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 2.181 0.315 4.341 1.00 0.00 N ATOM 335 CA PHE A 18 1.922 0.513 5.775 1.00 0.00 C ATOM 336 C PHE A 18 2.338 -0.707 6.619 1.00 0.00 C ATOM 337 O PHE A 18 2.966 -0.545 7.666 1.00 0.00 O ATOM 338 CB PHE A 18 0.443 0.864 5.989 1.00 0.00 C ATOM 339 CG PHE A 18 0.091 1.257 7.412 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.166 2.605 7.813 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.326 0.278 8.336 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.179 2.973 9.127 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.673 0.647 9.649 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.602 1.995 10.043 1.00 0.00 C ATOM 0 HA PHE A 18 2.538 1.344 6.118 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.177 1.684 5.322 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.166 0.008 5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.489 3.359 7.110 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.379 -0.758 8.036 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.119 4.007 9.431 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.994 -0.105 10.354 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.873 2.279 11.049 1.00 0.00 H new ATOM 354 N ILE A 19 2.056 -1.928 6.144 1.00 0.00 N ATOM 355 CA ILE A 19 2.453 -3.186 6.804 1.00 0.00 C ATOM 356 C ILE A 19 3.981 -3.299 6.918 1.00 0.00 C ATOM 357 O ILE A 19 4.492 -3.722 7.952 1.00 0.00 O ATOM 358 CB ILE A 19 1.869 -4.428 6.082 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.343 -4.301 5.857 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.213 -5.700 6.885 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.263 -5.450 5.041 1.00 0.00 C ATOM 0 H ILE A 19 1.538 -2.075 5.278 1.00 0.00 H new ATOM 0 HA ILE A 19 2.035 -3.160 7.810 1.00 0.00 H new ATOM 0 HB ILE A 19 2.323 -4.497 5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.155 -4.255 6.826 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.138 -3.359 5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.802 -6.573 6.377 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.296 -5.800 6.961 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.784 -5.626 7.884 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.335 -5.289 4.926 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.206 -5.485 4.058 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.091 -6.394 5.558 1.00 0.00 H new ATOM 373 N MET A 20 4.724 -2.889 5.885 1.00 0.00 N ATOM 374 CA MET A 20 6.194 -2.883 5.875 1.00 0.00 C ATOM 375 C MET A 20 6.767 -1.838 6.849 1.00 0.00 C ATOM 376 O MET A 20 7.671 -2.148 7.627 1.00 0.00 O ATOM 377 CB MET A 20 6.710 -2.627 4.447 1.00 0.00 C ATOM 378 CG MET A 20 6.266 -3.708 3.446 1.00 0.00 C ATOM 379 SD MET A 20 7.496 -4.996 3.102 1.00 0.00 S ATOM 380 CE MET A 20 8.464 -4.143 1.824 1.00 0.00 C ATOM 0 H MET A 20 4.315 -2.545 5.016 1.00 0.00 H new ATOM 0 HA MET A 20 6.535 -3.863 6.210 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.353 -1.655 4.106 1.00 0.00 H new ATOM 0 HB3 MET A 20 7.799 -2.579 4.463 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.362 -4.184 3.827 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.999 -3.223 2.507 1.00 0.00 H new ATOM 0 HE1 MET A 20 9.274 -4.790 1.489 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.819 -3.902 0.979 1.00 0.00 H new ATOM 0 HE3 MET A 20 8.881 -3.224 2.236 1.00 0.00 H new ATOM 390 N ILE A 21 6.227 -0.611 6.835 1.00 0.00 N ATOM 391 CA ILE A 21 6.654 0.504 7.698 1.00 0.00 C ATOM 392 C ILE A 21 6.405 0.167 9.177 1.00 0.00 C ATOM 393 O ILE A 21 7.338 0.165 9.982 1.00 0.00 O ATOM 394 CB ILE A 21 5.920 1.806 7.280 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.306 2.247 5.848 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.227 2.950 8.264 1.00 0.00 C ATOM 397 CD1 ILE A 21 5.311 3.247 5.239 1.00 0.00 C ATOM 0 H ILE A 21 5.463 -0.358 6.209 1.00 0.00 H new ATOM 0 HA ILE A 21 7.725 0.663 7.574 1.00 0.00 H new ATOM 0 HB ILE A 21 4.852 1.587 7.300 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.299 2.697 5.867 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.367 1.368 5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.701 3.851 7.949 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.898 2.668 9.264 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.300 3.141 8.276 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.636 3.518 4.235 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.322 2.792 5.190 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.268 4.142 5.860 1.00 0.00 H new ATOM 409 N VAL A 22 5.170 -0.195 9.541 1.00 0.00 N ATOM 410 CA VAL A 22 4.818 -0.577 10.919 1.00 0.00 C ATOM 411 C VAL A 22 5.471 -1.898 11.311 1.00 0.00 C ATOM 412 O VAL A 22 5.887 -2.039 12.455 1.00 0.00 O ATOM 413 CB VAL A 22 3.295 -0.619 11.131 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.912 -0.981 12.573 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.698 0.768 10.849 1.00 0.00 C ATOM 0 H VAL A 22 4.385 -0.232 8.891 1.00 0.00 H new ATOM 0 HA VAL A 22 5.212 0.196 11.579 1.00 0.00 H new ATOM 0 HB VAL A 22 2.909 -1.381 10.453 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.826 -0.997 12.668 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.312 -1.964 12.820 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.325 -0.239 13.256 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.619 0.737 10.999 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.138 1.498 11.528 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.913 1.054 9.819 1.00 0.00 H new ATOM 425 N GLY A 23 5.671 -2.834 10.380 1.00 0.00 N ATOM 426 CA GLY A 23 6.320 -4.122 10.647 1.00 0.00 C ATOM 427 C GLY A 23 7.731 -4.015 11.252 1.00 0.00 C ATOM 428 O GLY A 23 8.171 -4.938 11.942 1.00 0.00 O ATOM 0 H GLY A 23 5.384 -2.718 9.408 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.691 -4.697 11.326 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.380 -4.684 9.715 1.00 0.00 H new ATOM 432 N GLY A 24 8.427 -2.891 11.030 1.00 0.00 N ATOM 433 CA GLY A 24 9.738 -2.573 11.613 1.00 0.00 C ATOM 434 C GLY A 24 9.697 -1.492 12.706 1.00 0.00 C ATOM 435 O GLY A 24 10.556 -1.489 13.589 1.00 0.00 O ATOM 0 H GLY A 24 8.080 -2.152 10.418 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.166 -3.483 12.034 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.407 -2.244 10.817 1.00 0.00 H new ATOM 439 N LEU A 25 8.700 -0.595 12.692 1.00 0.00 N ATOM 440 CA LEU A 25 8.521 0.462 13.702 1.00 0.00 C ATOM 441 C LEU A 25 7.699 0.029 14.932 1.00 0.00 C ATOM 442 O LEU A 25 7.804 0.667 15.978 1.00 0.00 O ATOM 443 CB LEU A 25 7.881 1.703 13.052 1.00 0.00 C ATOM 444 CG LEU A 25 8.752 2.422 12.005 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.972 3.613 11.447 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.065 2.958 12.583 1.00 0.00 C ATOM 0 H LEU A 25 7.983 -0.582 11.967 1.00 0.00 H new ATOM 0 HA LEU A 25 9.518 0.694 14.075 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.946 1.403 12.578 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.626 2.414 13.838 1.00 0.00 H new ATOM 0 HG LEU A 25 8.994 1.688 11.237 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.579 4.130 10.704 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.052 3.259 10.981 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.728 4.300 12.257 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.634 3.454 11.796 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.848 3.671 13.378 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.649 2.131 12.987 1.00 0.00 H new ATOM 458 N VAL A 26 6.912 -1.050 14.855 1.00 0.00 N ATOM 459 CA VAL A 26 6.130 -1.594 15.983 1.00 0.00 C ATOM 460 C VAL A 26 7.030 -2.154 17.092 1.00 0.00 C ATOM 461 O VAL A 26 6.738 -1.984 18.278 1.00 0.00 O ATOM 462 CB VAL A 26 5.110 -2.645 15.488 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.730 -3.969 15.015 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.043 -2.952 16.541 1.00 0.00 C ATOM 0 H VAL A 26 6.795 -1.583 13.993 1.00 0.00 H new ATOM 0 HA VAL A 26 5.572 -0.768 16.424 1.00 0.00 H new ATOM 0 HB VAL A 26 4.656 -2.170 14.618 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.940 -4.644 14.686 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.411 -3.776 14.186 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.280 -4.427 15.837 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.348 -3.695 16.149 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.521 -3.340 17.441 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.499 -2.039 16.784 1.00 0.00 H new ATOM 474 N LYS A 27 8.148 -2.789 16.709 1.00 0.00 N ATOM 475 CA LYS A 27 9.133 -3.390 17.624 1.00 0.00 C ATOM 476 C LYS A 27 10.141 -2.379 18.202 1.00 0.00 C ATOM 477 O LYS A 27 10.575 -2.566 19.339 1.00 0.00 O ATOM 478 CB LYS A 27 9.791 -4.613 16.945 1.00 0.00 C ATOM 479 CG LYS A 27 10.665 -4.356 15.700 1.00 0.00 C ATOM 480 CD LYS A 27 12.131 -4.046 16.037 1.00 0.00 C ATOM 481 CE LYS A 27 12.960 -3.801 14.771 1.00 0.00 C ATOM 482 NZ LYS A 27 14.291 -3.231 15.107 1.00 0.00 N ATOM 0 H LYS A 27 8.400 -2.902 15.727 1.00 0.00 H new ATOM 0 HA LYS A 27 8.602 -3.743 18.508 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.407 -5.119 17.689 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.999 -5.306 16.662 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.626 -5.231 15.051 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.245 -3.523 15.136 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.179 -3.167 16.680 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.560 -4.876 16.599 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.088 -4.738 14.229 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.426 -3.120 14.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.832 -3.075 14.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.166 -2.326 15.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.808 -3.893 15.720 1.00 0.00 H new