USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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= -0.0557 X(o=-0.056,f=-0.16) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.13) USER MOD Single : A 33 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.44) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -2.253 -5.695 -1.588 1.00 0.00 N ATOM 412 CA ALA A 22 -2.380 -5.950 -0.164 1.00 0.00 C ATOM 413 C ALA A 22 -3.719 -5.402 0.331 1.00 0.00 C ATOM 414 O ALA A 22 -4.227 -5.834 1.364 1.00 0.00 O ATOM 415 CB ALA A 22 -1.189 -5.335 0.574 1.00 0.00 C ATOM 0 HA ALA A 22 -2.369 -7.021 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.285 -5.527 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.264 -5.780 0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.168 -4.259 0.399 1.00 0.00 H new ATOM 421 N ARG A 23 -4.253 -4.458 -0.429 1.00 0.00 N ATOM 422 CA ARG A 23 -5.525 -3.845 -0.081 1.00 0.00 C ATOM 423 C ARG A 23 -6.679 -4.616 -0.726 1.00 0.00 C ATOM 424 O ARG A 23 -7.492 -4.037 -1.445 1.00 0.00 O ATOM 425 CB ARG A 23 -5.576 -2.386 -0.539 1.00 0.00 C ATOM 426 CG ARG A 23 -5.699 -2.292 -2.061 1.00 0.00 C ATOM 427 CD ARG A 23 -6.973 -1.548 -2.463 1.00 0.00 C ATOM 428 NE ARG A 23 -7.480 -2.071 -3.752 1.00 0.00 N ATOM 429 CZ ARG A 23 -8.257 -1.366 -4.602 1.00 0.00 C ATOM 430 NH1 ARG A 23 -8.622 -0.101 -4.307 1.00 0.00 N ATOM 431 NH2 ARG A 23 -8.652 -1.934 -5.727 1.00 0.00 N ATOM 0 H ARG A 23 -3.828 -4.102 -1.285 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.624 -3.877 1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.422 -1.884 -0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.676 -1.867 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.829 -1.777 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.707 -3.293 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.732 -1.666 -1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.769 -0.481 -2.549 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.226 -3.024 -4.014 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.311 0.330 -3.436 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.209 0.425 -4.955 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.370 -2.890 -5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.239 -1.416 -6.381 1.00 0.00 H new ATOM 444 N ASP A 24 -6.714 -5.911 -0.443 1.00 0.00 N ATOM 445 CA ASP A 24 -7.756 -6.767 -0.986 1.00 0.00 C ATOM 446 C ASP A 24 -8.134 -7.822 0.053 1.00 0.00 C ATOM 447 O ASP A 24 -9.159 -7.699 0.723 1.00 0.00 O ATOM 448 CB ASP A 24 -7.272 -7.492 -2.244 1.00 0.00 C ATOM 449 CG ASP A 24 -7.489 -6.732 -3.553 1.00 0.00 C ATOM 450 OD1 ASP A 24 -8.478 -6.959 -4.267 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.580 -5.862 -3.836 1.00 0.00 O ATOM 0 H ASP A 24 -6.038 -6.387 0.154 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.612 -6.141 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.208 -7.703 -2.136 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.783 -8.453 -2.310 1.00 0.00 H new ATOM 457 N ILE A 25 -7.289 -8.837 0.154 1.00 0.00 N ATOM 458 CA ILE A 25 -7.522 -9.914 1.102 1.00 0.00 C ATOM 459 C ILE A 25 -6.181 -10.519 1.522 1.00 0.00 C ATOM 460 O ILE A 25 -5.821 -10.482 2.697 1.00 0.00 O ATOM 461 CB ILE A 25 -8.502 -10.936 0.519 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.875 -10.306 0.284 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.587 -12.181 1.405 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.955 -9.668 -1.105 1.00 0.00 C ATOM 0 H ILE A 25 -6.442 -8.937 -0.405 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.995 -9.530 2.006 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.124 -11.256 -0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.650 -11.066 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.068 -9.551 1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.290 -12.891 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.603 -12.643 1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.929 -11.897 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.942 -9.227 -1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.195 -8.892 -1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -9.785 -10.430 -1.866 1.00 0.00 H new ATOM 476 N ILE A 26 -5.478 -11.060 0.538 1.00 0.00 N ATOM 477 CA ILE A 26 -4.184 -11.670 0.790 1.00 0.00 C ATOM 478 C ILE A 26 -3.204 -11.251 -0.306 1.00 0.00 C ATOM 479 O ILE A 26 -2.558 -12.096 -0.924 1.00 0.00 O ATOM 480 CB ILE A 26 -4.328 -13.187 0.940 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.560 -13.541 1.774 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.050 -13.804 1.514 1.00 0.00 C ATOM 483 CD1 ILE A 26 -5.443 -12.981 3.193 1.00 0.00 C ATOM 0 H ILE A 26 -5.780 -11.088 -0.436 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.774 -11.316 1.736 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.477 -13.616 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.454 -13.142 1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.676 -14.624 1.815 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.178 -14.882 1.611 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.214 -13.596 0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.847 -13.373 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.332 -13.248 3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.561 -13.400 3.678 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.352 -11.896 3.149 1.00 0.00 H new ATOM 495 N GLN A 27 -3.123 -9.945 -0.515 1.00 0.00 N ATOM 496 CA GLN A 27 -2.232 -9.403 -1.527 1.00 0.00 C ATOM 497 C GLN A 27 -2.594 -9.957 -2.906 1.00 0.00 C ATOM 498 O GLN A 27 -1.851 -9.773 -3.869 1.00 0.00 O ATOM 499 CB GLN A 27 -0.770 -9.697 -1.186 1.00 0.00 C ATOM 500 CG GLN A 27 0.174 -9.015 -2.178 1.00 0.00 C ATOM 501 CD GLN A 27 1.026 -10.047 -2.920 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.599 -10.952 -2.338 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.078 -9.860 -4.237 1.00 0.00 N ATOM 0 H GLN A 27 -3.660 -9.246 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.356 -8.320 -1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.552 -9.351 -0.175 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.600 -10.774 -1.198 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.405 -8.432 -2.895 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.822 -8.316 -1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.574 -9.081 -4.662 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.622 -10.495 -4.821 1.00 0.00 H new ATOM 512 N ARG A 28 -3.738 -10.625 -2.958 1.00 0.00 N ATOM 513 CA ARG A 28 -4.208 -11.208 -4.203 1.00 0.00 C ATOM 514 C ARG A 28 -3.283 -12.345 -4.640 1.00 0.00 C ATOM 515 O ARG A 28 -2.933 -12.449 -5.815 1.00 0.00 O ATOM 516 CB ARG A 28 -4.272 -10.157 -5.313 1.00 0.00 C ATOM 517 CG ARG A 28 -5.177 -8.990 -4.912 1.00 0.00 C ATOM 518 CD ARG A 28 -5.905 -8.416 -6.130 1.00 0.00 C ATOM 519 NE ARG A 28 -5.286 -7.134 -6.531 1.00 0.00 N ATOM 520 CZ ARG A 28 -5.459 -6.555 -7.739 1.00 0.00 C ATOM 521 NH1 ARG A 28 -6.234 -7.143 -8.675 1.00 0.00 N ATOM 522 NH2 ARG A 28 -4.858 -5.408 -7.991 1.00 0.00 N ATOM 0 H ARG A 28 -4.353 -10.775 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.211 -11.598 -4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.269 -9.787 -5.527 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.646 -10.613 -6.230 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.905 -9.327 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.581 -8.209 -4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.862 -9.125 -6.957 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.959 -8.263 -5.896 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.691 -6.657 -5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.694 -8.031 -8.472 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.360 -6.700 -9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.273 -4.971 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.978 -4.958 -8.898 1.00 0.00 H new ATOM 535 N MET A 29 -2.914 -13.170 -3.671 1.00 0.00 N ATOM 536 CA MET A 29 -2.036 -14.296 -3.940 1.00 0.00 C ATOM 537 C MET A 29 -2.642 -15.601 -3.420 1.00 0.00 C ATOM 538 O MET A 29 -2.576 -16.631 -4.089 1.00 0.00 O ATOM 539 CB MET A 29 -0.681 -14.059 -3.271 1.00 0.00 C ATOM 540 CG MET A 29 -0.710 -14.498 -1.806 1.00 0.00 C ATOM 541 SD MET A 29 0.864 -14.158 -1.036 1.00 0.00 S ATOM 542 CE MET A 29 0.873 -15.423 0.224 1.00 0.00 C ATOM 0 H MET A 29 -3.207 -13.081 -2.698 1.00 0.00 H new ATOM 0 HA MET A 29 -1.908 -14.382 -5.019 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.094 -14.610 -3.804 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.420 -13.002 -3.333 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.505 -13.973 -1.276 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.933 -15.563 -1.741 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.794 -15.353 0.803 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.018 -15.284 0.885 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.813 -16.405 -0.246 1.00 0.00 H new ATOM 552 N HIS A 30 -3.220 -15.515 -2.230 1.00 0.00 N ATOM 553 CA HIS A 30 -3.837 -16.676 -1.612 1.00 0.00 C ATOM 554 C HIS A 30 -5.359 -16.519 -1.633 1.00 0.00 C ATOM 555 O HIS A 30 -6.076 -17.309 -1.022 1.00 0.00 O ATOM 556 CB HIS A 30 -3.283 -16.899 -0.204 1.00 0.00 C ATOM 557 CG HIS A 30 -2.812 -18.311 0.053 1.00 0.00 C ATOM 558 ND1 HIS A 30 -3.571 -19.424 -0.262 1.00 0.00 N ATOM 559 CD2 HIS A 30 -1.650 -18.778 0.596 1.00 0.00 C ATOM 560 CE1 HIS A 30 -2.890 -20.507 0.081 1.00 0.00 C ATOM 561 NE2 HIS A 30 -1.700 -20.104 0.614 1.00 0.00 N ATOM 0 H HIS A 30 -3.274 -14.659 -1.678 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.591 -17.572 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.452 -16.214 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.054 -16.646 0.523 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.830 -18.172 0.951 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.218 -21.529 -0.040 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.969 -20.721 0.968 1.00 0.00 H new ATOM 569 N LEU A 31 -5.807 -15.494 -2.343 1.00 0.00 N ATOM 570 CA LEU A 31 -7.230 -15.224 -2.451 1.00 0.00 C ATOM 571 C LEU A 31 -7.940 -16.465 -2.997 1.00 0.00 C ATOM 572 O LEU A 31 -7.362 -17.551 -3.031 1.00 0.00 O ATOM 573 CB LEU A 31 -7.474 -13.962 -3.281 1.00 0.00 C ATOM 574 CG LEU A 31 -7.890 -12.715 -2.497 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.600 -11.444 -3.298 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.357 -12.800 -2.069 1.00 0.00 C ATOM 0 H LEU A 31 -5.209 -14.841 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.655 -15.019 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.563 -13.733 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.248 -14.179 -4.018 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.292 -12.667 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.904 -10.572 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.533 -11.384 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.156 -11.470 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.627 -11.902 -1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.990 -12.884 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.501 -13.675 -1.435 1.00 0.00 H new ATOM 588 N ARG A 32 -9.183 -16.263 -3.408 1.00 0.00 N ATOM 589 CA ARG A 32 -9.978 -17.353 -3.949 1.00 0.00 C ATOM 590 C ARG A 32 -10.423 -17.027 -5.377 1.00 0.00 C ATOM 591 O ARG A 32 -10.318 -17.865 -6.270 1.00 0.00 O ATOM 592 CB ARG A 32 -11.212 -17.616 -3.085 1.00 0.00 C ATOM 593 CG ARG A 32 -11.049 -18.901 -2.273 1.00 0.00 C ATOM 594 CD ARG A 32 -10.124 -18.679 -1.074 1.00 0.00 C ATOM 595 NE ARG A 32 -10.859 -17.991 0.012 1.00 0.00 N ATOM 596 CZ ARG A 32 -10.441 -17.943 1.294 1.00 0.00 C ATOM 597 NH1 ARG A 32 -9.289 -18.543 1.664 1.00 0.00 N ATOM 598 NH2 ARG A 32 -11.176 -17.301 2.182 1.00 0.00 N ATOM 0 H ARG A 32 -9.659 -15.362 -3.377 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.355 -18.247 -3.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.375 -16.774 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.095 -17.692 -3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.024 -19.242 -1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.644 -19.688 -2.909 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.742 -19.635 -0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.262 -18.084 -1.375 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.735 -17.525 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.727 -19.038 0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.981 -18.501 2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.045 -16.851 1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.875 -17.255 3.155 1.00 0.00 H new ATOM 611 N GLN A 33 -10.911 -15.807 -5.546 1.00 0.00 N ATOM 612 CA GLN A 33 -11.373 -15.359 -6.849 1.00 0.00 C ATOM 613 C GLN A 33 -12.291 -16.410 -7.476 1.00 0.00 C ATOM 614 O GLN A 33 -11.966 -16.985 -8.513 1.00 0.00 O ATOM 615 CB GLN A 33 -10.192 -15.043 -7.771 1.00 0.00 C ATOM 616 CG GLN A 33 -10.462 -13.784 -8.595 1.00 0.00 C ATOM 617 CD GLN A 33 -10.663 -12.567 -7.689 1.00 0.00 C ATOM 618 OE1 GLN A 33 -11.738 -11.997 -7.602 1.00 0.00 O ATOM 619 NE2 GLN A 33 -9.572 -12.204 -7.021 1.00 0.00 N ATOM 0 H GLN A 33 -10.997 -15.114 -4.802 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.943 -14.440 -6.715 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -9.289 -14.906 -7.177 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -10.011 -15.886 -8.437 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.628 -13.603 -9.273 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.348 -13.932 -9.212 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.704 -12.726 -7.140 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.603 -11.404 -6.389 1.00 0.00 H new ATOM 628 N TYR A 34 -13.422 -16.627 -6.821 1.00 0.00 N ATOM 629 CA TYR A 34 -14.390 -17.598 -7.301 1.00 0.00 C ATOM 630 C TYR A 34 -15.376 -16.953 -8.277 1.00 0.00 C ATOM 631 O TYR A 34 -16.556 -17.300 -8.292 1.00 0.00 O ATOM 632 CB TYR A 34 -15.154 -18.079 -6.065 1.00 0.00 C ATOM 633 CG TYR A 34 -16.362 -17.212 -5.705 1.00 0.00 C ATOM 634 CD1 TYR A 34 -16.178 -15.998 -5.075 1.00 0.00 C ATOM 635 CD2 TYR A 34 -17.637 -17.644 -6.010 1.00 0.00 C ATOM 636 CE1 TYR A 34 -17.315 -15.182 -4.736 1.00 0.00 C ATOM 637 CE2 TYR A 34 -18.774 -16.829 -5.671 1.00 0.00 C ATOM 638 CZ TYR A 34 -18.557 -15.638 -5.051 1.00 0.00 C ATOM 639 OH TYR A 34 -19.631 -14.868 -4.730 1.00 0.00 O ATOM 0 H TYR A 34 -13.690 -16.147 -5.962 1.00 0.00 H new ATOM 0 HA TYR A 34 -13.889 -18.412 -7.826 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -15.491 -19.102 -6.234 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.472 -18.104 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -15.181 -15.660 -4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -17.782 -18.594 -6.503 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -17.185 -14.230 -4.243 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -19.777 -17.156 -5.904 1.00 0.00 H new ATOM 0 HH TYR A 34 -20.453 -15.318 -5.015 1.00 0.00 H new