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 -153:sc= -0.107 (180deg=-0.645) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -7.202 5.346 1.999 1.00 72.22 N ATOM 316 CA TYR A 26 -6.771 4.460 3.067 1.00 63.03 C ATOM 317 C TYR A 26 -7.942 4.087 3.977 1.00 15.32 C ATOM 318 O TYR A 26 -8.080 2.932 4.377 1.00 4.21 O ATOM 319 CB TYR A 26 -5.741 5.248 3.878 1.00 4.31 C ATOM 320 CG TYR A 26 -6.182 5.560 5.309 1.00 33.03 C ATOM 321 CD1 TYR A 26 -6.423 4.531 6.197 1.00 74.03 C ATOM 322 CD2 TYR A 26 -6.340 6.870 5.713 1.00 4.41 C ATOM 323 CE1 TYR A 26 -6.839 4.824 7.544 1.00 52.42 C ATOM 324 CE2 TYR A 26 -6.755 7.164 7.060 1.00 33.12 C ATOM 325 CZ TYR A 26 -6.985 6.126 7.909 1.00 4.40 C ATOM 326 OH TYR A 26 -7.377 6.403 9.181 1.00 13.53 O ATOM 0 HA TYR A 26 -6.363 3.536 2.658 1.00 63.03 H new ATOM 0 HB2 TYR A 26 -4.810 4.682 3.911 1.00 4.31 H new ATOM 0 HB3 TYR A 26 -5.527 6.184 3.362 1.00 4.31 H new ATOM 0 HD1 TYR A 26 -6.299 3.506 5.881 1.00 74.03 H new ATOM 0 HD2 TYR A 26 -6.152 7.675 5.018 1.00 4.41 H new ATOM 0 HE1 TYR A 26 -7.031 4.028 8.248 1.00 52.42 H new ATOM 0 HE2 TYR A 26 -6.881 8.185 7.389 1.00 33.12 H new ATOM 0 HH TYR A 26 -7.438 7.374 9.300 1.00 13.53 H new ATOM 336 N ALA A 27 -8.758 5.087 4.278 1.00 3.43 N ATOM 337 CA ALA A 27 -9.913 4.879 5.134 1.00 13.22 C ATOM 338 C ALA A 27 -11.005 4.155 4.343 1.00 5.01 C ATOM 339 O ALA A 27 -12.019 3.748 4.907 1.00 1.14 O ATOM 340 CB ALA A 27 -10.389 6.225 5.686 1.00 21.42 C ATOM 0 H ALA A 27 -8.642 6.044 3.944 1.00 3.43 H new ATOM 0 HA ALA A 27 -9.651 4.251 5.986 1.00 13.22 H new ATOM 0 HB1 ALA A 27 -11.256 6.069 6.328 1.00 21.42 H new ATOM 0 HB2 ALA A 27 -9.587 6.685 6.264 1.00 21.42 H new ATOM 0 HB3 ALA A 27 -10.663 6.881 4.860 1.00 21.42 H new ATOM 346 N LYS A 28 -10.759 4.016 3.049 1.00 50.34 N ATOM 347 CA LYS A 28 -11.708 3.348 2.174 1.00 11.23 C ATOM 348 C LYS A 28 -11.516 1.834 2.282 1.00 45.24 C ATOM 349 O LYS A 28 -12.488 1.086 2.364 1.00 20.52 O ATOM 350 CB LYS A 28 -11.589 3.884 0.746 1.00 73.51 C ATOM 351 CG LYS A 28 -11.766 2.760 -0.277 1.00 73.33 C ATOM 352 CD LYS A 28 -13.201 2.227 -0.264 1.00 43.42 C ATOM 353 CE LYS A 28 -13.699 1.960 -1.686 1.00 14.42 C ATOM 354 NZ LYS A 28 -13.704 0.508 -1.969 1.00 75.20 N ATOM 0 H LYS A 28 -9.916 4.354 2.585 1.00 50.34 H new ATOM 0 HA LYS A 28 -12.730 3.562 2.485 1.00 11.23 H new ATOM 0 HB2 LYS A 28 -12.341 4.655 0.579 1.00 73.51 H new ATOM 0 HB3 LYS A 28 -10.615 4.355 0.610 1.00 73.51 H new ATOM 0 HG2 LYS A 28 -11.520 3.128 -1.273 1.00 73.33 H new ATOM 0 HG3 LYS A 28 -11.071 1.950 -0.056 1.00 73.33 H new ATOM 0 HD2 LYS A 28 -13.246 1.308 0.320 1.00 43.42 H new ATOM 0 HD3 LYS A 28 -13.856 2.948 0.225 1.00 43.42 H new ATOM 0 HE2 LYS A 28 -14.704 2.364 -1.807 1.00 14.42 H new ATOM 0 HE3 LYS A 28 -13.060 2.474 -2.404 1.00 14.42 H new ATOM 0 HZ1 LYS A 28 -14.045 0.344 -2.938 1.00 75.20 H new ATOM 0 HZ2 LYS A 28 -12.739 0.132 -1.873 1.00 75.20 H new ATOM 0 HZ3 LYS A 28 -14.332 0.025 -1.295 1.00 75.20 H new ATOM 367 N ARG A 29 -10.254 1.428 2.277 1.00 13.50 N ATOM 368 CA ARG A 29 -9.922 0.017 2.373 1.00 42.21 C ATOM 369 C ARG A 29 -10.050 -0.461 3.820 1.00 34.35 C ATOM 370 O ARG A 29 -10.554 -1.555 4.074 1.00 2.41 O ATOM 371 CB ARG A 29 -8.498 -0.248 1.880 1.00 2.21 C ATOM 372 CG ARG A 29 -8.232 0.475 0.558 1.00 60.53 C ATOM 373 CD ARG A 29 -9.050 -0.143 -0.578 1.00 51.24 C ATOM 374 NE ARG A 29 -8.278 -0.099 -1.840 1.00 25.51 N ATOM 375 CZ ARG A 29 -8.265 0.954 -2.684 1.00 74.22 C ATOM 376 NH1 ARG A 29 -8.986 2.062 -2.408 1.00 24.21 N ATOM 377 NH2 ARG A 29 -7.539 0.884 -3.784 1.00 41.11 N ATOM 0 H ARG A 29 -9.450 2.052 2.208 1.00 13.50 H new ATOM 0 HA ARG A 29 -10.621 -0.532 1.742 1.00 42.21 H new ATOM 0 HB2 ARG A 29 -7.782 0.085 2.631 1.00 2.21 H new ATOM 0 HB3 ARG A 29 -8.348 -1.320 1.749 1.00 2.21 H new ATOM 0 HG2 ARG A 29 -8.483 1.531 0.660 1.00 60.53 H new ATOM 0 HG3 ARG A 29 -7.170 0.422 0.317 1.00 60.53 H new ATOM 0 HD2 ARG A 29 -9.305 -1.174 -0.334 1.00 51.24 H new ATOM 0 HD3 ARG A 29 -9.989 0.398 -0.697 1.00 51.24 H new ATOM 0 HE ARG A 29 -7.720 -0.916 -2.088 1.00 25.51 H new ATOM 0 HH11 ARG A 29 -9.546 2.107 -1.556 1.00 24.21 H new ATOM 0 HH12 ARG A 29 -8.971 2.854 -3.051 1.00 24.21 H new ATOM 0 HH21 ARG A 29 -6.999 0.043 -3.986 1.00 41.11 H new ATOM 0 HH22 ARG A 29 -7.518 1.671 -4.432 1.00 41.11 H new ATOM 390 N ILE A 30 -9.587 0.381 4.732 1.00 43.00 N ATOM 391 CA ILE A 30 -9.644 0.058 6.147 1.00 24.35 C ATOM 392 C ILE A 30 -10.954 -0.673 6.447 1.00 11.20 C ATOM 393 O ILE A 30 -10.983 -1.596 7.259 1.00 64.30 O ATOM 394 CB ILE A 30 -9.433 1.315 6.993 1.00 14.31 C ATOM 395 CG1 ILE A 30 -8.023 1.877 6.799 1.00 14.12 C ATOM 396 CG2 ILE A 30 -9.745 1.044 8.466 1.00 24.34 C ATOM 397 CD1 ILE A 30 -7.164 1.642 8.043 1.00 64.43 C ATOM 0 H ILE A 30 -9.170 1.287 4.518 1.00 43.00 H new ATOM 0 HA ILE A 30 -8.833 -0.618 6.416 1.00 24.35 H new ATOM 0 HB ILE A 30 -10.133 2.078 6.651 1.00 14.31 H new ATOM 0 HG12 ILE A 30 -7.555 1.405 5.935 1.00 14.12 H new ATOM 0 HG13 ILE A 30 -8.079 2.945 6.588 1.00 14.12 H new ATOM 0 HG21 ILE A 30 -9.587 1.954 9.045 1.00 24.34 H new ATOM 0 HG22 ILE A 30 -10.783 0.726 8.566 1.00 24.34 H new ATOM 0 HG23 ILE A 30 -9.088 0.258 8.839 1.00 24.34 H new ATOM 0 HD11 ILE A 30 -6.167 2.051 7.879 1.00 64.43 H new ATOM 0 HD12 ILE A 30 -7.622 2.136 8.900 1.00 64.43 H new ATOM 0 HD13 ILE A 30 -7.090 0.572 8.237 1.00 64.43 H new ATOM 409 N ALA A 31 -12.007 -0.232 5.775 1.00 14.52 N ATOM 410 CA ALA A 31 -13.318 -0.832 5.959 1.00 3.23 C ATOM 411 C ALA A 31 -13.167 -2.350 6.073 1.00 21.11 C ATOM 412 O ALA A 31 -13.593 -2.948 7.060 1.00 11.42 O ATOM 413 CB ALA A 31 -14.234 -0.422 4.805 1.00 40.14 C ATOM 0 H ALA A 31 -11.979 0.534 5.102 1.00 14.52 H new ATOM 0 HA ALA A 31 -13.777 -0.476 6.881 1.00 3.23 H new ATOM 0 HB1 ALA A 31 -15.217 -0.872 4.943 1.00 40.14 H new ATOM 0 HB2 ALA A 31 -14.331 0.663 4.786 1.00 40.14 H new ATOM 0 HB3 ALA A 31 -13.807 -0.765 3.862 1.00 40.14 H new ATOM 419 N GLU A 32 -12.559 -2.931 5.049 1.00 51.20 N ATOM 420 CA GLU A 32 -12.347 -4.368 5.022 1.00 43.03 C ATOM 421 C GLU A 32 -11.694 -4.833 6.325 1.00 34.02 C ATOM 422 O GLU A 32 -12.160 -5.784 6.951 1.00 25.13 O ATOM 423 CB GLU A 32 -11.504 -4.775 3.811 1.00 0.33 C ATOM 424 CG GLU A 32 -10.010 -4.661 4.120 1.00 2.42 C ATOM 425 CD GLU A 32 -9.167 -5.084 2.916 1.00 70.45 C ATOM 426 OE1 GLU A 32 -9.599 -5.937 2.125 1.00 14.35 O ATOM 427 OE2 GLU A 32 -8.025 -4.494 2.814 1.00 3.44 O ATOM 0 H GLU A 32 -12.207 -2.432 4.232 1.00 51.20 H new ATOM 0 HA GLU A 32 -13.317 -4.857 4.930 1.00 43.03 H new ATOM 0 HB2 GLU A 32 -11.743 -5.799 3.525 1.00 0.33 H new ATOM 0 HB3 GLU A 32 -11.753 -4.140 2.960 1.00 0.33 H new ATOM 0 HG2 GLU A 32 -9.769 -3.634 4.394 1.00 2.42 H new ATOM 0 HG3 GLU A 32 -9.764 -5.286 4.978 1.00 2.42 H new ATOM 435 N ALA A 33 -10.627 -4.141 6.695 1.00 12.34 N ATOM 436 CA ALA A 33 -9.906 -4.471 7.913 1.00 13.20 C ATOM 437 C ALA A 33 -10.864 -4.397 9.104 1.00 53.33 C ATOM 438 O ALA A 33 -11.220 -5.422 9.683 1.00 13.53 O ATOM 439 CB ALA A 33 -8.709 -3.531 8.069 1.00 52.15 C ATOM 0 H ALA A 33 -10.244 -3.353 6.173 1.00 12.34 H new ATOM 0 HA ALA A 33 -9.518 -5.488 7.865 1.00 13.20 H new ATOM 0 HB1 ALA A 33 -8.168 -3.779 8.983 1.00 52.15 H new ATOM 0 HB2 ALA A 33 -8.044 -3.643 7.212 1.00 52.15 H new ATOM 0 HB3 ALA A 33 -9.060 -2.501 8.123 1.00 52.15 H new ATOM 445 N MET A 34 -11.254 -3.174 9.433 1.00 33.13 N ATOM 446 CA MET A 34 -12.164 -2.953 10.544 1.00 11.24 C ATOM 447 C MET A 34 -13.425 -3.807 10.399 1.00 32.00 C ATOM 448 O MET A 34 -14.143 -4.031 11.372 1.00 30.24 O ATOM 449 CB MET A 34 -12.553 -1.474 10.600 1.00 64.04 C ATOM 450 CG MET A 34 -13.353 -1.071 9.360 1.00 54.12 C ATOM 451 SD MET A 34 -14.422 0.306 9.744 1.00 3.42 S ATOM 452 CE MET A 34 -15.644 -0.520 10.749 1.00 62.31 C ATOM 0 H MET A 34 -10.957 -2.326 8.950 1.00 33.13 H new ATOM 0 HA MET A 34 -11.658 -3.240 11.466 1.00 11.24 H new ATOM 0 HB2 MET A 34 -13.143 -1.283 11.496 1.00 64.04 H new ATOM 0 HB3 MET A 34 -11.655 -0.860 10.673 1.00 64.04 H new ATOM 0 HG2 MET A 34 -12.674 -0.800 8.551 1.00 54.12 H new ATOM 0 HG3 MET A 34 -13.946 -1.916 9.009 1.00 54.12 H new ATOM 0 HE1 MET A 34 -16.592 0.014 10.681 1.00 62.31 H new ATOM 0 HE2 MET A 34 -15.777 -1.542 10.394 1.00 62.31 H new ATOM 0 HE3 MET A 34 -15.311 -0.537 11.787 1.00 62.31 H new ATOM 462 N ALA A 35 -13.656 -4.260 9.176 1.00 74.42 N ATOM 463 CA ALA A 35 -14.818 -5.085 8.890 1.00 33.05 C ATOM 464 C ALA A 35 -14.551 -6.516 9.361 1.00 22.02 C ATOM 465 O ALA A 35 -15.405 -7.135 9.995 1.00 45.24 O ATOM 466 CB ALA A 35 -15.141 -5.013 7.397 1.00 61.34 C ATOM 0 H ALA A 35 -13.058 -4.072 8.371 1.00 74.42 H new ATOM 0 HA ALA A 35 -15.691 -4.718 9.430 1.00 33.05 H new ATOM 0 HB1 ALA A 35 -16.012 -5.632 7.183 1.00 61.34 H new ATOM 0 HB2 ALA A 35 -15.352 -3.980 7.120 1.00 61.34 H new ATOM 0 HB3 ALA A 35 -14.289 -5.376 6.822 1.00 61.34 H new