USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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 -145:sc= 0 (180deg=-0.0112) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.377) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 1.982 -0.977 3.875 1.00 0.00 N ATOM 335 CA PHE A 18 1.612 -0.990 5.295 1.00 0.00 C ATOM 336 C PHE A 18 2.484 -1.956 6.114 1.00 0.00 C ATOM 337 O PHE A 18 2.979 -1.584 7.177 1.00 0.00 O ATOM 338 CB PHE A 18 0.120 -1.319 5.443 1.00 0.00 C ATOM 339 CG PHE A 18 -0.393 -1.175 6.863 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.720 0.099 7.365 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.526 -2.306 7.693 1.00 0.00 C ATOM 342 CE1 PHE A 18 -1.191 0.243 8.683 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.998 -2.164 9.011 1.00 0.00 C ATOM 344 CZ PHE A 18 -1.336 -0.890 9.504 1.00 0.00 C ATOM 0 HA PHE A 18 1.794 0.006 5.699 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.455 -0.663 4.789 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.054 -2.340 5.104 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.609 0.970 6.736 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.265 -3.284 7.317 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.441 1.222 9.064 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.101 -3.033 9.644 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.707 -0.782 10.513 1.00 0.00 H new ATOM 354 N ILE A 19 2.738 -3.168 5.602 1.00 0.00 N ATOM 355 CA ILE A 19 3.619 -4.164 6.237 1.00 0.00 C ATOM 356 C ILE A 19 5.051 -3.620 6.383 1.00 0.00 C ATOM 357 O ILE A 19 5.658 -3.772 7.442 1.00 0.00 O ATOM 358 CB ILE A 19 3.605 -5.515 5.475 1.00 0.00 C ATOM 359 CG1 ILE A 19 2.161 -6.021 5.239 1.00 0.00 C ATOM 360 CG2 ILE A 19 4.417 -6.564 6.262 1.00 0.00 C ATOM 361 CD1 ILE A 19 2.072 -7.288 4.377 1.00 0.00 C ATOM 0 H ILE A 19 2.333 -3.491 4.723 1.00 0.00 H new ATOM 0 HA ILE A 19 3.228 -4.355 7.236 1.00 0.00 H new ATOM 0 HB ILE A 19 4.062 -5.359 4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.695 -6.218 6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.584 -5.229 4.762 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.405 -7.512 5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.446 -6.221 6.370 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.975 -6.701 7.249 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.027 -7.576 4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.506 -7.092 3.397 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.619 -8.097 4.861 1.00 0.00 H new ATOM 373 N MET A 20 5.585 -2.942 5.359 1.00 0.00 N ATOM 374 CA MET A 20 6.899 -2.280 5.409 1.00 0.00 C ATOM 375 C MET A 20 6.953 -1.151 6.455 1.00 0.00 C ATOM 376 O MET A 20 7.904 -1.090 7.237 1.00 0.00 O ATOM 377 CB MET A 20 7.277 -1.747 4.017 1.00 0.00 C ATOM 378 CG MET A 20 7.691 -2.870 3.054 1.00 0.00 C ATOM 379 SD MET A 20 9.452 -3.310 3.100 1.00 0.00 S ATOM 380 CE MET A 20 10.148 -1.907 2.177 1.00 0.00 C ATOM 0 H MET A 20 5.113 -2.835 4.461 1.00 0.00 H new ATOM 0 HA MET A 20 7.627 -3.030 5.718 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.430 -1.205 3.596 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.096 -1.034 4.114 1.00 0.00 H new ATOM 0 HG2 MET A 20 7.104 -3.759 3.283 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.433 -2.570 2.038 1.00 0.00 H new ATOM 0 HE1 MET A 20 10.998 -2.247 1.585 1.00 0.00 H new ATOM 0 HE2 MET A 20 9.387 -1.493 1.515 1.00 0.00 H new ATOM 0 HE3 MET A 20 10.477 -1.139 2.877 1.00 0.00 H new ATOM 390 N ILE A 21 5.942 -0.270 6.500 1.00 0.00 N ATOM 391 CA ILE A 21 5.864 0.843 7.463 1.00 0.00 C ATOM 392 C ILE A 21 5.755 0.315 8.903 1.00 0.00 C ATOM 393 O ILE A 21 6.589 0.642 9.750 1.00 0.00 O ATOM 394 CB ILE A 21 4.680 1.783 7.122 1.00 0.00 C ATOM 395 CG1 ILE A 21 4.878 2.503 5.768 1.00 0.00 C ATOM 396 CG2 ILE A 21 4.510 2.832 8.238 1.00 0.00 C ATOM 397 CD1 ILE A 21 3.575 3.103 5.216 1.00 0.00 C ATOM 0 H ILE A 21 5.146 -0.309 5.863 1.00 0.00 H new ATOM 0 HA ILE A 21 6.784 1.422 7.389 1.00 0.00 H new ATOM 0 HB ILE A 21 3.785 1.165 7.044 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.616 3.296 5.888 1.00 0.00 H new ATOM 0 HG13 ILE A 21 5.284 1.798 5.043 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.677 3.491 7.994 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.310 2.328 9.184 1.00 0.00 H new ATOM 0 HG23 ILE A 21 5.423 3.420 8.327 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.776 3.595 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.843 2.309 5.067 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.181 3.831 5.925 1.00 0.00 H new ATOM 409 N VAL A 22 4.771 -0.546 9.187 1.00 0.00 N ATOM 410 CA VAL A 22 4.572 -1.136 10.524 1.00 0.00 C ATOM 411 C VAL A 22 5.752 -2.019 10.915 1.00 0.00 C ATOM 412 O VAL A 22 6.145 -2.006 12.075 1.00 0.00 O ATOM 413 CB VAL A 22 3.247 -1.911 10.619 1.00 0.00 C ATOM 414 CG1 VAL A 22 3.015 -2.530 12.005 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.072 -0.953 10.377 1.00 0.00 C ATOM 0 H VAL A 22 4.087 -0.857 8.497 1.00 0.00 H new ATOM 0 HA VAL A 22 4.515 -0.311 11.234 1.00 0.00 H new ATOM 0 HB VAL A 22 3.307 -2.703 9.872 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.065 -3.064 12.011 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.823 -3.225 12.233 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.992 -1.741 12.757 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.134 -1.504 10.445 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.085 -0.164 11.129 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.162 -0.510 9.385 1.00 0.00 H new ATOM 425 N GLY A 23 6.395 -2.699 9.965 1.00 0.00 N ATOM 426 CA GLY A 23 7.580 -3.523 10.212 1.00 0.00 C ATOM 427 C GLY A 23 8.750 -2.773 10.877 1.00 0.00 C ATOM 428 O GLY A 23 9.575 -3.400 11.546 1.00 0.00 O ATOM 0 H GLY A 23 6.103 -2.693 8.988 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.297 -4.364 10.845 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.923 -3.938 9.264 1.00 0.00 H new ATOM 432 N GLY A 24 8.810 -1.442 10.728 1.00 0.00 N ATOM 433 CA GLY A 24 9.787 -0.553 11.372 1.00 0.00 C ATOM 434 C GLY A 24 9.202 0.349 12.471 1.00 0.00 C ATOM 435 O GLY A 24 9.952 0.801 13.337 1.00 0.00 O ATOM 0 H GLY A 24 8.154 -0.936 10.133 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.583 -1.160 11.804 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.245 0.076 10.609 1.00 0.00 H new ATOM 439 N LEU A 25 7.886 0.602 12.480 1.00 0.00 N ATOM 440 CA LEU A 25 7.201 1.388 13.521 1.00 0.00 C ATOM 441 C LEU A 25 6.719 0.560 14.727 1.00 0.00 C ATOM 442 O LEU A 25 6.639 1.096 15.830 1.00 0.00 O ATOM 443 CB LEU A 25 6.019 2.166 12.911 1.00 0.00 C ATOM 444 CG LEU A 25 6.406 3.336 11.984 1.00 0.00 C ATOM 445 CD1 LEU A 25 5.137 4.076 11.557 1.00 0.00 C ATOM 446 CD2 LEU A 25 7.324 4.353 12.667 1.00 0.00 C ATOM 0 H LEU A 25 7.256 0.262 11.754 1.00 0.00 H new ATOM 0 HA LEU A 25 7.950 2.078 13.910 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.399 1.469 12.348 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.405 2.556 13.723 1.00 0.00 H new ATOM 0 HG LEU A 25 6.937 2.906 11.135 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.403 4.905 10.901 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.477 3.390 11.026 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.626 4.461 12.439 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.564 5.154 11.968 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.820 4.771 13.538 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.243 3.859 12.982 1.00 0.00 H new ATOM 458 N VAL A 26 6.443 -0.740 14.568 1.00 0.00 N ATOM 459 CA VAL A 26 5.949 -1.632 15.643 1.00 0.00 C ATOM 460 C VAL A 26 6.913 -1.722 16.837 1.00 0.00 C ATOM 461 O VAL A 26 6.483 -1.881 17.981 1.00 0.00 O ATOM 462 CB VAL A 26 5.613 -3.028 15.074 1.00 0.00 C ATOM 463 CG1 VAL A 26 6.840 -3.848 14.649 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.767 -3.867 16.035 1.00 0.00 C ATOM 0 H VAL A 26 6.556 -1.218 13.674 1.00 0.00 H new ATOM 0 HA VAL A 26 5.034 -1.188 16.034 1.00 0.00 H new ATOM 0 HB VAL A 26 5.035 -2.806 14.177 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.516 -4.814 14.261 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.386 -3.311 13.874 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.490 -4.003 15.510 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.560 -4.838 15.585 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.310 -4.009 16.969 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.827 -3.353 16.236 1.00 0.00 H new ATOM 474 N LYS A 27 8.218 -1.570 16.576 1.00 0.00 N ATOM 475 CA LYS A 27 9.303 -1.562 17.571 1.00 0.00 C ATOM 476 C LYS A 27 9.573 -0.190 18.215 1.00 0.00 C ATOM 477 O LYS A 27 10.274 -0.141 19.230 1.00 0.00 O ATOM 478 CB LYS A 27 10.573 -2.135 16.910 1.00 0.00 C ATOM 479 CG LYS A 27 11.237 -1.177 15.900 1.00 0.00 C ATOM 480 CD LYS A 27 12.511 -0.468 16.394 1.00 0.00 C ATOM 481 CE LYS A 27 13.770 -1.351 16.367 1.00 0.00 C ATOM 482 NZ LYS A 27 14.022 -2.054 17.654 1.00 0.00 N ATOM 0 H LYS A 27 8.563 -1.444 15.625 1.00 0.00 H new ATOM 0 HA LYS A 27 8.985 -2.187 18.405 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.295 -2.385 17.688 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.318 -3.065 16.401 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.482 -1.740 15.000 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.509 -0.418 15.613 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.685 0.414 15.778 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.347 -0.118 17.413 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.671 -2.089 15.571 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.634 -0.733 16.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.046 -2.182 17.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.640 -1.489 18.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.556 -2.984 17.639 1.00 0.00 H new