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= -0.0579 (180deg=-0.464) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.575 1.403 -29.633 1.00 0.00 N ATOM 571 CA ALA A 35 -13.483 2.418 -28.587 1.00 0.00 C ATOM 572 C ALA A 35 -14.860 2.997 -28.277 1.00 0.00 C ATOM 573 O ALA A 35 -15.186 3.264 -27.122 1.00 0.00 O ATOM 574 CB ALA A 35 -12.545 3.541 -29.033 1.00 0.00 C ATOM 0 HA ALA A 35 -13.088 1.949 -27.686 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.481 4.295 -28.248 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.553 3.132 -29.225 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.932 3.998 -29.944 1.00 0.00 H new ATOM 580 N GLU A 36 -15.660 3.194 -29.320 1.00 0.00 N ATOM 581 CA GLU A 36 -16.998 3.750 -29.155 1.00 0.00 C ATOM 582 C GLU A 36 -17.859 2.833 -28.290 1.00 0.00 C ATOM 583 O GLU A 36 -18.645 3.304 -27.466 1.00 0.00 O ATOM 584 CB GLU A 36 -17.664 3.930 -30.524 1.00 0.00 C ATOM 585 CG GLU A 36 -16.974 5.055 -31.310 1.00 0.00 C ATOM 586 CD GLU A 36 -15.686 4.544 -31.953 1.00 0.00 C ATOM 587 OE1 GLU A 36 -15.418 3.358 -31.845 1.00 0.00 O ATOM 588 OE2 GLU A 36 -14.985 5.347 -32.545 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.407 2.978 -30.284 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.907 4.718 -28.663 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.610 2.998 -31.087 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.721 4.164 -30.394 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -17.646 5.435 -32.080 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -16.750 5.888 -30.644 1.00 0.00 H new ATOM 595 N ARG A 37 -17.713 1.527 -28.481 1.00 0.00 N ATOM 596 CA ARG A 37 -18.492 0.564 -27.711 1.00 0.00 C ATOM 597 C ARG A 37 -18.208 0.723 -26.221 1.00 0.00 C ATOM 598 O ARG A 37 -19.126 0.713 -25.400 1.00 0.00 O ATOM 599 CB ARG A 37 -18.147 -0.862 -28.149 1.00 0.00 C ATOM 600 CG ARG A 37 -19.033 -1.858 -27.395 1.00 0.00 C ATOM 601 CD ARG A 37 -18.742 -3.277 -27.887 1.00 0.00 C ATOM 602 NE ARG A 37 -17.386 -3.669 -27.521 1.00 0.00 N ATOM 603 CZ ARG A 37 -16.868 -4.821 -27.933 1.00 0.00 C ATOM 604 NH1 ARG A 37 -15.654 -5.152 -27.585 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.572 -5.622 -28.684 1.00 0.00 N ATOM 0 H ARG A 37 -17.069 1.113 -29.155 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.550 0.751 -27.893 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.295 -0.969 -29.224 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.096 -1.071 -27.949 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.846 -1.788 -26.323 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -20.084 -1.616 -27.551 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -19.459 -3.974 -27.454 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -18.863 -3.326 -28.969 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.825 -3.048 -26.938 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.104 -4.526 -26.997 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.256 -6.036 -27.901 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.521 -5.364 -28.955 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.174 -6.506 -29.000 1.00 0.00 H new ATOM 619 N LYS A 38 -16.933 0.871 -25.876 1.00 0.00 N ATOM 620 CA LYS A 38 -16.542 1.032 -24.480 1.00 0.00 C ATOM 621 C LYS A 38 -17.152 2.304 -23.898 1.00 0.00 C ATOM 622 O LYS A 38 -17.595 2.322 -22.750 1.00 0.00 O ATOM 623 CB LYS A 38 -15.019 1.097 -24.368 1.00 0.00 C ATOM 624 CG LYS A 38 -14.423 -0.277 -24.682 1.00 0.00 C ATOM 625 CD LYS A 38 -12.900 -0.213 -24.567 1.00 0.00 C ATOM 626 CE LYS A 38 -12.309 -1.600 -24.822 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.631 -2.029 -26.213 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.158 0.883 -26.539 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.910 0.174 -23.917 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.625 1.842 -25.059 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.731 1.409 -23.364 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.819 -1.023 -23.993 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.709 -0.588 -25.687 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.500 0.502 -25.286 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.614 0.139 -23.576 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.229 -1.579 -24.677 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.713 -2.316 -24.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.985 -2.792 -26.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.612 -2.373 -26.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.521 -1.222 -26.859 1.00 0.00 H new ATOM 641 N ALA A 39 -17.170 3.365 -24.698 1.00 0.00 N ATOM 642 CA ALA A 39 -17.726 4.636 -24.251 1.00 0.00 C ATOM 643 C ALA A 39 -19.207 4.487 -23.913 1.00 0.00 C ATOM 644 O ALA A 39 -19.690 5.054 -22.933 1.00 0.00 O ATOM 645 CB ALA A 39 -17.555 5.693 -25.345 1.00 0.00 C ATOM 0 H ALA A 39 -16.809 3.370 -25.652 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.191 4.949 -23.354 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -17.973 6.640 -25.004 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.495 5.822 -25.564 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.075 5.371 -26.247 1.00 0.00 H new ATOM 651 N LEU A 40 -19.920 3.718 -24.728 1.00 0.00 N ATOM 652 CA LEU A 40 -21.347 3.500 -24.502 1.00 0.00 C ATOM 653 C LEU A 40 -21.572 2.771 -23.180 1.00 0.00 C ATOM 654 O LEU A 40 -22.504 3.082 -22.441 1.00 0.00 O ATOM 655 CB LEU A 40 -21.953 2.679 -25.647 1.00 0.00 C ATOM 656 CG LEU A 40 -22.022 3.514 -26.938 1.00 0.00 C ATOM 657 CD1 LEU A 40 -22.400 2.595 -28.104 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.076 4.635 -26.804 1.00 0.00 C ATOM 0 H LEU A 40 -19.540 3.239 -25.544 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.836 4.473 -24.462 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.353 1.785 -25.818 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -22.953 2.344 -25.371 1.00 0.00 H new ATOM 0 HG LEU A 40 -21.050 3.972 -27.119 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -22.452 3.177 -29.024 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -21.647 1.814 -28.211 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -23.371 2.139 -27.908 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -23.110 5.214 -27.727 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -24.055 4.194 -26.616 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -22.808 5.289 -25.974 1.00 0.00 H new ATOM 670 N GLU A 41 -20.706 1.805 -22.887 1.00 0.00 N ATOM 671 CA GLU A 41 -20.821 1.046 -21.645 1.00 0.00 C ATOM 672 C GLU A 41 -20.622 1.957 -20.439 1.00 0.00 C ATOM 673 O GLU A 41 -21.311 1.822 -19.427 1.00 0.00 O ATOM 674 CB GLU A 41 -19.788 -0.087 -21.612 1.00 0.00 C ATOM 675 CG GLU A 41 -20.182 -1.184 -22.606 1.00 0.00 C ATOM 676 CD GLU A 41 -19.059 -2.210 -22.719 1.00 0.00 C ATOM 677 OE1 GLU A 41 -17.970 -1.919 -22.255 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.307 -3.271 -23.268 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.926 1.531 -23.484 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.822 0.617 -21.602 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.801 0.303 -21.860 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -19.723 -0.502 -20.606 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -21.100 -1.671 -22.278 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.385 -0.746 -23.583 1.00 0.00 H new ATOM 685 N ASP A 42 -19.677 2.885 -20.554 1.00 0.00 N ATOM 686 CA ASP A 42 -19.395 3.813 -19.465 1.00 0.00 C ATOM 687 C ASP A 42 -20.622 4.664 -19.149 1.00 0.00 C ATOM 688 O ASP A 42 -20.963 4.870 -17.985 1.00 0.00 O ATOM 689 CB ASP A 42 -18.225 4.723 -19.845 1.00 0.00 C ATOM 690 CG ASP A 42 -17.874 5.635 -18.674 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.616 5.636 -17.706 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.867 6.320 -18.764 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.098 3.014 -21.384 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.134 3.233 -18.580 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.359 4.121 -20.120 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.487 5.322 -20.717 1.00 0.00 H new ATOM 697 N LYS A 43 -21.283 5.154 -20.193 1.00 0.00 N ATOM 698 CA LYS A 43 -22.474 5.978 -20.009 1.00 0.00 C ATOM 699 C LYS A 43 -23.580 5.179 -19.328 1.00 0.00 C ATOM 700 O LYS A 43 -24.294 5.695 -18.469 1.00 0.00 O ATOM 701 CB LYS A 43 -22.974 6.504 -21.360 1.00 0.00 C ATOM 702 CG LYS A 43 -22.023 7.591 -21.878 1.00 0.00 C ATOM 703 CD LYS A 43 -22.355 7.940 -23.337 1.00 0.00 C ATOM 704 CE LYS A 43 -23.692 8.687 -23.417 1.00 0.00 C ATOM 705 NZ LYS A 43 -23.897 9.183 -24.806 1.00 0.00 N1+ ATOM 0 H LYS A 43 -21.018 4.998 -21.166 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.207 6.823 -19.374 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -23.034 5.687 -22.079 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.980 6.909 -21.253 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -22.106 8.482 -21.256 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.992 7.246 -21.805 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.561 8.556 -23.760 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -22.404 7.029 -23.933 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -24.509 8.025 -23.131 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -23.698 9.522 -22.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -24.803 9.690 -24.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.122 9.828 -25.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.909 8.378 -25.464 1.00 0.00 H new ATOM 719 N LEU A 44 -23.717 3.916 -19.719 1.00 0.00 N ATOM 720 CA LEU A 44 -24.740 3.055 -19.140 1.00 0.00 C ATOM 721 C LEU A 44 -24.507 2.888 -17.640 1.00 0.00 C ATOM 722 O LEU A 44 -25.442 2.968 -16.843 1.00 0.00 O ATOM 723 CB LEU A 44 -24.718 1.685 -19.834 1.00 0.00 C ATOM 724 CG LEU A 44 -25.782 0.754 -19.235 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.184 1.362 -19.417 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.714 -0.600 -19.951 1.00 0.00 C ATOM 0 H LEU A 44 -23.137 3.469 -20.429 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.716 3.516 -19.289 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -24.897 1.810 -20.902 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.732 1.234 -19.727 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.592 0.625 -18.169 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -27.929 0.692 -18.988 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.230 2.327 -18.913 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.387 1.498 -20.479 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.466 -1.270 -19.534 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -25.904 -0.459 -21.015 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.724 -1.035 -19.814 1.00 0.00 H new ATOM 738 N ALA A 45 -23.254 2.659 -17.265 1.00 0.00 N ATOM 739 CA ALA A 45 -22.904 2.484 -15.859 1.00 0.00 C ATOM 740 C ALA A 45 -23.234 3.743 -15.062 1.00 0.00 C ATOM 741 O ALA A 45 -23.713 3.665 -13.930 1.00 0.00 O ATOM 742 CB ALA A 45 -21.412 2.172 -15.725 1.00 0.00 C ATOM 0 H ALA A 45 -22.467 2.590 -17.910 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.486 1.652 -15.462 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.160 2.043 -14.672 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.182 1.255 -16.268 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.830 2.995 -16.139 1.00 0.00 H new