USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -12.869 5.761 1.198 1.00 31.34 N ATOM 316 CA TYR A 26 -13.808 5.862 2.303 1.00 24.11 C ATOM 317 C TYR A 26 -13.465 4.859 3.407 1.00 54.20 C ATOM 318 O TYR A 26 -13.478 5.202 4.588 1.00 14.41 O ATOM 319 CB TYR A 26 -15.180 5.515 1.723 1.00 13.12 C ATOM 320 CG TYR A 26 -15.570 4.044 1.884 1.00 51.42 C ATOM 321 CD1 TYR A 26 -15.793 3.523 3.142 1.00 22.21 C ATOM 322 CD2 TYR A 26 -15.699 3.239 0.770 1.00 10.24 C ATOM 323 CE1 TYR A 26 -16.160 2.139 3.293 1.00 23.42 C ATOM 324 CE2 TYR A 26 -16.066 1.855 0.921 1.00 21.15 C ATOM 325 CZ TYR A 26 -16.278 1.373 2.175 1.00 31.04 C ATOM 326 OH TYR A 26 -16.625 0.066 2.318 1.00 24.41 O ATOM 0 HA TYR A 26 -13.780 6.860 2.741 1.00 24.11 H new ATOM 0 HB2 TYR A 26 -15.935 6.135 2.206 1.00 13.12 H new ATOM 0 HB3 TYR A 26 -15.190 5.769 0.663 1.00 13.12 H new ATOM 0 HD1 TYR A 26 -15.692 4.153 4.013 1.00 22.21 H new ATOM 0 HD2 TYR A 26 -15.525 3.647 -0.215 1.00 10.24 H new ATOM 0 HE1 TYR A 26 -16.338 1.718 4.272 1.00 23.42 H new ATOM 0 HE2 TYR A 26 -16.171 1.214 0.058 1.00 21.15 H new ATOM 0 HH TYR A 26 -16.673 -0.358 1.436 1.00 24.41 H new ATOM 336 N ALA A 27 -13.167 3.640 2.983 1.00 32.10 N ATOM 337 CA ALA A 27 -12.822 2.585 3.921 1.00 51.01 C ATOM 338 C ALA A 27 -11.559 2.983 4.687 1.00 11.03 C ATOM 339 O ALA A 27 -11.237 2.385 5.713 1.00 44.13 O ATOM 340 CB ALA A 27 -12.654 1.265 3.166 1.00 51.14 C ATOM 0 H ALA A 27 -13.157 3.359 2.003 1.00 32.10 H new ATOM 0 HA ALA A 27 -13.620 2.444 4.650 1.00 51.01 H new ATOM 0 HB1 ALA A 27 -12.395 0.474 3.870 1.00 51.14 H new ATOM 0 HB2 ALA A 27 -13.587 1.012 2.663 1.00 51.14 H new ATOM 0 HB3 ALA A 27 -11.860 1.367 2.427 1.00 51.14 H new ATOM 346 N LYS A 28 -10.878 3.990 4.160 1.00 14.13 N ATOM 347 CA LYS A 28 -9.658 4.475 4.782 1.00 41.10 C ATOM 348 C LYS A 28 -9.985 5.038 6.167 1.00 42.25 C ATOM 349 O LYS A 28 -9.391 4.629 7.163 1.00 43.30 O ATOM 350 CB LYS A 28 -8.949 5.473 3.864 1.00 22.20 C ATOM 351 CG LYS A 28 -8.157 6.499 4.677 1.00 23.31 C ATOM 352 CD LYS A 28 -7.040 5.822 5.474 1.00 2.14 C ATOM 353 CE LYS A 28 -5.664 6.206 4.926 1.00 52.52 C ATOM 354 NZ LYS A 28 -4.611 5.934 5.929 1.00 33.15 N ATOM 0 H LYS A 28 -11.148 4.483 3.309 1.00 14.13 H new ATOM 0 HA LYS A 28 -8.954 3.656 4.929 1.00 41.10 H new ATOM 0 HB2 LYS A 28 -8.277 4.940 3.191 1.00 22.20 H new ATOM 0 HB3 LYS A 28 -9.683 5.985 3.242 1.00 22.20 H new ATOM 0 HG2 LYS A 28 -7.730 7.247 4.009 1.00 23.31 H new ATOM 0 HG3 LYS A 28 -8.827 7.025 5.357 1.00 23.31 H new ATOM 0 HD2 LYS A 28 -7.111 6.110 6.523 1.00 2.14 H new ATOM 0 HD3 LYS A 28 -7.163 4.740 5.432 1.00 2.14 H new ATOM 0 HE2 LYS A 28 -5.460 5.644 4.014 1.00 52.52 H new ATOM 0 HE3 LYS A 28 -5.655 7.263 4.658 1.00 52.52 H new ATOM 0 HZ1 LYS A 28 -3.684 6.201 5.540 1.00 33.15 H new ATOM 0 HZ2 LYS A 28 -4.798 6.489 6.788 1.00 33.15 H new ATOM 0 HZ3 LYS A 28 -4.609 4.921 6.165 1.00 33.15 H new ATOM 367 N ARG A 29 -10.929 5.968 6.184 1.00 23.33 N ATOM 368 CA ARG A 29 -11.342 6.591 7.430 1.00 2.11 C ATOM 369 C ARG A 29 -12.062 5.575 8.319 1.00 53.13 C ATOM 370 O ARG A 29 -11.824 5.520 9.524 1.00 2.21 O ATOM 371 CB ARG A 29 -12.270 7.779 7.170 1.00 3.51 C ATOM 372 CG ARG A 29 -11.821 8.566 5.936 1.00 34.54 C ATOM 373 CD ARG A 29 -12.902 8.550 4.854 1.00 55.03 C ATOM 374 NE ARG A 29 -12.731 9.710 3.951 1.00 60.14 N ATOM 375 CZ ARG A 29 -13.268 10.928 4.173 1.00 12.20 C ATOM 376 NH1 ARG A 29 -14.017 11.156 5.273 1.00 50.51 N ATOM 377 NH2 ARG A 29 -13.050 11.893 3.299 1.00 54.01 N ATOM 0 H ARG A 29 -11.419 6.305 5.355 1.00 23.33 H new ATOM 0 HA ARG A 29 -10.445 6.949 7.935 1.00 2.11 H new ATOM 0 HB2 ARG A 29 -13.291 7.424 7.028 1.00 3.51 H new ATOM 0 HB3 ARG A 29 -12.280 8.435 8.040 1.00 3.51 H new ATOM 0 HG2 ARG A 29 -11.598 9.595 6.218 1.00 34.54 H new ATOM 0 HG3 ARG A 29 -10.900 8.137 5.542 1.00 34.54 H new ATOM 0 HD2 ARG A 29 -12.844 7.623 4.284 1.00 55.03 H new ATOM 0 HD3 ARG A 29 -13.890 8.579 5.314 1.00 55.03 H new ATOM 0 HE ARG A 29 -12.172 9.581 3.108 1.00 60.14 H new ATOM 0 HH11 ARG A 29 -14.180 10.405 5.943 1.00 50.51 H new ATOM 0 HH12 ARG A 29 -14.419 12.079 5.434 1.00 50.51 H new ATOM 0 HH21 ARG A 29 -12.483 11.712 2.471 1.00 54.01 H new ATOM 0 HH22 ARG A 29 -13.449 12.819 3.452 1.00 54.01 H new ATOM 390 N ILE A 30 -12.929 4.796 7.689 1.00 72.10 N ATOM 391 CA ILE A 30 -13.686 3.785 8.407 1.00 30.25 C ATOM 392 C ILE A 30 -12.796 3.154 9.480 1.00 1.34 C ATOM 393 O ILE A 30 -13.157 3.129 10.656 1.00 54.22 O ATOM 394 CB ILE A 30 -14.286 2.770 7.432 1.00 44.33 C ATOM 395 CG1 ILE A 30 -15.248 3.451 6.456 1.00 31.40 C ATOM 396 CG2 ILE A 30 -14.952 1.615 8.182 1.00 3.23 C ATOM 397 CD1 ILE A 30 -16.564 3.813 7.147 1.00 0.42 C ATOM 0 H ILE A 30 -13.124 4.845 6.689 1.00 72.10 H new ATOM 0 HA ILE A 30 -14.534 4.238 8.920 1.00 30.25 H new ATOM 0 HB ILE A 30 -13.475 2.344 6.841 1.00 44.33 H new ATOM 0 HG12 ILE A 30 -14.785 4.352 6.052 1.00 31.40 H new ATOM 0 HG13 ILE A 30 -15.446 2.789 5.613 1.00 31.40 H new ATOM 0 HG21 ILE A 30 -15.370 0.909 7.465 1.00 3.23 H new ATOM 0 HG22 ILE A 30 -14.212 1.108 8.801 1.00 3.23 H new ATOM 0 HG23 ILE A 30 -15.749 2.004 8.815 1.00 3.23 H new ATOM 0 HD11 ILE A 30 -17.230 4.296 6.432 1.00 0.42 H new ATOM 0 HD12 ILE A 30 -17.036 2.907 7.528 1.00 0.42 H new ATOM 0 HD13 ILE A 30 -16.365 4.494 7.974 1.00 0.42 H new ATOM 409 N ALA A 31 -11.649 2.660 9.037 1.00 11.42 N ATOM 410 CA ALA A 31 -10.705 2.032 9.945 1.00 64.42 C ATOM 411 C ALA A 31 -10.537 2.908 11.187 1.00 1.44 C ATOM 412 O ALA A 31 -10.706 2.438 12.311 1.00 34.31 O ATOM 413 CB ALA A 31 -9.380 1.792 9.218 1.00 70.45 C ATOM 0 H ALA A 31 -11.352 2.682 8.061 1.00 11.42 H new ATOM 0 HA ALA A 31 -11.078 1.062 10.274 1.00 64.42 H new ATOM 0 HB1 ALA A 31 -8.671 1.321 9.899 1.00 70.45 H new ATOM 0 HB2 ALA A 31 -9.548 1.140 8.361 1.00 70.45 H new ATOM 0 HB3 ALA A 31 -8.975 2.744 8.875 1.00 70.45 H new ATOM 419 N GLU A 32 -10.206 4.168 10.943 1.00 30.14 N ATOM 420 CA GLU A 32 -10.014 5.115 12.029 1.00 64.23 C ATOM 421 C GLU A 32 -11.138 4.979 13.058 1.00 62.44 C ATOM 422 O GLU A 32 -10.878 4.786 14.244 1.00 21.43 O ATOM 423 CB GLU A 32 -9.927 6.547 11.498 1.00 41.02 C ATOM 424 CG GLU A 32 -8.781 6.691 10.494 1.00 2.44 C ATOM 425 CD GLU A 32 -7.949 7.942 10.788 1.00 30.54 C ATOM 426 OE1 GLU A 32 -7.123 7.933 11.713 1.00 43.01 O ATOM 427 OE2 GLU A 32 -8.185 8.947 10.016 1.00 45.34 O ATOM 0 H GLU A 32 -10.066 4.555 10.010 1.00 30.14 H new ATOM 0 HA GLU A 32 -9.069 4.887 12.521 1.00 64.23 H new ATOM 0 HB2 GLU A 32 -10.869 6.820 11.022 1.00 41.02 H new ATOM 0 HB3 GLU A 32 -9.777 7.238 12.328 1.00 41.02 H new ATOM 0 HG2 GLU A 32 -8.143 5.808 10.535 1.00 2.44 H new ATOM 0 HG3 GLU A 32 -9.184 6.747 9.483 1.00 2.44 H new ATOM 435 N ALA A 33 -12.363 5.084 12.565 1.00 13.43 N ATOM 436 CA ALA A 33 -13.528 4.975 13.427 1.00 10.42 C ATOM 437 C ALA A 33 -13.485 3.638 14.169 1.00 3.12 C ATOM 438 O ALA A 33 -13.602 3.599 15.393 1.00 50.10 O ATOM 439 CB ALA A 33 -14.799 5.137 12.591 1.00 50.40 C ATOM 0 H ALA A 33 -12.574 5.243 11.580 1.00 13.43 H new ATOM 0 HA ALA A 33 -13.527 5.768 14.175 1.00 10.42 H new ATOM 0 HB1 ALA A 33 -15.673 5.055 13.238 1.00 50.40 H new ATOM 0 HB2 ALA A 33 -14.795 6.114 12.108 1.00 50.40 H new ATOM 0 HB3 ALA A 33 -14.836 4.357 11.831 1.00 50.40 H new ATOM 445 N MET A 34 -13.316 2.575 13.397 1.00 21.32 N ATOM 446 CA MET A 34 -13.256 1.239 13.966 1.00 64.10 C ATOM 447 C MET A 34 -12.059 1.098 14.910 1.00 54.23 C ATOM 448 O MET A 34 -11.963 0.124 15.654 1.00 22.12 O ATOM 449 CB MET A 34 -13.142 0.209 12.840 1.00 3.22 C ATOM 450 CG MET A 34 -14.413 0.185 11.988 1.00 4.44 C ATOM 451 SD MET A 34 -15.706 -0.697 12.846 1.00 64.34 S ATOM 452 CE MET A 34 -15.338 -2.366 12.328 1.00 3.43 C ATOM 0 H MET A 34 -13.219 2.611 12.382 1.00 21.32 H new ATOM 0 HA MET A 34 -14.168 1.067 14.537 1.00 64.10 H new ATOM 0 HB2 MET A 34 -12.283 0.445 12.212 1.00 3.22 H new ATOM 0 HB3 MET A 34 -12.965 -0.780 13.263 1.00 3.22 H new ATOM 0 HG2 MET A 34 -14.737 1.204 11.774 1.00 4.44 H new ATOM 0 HG3 MET A 34 -14.209 -0.293 11.030 1.00 4.44 H new ATOM 0 HE1 MET A 34 -16.056 -3.053 12.776 1.00 3.43 H new ATOM 0 HE2 MET A 34 -15.402 -2.432 11.242 1.00 3.43 H new ATOM 0 HE3 MET A 34 -14.331 -2.633 12.649 1.00 3.43 H new ATOM 462 N ALA A 35 -11.178 2.086 14.848 1.00 72.43 N ATOM 463 CA ALA A 35 -9.992 2.084 15.687 1.00 13.24 C ATOM 464 C ALA A 35 -10.258 2.923 16.939 1.00 32.43 C ATOM 465 O ALA A 35 -10.911 3.963 16.867 1.00 25.11 O ATOM 466 CB ALA A 35 -8.797 2.600 14.884 1.00 62.54 C ATOM 0 H ALA A 35 -11.262 2.893 14.230 1.00 72.43 H new ATOM 0 HA ALA A 35 -9.754 1.071 16.012 1.00 13.24 H new ATOM 0 HB1 ALA A 35 -7.907 2.598 15.514 1.00 62.54 H new ATOM 0 HB2 ALA A 35 -8.632 1.954 14.021 1.00 62.54 H new ATOM 0 HB3 ALA A 35 -8.999 3.616 14.544 1.00 62.54 H new