USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 38 LYS NZ :NH3+ -161:sc= -0.0567 (180deg=-0.532) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.486 1.226 -29.261 1.00 0.00 N ATOM 571 CA ALA A 35 -13.441 2.338 -28.317 1.00 0.00 C ATOM 572 C ALA A 35 -14.823 2.968 -28.174 1.00 0.00 C ATOM 573 O ALA A 35 -15.237 3.337 -27.076 1.00 0.00 O ATOM 574 CB ALA A 35 -12.442 3.393 -28.799 1.00 0.00 C ATOM 0 HA ALA A 35 -13.123 1.958 -27.346 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.415 4.219 -28.089 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.450 2.947 -28.875 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.749 3.765 -29.777 1.00 0.00 H new ATOM 580 N GLU A 36 -15.532 3.088 -29.292 1.00 0.00 N ATOM 581 CA GLU A 36 -16.866 3.676 -29.282 1.00 0.00 C ATOM 582 C GLU A 36 -17.807 2.844 -28.416 1.00 0.00 C ATOM 583 O GLU A 36 -18.603 3.387 -27.649 1.00 0.00 O ATOM 584 CB GLU A 36 -17.411 3.755 -30.711 1.00 0.00 C ATOM 585 CG GLU A 36 -18.787 4.430 -30.705 1.00 0.00 C ATOM 586 CD GLU A 36 -19.300 4.576 -32.134 1.00 0.00 C ATOM 587 OE1 GLU A 36 -18.596 4.163 -33.039 1.00 0.00 O ATOM 588 OE2 GLU A 36 -20.389 5.099 -32.300 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.207 2.788 -30.211 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.801 4.681 -28.865 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -16.723 4.317 -31.342 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.488 2.754 -31.136 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.489 3.840 -30.116 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.719 5.410 -30.232 1.00 0.00 H new ATOM 595 N ARG A 37 -17.706 1.524 -28.539 1.00 0.00 N ATOM 596 CA ARG A 37 -18.553 0.628 -27.755 1.00 0.00 C ATOM 597 C ARG A 37 -18.265 0.786 -26.266 1.00 0.00 C ATOM 598 O ARG A 37 -19.180 0.766 -25.443 1.00 0.00 O ATOM 599 CB ARG A 37 -18.324 -0.829 -28.173 1.00 0.00 C ATOM 600 CG ARG A 37 -18.921 -1.075 -29.563 1.00 0.00 C ATOM 601 CD ARG A 37 -18.554 -2.485 -30.031 1.00 0.00 C ATOM 602 NE ARG A 37 -19.137 -3.480 -29.139 1.00 0.00 N ATOM 603 CZ ARG A 37 -18.821 -4.767 -29.245 1.00 0.00 C ATOM 604 NH1 ARG A 37 -19.356 -5.639 -28.434 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.975 -5.158 -30.158 1.00 0.00 N ATOM 0 H ARG A 37 -17.054 1.054 -29.167 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.593 0.893 -27.945 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.257 -1.050 -28.182 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.782 -1.501 -27.447 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -20.005 -0.961 -29.531 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -18.543 -0.336 -30.269 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.913 -2.643 -31.048 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.470 -2.598 -30.054 1.00 0.00 H new ATOM 0 HE ARG A 37 -19.799 -3.184 -28.421 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.016 -5.333 -27.719 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.114 -6.627 -28.515 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.556 -4.476 -30.790 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.733 -6.145 -30.239 1.00 0.00 H new ATOM 619 N LYS A 38 -16.991 0.942 -25.926 1.00 0.00 N ATOM 620 CA LYS A 38 -16.597 1.104 -24.532 1.00 0.00 C ATOM 621 C LYS A 38 -17.213 2.370 -23.945 1.00 0.00 C ATOM 622 O LYS A 38 -17.652 2.382 -22.794 1.00 0.00 O ATOM 623 CB LYS A 38 -15.072 1.179 -24.423 1.00 0.00 C ATOM 624 CG LYS A 38 -14.469 -0.191 -24.744 1.00 0.00 C ATOM 625 CD LYS A 38 -12.945 -0.115 -24.640 1.00 0.00 C ATOM 626 CE LYS A 38 -12.341 -1.478 -24.984 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.798 -2.489 -23.991 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.218 0.960 -26.591 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.958 0.242 -23.971 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.684 1.929 -25.112 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.783 1.489 -23.419 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.854 -0.941 -24.053 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.761 -0.502 -25.747 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.561 0.646 -25.319 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.653 0.180 -23.632 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.641 -1.778 -25.988 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.253 -1.416 -24.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.163 -3.312 -24.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.785 -2.071 -23.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.766 -2.791 -24.224 1.00 0.00 H new ATOM 641 N ALA A 39 -17.241 3.432 -24.744 1.00 0.00 N ATOM 642 CA ALA A 39 -17.808 4.698 -24.292 1.00 0.00 C ATOM 643 C ALA A 39 -19.284 4.531 -23.945 1.00 0.00 C ATOM 644 O ALA A 39 -19.766 5.089 -22.959 1.00 0.00 O ATOM 645 CB ALA A 39 -17.655 5.756 -25.386 1.00 0.00 C ATOM 0 H ALA A 39 -16.882 3.442 -25.699 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.272 5.018 -23.399 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.080 6.699 -25.042 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.598 5.896 -25.612 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.178 5.428 -26.285 1.00 0.00 H new ATOM 651 N LEU A 40 -19.994 3.756 -24.759 1.00 0.00 N ATOM 652 CA LEU A 40 -21.415 3.519 -24.521 1.00 0.00 C ATOM 653 C LEU A 40 -21.617 2.782 -23.201 1.00 0.00 C ATOM 654 O LEU A 40 -22.547 3.077 -22.449 1.00 0.00 O ATOM 655 CB LEU A 40 -22.021 2.697 -25.666 1.00 0.00 C ATOM 656 CG LEU A 40 -22.109 3.537 -26.952 1.00 0.00 C ATOM 657 CD1 LEU A 40 -22.488 2.619 -28.119 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.172 4.648 -26.803 1.00 0.00 C ATOM 0 H LEU A 40 -19.615 3.286 -25.581 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.918 4.485 -24.472 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.412 1.811 -25.846 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -23.015 2.349 -25.384 1.00 0.00 H new ATOM 0 HG LEU A 40 -21.143 4.005 -27.140 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -22.553 3.204 -29.036 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -21.728 1.846 -28.235 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -23.452 2.153 -27.917 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -23.220 5.232 -27.722 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -24.145 4.197 -26.609 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -22.902 5.301 -25.973 1.00 0.00 H new ATOM 670 N GLU A 41 -20.737 1.826 -22.923 1.00 0.00 N ATOM 671 CA GLU A 41 -20.827 1.059 -21.684 1.00 0.00 C ATOM 672 C GLU A 41 -20.624 1.967 -20.476 1.00 0.00 C ATOM 673 O GLU A 41 -21.298 1.820 -19.456 1.00 0.00 O ATOM 674 CB GLU A 41 -19.781 -0.061 -21.669 1.00 0.00 C ATOM 675 CG GLU A 41 -20.175 -1.159 -22.664 1.00 0.00 C ATOM 676 CD GLU A 41 -19.042 -2.170 -22.798 1.00 0.00 C ATOM 677 OE1 GLU A 41 -17.949 -1.868 -22.351 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.284 -3.232 -23.347 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.961 1.565 -23.531 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.822 0.617 -21.631 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.802 0.341 -21.928 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -19.699 -0.480 -20.666 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -21.082 -1.660 -22.326 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.397 -0.718 -23.636 1.00 0.00 H new ATOM 685 N ASP A 42 -19.690 2.905 -20.598 1.00 0.00 N ATOM 686 CA ASP A 42 -19.407 3.833 -19.511 1.00 0.00 C ATOM 687 C ASP A 42 -20.642 4.665 -19.178 1.00 0.00 C ATOM 688 O ASP A 42 -20.965 4.874 -18.010 1.00 0.00 O ATOM 689 CB ASP A 42 -18.255 4.760 -19.903 1.00 0.00 C ATOM 690 CG ASP A 42 -17.899 5.673 -18.735 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.627 5.661 -17.755 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.904 6.373 -18.836 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.120 3.042 -21.433 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.126 3.255 -18.630 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.385 4.170 -20.192 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.537 5.358 -20.770 1.00 0.00 H new ATOM 697 N LYS A 43 -21.326 5.138 -20.215 1.00 0.00 N ATOM 698 CA LYS A 43 -22.524 5.947 -20.021 1.00 0.00 C ATOM 699 C LYS A 43 -23.589 5.157 -19.269 1.00 0.00 C ATOM 700 O LYS A 43 -24.227 5.675 -18.351 1.00 0.00 O ATOM 701 CB LYS A 43 -23.078 6.393 -21.377 1.00 0.00 C ATOM 702 CG LYS A 43 -24.328 7.252 -21.157 1.00 0.00 C ATOM 703 CD LYS A 43 -24.744 7.934 -22.467 1.00 0.00 C ATOM 704 CE LYS A 43 -25.316 6.903 -23.446 1.00 0.00 C ATOM 705 NZ LYS A 43 -25.880 7.607 -24.632 1.00 0.00 N1+ ATOM 0 H LYS A 43 -21.074 4.977 -21.190 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.256 6.824 -19.432 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.324 6.961 -21.922 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.323 5.523 -21.986 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -25.144 6.631 -20.788 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.130 8.005 -20.394 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.488 8.704 -22.264 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.884 8.432 -22.914 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -24.535 6.209 -23.758 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.091 6.312 -22.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -26.269 6.909 -25.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.636 8.252 -24.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -25.129 8.152 -25.102 1.00 0.00 H new ATOM 719 N LEU A 44 -23.779 3.901 -19.660 1.00 0.00 N ATOM 720 CA LEU A 44 -24.770 3.051 -19.013 1.00 0.00 C ATOM 721 C LEU A 44 -24.431 2.872 -17.536 1.00 0.00 C ATOM 722 O LEU A 44 -25.304 2.966 -16.672 1.00 0.00 O ATOM 723 CB LEU A 44 -24.818 1.686 -19.712 1.00 0.00 C ATOM 724 CG LEU A 44 -25.846 0.765 -19.037 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.250 1.391 -19.108 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.849 -0.587 -19.761 1.00 0.00 C ATOM 0 H LEU A 44 -23.263 3.452 -20.417 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.748 3.527 -19.090 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -25.076 1.819 -20.763 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.832 1.222 -19.682 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.578 0.629 -17.989 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -27.969 0.728 -18.626 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.245 2.354 -18.597 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.532 1.535 -20.151 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.575 -1.250 -19.291 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -26.117 -0.439 -20.807 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.857 -1.034 -19.700 1.00 0.00 H new ATOM 738 N ALA A 45 -23.158 2.615 -17.254 1.00 0.00 N ATOM 739 CA ALA A 45 -22.715 2.425 -15.877 1.00 0.00 C ATOM 740 C ALA A 45 -22.961 3.688 -15.056 1.00 0.00 C ATOM 741 O ALA A 45 -23.371 3.617 -13.897 1.00 0.00 O ATOM 742 CB ALA A 45 -21.223 2.075 -15.855 1.00 0.00 C ATOM 0 H ALA A 45 -22.420 2.534 -17.954 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.286 1.607 -15.438 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -20.897 1.934 -14.824 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.057 1.156 -16.417 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.652 2.886 -16.308 1.00 0.00 H new