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+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -160:sc= -0.056 (180deg=-0.513) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.437 1.370 -29.236 1.00 0.00 N ATOM 571 CA ALA A 35 -13.441 2.459 -28.266 1.00 0.00 C ATOM 572 C ALA A 35 -14.840 3.053 -28.128 1.00 0.00 C ATOM 573 O ALA A 35 -15.275 3.387 -27.026 1.00 0.00 O ATOM 574 CB ALA A 35 -12.462 3.551 -28.703 1.00 0.00 C ATOM 0 HA ALA A 35 -13.133 2.059 -27.300 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.471 4.361 -27.973 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.457 3.134 -28.770 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.760 3.938 -29.678 1.00 0.00 H new ATOM 580 N GLU A 36 -15.537 3.186 -29.252 1.00 0.00 N ATOM 581 CA GLU A 36 -16.884 3.743 -29.241 1.00 0.00 C ATOM 582 C GLU A 36 -17.813 2.873 -28.399 1.00 0.00 C ATOM 583 O GLU A 36 -18.626 3.381 -27.629 1.00 0.00 O ATOM 584 CB GLU A 36 -17.420 3.838 -30.672 1.00 0.00 C ATOM 585 CG GLU A 36 -18.809 4.482 -30.665 1.00 0.00 C ATOM 586 CD GLU A 36 -19.315 4.644 -32.094 1.00 0.00 C ATOM 587 OE1 GLU A 36 -18.597 4.263 -33.003 1.00 0.00 O ATOM 588 OE2 GLU A 36 -20.415 5.148 -32.259 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.195 2.918 -30.175 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.845 4.741 -28.803 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -16.739 4.427 -31.286 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.472 2.844 -31.117 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.502 3.865 -30.093 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.766 5.454 -30.173 1.00 0.00 H new ATOM 595 N ARG A 37 -17.682 1.558 -28.549 1.00 0.00 N ATOM 596 CA ARG A 37 -18.515 0.628 -27.792 1.00 0.00 C ATOM 597 C ARG A 37 -18.241 0.767 -26.297 1.00 0.00 C ATOM 598 O ARG A 37 -19.163 0.710 -25.481 1.00 0.00 O ATOM 599 CB ARG A 37 -18.237 -0.818 -28.232 1.00 0.00 C ATOM 600 CG ARG A 37 -18.794 -1.076 -29.647 1.00 0.00 C ATOM 601 CD ARG A 37 -20.287 -1.428 -29.581 1.00 0.00 C ATOM 602 NE ARG A 37 -20.793 -1.714 -30.919 1.00 0.00 N ATOM 603 CZ ARG A 37 -22.059 -2.068 -31.113 1.00 0.00 C ATOM 604 NH1 ARG A 37 -22.489 -2.319 -32.319 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -22.873 -2.168 -30.097 1.00 0.00 N ATOM 0 H ARG A 37 -17.015 1.116 -29.181 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.560 0.867 -27.988 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.164 -1.007 -28.219 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.692 -1.512 -27.525 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.650 -0.192 -30.268 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -18.243 -1.890 -30.118 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -20.437 -2.293 -28.934 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -20.845 -0.601 -29.142 1.00 0.00 H new ATOM 0 HE ARG A 37 -20.164 -1.641 -31.719 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -21.853 -2.244 -33.113 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -23.461 -2.591 -32.468 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -22.537 -1.974 -29.154 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -23.845 -2.440 -30.247 1.00 0.00 H new ATOM 619 N LYS A 38 -16.973 0.950 -25.946 1.00 0.00 N ATOM 620 CA LYS A 38 -16.593 1.097 -24.545 1.00 0.00 C ATOM 621 C LYS A 38 -17.248 2.337 -23.944 1.00 0.00 C ATOM 622 O LYS A 38 -17.695 2.321 -22.797 1.00 0.00 O ATOM 623 CB LYS A 38 -15.069 1.218 -24.427 1.00 0.00 C ATOM 624 CG LYS A 38 -14.390 -0.119 -24.773 1.00 0.00 C ATOM 625 CD LYS A 38 -14.416 -1.068 -23.565 1.00 0.00 C ATOM 626 CE LYS A 38 -13.598 -2.319 -23.887 1.00 0.00 C ATOM 627 NZ LYS A 38 -13.610 -3.236 -22.712 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.196 1.000 -26.605 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.932 0.216 -24.000 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.708 1.999 -25.096 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.800 1.517 -23.414 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.899 -0.583 -25.618 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -13.359 0.059 -25.080 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -14.007 -0.568 -22.687 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -15.443 -1.343 -23.326 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.013 -2.823 -24.760 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.573 -2.043 -24.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.054 -4.087 -22.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.195 -2.753 -21.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.590 -3.509 -22.495 1.00 0.00 H new ATOM 641 N ALA A 39 -17.301 3.410 -24.727 1.00 0.00 N ATOM 642 CA ALA A 39 -17.903 4.654 -24.262 1.00 0.00 C ATOM 643 C ALA A 39 -19.377 4.443 -23.927 1.00 0.00 C ATOM 644 O ALA A 39 -19.882 4.981 -22.940 1.00 0.00 O ATOM 645 CB ALA A 39 -17.772 5.732 -25.339 1.00 0.00 C ATOM 0 H ALA A 39 -16.937 3.443 -25.679 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.379 4.975 -23.362 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.224 6.658 -24.984 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.718 5.903 -25.556 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.281 5.404 -26.246 1.00 0.00 H new ATOM 651 N LEU A 40 -20.061 3.660 -24.754 1.00 0.00 N ATOM 652 CA LEU A 40 -21.476 3.387 -24.535 1.00 0.00 C ATOM 653 C LEU A 40 -21.679 2.686 -23.194 1.00 0.00 C ATOM 654 O LEU A 40 -22.578 3.035 -22.431 1.00 0.00 O ATOM 655 CB LEU A 40 -22.016 2.512 -25.675 1.00 0.00 C ATOM 656 CG LEU A 40 -23.505 2.196 -25.458 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.325 3.496 -25.420 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.995 1.314 -26.613 1.00 0.00 C ATOM 0 H LEU A 40 -19.662 3.206 -25.576 1.00 0.00 H new ATOM 0 HA LEU A 40 -22.021 4.331 -24.519 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.883 3.024 -26.628 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.446 1.584 -25.729 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.631 1.676 -24.508 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.377 3.258 -25.266 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.972 4.125 -24.603 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.208 4.028 -26.364 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -25.051 1.082 -26.471 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.863 1.844 -27.556 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.420 0.388 -26.633 1.00 0.00 H new ATOM 670 N GLU A 41 -20.834 1.698 -22.914 1.00 0.00 N ATOM 671 CA GLU A 41 -20.929 0.962 -21.657 1.00 0.00 C ATOM 672 C GLU A 41 -20.660 1.884 -20.474 1.00 0.00 C ATOM 673 O GLU A 41 -21.316 1.786 -19.436 1.00 0.00 O ATOM 674 CB GLU A 41 -19.934 -0.204 -21.639 1.00 0.00 C ATOM 675 CG GLU A 41 -20.383 -1.294 -22.622 1.00 0.00 C ATOM 676 CD GLU A 41 -21.643 -1.977 -22.101 1.00 0.00 C ATOM 677 OE1 GLU A 41 -21.931 -1.826 -20.925 1.00 0.00 O ATOM 678 OE2 GLU A 41 -22.301 -2.639 -22.887 1.00 0.00 O1- ATOM 0 H GLU A 41 -20.084 1.391 -23.533 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.941 0.566 -21.574 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.939 0.152 -21.908 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -19.864 -0.617 -20.633 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -20.575 -0.856 -23.601 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -19.588 -2.028 -22.752 1.00 0.00 H new ATOM 685 N ASP A 42 -19.690 2.779 -20.635 1.00 0.00 N ATOM 686 CA ASP A 42 -19.343 3.714 -19.571 1.00 0.00 C ATOM 687 C ASP A 42 -20.533 4.604 -19.228 1.00 0.00 C ATOM 688 O ASP A 42 -20.829 4.837 -18.055 1.00 0.00 O ATOM 689 CB ASP A 42 -18.161 4.583 -20.004 1.00 0.00 C ATOM 690 CG ASP A 42 -17.744 5.502 -18.862 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.451 5.538 -17.867 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.722 6.156 -18.997 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.134 2.876 -21.485 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.067 3.140 -18.686 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.323 3.951 -20.298 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.435 5.175 -20.877 1.00 0.00 H new ATOM 697 N LYS A 43 -21.216 5.094 -20.257 1.00 0.00 N ATOM 698 CA LYS A 43 -22.378 5.954 -20.049 1.00 0.00 C ATOM 699 C LYS A 43 -23.484 5.192 -19.324 1.00 0.00 C ATOM 700 O LYS A 43 -24.159 5.741 -18.452 1.00 0.00 O ATOM 701 CB LYS A 43 -22.905 6.483 -21.388 1.00 0.00 C ATOM 702 CG LYS A 43 -21.924 7.509 -21.965 1.00 0.00 C ATOM 703 CD LYS A 43 -22.462 8.033 -23.299 1.00 0.00 C ATOM 704 CE LYS A 43 -21.476 9.042 -23.888 1.00 0.00 C ATOM 705 NZ LYS A 43 -21.356 10.212 -22.973 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.989 4.913 -21.235 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.068 6.799 -19.434 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -23.036 5.658 -22.089 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.884 6.941 -21.248 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.790 8.334 -21.265 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.945 7.051 -22.110 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.610 7.206 -23.993 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.434 8.503 -23.151 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -20.501 8.575 -24.028 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.817 9.369 -24.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -20.976 11.026 -23.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -22.293 10.453 -22.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -20.715 9.975 -22.189 1.00 0.00 H new ATOM 719 N LEU A 44 -23.661 3.926 -19.687 1.00 0.00 N ATOM 720 CA LEU A 44 -24.688 3.100 -19.065 1.00 0.00 C ATOM 721 C LEU A 44 -24.416 2.965 -17.569 1.00 0.00 C ATOM 722 O LEU A 44 -25.327 3.078 -16.750 1.00 0.00 O ATOM 723 CB LEU A 44 -24.709 1.714 -19.723 1.00 0.00 C ATOM 724 CG LEU A 44 -25.774 0.818 -19.072 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.169 1.448 -19.234 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.750 -0.554 -19.753 1.00 0.00 C ATOM 0 H LEU A 44 -23.111 3.453 -20.404 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.659 3.575 -19.204 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -24.914 1.815 -20.789 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.728 1.247 -19.630 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.558 0.712 -18.009 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -27.915 0.804 -18.769 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.184 2.427 -18.754 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.397 1.560 -20.294 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.502 -1.199 -19.299 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -25.966 -0.437 -20.815 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.765 -1.004 -19.630 1.00 0.00 H new ATOM 738 N ALA A 45 -23.157 2.726 -17.222 1.00 0.00 N ATOM 739 CA ALA A 45 -22.772 2.580 -15.822 1.00 0.00 C ATOM 740 C ALA A 45 -23.071 3.861 -15.051 1.00 0.00 C ATOM 741 O ALA A 45 -23.520 3.819 -13.906 1.00 0.00 O ATOM 742 CB ALA A 45 -21.282 2.256 -15.721 1.00 0.00 C ATOM 0 H ALA A 45 -22.389 2.629 -17.886 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.349 1.764 -15.388 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.003 2.149 -14.673 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.076 1.325 -16.249 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.703 3.063 -16.170 1.00 0.00 H new