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 -11.508 6.434 1.373 1.00 0.54 N ATOM 316 CA TYR A 26 -11.030 6.327 2.741 1.00 33.54 C ATOM 317 C TYR A 26 -11.717 5.171 3.472 1.00 24.32 C ATOM 318 O TYR A 26 -11.084 4.464 4.255 1.00 20.31 O ATOM 319 CB TYR A 26 -11.408 7.642 3.425 1.00 42.20 C ATOM 320 CG TYR A 26 -12.478 7.496 4.509 1.00 61.24 C ATOM 321 CD1 TYR A 26 -12.221 6.740 5.634 1.00 32.43 C ATOM 322 CD2 TYR A 26 -13.700 8.120 4.360 1.00 21.25 C ATOM 323 CE1 TYR A 26 -13.228 6.602 6.654 1.00 33.22 C ATOM 324 CE2 TYR A 26 -14.707 7.982 5.380 1.00 30.14 C ATOM 325 CZ TYR A 26 -14.422 7.230 6.477 1.00 65.21 C ATOM 326 OH TYR A 26 -15.373 7.100 7.440 1.00 23.42 O ATOM 0 HA TYR A 26 -9.956 6.140 2.759 1.00 33.54 H new ATOM 0 HB2 TYR A 26 -10.513 8.079 3.869 1.00 42.20 H new ATOM 0 HB3 TYR A 26 -11.764 8.343 2.670 1.00 42.20 H new ATOM 0 HD1 TYR A 26 -11.265 6.252 5.750 1.00 32.43 H new ATOM 0 HD2 TYR A 26 -13.901 8.711 3.479 1.00 21.25 H new ATOM 0 HE1 TYR A 26 -13.040 6.013 7.540 1.00 33.22 H new ATOM 0 HE2 TYR A 26 -15.667 8.465 5.276 1.00 30.14 H new ATOM 0 HH TYR A 26 -16.173 7.603 7.180 1.00 23.42 H new ATOM 336 N ALA A 27 -13.002 5.014 3.191 1.00 43.45 N ATOM 337 CA ALA A 27 -13.781 3.956 3.811 1.00 3.53 C ATOM 338 C ALA A 27 -13.269 2.599 3.324 1.00 1.33 C ATOM 339 O ALA A 27 -12.714 1.826 4.103 1.00 64.42 O ATOM 340 CB ALA A 27 -15.264 4.166 3.501 1.00 33.42 C ATOM 0 H ALA A 27 -13.524 5.603 2.541 1.00 43.45 H new ATOM 0 HA ALA A 27 -13.668 3.980 4.895 1.00 3.53 H new ATOM 0 HB1 ALA A 27 -15.849 3.372 3.966 1.00 33.42 H new ATOM 0 HB2 ALA A 27 -15.585 5.131 3.894 1.00 33.42 H new ATOM 0 HB3 ALA A 27 -15.417 4.145 2.422 1.00 33.42 H new ATOM 346 N LYS A 28 -13.474 2.352 2.039 1.00 32.10 N ATOM 347 CA LYS A 28 -13.040 1.102 1.439 1.00 34.40 C ATOM 348 C LYS A 28 -11.670 0.719 2.002 1.00 41.44 C ATOM 349 O LYS A 28 -11.429 -0.443 2.324 1.00 73.25 O ATOM 350 CB LYS A 28 -13.073 1.200 -0.087 1.00 41.25 C ATOM 351 CG LYS A 28 -11.940 2.090 -0.604 1.00 20.34 C ATOM 352 CD LYS A 28 -11.916 2.114 -2.133 1.00 42.32 C ATOM 353 CE LYS A 28 -10.628 1.488 -2.671 1.00 61.23 C ATOM 354 NZ LYS A 28 -10.775 1.152 -4.105 1.00 43.03 N ATOM 0 H LYS A 28 -13.935 2.996 1.396 1.00 32.10 H new ATOM 0 HA LYS A 28 -13.727 0.297 1.698 1.00 34.40 H new ATOM 0 HB2 LYS A 28 -12.985 0.204 -0.521 1.00 41.25 H new ATOM 0 HB3 LYS A 28 -14.033 1.604 -0.408 1.00 41.25 H new ATOM 0 HG2 LYS A 28 -12.066 3.103 -0.223 1.00 20.34 H new ATOM 0 HG3 LYS A 28 -10.985 1.724 -0.227 1.00 20.34 H new ATOM 0 HD2 LYS A 28 -12.778 1.572 -2.522 1.00 42.32 H new ATOM 0 HD3 LYS A 28 -12.000 3.142 -2.485 1.00 42.32 H new ATOM 0 HE2 LYS A 28 -9.797 2.180 -2.537 1.00 61.23 H new ATOM 0 HE3 LYS A 28 -10.389 0.589 -2.103 1.00 61.23 H new ATOM 0 HZ1 LYS A 28 -9.892 0.728 -4.455 1.00 43.03 H new ATOM 0 HZ2 LYS A 28 -11.555 0.475 -4.225 1.00 43.03 H new ATOM 0 HZ3 LYS A 28 -10.981 2.017 -4.645 1.00 43.03 H new ATOM 367 N ARG A 29 -10.807 1.720 2.103 1.00 74.11 N ATOM 368 CA ARG A 29 -9.467 1.503 2.621 1.00 13.20 C ATOM 369 C ARG A 29 -9.527 1.109 4.098 1.00 24.31 C ATOM 370 O ARG A 29 -8.941 0.104 4.500 1.00 54.30 O ATOM 371 CB ARG A 29 -8.608 2.760 2.470 1.00 15.41 C ATOM 372 CG ARG A 29 -7.404 2.718 3.413 1.00 61.15 C ATOM 373 CD ARG A 29 -6.485 1.542 3.076 1.00 73.44 C ATOM 374 NE ARG A 29 -5.797 1.071 4.298 1.00 23.21 N ATOM 375 CZ ARG A 29 -4.923 0.042 4.326 1.00 2.20 C ATOM 376 NH1 ARG A 29 -4.623 -0.633 3.196 1.00 31.12 N ATOM 377 NH2 ARG A 29 -4.366 -0.293 5.475 1.00 61.42 N ATOM 0 H ARG A 29 -11.010 2.683 1.835 1.00 74.11 H new ATOM 0 HA ARG A 29 -9.015 0.696 2.044 1.00 13.20 H new ATOM 0 HB2 ARG A 29 -8.264 2.848 1.439 1.00 15.41 H new ATOM 0 HB3 ARG A 29 -9.210 3.644 2.682 1.00 15.41 H new ATOM 0 HG2 ARG A 29 -6.847 3.652 3.340 1.00 61.15 H new ATOM 0 HG3 ARG A 29 -7.748 2.632 4.444 1.00 61.15 H new ATOM 0 HD2 ARG A 29 -7.066 0.729 2.640 1.00 73.44 H new ATOM 0 HD3 ARG A 29 -5.751 1.846 2.330 1.00 73.44 H new ATOM 0 HE ARG A 29 -5.995 1.554 5.174 1.00 23.21 H new ATOM 0 HH11 ARG A 29 -5.058 -0.367 2.312 1.00 31.12 H new ATOM 0 HH12 ARG A 29 -3.962 -1.409 3.226 1.00 31.12 H new ATOM 0 HH21 ARG A 29 -4.598 0.223 6.324 1.00 61.42 H new ATOM 0 HH22 ARG A 29 -3.704 -1.068 5.514 1.00 61.42 H new ATOM 390 N ILE A 30 -10.239 1.920 4.866 1.00 2.02 N ATOM 391 CA ILE A 30 -10.382 1.668 6.290 1.00 12.31 C ATOM 392 C ILE A 30 -10.506 0.162 6.527 1.00 21.14 C ATOM 393 O ILE A 30 -9.723 -0.418 7.278 1.00 62.22 O ATOM 394 CB ILE A 30 -11.547 2.479 6.863 1.00 64.21 C ATOM 395 CG1 ILE A 30 -11.252 3.979 6.804 1.00 50.14 C ATOM 396 CG2 ILE A 30 -11.890 2.018 8.281 1.00 75.23 C ATOM 397 CD1 ILE A 30 -11.175 4.579 8.209 1.00 24.41 C ATOM 0 H ILE A 30 -10.723 2.752 4.529 1.00 2.02 H new ATOM 0 HA ILE A 30 -9.495 2.004 6.827 1.00 12.31 H new ATOM 0 HB ILE A 30 -12.426 2.299 6.244 1.00 64.21 H new ATOM 0 HG12 ILE A 30 -10.311 4.148 6.281 1.00 50.14 H new ATOM 0 HG13 ILE A 30 -12.030 4.484 6.231 1.00 50.14 H new ATOM 0 HG21 ILE A 30 -12.721 2.610 8.665 1.00 75.23 H new ATOM 0 HG22 ILE A 30 -12.172 0.965 8.263 1.00 75.23 H new ATOM 0 HG23 ILE A 30 -11.022 2.150 8.926 1.00 75.23 H new ATOM 0 HD11 ILE A 30 -10.964 5.646 8.138 1.00 24.41 H new ATOM 0 HD12 ILE A 30 -12.126 4.430 8.721 1.00 24.41 H new ATOM 0 HD13 ILE A 30 -10.380 4.089 8.771 1.00 24.41 H new ATOM 409 N ALA A 31 -11.496 -0.428 5.874 1.00 65.44 N ATOM 410 CA ALA A 31 -11.732 -1.856 6.004 1.00 22.20 C ATOM 411 C ALA A 31 -10.394 -2.597 5.948 1.00 35.32 C ATOM 412 O ALA A 31 -10.090 -3.403 6.826 1.00 32.23 O ATOM 413 CB ALA A 31 -12.699 -2.316 4.911 1.00 11.42 C ATOM 0 H ALA A 31 -12.144 0.057 5.253 1.00 65.44 H new ATOM 0 HA ALA A 31 -12.195 -2.082 6.965 1.00 22.20 H new ATOM 0 HB1 ALA A 31 -12.876 -3.387 5.009 1.00 11.42 H new ATOM 0 HB2 ALA A 31 -13.644 -1.782 5.012 1.00 11.42 H new ATOM 0 HB3 ALA A 31 -12.267 -2.107 3.932 1.00 11.42 H new ATOM 419 N GLU A 32 -9.632 -2.298 4.907 1.00 24.12 N ATOM 420 CA GLU A 32 -8.334 -2.926 4.725 1.00 2.13 C ATOM 421 C GLU A 32 -7.502 -2.805 6.004 1.00 43.45 C ATOM 422 O GLU A 32 -7.022 -3.806 6.534 1.00 54.42 O ATOM 423 CB GLU A 32 -7.595 -2.321 3.530 1.00 4.34 C ATOM 424 CG GLU A 32 -8.421 -2.453 2.250 1.00 72.22 C ATOM 425 CD GLU A 32 -7.552 -2.923 1.082 1.00 24.40 C ATOM 426 OE1 GLU A 32 -6.689 -3.796 1.263 1.00 11.33 O ATOM 427 OE2 GLU A 32 -7.798 -2.350 -0.047 1.00 2.42 O ATOM 0 H GLU A 32 -9.888 -1.629 4.181 1.00 24.12 H new ATOM 0 HA GLU A 32 -8.490 -3.984 4.515 1.00 2.13 H new ATOM 0 HB2 GLU A 32 -7.383 -1.269 3.723 1.00 4.34 H new ATOM 0 HB3 GLU A 32 -6.635 -2.821 3.401 1.00 4.34 H new ATOM 0 HG2 GLU A 32 -9.235 -3.160 2.410 1.00 72.22 H new ATOM 0 HG3 GLU A 32 -8.876 -1.493 2.006 1.00 72.22 H new ATOM 435 N ALA A 33 -7.355 -1.570 6.461 1.00 15.05 N ATOM 436 CA ALA A 33 -6.590 -1.305 7.667 1.00 4.25 C ATOM 437 C ALA A 33 -7.102 -2.198 8.799 1.00 71.53 C ATOM 438 O ALA A 33 -6.323 -2.902 9.440 1.00 74.42 O ATOM 439 CB ALA A 33 -6.680 0.183 8.013 1.00 30.21 C ATOM 0 H ALA A 33 -7.753 -0.742 6.018 1.00 15.05 H new ATOM 0 HA ALA A 33 -5.537 -1.541 7.512 1.00 4.25 H new ATOM 0 HB1 ALA A 33 -6.106 0.381 8.918 1.00 30.21 H new ATOM 0 HB2 ALA A 33 -6.276 0.773 7.190 1.00 30.21 H new ATOM 0 HB3 ALA A 33 -7.722 0.456 8.177 1.00 30.21 H new ATOM 445 N MET A 34 -8.409 -2.141 9.009 1.00 21.03 N ATOM 446 CA MET A 34 -9.035 -2.936 10.052 1.00 64.40 C ATOM 447 C MET A 34 -8.846 -4.432 9.789 1.00 42.23 C ATOM 448 O MET A 34 -9.098 -5.257 10.665 1.00 11.35 O ATOM 449 CB MET A 34 -10.529 -2.613 10.113 1.00 22.43 C ATOM 450 CG MET A 34 -10.759 -1.163 10.544 1.00 30.54 C ATOM 451 SD MET A 34 -11.090 -1.093 12.297 1.00 1.10 S ATOM 452 CE MET A 34 -12.402 0.117 12.316 1.00 32.13 C ATOM 0 H MET A 34 -9.052 -1.557 8.475 1.00 21.03 H new ATOM 0 HA MET A 34 -8.562 -2.691 11.003 1.00 64.40 H new ATOM 0 HB2 MET A 34 -10.981 -2.782 9.136 1.00 22.43 H new ATOM 0 HB3 MET A 34 -11.022 -3.287 10.813 1.00 22.43 H new ATOM 0 HG2 MET A 34 -9.882 -0.561 10.307 1.00 30.54 H new ATOM 0 HG3 MET A 34 -11.596 -0.739 9.990 1.00 30.54 H new ATOM 0 HE1 MET A 34 -12.730 0.282 13.342 1.00 32.13 H new ATOM 0 HE2 MET A 34 -12.038 1.055 11.896 1.00 32.13 H new ATOM 0 HE3 MET A 34 -13.240 -0.246 11.721 1.00 32.13 H new ATOM 462 N ALA A 35 -8.403 -4.736 8.577 1.00 14.44 N ATOM 463 CA ALA A 35 -8.178 -6.117 8.188 1.00 62.13 C ATOM 464 C ALA A 35 -6.674 -6.398 8.170 1.00 70.42 C ATOM 465 O ALA A 35 -6.085 -6.578 7.105 1.00 72.40 O ATOM 466 CB ALA A 35 -8.836 -6.379 6.832 1.00 72.23 C ATOM 0 H ALA A 35 -8.194 -4.049 7.852 1.00 14.44 H new ATOM 0 HA ALA A 35 -8.632 -6.798 8.908 1.00 62.13 H new ATOM 0 HB1 ALA A 35 -8.667 -7.415 6.540 1.00 72.23 H new ATOM 0 HB2 ALA A 35 -9.907 -6.193 6.905 1.00 72.23 H new ATOM 0 HB3 ALA A 35 -8.403 -5.716 6.083 1.00 72.23 H new