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 178:sc= 0 (180deg=-0.00566) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -7.572 4.852 0.395 1.00 12.53 N ATOM 316 CA TYR A 26 -8.515 3.990 1.088 1.00 63.05 C ATOM 317 C TYR A 26 -7.799 2.802 1.733 1.00 63.55 C ATOM 318 O TYR A 26 -7.992 2.523 2.915 1.00 72.11 O ATOM 319 CB TYR A 26 -9.476 3.471 0.017 1.00 72.23 C ATOM 320 CG TYR A 26 -9.476 1.948 -0.135 1.00 2.34 C ATOM 321 CD1 TYR A 26 -9.923 1.152 0.900 1.00 70.10 C ATOM 322 CD2 TYR A 26 -9.028 1.371 -1.306 1.00 10.23 C ATOM 323 CE1 TYR A 26 -9.923 -0.281 0.758 1.00 44.04 C ATOM 324 CE2 TYR A 26 -9.028 -0.062 -1.448 1.00 44.31 C ATOM 325 CZ TYR A 26 -9.475 -0.817 -0.409 1.00 61.13 C ATOM 326 OH TYR A 26 -9.475 -2.170 -0.544 1.00 25.42 O ATOM 0 HA TYR A 26 -9.027 4.538 1.879 1.00 63.05 H new ATOM 0 HB2 TYR A 26 -10.486 3.802 0.259 1.00 72.23 H new ATOM 0 HB3 TYR A 26 -9.214 3.921 -0.940 1.00 72.23 H new ATOM 0 HD1 TYR A 26 -10.273 1.604 1.816 1.00 70.10 H new ATOM 0 HD2 TYR A 26 -8.678 1.994 -2.116 1.00 10.23 H new ATOM 0 HE1 TYR A 26 -10.271 -0.916 1.560 1.00 44.04 H new ATOM 0 HE2 TYR A 26 -8.681 -0.527 -2.359 1.00 44.31 H new ATOM 0 HH TYR A 26 -9.130 -2.410 -1.429 1.00 25.42 H new ATOM 336 N ALA A 27 -6.986 2.133 0.927 1.00 35.12 N ATOM 337 CA ALA A 27 -6.241 0.981 1.405 1.00 64.14 C ATOM 338 C ALA A 27 -5.219 1.437 2.448 1.00 11.03 C ATOM 339 O ALA A 27 -4.613 0.612 3.131 1.00 53.40 O ATOM 340 CB ALA A 27 -5.585 0.270 0.219 1.00 31.10 C ATOM 0 H ALA A 27 -6.827 2.367 -0.053 1.00 35.12 H new ATOM 0 HA ALA A 27 -6.908 0.266 1.887 1.00 64.14 H new ATOM 0 HB1 ALA A 27 -5.026 -0.594 0.577 1.00 31.10 H new ATOM 0 HB2 ALA A 27 -6.355 -0.059 -0.479 1.00 31.10 H new ATOM 0 HB3 ALA A 27 -4.906 0.957 -0.287 1.00 31.10 H new ATOM 346 N LYS A 28 -5.059 2.749 2.539 1.00 13.13 N ATOM 347 CA LYS A 28 -4.122 3.325 3.488 1.00 24.23 C ATOM 348 C LYS A 28 -4.824 3.532 4.831 1.00 34.15 C ATOM 349 O LYS A 28 -4.332 3.089 5.868 1.00 13.33 O ATOM 350 CB LYS A 28 -3.497 4.600 2.918 1.00 30.21 C ATOM 351 CG LYS A 28 -4.479 5.771 2.989 1.00 33.22 C ATOM 352 CD LYS A 28 -3.895 7.018 2.324 1.00 44.14 C ATOM 353 CE LYS A 28 -2.942 7.750 3.271 1.00 14.14 C ATOM 354 NZ LYS A 28 -2.132 8.741 2.529 1.00 62.25 N ATOM 0 H LYS A 28 -5.563 3.430 1.971 1.00 13.13 H new ATOM 0 HA LYS A 28 -3.291 2.642 3.664 1.00 24.23 H new ATOM 0 HB2 LYS A 28 -2.592 4.845 3.474 1.00 30.21 H new ATOM 0 HB3 LYS A 28 -3.200 4.432 1.883 1.00 30.21 H new ATOM 0 HG2 LYS A 28 -5.413 5.497 2.499 1.00 33.22 H new ATOM 0 HG3 LYS A 28 -4.717 5.988 4.030 1.00 33.22 H new ATOM 0 HD2 LYS A 28 -3.364 6.735 1.415 1.00 44.14 H new ATOM 0 HD3 LYS A 28 -4.702 7.687 2.026 1.00 44.14 H new ATOM 0 HE2 LYS A 28 -3.512 8.251 4.054 1.00 14.14 H new ATOM 0 HE3 LYS A 28 -2.287 7.032 3.763 1.00 14.14 H new ATOM 0 HZ1 LYS A 28 -1.491 9.228 3.187 1.00 62.25 H new ATOM 0 HZ2 LYS A 28 -1.574 8.256 1.798 1.00 62.25 H new ATOM 0 HZ3 LYS A 28 -2.761 9.437 2.080 1.00 62.25 H new ATOM 367 N ARG A 29 -5.964 4.205 4.769 1.00 30.33 N ATOM 368 CA ARG A 29 -6.739 4.476 5.968 1.00 75.22 C ATOM 369 C ARG A 29 -7.263 3.169 6.568 1.00 2.52 C ATOM 370 O ARG A 29 -7.224 2.981 7.783 1.00 11.32 O ATOM 371 CB ARG A 29 -7.921 5.398 5.662 1.00 14.12 C ATOM 372 CG ARG A 29 -7.500 6.540 4.735 1.00 74.23 C ATOM 373 CD ARG A 29 -8.504 7.693 4.794 1.00 0.25 C ATOM 374 NE ARG A 29 -7.950 8.882 4.109 1.00 40.10 N ATOM 375 CZ ARG A 29 -8.571 10.079 4.050 1.00 3.50 C ATOM 376 NH1 ARG A 29 -9.774 10.257 4.636 1.00 3.23 N ATOM 377 NH2 ARG A 29 -7.984 11.074 3.410 1.00 23.24 N ATOM 0 H ARG A 29 -6.369 4.570 3.907 1.00 30.33 H new ATOM 0 HA ARG A 29 -6.082 4.971 6.683 1.00 75.22 H new ATOM 0 HB2 ARG A 29 -8.723 4.825 5.197 1.00 14.12 H new ATOM 0 HB3 ARG A 29 -8.318 5.807 6.591 1.00 14.12 H new ATOM 0 HG2 ARG A 29 -6.511 6.899 5.021 1.00 74.23 H new ATOM 0 HG3 ARG A 29 -7.422 6.173 3.712 1.00 74.23 H new ATOM 0 HD2 ARG A 29 -9.441 7.395 4.323 1.00 0.25 H new ATOM 0 HD3 ARG A 29 -8.732 7.935 5.832 1.00 0.25 H new ATOM 0 HE ARG A 29 -7.042 8.791 3.653 1.00 40.10 H new ATOM 0 HH11 ARG A 29 -10.221 9.484 5.128 1.00 3.23 H new ATOM 0 HH12 ARG A 29 -10.236 11.165 4.586 1.00 3.23 H new ATOM 0 HH21 ARG A 29 -7.075 10.931 2.970 1.00 23.24 H new ATOM 0 HH22 ARG A 29 -8.440 11.985 3.356 1.00 23.24 H new ATOM 390 N ILE A 30 -7.740 2.301 5.689 1.00 30.31 N ATOM 391 CA ILE A 30 -8.270 1.017 6.117 1.00 14.43 C ATOM 392 C ILE A 30 -7.440 0.493 7.290 1.00 0.14 C ATOM 393 O ILE A 30 -7.991 0.078 8.309 1.00 63.11 O ATOM 394 CB ILE A 30 -8.347 0.048 4.936 1.00 43.21 C ATOM 395 CG1 ILE A 30 -9.391 0.508 3.916 1.00 24.21 C ATOM 396 CG2 ILE A 30 -8.605 -1.382 5.416 1.00 43.44 C ATOM 397 CD1 ILE A 30 -10.591 -0.441 3.895 1.00 40.42 C ATOM 0 H ILE A 30 -7.771 2.461 4.682 1.00 30.31 H new ATOM 0 HA ILE A 30 -9.294 1.128 6.475 1.00 14.43 H new ATOM 0 HB ILE A 30 -7.381 0.048 4.430 1.00 43.21 H new ATOM 0 HG12 ILE A 30 -9.724 1.516 4.161 1.00 24.21 H new ATOM 0 HG13 ILE A 30 -8.941 0.553 2.924 1.00 24.21 H new ATOM 0 HG21 ILE A 30 -8.655 -2.051 4.557 1.00 43.44 H new ATOM 0 HG22 ILE A 30 -7.795 -1.697 6.074 1.00 43.44 H new ATOM 0 HG23 ILE A 30 -9.549 -1.419 5.960 1.00 43.44 H new ATOM 0 HD11 ILE A 30 -11.318 -0.092 3.162 1.00 40.42 H new ATOM 0 HD12 ILE A 30 -10.258 -1.443 3.626 1.00 40.42 H new ATOM 0 HD13 ILE A 30 -11.053 -0.465 4.882 1.00 40.42 H new ATOM 409 N ALA A 31 -6.128 0.529 7.108 1.00 12.12 N ATOM 410 CA ALA A 31 -5.216 0.063 8.139 1.00 73.32 C ATOM 411 C ALA A 31 -5.641 0.641 9.490 1.00 54.42 C ATOM 412 O ALA A 31 -5.874 -0.102 10.442 1.00 53.31 O ATOM 413 CB ALA A 31 -3.783 0.447 7.765 1.00 73.12 C ATOM 0 H ALA A 31 -5.675 0.874 6.262 1.00 12.12 H new ATOM 0 HA ALA A 31 -5.252 -1.023 8.220 1.00 73.32 H new ATOM 0 HB1 ALA A 31 -3.099 0.097 8.538 1.00 73.12 H new ATOM 0 HB2 ALA A 31 -3.520 -0.013 6.813 1.00 73.12 H new ATOM 0 HB3 ALA A 31 -3.708 1.531 7.677 1.00 73.12 H new ATOM 419 N GLU A 32 -5.730 1.963 9.530 1.00 23.21 N ATOM 420 CA GLU A 32 -6.123 2.650 10.749 1.00 63.24 C ATOM 421 C GLU A 32 -7.398 2.027 11.321 1.00 4.33 C ATOM 422 O GLU A 32 -7.461 1.716 12.510 1.00 52.53 O ATOM 423 CB GLU A 32 -6.309 4.148 10.498 1.00 24.40 C ATOM 424 CG GLU A 32 -7.789 4.496 10.331 1.00 71.01 C ATOM 425 CD GLU A 32 -7.978 6.000 10.121 1.00 71.44 C ATOM 426 OE1 GLU A 32 -8.100 6.752 11.099 1.00 44.03 O ATOM 427 OE2 GLU A 32 -7.995 6.380 8.888 1.00 74.20 O ATOM 0 H GLU A 32 -5.537 2.576 8.738 1.00 23.21 H new ATOM 0 HA GLU A 32 -5.325 2.534 11.482 1.00 63.24 H new ATOM 0 HB2 GLU A 32 -5.890 4.715 11.330 1.00 24.40 H new ATOM 0 HB3 GLU A 32 -5.760 4.442 9.604 1.00 24.40 H new ATOM 0 HG2 GLU A 32 -8.201 3.952 9.481 1.00 71.01 H new ATOM 0 HG3 GLU A 32 -8.343 4.176 11.213 1.00 71.01 H new ATOM 435 N ALA A 33 -8.382 1.864 10.449 1.00 24.13 N ATOM 436 CA ALA A 33 -9.651 1.284 10.853 1.00 12.14 C ATOM 437 C ALA A 33 -9.400 -0.072 11.516 1.00 42.03 C ATOM 438 O ALA A 33 -9.824 -0.302 12.647 1.00 32.40 O ATOM 439 CB ALA A 33 -10.574 1.177 9.638 1.00 42.15 C ATOM 0 H ALA A 33 -8.326 2.124 9.464 1.00 24.13 H new ATOM 0 HA ALA A 33 -10.148 1.921 11.584 1.00 12.14 H new ATOM 0 HB1 ALA A 33 -11.526 0.742 9.942 1.00 42.15 H new ATOM 0 HB2 ALA A 33 -10.745 2.170 9.222 1.00 42.15 H new ATOM 0 HB3 ALA A 33 -10.109 0.543 8.883 1.00 42.15 H new ATOM 445 N MET A 34 -8.711 -0.934 10.783 1.00 61.04 N ATOM 446 CA MET A 34 -8.398 -2.261 11.285 1.00 61.23 C ATOM 447 C MET A 34 -7.533 -2.181 12.544 1.00 23.00 C ATOM 448 O MET A 34 -7.356 -3.177 13.244 1.00 2.44 O ATOM 449 CB MET A 34 -7.657 -3.054 10.206 1.00 53.22 C ATOM 450 CG MET A 34 -8.639 -3.665 9.204 1.00 42.03 C ATOM 451 SD MET A 34 -8.372 -5.426 9.084 1.00 1.20 S ATOM 452 CE MET A 34 -9.057 -5.950 10.647 1.00 63.01 C ATOM 0 H MET A 34 -8.361 -0.739 9.845 1.00 61.04 H new ATOM 0 HA MET A 34 -9.332 -2.762 11.540 1.00 61.23 H new ATOM 0 HB2 MET A 34 -6.959 -2.400 9.684 1.00 53.22 H new ATOM 0 HB3 MET A 34 -7.067 -3.844 10.671 1.00 53.22 H new ATOM 0 HG2 MET A 34 -9.663 -3.465 9.518 1.00 42.03 H new ATOM 0 HG3 MET A 34 -8.509 -3.202 8.226 1.00 42.03 H new ATOM 0 HE1 MET A 34 -9.003 -7.036 10.722 1.00 63.01 H new ATOM 0 HE2 MET A 34 -8.489 -5.502 11.462 1.00 63.01 H new ATOM 0 HE3 MET A 34 -10.098 -5.633 10.713 1.00 63.01 H new ATOM 462 N ALA A 35 -7.016 -0.987 12.794 1.00 54.44 N ATOM 463 CA ALA A 35 -6.174 -0.763 13.956 1.00 21.52 C ATOM 464 C ALA A 35 -7.051 -0.380 15.150 1.00 43.21 C ATOM 465 O ALA A 35 -7.130 0.792 15.515 1.00 13.10 O ATOM 466 CB ALA A 35 -5.129 0.307 13.632 1.00 34.52 C ATOM 0 H ALA A 35 -7.164 -0.164 12.211 1.00 54.44 H new ATOM 0 HA ALA A 35 -5.636 -1.673 14.221 1.00 21.52 H new ATOM 0 HB1 ALA A 35 -4.497 0.475 14.504 1.00 34.52 H new ATOM 0 HB2 ALA A 35 -4.513 -0.027 12.797 1.00 34.52 H new ATOM 0 HB3 ALA A 35 -5.631 1.236 13.364 1.00 34.52 H new