USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 149:sc= 0 (180deg=-0.015) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -4.673 4.462 3.146 1.00 53.21 N ATOM 316 CA TYR A 26 -5.568 4.667 4.273 1.00 63.53 C ATOM 317 C TYR A 26 -6.850 3.847 4.111 1.00 25.10 C ATOM 318 O TYR A 26 -7.419 3.377 5.095 1.00 5.22 O ATOM 319 CB TYR A 26 -5.923 6.154 4.264 1.00 15.53 C ATOM 320 CG TYR A 26 -7.371 6.446 3.862 1.00 23.15 C ATOM 321 CD1 TYR A 26 -8.410 5.991 4.649 1.00 51.44 C ATOM 322 CD2 TYR A 26 -7.637 7.163 2.714 1.00 41.31 C ATOM 323 CE1 TYR A 26 -9.772 6.266 4.270 1.00 32.35 C ATOM 324 CE2 TYR A 26 -8.999 7.438 2.336 1.00 60.42 C ATOM 325 CZ TYR A 26 -9.999 6.975 3.133 1.00 54.33 C ATOM 326 OH TYR A 26 -11.286 7.234 2.776 1.00 42.34 O ATOM 0 HA TYR A 26 -5.092 4.357 5.203 1.00 63.53 H new ATOM 0 HB2 TYR A 26 -5.742 6.566 5.257 1.00 15.53 H new ATOM 0 HB3 TYR A 26 -5.254 6.673 3.577 1.00 15.53 H new ATOM 0 HD1 TYR A 26 -8.202 5.430 5.548 1.00 51.44 H new ATOM 0 HD2 TYR A 26 -6.824 7.518 2.099 1.00 41.31 H new ATOM 0 HE1 TYR A 26 -10.595 5.916 4.876 1.00 32.35 H new ATOM 0 HE2 TYR A 26 -9.221 7.999 1.440 1.00 60.42 H new ATOM 0 HH TYR A 26 -11.297 7.750 1.943 1.00 42.34 H new ATOM 336 N ALA A 27 -7.267 3.700 2.862 1.00 5.20 N ATOM 337 CA ALA A 27 -8.471 2.946 2.559 1.00 64.53 C ATOM 338 C ALA A 27 -8.154 1.449 2.604 1.00 53.21 C ATOM 339 O ALA A 27 -9.033 0.618 2.379 1.00 41.43 O ATOM 340 CB ALA A 27 -9.020 3.385 1.200 1.00 62.41 C ATOM 0 H ALA A 27 -6.792 4.090 2.048 1.00 5.20 H new ATOM 0 HA ALA A 27 -9.244 3.142 3.302 1.00 64.53 H new ATOM 0 HB1 ALA A 27 -9.923 2.819 0.973 1.00 62.41 H new ATOM 0 HB2 ALA A 27 -9.256 4.449 1.229 1.00 62.41 H new ATOM 0 HB3 ALA A 27 -8.272 3.200 0.429 1.00 62.41 H new ATOM 346 N LYS A 28 -6.897 1.151 2.897 1.00 40.34 N ATOM 347 CA LYS A 28 -6.454 -0.230 2.974 1.00 22.42 C ATOM 348 C LYS A 28 -6.685 -0.757 4.392 1.00 55.20 C ATOM 349 O LYS A 28 -7.142 -1.885 4.572 1.00 4.23 O ATOM 350 CB LYS A 28 -5.004 -0.355 2.501 1.00 72.50 C ATOM 351 CG LYS A 28 -4.243 -1.391 3.332 1.00 15.52 C ATOM 352 CD LYS A 28 -2.793 -1.513 2.861 1.00 2.15 C ATOM 353 CE LYS A 28 -2.148 -2.791 3.400 1.00 25.14 C ATOM 354 NZ LYS A 28 -2.461 -3.940 2.522 1.00 60.21 N ATOM 0 H LYS A 28 -6.171 1.843 3.084 1.00 40.34 H new ATOM 0 HA LYS A 28 -7.040 -0.856 2.301 1.00 22.42 H new ATOM 0 HB2 LYS A 28 -4.984 -0.641 1.449 1.00 72.50 H new ATOM 0 HB3 LYS A 28 -4.508 0.613 2.577 1.00 72.50 H new ATOM 0 HG2 LYS A 28 -4.265 -1.106 4.384 1.00 15.52 H new ATOM 0 HG3 LYS A 28 -4.737 -2.359 3.254 1.00 15.52 H new ATOM 0 HD2 LYS A 28 -2.760 -1.516 1.772 1.00 2.15 H new ATOM 0 HD3 LYS A 28 -2.224 -0.645 3.195 1.00 2.15 H new ATOM 0 HE2 LYS A 28 -1.068 -2.660 3.466 1.00 25.14 H new ATOM 0 HE3 LYS A 28 -2.508 -2.989 4.410 1.00 25.14 H new ATOM 0 HZ1 LYS A 28 -2.015 -4.799 2.903 1.00 60.21 H new ATOM 0 HZ2 LYS A 28 -3.491 -4.074 2.480 1.00 60.21 H new ATOM 0 HZ3 LYS A 28 -2.096 -3.756 1.566 1.00 60.21 H new ATOM 367 N ARG A 29 -6.361 0.085 5.362 1.00 44.20 N ATOM 368 CA ARG A 29 -6.528 -0.281 6.758 1.00 24.11 C ATOM 369 C ARG A 29 -7.990 -0.119 7.178 1.00 21.31 C ATOM 370 O ARG A 29 -8.528 -0.957 7.900 1.00 74.21 O ATOM 371 CB ARG A 29 -5.646 0.582 7.663 1.00 23.51 C ATOM 372 CG ARG A 29 -4.233 0.711 7.090 1.00 22.43 C ATOM 373 CD ARG A 29 -3.531 -0.648 7.052 1.00 63.35 C ATOM 374 NE ARG A 29 -2.120 -0.477 6.638 1.00 60.41 N ATOM 375 CZ ARG A 29 -1.148 -1.386 6.869 1.00 52.33 C ATOM 376 NH1 ARG A 29 -1.427 -2.539 7.513 1.00 11.42 N ATOM 377 NH2 ARG A 29 0.079 -1.129 6.455 1.00 72.40 N ATOM 0 H ARG A 29 -5.983 1.020 5.209 1.00 44.20 H new ATOM 0 HA ARG A 29 -6.229 -1.324 6.865 1.00 24.11 H new ATOM 0 HB2 ARG A 29 -6.090 1.572 7.773 1.00 23.51 H new ATOM 0 HB3 ARG A 29 -5.600 0.141 8.659 1.00 23.51 H new ATOM 0 HG2 ARG A 29 -4.281 1.128 6.084 1.00 22.43 H new ATOM 0 HG3 ARG A 29 -3.653 1.407 7.696 1.00 22.43 H new ATOM 0 HD2 ARG A 29 -3.576 -1.118 8.035 1.00 63.35 H new ATOM 0 HD3 ARG A 29 -4.045 -1.313 6.357 1.00 63.35 H new ATOM 0 HE ARG A 29 -1.866 0.381 6.148 1.00 60.41 H new ATOM 0 HH11 ARG A 29 -2.378 -2.729 7.829 1.00 11.42 H new ATOM 0 HH12 ARG A 29 -0.687 -3.220 7.683 1.00 11.42 H new ATOM 0 HH21 ARG A 29 0.281 -0.255 5.969 1.00 72.40 H new ATOM 0 HH22 ARG A 29 0.825 -1.804 6.621 1.00 72.40 H new ATOM 390 N ILE A 30 -8.591 0.964 6.708 1.00 22.13 N ATOM 391 CA ILE A 30 -9.980 1.246 7.026 1.00 13.31 C ATOM 392 C ILE A 30 -10.771 -0.064 7.047 1.00 44.44 C ATOM 393 O ILE A 30 -11.478 -0.351 8.011 1.00 24.22 O ATOM 394 CB ILE A 30 -10.548 2.292 6.064 1.00 10.25 C ATOM 395 CG1 ILE A 30 -9.803 3.622 6.198 1.00 22.22 C ATOM 396 CG2 ILE A 30 -12.056 2.458 6.263 1.00 71.23 C ATOM 397 CD1 ILE A 30 -10.665 4.664 6.912 1.00 13.35 C ATOM 0 H ILE A 30 -8.141 1.657 6.109 1.00 22.13 H new ATOM 0 HA ILE A 30 -10.061 1.684 8.021 1.00 13.31 H new ATOM 0 HB ILE A 30 -10.394 1.938 5.045 1.00 10.25 H new ATOM 0 HG12 ILE A 30 -8.877 3.470 6.752 1.00 22.22 H new ATOM 0 HG13 ILE A 30 -9.527 3.989 5.210 1.00 22.22 H new ATOM 0 HG21 ILE A 30 -12.435 3.207 5.567 1.00 71.23 H new ATOM 0 HG22 ILE A 30 -12.554 1.506 6.078 1.00 71.23 H new ATOM 0 HG23 ILE A 30 -12.255 2.779 7.285 1.00 71.23 H new ATOM 0 HD11 ILE A 30 -10.112 5.600 6.994 1.00 13.35 H new ATOM 0 HD12 ILE A 30 -11.579 4.832 6.343 1.00 13.35 H new ATOM 0 HD13 ILE A 30 -10.919 4.304 7.909 1.00 13.35 H new ATOM 409 N ALA A 31 -10.624 -0.823 5.971 1.00 53.34 N ATOM 410 CA ALA A 31 -11.316 -2.095 5.853 1.00 64.32 C ATOM 411 C ALA A 31 -11.064 -2.926 7.113 1.00 54.20 C ATOM 412 O ALA A 31 -12.006 -3.408 7.741 1.00 63.02 O ATOM 413 CB ALA A 31 -10.855 -2.811 4.581 1.00 0.14 C ATOM 0 H ALA A 31 -10.036 -0.582 5.173 1.00 53.34 H new ATOM 0 HA ALA A 31 -12.392 -1.941 5.769 1.00 64.32 H new ATOM 0 HB1 ALA A 31 -11.374 -3.765 4.492 1.00 0.14 H new ATOM 0 HB2 ALA A 31 -11.082 -2.192 3.713 1.00 0.14 H new ATOM 0 HB3 ALA A 31 -9.780 -2.986 4.631 1.00 0.14 H new ATOM 419 N GLU A 32 -9.790 -3.067 7.445 1.00 23.34 N ATOM 420 CA GLU A 32 -9.403 -3.831 8.619 1.00 23.23 C ATOM 421 C GLU A 32 -10.241 -3.409 9.827 1.00 33.14 C ATOM 422 O GLU A 32 -10.894 -4.241 10.456 1.00 63.32 O ATOM 423 CB GLU A 32 -7.908 -3.674 8.907 1.00 34.25 C ATOM 424 CG GLU A 32 -7.069 -4.114 7.706 1.00 30.33 C ATOM 425 CD GLU A 32 -5.890 -4.983 8.150 1.00 51.10 C ATOM 426 OE1 GLU A 32 -4.749 -4.501 8.198 1.00 4.00 O ATOM 427 OE2 GLU A 32 -6.193 -6.200 8.453 1.00 41.24 O ATOM 0 H GLU A 32 -9.012 -2.665 6.922 1.00 23.34 H new ATOM 0 HA GLU A 32 -9.593 -4.886 8.421 1.00 23.23 H new ATOM 0 HB2 GLU A 32 -7.688 -2.634 9.148 1.00 34.25 H new ATOM 0 HB3 GLU A 32 -7.638 -4.267 9.781 1.00 34.25 H new ATOM 0 HG2 GLU A 32 -7.693 -4.671 7.006 1.00 30.33 H new ATOM 0 HG3 GLU A 32 -6.699 -3.237 7.175 1.00 30.33 H new ATOM 435 N ALA A 33 -10.197 -2.117 10.116 1.00 2.20 N ATOM 436 CA ALA A 33 -10.945 -1.574 11.238 1.00 65.34 C ATOM 437 C ALA A 33 -12.416 -1.973 11.105 1.00 43.23 C ATOM 438 O ALA A 33 -13.020 -2.456 12.061 1.00 55.13 O ATOM 439 CB ALA A 33 -10.754 -0.057 11.292 1.00 20.24 C ATOM 0 H ALA A 33 -9.655 -1.430 9.593 1.00 2.20 H new ATOM 0 HA ALA A 33 -10.577 -1.982 12.179 1.00 65.34 H new ATOM 0 HB1 ALA A 33 -11.315 0.351 12.133 1.00 20.24 H new ATOM 0 HB2 ALA A 33 -9.696 0.172 11.416 1.00 20.24 H new ATOM 0 HB3 ALA A 33 -11.115 0.388 10.365 1.00 20.24 H new ATOM 445 N MET A 34 -12.949 -1.755 9.912 1.00 71.44 N ATOM 446 CA MET A 34 -14.338 -2.086 9.641 1.00 10.23 C ATOM 447 C MET A 34 -14.574 -3.594 9.748 1.00 44.14 C ATOM 448 O MET A 34 -15.717 -4.048 9.762 1.00 42.35 O ATOM 449 CB MET A 34 -14.712 -1.608 8.237 1.00 75.22 C ATOM 450 CG MET A 34 -14.664 -0.082 8.146 1.00 41.42 C ATOM 451 SD MET A 34 -16.230 0.610 8.649 1.00 15.20 S ATOM 452 CE MET A 34 -17.150 0.432 7.130 1.00 74.22 C ATOM 0 H MET A 34 -12.444 -1.353 9.122 1.00 71.44 H new ATOM 0 HA MET A 34 -14.962 -1.587 10.382 1.00 10.23 H new ATOM 0 HB2 MET A 34 -14.028 -2.041 7.507 1.00 75.22 H new ATOM 0 HB3 MET A 34 -15.712 -1.960 7.984 1.00 75.22 H new ATOM 0 HG2 MET A 34 -13.866 0.303 8.781 1.00 41.42 H new ATOM 0 HG3 MET A 34 -14.434 0.222 7.125 1.00 41.42 H new ATOM 0 HE1 MET A 34 -18.205 0.279 7.359 1.00 74.22 H new ATOM 0 HE2 MET A 34 -17.037 1.334 6.528 1.00 74.22 H new ATOM 0 HE3 MET A 34 -16.771 -0.425 6.574 1.00 74.22 H new ATOM 462 N ALA A 35 -13.474 -4.329 9.820 1.00 44.31 N ATOM 463 CA ALA A 35 -13.546 -5.776 9.925 1.00 71.25 C ATOM 464 C ALA A 35 -13.331 -6.189 11.382 1.00 72.20 C ATOM 465 O ALA A 35 -12.195 -6.292 11.841 1.00 44.13 O ATOM 466 CB ALA A 35 -12.520 -6.408 8.982 1.00 21.31 C ATOM 0 H ALA A 35 -12.528 -3.949 9.808 1.00 44.31 H new ATOM 0 HA ALA A 35 -14.530 -6.134 9.623 1.00 71.25 H new ATOM 0 HB1 ALA A 35 -12.574 -7.494 9.061 1.00 21.31 H new ATOM 0 HB2 ALA A 35 -12.735 -6.107 7.957 1.00 21.31 H new ATOM 0 HB3 ALA A 35 -11.519 -6.074 9.256 1.00 21.31 H new