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 176:sc= 0 (180deg=-0.0287) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 2.768 0.300 3.336 1.00 0.00 N ATOM 335 CA PHE A 18 2.362 0.708 4.681 1.00 0.00 C ATOM 336 C PHE A 18 2.561 -0.434 5.694 1.00 0.00 C ATOM 337 O PHE A 18 3.142 -0.222 6.756 1.00 0.00 O ATOM 338 CB PHE A 18 0.913 1.218 4.655 1.00 0.00 C ATOM 339 CG PHE A 18 0.537 2.021 5.884 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.799 3.406 5.920 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.053 1.393 6.998 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.475 4.158 7.062 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.386 2.150 8.138 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.117 3.530 8.172 1.00 0.00 C ATOM 0 HA PHE A 18 3.000 1.527 5.012 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.768 1.835 3.768 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.237 0.367 4.565 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.250 3.891 5.067 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.250 0.331 6.978 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.681 5.218 7.087 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.849 1.670 8.988 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.365 4.107 9.050 1.00 0.00 H new ATOM 354 N ILE A 19 2.157 -1.664 5.346 1.00 0.00 N ATOM 355 CA ILE A 19 2.309 -2.851 6.208 1.00 0.00 C ATOM 356 C ILE A 19 3.785 -3.154 6.507 1.00 0.00 C ATOM 357 O ILE A 19 4.140 -3.303 7.676 1.00 0.00 O ATOM 358 CB ILE A 19 1.600 -4.099 5.630 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.128 -3.830 5.250 1.00 0.00 C ATOM 360 CG2 ILE A 19 1.653 -5.232 6.673 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.512 -4.960 4.428 1.00 0.00 C ATOM 0 H ILE A 19 1.711 -1.868 4.451 1.00 0.00 H new ATOM 0 HA ILE A 19 1.816 -2.606 7.149 1.00 0.00 H new ATOM 0 HB ILE A 19 2.124 -4.378 4.716 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.452 -3.681 6.161 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.072 -2.902 4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.156 -6.116 6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.692 -5.471 6.898 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.148 -4.911 7.584 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.546 -4.702 4.198 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.044 -5.095 3.500 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.489 -5.886 5.003 1.00 0.00 H new ATOM 373 N MET A 20 4.660 -3.237 5.492 1.00 0.00 N ATOM 374 CA MET A 20 6.091 -3.529 5.710 1.00 0.00 C ATOM 375 C MET A 20 6.794 -2.472 6.585 1.00 0.00 C ATOM 376 O MET A 20 7.676 -2.819 7.373 1.00 0.00 O ATOM 377 CB MET A 20 6.841 -3.766 4.383 1.00 0.00 C ATOM 378 CG MET A 20 6.922 -2.527 3.496 1.00 0.00 C ATOM 379 SD MET A 20 7.867 -2.678 1.954 1.00 0.00 S ATOM 380 CE MET A 20 6.839 -3.861 1.042 1.00 0.00 C ATOM 0 H MET A 20 4.405 -3.107 4.513 1.00 0.00 H new ATOM 0 HA MET A 20 6.125 -4.462 6.273 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.851 -4.111 4.603 1.00 0.00 H new ATOM 0 HB3 MET A 20 6.344 -4.565 3.832 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.906 -2.225 3.242 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.358 -1.718 4.083 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.249 -4.004 0.042 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.827 -4.815 1.569 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.822 -3.476 0.966 1.00 0.00 H new ATOM 390 N ILE A 21 6.386 -1.196 6.492 1.00 0.00 N ATOM 391 CA ILE A 21 6.895 -0.107 7.340 1.00 0.00 C ATOM 392 C ILE A 21 6.385 -0.270 8.782 1.00 0.00 C ATOM 393 O ILE A 21 7.184 -0.353 9.717 1.00 0.00 O ATOM 394 CB ILE A 21 6.506 1.270 6.748 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.199 1.530 5.392 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.874 2.387 7.740 1.00 0.00 C ATOM 397 CD1 ILE A 21 6.514 2.647 4.590 1.00 0.00 C ATOM 0 H ILE A 21 5.685 -0.889 5.818 1.00 0.00 H new ATOM 0 HA ILE A 21 7.984 -0.157 7.365 1.00 0.00 H new ATOM 0 HB ILE A 21 5.430 1.264 6.577 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.241 1.797 5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.199 0.612 4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.598 3.354 7.318 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.338 2.233 8.676 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.947 2.367 7.929 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.039 2.791 3.646 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.479 2.370 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.538 3.574 5.163 1.00 0.00 H new ATOM 409 N VAL A 22 5.065 -0.381 8.978 1.00 0.00 N ATOM 410 CA VAL A 22 4.438 -0.567 10.302 1.00 0.00 C ATOM 411 C VAL A 22 4.954 -1.825 10.994 1.00 0.00 C ATOM 412 O VAL A 22 5.174 -1.791 12.198 1.00 0.00 O ATOM 413 CB VAL A 22 2.905 -0.605 10.201 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.198 -0.862 11.538 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.364 0.745 9.714 1.00 0.00 C ATOM 0 H VAL A 22 4.390 -0.344 8.214 1.00 0.00 H new ATOM 0 HA VAL A 22 4.718 0.295 10.908 1.00 0.00 H new ATOM 0 HB VAL A 22 2.701 -1.425 9.512 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.119 -0.874 11.383 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.518 -1.824 11.940 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.454 -0.071 12.243 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.277 0.699 9.649 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.653 1.527 10.416 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.777 0.969 8.731 1.00 0.00 H new ATOM 425 N GLY A 23 5.253 -2.899 10.257 1.00 0.00 N ATOM 426 CA GLY A 23 5.827 -4.131 10.805 1.00 0.00 C ATOM 427 C GLY A 23 7.133 -3.928 11.598 1.00 0.00 C ATOM 428 O GLY A 23 7.454 -4.739 12.470 1.00 0.00 O ATOM 0 H GLY A 23 5.101 -2.937 9.249 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.091 -4.602 11.456 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.018 -4.824 9.986 1.00 0.00 H new ATOM 432 N GLY A 24 7.869 -2.841 11.326 1.00 0.00 N ATOM 433 CA GLY A 24 9.087 -2.428 12.034 1.00 0.00 C ATOM 434 C GLY A 24 8.916 -1.167 12.902 1.00 0.00 C ATOM 435 O GLY A 24 9.702 -0.969 13.826 1.00 0.00 O ATOM 0 H GLY A 24 7.620 -2.199 10.574 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.421 -3.249 12.668 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.875 -2.248 11.303 1.00 0.00 H new ATOM 439 N LEU A 25 7.897 -0.328 12.656 1.00 0.00 N ATOM 440 CA LEU A 25 7.599 0.877 13.454 1.00 0.00 C ATOM 441 C LEU A 25 6.601 0.646 14.607 1.00 0.00 C ATOM 442 O LEU A 25 6.616 1.400 15.578 1.00 0.00 O ATOM 443 CB LEU A 25 7.080 2.008 12.544 1.00 0.00 C ATOM 444 CG LEU A 25 8.069 2.554 11.495 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.449 3.780 10.825 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.404 2.994 12.092 1.00 0.00 C ATOM 0 H LEU A 25 7.245 -0.468 11.884 1.00 0.00 H new ATOM 0 HA LEU A 25 8.544 1.158 13.918 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.194 1.647 12.022 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.762 2.836 13.177 1.00 0.00 H new ATOM 0 HG LEU A 25 8.260 1.740 10.795 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.140 4.176 10.080 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.515 3.496 10.340 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.249 4.544 11.577 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.052 3.367 11.299 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.233 3.784 12.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.881 2.145 12.581 1.00 0.00 H new ATOM 458 N VAL A 26 5.759 -0.392 14.550 1.00 0.00 N ATOM 459 CA VAL A 26 4.774 -0.736 15.600 1.00 0.00 C ATOM 460 C VAL A 26 5.443 -1.106 16.932 1.00 0.00 C ATOM 461 O VAL A 26 4.901 -0.833 18.006 1.00 0.00 O ATOM 462 CB VAL A 26 3.827 -1.853 15.106 1.00 0.00 C ATOM 463 CG1 VAL A 26 4.496 -3.229 14.961 1.00 0.00 C ATOM 464 CG2 VAL A 26 2.590 -2.005 15.995 1.00 0.00 C ATOM 0 H VAL A 26 5.737 -1.035 13.758 1.00 0.00 H new ATOM 0 HA VAL A 26 4.179 0.156 15.797 1.00 0.00 H new ATOM 0 HB VAL A 26 3.531 -1.518 14.112 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.763 -3.955 14.610 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.313 -3.162 14.243 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.888 -3.547 15.927 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.957 -2.802 15.605 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.900 -2.252 17.011 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.031 -1.069 16.003 1.00 0.00 H new ATOM 474 N LYS A 27 6.645 -1.694 16.861 1.00 0.00 N ATOM 475 CA LYS A 27 7.469 -2.111 18.007 1.00 0.00 C ATOM 476 C LYS A 27 8.355 -0.993 18.589 1.00 0.00 C ATOM 477 O LYS A 27 8.730 -1.078 19.761 1.00 0.00 O ATOM 478 CB LYS A 27 8.309 -3.329 17.582 1.00 0.00 C ATOM 479 CG LYS A 27 9.532 -2.935 16.732 1.00 0.00 C ATOM 480 CD LYS A 27 10.024 -4.030 15.786 1.00 0.00 C ATOM 481 CE LYS A 27 10.352 -5.353 16.500 1.00 0.00 C ATOM 482 NZ LYS A 27 9.537 -6.486 15.984 1.00 0.00 N ATOM 0 H LYS A 27 7.090 -1.901 15.967 1.00 0.00 H new ATOM 0 HA LYS A 27 6.794 -2.373 18.822 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.645 -3.862 18.471 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.683 -4.018 17.015 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.282 -2.051 16.146 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.347 -2.655 17.399 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.263 -4.214 15.028 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.914 -3.677 15.265 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.410 -5.581 16.372 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.178 -5.240 17.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.791 -7.357 16.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.528 -6.282 16.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.722 -6.612 14.968 1.00 0.00 H new