USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 35 HIS : no HD1:sc= -0.649 K(o=-0.65,f=-2.7!) USER MOD Single : A 37 LYS NZ :NH3+ 170:sc=-0.00109 (180deg=-0.0869) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 171:sc= -1.29 (180deg=-1.45) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 11.498 -6.268 -5.738 1.00 0.00 N ATOM 547 CA ASP A 34 11.257 -4.832 -5.517 1.00 0.00 C ATOM 548 C ASP A 34 9.916 -4.607 -4.849 1.00 0.00 C ATOM 549 O ASP A 34 9.706 -3.600 -4.168 1.00 0.00 O ATOM 550 CB ASP A 34 11.295 -4.057 -6.837 1.00 0.00 C ATOM 551 CG ASP A 34 12.664 -4.032 -7.466 1.00 0.00 C ATOM 552 OD1 ASP A 34 13.413 -3.066 -7.226 1.00 0.00 O ATOM 553 OD2 ASP A 34 12.997 -4.978 -8.213 1.00 0.00 O ATOM 0 HA ASP A 34 12.051 -4.467 -4.866 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.588 -4.505 -7.536 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.963 -3.034 -6.661 1.00 0.00 H new ATOM 558 N HIS A 35 9.014 -5.554 -5.046 1.00 0.00 N ATOM 559 CA HIS A 35 7.670 -5.486 -4.478 1.00 0.00 C ATOM 560 C HIS A 35 7.714 -5.534 -2.943 1.00 0.00 C ATOM 561 O HIS A 35 6.799 -5.054 -2.272 1.00 0.00 O ATOM 562 CB HIS A 35 6.793 -6.623 -5.049 1.00 0.00 C ATOM 563 CG HIS A 35 5.394 -6.644 -4.533 1.00 0.00 C ATOM 564 ND1 HIS A 35 4.812 -7.767 -4.007 1.00 0.00 N ATOM 565 CD2 HIS A 35 4.461 -5.672 -4.468 1.00 0.00 C ATOM 566 CE1 HIS A 35 3.584 -7.491 -3.637 1.00 0.00 C ATOM 567 NE2 HIS A 35 3.342 -6.220 -3.902 1.00 0.00 N ATOM 0 H HIS A 35 9.188 -6.391 -5.602 1.00 0.00 H new ATOM 0 HA HIS A 35 7.223 -4.533 -4.760 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.765 -6.533 -6.135 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.265 -7.578 -4.821 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.576 -4.651 -4.801 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.888 -8.186 -3.191 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.468 -5.729 -3.716 1.00 0.00 H new ATOM 575 N ASP A 36 8.794 -6.093 -2.400 1.00 0.00 N ATOM 576 CA ASP A 36 8.968 -6.182 -0.934 1.00 0.00 C ATOM 577 C ASP A 36 8.975 -4.793 -0.311 1.00 0.00 C ATOM 578 O ASP A 36 8.388 -4.568 0.755 1.00 0.00 O ATOM 579 CB ASP A 36 10.269 -6.927 -0.576 1.00 0.00 C ATOM 580 CG ASP A 36 10.534 -6.961 0.921 1.00 0.00 C ATOM 581 OD1 ASP A 36 11.397 -6.213 1.384 1.00 0.00 O ATOM 582 OD2 ASP A 36 9.872 -7.755 1.629 1.00 0.00 O ATOM 0 H ASP A 36 9.562 -6.491 -2.940 1.00 0.00 H new ATOM 0 HA ASP A 36 8.126 -6.745 -0.531 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.214 -7.948 -0.954 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.108 -6.446 -1.078 1.00 0.00 H new ATOM 587 N LYS A 37 9.610 -3.858 -1.005 1.00 0.00 N ATOM 588 CA LYS A 37 9.711 -2.478 -0.552 1.00 0.00 C ATOM 589 C LYS A 37 8.327 -1.824 -0.503 1.00 0.00 C ATOM 590 O LYS A 37 8.023 -1.044 0.407 1.00 0.00 O ATOM 591 CB LYS A 37 10.625 -1.685 -1.494 1.00 0.00 C ATOM 592 CG LYS A 37 12.022 -2.280 -1.653 1.00 0.00 C ATOM 593 CD LYS A 37 12.801 -1.595 -2.774 1.00 0.00 C ATOM 594 CE LYS A 37 13.095 -0.132 -2.459 1.00 0.00 C ATOM 595 NZ LYS A 37 14.031 0.017 -1.316 1.00 0.00 N ATOM 0 H LYS A 37 10.070 -4.035 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 37 10.135 -2.474 0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.154 -1.625 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.716 -0.665 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.569 -2.181 -0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.942 -3.346 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.739 -2.125 -2.939 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.232 -1.658 -3.701 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.520 0.350 -3.340 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.162 0.384 -2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.335 1.009 -1.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.552 -0.264 -0.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.862 -0.590 -1.467 1.00 0.00 H new ATOM 609 N LYS A 38 7.489 -2.151 -1.475 1.00 0.00 N ATOM 610 CA LYS A 38 6.154 -1.565 -1.543 1.00 0.00 C ATOM 611 C LYS A 38 5.268 -2.130 -0.448 1.00 0.00 C ATOM 612 O LYS A 38 4.528 -1.397 0.203 1.00 0.00 O ATOM 613 CB LYS A 38 5.501 -1.773 -2.917 1.00 0.00 C ATOM 614 CG LYS A 38 4.182 -1.027 -3.072 1.00 0.00 C ATOM 615 CD LYS A 38 3.603 -1.189 -4.464 1.00 0.00 C ATOM 616 CE LYS A 38 2.351 -0.339 -4.637 1.00 0.00 C ATOM 617 NZ LYS A 38 1.795 -0.441 -6.007 1.00 0.00 N ATOM 0 H LYS A 38 7.704 -2.812 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 38 6.266 -0.491 -1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.191 -1.444 -3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.330 -2.838 -3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.467 -1.396 -2.336 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.337 0.032 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.347 -0.902 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.363 -2.237 -4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.597 -0.653 -3.915 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.587 0.702 -4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.944 0.153 -6.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.505 -0.117 -6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.545 -1.430 -6.208 1.00 0.00 H new ATOM 631 N GLU A 39 5.366 -3.433 -0.226 1.00 0.00 N ATOM 632 CA GLU A 39 4.575 -4.081 0.815 1.00 0.00 C ATOM 633 C GLU A 39 4.993 -3.600 2.195 1.00 0.00 C ATOM 634 O GLU A 39 4.239 -3.714 3.164 1.00 0.00 O ATOM 635 CB GLU A 39 4.662 -5.602 0.727 1.00 0.00 C ATOM 636 CG GLU A 39 4.034 -6.175 -0.529 1.00 0.00 C ATOM 637 CD GLU A 39 2.655 -5.610 -0.800 1.00 0.00 C ATOM 638 OE1 GLU A 39 1.734 -5.896 -0.027 1.00 0.00 O ATOM 639 OE2 GLU A 39 2.492 -4.884 -1.805 1.00 0.00 O ATOM 0 H GLU A 39 5.980 -4.060 -0.747 1.00 0.00 H new ATOM 0 HA GLU A 39 3.535 -3.800 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.710 -5.901 0.768 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.172 -6.037 1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.681 -5.968 -1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.967 -7.259 -0.435 1.00 0.00 H new ATOM 646 N ALA A 40 6.202 -3.071 2.289 1.00 0.00 N ATOM 647 CA ALA A 40 6.673 -2.491 3.538 1.00 0.00 C ATOM 648 C ALA A 40 5.834 -1.269 3.868 1.00 0.00 C ATOM 649 O ALA A 40 5.408 -1.081 5.006 1.00 0.00 O ATOM 650 CB ALA A 40 8.157 -2.127 3.467 1.00 0.00 C ATOM 0 H ALA A 40 6.872 -3.031 1.521 1.00 0.00 H new ATOM 0 HA ALA A 40 6.565 -3.233 4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.472 -1.697 4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.742 -3.024 3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.316 -1.401 2.670 1.00 0.00 H new ATOM 656 N GLU A 41 5.571 -0.458 2.851 1.00 0.00 N ATOM 657 CA GLU A 41 4.747 0.729 3.020 1.00 0.00 C ATOM 658 C GLU A 41 3.260 0.369 3.068 1.00 0.00 C ATOM 659 O GLU A 41 2.486 1.012 3.776 1.00 0.00 O ATOM 660 CB GLU A 41 5.003 1.741 1.901 1.00 0.00 C ATOM 661 CG GLU A 41 6.431 2.251 1.844 1.00 0.00 C ATOM 662 CD GLU A 41 6.600 3.367 0.840 1.00 0.00 C ATOM 663 OE1 GLU A 41 6.951 3.085 -0.324 1.00 0.00 O ATOM 664 OE2 GLU A 41 6.375 4.540 1.207 1.00 0.00 O ATOM 0 H GLU A 41 5.917 -0.601 1.902 1.00 0.00 H new ATOM 0 HA GLU A 41 5.024 1.183 3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.754 1.280 0.945 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.330 2.589 2.031 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.728 2.605 2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.098 1.429 1.586 1.00 0.00 H new ATOM 671 N ARG A 42 2.865 -0.664 2.315 1.00 0.00 N ATOM 672 CA ARG A 42 1.452 -1.092 2.276 1.00 0.00 C ATOM 673 C ARG A 42 0.940 -1.411 3.676 1.00 0.00 C ATOM 674 O ARG A 42 -0.104 -0.914 4.085 1.00 0.00 O ATOM 675 CB ARG A 42 1.230 -2.313 1.362 1.00 0.00 C ATOM 676 CG ARG A 42 -0.248 -2.568 1.048 1.00 0.00 C ATOM 677 CD ARG A 42 -0.605 -4.050 1.137 1.00 0.00 C ATOM 678 NE ARG A 42 -0.750 -4.505 2.532 1.00 0.00 N ATOM 679 CZ ARG A 42 0.098 -5.332 3.148 1.00 0.00 C ATOM 680 NH1 ARG A 42 1.124 -5.839 2.498 1.00 0.00 N ATOM 681 NH2 ARG A 42 -0.103 -5.681 4.413 1.00 0.00 N ATOM 0 H ARG A 42 3.491 -1.217 1.729 1.00 0.00 H new ATOM 0 HA ARG A 42 0.891 -0.254 1.862 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.773 -2.164 0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.652 -3.198 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.869 -2.003 1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.475 -2.200 0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.536 -4.231 0.599 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.168 -4.639 0.643 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.552 -4.165 3.062 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.275 -5.601 1.518 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.768 -6.470 2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.909 -5.317 4.921 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.549 -6.313 4.877 1.00 0.00 H new ATOM 695 N LYS A 43 1.692 -2.221 4.422 1.00 0.00 N ATOM 696 CA LYS A 43 1.272 -2.589 5.766 1.00 0.00 C ATOM 697 C LYS A 43 1.453 -1.431 6.731 1.00 0.00 C ATOM 698 O LYS A 43 0.831 -1.393 7.781 1.00 0.00 O ATOM 699 CB LYS A 43 1.992 -3.839 6.275 1.00 0.00 C ATOM 700 CG LYS A 43 3.499 -3.765 6.216 1.00 0.00 C ATOM 701 CD LYS A 43 4.122 -4.985 6.862 1.00 0.00 C ATOM 702 CE LYS A 43 5.579 -5.116 6.492 1.00 0.00 C ATOM 703 NZ LYS A 43 5.747 -5.349 5.037 1.00 0.00 N ATOM 0 H LYS A 43 2.579 -2.626 4.122 1.00 0.00 H new ATOM 0 HA LYS A 43 0.210 -2.829 5.712 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.691 -4.021 7.307 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.660 -4.697 5.690 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.824 -3.691 5.178 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.844 -2.863 6.723 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.024 -4.916 7.945 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.583 -5.880 6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.113 -4.211 6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.025 -5.940 7.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.755 -5.283 4.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.392 -6.296 4.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.212 -4.632 4.507 1.00 0.00 H new ATOM 717 N ALA A 44 2.291 -0.478 6.358 1.00 0.00 N ATOM 718 CA ALA A 44 2.516 0.701 7.190 1.00 0.00 C ATOM 719 C ALA A 44 1.257 1.548 7.248 1.00 0.00 C ATOM 720 O ALA A 44 0.895 2.063 8.299 1.00 0.00 O ATOM 721 CB ALA A 44 3.683 1.529 6.664 1.00 0.00 C ATOM 0 H ALA A 44 2.826 -0.493 5.490 1.00 0.00 H new ATOM 0 HA ALA A 44 2.766 0.364 8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.828 2.400 7.303 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.589 0.923 6.666 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.468 1.856 5.647 1.00 0.00 H new ATOM 727 N LEU A 45 0.594 1.670 6.107 1.00 0.00 N ATOM 728 CA LEU A 45 -0.638 2.447 6.002 1.00 0.00 C ATOM 729 C LEU A 45 -1.840 1.579 6.363 1.00 0.00 C ATOM 730 O LEU A 45 -2.936 2.080 6.627 1.00 0.00 O ATOM 731 CB LEU A 45 -0.803 2.975 4.572 1.00 0.00 C ATOM 732 CG LEU A 45 0.416 3.681 3.967 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.150 4.045 2.518 1.00 0.00 C ATOM 734 CD2 LEU A 45 0.774 4.921 4.766 1.00 0.00 C ATOM 0 H LEU A 45 0.890 1.237 5.232 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.581 3.287 6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.070 2.138 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.643 3.669 4.558 1.00 0.00 H new ATOM 0 HG LEU A 45 1.262 2.994 4.006 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.024 4.546 2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.055 3.139 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.710 4.712 2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.642 5.405 4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.069 5.612 4.762 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.007 4.638 5.793 1.00 0.00 H new ATOM 746 N GLU A 46 -1.620 0.284 6.367 1.00 0.00 N ATOM 747 CA GLU A 46 -2.667 -0.690 6.663 1.00 0.00 C ATOM 748 C GLU A 46 -2.789 -0.895 8.171 1.00 0.00 C ATOM 749 O GLU A 46 -3.852 -0.680 8.760 1.00 0.00 O ATOM 750 CB GLU A 46 -2.336 -2.020 5.976 1.00 0.00 C ATOM 751 CG GLU A 46 -3.413 -3.075 6.058 1.00 0.00 C ATOM 752 CD GLU A 46 -2.962 -4.367 5.416 1.00 0.00 C ATOM 753 OE1 GLU A 46 -3.366 -4.641 4.270 1.00 0.00 O ATOM 754 OE2 GLU A 46 -2.169 -5.098 6.041 1.00 0.00 O ATOM 0 H GLU A 46 -0.711 -0.133 6.166 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.619 -0.316 6.287 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.122 -1.824 4.925 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.424 -2.421 6.418 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.671 -3.255 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.316 -2.716 5.564 1.00 0.00 H new ATOM 761 N ASP A 47 -1.690 -1.301 8.784 1.00 0.00 N ATOM 762 CA ASP A 47 -1.644 -1.549 10.229 1.00 0.00 C ATOM 763 C ASP A 47 -1.827 -0.261 11.024 1.00 0.00 C ATOM 764 O ASP A 47 -2.617 -0.206 11.966 1.00 0.00 O ATOM 765 CB ASP A 47 -0.319 -2.245 10.624 1.00 0.00 C ATOM 766 CG ASP A 47 -0.088 -2.298 12.125 1.00 0.00 C ATOM 767 OD1 ASP A 47 -0.880 -2.960 12.841 1.00 0.00 O ATOM 768 OD2 ASP A 47 0.899 -1.695 12.588 1.00 0.00 O ATOM 0 H ASP A 47 -0.806 -1.469 8.304 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.473 -2.213 10.474 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.319 -3.261 10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.513 -1.720 10.154 1.00 0.00 H new