USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=5 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 Set 1.1: A 27 GLN :FLIP amide:sc= -0.821 F(o=-8.7,f=-7.2) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -6.41! C(o=-8.7!,f=-7.2!) USER MOD Single : A 29 MET CE :methyl 174:sc= 0 (180deg=-0.0302) USER MOD Single : A 30 HIS : no HE2:sc= 0.0834 K(o=0.083,f=-4.5!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.586 -4.503 -3.713 1.00 0.00 N ATOM 412 CA ALA A 22 -2.568 -3.760 -4.484 1.00 0.00 C ATOM 413 C ALA A 22 -3.621 -4.728 -5.027 1.00 0.00 C ATOM 414 O ALA A 22 -4.715 -4.313 -5.406 1.00 0.00 O ATOM 415 CB ALA A 22 -1.863 -2.982 -5.597 1.00 0.00 C ATOM 0 HA ALA A 22 -3.081 -3.033 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.600 -2.425 -6.175 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.146 -2.288 -5.158 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.339 -3.678 -6.252 1.00 0.00 H new ATOM 421 N ARG A 23 -3.254 -6.001 -5.048 1.00 0.00 N ATOM 422 CA ARG A 23 -4.153 -7.032 -5.539 1.00 0.00 C ATOM 423 C ARG A 23 -4.966 -7.621 -4.385 1.00 0.00 C ATOM 424 O ARG A 23 -4.949 -8.830 -4.161 1.00 0.00 O ATOM 425 CB ARG A 23 -3.378 -8.155 -6.232 1.00 0.00 C ATOM 426 CG ARG A 23 -2.392 -7.589 -7.256 1.00 0.00 C ATOM 427 CD ARG A 23 -3.119 -7.127 -8.520 1.00 0.00 C ATOM 428 NE ARG A 23 -3.038 -8.176 -9.562 1.00 0.00 N ATOM 429 CZ ARG A 23 -3.584 -8.064 -10.792 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.256 -6.947 -11.144 1.00 0.00 N ATOM 431 NH2 ARG A 23 -3.450 -9.063 -11.644 1.00 0.00 N ATOM 0 H ARG A 23 -2.346 -6.342 -4.733 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.824 -6.569 -6.262 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.839 -8.742 -5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.075 -8.831 -6.728 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.848 -6.752 -6.818 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.654 -8.349 -7.514 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.162 -6.910 -8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.675 -6.202 -8.888 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.539 -9.037 -9.337 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.354 -6.180 -10.479 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.665 -6.870 -12.075 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.940 -9.903 -11.369 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.856 -8.995 -12.577 1.00 0.00 H new ATOM 444 N ASP A 24 -5.659 -6.738 -3.680 1.00 0.00 N ATOM 445 CA ASP A 24 -6.478 -7.154 -2.555 1.00 0.00 C ATOM 446 C ASP A 24 -7.775 -6.344 -2.546 1.00 0.00 C ATOM 447 O ASP A 24 -8.829 -6.849 -2.932 1.00 0.00 O ATOM 448 CB ASP A 24 -5.756 -6.906 -1.229 1.00 0.00 C ATOM 449 CG ASP A 24 -5.295 -8.169 -0.497 1.00 0.00 C ATOM 450 OD1 ASP A 24 -4.151 -8.252 -0.027 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.178 -9.106 -0.418 1.00 0.00 O ATOM 0 H ASP A 24 -5.670 -5.735 -3.867 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.682 -8.219 -2.662 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.887 -6.276 -1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.419 -6.345 -0.571 1.00 0.00 H new ATOM 457 N ILE A 25 -7.658 -5.102 -2.100 1.00 0.00 N ATOM 458 CA ILE A 25 -8.808 -4.218 -2.035 1.00 0.00 C ATOM 459 C ILE A 25 -8.394 -2.894 -1.392 1.00 0.00 C ATOM 460 O ILE A 25 -9.147 -2.317 -0.608 1.00 0.00 O ATOM 461 CB ILE A 25 -9.976 -4.908 -1.326 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.470 -5.909 -0.286 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.923 -5.559 -2.336 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.973 -5.548 1.113 1.00 0.00 C ATOM 0 H ILE A 25 -6.783 -4.687 -1.780 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.166 -3.986 -3.038 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.548 -4.150 -0.792 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.805 -6.912 -0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.380 -5.925 -0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.744 -6.042 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -11.322 -4.796 -3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.379 -6.303 -2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.599 -6.276 1.833 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.616 -4.554 1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.063 -5.557 1.121 1.00 0.00 H new ATOM 476 N ILE A 26 -7.196 -2.451 -1.744 1.00 0.00 N ATOM 477 CA ILE A 26 -6.672 -1.205 -1.210 1.00 0.00 C ATOM 478 C ILE A 26 -6.175 -0.330 -2.363 1.00 0.00 C ATOM 479 O ILE A 26 -6.322 0.891 -2.327 1.00 0.00 O ATOM 480 CB ILE A 26 -5.608 -1.484 -0.147 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.918 -2.826 -0.401 1.00 0.00 C ATOM 482 CG2 ILE A 26 -6.204 -1.404 1.260 1.00 0.00 C ATOM 483 CD1 ILE A 26 -4.025 -2.757 -1.641 1.00 0.00 C ATOM 0 H ILE A 26 -6.573 -2.933 -2.392 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.459 -0.647 -0.702 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.844 -0.710 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.320 -3.102 0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.668 -3.606 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.426 -1.606 1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.611 -0.407 1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.000 -2.142 1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.546 -3.724 -1.799 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.630 -2.505 -2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.261 -1.993 -1.497 1.00 0.00 H new ATOM 495 N GLN A 27 -5.598 -0.988 -3.357 1.00 0.00 N ATOM 496 CA GLN A 27 -5.078 -0.285 -4.517 1.00 0.00 C ATOM 497 C GLN A 27 -6.103 0.730 -5.026 1.00 0.00 C ATOM 498 O GLN A 27 -5.775 1.596 -5.836 1.00 0.00 O ATOM 499 CB GLN A 27 -4.685 -1.267 -5.623 1.00 0.00 C ATOM 500 CG GLN A 27 -3.783 -0.595 -6.659 1.00 0.00 C ATOM 501 CD GLN A 27 -4.130 -1.062 -8.075 1.00 0.00 C ATOM 502 OE1 GLN A 27 -3.073 -1.232 -8.862 1.00 0.00 O flip ATOM 503 NE2 GLN A 27 -5.281 -1.257 -8.427 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.479 -2.001 -3.383 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.179 0.254 -4.218 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.169 -2.123 -5.188 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.582 -1.649 -6.110 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.891 0.488 -6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.740 -0.825 -6.442 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.047 -1.107 -7.771 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.477 -1.570 -9.378 1.00 0.00 H new ATOM 512 N ARG A 28 -7.323 0.590 -4.529 1.00 0.00 N ATOM 513 CA ARG A 28 -8.398 1.485 -4.922 1.00 0.00 C ATOM 514 C ARG A 28 -8.952 2.220 -3.701 1.00 0.00 C ATOM 515 O ARG A 28 -9.907 2.987 -3.812 1.00 0.00 O ATOM 516 CB ARG A 28 -9.533 0.717 -5.604 1.00 0.00 C ATOM 517 CG ARG A 28 -10.015 -0.440 -4.726 1.00 0.00 C ATOM 518 CD ARG A 28 -9.242 -1.724 -5.037 1.00 0.00 C ATOM 519 NE ARG A 28 -10.176 -2.784 -5.477 1.00 0.00 N ATOM 520 CZ ARG A 28 -10.565 -2.966 -6.757 1.00 0.00 C ATOM 521 NH1 ARG A 28 -10.104 -2.158 -7.734 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.404 -3.946 -7.037 1.00 0.00 N ATOM 0 H ARG A 28 -7.591 -0.130 -3.858 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.986 2.206 -5.628 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -10.363 1.393 -5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -9.191 0.332 -6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.888 -0.181 -3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.080 -0.604 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.503 -1.534 -5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.696 -2.053 -4.153 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.549 -3.417 -4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.457 -1.403 -7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.403 -2.302 -8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.748 -4.551 -6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.708 -4.098 -7.999 1.00 0.00 H new ATOM 535 N MET A 29 -8.328 1.960 -2.561 1.00 0.00 N ATOM 536 CA MET A 29 -8.747 2.588 -1.319 1.00 0.00 C ATOM 537 C MET A 29 -8.229 4.025 -1.229 1.00 0.00 C ATOM 538 O MET A 29 -8.837 4.868 -0.571 1.00 0.00 O ATOM 539 CB MET A 29 -8.215 1.779 -0.134 1.00 0.00 C ATOM 540 CG MET A 29 -6.691 1.877 -0.042 1.00 0.00 C ATOM 541 SD MET A 29 -6.219 2.599 1.521 1.00 0.00 S ATOM 542 CE MET A 29 -4.610 3.243 1.092 1.00 0.00 C ATOM 0 H MET A 29 -7.536 1.323 -2.471 1.00 0.00 H new ATOM 0 HA MET A 29 -9.836 2.612 -1.295 1.00 0.00 H new ATOM 0 HB2 MET A 29 -8.663 2.144 0.790 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.510 0.735 -0.240 1.00 0.00 H new ATOM 0 HG2 MET A 29 -6.248 0.886 -0.143 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.307 2.483 -0.863 1.00 0.00 H new ATOM 0 HE1 MET A 29 -4.215 3.822 1.927 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.934 2.417 0.872 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.697 3.884 0.215 1.00 0.00 H new ATOM 552 N HIS A 30 -7.110 4.260 -1.899 1.00 0.00 N ATOM 553 CA HIS A 30 -6.504 5.581 -1.904 1.00 0.00 C ATOM 554 C HIS A 30 -5.173 5.531 -2.656 1.00 0.00 C ATOM 555 O HIS A 30 -4.231 6.241 -2.304 1.00 0.00 O ATOM 556 CB HIS A 30 -6.361 6.117 -0.477 1.00 0.00 C ATOM 557 CG HIS A 30 -7.229 7.318 -0.184 1.00 0.00 C ATOM 558 ND1 HIS A 30 -8.581 7.355 -0.474 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.922 8.523 0.378 1.00 0.00 C ATOM 560 CE1 HIS A 30 -9.058 8.534 -0.100 1.00 0.00 C ATOM 561 NE2 HIS A 30 -8.028 9.255 0.427 1.00 0.00 N ATOM 0 H HIS A 30 -6.607 3.558 -2.442 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.152 6.282 -2.430 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.609 5.322 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.319 6.383 -0.302 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -9.120 6.603 -0.903 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.946 8.829 0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.082 8.865 -0.196 1.00 0.00 H new ATOM 569 N LEU A 31 -5.136 4.686 -3.675 1.00 0.00 N ATOM 570 CA LEU A 31 -3.935 4.535 -4.479 1.00 0.00 C ATOM 571 C LEU A 31 -4.154 5.193 -5.843 1.00 0.00 C ATOM 572 O LEU A 31 -5.141 5.900 -6.045 1.00 0.00 O ATOM 573 CB LEU A 31 -3.529 3.063 -4.564 1.00 0.00 C ATOM 574 CG LEU A 31 -2.444 2.610 -3.587 1.00 0.00 C ATOM 575 CD1 LEU A 31 -2.015 1.168 -3.872 1.00 0.00 C ATOM 576 CD2 LEU A 31 -1.255 3.573 -3.601 1.00 0.00 C ATOM 0 H LEU A 31 -5.919 4.098 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.095 5.046 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.416 2.452 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.185 2.859 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.863 2.629 -2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.242 0.871 -3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.875 0.506 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.622 1.099 -4.886 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.498 3.227 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.828 3.610 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.590 4.569 -3.312 1.00 0.00 H new ATOM 588 N ARG A 32 -3.217 4.937 -6.744 1.00 0.00 N ATOM 589 CA ARG A 32 -3.295 5.495 -8.084 1.00 0.00 C ATOM 590 C ARG A 32 -1.923 5.450 -8.758 1.00 0.00 C ATOM 591 O ARG A 32 -1.179 6.429 -8.726 1.00 0.00 O ATOM 592 CB ARG A 32 -3.792 6.942 -8.050 1.00 0.00 C ATOM 593 CG ARG A 32 -5.240 7.036 -8.536 1.00 0.00 C ATOM 594 CD ARG A 32 -5.302 7.528 -9.983 1.00 0.00 C ATOM 595 NE ARG A 32 -4.931 8.959 -10.048 1.00 0.00 N ATOM 596 CZ ARG A 32 -4.989 9.705 -11.172 1.00 0.00 C ATOM 597 NH1 ARG A 32 -5.405 9.161 -12.335 1.00 0.00 N ATOM 598 NH2 ARG A 32 -4.635 10.975 -11.115 1.00 0.00 N ATOM 0 H ARG A 32 -2.400 4.351 -6.573 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.003 4.893 -8.653 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.719 7.331 -7.035 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.153 7.565 -8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.717 6.059 -8.460 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.800 7.715 -7.893 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.627 6.940 -10.605 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.307 7.386 -10.381 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.612 9.410 -9.191 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.679 8.179 -12.370 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.446 9.732 -13.179 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.324 11.378 -10.231 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.673 11.553 -11.955 1.00 0.00 H new ATOM 611 N GLN A 33 -1.629 4.304 -9.355 1.00 0.00 N ATOM 612 CA GLN A 33 -0.359 4.118 -10.036 1.00 0.00 C ATOM 613 C GLN A 33 -0.580 3.992 -11.545 1.00 0.00 C ATOM 614 O GLN A 33 -0.937 4.967 -12.206 1.00 0.00 O ATOM 615 CB GLN A 33 0.384 2.899 -9.487 1.00 0.00 C ATOM 616 CG GLN A 33 -0.572 1.723 -9.274 1.00 0.00 C ATOM 617 CD GLN A 33 -0.991 1.617 -7.808 1.00 0.00 C ATOM 618 OE1 GLN A 33 -1.091 2.788 -7.186 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -1.211 0.541 -7.274 1.00 0.00 N flip ATOM 0 H GLN A 33 -2.249 3.495 -9.381 1.00 0.00 H new ATOM 0 HA GLN A 33 0.262 4.994 -9.851 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.175 2.609 -10.179 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.865 3.157 -8.543 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.455 1.850 -9.900 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.090 0.797 -9.586 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.116 -0.323 -7.808 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.490 0.506 -6.294 1.00 0.00 H new ATOM 628 N TYR A 34 -0.358 2.786 -12.045 1.00 0.00 N ATOM 629 CA TYR A 34 -0.528 2.521 -13.463 1.00 0.00 C ATOM 630 C TYR A 34 -2.010 2.402 -13.825 1.00 0.00 C ATOM 631 O TYR A 34 -2.420 1.438 -14.469 1.00 0.00 O ATOM 632 CB TYR A 34 0.158 1.180 -13.727 1.00 0.00 C ATOM 633 CG TYR A 34 1.658 1.293 -14.010 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.501 1.826 -13.057 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.166 0.863 -15.219 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.912 1.932 -13.323 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.577 0.969 -15.485 1.00 0.00 C ATOM 638 CZ TYR A 34 4.380 1.499 -14.524 1.00 0.00 C ATOM 639 OH TYR A 34 5.714 1.599 -14.775 1.00 0.00 O ATOM 0 H TYR A 34 -0.062 1.981 -11.493 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.105 3.331 -14.058 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.009 0.531 -12.864 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.326 0.697 -14.576 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.103 2.164 -12.112 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.505 0.447 -15.965 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.583 2.346 -12.585 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.988 0.635 -16.426 1.00 0.00 H new ATOM 0 HH TYR A 34 5.905 1.250 -15.671 1.00 0.00 H new