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 -13.442 1.440 -29.430 1.00 0.00 N ATOM 571 CA ALA A 35 -13.416 2.472 -28.399 1.00 0.00 C ATOM 572 C ALA A 35 -14.811 3.052 -28.179 1.00 0.00 C ATOM 573 O ALA A 35 -15.202 3.341 -27.048 1.00 0.00 O ATOM 574 CB ALA A 35 -12.454 3.590 -28.803 1.00 0.00 C ATOM 0 HA ALA A 35 -13.076 2.018 -27.469 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.441 4.356 -28.028 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.451 3.181 -28.926 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.783 4.031 -29.744 1.00 0.00 H new ATOM 580 N GLU A 36 -15.553 3.225 -29.267 1.00 0.00 N ATOM 581 CA GLU A 36 -16.902 3.779 -29.180 1.00 0.00 C ATOM 582 C GLU A 36 -17.813 2.876 -28.352 1.00 0.00 C ATOM 583 O GLU A 36 -18.631 3.361 -27.571 1.00 0.00 O ATOM 584 CB GLU A 36 -17.497 3.964 -30.581 1.00 0.00 C ATOM 585 CG GLU A 36 -16.806 5.132 -31.294 1.00 0.00 C ATOM 586 CD GLU A 36 -17.251 5.188 -32.751 1.00 0.00 C ATOM 587 OE1 GLU A 36 -17.836 4.220 -33.208 1.00 0.00 O ATOM 588 OE2 GLU A 36 -17.000 6.198 -33.388 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.248 2.993 -30.212 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.832 4.749 -28.688 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.374 3.049 -31.161 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.568 4.154 -30.508 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -17.049 6.070 -30.794 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.724 5.013 -31.240 1.00 0.00 H new ATOM 595 N ARG A 37 -17.668 1.566 -28.522 1.00 0.00 N ATOM 596 CA ARG A 37 -18.492 0.622 -27.771 1.00 0.00 C ATOM 597 C ARG A 37 -18.224 0.749 -26.274 1.00 0.00 C ATOM 598 O ARG A 37 -19.147 0.687 -25.463 1.00 0.00 O ATOM 599 CB ARG A 37 -18.223 -0.816 -28.225 1.00 0.00 C ATOM 600 CG ARG A 37 -18.827 -1.044 -29.615 1.00 0.00 C ATOM 601 CD ARG A 37 -18.645 -2.509 -30.017 1.00 0.00 C ATOM 602 NE ARG A 37 -17.235 -2.800 -30.241 1.00 0.00 N ATOM 603 CZ ARG A 37 -16.818 -4.039 -30.480 1.00 0.00 C ATOM 604 NH1 ARG A 37 -15.550 -4.275 -30.678 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.678 -5.021 -30.517 1.00 0.00 N ATOM 0 H ARG A 37 -16.999 1.137 -29.162 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.537 0.861 -27.966 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.150 -1.004 -28.250 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.654 -1.519 -27.512 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -19.886 -0.786 -29.610 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -18.344 -0.393 -30.344 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -19.038 -3.159 -29.235 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -19.215 -2.718 -30.922 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.556 -2.039 -30.214 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.878 -3.508 -30.649 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.231 -5.226 -30.861 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.669 -4.837 -30.363 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.358 -5.972 -30.700 1.00 0.00 H new ATOM 619 N LYS A 38 -16.957 0.934 -25.915 1.00 0.00 N ATOM 620 CA LYS A 38 -16.588 1.074 -24.511 1.00 0.00 C ATOM 621 C LYS A 38 -17.243 2.312 -23.907 1.00 0.00 C ATOM 622 O LYS A 38 -17.694 2.293 -22.762 1.00 0.00 O ATOM 623 CB LYS A 38 -15.068 1.180 -24.371 1.00 0.00 C ATOM 624 CG LYS A 38 -14.427 -0.170 -24.698 1.00 0.00 C ATOM 625 CD LYS A 38 -12.908 -0.061 -24.553 1.00 0.00 C ATOM 626 CE LYS A 38 -12.266 -1.415 -24.864 1.00 0.00 C ATOM 627 NZ LYS A 38 -10.786 -1.305 -24.731 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.176 0.990 -26.569 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.938 0.191 -23.976 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.684 1.948 -25.042 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.806 1.482 -23.357 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.813 -0.939 -24.029 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.686 -0.471 -25.713 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.521 0.701 -25.230 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.650 0.252 -23.541 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.648 -2.176 -24.183 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.529 -1.731 -25.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.349 -2.225 -24.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.430 -0.591 -25.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.545 -1.022 -23.760 1.00 0.00 H new ATOM 641 N ALA A 39 -17.290 3.389 -24.685 1.00 0.00 N ATOM 642 CA ALA A 39 -17.890 4.633 -24.218 1.00 0.00 C ATOM 643 C ALA A 39 -19.364 4.424 -23.884 1.00 0.00 C ATOM 644 O ALA A 39 -19.868 4.960 -22.897 1.00 0.00 O ATOM 645 CB ALA A 39 -17.756 5.713 -25.292 1.00 0.00 C ATOM 0 H ALA A 39 -16.922 3.425 -25.636 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.366 4.951 -23.317 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.207 6.639 -24.935 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.701 5.883 -25.508 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.264 5.388 -26.200 1.00 0.00 H new ATOM 651 N LEU A 40 -20.050 3.644 -24.713 1.00 0.00 N ATOM 652 CA LEU A 40 -21.466 3.374 -24.494 1.00 0.00 C ATOM 653 C LEU A 40 -21.668 2.672 -23.154 1.00 0.00 C ATOM 654 O LEU A 40 -22.566 3.021 -22.389 1.00 0.00 O ATOM 655 CB LEU A 40 -22.009 2.502 -25.634 1.00 0.00 C ATOM 656 CG LEU A 40 -23.499 2.190 -25.416 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.315 3.493 -25.377 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.993 1.310 -26.570 1.00 0.00 C ATOM 0 H LEU A 40 -19.652 3.191 -25.536 1.00 0.00 H new ATOM 0 HA LEU A 40 -22.009 4.319 -24.477 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.875 3.015 -26.586 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.442 1.573 -25.690 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.626 1.670 -24.467 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.368 3.258 -25.222 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.959 4.121 -24.560 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.197 4.025 -26.321 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -25.049 1.082 -26.427 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.861 1.839 -27.514 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.421 0.383 -26.591 1.00 0.00 H new ATOM 670 N GLU A 41 -20.825 1.681 -22.877 1.00 0.00 N ATOM 671 CA GLU A 41 -20.920 0.939 -21.626 1.00 0.00 C ATOM 672 C GLU A 41 -20.694 1.869 -20.438 1.00 0.00 C ATOM 673 O GLU A 41 -21.395 1.787 -19.430 1.00 0.00 O ATOM 674 CB GLU A 41 -19.881 -0.187 -21.608 1.00 0.00 C ATOM 675 CG GLU A 41 -20.024 -1.005 -20.322 1.00 0.00 C ATOM 676 CD GLU A 41 -19.039 -2.169 -20.334 1.00 0.00 C ATOM 677 OE1 GLU A 41 -18.310 -2.293 -21.304 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.029 -2.920 -19.372 1.00 0.00 O1- ATOM 0 H GLU A 41 -20.075 1.376 -23.497 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.919 0.509 -21.550 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -20.015 -0.832 -22.477 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.877 0.232 -21.674 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.840 -0.371 -19.455 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -21.043 -1.381 -20.231 1.00 0.00 H new ATOM 685 N ASP A 42 -19.710 2.753 -20.566 1.00 0.00 N ATOM 686 CA ASP A 42 -19.398 3.695 -19.497 1.00 0.00 C ATOM 687 C ASP A 42 -20.594 4.599 -19.214 1.00 0.00 C ATOM 688 O ASP A 42 -20.924 4.863 -18.058 1.00 0.00 O ATOM 689 CB ASP A 42 -18.192 4.550 -19.890 1.00 0.00 C ATOM 690 CG ASP A 42 -17.810 5.472 -18.737 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.555 5.522 -17.772 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.777 6.114 -18.835 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.119 2.837 -21.393 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.163 3.128 -18.596 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.349 3.909 -20.148 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.427 5.140 -20.776 1.00 0.00 H new ATOM 697 N LYS A 43 -21.238 5.070 -20.276 1.00 0.00 N ATOM 698 CA LYS A 43 -22.396 5.944 -20.129 1.00 0.00 C ATOM 699 C LYS A 43 -23.504 5.228 -19.362 1.00 0.00 C ATOM 700 O LYS A 43 -24.123 5.802 -18.467 1.00 0.00 O ATOM 701 CB LYS A 43 -22.906 6.368 -21.510 1.00 0.00 C ATOM 702 CG LYS A 43 -24.098 7.319 -21.359 1.00 0.00 C ATOM 703 CD LYS A 43 -24.573 7.764 -22.744 1.00 0.00 C ATOM 704 CE LYS A 43 -25.766 8.709 -22.597 1.00 0.00 C ATOM 705 NZ LYS A 43 -26.220 9.149 -23.946 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.981 4.863 -21.241 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.099 6.831 -19.569 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.107 6.858 -22.067 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.202 5.489 -22.083 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.909 6.822 -20.827 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -23.812 8.187 -20.765 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -23.763 8.264 -23.274 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -24.855 6.896 -23.339 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.579 8.206 -22.074 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -25.486 9.574 -21.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.031 9.792 -23.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -25.443 9.644 -24.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.502 8.319 -24.505 1.00 0.00 H new ATOM 719 N LEU A 44 -23.743 3.969 -19.715 1.00 0.00 N ATOM 720 CA LEU A 44 -24.775 3.183 -19.044 1.00 0.00 C ATOM 721 C LEU A 44 -24.420 2.991 -17.573 1.00 0.00 C ATOM 722 O LEU A 44 -25.288 3.050 -16.702 1.00 0.00 O ATOM 723 CB LEU A 44 -24.930 1.814 -19.718 1.00 0.00 C ATOM 724 CG LEU A 44 -25.576 1.961 -21.109 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.491 0.617 -21.840 1.00 0.00 C ATOM 726 CD2 LEU A 44 -27.055 2.385 -20.977 1.00 0.00 C ATOM 0 H LEU A 44 -23.243 3.474 -20.454 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.719 3.724 -19.118 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.954 1.338 -19.813 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.543 1.163 -19.094 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.045 2.729 -21.671 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.946 0.710 -22.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.446 0.327 -21.948 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -26.021 -0.143 -21.266 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.495 2.484 -21.969 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.601 1.630 -20.412 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -27.114 3.341 -20.457 1.00 0.00 H new ATOM 738 N ALA A 45 -23.139 2.761 -17.305 1.00 0.00 N ATOM 739 CA ALA A 45 -22.679 2.562 -15.936 1.00 0.00 C ATOM 740 C ALA A 45 -22.950 3.805 -15.094 1.00 0.00 C ATOM 741 O ALA A 45 -23.344 3.705 -13.931 1.00 0.00 O ATOM 742 CB ALA A 45 -21.180 2.256 -15.928 1.00 0.00 C ATOM 0 H ALA A 45 -22.406 2.708 -18.012 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.224 1.721 -15.508 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -20.844 2.109 -14.902 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -20.990 1.351 -16.505 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.636 3.090 -16.372 1.00 0.00 H new