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 -179:sc= 0 (180deg=-0.000877) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -7.661 4.576 0.746 1.00 32.22 N ATOM 316 CA TYR A 26 -7.924 4.623 2.174 1.00 14.34 C ATOM 317 C TYR A 26 -8.287 3.237 2.712 1.00 45.24 C ATOM 318 O TYR A 26 -7.794 2.826 3.761 1.00 63.12 O ATOM 319 CB TYR A 26 -9.125 5.555 2.351 1.00 3.33 C ATOM 320 CG TYR A 26 -10.449 4.826 2.586 1.00 52.41 C ATOM 321 CD1 TYR A 26 -10.617 4.044 3.710 1.00 4.13 C ATOM 322 CD2 TYR A 26 -11.477 4.951 1.673 1.00 42.21 C ATOM 323 CE1 TYR A 26 -11.863 3.358 3.931 1.00 33.01 C ATOM 324 CE2 TYR A 26 -12.723 4.265 1.894 1.00 54.24 C ATOM 325 CZ TYR A 26 -12.855 3.502 3.012 1.00 51.42 C ATOM 326 OH TYR A 26 -14.033 2.854 3.220 1.00 5.43 O ATOM 0 HA TYR A 26 -7.043 4.968 2.715 1.00 14.34 H new ATOM 0 HB2 TYR A 26 -8.934 6.221 3.193 1.00 3.33 H new ATOM 0 HB3 TYR A 26 -9.219 6.182 1.464 1.00 3.33 H new ATOM 0 HD1 TYR A 26 -9.813 3.946 4.425 1.00 4.13 H new ATOM 0 HD2 TYR A 26 -11.346 5.563 0.793 1.00 42.21 H new ATOM 0 HE1 TYR A 26 -12.007 2.743 4.807 1.00 33.01 H new ATOM 0 HE2 TYR A 26 -13.535 4.354 1.188 1.00 54.24 H new ATOM 0 HH TYR A 26 -14.649 3.050 2.483 1.00 5.43 H new ATOM 336 N ALA A 27 -9.145 2.555 1.968 1.00 40.22 N ATOM 337 CA ALA A 27 -9.579 1.224 2.356 1.00 21.11 C ATOM 338 C ALA A 27 -8.407 0.250 2.219 1.00 60.12 C ATOM 339 O ALA A 27 -8.492 -0.895 2.660 1.00 22.10 O ATOM 340 CB ALA A 27 -10.783 0.811 1.507 1.00 43.12 C ATOM 0 H ALA A 27 -9.551 2.899 1.098 1.00 40.22 H new ATOM 0 HA ALA A 27 -9.897 1.213 3.399 1.00 21.11 H new ATOM 0 HB1 ALA A 27 -11.108 -0.188 1.798 1.00 43.12 H new ATOM 0 HB2 ALA A 27 -11.598 1.518 1.663 1.00 43.12 H new ATOM 0 HB3 ALA A 27 -10.502 0.808 0.454 1.00 43.12 H new ATOM 346 N LYS A 28 -7.340 0.741 1.605 1.00 31.52 N ATOM 347 CA LYS A 28 -6.153 -0.072 1.404 1.00 25.22 C ATOM 348 C LYS A 28 -5.548 -0.429 2.764 1.00 41.04 C ATOM 349 O LYS A 28 -4.929 -1.481 2.915 1.00 73.31 O ATOM 350 CB LYS A 28 -5.174 0.632 0.462 1.00 54.12 C ATOM 351 CG LYS A 28 -3.726 0.301 0.828 1.00 50.53 C ATOM 352 CD LYS A 28 -2.750 0.946 -0.159 1.00 14.43 C ATOM 353 CE LYS A 28 -2.184 2.252 0.404 1.00 32.42 C ATOM 354 NZ LYS A 28 -0.726 2.330 0.164 1.00 50.33 N ATOM 0 H LYS A 28 -7.273 1.691 1.240 1.00 31.52 H new ATOM 0 HA LYS A 28 -6.413 -1.010 0.914 1.00 25.22 H new ATOM 0 HB2 LYS A 28 -5.371 0.329 -0.566 1.00 54.12 H new ATOM 0 HB3 LYS A 28 -5.328 1.710 0.511 1.00 54.12 H new ATOM 0 HG2 LYS A 28 -3.513 0.652 1.838 1.00 50.53 H new ATOM 0 HG3 LYS A 28 -3.586 -0.780 0.830 1.00 50.53 H new ATOM 0 HD2 LYS A 28 -1.935 0.255 -0.374 1.00 14.43 H new ATOM 0 HD3 LYS A 28 -3.259 1.143 -1.103 1.00 14.43 H new ATOM 0 HE2 LYS A 28 -2.681 3.102 -0.063 1.00 32.42 H new ATOM 0 HE3 LYS A 28 -2.386 2.312 1.473 1.00 32.42 H new ATOM 0 HZ1 LYS A 28 -0.358 3.222 0.552 1.00 50.33 H new ATOM 0 HZ2 LYS A 28 -0.254 1.529 0.630 1.00 50.33 H new ATOM 0 HZ3 LYS A 28 -0.540 2.294 -0.859 1.00 50.33 H new ATOM 367 N ARG A 29 -5.748 0.468 3.718 1.00 21.11 N ATOM 368 CA ARG A 29 -5.230 0.261 5.060 1.00 72.11 C ATOM 369 C ARG A 29 -6.295 -0.389 5.945 1.00 31.24 C ATOM 370 O ARG A 29 -6.037 -1.405 6.588 1.00 21.45 O ATOM 371 CB ARG A 29 -4.790 1.584 5.691 1.00 74.35 C ATOM 372 CG ARG A 29 -4.330 2.575 4.620 1.00 11.20 C ATOM 373 CD ARG A 29 -5.363 3.686 4.421 1.00 11.45 C ATOM 374 NE ARG A 29 -4.745 5.005 4.686 1.00 72.13 N ATOM 375 CZ ARG A 29 -4.396 5.445 5.913 1.00 23.44 C ATOM 376 NH1 ARG A 29 -4.601 4.673 7.002 1.00 70.23 N ATOM 377 NH2 ARG A 29 -3.850 6.641 6.034 1.00 74.35 N ATOM 0 H ARG A 29 -6.262 1.340 3.589 1.00 21.11 H new ATOM 0 HA ARG A 29 -4.365 -0.397 4.984 1.00 72.11 H new ATOM 0 HB2 ARG A 29 -5.616 2.013 6.258 1.00 74.35 H new ATOM 0 HB3 ARG A 29 -3.979 1.403 6.396 1.00 74.35 H new ATOM 0 HG2 ARG A 29 -3.374 3.010 4.909 1.00 11.20 H new ATOM 0 HG3 ARG A 29 -4.170 2.050 3.678 1.00 11.20 H new ATOM 0 HD2 ARG A 29 -5.751 3.655 3.403 1.00 11.45 H new ATOM 0 HD3 ARG A 29 -6.210 3.531 5.090 1.00 11.45 H new ATOM 0 HE ARG A 29 -4.572 5.620 3.891 1.00 72.13 H new ATOM 0 HH11 ARG A 29 -5.023 3.750 6.901 1.00 70.23 H new ATOM 0 HH12 ARG A 29 -4.334 5.013 7.926 1.00 70.23 H new ATOM 0 HH21 ARG A 29 -3.698 7.218 5.207 1.00 74.35 H new ATOM 0 HH22 ARG A 29 -3.581 6.988 6.955 1.00 74.35 H new ATOM 390 N ILE A 30 -7.470 0.224 5.950 1.00 23.32 N ATOM 391 CA ILE A 30 -8.575 -0.283 6.746 1.00 1.32 C ATOM 392 C ILE A 30 -8.586 -1.811 6.682 1.00 64.30 C ATOM 393 O ILE A 30 -8.969 -2.474 7.645 1.00 44.02 O ATOM 394 CB ILE A 30 -9.891 0.361 6.306 1.00 73.42 C ATOM 395 CG1 ILE A 30 -9.730 1.871 6.125 1.00 1.43 C ATOM 396 CG2 ILE A 30 -11.022 0.017 7.278 1.00 23.00 C ATOM 397 CD1 ILE A 30 -8.803 2.455 7.194 1.00 54.33 C ATOM 0 H ILE A 30 -7.681 1.067 5.416 1.00 23.32 H new ATOM 0 HA ILE A 30 -8.447 -0.009 7.793 1.00 1.32 H new ATOM 0 HB ILE A 30 -10.165 -0.051 5.335 1.00 73.42 H new ATOM 0 HG12 ILE A 30 -9.327 2.081 5.134 1.00 1.43 H new ATOM 0 HG13 ILE A 30 -10.706 2.354 6.181 1.00 1.43 H new ATOM 0 HG21 ILE A 30 -11.946 0.487 6.942 1.00 23.00 H new ATOM 0 HG22 ILE A 30 -11.156 -1.064 7.312 1.00 23.00 H new ATOM 0 HG23 ILE A 30 -10.770 0.383 8.273 1.00 23.00 H new ATOM 0 HD11 ILE A 30 -8.705 3.530 7.043 1.00 54.33 H new ATOM 0 HD12 ILE A 30 -9.221 2.264 8.182 1.00 54.33 H new ATOM 0 HD13 ILE A 30 -7.821 1.987 7.119 1.00 54.33 H new ATOM 409 N ALA A 31 -8.160 -2.327 5.538 1.00 54.42 N ATOM 410 CA ALA A 31 -8.116 -3.765 5.335 1.00 12.23 C ATOM 411 C ALA A 31 -7.447 -4.425 6.542 1.00 31.14 C ATOM 412 O ALA A 31 -8.006 -5.342 7.142 1.00 15.45 O ATOM 413 CB ALA A 31 -7.390 -4.074 4.025 1.00 41.14 C ATOM 0 H ALA A 31 -7.842 -1.774 4.742 1.00 54.42 H new ATOM 0 HA ALA A 31 -9.124 -4.172 5.253 1.00 12.23 H new ATOM 0 HB1 ALA A 31 -7.357 -5.153 3.873 1.00 41.14 H new ATOM 0 HB2 ALA A 31 -7.921 -3.607 3.196 1.00 41.14 H new ATOM 0 HB3 ALA A 31 -6.374 -3.683 4.071 1.00 41.14 H new ATOM 419 N GLU A 32 -6.259 -3.934 6.862 1.00 11.54 N ATOM 420 CA GLU A 32 -5.508 -4.464 7.987 1.00 23.42 C ATOM 421 C GLU A 32 -6.400 -4.555 9.227 1.00 53.44 C ATOM 422 O GLU A 32 -6.454 -5.593 9.883 1.00 71.51 O ATOM 423 CB GLU A 32 -4.266 -3.616 8.266 1.00 2.25 C ATOM 424 CG GLU A 32 -4.603 -2.434 9.177 1.00 10.53 C ATOM 425 CD GLU A 32 -3.358 -1.592 9.467 1.00 55.25 C ATOM 426 OE1 GLU A 32 -2.843 -0.917 8.563 1.00 65.31 O ATOM 427 OE2 GLU A 32 -2.928 -1.654 10.681 1.00 14.01 O ATOM 0 H GLU A 32 -5.798 -3.174 6.361 1.00 11.54 H new ATOM 0 HA GLU A 32 -5.172 -5.469 7.732 1.00 23.42 H new ATOM 0 HB2 GLU A 32 -3.498 -4.232 8.733 1.00 2.25 H new ATOM 0 HB3 GLU A 32 -3.853 -3.249 7.326 1.00 2.25 H new ATOM 0 HG2 GLU A 32 -5.365 -1.813 8.706 1.00 10.53 H new ATOM 0 HG3 GLU A 32 -5.025 -2.800 10.113 1.00 10.53 H new ATOM 435 N ALA A 33 -7.079 -3.452 9.510 1.00 64.24 N ATOM 436 CA ALA A 33 -7.966 -3.394 10.659 1.00 51.24 C ATOM 437 C ALA A 33 -8.906 -4.601 10.634 1.00 42.13 C ATOM 438 O ALA A 33 -8.884 -5.428 11.544 1.00 51.02 O ATOM 439 CB ALA A 33 -8.724 -2.065 10.652 1.00 42.45 C ATOM 0 H ALA A 33 -7.032 -2.592 8.963 1.00 64.24 H new ATOM 0 HA ALA A 33 -7.396 -3.440 11.587 1.00 51.24 H new ATOM 0 HB1 ALA A 33 -9.390 -2.021 11.514 1.00 42.45 H new ATOM 0 HB2 ALA A 33 -8.013 -1.240 10.700 1.00 42.45 H new ATOM 0 HB3 ALA A 33 -9.310 -1.985 9.737 1.00 42.45 H new ATOM 445 N MET A 34 -9.709 -4.664 9.582 1.00 41.43 N ATOM 446 CA MET A 34 -10.655 -5.756 9.426 1.00 4.32 C ATOM 447 C MET A 34 -9.966 -7.002 8.866 1.00 40.34 C ATOM 448 O MET A 34 -10.356 -7.512 7.817 1.00 72.13 O ATOM 449 CB MET A 34 -11.780 -5.326 8.483 1.00 70.21 C ATOM 450 CG MET A 34 -11.216 -4.682 7.215 1.00 55.13 C ATOM 451 SD MET A 34 -12.193 -5.162 5.800 1.00 32.41 S ATOM 452 CE MET A 34 -12.227 -3.617 4.907 1.00 22.03 C ATOM 0 H MET A 34 -9.724 -3.976 8.829 1.00 41.43 H new ATOM 0 HA MET A 34 -11.065 -6.000 10.406 1.00 4.32 H new ATOM 0 HB2 MET A 34 -12.387 -6.191 8.217 1.00 70.21 H new ATOM 0 HB3 MET A 34 -12.437 -4.621 8.992 1.00 70.21 H new ATOM 0 HG2 MET A 34 -11.217 -3.597 7.317 1.00 55.13 H new ATOM 0 HG3 MET A 34 -10.179 -4.988 7.072 1.00 55.13 H new ATOM 0 HE1 MET A 34 -12.816 -3.735 3.998 1.00 22.03 H new ATOM 0 HE2 MET A 34 -12.675 -2.845 5.532 1.00 22.03 H new ATOM 0 HE3 MET A 34 -11.210 -3.326 4.645 1.00 22.03 H new ATOM 462 N ALA A 35 -8.953 -7.455 9.590 1.00 75.53 N ATOM 463 CA ALA A 35 -8.207 -8.632 9.178 1.00 61.02 C ATOM 464 C ALA A 35 -8.482 -9.774 10.158 1.00 72.33 C ATOM 465 O ALA A 35 -7.588 -10.201 10.886 1.00 22.13 O ATOM 466 CB ALA A 35 -6.719 -8.287 9.088 1.00 50.03 C ATOM 0 H ALA A 35 -8.631 -7.028 10.459 1.00 75.53 H new ATOM 0 HA ALA A 35 -8.526 -8.962 8.189 1.00 61.02 H new ATOM 0 HB1 ALA A 35 -6.159 -9.170 8.779 1.00 50.03 H new ATOM 0 HB2 ALA A 35 -6.574 -7.491 8.358 1.00 50.03 H new ATOM 0 HB3 ALA A 35 -6.363 -7.954 10.063 1.00 50.03 H new