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= -0.148 X(o=-0.15,f=-0.15) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.26) USER MOD Single : A 33 GLN : amide:sc= -6.42! C(o=-6.4!,f=-8.8!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.678 -5.690 -0.921 1.00 0.00 N ATOM 412 CA ALA A 22 -2.167 -5.992 0.413 1.00 0.00 C ATOM 413 C ALA A 22 -3.561 -5.388 0.589 1.00 0.00 C ATOM 414 O ALA A 22 -4.308 -5.789 1.481 1.00 0.00 O ATOM 415 CB ALA A 22 -1.172 -5.472 1.452 1.00 0.00 C ATOM 0 HA ALA A 22 -2.253 -7.069 0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.539 -5.699 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.205 -5.953 1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.061 -4.393 1.342 1.00 0.00 H new ATOM 421 N ARG A 23 -3.871 -4.434 -0.276 1.00 0.00 N ATOM 422 CA ARG A 23 -5.164 -3.770 -0.228 1.00 0.00 C ATOM 423 C ARG A 23 -6.153 -4.467 -1.164 1.00 0.00 C ATOM 424 O ARG A 23 -6.737 -3.831 -2.040 1.00 0.00 O ATOM 425 CB ARG A 23 -5.042 -2.298 -0.629 1.00 0.00 C ATOM 426 CG ARG A 23 -6.139 -1.459 0.030 1.00 0.00 C ATOM 427 CD ARG A 23 -7.481 -1.658 -0.679 1.00 0.00 C ATOM 428 NE ARG A 23 -8.419 -0.577 -0.299 1.00 0.00 N ATOM 429 CZ ARG A 23 -9.047 -0.506 0.893 1.00 0.00 C ATOM 430 NH1 ARG A 23 -8.843 -1.451 1.834 1.00 0.00 N ATOM 431 NH2 ARG A 23 -9.865 0.505 1.126 1.00 0.00 N ATOM 0 H ARG A 23 -3.250 -4.104 -1.015 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.528 -3.826 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.063 -1.918 -0.337 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.110 -2.206 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.233 -1.737 1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.862 -0.405 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.334 -1.661 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.903 -2.627 -0.412 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.602 0.160 -0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.209 -2.228 1.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.323 -1.388 2.732 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.014 1.216 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.348 0.574 2.022 1.00 0.00 H new ATOM 444 N ASP A 24 -6.311 -5.764 -0.947 1.00 0.00 N ATOM 445 CA ASP A 24 -7.220 -6.554 -1.761 1.00 0.00 C ATOM 446 C ASP A 24 -7.951 -7.561 -0.870 1.00 0.00 C ATOM 447 O ASP A 24 -9.132 -7.388 -0.571 1.00 0.00 O ATOM 448 CB ASP A 24 -6.460 -7.337 -2.833 1.00 0.00 C ATOM 449 CG ASP A 24 -6.288 -6.606 -4.166 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.622 -5.562 -4.241 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.878 -7.159 -5.171 1.00 0.00 O ATOM 0 H ASP A 24 -5.825 -6.288 -0.219 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.922 -5.872 -2.241 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.474 -7.591 -2.445 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.983 -8.276 -3.015 1.00 0.00 H new ATOM 457 N ILE A 25 -7.218 -8.590 -0.470 1.00 0.00 N ATOM 458 CA ILE A 25 -7.783 -9.624 0.380 1.00 0.00 C ATOM 459 C ILE A 25 -6.659 -10.300 1.167 1.00 0.00 C ATOM 460 O ILE A 25 -6.654 -10.272 2.398 1.00 0.00 O ATOM 461 CB ILE A 25 -8.626 -10.597 -0.447 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.171 -10.612 -1.908 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.117 -10.281 -0.314 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.076 -9.732 -2.772 1.00 0.00 C ATOM 0 H ILE A 25 -6.239 -8.730 -0.719 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.466 -9.187 1.109 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.474 -11.601 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.142 -10.259 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.183 -11.634 -2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.693 -10.987 -0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.414 -10.363 0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.307 -9.267 -0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.731 -9.760 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -10.100 -10.102 -2.721 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -9.043 -8.706 -2.406 1.00 0.00 H new ATOM 476 N ILE A 26 -5.734 -10.892 0.426 1.00 0.00 N ATOM 477 CA ILE A 26 -4.607 -11.574 1.040 1.00 0.00 C ATOM 478 C ILE A 26 -3.377 -11.428 0.142 1.00 0.00 C ATOM 479 O ILE A 26 -2.705 -12.413 -0.160 1.00 0.00 O ATOM 480 CB ILE A 26 -4.968 -13.026 1.358 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.156 -13.098 2.320 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.753 -13.790 1.891 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.482 -13.071 1.557 1.00 0.00 C ATOM 0 H ILE A 26 -5.742 -10.914 -0.594 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.359 -11.115 1.997 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.273 -13.512 0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.093 -14.010 2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.116 -12.260 3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.037 -14.819 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.962 -13.783 1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.394 -13.312 2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.310 -13.123 2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.553 -12.147 0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.529 -13.923 0.879 1.00 0.00 H new ATOM 495 N GLN A 27 -3.120 -10.193 -0.260 1.00 0.00 N ATOM 496 CA GLN A 27 -1.984 -9.906 -1.119 1.00 0.00 C ATOM 497 C GLN A 27 -2.157 -10.590 -2.476 1.00 0.00 C ATOM 498 O GLN A 27 -1.236 -10.605 -3.290 1.00 0.00 O ATOM 499 CB GLN A 27 -0.673 -10.331 -0.454 1.00 0.00 C ATOM 500 CG GLN A 27 0.531 -9.937 -1.311 1.00 0.00 C ATOM 501 CD GLN A 27 1.296 -11.175 -1.785 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.297 -11.528 -2.952 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.944 -11.813 -0.814 1.00 0.00 N ATOM 0 H GLN A 27 -3.679 -9.379 -0.007 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.939 -8.829 -1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.592 -9.866 0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.674 -11.410 -0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.195 -9.361 -2.173 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.196 -9.292 -0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.901 -11.463 0.143 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.484 -12.652 -1.027 1.00 0.00 H new ATOM 512 N ARG A 28 -3.345 -11.141 -2.677 1.00 0.00 N ATOM 513 CA ARG A 28 -3.651 -11.825 -3.922 1.00 0.00 C ATOM 514 C ARG A 28 -2.847 -13.122 -4.027 1.00 0.00 C ATOM 515 O ARG A 28 -2.106 -13.322 -4.988 1.00 0.00 O ATOM 516 CB ARG A 28 -3.337 -10.939 -5.130 1.00 0.00 C ATOM 517 CG ARG A 28 -4.055 -9.593 -5.023 1.00 0.00 C ATOM 518 CD ARG A 28 -3.088 -8.435 -5.278 1.00 0.00 C ATOM 519 NE ARG A 28 -3.690 -7.470 -6.226 1.00 0.00 N ATOM 520 CZ ARG A 28 -2.977 -6.668 -7.045 1.00 0.00 C ATOM 521 NH1 ARG A 28 -1.629 -6.706 -7.038 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.621 -5.844 -7.851 1.00 0.00 N ATOM 0 H ARG A 28 -4.107 -11.128 -1.999 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.717 -12.053 -3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.261 -10.777 -5.197 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.641 -11.446 -6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.872 -9.554 -5.743 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.498 -9.491 -4.032 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.851 -7.935 -4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.150 -8.816 -5.681 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.707 -7.407 -6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.140 -7.344 -6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.098 -6.096 -7.660 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.641 -5.821 -7.848 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.099 -5.231 -8.477 1.00 0.00 H new ATOM 535 N MET A 29 -3.019 -13.970 -3.023 1.00 0.00 N ATOM 536 CA MET A 29 -2.318 -15.243 -2.990 1.00 0.00 C ATOM 537 C MET A 29 -3.156 -16.312 -2.287 1.00 0.00 C ATOM 538 O MET A 29 -3.238 -17.447 -2.753 1.00 0.00 O ATOM 539 CB MET A 29 -0.986 -15.073 -2.256 1.00 0.00 C ATOM 540 CG MET A 29 -1.179 -15.174 -0.740 1.00 0.00 C ATOM 541 SD MET A 29 0.385 -14.949 0.090 1.00 0.00 S ATOM 542 CE MET A 29 0.810 -16.650 0.418 1.00 0.00 C ATOM 0 H MET A 29 -3.633 -13.801 -2.227 1.00 0.00 H new ATOM 0 HA MET A 29 -2.139 -15.565 -4.016 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.283 -15.837 -2.589 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.549 -14.107 -2.507 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.890 -14.419 -0.404 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.600 -16.146 -0.483 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.768 -16.692 0.937 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.039 -17.104 1.041 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.883 -17.195 -0.523 1.00 0.00 H new ATOM 552 N HIS A 30 -3.758 -15.912 -1.176 1.00 0.00 N ATOM 553 CA HIS A 30 -4.587 -16.821 -0.405 1.00 0.00 C ATOM 554 C HIS A 30 -6.003 -16.842 -0.984 1.00 0.00 C ATOM 555 O HIS A 30 -6.911 -17.428 -0.395 1.00 0.00 O ATOM 556 CB HIS A 30 -4.560 -16.455 1.080 1.00 0.00 C ATOM 557 CG HIS A 30 -5.004 -17.569 1.997 1.00 0.00 C ATOM 558 ND1 HIS A 30 -4.524 -18.863 1.891 1.00 0.00 N ATOM 559 CD2 HIS A 30 -5.887 -17.571 3.036 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.099 -19.601 2.828 1.00 0.00 C ATOM 561 NE2 HIS A 30 -5.944 -18.798 3.538 1.00 0.00 N ATOM 0 H HIS A 30 -3.687 -14.970 -0.792 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.187 -17.832 -0.478 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.547 -16.157 1.352 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.201 -15.588 1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.446 -16.718 3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.929 -20.654 3.000 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.523 -19.092 4.324 1.00 0.00 H new ATOM 569 N LEU A 31 -6.148 -16.197 -2.132 1.00 0.00 N ATOM 570 CA LEU A 31 -7.438 -16.134 -2.798 1.00 0.00 C ATOM 571 C LEU A 31 -7.827 -17.533 -3.280 1.00 0.00 C ATOM 572 O LEU A 31 -7.182 -18.518 -2.923 1.00 0.00 O ATOM 573 CB LEU A 31 -7.415 -15.084 -3.910 1.00 0.00 C ATOM 574 CG LEU A 31 -7.854 -13.674 -3.511 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.587 -12.677 -4.640 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.318 -13.659 -3.067 1.00 0.00 C ATOM 0 H LEU A 31 -5.393 -15.713 -2.618 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.212 -15.810 -2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.402 -15.028 -4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.058 -15.428 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.256 -13.360 -2.656 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.908 -11.682 -4.331 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.521 -12.660 -4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.142 -12.977 -5.529 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.604 -12.644 -2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.950 -14.002 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.445 -14.319 -2.209 1.00 0.00 H new ATOM 588 N ARG A 32 -8.879 -17.576 -4.084 1.00 0.00 N ATOM 589 CA ARG A 32 -9.362 -18.838 -4.618 1.00 0.00 C ATOM 590 C ARG A 32 -8.825 -19.055 -6.034 1.00 0.00 C ATOM 591 O ARG A 32 -7.811 -19.725 -6.222 1.00 0.00 O ATOM 592 CB ARG A 32 -10.891 -18.875 -4.649 1.00 0.00 C ATOM 593 CG ARG A 32 -11.438 -19.833 -3.587 1.00 0.00 C ATOM 594 CD ARG A 32 -11.113 -21.285 -3.941 1.00 0.00 C ATOM 595 NE ARG A 32 -12.362 -22.072 -4.041 1.00 0.00 N ATOM 596 CZ ARG A 32 -12.407 -23.422 -4.047 1.00 0.00 C ATOM 597 NH1 ARG A 32 -11.272 -24.146 -3.960 1.00 0.00 N ATOM 598 NH2 ARG A 32 -13.579 -24.022 -4.141 1.00 0.00 N ATOM 0 H ARG A 32 -9.411 -16.757 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.004 -19.633 -3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.286 -17.874 -4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.231 -19.188 -5.636 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.010 -19.587 -2.615 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.517 -19.709 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.571 -21.325 -4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.461 -21.716 -3.181 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.244 -21.564 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.370 -23.674 -3.889 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.315 -25.165 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.432 -23.467 -4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.631 -25.041 -4.147 1.00 0.00 H new ATOM 611 N GLN A 33 -9.529 -18.473 -6.995 1.00 0.00 N ATOM 612 CA GLN A 33 -9.135 -18.594 -8.388 1.00 0.00 C ATOM 613 C GLN A 33 -8.361 -19.895 -8.610 1.00 0.00 C ATOM 614 O GLN A 33 -7.203 -19.869 -9.025 1.00 0.00 O ATOM 615 CB GLN A 33 -8.314 -17.383 -8.833 1.00 0.00 C ATOM 616 CG GLN A 33 -7.244 -17.036 -7.796 1.00 0.00 C ATOM 617 CD GLN A 33 -7.615 -15.766 -7.028 1.00 0.00 C ATOM 618 OE1 GLN A 33 -6.772 -14.978 -6.634 1.00 0.00 O ATOM 619 NE2 GLN A 33 -8.923 -15.613 -6.838 1.00 0.00 N ATOM 0 H GLN A 33 -10.369 -17.917 -6.836 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.037 -18.623 -8.999 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -7.841 -17.592 -9.793 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -8.973 -16.527 -8.982 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -7.126 -17.865 -7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.283 -16.898 -8.292 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.575 -16.311 -7.195 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.273 -14.797 -6.336 1.00 0.00 H new ATOM 628 N TYR A 34 -9.030 -21.002 -8.324 1.00 0.00 N ATOM 629 CA TYR A 34 -8.419 -22.310 -8.487 1.00 0.00 C ATOM 630 C TYR A 34 -8.651 -22.851 -9.899 1.00 0.00 C ATOM 631 O TYR A 34 -8.699 -24.063 -10.103 1.00 0.00 O ATOM 632 CB TYR A 34 -9.115 -23.229 -7.481 1.00 0.00 C ATOM 633 CG TYR A 34 -10.405 -23.862 -8.005 1.00 0.00 C ATOM 634 CD1 TYR A 34 -11.193 -23.176 -8.908 1.00 0.00 C ATOM 635 CD2 TYR A 34 -10.782 -25.117 -7.575 1.00 0.00 C ATOM 636 CE1 TYR A 34 -12.407 -23.771 -9.401 1.00 0.00 C ATOM 637 CE2 TYR A 34 -11.997 -25.713 -8.068 1.00 0.00 C ATOM 638 CZ TYR A 34 -12.749 -25.010 -8.958 1.00 0.00 C ATOM 639 OH TYR A 34 -13.897 -25.573 -9.424 1.00 0.00 O ATOM 0 H TYR A 34 -9.990 -21.020 -7.980 1.00 0.00 H new ATOM 0 HA TYR A 34 -7.342 -22.253 -8.326 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -8.425 -24.022 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.342 -22.659 -6.580 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -10.898 -22.193 -9.244 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -10.166 -25.653 -6.868 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -13.032 -23.245 -10.107 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -12.304 -26.695 -7.739 1.00 0.00 H new ATOM 0 HH TYR A 34 -14.013 -26.459 -9.022 1.00 0.00 H new