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 162:sc= -0.0542 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -9.934 3.178 4.965 1.00 72.31 N ATOM 316 CA TYR A 26 -10.600 4.020 5.944 1.00 1.01 C ATOM 317 C TYR A 26 -11.831 3.320 6.523 1.00 54.24 C ATOM 318 O TYR A 26 -12.040 3.324 7.735 1.00 65.31 O ATOM 319 CB TYR A 26 -11.048 5.272 5.188 1.00 1.40 C ATOM 320 CG TYR A 26 -12.566 5.456 5.132 1.00 23.13 C ATOM 321 CD1 TYR A 26 -13.283 5.631 6.298 1.00 30.45 C ATOM 322 CD2 TYR A 26 -13.218 5.447 3.916 1.00 22.10 C ATOM 323 CE1 TYR A 26 -14.712 5.803 6.246 1.00 3.31 C ATOM 324 CE2 TYR A 26 -14.646 5.620 3.864 1.00 74.34 C ATOM 325 CZ TYR A 26 -15.323 5.789 5.031 1.00 2.42 C ATOM 326 OH TYR A 26 -16.672 5.953 4.982 1.00 71.43 O ATOM 0 HA TYR A 26 -9.930 4.249 6.772 1.00 1.01 H new ATOM 0 HB2 TYR A 26 -10.603 6.148 5.661 1.00 1.40 H new ATOM 0 HB3 TYR A 26 -10.660 5.228 4.170 1.00 1.40 H new ATOM 0 HD1 TYR A 26 -12.773 5.639 7.250 1.00 30.45 H new ATOM 0 HD2 TYR A 26 -12.657 5.310 3.003 1.00 22.10 H new ATOM 0 HE1 TYR A 26 -15.285 5.940 7.151 1.00 3.31 H new ATOM 0 HE2 TYR A 26 -15.168 5.616 2.919 1.00 74.34 H new ATOM 0 HH TYR A 26 -16.972 5.922 4.049 1.00 71.43 H new ATOM 336 N ALA A 27 -12.616 2.737 5.628 1.00 24.33 N ATOM 337 CA ALA A 27 -13.821 2.034 6.035 1.00 41.33 C ATOM 338 C ALA A 27 -13.434 0.763 6.794 1.00 40.34 C ATOM 339 O ALA A 27 -14.266 0.164 7.473 1.00 0.32 O ATOM 340 CB ALA A 27 -14.680 1.739 4.803 1.00 1.54 C ATOM 0 H ALA A 27 -12.441 2.737 4.623 1.00 24.33 H new ATOM 0 HA ALA A 27 -14.416 2.651 6.708 1.00 41.33 H new ATOM 0 HB1 ALA A 27 -15.584 1.212 5.108 1.00 1.54 H new ATOM 0 HB2 ALA A 27 -14.953 2.676 4.317 1.00 1.54 H new ATOM 0 HB3 ALA A 27 -14.116 1.119 4.106 1.00 1.54 H new ATOM 346 N LYS A 28 -12.171 0.389 6.652 1.00 2.42 N ATOM 347 CA LYS A 28 -11.663 -0.799 7.316 1.00 74.51 C ATOM 348 C LYS A 28 -11.263 -0.446 8.750 1.00 74.32 C ATOM 349 O LYS A 28 -11.673 -1.118 9.696 1.00 41.34 O ATOM 350 CB LYS A 28 -10.533 -1.428 6.499 1.00 44.20 C ATOM 351 CG LYS A 28 -9.441 -1.987 7.413 1.00 20.25 C ATOM 352 CD LYS A 28 -8.323 -2.640 6.597 1.00 13.15 C ATOM 353 CE LYS A 28 -7.922 -3.988 7.198 1.00 24.42 C ATOM 354 NZ LYS A 28 -6.458 -4.183 7.102 1.00 24.12 N ATOM 0 H LYS A 28 -11.484 0.888 6.087 1.00 2.42 H new ATOM 0 HA LYS A 28 -12.440 -1.561 7.380 1.00 74.51 H new ATOM 0 HB2 LYS A 28 -10.933 -2.226 5.874 1.00 44.20 H new ATOM 0 HB3 LYS A 28 -10.105 -0.682 5.829 1.00 44.20 H new ATOM 0 HG2 LYS A 28 -9.028 -1.185 8.025 1.00 20.25 H new ATOM 0 HG3 LYS A 28 -9.873 -2.719 8.096 1.00 20.25 H new ATOM 0 HD2 LYS A 28 -8.653 -2.780 5.568 1.00 13.15 H new ATOM 0 HD3 LYS A 28 -7.457 -1.979 6.566 1.00 13.15 H new ATOM 0 HE2 LYS A 28 -8.233 -4.035 8.242 1.00 24.42 H new ATOM 0 HE3 LYS A 28 -8.437 -4.794 6.675 1.00 24.42 H new ATOM 0 HZ1 LYS A 28 -6.203 -5.103 7.514 1.00 24.12 H new ATOM 0 HZ2 LYS A 28 -6.169 -4.159 6.103 1.00 24.12 H new ATOM 0 HZ3 LYS A 28 -5.972 -3.424 7.621 1.00 24.12 H new ATOM 367 N ARG A 29 -10.468 0.607 8.866 1.00 51.01 N ATOM 368 CA ARG A 29 -10.008 1.058 10.169 1.00 72.45 C ATOM 369 C ARG A 29 -11.187 1.565 11.001 1.00 0.42 C ATOM 370 O ARG A 29 -11.269 1.294 12.198 1.00 24.12 O ATOM 371 CB ARG A 29 -8.972 2.174 10.031 1.00 45.34 C ATOM 372 CG ARG A 29 -7.974 1.861 8.913 1.00 10.53 C ATOM 373 CD ARG A 29 -6.692 2.681 9.078 1.00 71.54 C ATOM 374 NE ARG A 29 -6.869 4.022 8.479 1.00 44.33 N ATOM 375 CZ ARG A 29 -6.022 5.056 8.675 1.00 75.14 C ATOM 376 NH1 ARG A 29 -4.932 4.910 9.457 1.00 61.22 N ATOM 377 NH2 ARG A 29 -6.278 6.211 8.090 1.00 44.51 N ATOM 0 H ARG A 29 -10.130 1.161 8.079 1.00 51.01 H new ATOM 0 HA ARG A 29 -9.544 0.208 10.670 1.00 72.45 H new ATOM 0 HB2 ARG A 29 -9.475 3.118 9.821 1.00 45.34 H new ATOM 0 HB3 ARG A 29 -8.440 2.300 10.974 1.00 45.34 H new ATOM 0 HG2 ARG A 29 -7.734 0.798 8.922 1.00 10.53 H new ATOM 0 HG3 ARG A 29 -8.427 2.077 7.945 1.00 10.53 H new ATOM 0 HD2 ARG A 29 -6.445 2.776 10.135 1.00 71.54 H new ATOM 0 HD3 ARG A 29 -5.858 2.167 8.600 1.00 71.54 H new ATOM 0 HE ARG A 29 -7.681 4.175 7.881 1.00 44.33 H new ATOM 0 HH11 ARG A 29 -4.742 4.014 9.905 1.00 61.22 H new ATOM 0 HH12 ARG A 29 -4.298 5.696 9.600 1.00 61.22 H new ATOM 0 HH21 ARG A 29 -7.105 6.312 7.501 1.00 44.51 H new ATOM 0 HH22 ARG A 29 -5.649 7.002 8.227 1.00 44.51 H new ATOM 390 N ILE A 30 -12.071 2.293 10.335 1.00 41.41 N ATOM 391 CA ILE A 30 -13.241 2.842 10.999 1.00 75.44 C ATOM 392 C ILE A 30 -13.753 1.837 12.034 1.00 44.54 C ATOM 393 O ILE A 30 -13.894 2.170 13.209 1.00 23.04 O ATOM 394 CB ILE A 30 -14.296 3.255 9.970 1.00 0.20 C ATOM 395 CG1 ILE A 30 -13.842 4.488 9.185 1.00 73.42 C ATOM 396 CG2 ILE A 30 -15.657 3.469 10.636 1.00 70.34 C ATOM 397 CD1 ILE A 30 -14.644 5.725 9.595 1.00 24.32 C ATOM 0 H ILE A 30 -12.001 2.516 9.342 1.00 41.41 H new ATOM 0 HA ILE A 30 -12.981 3.753 11.539 1.00 75.44 H new ATOM 0 HB ILE A 30 -14.412 2.441 9.254 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -12.781 4.664 9.359 1.00 73.42 H new ATOM 0 HG13 ILE A 30 -13.964 4.309 8.117 1.00 73.42 H new ATOM 0 HG21 ILE A 30 -16.389 3.762 9.883 1.00 70.34 H new ATOM 0 HG22 ILE A 30 -15.978 2.543 11.113 1.00 70.34 H new ATOM 0 HG23 ILE A 30 -15.575 4.255 11.387 1.00 70.34 H new ATOM 0 HD11 ILE A 30 -14.302 6.587 9.022 1.00 24.32 H new ATOM 0 HD12 ILE A 30 -15.702 5.555 9.397 1.00 24.32 H new ATOM 0 HD13 ILE A 30 -14.500 5.916 10.659 1.00 24.32 H new ATOM 409 N ALA A 31 -14.016 0.629 11.559 1.00 71.03 N ATOM 410 CA ALA A 31 -14.508 -0.426 12.428 1.00 15.13 C ATOM 411 C ALA A 31 -13.649 -0.481 13.693 1.00 62.43 C ATOM 412 O ALA A 31 -14.171 -0.436 14.805 1.00 33.43 O ATOM 413 CB ALA A 31 -14.514 -1.754 11.668 1.00 43.40 C ATOM 0 H ALA A 31 -13.898 0.357 10.583 1.00 71.03 H new ATOM 0 HA ALA A 31 -15.534 -0.223 12.735 1.00 15.13 H new ATOM 0 HB1 ALA A 31 -14.883 -2.545 12.321 1.00 43.40 H new ATOM 0 HB2 ALA A 31 -15.162 -1.671 10.796 1.00 43.40 H new ATOM 0 HB3 ALA A 31 -13.501 -1.993 11.345 1.00 43.40 H new ATOM 419 N GLU A 32 -12.345 -0.578 13.479 1.00 22.34 N ATOM 420 CA GLU A 32 -11.408 -0.640 14.588 1.00 23.41 C ATOM 421 C GLU A 32 -11.701 0.474 15.595 1.00 75.15 C ATOM 422 O GLU A 32 -11.919 0.207 16.775 1.00 2.15 O ATOM 423 CB GLU A 32 -9.963 -0.563 14.090 1.00 12.51 C ATOM 424 CG GLU A 32 -9.681 -1.651 13.053 1.00 74.24 C ATOM 425 CD GLU A 32 -8.298 -2.269 13.268 1.00 51.21 C ATOM 426 OE1 GLU A 32 -7.338 -1.895 12.578 1.00 72.13 O ATOM 427 OE2 GLU A 32 -8.240 -3.167 14.192 1.00 60.33 O ATOM 0 H GLU A 32 -11.915 -0.615 12.555 1.00 22.34 H new ATOM 0 HA GLU A 32 -11.534 -1.599 15.091 1.00 23.41 H new ATOM 0 HB2 GLU A 32 -9.777 0.418 13.653 1.00 12.51 H new ATOM 0 HB3 GLU A 32 -9.279 -0.672 14.931 1.00 12.51 H new ATOM 0 HG2 GLU A 32 -10.444 -2.427 13.118 1.00 74.24 H new ATOM 0 HG3 GLU A 32 -9.742 -1.227 12.051 1.00 74.24 H new ATOM 435 N ALA A 33 -11.699 1.699 15.090 1.00 4.02 N ATOM 436 CA ALA A 33 -11.962 2.855 15.930 1.00 31.14 C ATOM 437 C ALA A 33 -13.262 2.631 16.706 1.00 70.34 C ATOM 438 O ALA A 33 -13.282 2.724 17.932 1.00 65.31 O ATOM 439 CB ALA A 33 -12.010 4.115 15.065 1.00 45.45 C ATOM 0 H ALA A 33 -11.519 1.916 14.110 1.00 4.02 H new ATOM 0 HA ALA A 33 -11.162 2.990 16.658 1.00 31.14 H new ATOM 0 HB1 ALA A 33 -12.207 4.982 15.696 1.00 45.45 H new ATOM 0 HB2 ALA A 33 -11.054 4.245 14.558 1.00 45.45 H new ATOM 0 HB3 ALA A 33 -12.803 4.017 14.324 1.00 45.45 H new ATOM 445 N MET A 34 -14.317 2.340 15.958 1.00 24.31 N ATOM 446 CA MET A 34 -15.618 2.102 16.560 1.00 64.42 C ATOM 447 C MET A 34 -15.578 0.886 17.489 1.00 40.43 C ATOM 448 O MET A 34 -16.510 0.658 18.258 1.00 10.12 O ATOM 449 CB MET A 34 -16.654 1.869 15.459 1.00 15.41 C ATOM 450 CG MET A 34 -16.791 3.104 14.565 1.00 31.24 C ATOM 451 SD MET A 34 -18.168 4.102 15.109 1.00 25.21 S ATOM 452 CE MET A 34 -17.292 5.384 15.990 1.00 60.11 C ATOM 0 H MET A 34 -14.297 2.264 14.941 1.00 24.31 H new ATOM 0 HA MET A 34 -15.891 2.977 17.149 1.00 64.42 H new ATOM 0 HB2 MET A 34 -16.362 1.009 14.856 1.00 15.41 H new ATOM 0 HB3 MET A 34 -17.619 1.631 15.907 1.00 15.41 H new ATOM 0 HG2 MET A 34 -15.872 3.689 14.596 1.00 31.24 H new ATOM 0 HG3 MET A 34 -16.939 2.799 13.529 1.00 31.24 H new ATOM 0 HE1 MET A 34 -17.945 6.247 16.120 1.00 60.11 H new ATOM 0 HE2 MET A 34 -16.986 5.010 16.967 1.00 60.11 H new ATOM 0 HE3 MET A 34 -16.410 5.678 15.422 1.00 60.11 H new ATOM 462 N ALA A 35 -14.489 0.139 17.386 1.00 31.42 N ATOM 463 CA ALA A 35 -14.316 -1.048 18.208 1.00 42.55 C ATOM 464 C ALA A 35 -13.709 -0.646 19.553 1.00 23.34 C ATOM 465 O ALA A 35 -14.303 -0.887 20.603 1.00 53.30 O ATOM 466 CB ALA A 35 -13.453 -2.065 17.459 1.00 60.41 C ATOM 0 H ALA A 35 -13.718 0.332 16.747 1.00 31.42 H new ATOM 0 HA ALA A 35 -15.277 -1.521 18.408 1.00 42.55 H new ATOM 0 HB1 ALA A 35 -13.323 -2.955 18.075 1.00 60.41 H new ATOM 0 HB2 ALA A 35 -13.942 -2.339 16.524 1.00 60.41 H new ATOM 0 HB3 ALA A 35 -12.478 -1.627 17.244 1.00 60.41 H new