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 2.315 -0.958 4.302 1.00 0.00 N ATOM 335 CA PHE A 18 1.909 -0.874 5.711 1.00 0.00 C ATOM 336 C PHE A 18 2.654 -1.907 6.577 1.00 0.00 C ATOM 337 O PHE A 18 3.182 -1.562 7.634 1.00 0.00 O ATOM 338 CB PHE A 18 0.387 -1.037 5.827 1.00 0.00 C ATOM 339 CG PHE A 18 -0.136 -0.890 7.245 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.474 0.383 7.745 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.267 -2.022 8.075 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.948 0.522 9.062 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.738 -1.881 9.393 1.00 0.00 C ATOM 344 CZ PHE A 18 -1.083 -0.610 9.885 1.00 0.00 C ATOM 0 HA PHE A 18 2.182 0.111 6.091 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.098 -0.296 5.191 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.105 -2.018 5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.369 1.254 7.116 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.005 -3.000 7.698 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.208 1.499 9.441 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.835 -2.750 10.027 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.452 -0.503 10.895 1.00 0.00 H new ATOM 354 N ILE A 19 2.765 -3.157 6.108 1.00 0.00 N ATOM 355 CA ILE A 19 3.500 -4.235 6.793 1.00 0.00 C ATOM 356 C ILE A 19 4.989 -3.883 6.948 1.00 0.00 C ATOM 357 O ILE A 19 5.554 -4.089 8.021 1.00 0.00 O ATOM 358 CB ILE A 19 3.323 -5.605 6.089 1.00 0.00 C ATOM 359 CG1 ILE A 19 1.837 -5.923 5.788 1.00 0.00 C ATOM 360 CG2 ILE A 19 3.981 -6.705 6.952 1.00 0.00 C ATOM 361 CD1 ILE A 19 1.636 -7.184 4.936 1.00 0.00 C ATOM 0 H ILE A 19 2.341 -3.455 5.229 1.00 0.00 H new ATOM 0 HA ILE A 19 3.067 -4.329 7.789 1.00 0.00 H new ATOM 0 HB ILE A 19 3.820 -5.565 5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.302 -6.043 6.730 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.390 -5.073 5.274 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.860 -7.672 6.463 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.043 -6.488 7.071 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.505 -6.732 7.932 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.571 -7.343 4.766 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.141 -7.060 3.978 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.053 -8.046 5.458 1.00 0.00 H new ATOM 373 N MET A 20 5.624 -3.313 5.917 1.00 0.00 N ATOM 374 CA MET A 20 7.015 -2.834 5.978 1.00 0.00 C ATOM 375 C MET A 20 7.189 -1.705 7.011 1.00 0.00 C ATOM 376 O MET A 20 8.116 -1.751 7.823 1.00 0.00 O ATOM 377 CB MET A 20 7.475 -2.346 4.595 1.00 0.00 C ATOM 378 CG MET A 20 7.699 -3.472 3.581 1.00 0.00 C ATOM 379 SD MET A 20 9.361 -4.201 3.629 1.00 0.00 S ATOM 380 CE MET A 20 9.487 -4.754 1.904 1.00 0.00 C ATOM 0 H MET A 20 5.185 -3.169 5.008 1.00 0.00 H new ATOM 0 HA MET A 20 7.633 -3.675 6.292 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.730 -1.656 4.198 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.402 -1.784 4.709 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.965 -4.258 3.760 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.514 -3.085 2.579 1.00 0.00 H new ATOM 0 HE1 MET A 20 10.454 -5.232 1.745 1.00 0.00 H new ATOM 0 HE2 MET A 20 8.690 -5.467 1.691 1.00 0.00 H new ATOM 0 HE3 MET A 20 9.393 -3.896 1.239 1.00 0.00 H new ATOM 390 N ILE A 21 6.297 -0.704 7.004 1.00 0.00 N ATOM 391 CA ILE A 21 6.326 0.448 7.921 1.00 0.00 C ATOM 392 C ILE A 21 6.145 -0.009 9.378 1.00 0.00 C ATOM 393 O ILE A 21 7.004 0.255 10.221 1.00 0.00 O ATOM 394 CB ILE A 21 5.247 1.485 7.515 1.00 0.00 C ATOM 395 CG1 ILE A 21 5.537 2.124 6.135 1.00 0.00 C ATOM 396 CG2 ILE A 21 5.151 2.602 8.571 1.00 0.00 C ATOM 397 CD1 ILE A 21 4.275 2.700 5.472 1.00 0.00 C ATOM 0 H ILE A 21 5.518 -0.671 6.347 1.00 0.00 H new ATOM 0 HA ILE A 21 7.301 0.929 7.847 1.00 0.00 H new ATOM 0 HB ILE A 21 4.302 0.945 7.450 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.275 2.918 6.254 1.00 0.00 H new ATOM 0 HG13 ILE A 21 5.978 1.375 5.478 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.389 3.322 8.271 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.882 2.169 9.535 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.114 3.106 8.656 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.537 3.135 4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.546 1.904 5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.846 3.470 6.113 1.00 0.00 H new ATOM 409 N VAL A 22 5.075 -0.752 9.682 1.00 0.00 N ATOM 410 CA VAL A 22 4.809 -1.262 11.040 1.00 0.00 C ATOM 411 C VAL A 22 5.849 -2.296 11.462 1.00 0.00 C ATOM 412 O VAL A 22 6.238 -2.307 12.624 1.00 0.00 O ATOM 413 CB VAL A 22 3.382 -1.822 11.181 1.00 0.00 C ATOM 414 CG1 VAL A 22 3.079 -2.284 12.614 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.355 -0.729 10.843 1.00 0.00 C ATOM 0 H VAL A 22 4.367 -1.019 8.998 1.00 0.00 H new ATOM 0 HA VAL A 22 4.889 -0.411 11.716 1.00 0.00 H new ATOM 0 HB VAL A 22 3.314 -2.670 10.500 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.061 -2.671 12.664 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.780 -3.068 12.899 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.180 -1.441 13.297 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.348 -1.132 10.945 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.480 0.111 11.526 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.508 -0.390 9.818 1.00 0.00 H new ATOM 425 N GLY A 23 6.392 -3.093 10.538 1.00 0.00 N ATOM 426 CA GLY A 23 7.451 -4.066 10.818 1.00 0.00 C ATOM 427 C GLY A 23 8.695 -3.460 11.494 1.00 0.00 C ATOM 428 O GLY A 23 9.397 -4.151 12.236 1.00 0.00 O ATOM 0 H GLY A 23 6.104 -3.080 9.560 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.049 -4.852 11.458 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.752 -4.539 9.883 1.00 0.00 H new ATOM 432 N GLY A 24 8.948 -2.164 11.268 1.00 0.00 N ATOM 433 CA GLY A 24 10.017 -1.384 11.895 1.00 0.00 C ATOM 434 C GLY A 24 9.511 -0.443 12.999 1.00 0.00 C ATOM 435 O GLY A 24 10.219 -0.234 13.980 1.00 0.00 O ATOM 0 H GLY A 24 8.390 -1.611 10.617 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.755 -2.065 12.317 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.526 -0.797 11.131 1.00 0.00 H new ATOM 439 N LEU A 25 8.296 0.111 12.892 1.00 0.00 N ATOM 440 CA LEU A 25 7.726 1.025 13.899 1.00 0.00 C ATOM 441 C LEU A 25 7.089 0.332 15.120 1.00 0.00 C ATOM 442 O LEU A 25 6.932 0.974 16.158 1.00 0.00 O ATOM 443 CB LEU A 25 6.709 1.973 13.237 1.00 0.00 C ATOM 444 CG LEU A 25 7.309 3.008 12.263 1.00 0.00 C ATOM 445 CD1 LEU A 25 6.191 3.925 11.767 1.00 0.00 C ATOM 446 CD2 LEU A 25 8.375 3.896 12.912 1.00 0.00 C ATOM 0 H LEU A 25 7.675 -0.061 12.101 1.00 0.00 H new ATOM 0 HA LEU A 25 8.574 1.585 14.295 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.976 1.373 12.697 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.170 2.506 14.021 1.00 0.00 H new ATOM 0 HG LEU A 25 7.778 2.446 11.456 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.603 4.661 11.077 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.434 3.331 11.254 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.737 4.437 12.615 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.758 4.602 12.175 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.934 4.444 13.745 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.192 3.275 13.278 1.00 0.00 H new ATOM 458 N VAL A 26 6.745 -0.959 15.046 1.00 0.00 N ATOM 459 CA VAL A 26 6.141 -1.730 16.157 1.00 0.00 C ATOM 460 C VAL A 26 7.074 -1.856 17.372 1.00 0.00 C ATOM 461 O VAL A 26 6.616 -1.851 18.517 1.00 0.00 O ATOM 462 CB VAL A 26 5.665 -3.113 15.661 1.00 0.00 C ATOM 463 CG1 VAL A 26 6.802 -4.077 15.285 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.735 -3.805 16.658 1.00 0.00 C ATOM 0 H VAL A 26 6.878 -1.514 14.200 1.00 0.00 H new ATOM 0 HA VAL A 26 5.273 -1.169 16.502 1.00 0.00 H new ATOM 0 HB VAL A 26 5.115 -2.882 14.749 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.380 -5.024 14.948 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.400 -3.640 14.485 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.434 -4.252 16.156 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.430 -4.773 16.260 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.258 -3.950 17.603 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.853 -3.186 16.823 1.00 0.00 H new ATOM 474 N LYS A 27 8.388 -1.940 17.122 1.00 0.00 N ATOM 475 CA LYS A 27 9.458 -2.055 18.131 1.00 0.00 C ATOM 476 C LYS A 27 9.981 -0.697 18.633 1.00 0.00 C ATOM 477 O LYS A 27 10.364 -0.591 19.803 1.00 0.00 O ATOM 478 CB LYS A 27 10.588 -2.937 17.563 1.00 0.00 C ATOM 479 CG LYS A 27 11.301 -2.286 16.364 1.00 0.00 C ATOM 480 CD LYS A 27 12.399 -3.133 15.722 1.00 0.00 C ATOM 481 CE LYS A 27 11.824 -4.335 14.959 1.00 0.00 C ATOM 482 NZ LYS A 27 12.844 -4.963 14.080 1.00 0.00 N ATOM 0 H LYS A 27 8.754 -1.929 16.170 1.00 0.00 H new ATOM 0 HA LYS A 27 9.034 -2.528 19.017 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.316 -3.138 18.349 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.175 -3.898 17.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.556 -2.048 15.604 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.737 -1.341 16.690 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.982 -2.515 15.039 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.083 -3.486 16.494 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.451 -5.073 15.669 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.974 -4.012 14.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.421 -5.771 13.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.182 -4.265 13.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.644 -5.293 14.657 1.00 0.00 H new