USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 249 N GLN A 16 1.272 -2.276 -2.702 1.00 0.00 N ATOM 250 CA GLN A 16 0.665 -3.086 -1.642 1.00 0.00 C ATOM 251 C GLN A 16 0.707 -2.372 -0.282 1.00 0.00 C ATOM 252 O GLN A 16 -0.228 -2.488 0.509 1.00 0.00 O ATOM 253 CB GLN A 16 1.276 -4.498 -1.635 1.00 0.00 C ATOM 254 CG GLN A 16 2.622 -4.656 -0.922 1.00 0.00 C ATOM 255 CD GLN A 16 3.093 -6.107 -0.836 1.00 0.00 C ATOM 256 OE1 GLN A 16 2.834 -6.944 -1.694 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.817 -6.466 0.203 1.00 0.00 N ATOM 0 HA GLN A 16 -0.397 -3.212 -1.853 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.561 -5.177 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.397 -4.823 -2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.375 -4.067 -1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.542 -4.247 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.043 -5.784 0.927 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.152 -7.426 0.284 1.00 0.00 H new ATOM 266 N MET A 17 1.747 -1.566 -0.037 1.00 0.00 N ATOM 267 CA MET A 17 1.865 -0.702 1.142 1.00 0.00 C ATOM 268 C MET A 17 0.806 0.403 1.170 1.00 0.00 C ATOM 269 O MET A 17 0.165 0.629 2.197 1.00 0.00 O ATOM 270 CB MET A 17 3.269 -0.082 1.166 1.00 0.00 C ATOM 271 CG MET A 17 4.303 -1.120 1.587 1.00 0.00 C ATOM 272 SD MET A 17 6.006 -0.512 1.703 1.00 0.00 S ATOM 273 CE MET A 17 6.771 -1.990 2.428 1.00 0.00 C ATOM 0 H MET A 17 2.546 -1.495 -0.667 1.00 0.00 H new ATOM 0 HA MET A 17 1.702 -1.318 2.026 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.518 0.308 0.179 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.289 0.761 1.857 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.013 -1.526 2.556 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.277 -1.945 0.875 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.836 -1.812 2.578 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.301 -2.210 3.387 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.636 -2.837 1.755 1.00 0.00 H new ATOM 283 N ALA A 18 0.584 1.050 0.026 1.00 0.00 N ATOM 284 CA ALA A 18 -0.455 2.068 -0.153 1.00 0.00 C ATOM 285 C ALA A 18 -1.855 1.527 0.181 1.00 0.00 C ATOM 286 O ALA A 18 -2.629 2.188 0.874 1.00 0.00 O ATOM 287 CB ALA A 18 -0.385 2.615 -1.584 1.00 0.00 C ATOM 0 H ALA A 18 1.130 0.879 -0.818 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.271 2.882 0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.156 3.373 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.595 3.059 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.544 1.802 -2.292 1.00 0.00 H new ATOM 293 N VAL A 19 -2.149 0.291 -0.227 1.00 0.00 N ATOM 294 CA VAL A 19 -3.388 -0.421 0.130 1.00 0.00 C ATOM 295 C VAL A 19 -3.540 -0.571 1.648 1.00 0.00 C ATOM 296 O VAL A 19 -4.599 -0.232 2.173 1.00 0.00 O ATOM 297 CB VAL A 19 -3.472 -1.770 -0.611 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.596 -2.682 -0.116 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.696 -1.525 -2.109 1.00 0.00 C ATOM 0 H VAL A 19 -1.527 -0.255 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.234 0.182 -0.199 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.525 -2.273 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.589 -3.611 -0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.446 -2.904 0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.555 -2.182 -0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.755 -2.481 -2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.627 -0.976 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.866 -0.944 -2.511 1.00 0.00 H new ATOM 309 N LYS A 20 -2.498 -0.984 2.388 1.00 0.00 N ATOM 310 CA LYS A 20 -2.581 -1.161 3.863 1.00 0.00 C ATOM 311 C LYS A 20 -2.955 0.142 4.558 1.00 0.00 C ATOM 312 O LYS A 20 -3.738 0.165 5.509 1.00 0.00 O ATOM 313 CB LYS A 20 -1.267 -1.666 4.484 1.00 0.00 C ATOM 314 CG LYS A 20 -0.578 -2.846 3.801 1.00 0.00 C ATOM 315 CD LYS A 20 -1.498 -3.904 3.210 1.00 0.00 C ATOM 316 CE LYS A 20 -2.139 -4.674 4.354 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.016 -5.771 3.869 1.00 0.00 N ATOM 0 H LYS A 20 -1.583 -1.204 1.996 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.355 -1.913 4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.564 -0.833 4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.468 -1.945 5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.057 -2.459 3.004 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.078 -3.327 4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.264 -3.438 2.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.935 -4.580 2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.359 -5.090 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.723 -3.989 4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.431 -6.269 4.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.776 -5.374 3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.455 -6.440 3.304 1.00 0.00 H new ATOM 331 N LYS A 21 -2.393 1.226 4.032 1.00 0.00 N ATOM 332 CA LYS A 21 -2.607 2.608 4.494 1.00 0.00 C ATOM 333 C LYS A 21 -4.020 3.114 4.186 1.00 0.00 C ATOM 334 O LYS A 21 -4.587 3.855 4.988 1.00 0.00 O ATOM 335 CB LYS A 21 -1.533 3.523 3.886 1.00 0.00 C ATOM 336 CG LYS A 21 -0.135 3.187 4.435 1.00 0.00 C ATOM 337 CD LYS A 21 0.987 3.750 3.558 1.00 0.00 C ATOM 338 CE LYS A 21 0.955 5.281 3.477 1.00 0.00 C ATOM 339 NZ LYS A 21 2.087 5.809 2.673 1.00 0.00 N ATOM 0 H LYS A 21 -1.750 1.172 3.242 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.514 2.623 5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.535 3.418 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.772 4.564 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.038 3.586 5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.027 2.105 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.950 3.430 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.903 3.334 2.554 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.012 5.603 3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.995 5.700 4.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.034 6.847 2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.986 5.522 3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.034 5.428 1.707 1.00 0.00 H new ATOM 353 N TYR A 22 -4.626 2.672 3.083 1.00 0.00 N ATOM 354 CA TYR A 22 -6.033 2.937 2.768 1.00 0.00 C ATOM 355 C TYR A 22 -6.988 2.160 3.689 1.00 0.00 C ATOM 356 O TYR A 22 -7.941 2.753 4.193 1.00 0.00 O ATOM 357 CB TYR A 22 -6.324 2.629 1.294 1.00 0.00 C ATOM 358 CG TYR A 22 -5.507 3.378 0.246 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.004 4.676 0.487 1.00 0.00 C ATOM 360 CD2 TYR A 22 -5.259 2.760 -0.996 1.00 0.00 C ATOM 361 CE1 TYR A 22 -4.231 5.334 -0.491 1.00 0.00 C ATOM 362 CE2 TYR A 22 -4.487 3.412 -1.977 1.00 0.00 C ATOM 363 CZ TYR A 22 -3.965 4.698 -1.723 1.00 0.00 C ATOM 364 OH TYR A 22 -3.217 5.324 -2.671 1.00 0.00 O ATOM 0 H TYR A 22 -4.150 2.114 2.375 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.211 3.998 2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.175 1.561 1.137 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.378 2.834 1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.213 5.167 1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.664 1.779 -1.197 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.843 6.323 -0.298 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.295 2.928 -2.923 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.131 4.744 -3.456 1.00 0.00 H new ATOM 374 N LEU A 23 -6.730 0.875 3.986 1.00 0.00 N ATOM 375 CA LEU A 23 -7.465 0.141 5.026 1.00 0.00 C ATOM 376 C LEU A 23 -7.350 0.824 6.397 1.00 0.00 C ATOM 377 O LEU A 23 -8.353 1.024 7.082 1.00 0.00 O ATOM 378 CB LEU A 23 -7.008 -1.334 5.097 1.00 0.00 C ATOM 379 CG LEU A 23 -7.574 -2.308 4.042 1.00 0.00 C ATOM 380 CD1 LEU A 23 -9.047 -2.064 3.726 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.826 -2.246 2.718 1.00 0.00 C ATOM 0 H LEU A 23 -6.013 0.322 3.516 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.518 0.153 4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.921 -1.353 5.023 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.267 -1.719 6.083 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.448 -3.287 4.505 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.382 -2.782 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.638 -2.183 4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.174 -1.052 3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.269 -2.953 2.016 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.893 -1.238 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.779 -2.503 2.879 1.00 0.00 H new ATOM 393 N ALA A 24 -6.146 1.253 6.769 1.00 0.00 N ATOM 394 CA ALA A 24 -5.901 1.993 8.009 1.00 0.00 C ATOM 395 C ALA A 24 -6.654 3.333 8.079 1.00 0.00 C ATOM 396 O ALA A 24 -7.088 3.739 9.158 1.00 0.00 O ATOM 397 CB ALA A 24 -4.392 2.195 8.178 1.00 0.00 C ATOM 0 H ALA A 24 -5.304 1.096 6.215 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.293 1.399 8.834 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.199 2.745 9.099 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.898 1.225 8.225 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.003 2.759 7.330 1.00 0.00 H new ATOM 403 N ALA A 25 -6.864 4.002 6.943 1.00 0.00 N ATOM 404 CA ALA A 25 -7.654 5.231 6.869 1.00 0.00 C ATOM 405 C ALA A 25 -9.140 5.036 7.226 1.00 0.00 C ATOM 406 O ALA A 25 -9.730 5.917 7.856 1.00 0.00 O ATOM 407 CB ALA A 25 -7.491 5.846 5.473 1.00 0.00 C ATOM 0 H ALA A 25 -6.488 3.703 6.043 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.270 5.914 7.627 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.077 6.763 5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.440 6.074 5.296 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.840 5.139 4.721 1.00 0.00 H new ATOM 413 N VAL A 26 -9.743 3.889 6.884 1.00 0.00 N ATOM 414 CA VAL A 26 -11.156 3.600 7.232 1.00 0.00 C ATOM 415 C VAL A 26 -11.297 3.299 8.719 1.00 0.00 C ATOM 416 O VAL A 26 -12.212 3.794 9.377 1.00 0.00 O ATOM 417 CB VAL A 26 -11.825 2.494 6.376 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.155 2.341 5.012 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.893 1.077 6.974 1.00 0.00 C ATOM 0 H VAL A 26 -9.281 3.141 6.367 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.702 4.512 6.991 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.845 2.873 6.317 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.656 1.555 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.223 3.282 4.465 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.106 2.077 5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.385 0.408 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.883 0.717 7.172 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.459 1.102 7.905 1.00 0.00 H new ATOM 429 N LEU A 27 -10.340 2.547 9.267 1.00 0.00 N ATOM 430 CA LEU A 27 -10.212 2.297 10.700 1.00 0.00 C ATOM 431 C LEU A 27 -9.978 3.598 11.481 1.00 0.00 C ATOM 432 O LEU A 27 -10.499 3.772 12.581 1.00 0.00 O ATOM 433 CB LEU A 27 -9.060 1.304 10.888 1.00 0.00 C ATOM 434 CG LEU A 27 -9.288 -0.052 10.197 1.00 0.00 C ATOM 435 CD1 LEU A 27 -8.031 -0.897 10.346 1.00 0.00 C ATOM 436 CD2 LEU A 27 -10.494 -0.792 10.763 1.00 0.00 C ATOM 0 H LEU A 27 -9.618 2.086 8.713 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.137 1.877 11.096 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.143 1.749 10.501 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.908 1.137 11.954 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.498 0.131 9.143 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.181 -1.861 9.860 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.190 -0.383 9.881 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.821 -1.053 11.404 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.614 -1.743 10.244 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.342 -0.976 11.827 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.390 -0.187 10.624 1.00 0.00 H new ATOM 448 N GLY A 28 -9.272 4.549 10.872 1.00 0.00 N ATOM 449 CA GLY A 28 -9.120 5.924 11.350 1.00 0.00 C ATOM 450 C GLY A 28 -10.440 6.680 11.539 1.00 0.00 C ATOM 451 O GLY A 28 -10.563 7.428 12.508 1.00 0.00 O ATOM 0 H GLY A 28 -8.771 4.378 10.000 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.586 5.908 12.300 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.498 6.474 10.644 1.00 0.00 H new