USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 81:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.397 -0.828 1.667 1.00 0.00 N ATOM 235 CA LYS A 16 -4.010 -0.485 1.220 1.00 0.00 C ATOM 236 C LYS A 16 -3.239 0.257 2.330 1.00 0.00 C ATOM 237 O LYS A 16 -2.024 0.227 2.395 1.00 0.00 O ATOM 238 CB LYS A 16 -4.101 0.404 -0.039 1.00 0.00 C ATOM 239 CG LYS A 16 -4.870 -0.314 -1.173 1.00 0.00 C ATOM 240 CD LYS A 16 -4.010 -1.452 -1.758 1.00 0.00 C ATOM 241 CE LYS A 16 -4.753 -2.110 -2.937 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.671 -3.176 -2.445 1.00 0.00 N ATOM 0 HA LYS A 16 -3.471 -1.405 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.602 1.340 0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.098 0.660 -0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.807 -0.717 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.126 0.399 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.050 -1.060 -2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.799 -2.194 -0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.321 -1.356 -3.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.033 -2.536 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.164 -3.609 -3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.122 -3.903 -1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.369 -2.761 -1.796 1.00 0.00 H new ATOM 256 N LEU A 17 -3.998 0.906 3.178 1.00 0.00 N ATOM 257 CA LEU A 17 -3.426 1.681 4.321 1.00 0.00 C ATOM 258 C LEU A 17 -2.459 0.832 5.172 1.00 0.00 C ATOM 259 O LEU A 17 -1.577 1.379 5.804 1.00 0.00 O ATOM 260 CB LEU A 17 -4.617 2.198 5.166 1.00 0.00 C ATOM 261 CG LEU A 17 -4.202 3.418 6.045 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.447 4.301 6.293 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.631 2.935 7.407 1.00 0.00 C ATOM 0 H LEU A 17 -5.016 0.931 3.123 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.832 2.514 3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.436 2.484 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.987 1.396 5.805 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.432 3.989 5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.169 5.158 6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.841 4.651 5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.210 3.718 6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.346 3.798 8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.390 2.359 7.936 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.756 2.309 7.233 1.00 0.00 H new ATOM 275 N VAL A 18 -2.626 -0.472 5.178 1.00 0.00 N ATOM 276 CA VAL A 18 -1.717 -1.330 5.979 1.00 0.00 C ATOM 277 C VAL A 18 -0.309 -1.232 5.378 1.00 0.00 C ATOM 278 O VAL A 18 0.639 -0.908 6.059 1.00 0.00 O ATOM 279 CB VAL A 18 -2.249 -2.796 5.944 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.653 -2.805 6.544 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.325 -3.370 4.509 1.00 0.00 C ATOM 0 H VAL A 18 -3.352 -0.969 4.662 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.678 -1.005 7.019 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.555 -3.418 6.510 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.048 -3.821 6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.612 -2.445 7.572 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.303 -2.156 5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.702 -4.392 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.996 -2.757 3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.331 -3.365 4.062 1.00 0.00 H new ATOM 291 N PHE A 19 -0.217 -1.497 4.101 1.00 0.00 N ATOM 292 CA PHE A 19 1.084 -1.445 3.378 1.00 0.00 C ATOM 293 C PHE A 19 1.705 -0.047 3.479 1.00 0.00 C ATOM 294 O PHE A 19 2.896 0.104 3.677 1.00 0.00 O ATOM 295 CB PHE A 19 0.832 -1.817 1.902 1.00 0.00 C ATOM 296 CG PHE A 19 0.051 -3.142 1.830 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.544 -4.291 2.427 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.162 -3.201 1.167 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.163 -5.473 2.358 1.00 0.00 C ATOM 300 CE2 PHE A 19 -1.869 -4.383 1.097 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.370 -5.521 1.694 1.00 0.00 C ATOM 0 H PHE A 19 -1.012 -1.754 3.516 1.00 0.00 H new ATOM 0 HA PHE A 19 1.784 -2.150 3.827 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.270 -1.025 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.780 -1.913 1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.488 -4.261 2.950 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.559 -2.312 0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.230 -6.364 2.826 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.814 -4.417 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.923 -6.447 1.642 1.00 0.00 H new ATOM 311 N PHE A 20 0.849 0.931 3.337 1.00 0.00 N ATOM 312 CA PHE A 20 1.259 2.368 3.407 1.00 0.00 C ATOM 313 C PHE A 20 2.182 2.689 4.600 1.00 0.00 C ATOM 314 O PHE A 20 2.855 3.702 4.579 1.00 0.00 O ATOM 315 CB PHE A 20 -0.025 3.229 3.485 1.00 0.00 C ATOM 316 CG PHE A 20 -0.687 3.439 2.104 1.00 0.00 C ATOM 317 CD1 PHE A 20 -0.588 2.510 1.078 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.410 4.598 1.879 1.00 0.00 C ATOM 319 CE1 PHE A 20 -1.199 2.738 -0.137 1.00 0.00 C ATOM 320 CE2 PHE A 20 -2.021 4.825 0.664 1.00 0.00 C ATOM 321 CZ PHE A 20 -1.916 3.894 -0.346 1.00 0.00 C ATOM 0 H PHE A 20 -0.147 0.790 3.170 1.00 0.00 H new ATOM 0 HA PHE A 20 1.840 2.594 2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.738 2.751 4.156 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.219 4.199 3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.027 1.600 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.497 5.334 2.665 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.115 2.007 -0.927 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.582 5.734 0.504 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.394 4.071 -1.298 1.00 0.00 H new ATOM 331 N ALA A 21 2.190 1.832 5.596 1.00 0.00 N ATOM 332 CA ALA A 21 3.047 2.038 6.797 1.00 0.00 C ATOM 333 C ALA A 21 3.902 0.800 7.082 1.00 0.00 C ATOM 334 O ALA A 21 5.061 0.908 7.434 1.00 0.00 O ATOM 335 CB ALA A 21 2.144 2.348 7.997 1.00 0.00 C ATOM 0 H ALA A 21 1.625 0.983 5.622 1.00 0.00 H new ATOM 0 HA ALA A 21 3.725 2.872 6.615 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.758 2.501 8.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.567 3.250 7.795 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.464 1.513 8.166 1.00 0.00 H new ATOM 341 N GLU A 22 3.310 -0.350 6.925 1.00 0.00 N ATOM 342 CA GLU A 22 4.034 -1.620 7.166 1.00 0.00 C ATOM 343 C GLU A 22 4.993 -1.915 6.018 1.00 0.00 C ATOM 344 O GLU A 22 6.150 -2.197 6.246 1.00 0.00 O ATOM 345 CB GLU A 22 3.014 -2.733 7.301 1.00 0.00 C ATOM 346 CG GLU A 22 2.065 -2.427 8.467 1.00 0.00 C ATOM 347 CD GLU A 22 0.672 -3.058 8.258 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.619 -4.189 7.803 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.277 -2.359 8.573 1.00 0.00 O ATOM 0 H GLU A 22 2.338 -0.461 6.635 1.00 0.00 H new ATOM 0 HA GLU A 22 4.623 -1.542 8.080 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.447 -2.834 6.375 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.519 -3.684 7.471 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.498 -2.802 9.395 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.962 -1.347 8.577 1.00 0.00 H new ATOM 356 N ASP A 23 4.496 -1.835 4.811 1.00 0.00 N ATOM 357 CA ASP A 23 5.364 -2.107 3.631 1.00 0.00 C ATOM 358 C ASP A 23 6.444 -1.049 3.464 1.00 0.00 C ATOM 359 O ASP A 23 7.561 -1.393 3.125 1.00 0.00 O ATOM 360 CB ASP A 23 4.506 -2.163 2.368 1.00 0.00 C ATOM 361 CG ASP A 23 4.762 -3.476 1.614 1.00 0.00 C ATOM 362 OD1 ASP A 23 5.833 -3.568 1.036 1.00 0.00 O ATOM 363 OD2 ASP A 23 3.874 -4.310 1.662 1.00 0.00 O ATOM 0 H ASP A 23 3.529 -1.594 4.593 1.00 0.00 H new ATOM 0 HA ASP A 23 5.858 -3.065 3.795 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.451 -2.086 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.737 -1.314 1.724 1.00 0.00 H new ATOM 368 N VAL A 24 6.102 0.199 3.695 1.00 0.00 N ATOM 369 CA VAL A 24 7.137 1.263 3.547 1.00 0.00 C ATOM 370 C VAL A 24 8.226 0.933 4.567 1.00 0.00 C ATOM 371 O VAL A 24 9.401 1.105 4.318 1.00 0.00 O ATOM 372 CB VAL A 24 6.512 2.644 3.834 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.379 2.878 2.827 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.939 2.755 5.240 1.00 0.00 C ATOM 0 H VAL A 24 5.174 0.517 3.973 1.00 0.00 H new ATOM 0 HA VAL A 24 7.546 1.299 2.537 1.00 0.00 H new ATOM 0 HB VAL A 24 7.302 3.389 3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.923 3.850 3.012 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.781 2.853 1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.627 2.097 2.938 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.514 3.748 5.382 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.161 2.004 5.376 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.732 2.592 5.970 1.00 0.00 H new ATOM 384 N GLY A 25 7.757 0.460 5.693 1.00 0.00 N ATOM 385 CA GLY A 25 8.661 0.067 6.805 1.00 0.00 C ATOM 386 C GLY A 25 9.545 -1.092 6.309 1.00 0.00 C ATOM 387 O GLY A 25 10.743 -1.093 6.515 1.00 0.00 O ATOM 0 H GLY A 25 6.764 0.329 5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.277 0.912 7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.083 -0.240 7.676 1.00 0.00 H new ATOM 391 N SER A 26 8.907 -2.041 5.665 1.00 0.00 N ATOM 392 CA SER A 26 9.599 -3.237 5.109 1.00 0.00 C ATOM 393 C SER A 26 10.227 -2.928 3.736 1.00 0.00 C ATOM 394 O SER A 26 10.323 -3.789 2.882 1.00 0.00 O ATOM 395 CB SER A 26 8.567 -4.382 4.985 1.00 0.00 C ATOM 396 OG SER A 26 7.970 -4.500 6.270 1.00 0.00 O ATOM 0 H SER A 26 7.901 -2.030 5.499 1.00 0.00 H new ATOM 0 HA SER A 26 10.409 -3.531 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.819 -4.155 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.049 -5.314 4.690 1.00 0.00 H new ATOM 0 HG SER A 26 7.280 -3.812 6.374 1.00 0.00 H new