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 2.917 0.367 3.649 1.00 0.00 N ATOM 335 CA PHE A 18 2.475 0.685 5.009 1.00 0.00 C ATOM 336 C PHE A 18 2.760 -0.488 5.962 1.00 0.00 C ATOM 337 O PHE A 18 3.306 -0.288 7.044 1.00 0.00 O ATOM 338 CB PHE A 18 0.988 1.066 4.993 1.00 0.00 C ATOM 339 CG PHE A 18 0.495 1.704 6.279 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.646 3.090 6.476 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.119 0.919 7.275 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.186 3.690 7.661 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.582 1.522 8.461 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.427 2.906 8.655 1.00 0.00 C ATOM 0 HA PHE A 18 3.038 1.540 5.382 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.810 1.755 4.167 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.397 0.172 4.795 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.117 3.694 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.235 -0.145 7.129 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.303 4.753 7.808 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.057 0.921 9.222 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.778 3.367 9.566 1.00 0.00 H new ATOM 354 N ILE A 19 2.469 -1.722 5.532 1.00 0.00 N ATOM 355 CA ILE A 19 2.717 -2.949 6.304 1.00 0.00 C ATOM 356 C ILE A 19 4.210 -3.113 6.638 1.00 0.00 C ATOM 357 O ILE A 19 4.547 -3.279 7.809 1.00 0.00 O ATOM 358 CB ILE A 19 2.157 -4.210 5.600 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.684 -4.021 5.160 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.278 -5.412 6.558 1.00 0.00 C ATOM 361 CD1 ILE A 19 0.119 -5.197 4.353 1.00 0.00 C ATOM 0 H ILE A 19 2.047 -1.900 4.621 1.00 0.00 H new ATOM 0 HA ILE A 19 2.175 -2.843 7.243 1.00 0.00 H new ATOM 0 HB ILE A 19 2.740 -4.389 4.697 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.067 -3.872 6.046 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.608 -3.113 4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.886 -6.306 6.072 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.326 -5.568 6.815 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.708 -5.213 7.465 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.916 -4.989 4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.710 -5.334 3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.161 -6.105 4.955 1.00 0.00 H new ATOM 373 N MET A 20 5.114 -3.049 5.649 1.00 0.00 N ATOM 374 CA MET A 20 6.564 -3.191 5.896 1.00 0.00 C ATOM 375 C MET A 20 7.136 -2.105 6.830 1.00 0.00 C ATOM 376 O MET A 20 8.035 -2.395 7.621 1.00 0.00 O ATOM 377 CB MET A 20 7.364 -3.278 4.581 1.00 0.00 C ATOM 378 CG MET A 20 7.230 -2.042 3.699 1.00 0.00 C ATOM 379 SD MET A 20 8.305 -1.973 2.241 1.00 0.00 S ATOM 380 CE MET A 20 9.809 -1.310 3.009 1.00 0.00 C ATOM 0 H MET A 20 4.871 -2.900 4.670 1.00 0.00 H new ATOM 0 HA MET A 20 6.680 -4.138 6.424 1.00 0.00 H new ATOM 0 HB2 MET A 20 8.417 -3.433 4.816 1.00 0.00 H new ATOM 0 HB3 MET A 20 7.031 -4.151 4.020 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.195 -1.972 3.364 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.428 -1.162 4.311 1.00 0.00 H new ATOM 0 HE1 MET A 20 10.586 -1.200 2.252 1.00 0.00 H new ATOM 0 HE2 MET A 20 9.593 -0.337 3.451 1.00 0.00 H new ATOM 0 HE3 MET A 20 10.153 -1.993 3.785 1.00 0.00 H new ATOM 390 N ILE A 21 6.601 -0.878 6.784 1.00 0.00 N ATOM 391 CA ILE A 21 6.974 0.224 7.687 1.00 0.00 C ATOM 392 C ILE A 21 6.471 -0.062 9.112 1.00 0.00 C ATOM 393 O ILE A 21 7.263 -0.096 10.056 1.00 0.00 O ATOM 394 CB ILE A 21 6.439 1.570 7.140 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.134 1.949 5.810 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.648 2.702 8.162 1.00 0.00 C ATOM 397 CD1 ILE A 21 6.371 3.019 5.015 1.00 0.00 C ATOM 0 H ILE A 21 5.884 -0.616 6.107 1.00 0.00 H new ATOM 0 HA ILE A 21 8.060 0.300 7.734 1.00 0.00 H new ATOM 0 HB ILE A 21 5.372 1.443 6.959 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.140 2.311 6.023 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.241 1.055 5.195 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.264 3.637 7.753 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.117 2.463 9.083 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.712 2.809 8.374 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.910 3.241 4.094 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.374 2.651 4.773 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.287 3.926 5.613 1.00 0.00 H new ATOM 409 N VAL A 22 5.169 -0.326 9.280 1.00 0.00 N ATOM 410 CA VAL A 22 4.546 -0.645 10.581 1.00 0.00 C ATOM 411 C VAL A 22 5.177 -1.879 11.214 1.00 0.00 C ATOM 412 O VAL A 22 5.386 -1.888 12.422 1.00 0.00 O ATOM 413 CB VAL A 22 3.025 -0.833 10.443 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.324 -1.249 11.745 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.361 0.485 10.028 1.00 0.00 C ATOM 0 H VAL A 22 4.504 -0.325 8.506 1.00 0.00 H new ATOM 0 HA VAL A 22 4.727 0.205 11.239 1.00 0.00 H new ATOM 0 HB VAL A 22 2.915 -1.624 9.701 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.255 -1.361 11.563 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.734 -2.197 12.092 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.485 -0.484 12.505 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.285 0.337 9.934 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.558 1.245 10.784 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.767 0.811 9.071 1.00 0.00 H new ATOM 425 N GLY A 23 5.579 -2.877 10.425 1.00 0.00 N ATOM 426 CA GLY A 23 6.262 -4.078 10.910 1.00 0.00 C ATOM 427 C GLY A 23 7.552 -3.802 11.707 1.00 0.00 C ATOM 428 O GLY A 23 7.960 -4.639 12.516 1.00 0.00 O ATOM 0 H GLY A 23 5.437 -2.874 9.415 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.574 -4.642 11.540 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.505 -4.712 10.057 1.00 0.00 H new ATOM 432 N GLY A 24 8.175 -2.631 11.511 1.00 0.00 N ATOM 433 CA GLY A 24 9.350 -2.146 12.248 1.00 0.00 C ATOM 434 C GLY A 24 9.074 -0.948 13.172 1.00 0.00 C ATOM 435 O GLY A 24 9.833 -0.730 14.116 1.00 0.00 O ATOM 0 H GLY A 24 7.860 -1.967 10.803 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.752 -2.964 12.846 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.122 -1.866 11.532 1.00 0.00 H new ATOM 439 N LEU A 25 7.994 -0.184 12.951 1.00 0.00 N ATOM 440 CA LEU A 25 7.584 0.939 13.812 1.00 0.00 C ATOM 441 C LEU A 25 6.634 0.545 14.959 1.00 0.00 C ATOM 442 O LEU A 25 6.609 1.235 15.976 1.00 0.00 O ATOM 443 CB LEU A 25 6.946 2.063 12.972 1.00 0.00 C ATOM 444 CG LEU A 25 7.890 2.810 12.008 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.145 4.008 11.416 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.147 3.351 12.693 1.00 0.00 C ATOM 0 H LEU A 25 7.370 -0.330 12.157 1.00 0.00 H new ATOM 0 HA LEU A 25 8.502 1.292 14.282 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.130 1.635 12.390 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.504 2.791 13.652 1.00 0.00 H new ATOM 0 HG LEU A 25 8.197 2.089 11.250 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.803 4.544 10.732 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.266 3.658 10.874 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.834 4.676 12.219 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.768 3.865 11.960 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.861 4.049 13.480 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.709 2.524 13.128 1.00 0.00 H new ATOM 458 N VAL A 26 5.882 -0.557 14.851 1.00 0.00 N ATOM 459 CA VAL A 26 4.936 -1.026 15.889 1.00 0.00 C ATOM 460 C VAL A 26 5.634 -1.364 17.217 1.00 0.00 C ATOM 461 O VAL A 26 5.056 -1.185 18.292 1.00 0.00 O ATOM 462 CB VAL A 26 4.098 -2.212 15.361 1.00 0.00 C ATOM 463 CG1 VAL A 26 4.892 -3.517 15.196 1.00 0.00 C ATOM 464 CG2 VAL A 26 2.865 -2.489 16.224 1.00 0.00 C ATOM 0 H VAL A 26 5.909 -1.162 14.030 1.00 0.00 H new ATOM 0 HA VAL A 26 4.259 -0.201 16.110 1.00 0.00 H new ATOM 0 HB VAL A 26 3.783 -1.886 14.370 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.232 -4.300 14.822 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.707 -3.360 14.489 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.301 -3.818 16.160 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.312 -3.331 15.809 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.178 -2.726 17.241 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.225 -1.607 16.238 1.00 0.00 H new ATOM 474 N LYS A 27 6.897 -1.808 17.146 1.00 0.00 N ATOM 475 CA LYS A 27 7.762 -2.150 18.289 1.00 0.00 C ATOM 476 C LYS A 27 8.558 -0.964 18.867 1.00 0.00 C ATOM 477 O LYS A 27 9.013 -1.053 20.010 1.00 0.00 O ATOM 478 CB LYS A 27 8.677 -3.323 17.881 1.00 0.00 C ATOM 479 CG LYS A 27 9.752 -2.966 16.835 1.00 0.00 C ATOM 480 CD LYS A 27 11.149 -2.652 17.405 1.00 0.00 C ATOM 481 CE LYS A 27 12.086 -3.872 17.416 1.00 0.00 C ATOM 482 NZ LYS A 27 11.847 -4.786 18.565 1.00 0.00 N ATOM 0 H LYS A 27 7.366 -1.945 16.251 1.00 0.00 H new ATOM 0 HA LYS A 27 7.114 -2.449 19.113 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.171 -3.708 18.773 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.058 -4.129 17.486 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.842 -3.796 16.134 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.408 -2.103 16.265 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.605 -1.857 16.815 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.043 -2.274 18.422 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.960 -4.427 16.486 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.120 -3.527 17.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.509 -5.587 18.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.994 -4.270 19.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.870 -5.142 18.528 1.00 0.00 H new