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+ -152:sc= -0.107 (180deg=-0.646) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.542 1.092 -29.395 1.00 0.00 N ATOM 571 CA ALA A 35 -13.416 2.206 -28.461 1.00 0.00 C ATOM 572 C ALA A 35 -14.764 2.894 -28.264 1.00 0.00 C ATOM 573 O ALA A 35 -15.117 3.281 -27.150 1.00 0.00 O ATOM 574 CB ALA A 35 -12.397 3.217 -28.989 1.00 0.00 C ATOM 0 HA ALA A 35 -13.076 1.816 -27.502 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.309 4.045 -28.286 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.428 2.732 -29.101 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.728 3.595 -29.956 1.00 0.00 H new ATOM 580 N GLU A 36 -15.512 3.038 -29.353 1.00 0.00 N ATOM 581 CA GLU A 36 -16.824 3.676 -29.286 1.00 0.00 C ATOM 582 C GLU A 36 -17.773 2.862 -28.411 1.00 0.00 C ATOM 583 O GLU A 36 -18.559 3.420 -27.646 1.00 0.00 O ATOM 584 CB GLU A 36 -17.420 3.827 -30.690 1.00 0.00 C ATOM 585 CG GLU A 36 -16.661 4.911 -31.465 1.00 0.00 C ATOM 586 CD GLU A 36 -17.115 4.921 -32.921 1.00 0.00 C ATOM 587 OE1 GLU A 36 -17.767 3.971 -33.325 1.00 0.00 O ATOM 588 OE2 GLU A 36 -16.804 5.878 -33.611 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.237 2.725 -30.284 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.697 4.665 -28.845 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.362 2.878 -31.223 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.476 4.089 -30.620 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.839 5.886 -31.012 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.588 4.726 -31.411 1.00 0.00 H new ATOM 595 N ARG A 37 -17.690 1.542 -28.528 1.00 0.00 N ATOM 596 CA ARG A 37 -18.545 0.660 -27.738 1.00 0.00 C ATOM 597 C ARG A 37 -18.255 0.829 -26.250 1.00 0.00 C ATOM 598 O ARG A 37 -19.167 0.819 -25.424 1.00 0.00 O ATOM 599 CB ARG A 37 -18.320 -0.805 -28.142 1.00 0.00 C ATOM 600 CG ARG A 37 -18.900 -1.083 -29.544 1.00 0.00 C ATOM 601 CD ARG A 37 -20.402 -1.386 -29.453 1.00 0.00 C ATOM 602 NE ARG A 37 -20.931 -1.693 -30.776 1.00 0.00 N ATOM 603 CZ ARG A 37 -22.210 -2.014 -30.947 1.00 0.00 C ATOM 604 NH1 ARG A 37 -22.660 -2.285 -32.141 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -23.015 -2.058 -29.921 1.00 0.00 N ATOM 0 H ARG A 37 -17.046 1.061 -29.156 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.583 0.929 -27.931 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.253 -1.029 -28.134 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.790 -1.464 -27.412 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.735 -0.221 -30.190 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -18.380 -1.926 -29.999 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -20.571 -2.227 -28.781 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -20.929 -0.530 -29.032 1.00 0.00 H new ATOM 0 HE ARG A 37 -20.310 -1.661 -31.584 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -22.031 -2.251 -32.943 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -23.641 -2.531 -32.273 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -22.663 -1.846 -28.987 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -23.996 -2.304 -30.053 1.00 0.00 H new ATOM 619 N LYS A 38 -16.978 0.979 -25.914 1.00 0.00 N ATOM 620 CA LYS A 38 -16.579 1.146 -24.522 1.00 0.00 C ATOM 621 C LYS A 38 -17.190 2.415 -23.935 1.00 0.00 C ATOM 622 O LYS A 38 -17.623 2.431 -22.783 1.00 0.00 O ATOM 623 CB LYS A 38 -15.050 1.223 -24.425 1.00 0.00 C ATOM 624 CG LYS A 38 -14.427 -0.159 -24.713 1.00 0.00 C ATOM 625 CD LYS A 38 -14.367 -1.010 -23.429 1.00 0.00 C ATOM 626 CE LYS A 38 -13.097 -0.683 -22.633 1.00 0.00 C ATOM 627 NZ LYS A 38 -11.903 -1.154 -23.390 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.207 0.988 -26.582 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.940 0.288 -23.955 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.670 1.957 -25.136 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.758 1.561 -23.431 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -15.014 -0.677 -25.471 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -13.423 -0.033 -25.119 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -15.248 -0.819 -22.816 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.381 -2.069 -23.686 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.030 0.391 -22.459 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.134 -1.163 -21.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.137 -1.380 -22.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.151 -2.005 -23.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.587 -0.406 -24.040 1.00 0.00 H new ATOM 641 N ALA A 39 -17.223 3.476 -24.734 1.00 0.00 N ATOM 642 CA ALA A 39 -17.783 4.744 -24.281 1.00 0.00 C ATOM 643 C ALA A 39 -19.257 4.583 -23.924 1.00 0.00 C ATOM 644 O ALA A 39 -19.731 5.139 -22.933 1.00 0.00 O ATOM 645 CB ALA A 39 -17.635 5.802 -25.377 1.00 0.00 C ATOM 0 H ALA A 39 -16.871 3.484 -25.691 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.238 5.062 -23.392 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.056 6.746 -25.031 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.579 5.939 -25.610 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.165 5.475 -26.272 1.00 0.00 H new ATOM 651 N LEU A 40 -19.977 3.813 -24.734 1.00 0.00 N ATOM 652 CA LEU A 40 -21.396 3.580 -24.489 1.00 0.00 C ATOM 653 C LEU A 40 -21.594 2.834 -23.172 1.00 0.00 C ATOM 654 O LEU A 40 -22.526 3.119 -22.420 1.00 0.00 O ATOM 655 CB LEU A 40 -22.014 2.768 -25.635 1.00 0.00 C ATOM 656 CG LEU A 40 -22.105 3.618 -26.916 1.00 0.00 C ATOM 657 CD1 LEU A 40 -22.494 2.710 -28.087 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.163 4.731 -26.753 1.00 0.00 C ATOM 0 H LEU A 40 -19.605 3.343 -25.559 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.893 4.548 -24.430 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.412 1.879 -25.824 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -23.008 2.424 -25.349 1.00 0.00 H new ATOM 0 HG LEU A 40 -21.138 4.084 -27.106 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -22.561 3.302 -29.000 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -21.739 1.934 -28.213 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -23.459 2.247 -27.883 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -23.214 5.322 -27.668 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -24.137 4.282 -26.557 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -22.887 5.376 -25.919 1.00 0.00 H new ATOM 670 N GLU A 41 -20.712 1.877 -22.904 1.00 0.00 N ATOM 671 CA GLU A 41 -20.799 1.092 -21.679 1.00 0.00 C ATOM 672 C GLU A 41 -20.650 1.992 -20.455 1.00 0.00 C ATOM 673 O GLU A 41 -21.368 1.834 -19.467 1.00 0.00 O ATOM 674 CB GLU A 41 -19.704 0.021 -21.670 1.00 0.00 C ATOM 675 CG GLU A 41 -19.832 -0.844 -20.412 1.00 0.00 C ATOM 676 CD GLU A 41 -18.789 -1.956 -20.439 1.00 0.00 C ATOM 677 OE1 GLU A 41 -18.034 -2.011 -21.395 1.00 0.00 O ATOM 678 OE2 GLU A 41 -18.761 -2.736 -19.501 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.934 1.628 -23.514 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.777 0.611 -21.642 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -19.785 -0.602 -22.560 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.722 0.492 -21.700 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.698 -0.229 -19.522 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.832 -1.273 -20.355 1.00 0.00 H new ATOM 685 N ASP A 42 -19.711 2.930 -20.523 1.00 0.00 N ATOM 686 CA ASP A 42 -19.478 3.844 -19.411 1.00 0.00 C ATOM 687 C ASP A 42 -20.725 4.676 -19.127 1.00 0.00 C ATOM 688 O ASP A 42 -21.069 4.920 -17.971 1.00 0.00 O ATOM 689 CB ASP A 42 -18.307 4.773 -19.735 1.00 0.00 C ATOM 690 CG ASP A 42 -16.997 3.993 -19.700 1.00 0.00 C ATOM 691 OD1 ASP A 42 -17.006 2.879 -19.202 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.004 4.521 -20.173 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.104 3.077 -21.329 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.241 3.254 -18.526 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -18.448 5.219 -20.719 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.272 5.591 -19.016 1.00 0.00 H new ATOM 697 N LYS A 43 -21.400 5.107 -20.188 1.00 0.00 N ATOM 698 CA LYS A 43 -22.607 5.911 -20.037 1.00 0.00 C ATOM 699 C LYS A 43 -23.673 5.126 -19.277 1.00 0.00 C ATOM 700 O LYS A 43 -24.320 5.653 -18.372 1.00 0.00 O ATOM 701 CB LYS A 43 -23.138 6.313 -21.417 1.00 0.00 C ATOM 702 CG LYS A 43 -24.385 7.190 -21.264 1.00 0.00 C ATOM 703 CD LYS A 43 -24.880 7.616 -22.646 1.00 0.00 C ATOM 704 CE LYS A 43 -26.129 8.487 -22.496 1.00 0.00 C ATOM 705 NZ LYS A 43 -26.604 8.910 -23.844 1.00 0.00 N1+ ATOM 0 H LYS A 43 -21.134 4.915 -21.154 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.364 6.810 -19.470 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.369 6.854 -21.968 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.379 5.422 -21.997 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -25.167 6.641 -20.739 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.153 8.069 -20.662 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -24.099 8.168 -23.169 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.107 6.737 -23.249 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.913 7.932 -21.980 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -25.904 9.362 -21.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.453 9.502 -23.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -25.857 9.455 -24.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.834 8.069 -24.411 1.00 0.00 H new ATOM 719 N LEU A 44 -23.843 3.860 -19.646 1.00 0.00 N ATOM 720 CA LEU A 44 -24.828 3.007 -18.988 1.00 0.00 C ATOM 721 C LEU A 44 -24.454 2.792 -17.524 1.00 0.00 C ATOM 722 O LEU A 44 -25.319 2.764 -16.651 1.00 0.00 O ATOM 723 CB LEU A 44 -24.919 1.648 -19.696 1.00 0.00 C ATOM 724 CG LEU A 44 -25.582 1.798 -21.077 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.435 0.481 -21.846 1.00 0.00 C ATOM 726 CD2 LEU A 44 -27.080 2.142 -20.924 1.00 0.00 C ATOM 0 H LEU A 44 -23.316 3.404 -20.391 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.797 3.504 -19.041 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.921 1.224 -19.810 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.493 0.952 -19.085 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.094 2.607 -21.621 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.902 0.578 -22.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.377 0.248 -21.969 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -25.921 -0.321 -21.290 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.532 2.244 -21.910 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.582 1.345 -20.375 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -27.184 3.080 -20.378 1.00 0.00 H new ATOM 738 N ALA A 45 -23.159 2.634 -17.271 1.00 0.00 N ATOM 739 CA ALA A 45 -22.667 2.413 -15.914 1.00 0.00 C ATOM 740 C ALA A 45 -23.001 3.594 -15.004 1.00 0.00 C ATOM 741 O ALA A 45 -23.328 3.410 -13.831 1.00 0.00 O ATOM 742 CB ALA A 45 -21.152 2.203 -15.939 1.00 0.00 C ATOM 0 H ALA A 45 -22.432 2.655 -17.986 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.158 1.524 -15.519 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -20.791 2.039 -14.924 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -20.915 1.334 -16.554 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.669 3.086 -16.357 1.00 0.00 H new