USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 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 27 GLN : amide:sc= -0.0138 X(o=-0.014,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.0364 K(o=0.036,f=-2.9!) USER MOD Single : A 33 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.29) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.775 -5.942 -0.830 1.00 0.00 N ATOM 412 CA ALA A 22 -2.265 -6.117 0.527 1.00 0.00 C ATOM 413 C ALA A 22 -3.645 -5.470 0.654 1.00 0.00 C ATOM 414 O ALA A 22 -4.403 -5.792 1.568 1.00 0.00 O ATOM 415 CB ALA A 22 -1.253 -5.531 1.514 1.00 0.00 C ATOM 0 HA ALA A 22 -2.375 -7.176 0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.620 -5.662 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.298 -6.044 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.119 -4.469 1.310 1.00 0.00 H new ATOM 421 N ARG A 23 -3.930 -4.572 -0.277 1.00 0.00 N ATOM 422 CA ARG A 23 -5.207 -3.878 -0.281 1.00 0.00 C ATOM 423 C ARG A 23 -6.222 -4.638 -1.138 1.00 0.00 C ATOM 424 O ARG A 23 -6.782 -4.083 -2.082 1.00 0.00 O ATOM 425 CB ARG A 23 -5.058 -2.454 -0.822 1.00 0.00 C ATOM 426 CG ARG A 23 -6.252 -1.587 -0.419 1.00 0.00 C ATOM 427 CD ARG A 23 -5.797 -0.360 0.374 1.00 0.00 C ATOM 428 NE ARG A 23 -6.685 0.788 0.084 1.00 0.00 N ATOM 429 CZ ARG A 23 -6.688 1.468 -1.081 1.00 0.00 C ATOM 430 NH1 ARG A 23 -5.848 1.120 -2.079 1.00 0.00 N ATOM 431 NH2 ARG A 23 -7.525 2.477 -1.232 1.00 0.00 N ATOM 0 H ARG A 23 -3.299 -4.309 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.561 -3.829 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.138 -2.011 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.974 -2.481 -1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.792 -1.268 -1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.947 -2.175 0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.811 -0.581 1.441 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.769 -0.110 0.114 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.336 1.084 0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.205 0.338 -1.955 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.856 1.639 -2.957 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.157 2.733 -0.474 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.539 3.001 -2.107 1.00 0.00 H new ATOM 444 N ASP A 24 -6.429 -5.896 -0.777 1.00 0.00 N ATOM 445 CA ASP A 24 -7.366 -6.738 -1.501 1.00 0.00 C ATOM 446 C ASP A 24 -8.058 -7.684 -0.518 1.00 0.00 C ATOM 447 O ASP A 24 -9.203 -7.452 -0.130 1.00 0.00 O ATOM 448 CB ASP A 24 -6.647 -7.588 -2.549 1.00 0.00 C ATOM 449 CG ASP A 24 -6.547 -6.955 -3.938 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.747 -6.034 -4.164 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.344 -7.451 -4.822 1.00 0.00 O ATOM 0 H ASP A 24 -5.964 -6.353 0.008 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.088 -6.090 -1.997 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.640 -7.804 -2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.165 -8.543 -2.638 1.00 0.00 H new ATOM 457 N ILE A 25 -7.336 -8.730 -0.144 1.00 0.00 N ATOM 458 CA ILE A 25 -7.867 -9.711 0.787 1.00 0.00 C ATOM 459 C ILE A 25 -6.727 -10.264 1.644 1.00 0.00 C ATOM 460 O ILE A 25 -6.742 -10.127 2.866 1.00 0.00 O ATOM 461 CB ILE A 25 -8.650 -10.791 0.036 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.656 -10.165 -0.933 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.323 -11.758 1.013 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.778 -9.453 -0.175 1.00 0.00 C ATOM 0 H ILE A 25 -6.388 -8.920 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.580 -9.245 1.467 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.946 -11.371 -0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.146 -9.456 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.079 -10.939 -1.574 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.873 -12.516 0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.564 -12.241 1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.012 -11.207 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.479 -9.017 -0.887 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.302 -10.170 0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.354 -8.664 0.446 1.00 0.00 H new ATOM 476 N ILE A 26 -5.764 -10.876 0.969 1.00 0.00 N ATOM 477 CA ILE A 26 -4.619 -11.450 1.654 1.00 0.00 C ATOM 478 C ILE A 26 -3.344 -11.113 0.877 1.00 0.00 C ATOM 479 O ILE A 26 -2.405 -11.907 0.843 1.00 0.00 O ATOM 480 CB ILE A 26 -4.824 -12.949 1.879 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.259 -13.246 2.317 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.796 -13.501 2.869 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.576 -12.567 3.652 1.00 0.00 C ATOM 0 H ILE A 26 -5.754 -10.986 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.512 -11.015 2.648 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.664 -13.462 0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.955 -12.899 1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.399 -14.323 2.410 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.964 -14.569 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.791 -13.341 2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.899 -12.987 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.602 -12.794 3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.893 -12.935 4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.458 -11.488 3.549 1.00 0.00 H new ATOM 495 N GLN A 27 -3.353 -9.935 0.272 1.00 0.00 N ATOM 496 CA GLN A 27 -2.209 -9.484 -0.503 1.00 0.00 C ATOM 497 C GLN A 27 -2.035 -10.355 -1.749 1.00 0.00 C ATOM 498 O GLN A 27 -1.171 -10.087 -2.582 1.00 0.00 O ATOM 499 CB GLN A 27 -0.937 -9.482 0.346 1.00 0.00 C ATOM 500 CG GLN A 27 0.287 -9.122 -0.498 1.00 0.00 C ATOM 501 CD GLN A 27 1.504 -8.848 0.388 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.067 -9.735 1.007 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.876 -7.571 0.414 1.00 0.00 N ATOM 0 H GLN A 27 -4.134 -9.279 0.302 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.394 -8.459 -0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.042 -8.768 1.163 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.796 -10.464 0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.510 -9.937 -1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.069 -8.243 -1.104 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.360 -6.878 -0.129 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.677 -7.285 0.976 1.00 0.00 H new ATOM 512 N ARG A 28 -2.870 -11.378 -1.837 1.00 0.00 N ATOM 513 CA ARG A 28 -2.820 -12.291 -2.968 1.00 0.00 C ATOM 514 C ARG A 28 -4.094 -13.135 -3.025 1.00 0.00 C ATOM 515 O ARG A 28 -4.139 -14.149 -3.720 1.00 0.00 O ATOM 516 CB ARG A 28 -1.606 -13.218 -2.873 1.00 0.00 C ATOM 517 CG ARG A 28 -1.220 -13.469 -1.414 1.00 0.00 C ATOM 518 CD ARG A 28 -2.233 -14.390 -0.729 1.00 0.00 C ATOM 519 NE ARG A 28 -1.527 -15.381 0.113 1.00 0.00 N ATOM 520 CZ ARG A 28 -1.010 -15.108 1.330 1.00 0.00 C ATOM 521 NH1 ARG A 28 -1.116 -13.870 1.858 1.00 0.00 N ATOM 522 NH2 ARG A 28 -0.400 -16.071 1.996 1.00 0.00 N ATOM 0 H ARG A 28 -3.586 -11.596 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.736 -11.692 -3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.829 -14.166 -3.362 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.764 -12.775 -3.405 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.227 -13.917 -1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.166 -12.520 -0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.916 -13.801 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.837 -14.902 -1.479 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.425 -16.329 -0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.590 -13.132 1.337 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.723 -13.673 2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.325 -17.004 1.590 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.004 -15.882 2.917 1.00 0.00 H new ATOM 535 N MET A 29 -5.098 -12.686 -2.287 1.00 0.00 N ATOM 536 CA MET A 29 -6.369 -13.387 -2.247 1.00 0.00 C ATOM 537 C MET A 29 -6.202 -14.794 -1.668 1.00 0.00 C ATOM 538 O MET A 29 -6.842 -15.141 -0.677 1.00 0.00 O ATOM 539 CB MET A 29 -6.946 -13.482 -3.661 1.00 0.00 C ATOM 540 CG MET A 29 -6.246 -12.503 -4.605 1.00 0.00 C ATOM 541 SD MET A 29 -7.370 -11.985 -5.890 1.00 0.00 S ATOM 542 CE MET A 29 -7.208 -13.359 -7.017 1.00 0.00 C ATOM 0 H MET A 29 -5.057 -11.845 -1.712 1.00 0.00 H new ATOM 0 HA MET A 29 -7.050 -12.828 -1.604 1.00 0.00 H new ATOM 0 HB2 MET A 29 -6.833 -14.499 -4.036 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.015 -13.268 -3.637 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.894 -11.635 -4.047 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.368 -12.975 -5.047 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.849 -13.196 -7.884 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.171 -13.442 -7.343 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.505 -14.279 -6.514 1.00 0.00 H new ATOM 552 N HIS A 30 -5.337 -15.564 -2.311 1.00 0.00 N ATOM 553 CA HIS A 30 -5.076 -16.925 -1.872 1.00 0.00 C ATOM 554 C HIS A 30 -3.974 -17.540 -2.736 1.00 0.00 C ATOM 555 O HIS A 30 -3.886 -18.760 -2.859 1.00 0.00 O ATOM 556 CB HIS A 30 -6.364 -17.753 -1.876 1.00 0.00 C ATOM 557 CG HIS A 30 -6.770 -18.261 -0.514 1.00 0.00 C ATOM 558 ND1 HIS A 30 -6.716 -17.478 0.626 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.240 -19.480 -0.122 1.00 0.00 C ATOM 560 CE1 HIS A 30 -7.134 -18.204 1.652 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.458 -19.444 1.187 1.00 0.00 N ATOM 0 H HIS A 30 -4.808 -15.272 -3.133 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.720 -16.917 -0.842 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.173 -17.146 -2.282 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.236 -18.603 -2.546 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.407 -16.507 0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.407 -20.330 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.206 -17.872 2.677 1.00 0.00 H new ATOM 569 N LEU A 31 -3.160 -16.667 -3.310 1.00 0.00 N ATOM 570 CA LEU A 31 -2.066 -17.109 -4.158 1.00 0.00 C ATOM 571 C LEU A 31 -0.853 -17.442 -3.287 1.00 0.00 C ATOM 572 O LEU A 31 -0.978 -17.586 -2.072 1.00 0.00 O ATOM 573 CB LEU A 31 -1.776 -16.070 -5.244 1.00 0.00 C ATOM 574 CG LEU A 31 -2.175 -16.460 -6.669 1.00 0.00 C ATOM 575 CD1 LEU A 31 -2.001 -15.281 -7.629 1.00 0.00 C ATOM 576 CD2 LEU A 31 -1.407 -17.698 -7.135 1.00 0.00 C ATOM 0 H LEU A 31 -3.236 -15.655 -3.205 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.340 -18.022 -4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.293 -15.147 -4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.708 -15.851 -5.234 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.233 -16.721 -6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.291 -15.585 -8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.630 -14.452 -7.305 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.958 -14.965 -7.632 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.710 -17.953 -8.151 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.337 -17.491 -7.117 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.626 -18.534 -6.470 1.00 0.00 H new ATOM 588 N ARG A 32 0.293 -17.555 -3.942 1.00 0.00 N ATOM 589 CA ARG A 32 1.527 -17.869 -3.242 1.00 0.00 C ATOM 590 C ARG A 32 2.536 -16.731 -3.409 1.00 0.00 C ATOM 591 O ARG A 32 3.706 -16.972 -3.705 1.00 0.00 O ATOM 592 CB ARG A 32 2.142 -19.168 -3.766 1.00 0.00 C ATOM 593 CG ARG A 32 1.451 -20.389 -3.154 1.00 0.00 C ATOM 594 CD ARG A 32 2.262 -20.949 -1.984 1.00 0.00 C ATOM 595 NE ARG A 32 3.006 -22.154 -2.415 1.00 0.00 N ATOM 596 CZ ARG A 32 4.113 -22.619 -1.800 1.00 0.00 C ATOM 597 NH1 ARG A 32 4.617 -21.983 -0.720 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.699 -23.705 -2.270 1.00 0.00 N ATOM 0 H ARG A 32 0.393 -17.435 -4.950 1.00 0.00 H new ATOM 0 HA ARG A 32 1.287 -17.994 -2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.055 -19.203 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.206 -19.192 -3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.454 -20.113 -2.811 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.324 -21.159 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.957 -20.194 -1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.598 -21.198 -1.156 1.00 0.00 H new ATOM 0 HE ARG A 32 2.660 -22.664 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.160 -21.144 -0.363 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.454 -22.342 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.314 -24.179 -3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.537 -24.069 -1.816 1.00 0.00 H new ATOM 611 N GLN A 33 2.047 -15.516 -3.212 1.00 0.00 N ATOM 612 CA GLN A 33 2.892 -14.341 -3.337 1.00 0.00 C ATOM 613 C GLN A 33 3.567 -14.028 -2.000 1.00 0.00 C ATOM 614 O GLN A 33 3.651 -12.867 -1.600 1.00 0.00 O ATOM 615 CB GLN A 33 2.088 -13.138 -3.839 1.00 0.00 C ATOM 616 CG GLN A 33 2.656 -12.613 -5.160 1.00 0.00 C ATOM 617 CD GLN A 33 2.702 -13.718 -6.216 1.00 0.00 C ATOM 618 OE1 GLN A 33 3.751 -14.086 -6.721 1.00 0.00 O ATOM 619 NE2 GLN A 33 1.511 -14.226 -6.520 1.00 0.00 N ATOM 0 H GLN A 33 1.077 -15.320 -2.967 1.00 0.00 H new ATOM 0 HA GLN A 33 3.667 -14.552 -4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.045 -13.424 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.106 -12.346 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.043 -11.787 -5.520 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.659 -12.219 -4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.673 -13.872 -6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.436 -14.970 -7.214 1.00 0.00 H new ATOM 628 N TYR A 34 4.031 -15.082 -1.347 1.00 0.00 N ATOM 629 CA TYR A 34 4.696 -14.934 -0.064 1.00 0.00 C ATOM 630 C TYR A 34 6.039 -14.218 -0.221 1.00 0.00 C ATOM 631 O TYR A 34 6.683 -13.875 0.769 1.00 0.00 O ATOM 632 CB TYR A 34 4.946 -16.355 0.448 1.00 0.00 C ATOM 633 CG TYR A 34 6.204 -17.011 -0.125 1.00 0.00 C ATOM 634 CD1 TYR A 34 6.211 -17.470 -1.427 1.00 0.00 C ATOM 635 CD2 TYR A 34 7.332 -17.143 0.658 1.00 0.00 C ATOM 636 CE1 TYR A 34 7.394 -18.087 -1.966 1.00 0.00 C ATOM 637 CE2 TYR A 34 8.516 -17.760 0.119 1.00 0.00 C ATOM 638 CZ TYR A 34 8.488 -18.202 -1.167 1.00 0.00 C ATOM 639 OH TYR A 34 9.606 -18.785 -1.677 1.00 0.00 O ATOM 0 H TYR A 34 3.960 -16.043 -1.682 1.00 0.00 H new ATOM 0 HA TYR A 34 4.084 -14.345 0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.025 -16.330 1.535 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.083 -16.975 0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.329 -17.366 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 34 7.327 -16.783 1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 34 7.412 -18.451 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 34 9.405 -17.869 0.722 1.00 0.00 H new ATOM 0 HH TYR A 34 10.309 -18.798 -0.994 1.00 0.00 H new