6.655 1.00 0.00 H new ATOM 0 HA GLU A 22 4.586 -1.587 8.031 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.520 -2.877 6.197 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.592 -3.737 7.285 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.458 -3.033 9.205 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.932 -1.528 8.477 1.00 0.00 H new ATOM 356 N ASP A 23 4.544 -1.898 4.755 1.00 0.00 N ATOM 357 CA ASP A 23 5.445 -2.102 3.588 1.00 0.00 C ATOM 358 C ASP A 23 6.477 -0.995 3.414 1.00 0.00 C ATOM 359 O ASP A 23 7.590 -1.295 3.025 1.00 0.00 O ATOM 360 CB ASP A 23 4.591 -2.217 2.326 1.00 0.00 C ATOM 361 CG ASP A 23 4.535 -3.681 1.863 1.00 0.00 C ATOM 362 OD1 ASP A 23 5.457 -4.064 1.160 1.00 0.00 O ATOM 363 OD2 ASP A 23 3.573 -4.331 2.243 1.00 0.00 O ATOM 0 H ASP A 23 3.555 -1.799 4.526 1.00 0.00 H new ATOM 0 HA ASP A 23 6.010 -3.017 3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.584 -1.850 2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.008 -1.593 1.536 1.00 0.00 H new ATOM 368 N VAL A 24 6.115 0.239 3.691 1.00 0.00 N ATOM 369 CA VAL A 24 7.129 1.322 3.527 1.00 0.00 C ATOM 370 C VAL A 24 8.235 1.024 4.536 1.00 0.00 C ATOM 371 O VAL A 24 9.405 1.201 4.262 1.00 0.00 O ATOM 372 CB VAL A 24 6.488 2.695 3.806 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.410 2.933 2.749 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.842 2.780 5.182 1.00 0.00 C ATOM 0 H VAL A 24 5.193 0.532 4.013 1.00 0.00 H new ATOM 0 HA VAL A 24 7.524 1.354 2.512 1.00 0.00 H new ATOM 0 HB VAL A 24 7.277 3.446 3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.938 3.900 2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.864 2.923 1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.658 2.146 2.812 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.408 3.770 5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.059 2.026 5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.596 2.604 5.949 1.00 0.00 H new ATOM 384 N GLY A 25 7.792 0.574 5.685 1.00 0.00 N ATOM 385 CA GLY A 25 8.735 0.221 6.780 1.00 0.00 C ATOM 386 C GLY A 25 9.645 -0.906 6.260 1.00 0.00 C ATOM 387 O GLY A 25 10.855 -0.819 6.346 1.00 0.00 O ATOM 0 H GLY A 25 6.806 0.437 5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.327 1.089 7.071 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.190 -0.104 7.666 1.00 0.00 H new ATOM 391 N SER A 26 9.012 -1.926 5.731 1.00 0.00 N ATOM 392 CA SER A 26 9.730 -3.103 5.175 1.00 0.00 C ATOM 393 C SER A 26 10.021 -2.866 3.681 1.00 0.00 C ATOM 394 O SER A 26 9.854 -3.747 2.856 1.00 0.00 O ATOM 395 CB SER A 26 8.833 -4.341 5.385 1.00 0.00 C ATOM 396 OG SER A 26 9.688 -5.441 5.107 1.00 0.00 O ATOM 0 H SER A 26 7.996 -1.987 5.663 1.00 0.00 H new ATOM 0 HA SER A 26 10.685 -3.259 5.677 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.446 -4.385 6.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.972 -4.327 4.717 1.00 0.00 H new ATOM 0 HG SER A 26 10.171 -5.277 4.270 1.00 0.00 H new