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 2.522 -0.536 3.441 1.00 0.00 N ATOM 335 CA PHE A 18 2.261 0.132 4.717 1.00 0.00 C ATOM 336 C PHE A 18 2.435 -0.834 5.903 1.00 0.00 C ATOM 337 O PHE A 18 3.138 -0.515 6.860 1.00 0.00 O ATOM 338 CB PHE A 18 0.871 0.784 4.695 1.00 0.00 C ATOM 339 CG PHE A 18 0.707 1.853 5.759 1.00 0.00 C ATOM 340 CD1 PHE A 18 1.106 3.175 5.486 1.00 0.00 C ATOM 341 CD2 PHE A 18 0.196 1.527 7.031 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.994 4.168 6.476 1.00 0.00 C ATOM 343 CE2 PHE A 18 0.082 2.522 8.021 1.00 0.00 C ATOM 344 CZ PHE A 18 0.483 3.841 7.745 1.00 0.00 C ATOM 0 HA PHE A 18 2.998 0.923 4.856 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.697 1.225 3.713 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.112 0.015 4.838 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.500 3.428 4.513 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.108 0.514 7.247 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.300 5.181 6.262 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.314 2.271 8.994 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.399 4.602 8.506 1.00 0.00 H new ATOM 354 N ILE A 19 1.867 -2.044 5.816 1.00 0.00 N ATOM 355 CA ILE A 19 1.980 -3.086 6.853 1.00 0.00 C ATOM 356 C ILE A 19 3.444 -3.482 7.098 1.00 0.00 C ATOM 357 O ILE A 19 3.888 -3.455 8.246 1.00 0.00 O ATOM 358 CB ILE A 19 1.120 -4.338 6.544 1.00 0.00 C ATOM 359 CG1 ILE A 19 -0.318 -3.973 6.109 1.00 0.00 C ATOM 360 CG2 ILE A 19 1.080 -5.233 7.799 1.00 0.00 C ATOM 361 CD1 ILE A 19 -1.176 -5.177 5.698 1.00 0.00 C ATOM 0 H ILE A 19 1.308 -2.334 5.014 1.00 0.00 H new ATOM 0 HA ILE A 19 1.584 -2.644 7.768 1.00 0.00 H new ATOM 0 HB ILE A 19 1.578 -4.867 5.708 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.812 -3.452 6.929 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.267 -3.276 5.273 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.478 -6.118 7.595 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.093 -5.536 8.062 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.641 -4.678 8.628 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.169 -4.834 5.407 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.708 -5.687 4.856 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.262 -5.866 6.538 1.00 0.00 H new ATOM 373 N MET A 20 4.211 -3.837 6.057 1.00 0.00 N ATOM 374 CA MET A 20 5.616 -4.259 6.225 1.00 0.00 C ATOM 375 C MET A 20 6.510 -3.159 6.833 1.00 0.00 C ATOM 376 O MET A 20 7.423 -3.472 7.600 1.00 0.00 O ATOM 377 CB MET A 20 6.201 -4.835 4.921 1.00 0.00 C ATOM 378 CG MET A 20 6.393 -3.812 3.804 1.00 0.00 C ATOM 379 SD MET A 20 7.178 -4.448 2.295 1.00 0.00 S ATOM 380 CE MET A 20 5.787 -5.311 1.508 1.00 0.00 C ATOM 0 H MET A 20 3.886 -3.842 5.090 1.00 0.00 H new ATOM 0 HA MET A 20 5.606 -5.067 6.956 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.163 -5.296 5.143 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.543 -5.627 4.562 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.419 -3.399 3.541 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.995 -2.988 4.188 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.118 -5.754 0.568 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.424 -6.096 2.171 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.983 -4.602 1.312 1.00 0.00 H new ATOM 390 N ILE A 21 6.232 -1.880 6.545 1.00 0.00 N ATOM 391 CA ILE A 21 6.933 -0.730 7.140 1.00 0.00 C ATOM 392 C ILE A 21 6.551 -0.589 8.624 1.00 0.00 C ATOM 393 O ILE A 21 7.424 -0.598 9.496 1.00 0.00 O ATOM 394 CB ILE A 21 6.633 0.565 6.349 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.223 0.517 4.921 1.00 0.00 C ATOM 396 CG2 ILE A 21 7.201 1.780 7.104 1.00 0.00 C ATOM 397 CD1 ILE A 21 6.589 1.562 3.992 1.00 0.00 C ATOM 0 H ILE A 21 5.504 -1.610 5.883 1.00 0.00 H new ATOM 0 HA ILE A 21 8.008 -0.903 7.083 1.00 0.00 H new ATOM 0 HB ILE A 21 5.550 0.655 6.259 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.299 0.683 4.969 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.072 -0.478 4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.987 2.690 6.543 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.739 1.844 8.089 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.279 1.668 7.215 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.037 1.488 3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.516 1.381 3.920 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.763 2.560 4.395 1.00 0.00 H new ATOM 409 N VAL A 22 5.251 -0.505 8.933 1.00 0.00 N ATOM 410 CA VAL A 22 4.730 -0.399 10.311 1.00 0.00 C ATOM 411 C VAL A 22 5.172 -1.578 11.172 1.00 0.00 C ATOM 412 O VAL A 22 5.486 -1.377 12.339 1.00 0.00 O ATOM 413 CB VAL A 22 3.196 -0.274 10.322 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.581 -0.232 11.727 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.763 1.040 9.658 1.00 0.00 C ATOM 0 H VAL A 22 4.516 -0.508 8.225 1.00 0.00 H new ATOM 0 HA VAL A 22 5.151 0.510 10.741 1.00 0.00 H new ATOM 0 HB VAL A 22 2.849 -1.163 9.795 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.498 -0.143 11.647 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.832 -1.148 12.261 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.976 0.625 12.272 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.676 1.114 9.673 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.192 1.881 10.202 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.114 1.059 8.626 1.00 0.00 H new ATOM 425 N GLY A 23 5.307 -2.781 10.607 1.00 0.00 N ATOM 426 CA GLY A 23 5.793 -3.966 11.317 1.00 0.00 C ATOM 427 C GLY A 23 7.167 -3.789 11.992 1.00 0.00 C ATOM 428 O GLY A 23 7.468 -4.488 12.962 1.00 0.00 O ATOM 0 H GLY A 23 5.078 -2.961 9.629 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.062 -4.244 12.077 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.852 -4.796 10.613 1.00 0.00 H new ATOM 432 N GLY A 24 7.987 -2.843 11.509 1.00 0.00 N ATOM 433 CA GLY A 24 9.284 -2.456 12.080 1.00 0.00 C ATOM 434 C GLY A 24 9.305 -1.052 12.710 1.00 0.00 C ATOM 435 O GLY A 24 10.150 -0.790 13.565 1.00 0.00 O ATOM 0 H GLY A 24 7.753 -2.305 10.675 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.566 -3.186 12.839 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.041 -2.501 11.297 1.00 0.00 H new ATOM 439 N LEU A 25 8.381 -0.152 12.338 1.00 0.00 N ATOM 440 CA LEU A 25 8.264 1.202 12.910 1.00 0.00 C ATOM 441 C LEU A 25 7.325 1.308 14.128 1.00 0.00 C ATOM 442 O LEU A 25 7.452 2.253 14.906 1.00 0.00 O ATOM 443 CB LEU A 25 7.821 2.204 11.826 1.00 0.00 C ATOM 444 CG LEU A 25 8.840 2.483 10.705 1.00 0.00 C ATOM 445 CD1 LEU A 25 8.307 3.624 9.836 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.212 2.916 11.228 1.00 0.00 C ATOM 0 H LEU A 25 7.683 -0.346 11.620 1.00 0.00 H new ATOM 0 HA LEU A 25 9.261 1.445 13.277 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.903 1.833 11.371 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.577 3.149 12.311 1.00 0.00 H new ATOM 0 HG LEU A 25 8.965 1.551 10.154 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.017 3.835 9.036 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.349 3.335 9.404 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.175 4.516 10.448 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.882 3.096 10.387 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.107 3.831 11.811 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.626 2.129 11.859 1.00 0.00 H new ATOM 458 N VAL A 26 6.411 0.354 14.341 1.00 0.00 N ATOM 459 CA VAL A 26 5.478 0.333 15.489 1.00 0.00 C ATOM 460 C VAL A 26 6.209 0.224 16.836 1.00 0.00 C ATOM 461 O VAL A 26 5.786 0.819 17.829 1.00 0.00 O ATOM 462 CB VAL A 26 4.428 -0.788 15.313 1.00 0.00 C ATOM 463 CG1 VAL A 26 4.999 -2.210 15.427 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.258 -0.647 16.289 1.00 0.00 C ATOM 0 H VAL A 26 6.292 -0.441 13.714 1.00 0.00 H new ATOM 0 HA VAL A 26 4.955 1.289 15.505 1.00 0.00 H new ATOM 0 HB VAL A 26 4.074 -0.654 14.291 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.197 -2.936 15.291 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.758 -2.360 14.659 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.447 -2.344 16.411 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.548 -1.458 16.125 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.630 -0.692 17.312 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.761 0.309 16.125 1.00 0.00 H new ATOM 474 N LYS A 27 7.334 -0.506 16.858 1.00 0.00 N ATOM 475 CA LYS A 27 8.202 -0.711 18.031 1.00 0.00 C ATOM 476 C LYS A 27 9.240 0.405 18.246 1.00 0.00 C ATOM 477 O LYS A 27 9.639 0.641 19.390 1.00 0.00 O ATOM 478 CB LYS A 27 8.881 -2.089 17.910 1.00 0.00 C ATOM 479 CG LYS A 27 9.996 -2.105 16.851 1.00 0.00 C ATOM 480 CD LYS A 27 10.472 -3.505 16.469 1.00 0.00 C ATOM 481 CE LYS A 27 11.077 -4.268 17.656 1.00 0.00 C ATOM 482 NZ LYS A 27 11.477 -5.649 17.277 1.00 0.00 N ATOM 0 H LYS A 27 7.679 -0.989 16.028 1.00 0.00 H new ATOM 0 HA LYS A 27 7.568 -0.675 18.917 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.298 -2.371 18.877 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.132 -2.839 17.655 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.639 -1.597 15.955 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.846 -1.533 17.224 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.633 -4.073 16.067 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.215 -3.428 15.675 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.946 -3.728 18.031 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.352 -4.309 18.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.881 -6.133 18.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.643 -6.173 16.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.187 -5.609 16.518 1.00 0.00 H new