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 1.800 -0.778 4.076 1.00 0.00 N ATOM 335 CA PHE A 18 1.566 -0.267 5.435 1.00 0.00 C ATOM 336 C PHE A 18 1.994 -1.285 6.507 1.00 0.00 C ATOM 337 O PHE A 18 2.709 -0.928 7.444 1.00 0.00 O ATOM 338 CB PHE A 18 0.091 0.129 5.606 1.00 0.00 C ATOM 339 CG PHE A 18 -0.256 0.641 6.995 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.101 2.006 7.308 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.724 -0.250 7.982 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.425 2.478 8.594 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.038 0.221 9.270 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.901 1.587 9.572 1.00 0.00 C ATOM 0 HA PHE A 18 2.183 0.621 5.572 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.155 0.899 4.875 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.535 -0.735 5.382 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.267 2.692 6.559 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.842 -1.298 7.749 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.308 3.525 8.830 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.384 -0.467 10.027 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.161 1.952 10.555 1.00 0.00 H new ATOM 354 N ILE A 19 1.619 -2.561 6.346 1.00 0.00 N ATOM 355 CA ILE A 19 2.015 -3.657 7.246 1.00 0.00 C ATOM 356 C ILE A 19 3.544 -3.813 7.277 1.00 0.00 C ATOM 357 O ILE A 19 4.120 -3.954 8.353 1.00 0.00 O ATOM 358 CB ILE A 19 1.318 -4.991 6.871 1.00 0.00 C ATOM 359 CG1 ILE A 19 -0.222 -4.837 6.813 1.00 0.00 C ATOM 360 CG2 ILE A 19 1.696 -6.087 7.890 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.944 -6.043 6.197 1.00 0.00 C ATOM 0 H ILE A 19 1.024 -2.867 5.577 1.00 0.00 H new ATOM 0 HA ILE A 19 1.682 -3.395 8.250 1.00 0.00 H new ATOM 0 HB ILE A 19 1.663 -5.278 5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.600 -4.677 7.823 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.467 -3.945 6.236 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.203 -7.021 7.620 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.776 -6.232 7.884 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.376 -5.783 8.887 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.018 -5.860 6.191 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.596 -6.192 5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.731 -6.935 6.787 1.00 0.00 H new ATOM 373 N MET A 20 4.220 -3.745 6.124 1.00 0.00 N ATOM 374 CA MET A 20 5.689 -3.801 6.037 1.00 0.00 C ATOM 375 C MET A 20 6.374 -2.601 6.721 1.00 0.00 C ATOM 376 O MET A 20 7.322 -2.790 7.487 1.00 0.00 O ATOM 377 CB MET A 20 6.130 -3.922 4.568 1.00 0.00 C ATOM 378 CG MET A 20 5.685 -5.251 3.935 1.00 0.00 C ATOM 379 SD MET A 20 7.037 -6.362 3.444 1.00 0.00 S ATOM 380 CE MET A 20 7.595 -5.534 1.928 1.00 0.00 C ATOM 0 H MET A 20 3.762 -3.649 5.217 1.00 0.00 H new ATOM 0 HA MET A 20 6.010 -4.689 6.581 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.714 -3.092 3.996 1.00 0.00 H new ATOM 0 HB3 MET A 20 7.215 -3.839 4.508 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.043 -5.776 4.643 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.078 -5.032 3.056 1.00 0.00 H new ATOM 0 HE1 MET A 20 8.427 -6.090 1.495 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.774 -5.494 1.212 1.00 0.00 H new ATOM 0 HE3 MET A 20 7.920 -4.521 2.165 1.00 0.00 H new ATOM 390 N ILE A 21 5.896 -1.374 6.478 1.00 0.00 N ATOM 391 CA ILE A 21 6.441 -0.129 7.044 1.00 0.00 C ATOM 392 C ILE A 21 6.247 -0.095 8.569 1.00 0.00 C ATOM 393 O ILE A 21 7.220 0.019 9.316 1.00 0.00 O ATOM 394 CB ILE A 21 5.779 1.097 6.361 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.164 1.190 4.864 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.169 2.413 7.062 1.00 0.00 C ATOM 397 CD1 ILE A 21 5.207 2.069 4.044 1.00 0.00 C ATOM 0 H ILE A 21 5.097 -1.213 5.865 1.00 0.00 H new ATOM 0 HA ILE A 21 7.513 -0.090 6.850 1.00 0.00 H new ATOM 0 HB ILE A 21 4.702 0.953 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.175 1.589 4.780 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.181 0.187 4.437 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.688 3.251 6.557 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.845 2.381 8.102 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.251 2.539 7.023 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.534 2.091 3.004 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.199 1.658 4.099 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.208 3.082 4.447 1.00 0.00 H new ATOM 409 N VAL A 22 5.013 -0.264 9.057 1.00 0.00 N ATOM 410 CA VAL A 22 4.705 -0.246 10.499 1.00 0.00 C ATOM 411 C VAL A 22 5.284 -1.468 11.200 1.00 0.00 C ATOM 412 O VAL A 22 5.788 -1.334 12.309 1.00 0.00 O ATOM 413 CB VAL A 22 3.194 -0.126 10.760 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.859 -0.059 12.257 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.661 1.170 10.132 1.00 0.00 C ATOM 0 H VAL A 22 4.196 -0.418 8.466 1.00 0.00 H new ATOM 0 HA VAL A 22 5.179 0.641 10.918 1.00 0.00 H new ATOM 0 HB VAL A 22 2.736 -1.014 10.325 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.780 0.025 12.385 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.213 -0.964 12.750 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.346 0.810 12.700 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.590 1.251 10.319 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.173 2.025 10.573 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.841 1.154 9.057 1.00 0.00 H new ATOM 425 N GLY A 23 5.328 -2.632 10.550 1.00 0.00 N ATOM 426 CA GLY A 23 5.943 -3.841 11.103 1.00 0.00 C ATOM 427 C GLY A 23 7.424 -3.669 11.489 1.00 0.00 C ATOM 428 O GLY A 23 7.915 -4.376 12.371 1.00 0.00 O ATOM 0 H GLY A 23 4.935 -2.764 9.618 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.382 -4.151 11.985 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.859 -4.646 10.372 1.00 0.00 H new ATOM 432 N GLY A 24 8.123 -2.711 10.866 1.00 0.00 N ATOM 433 CA GLY A 24 9.508 -2.332 11.173 1.00 0.00 C ATOM 434 C GLY A 24 9.642 -1.051 12.014 1.00 0.00 C ATOM 435 O GLY A 24 10.633 -0.904 12.728 1.00 0.00 O ATOM 0 H GLY A 24 7.725 -2.159 10.107 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.988 -3.154 11.705 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.051 -2.197 10.238 1.00 0.00 H new ATOM 439 N LEU A 25 8.665 -0.135 11.970 1.00 0.00 N ATOM 440 CA LEU A 25 8.680 1.133 12.723 1.00 0.00 C ATOM 441 C LEU A 25 7.970 1.079 14.090 1.00 0.00 C ATOM 442 O LEU A 25 8.261 1.909 14.953 1.00 0.00 O ATOM 443 CB LEU A 25 8.091 2.265 11.857 1.00 0.00 C ATOM 444 CG LEU A 25 8.923 2.644 10.615 1.00 0.00 C ATOM 445 CD1 LEU A 25 8.227 3.787 9.874 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.338 3.117 10.964 1.00 0.00 C ATOM 0 H LEU A 25 7.827 -0.253 11.401 1.00 0.00 H new ATOM 0 HA LEU A 25 9.728 1.331 12.951 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.094 1.969 11.530 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.972 3.152 12.479 1.00 0.00 H new ATOM 0 HG LEU A 25 9.002 1.744 10.005 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.811 4.059 8.995 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.232 3.467 9.564 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.142 4.650 10.534 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.874 3.369 10.049 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.280 3.997 11.604 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.869 2.322 11.488 1.00 0.00 H new ATOM 458 N VAL A 26 7.084 0.107 14.334 1.00 0.00 N ATOM 459 CA VAL A 26 6.365 -0.071 15.615 1.00 0.00 C ATOM 460 C VAL A 26 7.314 -0.395 16.780 1.00 0.00 C ATOM 461 O VAL A 26 7.097 0.044 17.912 1.00 0.00 O ATOM 462 CB VAL A 26 5.255 -1.136 15.467 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.773 -2.578 15.339 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.241 -1.075 16.610 1.00 0.00 C ATOM 0 H VAL A 26 6.837 -0.596 13.637 1.00 0.00 H new ATOM 0 HA VAL A 26 5.895 0.881 15.863 1.00 0.00 H new ATOM 0 HB VAL A 26 4.770 -0.877 14.526 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.929 -3.260 15.239 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.411 -2.659 14.459 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.347 -2.839 16.228 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.480 -1.842 16.463 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.751 -1.247 17.558 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.768 -0.093 16.625 1.00 0.00 H new ATOM 474 N LYS A 27 8.390 -1.140 16.491 1.00 0.00 N ATOM 475 CA LYS A 27 9.436 -1.568 17.438 1.00 0.00 C ATOM 476 C LYS A 27 10.557 -0.533 17.641 1.00 0.00 C ATOM 477 O LYS A 27 11.200 -0.534 18.693 1.00 0.00 O ATOM 478 CB LYS A 27 10.005 -2.916 16.952 1.00 0.00 C ATOM 479 CG LYS A 27 10.928 -2.758 15.728 1.00 0.00 C ATOM 480 CD LYS A 27 11.092 -4.024 14.886 1.00 0.00 C ATOM 481 CE LYS A 27 11.642 -5.209 15.692 1.00 0.00 C ATOM 482 NZ LYS A 27 11.833 -6.408 14.832 1.00 0.00 N ATOM 0 H LYS A 27 8.566 -1.478 15.545 1.00 0.00 H new ATOM 0 HA LYS A 27 8.975 -1.673 18.420 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.560 -3.387 17.764 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.182 -3.584 16.699 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.535 -1.964 15.093 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.911 -2.435 16.070 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.127 -4.298 14.459 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.762 -3.816 14.052 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.592 -4.931 16.148 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.956 -5.448 16.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.206 -7.191 15.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.921 -6.686 14.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.506 -6.186 14.071 1.00 0.00 H new