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 -13.580 1.508 -29.557 1.00 0.00 N ATOM 571 CA ALA A 35 -13.508 2.555 -28.544 1.00 0.00 C ATOM 572 C ALA A 35 -14.898 3.108 -28.242 1.00 0.00 C ATOM 573 O ALA A 35 -15.230 3.388 -27.089 1.00 0.00 O ATOM 574 CB ALA A 35 -12.599 3.688 -29.025 1.00 0.00 C ATOM 0 HA ALA A 35 -13.096 2.122 -27.632 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.551 4.465 -28.262 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.598 3.298 -29.209 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.999 4.109 -29.947 1.00 0.00 H new ATOM 580 N GLU A 36 -15.706 3.263 -29.286 1.00 0.00 N ATOM 581 CA GLU A 36 -17.060 3.783 -29.122 1.00 0.00 C ATOM 582 C GLU A 36 -17.901 2.845 -28.261 1.00 0.00 C ATOM 583 O GLU A 36 -18.697 3.294 -27.436 1.00 0.00 O ATOM 584 CB GLU A 36 -17.731 3.969 -30.488 1.00 0.00 C ATOM 585 CG GLU A 36 -17.104 5.158 -31.223 1.00 0.00 C ATOM 586 CD GLU A 36 -17.626 5.217 -32.654 1.00 0.00 C ATOM 587 OE1 GLU A 36 -18.212 4.240 -33.090 1.00 0.00 O ATOM 588 OE2 GLU A 36 -17.434 6.239 -33.293 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.450 3.038 -30.247 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.990 4.749 -28.623 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.619 3.063 -31.084 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.800 4.135 -30.357 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -17.341 6.085 -30.702 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -16.018 5.063 -31.226 1.00 0.00 H new ATOM 595 N ARG A 37 -17.722 1.544 -28.460 1.00 0.00 N ATOM 596 CA ARG A 37 -18.476 0.556 -27.695 1.00 0.00 C ATOM 597 C ARG A 37 -18.188 0.709 -26.206 1.00 0.00 C ATOM 598 O ARG A 37 -19.100 0.668 -25.381 1.00 0.00 O ATOM 599 CB ARG A 37 -18.103 -0.860 -28.162 1.00 0.00 C ATOM 600 CG ARG A 37 -18.998 -1.924 -27.475 1.00 0.00 C ATOM 601 CD ARG A 37 -18.294 -2.526 -26.248 1.00 0.00 C ATOM 602 NE ARG A 37 -19.091 -3.615 -25.696 1.00 0.00 N ATOM 603 CZ ARG A 37 -18.689 -4.283 -24.620 1.00 0.00 C ATOM 604 NH1 ARG A 37 -19.421 -5.253 -24.144 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.563 -3.970 -24.039 1.00 0.00 N ATOM 0 H ARG A 37 -17.068 1.151 -29.137 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.541 0.718 -27.862 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.213 -0.931 -29.244 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.056 -1.058 -27.934 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -19.941 -1.470 -27.171 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -19.239 -2.715 -28.185 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.307 -2.894 -26.529 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -18.143 -1.756 -25.492 1.00 0.00 H new ATOM 0 HE ARG A 37 -19.972 -3.868 -26.143 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.301 -5.498 -24.598 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.113 -5.766 -23.318 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.991 -3.212 -24.411 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.255 -4.483 -23.213 1.00 0.00 H new ATOM 619 N LYS A 38 -16.914 0.885 -25.867 1.00 0.00 N ATOM 620 CA LYS A 38 -16.523 1.042 -24.471 1.00 0.00 C ATOM 621 C LYS A 38 -17.162 2.293 -23.874 1.00 0.00 C ATOM 622 O LYS A 38 -17.604 2.288 -22.725 1.00 0.00 O ATOM 623 CB LYS A 38 -15.001 1.145 -24.362 1.00 0.00 C ATOM 624 CG LYS A 38 -14.377 -0.221 -24.668 1.00 0.00 C ATOM 625 CD LYS A 38 -12.853 -0.095 -24.813 1.00 0.00 C ATOM 626 CE LYS A 38 -12.210 0.198 -23.453 1.00 0.00 C ATOM 627 NZ LYS A 38 -10.727 0.120 -23.582 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.142 0.922 -26.533 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.868 0.169 -23.917 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.625 1.894 -25.059 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.718 1.471 -23.361 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.616 -0.924 -23.870 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.804 -0.625 -25.586 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.443 -1.017 -25.225 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.613 0.703 -25.516 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.505 1.188 -23.104 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.560 -0.519 -22.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.287 0.318 -22.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.456 -0.833 -23.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.402 0.820 -24.279 1.00 0.00 H new ATOM 641 N ALA A 39 -17.207 3.362 -24.662 1.00 0.00 N ATOM 642 CA ALA A 39 -17.795 4.615 -24.202 1.00 0.00 C ATOM 643 C ALA A 39 -19.270 4.424 -23.867 1.00 0.00 C ATOM 644 O ALA A 39 -19.768 4.967 -22.880 1.00 0.00 O ATOM 645 CB ALA A 39 -17.649 5.688 -25.282 1.00 0.00 C ATOM 0 H ALA A 39 -16.846 3.387 -25.616 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.269 4.932 -23.302 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.091 6.620 -24.931 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.592 5.846 -25.498 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.160 5.364 -26.189 1.00 0.00 H new ATOM 651 N LEU A 40 -19.965 3.651 -24.694 1.00 0.00 N ATOM 652 CA LEU A 40 -21.385 3.396 -24.478 1.00 0.00 C ATOM 653 C LEU A 40 -21.600 2.693 -23.141 1.00 0.00 C ATOM 654 O LEU A 40 -22.498 3.048 -22.378 1.00 0.00 O ATOM 655 CB LEU A 40 -21.938 2.536 -25.622 1.00 0.00 C ATOM 656 CG LEU A 40 -23.431 2.244 -25.409 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.230 3.558 -25.366 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.934 1.375 -26.567 1.00 0.00 C ATOM 0 H LEU A 40 -19.571 3.192 -25.516 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.916 4.348 -24.458 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.795 3.050 -26.572 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.384 1.599 -25.680 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.567 1.722 -24.462 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.286 3.337 -25.215 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.868 4.177 -24.545 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.103 4.092 -26.307 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.994 1.161 -26.427 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.792 1.906 -27.508 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.374 0.440 -26.590 1.00 0.00 H new ATOM 670 N GLU A 41 -20.770 1.691 -22.865 1.00 0.00 N ATOM 671 CA GLU A 41 -20.881 0.943 -21.618 1.00 0.00 C ATOM 672 C GLU A 41 -20.655 1.864 -20.423 1.00 0.00 C ATOM 673 O GLU A 41 -21.365 1.783 -19.422 1.00 0.00 O ATOM 674 CB GLU A 41 -19.852 -0.192 -21.599 1.00 0.00 C ATOM 675 CG GLU A 41 -20.011 -1.015 -20.317 1.00 0.00 C ATOM 676 CD GLU A 41 -19.038 -2.188 -20.328 1.00 0.00 C ATOM 677 OE1 GLU A 41 -18.305 -2.314 -21.294 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.041 -2.944 -19.370 1.00 0.00 O1- ATOM 0 H GLU A 41 -20.020 1.381 -23.482 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.884 0.522 -21.552 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -19.986 -0.831 -22.472 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.844 0.218 -21.656 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.826 -0.386 -19.446 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -21.034 -1.381 -20.234 1.00 0.00 H new ATOM 685 N ASP A 42 -19.661 2.739 -20.537 1.00 0.00 N ATOM 686 CA ASP A 42 -19.350 3.671 -19.459 1.00 0.00 C ATOM 687 C ASP A 42 -20.540 4.585 -19.180 1.00 0.00 C ATOM 688 O ASP A 42 -20.887 4.833 -18.026 1.00 0.00 O ATOM 689 CB ASP A 42 -18.131 4.516 -19.835 1.00 0.00 C ATOM 690 CG ASP A 42 -17.754 5.432 -18.676 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.508 5.485 -17.719 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.715 6.066 -18.760 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.061 2.822 -21.358 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.130 3.096 -18.559 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.291 3.867 -20.084 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.350 5.110 -20.722 1.00 0.00 H new ATOM 697 N LYS A 43 -21.161 5.080 -20.245 1.00 0.00 N ATOM 698 CA LYS A 43 -22.316 5.963 -20.098 1.00 0.00 C ATOM 699 C LYS A 43 -23.470 5.229 -19.423 1.00 0.00 C ATOM 700 O LYS A 43 -24.172 5.796 -18.586 1.00 0.00 O ATOM 701 CB LYS A 43 -22.770 6.487 -21.466 1.00 0.00 C ATOM 702 CG LYS A 43 -21.746 7.492 -22.009 1.00 0.00 C ATOM 703 CD LYS A 43 -22.212 8.006 -23.372 1.00 0.00 C ATOM 704 CE LYS A 43 -21.197 9.016 -23.910 1.00 0.00 C ATOM 705 NZ LYS A 43 -21.649 9.511 -25.242 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.890 4.889 -21.209 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.019 6.806 -19.475 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.882 5.657 -22.164 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.747 6.963 -21.377 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.632 8.324 -21.314 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.769 7.018 -22.101 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.319 7.175 -24.069 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.193 8.473 -23.281 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.094 9.850 -23.216 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -20.215 8.551 -23.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -20.960 10.198 -25.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -21.726 8.711 -25.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.577 9.970 -25.145 1.00 0.00 H new ATOM 719 N LEU A 44 -23.656 3.965 -19.786 1.00 0.00 N ATOM 720 CA LEU A 44 -24.727 3.164 -19.201 1.00 0.00 C ATOM 721 C LEU A 44 -24.499 2.982 -17.705 1.00 0.00 C ATOM 722 O LEU A 44 -25.439 3.031 -16.912 1.00 0.00 O ATOM 723 CB LEU A 44 -24.803 1.789 -19.879 1.00 0.00 C ATOM 724 CG LEU A 44 -25.334 1.921 -21.318 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.167 0.577 -22.034 1.00 0.00 C ATOM 726 CD2 LEU A 44 -26.825 2.320 -21.312 1.00 0.00 C ATOM 0 H LEU A 44 -23.086 3.476 -20.476 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.668 3.691 -19.358 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.815 1.329 -19.891 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.454 1.130 -19.305 1.00 0.00 H new ATOM 0 HG LEU A 44 -24.770 2.696 -21.837 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.540 0.660 -23.055 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.112 0.304 -22.054 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -25.730 -0.191 -21.503 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.182 2.408 -22.338 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.404 1.557 -20.791 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -26.944 3.276 -20.803 1.00 0.00 H new ATOM 738 N ALA A 45 -23.243 2.775 -17.324 1.00 0.00 N ATOM 739 CA ALA A 45 -22.902 2.588 -15.917 1.00 0.00 C ATOM 740 C ALA A 45 -23.269 3.829 -15.110 1.00 0.00 C ATOM 741 O ALA A 45 -23.776 3.728 -13.992 1.00 0.00 O ATOM 742 CB ALA A 45 -21.404 2.310 -15.779 1.00 0.00 C ATOM 0 H ALA A 45 -22.449 2.733 -17.963 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.466 1.739 -15.532 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.155 2.171 -14.727 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.149 1.407 -16.334 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.839 3.153 -16.177 1.00 0.00 H new