USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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+ 152:sc= -0.236 (180deg=-0.999) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.0336 (180deg=-0.44) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.641 1.441 -29.423 1.00 0.00 N ATOM 571 CA ALA A 35 -13.586 2.549 -28.478 1.00 0.00 C ATOM 572 C ALA A 35 -14.985 3.105 -28.227 1.00 0.00 C ATOM 573 O ALA A 35 -15.337 3.438 -27.095 1.00 0.00 O ATOM 574 CB ALA A 35 -12.683 3.657 -29.020 1.00 0.00 C ATOM 0 HA ALA A 35 -13.178 2.180 -27.537 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.649 4.480 -28.306 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.677 3.265 -29.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.078 4.017 -29.970 1.00 0.00 H new ATOM 580 N GLU A 36 -15.777 3.198 -29.290 1.00 0.00 N ATOM 581 CA GLU A 36 -17.137 3.712 -29.174 1.00 0.00 C ATOM 582 C GLU A 36 -17.966 2.815 -28.261 1.00 0.00 C ATOM 583 O GLU A 36 -18.734 3.298 -27.428 1.00 0.00 O ATOM 584 CB GLU A 36 -17.786 3.786 -30.559 1.00 0.00 C ATOM 585 CG GLU A 36 -19.191 4.382 -30.444 1.00 0.00 C ATOM 586 CD GLU A 36 -19.813 4.522 -31.829 1.00 0.00 C ATOM 587 OE1 GLU A 36 -19.153 4.163 -32.790 1.00 0.00 O ATOM 588 OE2 GLU A 36 -20.938 4.986 -31.908 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.504 2.927 -30.234 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.098 4.712 -28.742 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.176 4.397 -31.224 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.839 2.790 -30.999 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.816 3.744 -29.819 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -19.143 5.356 -29.958 1.00 0.00 H new ATOM 595 N ARG A 37 -17.804 1.505 -28.424 1.00 0.00 N ATOM 596 CA ARG A 37 -18.542 0.546 -27.610 1.00 0.00 C ATOM 597 C ARG A 37 -18.205 0.728 -26.133 1.00 0.00 C ATOM 598 O ARG A 37 -19.091 0.710 -25.278 1.00 0.00 O ATOM 599 CB ARG A 37 -18.197 -0.880 -28.044 1.00 0.00 C ATOM 600 CG ARG A 37 -19.002 -1.882 -27.211 1.00 0.00 C ATOM 601 CD ARG A 37 -18.771 -3.294 -27.749 1.00 0.00 C ATOM 602 NE ARG A 37 -17.369 -3.669 -27.599 1.00 0.00 N ATOM 603 CZ ARG A 37 -16.894 -4.787 -28.140 1.00 0.00 C ATOM 604 NH1 ARG A 37 -15.636 -5.101 -27.990 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.686 -5.570 -28.821 1.00 0.00 N ATOM 0 H ARG A 37 -17.173 1.086 -29.107 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.609 0.720 -27.751 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.419 -1.012 -29.103 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.130 -1.061 -27.917 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.701 -1.826 -26.165 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -20.063 -1.635 -27.251 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -19.403 -4.002 -27.214 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -19.057 -3.342 -28.800 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.742 -3.063 -27.070 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.018 -4.489 -27.458 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.271 -5.959 -28.405 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.669 -5.324 -28.938 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.322 -6.428 -29.236 1.00 0.00 H new ATOM 619 N LYS A 38 -16.921 0.904 -25.841 1.00 0.00 N ATOM 620 CA LYS A 38 -16.479 1.088 -24.464 1.00 0.00 C ATOM 621 C LYS A 38 -17.120 2.331 -23.857 1.00 0.00 C ATOM 622 O LYS A 38 -17.582 2.308 -22.716 1.00 0.00 O ATOM 623 CB LYS A 38 -14.955 1.221 -24.418 1.00 0.00 C ATOM 624 CG LYS A 38 -14.504 1.397 -22.962 1.00 0.00 C ATOM 625 CD LYS A 38 -12.980 1.240 -22.844 1.00 0.00 C ATOM 626 CE LYS A 38 -12.269 2.484 -23.387 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.686 3.678 -22.599 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.173 0.923 -26.534 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.784 0.217 -23.884 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.488 0.336 -24.851 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.635 2.075 -25.015 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.803 2.381 -22.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.001 0.660 -22.330 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.704 1.082 -21.801 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.655 0.358 -23.396 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.188 2.354 -23.326 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.514 2.626 -24.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.923 4.385 -22.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.545 4.088 -23.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.881 3.395 -21.617 1.00 0.00 H new ATOM 641 N ALA A 39 -17.143 3.415 -24.624 1.00 0.00 N ATOM 642 CA ALA A 39 -17.731 4.663 -24.150 1.00 0.00 C ATOM 643 C ALA A 39 -19.211 4.471 -23.836 1.00 0.00 C ATOM 644 O ALA A 39 -19.719 4.999 -22.846 1.00 0.00 O ATOM 645 CB ALA A 39 -17.569 5.753 -25.210 1.00 0.00 C ATOM 0 H ALA A 39 -16.764 3.456 -25.570 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.214 4.964 -23.239 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.011 6.681 -24.848 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.509 5.910 -25.412 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.071 5.446 -26.127 1.00 0.00 H new ATOM 651 N LEU A 40 -19.897 3.713 -24.685 1.00 0.00 N ATOM 652 CA LEU A 40 -21.320 3.458 -24.487 1.00 0.00 C ATOM 653 C LEU A 40 -21.549 2.732 -23.165 1.00 0.00 C ATOM 654 O LEU A 40 -22.456 3.075 -22.406 1.00 0.00 O ATOM 655 CB LEU A 40 -21.861 2.617 -25.651 1.00 0.00 C ATOM 656 CG LEU A 40 -23.357 2.321 -25.458 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.156 3.633 -25.399 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.849 1.473 -26.637 1.00 0.00 C ATOM 0 H LEU A 40 -19.495 3.268 -25.510 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.850 4.410 -24.456 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.708 3.147 -26.591 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.306 1.681 -25.719 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.502 1.782 -24.522 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.214 3.409 -25.262 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.802 4.237 -24.564 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.019 4.184 -26.329 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.910 1.256 -26.512 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.698 2.021 -27.567 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.289 0.538 -26.672 1.00 0.00 H new ATOM 670 N GLU A 41 -20.722 1.728 -22.895 1.00 0.00 N ATOM 671 CA GLU A 41 -20.844 0.960 -21.662 1.00 0.00 C ATOM 672 C GLU A 41 -20.633 1.869 -20.454 1.00 0.00 C ATOM 673 O GLU A 41 -21.356 1.776 -19.462 1.00 0.00 O ATOM 674 CB GLU A 41 -19.810 -0.174 -21.654 1.00 0.00 C ATOM 675 CG GLU A 41 -19.947 -1.014 -20.376 1.00 0.00 C ATOM 676 CD GLU A 41 -21.320 -1.676 -20.326 1.00 0.00 C ATOM 677 OE1 GLU A 41 -21.933 -1.804 -21.373 1.00 0.00 O ATOM 678 OE2 GLU A 41 -21.738 -2.046 -19.242 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.965 1.428 -23.509 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.845 0.532 -21.607 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -19.949 -0.808 -22.530 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.804 0.242 -21.718 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.167 -1.775 -20.347 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -19.808 -0.381 -19.499 1.00 0.00 H new ATOM 685 N ASP A 42 -19.639 2.746 -20.547 1.00 0.00 N ATOM 686 CA ASP A 42 -19.343 3.667 -19.456 1.00 0.00 C ATOM 687 C ASP A 42 -20.538 4.575 -19.181 1.00 0.00 C ATOM 688 O ASP A 42 -20.899 4.810 -18.028 1.00 0.00 O ATOM 689 CB ASP A 42 -18.123 4.520 -19.808 1.00 0.00 C ATOM 690 CG ASP A 42 -17.760 5.423 -18.634 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.526 5.464 -17.685 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.722 6.060 -18.700 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.029 2.838 -21.359 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.131 3.082 -18.561 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.279 3.877 -20.057 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.334 5.124 -20.690 1.00 0.00 H new ATOM 697 N LYS A 43 -21.150 5.078 -20.249 1.00 0.00 N ATOM 698 CA LYS A 43 -22.309 5.954 -20.108 1.00 0.00 C ATOM 699 C LYS A 43 -23.466 5.211 -19.449 1.00 0.00 C ATOM 700 O LYS A 43 -24.179 5.768 -18.614 1.00 0.00 O ATOM 701 CB LYS A 43 -22.751 6.487 -21.476 1.00 0.00 C ATOM 702 CG LYS A 43 -21.729 7.503 -21.999 1.00 0.00 C ATOM 703 CD LYS A 43 -22.187 8.031 -23.360 1.00 0.00 C ATOM 704 CE LYS A 43 -21.206 9.098 -23.850 1.00 0.00 C ATOM 705 NZ LYS A 43 -19.861 8.486 -24.043 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.867 4.897 -21.212 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.022 6.794 -19.476 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.850 5.662 -22.182 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.732 6.955 -21.393 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.625 8.327 -21.293 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.749 7.035 -22.089 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.241 7.214 -24.079 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.189 8.452 -23.280 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.559 9.529 -24.787 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.147 9.912 -23.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -19.289 9.094 -24.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -19.389 8.388 -23.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -19.966 7.548 -24.480 1.00 0.00 H new ATOM 719 N LEU A 44 -23.643 3.949 -19.825 1.00 0.00 N ATOM 720 CA LEU A 44 -24.715 3.137 -19.256 1.00 0.00 C ATOM 721 C LEU A 44 -24.499 2.944 -17.759 1.00 0.00 C ATOM 722 O LEU A 44 -25.449 2.977 -16.976 1.00 0.00 O ATOM 723 CB LEU A 44 -24.777 1.768 -19.947 1.00 0.00 C ATOM 724 CG LEU A 44 -25.295 1.910 -21.390 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.114 0.572 -22.116 1.00 0.00 C ATOM 726 CD2 LEU A 44 -26.788 2.302 -21.395 1.00 0.00 C ATOM 0 H LEU A 44 -23.065 3.469 -20.515 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.658 3.659 -19.416 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.786 1.313 -19.954 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.430 1.101 -19.385 1.00 0.00 H new ATOM 0 HG LEU A 44 -24.731 2.693 -21.897 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.478 0.661 -23.140 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.057 0.305 -22.129 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -25.678 -0.203 -21.597 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.136 2.398 -22.424 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.368 1.532 -20.886 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -26.916 3.253 -20.879 1.00 0.00 H new ATOM 738 N ALA A 45 -23.246 2.740 -17.368 1.00 0.00 N ATOM 739 CA ALA A 45 -22.917 2.543 -15.962 1.00 0.00 C ATOM 740 C ALA A 45 -23.300 3.772 -15.144 1.00 0.00 C ATOM 741 O ALA A 45 -23.805 3.654 -14.028 1.00 0.00 O ATOM 742 CB ALA A 45 -21.420 2.271 -15.808 1.00 0.00 C ATOM 0 H ALA A 45 -22.446 2.707 -18.000 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.481 1.686 -15.594 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.183 2.125 -14.754 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.154 1.374 -16.367 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.855 3.120 -16.193 1.00 0.00 H new