USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 2.554 0.243 4.015 1.00 0.00 N ATOM 335 CA PHE A 18 2.132 0.489 5.403 1.00 0.00 C ATOM 336 C PHE A 18 2.439 -0.703 6.327 1.00 0.00 C ATOM 337 O PHE A 18 2.993 -0.512 7.411 1.00 0.00 O ATOM 338 CB PHE A 18 0.642 0.861 5.440 1.00 0.00 C ATOM 339 CG PHE A 18 0.141 1.262 6.817 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.204 2.607 7.228 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.389 0.292 7.692 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.268 2.983 8.499 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.859 0.667 8.964 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.804 2.014 9.365 1.00 0.00 C ATOM 0 HA PHE A 18 2.712 1.328 5.786 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.466 1.683 4.746 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.057 0.013 5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.616 3.353 6.565 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.434 -0.742 7.385 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.219 4.016 8.809 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.262 -0.079 9.632 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.173 2.304 10.338 1.00 0.00 H new ATOM 354 N ILE A 19 2.146 -1.932 5.882 1.00 0.00 N ATOM 355 CA ILE A 19 2.472 -3.171 6.611 1.00 0.00 C ATOM 356 C ILE A 19 3.986 -3.286 6.861 1.00 0.00 C ATOM 357 O ILE A 19 4.392 -3.627 7.969 1.00 0.00 O ATOM 358 CB ILE A 19 1.921 -4.421 5.879 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.376 -4.388 5.775 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.340 -5.710 6.618 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.168 -5.261 4.636 1.00 0.00 C ATOM 0 H ILE A 19 1.670 -2.099 4.995 1.00 0.00 H new ATOM 0 HA ILE A 19 1.980 -3.122 7.583 1.00 0.00 H new ATOM 0 HB ILE A 19 2.342 -4.413 4.874 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.053 -4.723 6.719 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.050 -3.359 5.624 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.944 -6.577 6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.428 -5.772 6.653 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.944 -5.692 7.634 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.256 -5.196 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.235 -4.911 3.685 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.130 -6.297 4.797 1.00 0.00 H new ATOM 373 N MET A 20 4.830 -2.974 5.872 1.00 0.00 N ATOM 374 CA MET A 20 6.296 -2.989 6.015 1.00 0.00 C ATOM 375 C MET A 20 6.797 -1.927 7.010 1.00 0.00 C ATOM 376 O MET A 20 7.602 -2.238 7.890 1.00 0.00 O ATOM 377 CB MET A 20 6.979 -2.776 4.654 1.00 0.00 C ATOM 378 CG MET A 20 6.601 -3.822 3.596 1.00 0.00 C ATOM 379 SD MET A 20 7.938 -4.959 3.135 1.00 0.00 S ATOM 380 CE MET A 20 7.791 -4.859 1.330 1.00 0.00 C ATOM 0 H MET A 20 4.516 -2.701 4.941 1.00 0.00 H new ATOM 0 HA MET A 20 6.560 -3.971 6.408 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.720 -1.786 4.280 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.060 -2.791 4.795 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.759 -4.406 3.968 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.259 -3.304 2.700 1.00 0.00 H new ATOM 0 HE1 MET A 20 8.542 -5.500 0.868 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.797 -5.188 1.027 1.00 0.00 H new ATOM 0 HE3 MET A 20 7.946 -3.829 1.009 1.00 0.00 H new ATOM 390 N ILE A 21 6.319 -0.682 6.883 1.00 0.00 N ATOM 391 CA ILE A 21 6.716 0.460 7.724 1.00 0.00 C ATOM 392 C ILE A 21 6.338 0.198 9.188 1.00 0.00 C ATOM 393 O ILE A 21 7.203 0.199 10.065 1.00 0.00 O ATOM 394 CB ILE A 21 6.065 1.764 7.190 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.600 2.135 5.787 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.309 2.943 8.150 1.00 0.00 C ATOM 397 CD1 ILE A 21 5.693 3.126 5.039 1.00 0.00 C ATOM 0 H ILE A 21 5.628 -0.433 6.175 1.00 0.00 H new ATOM 0 HA ILE A 21 7.798 0.583 7.679 1.00 0.00 H new ATOM 0 HB ILE A 21 4.994 1.572 7.120 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.596 2.567 5.887 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.704 1.227 5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.841 3.842 7.749 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.878 2.714 9.125 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.381 3.109 8.257 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.123 3.346 4.062 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.704 2.687 4.910 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.609 4.048 5.615 1.00 0.00 H new ATOM 409 N VAL A 22 5.067 -0.108 9.463 1.00 0.00 N ATOM 410 CA VAL A 22 4.593 -0.408 10.825 1.00 0.00 C ATOM 411 C VAL A 22 5.168 -1.726 11.331 1.00 0.00 C ATOM 412 O VAL A 22 5.516 -1.812 12.503 1.00 0.00 O ATOM 413 CB VAL A 22 3.056 -0.409 10.904 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.541 -0.700 12.319 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.513 0.973 10.507 1.00 0.00 C ATOM 0 H VAL A 22 4.336 -0.156 8.753 1.00 0.00 H new ATOM 0 HA VAL A 22 4.954 0.388 11.476 1.00 0.00 H new ATOM 0 HB VAL A 22 2.714 -1.193 10.228 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.451 -0.689 12.319 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.894 -1.680 12.640 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.912 0.062 13.005 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.425 0.967 10.565 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.908 1.728 11.187 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.821 1.206 9.488 1.00 0.00 H new ATOM 425 N GLY A 23 5.373 -2.724 10.469 1.00 0.00 N ATOM 426 CA GLY A 23 5.962 -4.014 10.837 1.00 0.00 C ATOM 427 C GLY A 23 7.350 -3.916 11.492 1.00 0.00 C ATOM 428 O GLY A 23 7.735 -4.810 12.250 1.00 0.00 O ATOM 0 H GLY A 23 5.131 -2.658 9.480 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.286 -4.526 11.522 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.039 -4.633 9.943 1.00 0.00 H new ATOM 432 N GLY A 24 8.087 -2.826 11.235 1.00 0.00 N ATOM 433 CA GLY A 24 9.385 -2.511 11.848 1.00 0.00 C ATOM 434 C GLY A 24 9.334 -1.374 12.881 1.00 0.00 C ATOM 435 O GLY A 24 10.168 -1.346 13.788 1.00 0.00 O ATOM 0 H GLY A 24 7.784 -2.114 10.570 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.774 -3.408 12.330 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.090 -2.241 11.062 1.00 0.00 H new ATOM 439 N LEU A 25 8.364 -0.453 12.791 1.00 0.00 N ATOM 440 CA LEU A 25 8.185 0.657 13.745 1.00 0.00 C ATOM 441 C LEU A 25 7.293 0.322 14.955 1.00 0.00 C ATOM 442 O LEU A 25 7.379 1.011 15.967 1.00 0.00 O ATOM 443 CB LEU A 25 7.634 1.898 13.016 1.00 0.00 C ATOM 444 CG LEU A 25 8.590 2.546 11.997 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.916 3.779 11.395 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.912 3.003 12.622 1.00 0.00 C ATOM 0 H LEU A 25 7.670 -0.456 12.043 1.00 0.00 H new ATOM 0 HA LEU A 25 9.176 0.858 14.152 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.716 1.617 12.499 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.364 2.646 13.762 1.00 0.00 H new ATOM 0 HG LEU A 25 8.811 1.787 11.247 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.587 4.244 10.672 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.994 3.482 10.896 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.686 4.491 12.187 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.542 3.451 11.854 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.711 3.739 13.401 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.425 2.145 13.057 1.00 0.00 H new ATOM 458 N VAL A 26 6.464 -0.727 14.904 1.00 0.00 N ATOM 459 CA VAL A 26 5.578 -1.137 16.015 1.00 0.00 C ATOM 460 C VAL A 26 6.358 -1.603 17.253 1.00 0.00 C ATOM 461 O VAL A 26 5.941 -1.354 18.387 1.00 0.00 O ATOM 462 CB VAL A 26 4.565 -2.202 15.538 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.187 -3.565 15.199 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.429 -2.412 16.540 1.00 0.00 C ATOM 0 H VAL A 26 6.384 -1.327 14.083 1.00 0.00 H new ATOM 0 HA VAL A 26 5.021 -0.254 16.328 1.00 0.00 H new ATOM 0 HB VAL A 26 4.169 -1.784 14.612 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.405 -4.251 14.873 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.918 -3.443 14.400 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.680 -3.970 16.083 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.744 -3.169 16.160 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.841 -2.742 17.494 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.891 -1.475 16.682 1.00 0.00 H new ATOM 474 N LYS A 27 7.516 -2.243 17.039 1.00 0.00 N ATOM 475 CA LYS A 27 8.424 -2.752 18.084 1.00 0.00 C ATOM 476 C LYS A 27 9.364 -1.683 18.676 1.00 0.00 C ATOM 477 O LYS A 27 9.725 -1.795 19.848 1.00 0.00 O ATOM 478 CB LYS A 27 9.184 -3.972 17.522 1.00 0.00 C ATOM 479 CG LYS A 27 10.231 -3.638 16.438 1.00 0.00 C ATOM 480 CD LYS A 27 11.665 -3.524 16.987 1.00 0.00 C ATOM 481 CE LYS A 27 12.353 -4.892 17.101 1.00 0.00 C ATOM 482 NZ LYS A 27 12.892 -5.355 15.794 1.00 0.00 N ATOM 0 H LYS A 27 7.862 -2.429 16.098 1.00 0.00 H new ATOM 0 HA LYS A 27 7.821 -3.060 18.938 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.684 -4.482 18.345 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.461 -4.673 17.105 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.205 -4.409 15.668 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.958 -2.699 15.957 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.252 -2.877 16.334 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.640 -3.049 17.968 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.164 -4.831 17.826 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.641 -5.625 17.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.348 -6.282 15.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.115 -5.439 15.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.590 -4.669 15.444 1.00 0.00 H new