USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -167:sc= -0.0483 (180deg=-0.339) USER MOD Single : A 38 LYS NZ :NH3+ -164:sc= -0.0485 (180deg=-0.293) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 14.193 -12.345 -2.788 1.00 0.00 N ATOM 547 CA ASP A 34 15.104 -11.413 -2.112 1.00 0.00 C ATOM 548 C ASP A 34 14.319 -10.336 -1.369 1.00 0.00 C ATOM 549 O ASP A 34 14.614 -10.016 -0.211 1.00 0.00 O ATOM 550 CB ASP A 34 16.075 -10.762 -3.104 1.00 0.00 C ATOM 551 CG ASP A 34 16.900 -9.677 -2.458 1.00 0.00 C ATOM 552 OD1 ASP A 34 17.855 -9.996 -1.730 1.00 0.00 O ATOM 553 OD2 ASP A 34 16.594 -8.494 -2.668 1.00 0.00 O ATOM 0 HA ASP A 34 15.686 -11.988 -1.392 1.00 0.00 H new ATOM 0 HB2 ASP A 34 16.737 -11.524 -3.516 1.00 0.00 H new ATOM 0 HB3 ASP A 34 15.513 -10.342 -3.938 1.00 0.00 H new ATOM 558 N HIS A 35 13.308 -9.793 -2.037 1.00 0.00 N ATOM 559 CA HIS A 35 12.451 -8.775 -1.429 1.00 0.00 C ATOM 560 C HIS A 35 11.642 -9.393 -0.301 1.00 0.00 C ATOM 561 O HIS A 35 11.373 -8.747 0.708 1.00 0.00 O ATOM 562 CB HIS A 35 11.517 -8.123 -2.469 1.00 0.00 C ATOM 563 CG HIS A 35 10.541 -7.153 -1.870 1.00 0.00 C ATOM 564 ND1 HIS A 35 9.185 -7.374 -1.851 1.00 0.00 N ATOM 565 CD2 HIS A 35 10.732 -5.963 -1.251 1.00 0.00 C ATOM 566 CE1 HIS A 35 8.584 -6.368 -1.249 1.00 0.00 C ATOM 567 NE2 HIS A 35 9.499 -5.502 -0.875 1.00 0.00 N ATOM 0 H HIS A 35 13.060 -10.037 -2.996 1.00 0.00 H new ATOM 0 HA HIS A 35 13.090 -7.989 -1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.121 -7.605 -3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.966 -8.905 -2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 35 11.679 -5.471 -1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.520 -6.271 -1.090 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.319 -4.627 -0.383 1.00 0.00 H new ATOM 575 N ASP A 36 11.258 -10.650 -0.494 1.00 0.00 N ATOM 576 CA ASP A 36 10.534 -11.425 0.526 1.00 0.00 C ATOM 577 C ASP A 36 11.262 -11.374 1.858 1.00 0.00 C ATOM 578 O ASP A 36 10.691 -10.995 2.877 1.00 0.00 O ATOM 579 CB ASP A 36 10.367 -12.892 0.072 1.00 0.00 C ATOM 580 CG ASP A 36 10.054 -13.837 1.212 1.00 0.00 C ATOM 581 OD1 ASP A 36 10.998 -14.490 1.727 1.00 0.00 O ATOM 582 OD2 ASP A 36 8.884 -13.969 1.574 1.00 0.00 O ATOM 0 H ASP A 36 11.435 -11.165 -1.356 1.00 0.00 H new ATOM 0 HA ASP A 36 9.547 -10.980 0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.568 -12.948 -0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.282 -13.219 -0.422 1.00 0.00 H new ATOM 587 N LYS A 37 12.536 -11.723 1.828 1.00 0.00 N ATOM 588 CA LYS A 37 13.362 -11.737 3.031 1.00 0.00 C ATOM 589 C LYS A 37 13.469 -10.336 3.626 1.00 0.00 C ATOM 590 O LYS A 37 13.448 -10.156 4.851 1.00 0.00 O ATOM 591 CB LYS A 37 14.760 -12.292 2.715 1.00 0.00 C ATOM 592 CG LYS A 37 15.661 -12.435 3.927 1.00 0.00 C ATOM 593 CD LYS A 37 16.964 -13.145 3.575 1.00 0.00 C ATOM 594 CE LYS A 37 16.710 -14.567 3.076 1.00 0.00 C ATOM 595 NZ LYS A 37 15.908 -15.365 4.045 1.00 0.00 N ATOM 0 H LYS A 37 13.027 -12.003 0.979 1.00 0.00 H new ATOM 0 HA LYS A 37 12.887 -12.387 3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 37 14.653 -13.267 2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 37 15.244 -11.636 1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 37 15.882 -11.449 4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 37 15.140 -12.993 4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.493 -12.578 2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 37 17.611 -13.176 4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 37 16.188 -14.528 2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 37 17.664 -15.064 2.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.944 -16.370 3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 16.299 -15.244 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.921 -15.038 4.031 1.00 0.00 H new ATOM 609 N LYS A 38 13.563 -9.351 2.756 1.00 0.00 N ATOM 610 CA LYS A 38 13.679 -7.961 3.178 1.00 0.00 C ATOM 611 C LYS A 38 12.398 -7.493 3.871 1.00 0.00 C ATOM 612 O LYS A 38 12.444 -6.931 4.955 1.00 0.00 O ATOM 613 CB LYS A 38 13.988 -7.052 1.973 1.00 0.00 C ATOM 614 CG LYS A 38 14.245 -5.597 2.333 1.00 0.00 C ATOM 615 CD LYS A 38 15.549 -5.431 3.097 1.00 0.00 C ATOM 616 CE LYS A 38 15.848 -3.964 3.372 1.00 0.00 C ATOM 617 NZ LYS A 38 16.026 -3.185 2.120 1.00 0.00 N ATOM 0 H LYS A 38 13.562 -9.484 1.745 1.00 0.00 H new ATOM 0 HA LYS A 38 14.502 -7.894 3.889 1.00 0.00 H new ATOM 0 HB2 LYS A 38 14.861 -7.444 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.152 -7.099 1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.277 -4.997 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.419 -5.219 2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.492 -5.975 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 38 16.366 -5.870 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.034 -3.532 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.751 -3.886 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.486 -2.278 2.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.619 -3.724 1.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.097 -3.007 1.687 1.00 0.00 H new ATOM 631 N GLU A 39 11.260 -7.770 3.250 1.00 0.00 N ATOM 632 CA GLU A 39 9.965 -7.312 3.765 1.00 0.00 C ATOM 633 C GLU A 39 9.540 -8.093 5.007 1.00 0.00 C ATOM 634 O GLU A 39 9.111 -7.503 5.997 1.00 0.00 O ATOM 635 CB GLU A 39 8.870 -7.419 2.688 1.00 0.00 C ATOM 636 CG GLU A 39 7.497 -6.955 3.158 1.00 0.00 C ATOM 637 CD GLU A 39 7.411 -5.457 3.358 1.00 0.00 C ATOM 638 OE1 GLU A 39 8.051 -4.928 4.289 1.00 0.00 O ATOM 639 OE2 GLU A 39 6.692 -4.796 2.581 1.00 0.00 O ATOM 0 H GLU A 39 11.201 -8.310 2.387 1.00 0.00 H new ATOM 0 HA GLU A 39 10.090 -6.266 4.043 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.166 -6.827 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.799 -8.455 2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.747 -7.261 2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.253 -7.455 4.095 1.00 0.00 H new ATOM 646 N ALA A 40 9.663 -9.415 4.948 1.00 0.00 N ATOM 647 CA ALA A 40 9.233 -10.284 6.057 1.00 0.00 C ATOM 648 C ALA A 40 9.860 -9.873 7.383 1.00 0.00 C ATOM 649 O ALA A 40 9.197 -9.898 8.426 1.00 0.00 O ATOM 650 CB ALA A 40 9.530 -11.755 5.761 1.00 0.00 C ATOM 0 H ALA A 40 10.055 -9.915 4.150 1.00 0.00 H new ATOM 0 HA ALA A 40 8.154 -10.161 6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 40 9.200 -12.369 6.599 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.000 -12.059 4.858 1.00 0.00 H new ATOM 0 HB3 ALA A 40 10.602 -11.887 5.614 1.00 0.00 H new ATOM 656 N GLU A 41 11.123 -9.491 7.350 1.00 0.00 N ATOM 657 CA GLU A 41 11.803 -9.086 8.562 1.00 0.00 C ATOM 658 C GLU A 41 11.603 -7.599 8.836 1.00 0.00 C ATOM 659 O GLU A 41 11.494 -7.188 9.989 1.00 0.00 O ATOM 660 CB GLU A 41 13.286 -9.440 8.501 1.00 0.00 C ATOM 661 CG GLU A 41 13.534 -10.921 8.268 1.00 0.00 C ATOM 662 CD GLU A 41 14.962 -11.331 8.533 1.00 0.00 C ATOM 663 OE1 GLU A 41 15.745 -11.440 7.567 1.00 0.00 O ATOM 664 OE2 GLU A 41 15.301 -11.565 9.708 1.00 0.00 O ATOM 0 H GLU A 41 11.693 -9.453 6.505 1.00 0.00 H new ATOM 0 HA GLU A 41 11.361 -9.637 9.392 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.758 -8.868 7.702 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.764 -9.139 9.433 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.871 -11.500 8.911 1.00 0.00 H new ATOM 0 HG3 GLU A 41 13.276 -11.169 7.238 1.00 0.00 H new ATOM 671 N ARG A 42 11.525 -6.803 7.771 1.00 0.00 N ATOM 672 CA ARG A 42 11.327 -5.351 7.904 1.00 0.00 C ATOM 673 C ARG A 42 9.981 -5.049 8.548 1.00 0.00 C ATOM 674 O ARG A 42 9.892 -4.236 9.462 1.00 0.00 O ATOM 675 CB ARG A 42 11.413 -4.640 6.538 1.00 0.00 C ATOM 676 CG ARG A 42 11.261 -3.126 6.621 1.00 0.00 C ATOM 677 CD ARG A 42 11.235 -2.486 5.237 1.00 0.00 C ATOM 678 NE ARG A 42 10.031 -2.847 4.473 1.00 0.00 N ATOM 679 CZ ARG A 42 9.514 -2.106 3.485 1.00 0.00 C ATOM 680 NH1 ARG A 42 10.099 -0.970 3.120 1.00 0.00 N ATOM 681 NH2 ARG A 42 8.416 -2.506 2.863 1.00 0.00 N ATOM 0 H ARG A 42 11.595 -7.132 6.808 1.00 0.00 H new ATOM 0 HA ARG A 42 12.127 -4.974 8.541 1.00 0.00 H new ATOM 0 HB2 ARG A 42 12.372 -4.875 6.077 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.638 -5.038 5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.342 -2.881 7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 42 12.085 -2.709 7.200 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.285 -1.402 5.340 1.00 0.00 H new ATOM 0 HD3 ARG A 42 12.120 -2.794 4.681 1.00 0.00 H new ATOM 0 HE ARG A 42 9.559 -3.719 4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.947 -0.658 3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.700 -0.410 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.964 -3.379 3.137 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.022 -1.942 2.110 1.00 0.00 H new ATOM 695 N LYS A 43 8.944 -5.724 8.069 1.00 0.00 N ATOM 696 CA LYS A 43 7.583 -5.512 8.567 1.00 0.00 C ATOM 697 C LYS A 43 7.505 -5.743 10.074 1.00 0.00 C ATOM 698 O LYS A 43 7.010 -4.899 10.806 1.00 0.00 O ATOM 699 CB LYS A 43 6.580 -6.414 7.822 1.00 0.00 C ATOM 700 CG LYS A 43 5.122 -6.188 8.208 1.00 0.00 C ATOM 701 CD LYS A 43 4.178 -6.982 7.309 1.00 0.00 C ATOM 702 CE LYS A 43 4.201 -6.460 5.875 1.00 0.00 C ATOM 703 NZ LYS A 43 3.383 -7.297 4.959 1.00 0.00 N ATOM 0 H LYS A 43 9.016 -6.427 7.333 1.00 0.00 H new ATOM 0 HA LYS A 43 7.315 -4.473 8.374 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.689 -6.250 6.750 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.836 -7.456 8.012 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.970 -6.481 9.247 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.886 -5.126 8.138 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.463 -8.034 7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.163 -6.923 7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.829 -5.435 5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.230 -6.432 5.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.428 -6.905 3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.752 -8.269 4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.395 -7.304 5.284 1.00 0.00 H new ATOM 717 N ALA A 44 8.024 -6.875 10.528 1.00 0.00 N ATOM 718 CA ALA A 44 7.994 -7.215 11.960 1.00 0.00 C ATOM 719 C ALA A 44 8.892 -6.287 12.773 1.00 0.00 C ATOM 720 O ALA A 44 8.512 -5.816 13.847 1.00 0.00 O ATOM 721 CB ALA A 44 8.406 -8.668 12.185 1.00 0.00 C ATOM 0 H ALA A 44 8.470 -7.576 9.936 1.00 0.00 H new ATOM 0 HA ALA A 44 6.967 -7.084 12.302 1.00 0.00 H new ATOM 0 HB1 ALA A 44 8.376 -8.894 13.251 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.719 -9.327 11.655 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.418 -8.821 11.810 1.00 0.00 H new ATOM 727 N LEU A 45 10.078 -6.019 12.248 1.00 0.00 N ATOM 728 CA LEU A 45 11.059 -5.178 12.930 1.00 0.00 C ATOM 729 C LEU A 45 10.560 -3.743 13.073 1.00 0.00 C ATOM 730 O LEU A 45 10.816 -3.087 14.084 1.00 0.00 O ATOM 731 CB LEU A 45 12.388 -5.200 12.160 1.00 0.00 C ATOM 732 CG LEU A 45 13.550 -4.423 12.783 1.00 0.00 C ATOM 733 CD1 LEU A 45 14.010 -5.085 14.068 1.00 0.00 C ATOM 734 CD2 LEU A 45 14.702 -4.315 11.795 1.00 0.00 C ATOM 0 H LEU A 45 10.389 -6.374 11.344 1.00 0.00 H new ATOM 0 HA LEU A 45 11.212 -5.580 13.932 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.697 -6.239 12.041 1.00 0.00 H new ATOM 0 HB3 LEU A 45 12.210 -4.804 11.160 1.00 0.00 H new ATOM 0 HG LEU A 45 13.203 -3.418 13.024 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.837 -4.517 14.494 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.184 -5.113 14.779 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.340 -6.102 13.855 1.00 0.00 H new ATOM 0 HD21 LEU A 45 15.522 -3.760 12.251 1.00 0.00 H new ATOM 0 HD22 LEU A 45 15.045 -5.314 11.526 1.00 0.00 H new ATOM 0 HD23 LEU A 45 14.365 -3.794 10.899 1.00 0.00 H new ATOM 746 N GLU A 46 9.839 -3.275 12.073 1.00 0.00 N ATOM 747 CA GLU A 46 9.345 -1.901 12.060 1.00 0.00 C ATOM 748 C GLU A 46 8.001 -1.805 12.798 1.00 0.00 C ATOM 749 O GLU A 46 7.674 -0.772 13.386 1.00 0.00 O ATOM 750 CB GLU A 46 9.206 -1.401 10.599 1.00 0.00 C ATOM 751 CG GLU A 46 9.434 0.094 10.401 1.00 0.00 C ATOM 752 CD GLU A 46 8.395 0.954 11.071 1.00 0.00 C ATOM 753 OE1 GLU A 46 7.246 0.997 10.583 1.00 0.00 O ATOM 754 OE2 GLU A 46 8.722 1.607 12.083 1.00 0.00 O ATOM 0 H GLU A 46 9.578 -3.824 11.254 1.00 0.00 H new ATOM 0 HA GLU A 46 10.062 -1.264 12.579 1.00 0.00 H new ATOM 0 HB2 GLU A 46 9.915 -1.946 9.976 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.208 -1.651 10.239 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.418 0.358 10.789 1.00 0.00 H new ATOM 0 HG3 GLU A 46 9.443 0.314 9.333 1.00 0.00 H new ATOM 761 N ASP A 47 7.239 -2.889 12.777 1.00 0.00 N ATOM 762 CA ASP A 47 5.918 -2.895 13.423 1.00 0.00 C ATOM 763 C ASP A 47 6.036 -2.745 14.930 1.00 0.00 C ATOM 764 O ASP A 47 5.291 -1.976 15.544 1.00 0.00 O ATOM 765 CB ASP A 47 5.108 -4.153 13.083 1.00 0.00 C ATOM 766 CG ASP A 47 3.691 -4.081 13.633 1.00 0.00 C ATOM 767 OD1 ASP A 47 3.290 -4.980 14.391 1.00 0.00 O ATOM 768 OD2 ASP A 47 2.968 -3.112 13.309 1.00 0.00 O ATOM 0 H ASP A 47 7.500 -3.767 12.329 1.00 0.00 H new ATOM 0 HA ASP A 47 5.380 -2.034 13.025 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.071 -4.280 12.001 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.611 -5.030 13.490 1.00 0.00 H new