USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 20 MET CE :methyl 173:sc= 0 (180deg=-0.0859) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 2.714 1.564 4.156 1.00 0.00 N ATOM 335 CA PHE A 18 2.353 1.539 5.579 1.00 0.00 C ATOM 336 C PHE A 18 2.662 0.164 6.198 1.00 0.00 C ATOM 337 O PHE A 18 3.295 0.100 7.251 1.00 0.00 O ATOM 338 CB PHE A 18 0.878 1.935 5.761 1.00 0.00 C ATOM 339 CG PHE A 18 0.373 1.898 7.193 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.647 2.966 8.070 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.392 0.805 7.646 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.147 2.948 9.386 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.892 0.785 8.962 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.629 1.861 9.830 1.00 0.00 C ATOM 0 HA PHE A 18 2.960 2.272 6.110 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.737 2.942 5.368 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.262 1.269 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.242 3.801 7.732 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.596 -0.021 6.981 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.359 3.769 10.055 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.477 -0.056 9.305 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.022 1.853 10.836 1.00 0.00 H new ATOM 354 N ILE A 19 2.297 -0.935 5.522 1.00 0.00 N ATOM 355 CA ILE A 19 2.578 -2.308 5.982 1.00 0.00 C ATOM 356 C ILE A 19 4.085 -2.538 6.183 1.00 0.00 C ATOM 357 O ILE A 19 4.483 -2.988 7.256 1.00 0.00 O ATOM 358 CB ILE A 19 1.969 -3.390 5.055 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.458 -3.162 4.813 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.182 -4.786 5.680 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.161 -4.114 3.780 1.00 0.00 C ATOM 0 H ILE A 19 1.795 -0.899 4.635 1.00 0.00 H new ATOM 0 HA ILE A 19 2.086 -2.411 6.949 1.00 0.00 H new ATOM 0 HB ILE A 19 2.476 -3.324 4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.072 -3.275 5.759 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.305 -2.135 4.482 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.753 -5.546 5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.249 -4.972 5.801 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.694 -4.827 6.654 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.222 -3.889 3.668 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.340 -3.986 2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.042 -5.144 4.117 1.00 0.00 H new ATOM 373 N MET A 20 4.937 -2.227 5.195 1.00 0.00 N ATOM 374 CA MET A 20 6.391 -2.452 5.317 1.00 0.00 C ATOM 375 C MET A 20 7.047 -1.630 6.443 1.00 0.00 C ATOM 376 O MET A 20 7.970 -2.118 7.098 1.00 0.00 O ATOM 377 CB MET A 20 7.112 -2.248 3.970 1.00 0.00 C ATOM 378 CG MET A 20 7.139 -0.801 3.478 1.00 0.00 C ATOM 379 SD MET A 20 8.125 -0.483 1.989 1.00 0.00 S ATOM 380 CE MET A 20 7.233 -1.490 0.773 1.00 0.00 C ATOM 0 H MET A 20 4.649 -1.821 4.305 1.00 0.00 H new ATOM 0 HA MET A 20 6.508 -3.497 5.605 1.00 0.00 H new ATOM 0 HB2 MET A 20 8.137 -2.606 4.063 1.00 0.00 H new ATOM 0 HB3 MET A 20 6.626 -2.866 3.215 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.114 -0.485 3.285 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.520 -0.172 4.283 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.640 -1.305 -0.221 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.346 -2.545 1.021 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.176 -1.226 0.787 1.00 0.00 H new ATOM 390 N ILE A 21 6.559 -0.410 6.706 1.00 0.00 N ATOM 391 CA ILE A 21 7.028 0.449 7.806 1.00 0.00 C ATOM 392 C ILE A 21 6.583 -0.131 9.159 1.00 0.00 C ATOM 393 O ILE A 21 7.413 -0.401 10.028 1.00 0.00 O ATOM 394 CB ILE A 21 6.526 1.900 7.601 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.168 2.545 6.348 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.835 2.762 8.837 1.00 0.00 C ATOM 397 CD1 ILE A 21 6.413 3.788 5.855 1.00 0.00 C ATOM 0 H ILE A 21 5.816 0.016 6.153 1.00 0.00 H new ATOM 0 HA ILE A 21 8.118 0.477 7.806 1.00 0.00 H new ATOM 0 HB ILE A 21 5.447 1.854 7.455 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.198 2.820 6.576 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.205 1.808 5.546 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.474 3.777 8.672 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.339 2.338 9.710 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.912 2.783 9.006 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.913 4.192 4.975 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.390 3.514 5.597 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.399 4.541 6.643 1.00 0.00 H new ATOM 409 N VAL A 22 5.281 -0.377 9.335 1.00 0.00 N ATOM 410 CA VAL A 22 4.695 -0.936 10.569 1.00 0.00 C ATOM 411 C VAL A 22 5.256 -2.320 10.876 1.00 0.00 C ATOM 412 O VAL A 22 5.503 -2.621 12.037 1.00 0.00 O ATOM 413 CB VAL A 22 3.162 -0.994 10.473 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.488 -1.626 11.698 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.576 0.419 10.346 1.00 0.00 C ATOM 0 H VAL A 22 4.586 -0.191 8.612 1.00 0.00 H new ATOM 0 HA VAL A 22 4.968 -0.270 11.388 1.00 0.00 H new ATOM 0 HB VAL A 22 2.963 -1.610 9.596 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.407 -1.631 11.556 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.843 -2.649 11.821 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.734 -1.047 12.588 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.490 0.358 10.279 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.853 1.008 11.220 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.968 0.896 9.448 1.00 0.00 H new ATOM 425 N GLY A 23 5.554 -3.134 9.861 1.00 0.00 N ATOM 426 CA GLY A 23 6.178 -4.450 10.019 1.00 0.00 C ATOM 427 C GLY A 23 7.502 -4.425 10.804 1.00 0.00 C ATOM 428 O GLY A 23 7.878 -5.430 11.410 1.00 0.00 O ATOM 0 H GLY A 23 5.365 -2.893 8.888 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.479 -5.114 10.527 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.361 -4.875 9.032 1.00 0.00 H new ATOM 432 N GLY A 24 8.192 -3.275 10.822 1.00 0.00 N ATOM 433 CA GLY A 24 9.413 -3.020 11.592 1.00 0.00 C ATOM 434 C GLY A 24 9.194 -2.109 12.809 1.00 0.00 C ATOM 435 O GLY A 24 9.902 -2.259 13.803 1.00 0.00 O ATOM 0 H GLY A 24 7.900 -2.464 10.276 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.825 -3.971 11.930 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.157 -2.565 10.938 1.00 0.00 H new ATOM 439 N LEU A 25 8.219 -1.189 12.782 1.00 0.00 N ATOM 440 CA LEU A 25 7.919 -0.280 13.904 1.00 0.00 C ATOM 441 C LEU A 25 6.977 -0.867 14.975 1.00 0.00 C ATOM 442 O LEU A 25 7.002 -0.401 16.115 1.00 0.00 O ATOM 443 CB LEU A 25 7.352 1.053 13.380 1.00 0.00 C ATOM 444 CG LEU A 25 8.317 1.905 12.532 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.647 3.245 12.222 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.642 2.209 13.235 1.00 0.00 C ATOM 0 H LEU A 25 7.610 -1.052 11.975 1.00 0.00 H new ATOM 0 HA LEU A 25 8.874 -0.118 14.405 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.465 0.839 12.783 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.026 1.648 14.233 1.00 0.00 H new ATOM 0 HG LEU A 25 8.537 1.325 11.636 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.320 3.858 11.622 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.724 3.071 11.669 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.419 3.762 13.154 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.271 2.812 12.580 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.447 2.757 14.157 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.152 1.275 13.469 1.00 0.00 H new ATOM 458 N VAL A 26 6.178 -1.893 14.663 1.00 0.00 N ATOM 459 CA VAL A 26 5.268 -2.564 15.619 1.00 0.00 C ATOM 460 C VAL A 26 6.033 -3.234 16.774 1.00 0.00 C ATOM 461 O VAL A 26 5.559 -3.246 17.912 1.00 0.00 O ATOM 462 CB VAL A 26 4.340 -3.562 14.884 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.058 -4.832 14.400 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.117 -3.958 15.719 1.00 0.00 C ATOM 0 H VAL A 26 6.139 -2.293 13.725 1.00 0.00 H new ATOM 0 HA VAL A 26 4.640 -1.796 16.072 1.00 0.00 H new ATOM 0 HB VAL A 26 4.005 -3.013 14.004 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.345 -5.483 13.895 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.854 -4.558 13.707 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.486 -5.356 15.255 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.502 -4.659 15.154 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.446 -4.429 16.645 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.532 -3.068 15.952 1.00 0.00 H new ATOM 474 N LYS A 27 7.238 -3.757 16.494 1.00 0.00 N ATOM 475 CA LYS A 27 8.119 -4.441 17.459 1.00 0.00 C ATOM 476 C LYS A 27 9.068 -3.499 18.223 1.00 0.00 C ATOM 477 O LYS A 27 9.497 -3.839 19.328 1.00 0.00 O ATOM 478 CB LYS A 27 8.869 -5.581 16.735 1.00 0.00 C ATOM 479 CG LYS A 27 9.996 -5.123 15.784 1.00 0.00 C ATOM 480 CD LYS A 27 11.388 -5.129 16.439 1.00 0.00 C ATOM 481 CE LYS A 27 11.955 -6.555 16.497 1.00 0.00 C ATOM 482 NZ LYS A 27 12.903 -6.730 17.629 1.00 0.00 N ATOM 0 H LYS A 27 7.641 -3.715 15.558 1.00 0.00 H new ATOM 0 HA LYS A 27 7.489 -4.863 18.242 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.296 -6.248 17.484 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.147 -6.164 16.163 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.011 -5.774 14.910 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.774 -4.117 15.428 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.064 -4.486 15.874 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.323 -4.717 17.446 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.136 -7.267 16.596 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.463 -6.782 15.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.263 -7.706 17.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.698 -6.068 17.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.412 -6.539 18.526 1.00 0.00 H new