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 3.067 1.451 3.645 1.00 0.00 N ATOM 335 CA PHE A 18 2.715 1.689 5.051 1.00 0.00 C ATOM 336 C PHE A 18 2.751 0.376 5.852 1.00 0.00 C ATOM 337 O PHE A 18 3.388 0.326 6.903 1.00 0.00 O ATOM 338 CB PHE A 18 1.352 2.392 5.148 1.00 0.00 C ATOM 339 CG PHE A 18 0.881 2.682 6.563 1.00 0.00 C ATOM 340 CD1 PHE A 18 1.400 3.783 7.271 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.095 1.863 7.168 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.936 4.073 8.568 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.557 2.152 8.466 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.048 3.262 9.162 1.00 0.00 C ATOM 0 HA PHE A 18 3.457 2.353 5.495 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.404 3.332 4.598 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.604 1.773 4.651 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.156 4.407 6.818 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.489 1.011 6.634 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.336 4.919 9.107 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.302 1.521 8.927 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.412 3.492 10.152 1.00 0.00 H new ATOM 354 N ILE A 19 2.152 -0.707 5.335 1.00 0.00 N ATOM 355 CA ILE A 19 2.166 -2.035 5.980 1.00 0.00 C ATOM 356 C ILE A 19 3.604 -2.523 6.237 1.00 0.00 C ATOM 357 O ILE A 19 3.924 -2.883 7.370 1.00 0.00 O ATOM 358 CB ILE A 19 1.349 -3.093 5.195 1.00 0.00 C ATOM 359 CG1 ILE A 19 -0.091 -2.609 4.895 1.00 0.00 C ATOM 360 CG2 ILE A 19 1.290 -4.408 6.000 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.898 -3.556 3.998 1.00 0.00 C ATOM 0 H ILE A 19 1.640 -0.689 4.453 1.00 0.00 H new ATOM 0 HA ILE A 19 1.673 -1.911 6.944 1.00 0.00 H new ATOM 0 HB ILE A 19 1.853 -3.256 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.622 -2.479 5.838 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.041 -1.630 4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.715 -5.149 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.301 -4.781 6.162 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.812 -4.224 6.962 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.894 -3.144 3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.392 -3.668 3.039 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.982 -4.530 4.480 1.00 0.00 H new ATOM 373 N MET A 20 4.484 -2.531 5.226 1.00 0.00 N ATOM 374 CA MET A 20 5.866 -3.017 5.386 1.00 0.00 C ATOM 375 C MET A 20 6.704 -2.187 6.380 1.00 0.00 C ATOM 376 O MET A 20 7.536 -2.750 7.093 1.00 0.00 O ATOM 377 CB MET A 20 6.581 -3.161 4.029 1.00 0.00 C ATOM 378 CG MET A 20 6.804 -1.848 3.287 1.00 0.00 C ATOM 379 SD MET A 20 7.824 -1.975 1.795 1.00 0.00 S ATOM 380 CE MET A 20 9.472 -1.843 2.542 1.00 0.00 C ATOM 0 H MET A 20 4.264 -2.206 4.285 1.00 0.00 H new ATOM 0 HA MET A 20 5.777 -4.009 5.828 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.547 -3.640 4.191 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.997 -3.827 3.394 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.834 -1.435 3.011 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.271 -1.138 3.969 1.00 0.00 H new ATOM 0 HE1 MET A 20 10.231 -1.902 1.762 1.00 0.00 H new ATOM 0 HE2 MET A 20 9.560 -0.889 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 20 9.616 -2.658 3.251 1.00 0.00 H new ATOM 390 N ILE A 21 6.472 -0.869 6.469 1.00 0.00 N ATOM 391 CA ILE A 21 7.123 0.018 7.449 1.00 0.00 C ATOM 392 C ILE A 21 6.593 -0.275 8.861 1.00 0.00 C ATOM 393 O ILE A 21 7.366 -0.590 9.770 1.00 0.00 O ATOM 394 CB ILE A 21 6.913 1.502 7.046 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.675 1.832 5.740 1.00 0.00 C ATOM 396 CG2 ILE A 21 7.381 2.451 8.164 1.00 0.00 C ATOM 397 CD1 ILE A 21 7.198 3.129 5.069 1.00 0.00 C ATOM 0 H ILE A 21 5.819 -0.381 5.855 1.00 0.00 H new ATOM 0 HA ILE A 21 8.196 -0.172 7.456 1.00 0.00 H new ATOM 0 HB ILE A 21 5.845 1.647 6.883 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.739 1.915 5.960 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.558 1.005 5.040 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.222 3.484 7.855 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.811 2.252 9.072 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.441 2.289 8.358 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.773 3.301 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.141 3.042 4.819 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.341 3.966 5.752 1.00 0.00 H new ATOM 409 N VAL A 22 5.272 -0.227 9.049 1.00 0.00 N ATOM 410 CA VAL A 22 4.598 -0.473 10.338 1.00 0.00 C ATOM 411 C VAL A 22 4.905 -1.867 10.870 1.00 0.00 C ATOM 412 O VAL A 22 5.135 -2.010 12.065 1.00 0.00 O ATOM 413 CB VAL A 22 3.079 -0.266 10.213 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.292 -0.609 11.485 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.776 1.208 9.917 1.00 0.00 C ATOM 0 H VAL A 22 4.621 -0.011 8.294 1.00 0.00 H new ATOM 0 HA VAL A 22 4.987 0.252 11.053 1.00 0.00 H new ATOM 0 HB VAL A 22 2.770 -0.939 9.413 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.230 -0.436 11.313 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.452 -1.656 11.741 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.634 0.021 12.306 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.699 1.348 9.830 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.158 1.828 10.728 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.256 1.498 8.982 1.00 0.00 H new ATOM 425 N GLY A 23 5.010 -2.877 10.004 1.00 0.00 N ATOM 426 CA GLY A 23 5.348 -4.251 10.381 1.00 0.00 C ATOM 427 C GLY A 23 6.673 -4.400 11.151 1.00 0.00 C ATOM 428 O GLY A 23 6.848 -5.379 11.880 1.00 0.00 O ATOM 0 H GLY A 23 4.860 -2.761 9.002 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.541 -4.654 10.993 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.398 -4.859 9.478 1.00 0.00 H new ATOM 432 N GLY A 24 7.591 -3.430 11.023 1.00 0.00 N ATOM 433 CA GLY A 24 8.860 -3.353 11.758 1.00 0.00 C ATOM 434 C GLY A 24 8.912 -2.245 12.825 1.00 0.00 C ATOM 435 O GLY A 24 9.697 -2.358 13.768 1.00 0.00 O ATOM 0 H GLY A 24 7.464 -2.649 10.380 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.045 -4.313 12.240 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.669 -3.192 11.045 1.00 0.00 H new ATOM 439 N LEU A 25 8.083 -1.196 12.721 1.00 0.00 N ATOM 440 CA LEU A 25 8.000 -0.110 13.713 1.00 0.00 C ATOM 441 C LEU A 25 7.015 -0.386 14.862 1.00 0.00 C ATOM 442 O LEU A 25 7.254 0.072 15.979 1.00 0.00 O ATOM 443 CB LEU A 25 7.643 1.222 13.021 1.00 0.00 C ATOM 444 CG LEU A 25 8.702 1.776 12.045 1.00 0.00 C ATOM 445 CD1 LEU A 25 8.269 3.168 11.578 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.089 1.918 12.677 1.00 0.00 C ATOM 0 H LEU A 25 7.443 -1.075 11.936 1.00 0.00 H new ATOM 0 HA LEU A 25 8.989 -0.045 14.168 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.709 1.088 12.476 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.458 1.971 13.791 1.00 0.00 H new ATOM 0 HG LEU A 25 8.772 1.063 11.224 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.012 3.568 10.888 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.305 3.099 11.074 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.181 3.830 12.440 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.787 2.312 11.938 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.034 2.601 13.525 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.435 0.942 13.018 1.00 0.00 H new ATOM 458 N VAL A 26 5.940 -1.153 14.634 1.00 0.00 N ATOM 459 CA VAL A 26 4.886 -1.458 15.627 1.00 0.00 C ATOM 460 C VAL A 26 5.429 -2.161 16.880 1.00 0.00 C ATOM 461 O VAL A 26 4.924 -1.953 17.985 1.00 0.00 O ATOM 462 CB VAL A 26 3.743 -2.269 14.972 1.00 0.00 C ATOM 463 CG1 VAL A 26 4.120 -3.716 14.621 1.00 0.00 C ATOM 464 CG2 VAL A 26 2.474 -2.290 15.828 1.00 0.00 C ATOM 0 H VAL A 26 5.770 -1.594 13.730 1.00 0.00 H new ATOM 0 HA VAL A 26 4.484 -0.504 15.969 1.00 0.00 H new ATOM 0 HB VAL A 26 3.551 -1.736 14.041 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.264 -4.215 14.166 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.954 -3.715 13.919 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.410 -4.247 15.528 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.704 -2.872 15.322 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.695 -2.742 16.795 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.119 -1.270 15.977 1.00 0.00 H new ATOM 474 N LYS A 27 6.496 -2.955 16.719 1.00 0.00 N ATOM 475 CA LYS A 27 7.184 -3.691 17.792 1.00 0.00 C ATOM 476 C LYS A 27 8.174 -2.843 18.615 1.00 0.00 C ATOM 477 O LYS A 27 8.600 -3.304 19.676 1.00 0.00 O ATOM 478 CB LYS A 27 7.828 -4.957 17.188 1.00 0.00 C ATOM 479 CG LYS A 27 9.093 -4.719 16.340 1.00 0.00 C ATOM 480 CD LYS A 27 10.387 -4.934 17.141 1.00 0.00 C ATOM 481 CE LYS A 27 11.618 -4.634 16.281 1.00 0.00 C ATOM 482 NZ LYS A 27 12.847 -4.597 17.113 1.00 0.00 N ATOM 0 H LYS A 27 6.921 -3.109 15.805 1.00 0.00 H new ATOM 0 HA LYS A 27 6.438 -3.981 18.532 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.080 -5.638 18.001 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.086 -5.460 16.568 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.084 -5.392 15.483 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.077 -3.702 15.947 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.387 -4.289 18.020 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.431 -5.962 17.500 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.720 -5.395 15.507 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.488 -3.678 15.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.669 -4.392 16.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.755 -3.855 17.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.980 -5.518 17.577 1.00 0.00 H new