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 2.182 -0.306 4.301 1.00 0.00 N ATOM 335 CA PHE A 18 1.859 -0.251 5.729 1.00 0.00 C ATOM 336 C PHE A 18 2.518 -1.403 6.502 1.00 0.00 C ATOM 337 O PHE A 18 3.198 -1.155 7.497 1.00 0.00 O ATOM 338 CB PHE A 18 0.338 -0.224 5.933 1.00 0.00 C ATOM 339 CG PHE A 18 -0.065 0.017 7.376 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.205 1.335 7.855 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.267 -1.068 8.253 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.545 1.567 9.201 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.605 -0.835 9.598 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.744 0.481 10.073 1.00 0.00 C ATOM 0 HA PHE A 18 2.269 0.674 6.135 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.093 0.557 5.306 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.084 -1.171 5.597 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.051 2.170 7.187 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.162 -2.080 7.891 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.653 2.578 9.564 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.758 -1.669 10.267 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.003 0.658 11.106 1.00 0.00 H new ATOM 354 N ILE A 19 2.390 -2.647 6.023 1.00 0.00 N ATOM 355 CA ILE A 19 3.058 -3.820 6.617 1.00 0.00 C ATOM 356 C ILE A 19 4.583 -3.612 6.686 1.00 0.00 C ATOM 357 O ILE A 19 5.186 -3.848 7.733 1.00 0.00 O ATOM 358 CB ILE A 19 2.691 -5.121 5.862 1.00 0.00 C ATOM 359 CG1 ILE A 19 1.174 -5.423 5.938 1.00 0.00 C ATOM 360 CG2 ILE A 19 3.459 -6.318 6.463 1.00 0.00 C ATOM 361 CD1 ILE A 19 0.687 -6.353 4.816 1.00 0.00 C ATOM 0 H ILE A 19 1.818 -2.873 5.209 1.00 0.00 H new ATOM 0 HA ILE A 19 2.696 -3.929 7.639 1.00 0.00 H new ATOM 0 HB ILE A 19 2.967 -4.974 4.818 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.948 -5.878 6.902 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.620 -4.485 5.890 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.194 -7.228 5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.531 -6.144 6.374 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.195 -6.429 7.515 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.384 -6.526 4.926 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.883 -5.890 3.849 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.216 -7.304 4.877 1.00 0.00 H new ATOM 373 N MET A 20 5.212 -3.137 5.605 1.00 0.00 N ATOM 374 CA MET A 20 6.656 -2.850 5.547 1.00 0.00 C ATOM 375 C MET A 20 7.092 -1.773 6.562 1.00 0.00 C ATOM 376 O MET A 20 8.114 -1.942 7.230 1.00 0.00 O ATOM 377 CB MET A 20 7.054 -2.448 4.116 1.00 0.00 C ATOM 378 CG MET A 20 6.877 -3.597 3.108 1.00 0.00 C ATOM 379 SD MET A 20 8.398 -4.483 2.665 1.00 0.00 S ATOM 380 CE MET A 20 9.029 -3.369 1.378 1.00 0.00 C ATOM 0 H MET A 20 4.727 -2.937 4.730 1.00 0.00 H new ATOM 0 HA MET A 20 7.181 -3.764 5.825 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.451 -1.597 3.801 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.094 -2.121 4.110 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.166 -4.313 3.520 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.433 -3.194 2.198 1.00 0.00 H new ATOM 0 HE1 MET A 20 9.969 -3.760 0.987 1.00 0.00 H new ATOM 0 HE2 MET A 20 8.302 -3.298 0.569 1.00 0.00 H new ATOM 0 HE3 MET A 20 9.196 -2.379 1.803 1.00 0.00 H new ATOM 390 N ILE A 21 6.317 -0.692 6.719 1.00 0.00 N ATOM 391 CA ILE A 21 6.550 0.374 7.713 1.00 0.00 C ATOM 392 C ILE A 21 6.422 -0.173 9.145 1.00 0.00 C ATOM 393 O ILE A 21 7.358 -0.056 9.940 1.00 0.00 O ATOM 394 CB ILE A 21 5.592 1.567 7.469 1.00 0.00 C ATOM 395 CG1 ILE A 21 5.907 2.288 6.138 1.00 0.00 C ATOM 396 CG2 ILE A 21 5.684 2.579 8.626 1.00 0.00 C ATOM 397 CD1 ILE A 21 4.751 3.177 5.654 1.00 0.00 C ATOM 0 H ILE A 21 5.489 -0.527 6.146 1.00 0.00 H new ATOM 0 HA ILE A 21 7.570 0.739 7.594 1.00 0.00 H new ATOM 0 HB ILE A 21 4.582 1.162 7.414 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.801 2.899 6.264 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.133 1.546 5.373 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.004 3.410 8.437 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.408 2.090 9.560 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.705 2.955 8.701 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.029 3.657 4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.862 2.566 5.499 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.540 3.940 6.404 1.00 0.00 H new ATOM 409 N VAL A 22 5.293 -0.811 9.483 1.00 0.00 N ATOM 410 CA VAL A 22 5.064 -1.421 10.808 1.00 0.00 C ATOM 411 C VAL A 22 6.111 -2.486 11.121 1.00 0.00 C ATOM 412 O VAL A 22 6.543 -2.584 12.265 1.00 0.00 O ATOM 413 CB VAL A 22 3.643 -1.999 10.935 1.00 0.00 C ATOM 414 CG1 VAL A 22 3.375 -2.663 12.293 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.609 -0.870 10.809 1.00 0.00 C ATOM 0 H VAL A 22 4.506 -0.921 8.844 1.00 0.00 H new ATOM 0 HA VAL A 22 5.163 -0.624 11.544 1.00 0.00 H new ATOM 0 HB VAL A 22 3.560 -2.744 10.144 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.356 -3.049 12.315 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.077 -3.484 12.442 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.502 -1.929 13.088 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.605 -1.284 10.900 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.772 -0.138 11.600 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.715 -0.386 9.838 1.00 0.00 H new ATOM 425 N GLY A 23 6.613 -3.209 10.118 1.00 0.00 N ATOM 426 CA GLY A 23 7.685 -4.192 10.280 1.00 0.00 C ATOM 427 C GLY A 23 8.967 -3.641 10.936 1.00 0.00 C ATOM 428 O GLY A 23 9.727 -4.411 11.528 1.00 0.00 O ATOM 0 H GLY A 23 6.281 -3.127 9.157 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.312 -5.021 10.882 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.939 -4.598 9.301 1.00 0.00 H new ATOM 432 N GLY A 24 9.195 -2.320 10.867 1.00 0.00 N ATOM 433 CA GLY A 24 10.301 -1.605 11.518 1.00 0.00 C ATOM 434 C GLY A 24 9.874 -0.684 12.676 1.00 0.00 C ATOM 435 O GLY A 24 10.698 -0.389 13.541 1.00 0.00 O ATOM 0 H GLY A 24 8.588 -1.697 10.334 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.016 -2.336 11.897 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.821 -1.008 10.769 1.00 0.00 H new ATOM 439 N LEU A 25 8.606 -0.248 12.732 1.00 0.00 N ATOM 440 CA LEU A 25 8.061 0.604 13.806 1.00 0.00 C ATOM 441 C LEU A 25 7.412 -0.171 14.972 1.00 0.00 C ATOM 442 O LEU A 25 7.254 0.379 16.062 1.00 0.00 O ATOM 443 CB LEU A 25 7.047 1.610 13.227 1.00 0.00 C ATOM 444 CG LEU A 25 7.620 2.670 12.266 1.00 0.00 C ATOM 445 CD1 LEU A 25 6.505 3.650 11.897 1.00 0.00 C ATOM 446 CD2 LEU A 25 8.760 3.491 12.875 1.00 0.00 C ATOM 0 H LEU A 25 7.915 -0.481 12.019 1.00 0.00 H new ATOM 0 HA LEU A 25 8.922 1.122 14.229 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.272 1.052 12.701 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.562 2.125 14.056 1.00 0.00 H new ATOM 0 HG LEU A 25 8.013 2.130 11.405 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.896 4.407 11.217 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.692 3.110 11.411 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.131 4.132 12.800 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.116 4.218 12.144 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.399 4.014 13.761 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.578 2.827 13.154 1.00 0.00 H new ATOM 458 N VAL A 26 7.057 -1.449 14.793 1.00 0.00 N ATOM 459 CA VAL A 26 6.477 -2.298 15.856 1.00 0.00 C ATOM 460 C VAL A 26 7.439 -2.479 17.043 1.00 0.00 C ATOM 461 O VAL A 26 7.005 -2.558 18.195 1.00 0.00 O ATOM 462 CB VAL A 26 6.012 -3.653 15.278 1.00 0.00 C ATOM 463 CG1 VAL A 26 7.160 -4.590 14.878 1.00 0.00 C ATOM 464 CG2 VAL A 26 5.062 -4.390 16.226 1.00 0.00 C ATOM 0 H VAL A 26 7.163 -1.933 13.901 1.00 0.00 H new ATOM 0 HA VAL A 26 5.600 -1.783 16.249 1.00 0.00 H new ATOM 0 HB VAL A 26 5.479 -3.386 14.366 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.750 -5.519 14.482 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.773 -4.109 14.115 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.773 -4.808 15.752 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.762 -5.337 15.777 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.568 -4.581 17.172 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.178 -3.777 16.405 1.00 0.00 H new ATOM 474 N LYS A 27 8.752 -2.499 16.767 1.00 0.00 N ATOM 475 CA LYS A 27 9.832 -2.665 17.755 1.00 0.00 C ATOM 476 C LYS A 27 10.271 -1.365 18.451 1.00 0.00 C ATOM 477 O LYS A 27 10.746 -1.434 19.587 1.00 0.00 O ATOM 478 CB LYS A 27 11.021 -3.377 17.083 1.00 0.00 C ATOM 479 CG LYS A 27 11.757 -2.521 16.030 1.00 0.00 C ATOM 480 CD LYS A 27 13.175 -2.095 16.442 1.00 0.00 C ATOM 481 CE LYS A 27 14.144 -3.283 16.520 1.00 0.00 C ATOM 482 NZ LYS A 27 15.533 -2.834 16.806 1.00 0.00 N ATOM 0 H LYS A 27 9.105 -2.396 15.815 1.00 0.00 H new ATOM 0 HA LYS A 27 9.432 -3.277 18.563 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.732 -3.678 17.852 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.662 -4.289 16.607 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.815 -3.083 15.098 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.166 -1.628 15.827 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.555 -1.366 15.726 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.135 -1.598 17.411 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.815 -3.972 17.298 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.124 -3.833 15.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.162 -3.661 16.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.854 -2.196 16.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.555 -2.331 17.716 1.00 0.00 H new