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= -0.72 K(o=-0.72,f=-4.2!) USER MOD Single : A 29 MET CE :methyl -112:sc= -0.518 (180deg=-5.13!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0786 X(o=-0.079,f=-0.33) USER MOD Single : A 33 GLN : amide:sc= -6.74! C(o=-6.7!,f=-6.3!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -2.408 -5.000 -0.929 1.00 0.00 N ATOM 412 CA ALA A 22 -2.681 -5.491 0.411 1.00 0.00 C ATOM 413 C ALA A 22 -4.188 -5.440 0.672 1.00 0.00 C ATOM 414 O ALA A 22 -4.695 -6.145 1.542 1.00 0.00 O ATOM 415 CB ALA A 22 -1.885 -4.669 1.427 1.00 0.00 C ATOM 0 HA ALA A 22 -2.365 -6.529 0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.089 -5.037 2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.820 -4.762 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.178 -3.622 1.357 1.00 0.00 H new ATOM 421 N ARG A 23 -4.861 -4.597 -0.098 1.00 0.00 N ATOM 422 CA ARG A 23 -6.300 -4.444 0.038 1.00 0.00 C ATOM 423 C ARG A 23 -7.027 -5.377 -0.932 1.00 0.00 C ATOM 424 O ARG A 23 -7.854 -4.931 -1.726 1.00 0.00 O ATOM 425 CB ARG A 23 -6.728 -3.002 -0.234 1.00 0.00 C ATOM 426 CG ARG A 23 -6.423 -2.102 0.966 1.00 0.00 C ATOM 427 CD ARG A 23 -5.254 -1.162 0.663 1.00 0.00 C ATOM 428 NE ARG A 23 -5.766 0.166 0.255 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.981 1.197 -0.119 1.00 0.00 C ATOM 430 NH1 ARG A 23 -3.638 1.063 -0.140 1.00 0.00 N ATOM 431 NH2 ARG A 23 -5.545 2.340 -0.465 1.00 0.00 N ATOM 0 H ARG A 23 -4.436 -4.013 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.566 -4.702 1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.210 -2.626 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.795 -2.971 -0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.307 -1.518 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.185 -2.716 1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.619 -1.062 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.635 -1.582 -0.130 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.776 0.310 0.257 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.210 0.177 0.128 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.052 1.848 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.561 2.434 -0.447 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.965 3.129 -0.750 1.00 0.00 H new ATOM 444 N ASP A 24 -6.692 -6.656 -0.836 1.00 0.00 N ATOM 445 CA ASP A 24 -7.304 -7.655 -1.697 1.00 0.00 C ATOM 446 C ASP A 24 -7.632 -8.900 -0.869 1.00 0.00 C ATOM 447 O ASP A 24 -8.798 -9.174 -0.589 1.00 0.00 O ATOM 448 CB ASP A 24 -6.352 -8.072 -2.819 1.00 0.00 C ATOM 449 CG ASP A 24 -6.419 -7.203 -4.077 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.681 -6.215 -4.211 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.285 -7.582 -4.956 1.00 0.00 O ATOM 0 H ASP A 24 -6.006 -7.023 -0.176 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.205 -7.222 -2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.332 -8.053 -2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.569 -9.104 -3.096 1.00 0.00 H new ATOM 457 N ILE A 25 -6.583 -9.622 -0.502 1.00 0.00 N ATOM 458 CA ILE A 25 -6.746 -10.830 0.287 1.00 0.00 C ATOM 459 C ILE A 25 -5.413 -11.187 0.947 1.00 0.00 C ATOM 460 O ILE A 25 -5.309 -11.212 2.173 1.00 0.00 O ATOM 461 CB ILE A 25 -7.326 -11.957 -0.571 1.00 0.00 C ATOM 462 CG1 ILE A 25 -6.751 -11.919 -1.989 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.856 -11.911 -0.574 1.00 0.00 C ATOM 464 CD1 ILE A 25 -6.126 -13.264 -2.362 1.00 0.00 C ATOM 0 H ILE A 25 -5.617 -9.393 -0.737 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.467 -10.666 1.088 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.031 -12.909 -0.129 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.540 -11.671 -2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.000 -11.132 -2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.243 -12.722 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.225 -12.022 0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.190 -10.956 -0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.725 -13.211 -3.374 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.321 -13.497 -1.665 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.886 -14.044 -2.314 1.00 0.00 H new ATOM 476 N ILE A 26 -4.424 -11.454 0.106 1.00 0.00 N ATOM 477 CA ILE A 26 -3.101 -11.807 0.592 1.00 0.00 C ATOM 478 C ILE A 26 -2.046 -11.048 -0.215 1.00 0.00 C ATOM 479 O ILE A 26 -1.123 -11.651 -0.759 1.00 0.00 O ATOM 480 CB ILE A 26 -2.912 -13.326 0.576 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.190 -14.042 1.018 1.00 0.00 C ATOM 482 CG2 ILE A 26 -1.704 -13.737 1.419 1.00 0.00 C ATOM 483 CD1 ILE A 26 -4.564 -13.662 2.453 1.00 0.00 C ATOM 0 H ILE A 26 -4.513 -11.433 -0.910 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.985 -11.505 1.633 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.708 -13.634 -0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.007 -13.783 0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.049 -15.121 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.592 -14.821 1.391 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.805 -13.269 1.019 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.853 -13.414 2.450 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.476 -14.185 2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.755 -13.944 3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.728 -12.586 2.514 1.00 0.00 H new ATOM 495 N GLN A 27 -2.219 -9.735 -0.266 1.00 0.00 N ATOM 496 CA GLN A 27 -1.293 -8.887 -0.996 1.00 0.00 C ATOM 497 C GLN A 27 -1.295 -9.254 -2.481 1.00 0.00 C ATOM 498 O GLN A 27 -0.445 -8.792 -3.241 1.00 0.00 O ATOM 499 CB GLN A 27 0.118 -8.982 -0.410 1.00 0.00 C ATOM 500 CG GLN A 27 1.068 -8.006 -1.106 1.00 0.00 C ATOM 501 CD GLN A 27 2.181 -8.754 -1.843 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.284 -9.969 -1.795 1.00 0.00 O ATOM 503 NE2 GLN A 27 3.005 -7.963 -2.523 1.00 0.00 N ATOM 0 H GLN A 27 -2.987 -9.238 0.186 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.623 -7.853 -0.896 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.087 -8.766 0.658 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.493 -10.000 -0.519 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.510 -7.391 -1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.505 -7.331 -0.370 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.861 -6.953 -2.520 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.781 -8.366 -3.048 1.00 0.00 H new ATOM 512 N ARG A 28 -2.261 -10.083 -2.851 1.00 0.00 N ATOM 513 CA ARG A 28 -2.385 -10.517 -4.232 1.00 0.00 C ATOM 514 C ARG A 28 -1.237 -11.460 -4.597 1.00 0.00 C ATOM 515 O ARG A 28 -0.674 -11.368 -5.687 1.00 0.00 O ATOM 516 CB ARG A 28 -2.377 -9.323 -5.189 1.00 0.00 C ATOM 517 CG ARG A 28 -3.473 -8.320 -4.821 1.00 0.00 C ATOM 518 CD ARG A 28 -4.242 -7.867 -6.064 1.00 0.00 C ATOM 519 NE ARG A 28 -5.456 -8.694 -6.237 1.00 0.00 N ATOM 520 CZ ARG A 28 -6.084 -8.879 -7.418 1.00 0.00 C ATOM 521 NH1 ARG A 28 -5.615 -8.296 -8.542 1.00 0.00 N ATOM 522 NH2 ARG A 28 -7.163 -9.638 -7.456 1.00 0.00 N ATOM 0 H ARG A 28 -2.964 -10.465 -2.219 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.336 -11.040 -4.330 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.404 -8.833 -5.157 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.525 -9.670 -6.211 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.162 -8.774 -4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.029 -7.455 -4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.518 -6.817 -5.968 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.606 -7.951 -6.946 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.843 -9.153 -5.413 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.780 -7.711 -8.503 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.095 -8.441 -9.430 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.510 -10.074 -6.602 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.650 -9.788 -8.340 1.00 0.00 H new ATOM 535 N MET A 29 -0.924 -12.348 -3.664 1.00 0.00 N ATOM 536 CA MET A 29 0.147 -13.308 -3.874 1.00 0.00 C ATOM 537 C MET A 29 -0.378 -14.742 -3.788 1.00 0.00 C ATOM 538 O MET A 29 -0.008 -15.592 -4.596 1.00 0.00 O ATOM 539 CB MET A 29 1.235 -13.099 -2.819 1.00 0.00 C ATOM 540 CG MET A 29 0.900 -13.848 -1.529 1.00 0.00 C ATOM 541 SD MET A 29 2.170 -13.563 -0.308 1.00 0.00 S ATOM 542 CE MET A 29 1.524 -14.532 1.045 1.00 0.00 C ATOM 0 H MET A 29 -1.393 -12.423 -2.761 1.00 0.00 H new ATOM 0 HA MET A 29 0.560 -13.151 -4.870 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.193 -13.446 -3.206 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.342 -12.035 -2.608 1.00 0.00 H new ATOM 0 HG2 MET A 29 -0.065 -13.515 -1.146 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.812 -14.915 -1.731 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.219 -13.869 1.854 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.663 -15.107 0.703 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.295 -15.213 1.405 1.00 0.00 H new ATOM 552 N HIS A 30 -1.232 -14.968 -2.800 1.00 0.00 N ATOM 553 CA HIS A 30 -1.812 -16.285 -2.599 1.00 0.00 C ATOM 554 C HIS A 30 -3.035 -16.451 -3.502 1.00 0.00 C ATOM 555 O HIS A 30 -3.759 -17.441 -3.397 1.00 0.00 O ATOM 556 CB HIS A 30 -2.131 -16.517 -1.120 1.00 0.00 C ATOM 557 CG HIS A 30 -1.778 -17.900 -0.626 1.00 0.00 C ATOM 558 ND1 HIS A 30 -0.516 -18.450 -0.777 1.00 0.00 N ATOM 559 CD2 HIS A 30 -2.532 -18.835 0.019 1.00 0.00 C ATOM 560 CE1 HIS A 30 -0.523 -19.663 -0.244 1.00 0.00 C ATOM 561 NE2 HIS A 30 -1.773 -19.900 0.249 1.00 0.00 N ATOM 0 H HIS A 30 -1.536 -14.261 -2.130 1.00 0.00 H new ATOM 0 HA HIS A 30 -1.090 -17.051 -2.881 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.593 -15.781 -0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.195 -16.344 -0.957 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.570 -18.728 0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.314 -20.345 -0.206 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.075 -20.755 0.717 1.00 0.00 H new ATOM 569 N LEU A 31 -3.228 -15.470 -4.370 1.00 0.00 N ATOM 570 CA LEU A 31 -4.351 -15.495 -5.292 1.00 0.00 C ATOM 571 C LEU A 31 -4.281 -16.767 -6.139 1.00 0.00 C ATOM 572 O LEU A 31 -3.598 -17.723 -5.775 1.00 0.00 O ATOM 573 CB LEU A 31 -4.396 -14.207 -6.118 1.00 0.00 C ATOM 574 CG LEU A 31 -5.583 -13.281 -5.852 1.00 0.00 C ATOM 575 CD1 LEU A 31 -5.180 -11.813 -6.010 1.00 0.00 C ATOM 576 CD2 LEU A 31 -6.774 -13.646 -6.740 1.00 0.00 C ATOM 0 H LEU A 31 -2.625 -14.652 -4.455 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.293 -15.527 -4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.478 -13.649 -5.935 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.400 -14.476 -7.174 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.898 -13.420 -4.818 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.043 -11.176 -5.815 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.386 -11.575 -5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.824 -11.641 -7.026 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.604 -12.972 -6.530 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.488 -13.555 -7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.079 -14.672 -6.535 1.00 0.00 H new ATOM 588 N ARG A 32 -4.998 -16.738 -7.253 1.00 0.00 N ATOM 589 CA ARG A 32 -5.026 -17.877 -8.154 1.00 0.00 C ATOM 590 C ARG A 32 -3.625 -18.156 -8.701 1.00 0.00 C ATOM 591 O ARG A 32 -2.994 -19.145 -8.329 1.00 0.00 O ATOM 592 CB ARG A 32 -5.982 -17.630 -9.323 1.00 0.00 C ATOM 593 CG ARG A 32 -6.022 -18.838 -10.263 1.00 0.00 C ATOM 594 CD ARG A 32 -7.002 -19.898 -9.752 1.00 0.00 C ATOM 595 NE ARG A 32 -8.217 -19.912 -10.597 1.00 0.00 N ATOM 596 CZ ARG A 32 -9.408 -20.410 -10.200 1.00 0.00 C ATOM 597 NH1 ARG A 32 -9.553 -20.940 -8.967 1.00 0.00 N ATOM 598 NH2 ARG A 32 -10.428 -20.372 -11.037 1.00 0.00 N ATOM 0 H ARG A 32 -5.564 -15.944 -7.552 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.377 -18.740 -7.587 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.983 -17.427 -8.942 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.666 -16.745 -9.875 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.317 -18.516 -11.262 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.025 -19.270 -10.348 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.528 -20.880 -9.765 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.271 -19.688 -8.717 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.151 -19.522 -11.537 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.759 -20.967 -8.327 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.456 -21.314 -8.676 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.310 -19.971 -11.967 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.335 -20.744 -10.753 1.00 0.00 H new ATOM 611 N GLN A 33 -3.177 -17.267 -9.577 1.00 0.00 N ATOM 612 CA GLN A 33 -1.862 -17.404 -10.178 1.00 0.00 C ATOM 613 C GLN A 33 -1.426 -18.871 -10.169 1.00 0.00 C ATOM 614 O GLN A 33 -0.409 -19.217 -9.570 1.00 0.00 O ATOM 615 CB GLN A 33 -0.836 -16.524 -9.462 1.00 0.00 C ATOM 616 CG GLN A 33 -1.067 -16.532 -7.949 1.00 0.00 C ATOM 617 CD GLN A 33 -1.634 -15.193 -7.473 1.00 0.00 C ATOM 618 OE1 GLN A 33 -1.346 -14.719 -6.387 1.00 0.00 O ATOM 619 NE2 GLN A 33 -2.454 -14.613 -8.345 1.00 0.00 N ATOM 0 H GLN A 33 -3.703 -16.449 -9.884 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.921 -17.067 -11.213 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.170 -16.880 -9.682 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.902 -15.503 -9.838 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.755 -17.336 -7.687 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.128 -16.736 -7.435 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.652 -15.065 -9.237 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.885 -13.716 -8.121 1.00 0.00 H new ATOM 628 N TYR A 34 -2.216 -19.694 -10.842 1.00 0.00 N ATOM 629 CA TYR A 34 -1.925 -21.116 -10.920 1.00 0.00 C ATOM 630 C TYR A 34 -0.997 -21.422 -12.098 1.00 0.00 C ATOM 631 O TYR A 34 -1.139 -22.454 -12.752 1.00 0.00 O ATOM 632 CB TYR A 34 -3.269 -21.811 -11.151 1.00 0.00 C ATOM 633 CG TYR A 34 -3.673 -21.910 -12.622 1.00 0.00 C ATOM 634 CD1 TYR A 34 -4.178 -20.804 -13.276 1.00 0.00 C ATOM 635 CD2 TYR A 34 -3.533 -23.105 -13.297 1.00 0.00 C ATOM 636 CE1 TYR A 34 -4.560 -20.897 -14.661 1.00 0.00 C ATOM 637 CE2 TYR A 34 -3.914 -23.198 -14.683 1.00 0.00 C ATOM 638 CZ TYR A 34 -4.409 -22.090 -15.297 1.00 0.00 C ATOM 639 OH TYR A 34 -4.767 -22.178 -16.605 1.00 0.00 O ATOM 0 H TYR A 34 -3.058 -19.403 -11.339 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.430 -21.456 -10.010 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -3.225 -22.815 -10.729 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.044 -21.271 -10.608 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.287 -19.868 -12.748 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.138 -23.971 -12.786 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.957 -20.039 -15.183 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.809 -24.127 -15.223 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.603 -23.088 -16.928 1.00 0.00 H new