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 -10.563 1.744 2.352 1.00 72.24 N ATOM 316 CA TYR A 26 -11.510 1.772 3.453 1.00 20.05 C ATOM 317 C TYR A 26 -11.296 0.582 4.391 1.00 72.43 C ATOM 318 O TYR A 26 -11.228 0.749 5.607 1.00 4.33 O ATOM 319 CB TYR A 26 -12.898 1.664 2.820 1.00 72.24 C ATOM 320 CG TYR A 26 -13.672 0.408 3.226 1.00 64.10 C ATOM 321 CD1 TYR A 26 -14.015 0.206 4.547 1.00 1.24 C ATOM 322 CD2 TYR A 26 -14.026 -0.524 2.271 1.00 12.50 C ATOM 323 CE1 TYR A 26 -14.743 -0.976 4.930 1.00 42.12 C ATOM 324 CE2 TYR A 26 -14.754 -1.706 2.654 1.00 51.45 C ATOM 325 CZ TYR A 26 -15.077 -1.873 3.964 1.00 25.51 C ATOM 326 OH TYR A 26 -15.764 -2.990 4.325 1.00 11.13 O ATOM 0 HA TYR A 26 -11.388 2.683 4.040 1.00 20.05 H new ATOM 0 HB2 TYR A 26 -13.481 2.543 3.096 1.00 72.24 H new ATOM 0 HB3 TYR A 26 -12.793 1.679 1.735 1.00 72.24 H new ATOM 0 HD1 TYR A 26 -13.737 0.935 5.294 1.00 1.24 H new ATOM 0 HD2 TYR A 26 -13.757 -0.367 1.237 1.00 12.50 H new ATOM 0 HE1 TYR A 26 -15.017 -1.146 5.961 1.00 42.12 H new ATOM 0 HE2 TYR A 26 -15.037 -2.443 1.917 1.00 51.45 H new ATOM 0 HH TYR A 26 -15.935 -3.540 3.532 1.00 11.13 H new ATOM 336 N ALA A 27 -11.197 -0.594 3.788 1.00 22.45 N ATOM 337 CA ALA A 27 -10.992 -1.812 4.554 1.00 32.30 C ATOM 338 C ALA A 27 -9.574 -1.817 5.128 1.00 42.24 C ATOM 339 O ALA A 27 -9.226 -2.686 5.925 1.00 23.02 O ATOM 340 CB ALA A 27 -11.265 -3.027 3.664 1.00 12.33 C ATOM 0 H ALA A 27 -11.255 -0.729 2.779 1.00 22.45 H new ATOM 0 HA ALA A 27 -11.687 -1.859 5.393 1.00 32.30 H new ATOM 0 HB1 ALA A 27 -11.111 -3.941 4.238 1.00 12.33 H new ATOM 0 HB2 ALA A 27 -12.294 -2.992 3.306 1.00 12.33 H new ATOM 0 HB3 ALA A 27 -10.584 -3.015 2.813 1.00 12.33 H new ATOM 346 N LYS A 28 -8.793 -0.836 4.699 1.00 54.31 N ATOM 347 CA LYS A 28 -7.421 -0.716 5.160 1.00 44.42 C ATOM 348 C LYS A 28 -7.390 0.107 6.449 1.00 13.43 C ATOM 349 O LYS A 28 -6.707 -0.255 7.405 1.00 24.13 O ATOM 350 CB LYS A 28 -6.530 -0.153 4.050 1.00 31.01 C ATOM 351 CG LYS A 28 -6.683 1.366 3.942 1.00 63.54 C ATOM 352 CD LYS A 28 -5.833 1.922 2.797 1.00 72.51 C ATOM 353 CE LYS A 28 -4.382 2.121 3.238 1.00 0.32 C ATOM 354 NZ LYS A 28 -3.454 1.521 2.254 1.00 23.11 N ATOM 0 H LYS A 28 -9.085 -0.117 4.037 1.00 54.31 H new ATOM 0 HA LYS A 28 -7.013 -1.698 5.398 1.00 44.42 H new ATOM 0 HB2 LYS A 28 -5.489 -0.404 4.252 1.00 31.01 H new ATOM 0 HB3 LYS A 28 -6.791 -0.617 3.099 1.00 31.01 H new ATOM 0 HG2 LYS A 28 -7.731 1.619 3.778 1.00 63.54 H new ATOM 0 HG3 LYS A 28 -6.385 1.833 4.881 1.00 63.54 H new ATOM 0 HD2 LYS A 28 -5.868 1.239 1.948 1.00 72.51 H new ATOM 0 HD3 LYS A 28 -6.248 2.872 2.459 1.00 72.51 H new ATOM 0 HE2 LYS A 28 -4.171 3.185 3.344 1.00 0.32 H new ATOM 0 HE3 LYS A 28 -4.228 1.666 4.217 1.00 0.32 H new ATOM 0 HZ1 LYS A 28 -2.473 1.665 2.569 1.00 23.11 H new ATOM 0 HZ2 LYS A 28 -3.645 0.502 2.173 1.00 23.11 H new ATOM 0 HZ3 LYS A 28 -3.590 1.974 1.328 1.00 23.11 H new ATOM 367 N ARG A 29 -8.140 1.200 6.434 1.00 21.31 N ATOM 368 CA ARG A 29 -8.208 2.077 7.590 1.00 5.23 C ATOM 369 C ARG A 29 -9.062 1.442 8.689 1.00 11.32 C ATOM 370 O ARG A 29 -8.711 1.503 9.866 1.00 20.25 O ATOM 371 CB ARG A 29 -8.799 3.437 7.216 1.00 51.44 C ATOM 372 CG ARG A 29 -8.223 3.939 5.890 1.00 10.50 C ATOM 373 CD ARG A 29 -8.481 5.437 5.712 1.00 12.12 C ATOM 374 NE ARG A 29 -8.089 5.860 4.349 1.00 21.12 N ATOM 375 CZ ARG A 29 -8.265 7.107 3.864 1.00 53.15 C ATOM 376 NH1 ARG A 29 -8.830 8.066 4.627 1.00 12.33 N ATOM 377 NH2 ARG A 29 -7.877 7.375 2.630 1.00 33.55 N ATOM 0 H ARG A 29 -8.706 1.498 5.639 1.00 21.31 H new ATOM 0 HA ARG A 29 -7.191 2.224 7.955 1.00 5.23 H new ATOM 0 HB2 ARG A 29 -9.883 3.358 7.139 1.00 51.44 H new ATOM 0 HB3 ARG A 29 -8.588 4.159 8.005 1.00 51.44 H new ATOM 0 HG2 ARG A 29 -7.151 3.745 5.858 1.00 10.50 H new ATOM 0 HG3 ARG A 29 -8.671 3.388 5.063 1.00 10.50 H new ATOM 0 HD2 ARG A 29 -9.536 5.655 5.880 1.00 12.12 H new ATOM 0 HD3 ARG A 29 -7.916 6.002 6.454 1.00 12.12 H new ATOM 0 HE ARG A 29 -7.659 5.166 3.738 1.00 21.12 H new ATOM 0 HH11 ARG A 29 -9.128 7.851 5.579 1.00 12.33 H new ATOM 0 HH12 ARG A 29 -8.959 9.006 4.252 1.00 12.33 H new ATOM 0 HH21 ARG A 29 -7.452 6.645 2.059 1.00 33.55 H new ATOM 0 HH22 ARG A 29 -8.003 8.312 2.248 1.00 33.55 H new ATOM 390 N ILE A 30 -10.168 0.848 8.265 1.00 22.25 N ATOM 391 CA ILE A 30 -11.075 0.202 9.199 1.00 53.41 C ATOM 392 C ILE A 30 -10.264 -0.482 10.301 1.00 34.02 C ATOM 393 O ILE A 30 -10.706 -0.557 11.447 1.00 55.24 O ATOM 394 CB ILE A 30 -12.024 -0.741 8.458 1.00 75.24 C ATOM 395 CG1 ILE A 30 -12.946 0.037 7.516 1.00 60.42 C ATOM 396 CG2 ILE A 30 -12.811 -1.611 9.440 1.00 12.24 C ATOM 397 CD1 ILE A 30 -14.396 -0.015 8.001 1.00 0.24 C ATOM 0 H ILE A 30 -10.457 0.800 7.288 1.00 22.25 H new ATOM 0 HA ILE A 30 -11.712 0.941 9.685 1.00 53.41 H new ATOM 0 HB ILE A 30 -11.425 -1.412 7.842 1.00 75.24 H new ATOM 0 HG12 ILE A 30 -12.617 1.074 7.454 1.00 60.42 H new ATOM 0 HG13 ILE A 30 -12.880 -0.379 6.511 1.00 60.42 H new ATOM 0 HG21 ILE A 30 -13.478 -2.272 8.887 1.00 12.24 H new ATOM 0 HG22 ILE A 30 -12.118 -2.208 10.033 1.00 12.24 H new ATOM 0 HG23 ILE A 30 -13.398 -0.974 10.101 1.00 12.24 H new ATOM 0 HD11 ILE A 30 -15.030 0.546 7.314 1.00 0.24 H new ATOM 0 HD12 ILE A 30 -14.730 -1.052 8.039 1.00 0.24 H new ATOM 0 HD13 ILE A 30 -14.463 0.424 8.996 1.00 0.24 H new ATOM 409 N ALA A 31 -9.092 -0.964 9.916 1.00 21.34 N ATOM 410 CA ALA A 31 -8.215 -1.640 10.858 1.00 72.03 C ATOM 411 C ALA A 31 -8.058 -0.777 12.112 1.00 74.35 C ATOM 412 O ALA A 31 -8.360 -1.223 13.218 1.00 53.14 O ATOM 413 CB ALA A 31 -6.874 -1.938 10.184 1.00 55.25 C ATOM 0 H ALA A 31 -8.729 -0.900 8.965 1.00 21.34 H new ATOM 0 HA ALA A 31 -8.644 -2.593 11.165 1.00 72.03 H new ATOM 0 HB1 ALA A 31 -6.216 -2.445 10.890 1.00 55.25 H new ATOM 0 HB2 ALA A 31 -7.037 -2.578 9.317 1.00 55.25 H new ATOM 0 HB3 ALA A 31 -6.412 -1.004 9.864 1.00 55.25 H new ATOM 419 N GLU A 32 -7.587 0.442 11.897 1.00 64.11 N ATOM 420 CA GLU A 32 -7.386 1.371 12.996 1.00 51.11 C ATOM 421 C GLU A 32 -8.697 1.585 13.756 1.00 43.11 C ATOM 422 O GLU A 32 -8.730 1.489 14.982 1.00 53.23 O ATOM 423 CB GLU A 32 -6.820 2.701 12.493 1.00 32.35 C ATOM 424 CG GLU A 32 -7.943 3.647 12.063 1.00 60.21 C ATOM 425 CD GLU A 32 -7.378 4.985 11.583 1.00 12.41 C ATOM 426 OE1 GLU A 32 -7.439 5.983 12.317 1.00 34.12 O ATOM 427 OE2 GLU A 32 -6.860 4.967 10.402 1.00 72.41 O ATOM 0 H GLU A 32 -7.339 0.808 10.978 1.00 64.11 H new ATOM 0 HA GLU A 32 -6.657 0.940 13.682 1.00 51.11 H new ATOM 0 HB2 GLU A 32 -6.227 3.168 13.279 1.00 32.35 H new ATOM 0 HB3 GLU A 32 -6.150 2.521 11.653 1.00 32.35 H new ATOM 0 HG2 GLU A 32 -8.526 3.187 11.265 1.00 60.21 H new ATOM 0 HG3 GLU A 32 -8.623 3.814 12.898 1.00 60.21 H new ATOM 435 N ALA A 33 -9.744 1.871 12.996 1.00 10.15 N ATOM 436 CA ALA A 33 -11.054 2.099 13.583 1.00 3.50 C ATOM 437 C ALA A 33 -11.356 0.990 14.593 1.00 51.35 C ATOM 438 O ALA A 33 -11.451 1.246 15.792 1.00 43.52 O ATOM 439 CB ALA A 33 -12.103 2.180 12.473 1.00 75.41 C ATOM 0 H ALA A 33 -9.712 1.950 11.980 1.00 10.15 H new ATOM 0 HA ALA A 33 -11.075 3.047 14.120 1.00 3.50 H new ATOM 0 HB1 ALA A 33 -13.086 2.351 12.913 1.00 75.41 H new ATOM 0 HB2 ALA A 33 -11.858 3.002 11.801 1.00 75.41 H new ATOM 0 HB3 ALA A 33 -12.114 1.245 11.914 1.00 75.41 H new ATOM 445 N MET A 34 -11.499 -0.219 14.070 1.00 54.32 N ATOM 446 CA MET A 34 -11.789 -1.368 14.910 1.00 11.14 C ATOM 447 C MET A 34 -10.696 -1.568 15.962 1.00 43.21 C ATOM 448 O MET A 34 -10.885 -2.307 16.926 1.00 22.25 O ATOM 449 CB MET A 34 -11.897 -2.622 14.041 1.00 30.30 C ATOM 450 CG MET A 34 -12.957 -2.445 12.952 1.00 11.01 C ATOM 451 SD MET A 34 -14.515 -1.975 13.687 1.00 65.31 S ATOM 452 CE MET A 34 -15.477 -3.437 13.335 1.00 24.14 C ATOM 0 H MET A 34 -11.419 -0.428 13.075 1.00 54.32 H new ATOM 0 HA MET A 34 -12.733 -1.189 15.424 1.00 11.14 H new ATOM 0 HB2 MET A 34 -10.931 -2.835 13.582 1.00 30.30 H new ATOM 0 HB3 MET A 34 -12.150 -3.480 14.664 1.00 30.30 H new ATOM 0 HG2 MET A 34 -12.636 -1.683 12.241 1.00 11.01 H new ATOM 0 HG3 MET A 34 -13.075 -3.373 12.393 1.00 11.01 H new ATOM 0 HE1 MET A 34 -16.486 -3.312 13.728 1.00 24.14 H new ATOM 0 HE2 MET A 34 -15.524 -3.591 12.257 1.00 24.14 H new ATOM 0 HE3 MET A 34 -15.009 -4.302 13.805 1.00 24.14 H new ATOM 462 N ALA A 35 -9.576 -0.896 15.740 1.00 42.32 N ATOM 463 CA ALA A 35 -8.452 -0.990 16.656 1.00 20.21 C ATOM 464 C ALA A 35 -8.561 0.118 17.706 1.00 60.51 C ATOM 465 O ALA A 35 -8.911 1.252 17.383 1.00 63.42 O ATOM 466 CB ALA A 35 -7.143 -0.919 15.867 1.00 22.45 C ATOM 0 H ALA A 35 -9.423 -0.284 14.939 1.00 42.32 H new ATOM 0 HA ALA A 35 -8.464 -1.945 17.182 1.00 20.21 H new ATOM 0 HB1 ALA A 35 -6.300 -0.989 16.554 1.00 22.45 H new ATOM 0 HB2 ALA A 35 -7.102 -1.744 15.156 1.00 22.45 H new ATOM 0 HB3 ALA A 35 -7.094 0.027 15.328 1.00 22.45 H new