USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.671 1.419 -29.529 1.00 0.00 N ATOM 571 CA ALA A 35 -13.566 2.508 -28.562 1.00 0.00 C ATOM 572 C ALA A 35 -14.941 3.094 -28.258 1.00 0.00 C ATOM 573 O ALA A 35 -15.249 3.412 -27.110 1.00 0.00 O ATOM 574 CB ALA A 35 -12.652 3.604 -29.110 1.00 0.00 C ATOM 0 HA ALA A 35 -13.144 2.109 -27.639 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.578 4.413 -28.383 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.660 3.192 -29.296 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.065 3.990 -30.042 1.00 0.00 H new ATOM 580 N GLU A 36 -15.765 3.229 -29.291 1.00 0.00 N ATOM 581 CA GLU A 36 -17.109 3.772 -29.113 1.00 0.00 C ATOM 582 C GLU A 36 -17.940 2.855 -28.224 1.00 0.00 C ATOM 583 O GLU A 36 -18.713 3.319 -27.385 1.00 0.00 O ATOM 584 CB GLU A 36 -17.805 3.949 -30.467 1.00 0.00 C ATOM 585 CG GLU A 36 -17.155 5.098 -31.247 1.00 0.00 C ATOM 586 CD GLU A 36 -17.475 6.430 -30.575 1.00 0.00 C ATOM 587 OE1 GLU A 36 -18.394 6.461 -29.773 1.00 0.00 O ATOM 588 OE2 GLU A 36 -16.795 7.399 -30.872 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.531 2.974 -30.250 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.019 4.747 -28.634 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.739 3.025 -31.042 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.865 4.155 -30.316 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.076 4.954 -31.292 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -17.519 5.103 -32.275 1.00 0.00 H new ATOM 595 N ARG A 37 -17.776 1.549 -28.413 1.00 0.00 N ATOM 596 CA ARG A 37 -18.515 0.573 -27.623 1.00 0.00 C ATOM 597 C ARG A 37 -18.187 0.732 -26.142 1.00 0.00 C ATOM 598 O ARG A 37 -19.076 0.700 -25.291 1.00 0.00 O ATOM 599 CB ARG A 37 -18.160 -0.845 -28.083 1.00 0.00 C ATOM 600 CG ARG A 37 -19.018 -1.865 -27.330 1.00 0.00 C ATOM 601 CD ARG A 37 -18.646 -3.278 -27.786 1.00 0.00 C ATOM 602 NE ARG A 37 -18.939 -3.443 -29.206 1.00 0.00 N ATOM 603 CZ ARG A 37 -20.166 -3.743 -29.625 1.00 0.00 C ATOM 604 NH1 ARG A 37 -20.404 -3.885 -30.900 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -21.132 -3.896 -28.760 1.00 0.00 N ATOM 0 H ARG A 37 -17.142 1.145 -29.102 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.582 0.742 -27.767 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.324 -0.940 -29.156 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.103 -1.042 -27.903 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.863 -1.765 -26.256 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -20.075 -1.677 -27.518 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.587 -3.460 -27.602 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -19.202 -4.014 -27.205 1.00 0.00 H new ATOM 0 HE ARG A 37 -18.191 -3.326 -29.889 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -19.649 -3.766 -31.576 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -21.345 -4.115 -31.221 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -20.946 -3.786 -27.763 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -22.072 -4.126 -29.081 1.00 0.00 H new ATOM 619 N LYS A 38 -16.904 0.907 -25.840 1.00 0.00 N ATOM 620 CA LYS A 38 -16.470 1.073 -24.457 1.00 0.00 C ATOM 621 C LYS A 38 -17.119 2.308 -23.841 1.00 0.00 C ATOM 622 O LYS A 38 -17.591 2.272 -22.705 1.00 0.00 O ATOM 623 CB LYS A 38 -14.947 1.209 -24.400 1.00 0.00 C ATOM 624 CG LYS A 38 -14.507 1.366 -22.941 1.00 0.00 C ATOM 625 CD LYS A 38 -12.982 1.232 -22.826 1.00 0.00 C ATOM 626 CE LYS A 38 -12.292 2.459 -23.431 1.00 0.00 C ATOM 627 NZ LYS A 38 -10.830 2.393 -23.146 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.152 0.937 -26.528 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.775 0.194 -23.889 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.475 0.331 -24.842 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.625 2.071 -24.984 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.823 2.338 -22.562 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.993 0.610 -22.324 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.698 1.126 -21.779 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.650 0.330 -23.339 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.463 2.493 -24.507 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.715 3.372 -23.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.359 3.225 -23.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.677 2.380 -22.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.433 1.528 -23.566 1.00 0.00 H new ATOM 641 N ALA A 39 -17.139 3.400 -24.599 1.00 0.00 N ATOM 642 CA ALA A 39 -17.734 4.641 -24.120 1.00 0.00 C ATOM 643 C ALA A 39 -19.217 4.442 -23.821 1.00 0.00 C ATOM 644 O ALA A 39 -19.738 4.965 -22.836 1.00 0.00 O ATOM 645 CB ALA A 39 -17.566 5.742 -25.169 1.00 0.00 C ATOM 0 H ALA A 39 -16.752 3.450 -25.542 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.225 4.935 -23.202 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.014 6.666 -24.802 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.505 5.904 -25.360 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.059 5.442 -26.094 1.00 0.00 H new ATOM 651 N LEU A 40 -19.890 3.683 -24.679 1.00 0.00 N ATOM 652 CA LEU A 40 -21.311 3.420 -24.498 1.00 0.00 C ATOM 653 C LEU A 40 -21.553 2.701 -23.175 1.00 0.00 C ATOM 654 O LEU A 40 -22.470 3.045 -22.429 1.00 0.00 O ATOM 655 CB LEU A 40 -21.832 2.568 -25.664 1.00 0.00 C ATOM 656 CG LEU A 40 -23.329 2.265 -25.490 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.136 3.575 -25.455 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.799 1.404 -26.667 1.00 0.00 C ATOM 0 H LEU A 40 -19.477 3.242 -25.501 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.847 4.369 -24.480 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.669 3.093 -26.605 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.271 1.635 -25.718 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.485 1.733 -24.551 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.195 3.347 -25.331 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.797 4.189 -24.620 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -23.988 4.118 -26.388 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.860 1.182 -26.555 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.638 1.944 -27.600 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.234 0.472 -26.685 1.00 0.00 H new ATOM 670 N GLU A 41 -20.723 1.702 -22.889 1.00 0.00 N ATOM 671 CA GLU A 41 -20.858 0.944 -21.651 1.00 0.00 C ATOM 672 C GLU A 41 -20.664 1.860 -20.446 1.00 0.00 C ATOM 673 O GLU A 41 -21.397 1.771 -19.461 1.00 0.00 O ATOM 674 CB GLU A 41 -19.822 -0.183 -21.616 1.00 0.00 C ATOM 675 CG GLU A 41 -20.004 -1.016 -20.343 1.00 0.00 C ATOM 676 CD GLU A 41 -19.024 -2.183 -20.339 1.00 0.00 C ATOM 677 OE1 GLU A 41 -18.269 -2.300 -21.291 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.042 -2.944 -19.386 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.957 1.401 -23.492 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.859 0.515 -21.610 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -19.932 -0.817 -22.496 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.816 0.235 -21.648 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.843 -0.392 -19.464 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -21.027 -1.389 -20.286 1.00 0.00 H new ATOM 685 N ASP A 42 -19.673 2.741 -20.534 1.00 0.00 N ATOM 686 CA ASP A 42 -19.393 3.672 -19.445 1.00 0.00 C ATOM 687 C ASP A 42 -20.593 4.579 -19.193 1.00 0.00 C ATOM 688 O ASP A 42 -20.962 4.830 -18.047 1.00 0.00 O ATOM 689 CB ASP A 42 -18.169 4.524 -19.788 1.00 0.00 C ATOM 690 CG ASP A 42 -17.824 5.434 -18.617 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.601 5.480 -17.679 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.786 6.074 -18.676 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.055 2.831 -21.340 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.192 3.096 -18.542 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.321 3.880 -20.021 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.369 5.122 -20.677 1.00 0.00 H new ATOM 697 N LYS A 43 -21.197 5.065 -20.271 1.00 0.00 N ATOM 698 CA LYS A 43 -22.355 5.945 -20.156 1.00 0.00 C ATOM 699 C LYS A 43 -23.495 5.223 -19.444 1.00 0.00 C ATOM 700 O LYS A 43 -24.156 5.792 -18.575 1.00 0.00 O ATOM 701 CB LYS A 43 -22.808 6.392 -21.550 1.00 0.00 C ATOM 702 CG LYS A 43 -23.959 7.402 -21.427 1.00 0.00 C ATOM 703 CD LYS A 43 -24.484 7.790 -22.817 1.00 0.00 C ATOM 704 CE LYS A 43 -23.500 8.734 -23.519 1.00 0.00 C ATOM 705 NZ LYS A 43 -24.129 9.264 -24.762 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.907 4.867 -21.229 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.076 6.822 -19.572 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -21.973 6.843 -22.086 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.131 5.528 -22.131 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.766 6.972 -20.834 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -23.615 8.292 -20.900 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -24.630 6.894 -23.420 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.456 8.273 -22.723 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -23.230 9.555 -22.855 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.579 8.204 -23.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.465 9.905 -25.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -24.366 8.474 -25.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -24.996 9.784 -24.518 1.00 0.00 H new ATOM 719 N LEU A 44 -23.716 3.966 -19.812 1.00 0.00 N ATOM 720 CA LEU A 44 -24.777 3.176 -19.193 1.00 0.00 C ATOM 721 C LEU A 44 -24.493 2.983 -17.707 1.00 0.00 C ATOM 722 O LEU A 44 -25.402 3.044 -16.879 1.00 0.00 O ATOM 723 CB LEU A 44 -24.896 1.806 -19.876 1.00 0.00 C ATOM 724 CG LEU A 44 -25.476 1.955 -21.295 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.353 0.613 -22.024 1.00 0.00 C ATOM 726 CD2 LEU A 44 -26.961 2.374 -21.232 1.00 0.00 C ATOM 0 H LEU A 44 -23.181 3.475 -20.528 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.717 3.714 -19.312 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.916 1.332 -19.926 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.536 1.152 -19.283 1.00 0.00 H new ATOM 0 HG LEU A 44 -24.921 2.726 -21.830 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.761 0.707 -23.030 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.303 0.326 -22.083 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -25.907 -0.150 -21.478 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.354 2.474 -22.244 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.531 1.615 -20.695 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -27.048 3.328 -20.713 1.00 0.00 H new ATOM 738 N ALA A 45 -23.228 2.750 -17.377 1.00 0.00 N ATOM 739 CA ALA A 45 -22.834 2.553 -15.986 1.00 0.00 C ATOM 740 C ALA A 45 -23.144 3.799 -15.163 1.00 0.00 C ATOM 741 O ALA A 45 -23.592 3.705 -14.020 1.00 0.00 O ATOM 742 CB ALA A 45 -21.339 2.243 -15.905 1.00 0.00 C ATOM 0 H ALA A 45 -22.462 2.693 -18.048 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.399 1.713 -15.582 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.054 2.097 -14.863 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.124 1.336 -16.470 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.772 3.074 -16.324 1.00 0.00 H new