USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 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= -0.114 K(o=-0.11,f=-4.5!) USER MOD Single : A 37 LYS NZ :NH3+ 176:sc= -0.0676 (180deg=-0.143) USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.111) USER MOD Single : A 43 LYS NZ :NH3+ -124:sc= 0.0428 (180deg=-0.00202) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 13.339 -16.081 -6.221 1.00 0.00 N ATOM 547 CA ASP A 34 14.445 -16.326 -5.288 1.00 0.00 C ATOM 548 C ASP A 34 13.946 -16.229 -3.858 1.00 0.00 C ATOM 549 O ASP A 34 14.185 -17.116 -3.040 1.00 0.00 O ATOM 550 CB ASP A 34 15.609 -15.343 -5.511 1.00 0.00 C ATOM 551 CG ASP A 34 16.750 -15.561 -4.531 1.00 0.00 C ATOM 552 OD1 ASP A 34 17.606 -16.429 -4.796 1.00 0.00 O ATOM 553 OD2 ASP A 34 16.802 -14.851 -3.497 1.00 0.00 O ATOM 0 HA ASP A 34 14.823 -17.331 -5.475 1.00 0.00 H new ATOM 0 HB2 ASP A 34 15.983 -15.452 -6.529 1.00 0.00 H new ATOM 0 HB3 ASP A 34 15.241 -14.321 -5.414 1.00 0.00 H new ATOM 558 N HIS A 35 13.217 -15.159 -3.575 1.00 0.00 N ATOM 559 CA HIS A 35 12.663 -14.933 -2.234 1.00 0.00 C ATOM 560 C HIS A 35 11.656 -16.031 -1.885 1.00 0.00 C ATOM 561 O HIS A 35 11.405 -16.304 -0.716 1.00 0.00 O ATOM 562 CB HIS A 35 11.996 -13.541 -2.142 1.00 0.00 C ATOM 563 CG HIS A 35 11.654 -13.110 -0.742 1.00 0.00 C ATOM 564 ND1 HIS A 35 12.469 -12.292 0.009 1.00 0.00 N ATOM 565 CD2 HIS A 35 10.578 -13.372 0.035 1.00 0.00 C ATOM 566 CE1 HIS A 35 11.912 -12.073 1.183 1.00 0.00 C ATOM 567 NE2 HIS A 35 10.764 -12.715 1.227 1.00 0.00 N ATOM 0 H HIS A 35 12.991 -14.430 -4.251 1.00 0.00 H new ATOM 0 HA HIS A 35 13.482 -14.966 -1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.663 -12.801 -2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.085 -13.547 -2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.730 -13.984 -0.232 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.328 -11.468 1.976 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.118 -12.723 2.017 1.00 0.00 H new ATOM 575 N ASP A 36 11.089 -16.649 -2.916 1.00 0.00 N ATOM 576 CA ASP A 36 10.121 -17.745 -2.748 1.00 0.00 C ATOM 577 C ASP A 36 10.683 -18.876 -1.898 1.00 0.00 C ATOM 578 O ASP A 36 10.106 -19.230 -0.868 1.00 0.00 O ATOM 579 CB ASP A 36 9.658 -18.296 -4.111 1.00 0.00 C ATOM 580 CG ASP A 36 8.849 -19.569 -3.978 1.00 0.00 C ATOM 581 OD1 ASP A 36 7.650 -19.480 -3.666 1.00 0.00 O ATOM 582 OD2 ASP A 36 9.418 -20.664 -4.189 1.00 0.00 O ATOM 0 H ASP A 36 11.281 -16.411 -3.889 1.00 0.00 H new ATOM 0 HA ASP A 36 9.261 -17.324 -2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.059 -17.541 -4.620 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.530 -18.487 -4.737 1.00 0.00 H new ATOM 587 N LYS A 37 11.816 -19.425 -2.317 1.00 0.00 N ATOM 588 CA LYS A 37 12.432 -20.541 -1.596 1.00 0.00 C ATOM 589 C LYS A 37 12.945 -20.085 -0.240 1.00 0.00 C ATOM 590 O LYS A 37 12.743 -20.759 0.771 1.00 0.00 O ATOM 591 CB LYS A 37 13.580 -21.173 -2.415 1.00 0.00 C ATOM 592 CG LYS A 37 14.311 -22.291 -1.683 1.00 0.00 C ATOM 593 CD LYS A 37 15.404 -22.904 -2.546 1.00 0.00 C ATOM 594 CE LYS A 37 16.238 -23.907 -1.758 1.00 0.00 C ATOM 595 NZ LYS A 37 15.410 -24.998 -1.183 1.00 0.00 N ATOM 0 H LYS A 37 12.327 -19.121 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 37 11.665 -21.300 -1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 37 13.176 -21.565 -3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 37 14.296 -20.395 -2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 37 14.748 -21.900 -0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.599 -23.064 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 37 14.955 -23.399 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 37 16.050 -22.115 -2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 37 16.999 -24.336 -2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 37 16.762 -23.389 -0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 16.027 -25.692 -0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.745 -24.600 -0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.877 -25.467 -1.943 1.00 0.00 H new ATOM 609 N LYS A 38 13.587 -18.929 -0.226 1.00 0.00 N ATOM 610 CA LYS A 38 14.151 -18.376 1.005 1.00 0.00 C ATOM 611 C LYS A 38 13.083 -18.147 2.064 1.00 0.00 C ATOM 612 O LYS A 38 13.247 -18.550 3.209 1.00 0.00 O ATOM 613 CB LYS A 38 14.909 -17.069 0.746 1.00 0.00 C ATOM 614 CG LYS A 38 16.321 -17.241 0.189 1.00 0.00 C ATOM 615 CD LYS A 38 16.337 -17.939 -1.159 1.00 0.00 C ATOM 616 CE LYS A 38 17.698 -17.829 -1.825 1.00 0.00 C ATOM 617 NZ LYS A 38 18.778 -18.371 -0.971 1.00 0.00 N ATOM 0 H LYS A 38 13.734 -18.350 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 38 14.856 -19.119 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 38 14.331 -16.463 0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.969 -16.510 1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.791 -16.262 0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.920 -17.814 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.078 -18.990 -1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.577 -17.501 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.682 -18.366 -2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.906 -16.784 -2.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.654 -18.450 -1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.936 -17.734 -0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.505 -19.311 -0.621 1.00 0.00 H new ATOM 631 N GLU A 39 11.984 -17.520 1.672 1.00 0.00 N ATOM 632 CA GLU A 39 10.913 -17.206 2.621 1.00 0.00 C ATOM 633 C GLU A 39 10.193 -18.472 3.044 1.00 0.00 C ATOM 634 O GLU A 39 9.764 -18.600 4.192 1.00 0.00 O ATOM 635 CB GLU A 39 9.904 -16.217 2.022 1.00 0.00 C ATOM 636 CG GLU A 39 8.998 -15.576 3.056 1.00 0.00 C ATOM 637 CD GLU A 39 9.754 -14.642 3.973 1.00 0.00 C ATOM 638 OE1 GLU A 39 9.905 -13.455 3.616 1.00 0.00 O ATOM 639 OE2 GLU A 39 10.215 -15.083 5.045 1.00 0.00 O ATOM 0 H GLU A 39 11.806 -17.219 0.714 1.00 0.00 H new ATOM 0 HA GLU A 39 11.374 -16.741 3.493 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.446 -15.435 1.490 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.291 -16.737 1.286 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.205 -15.024 2.551 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.517 -16.354 3.648 1.00 0.00 H new ATOM 646 N ALA A 40 10.066 -19.408 2.114 1.00 0.00 N ATOM 647 CA ALA A 40 9.396 -20.674 2.389 1.00 0.00 C ATOM 648 C ALA A 40 10.089 -21.411 3.521 1.00 0.00 C ATOM 649 O ALA A 40 9.448 -21.821 4.491 1.00 0.00 O ATOM 650 CB ALA A 40 9.340 -21.554 1.139 1.00 0.00 C ATOM 0 H ALA A 40 10.418 -19.316 1.161 1.00 0.00 H new ATOM 0 HA ALA A 40 8.373 -20.450 2.692 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.835 -22.490 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.792 -21.035 0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 40 10.353 -21.765 0.797 1.00 0.00 H new ATOM 656 N GLU A 41 11.400 -21.557 3.399 1.00 0.00 N ATOM 657 CA GLU A 41 12.192 -22.253 4.404 1.00 0.00 C ATOM 658 C GLU A 41 12.383 -21.390 5.649 1.00 0.00 C ATOM 659 O GLU A 41 12.551 -21.910 6.758 1.00 0.00 O ATOM 660 CB GLU A 41 13.548 -22.659 3.829 1.00 0.00 C ATOM 661 CG GLU A 41 13.448 -23.527 2.587 1.00 0.00 C ATOM 662 CD GLU A 41 14.797 -23.951 2.059 1.00 0.00 C ATOM 663 OE1 GLU A 41 15.421 -23.175 1.307 1.00 0.00 O ATOM 664 OE2 GLU A 41 15.242 -25.070 2.382 1.00 0.00 O ATOM 0 H GLU A 41 11.940 -21.201 2.610 1.00 0.00 H new ATOM 0 HA GLU A 41 11.649 -23.153 4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.115 -21.760 3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.111 -23.196 4.593 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.857 -24.414 2.816 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.914 -22.981 1.810 1.00 0.00 H new ATOM 671 N ARG A 42 12.360 -20.076 5.467 1.00 0.00 N ATOM 672 CA ARG A 42 12.525 -19.151 6.587 1.00 0.00 C ATOM 673 C ARG A 42 11.315 -19.201 7.509 1.00 0.00 C ATOM 674 O ARG A 42 11.458 -19.374 8.724 1.00 0.00 O ATOM 675 CB ARG A 42 12.790 -17.709 6.105 1.00 0.00 C ATOM 676 CG ARG A 42 13.043 -16.727 7.236 1.00 0.00 C ATOM 677 CD ARG A 42 13.701 -15.449 6.733 1.00 0.00 C ATOM 678 NE ARG A 42 12.838 -14.669 5.838 1.00 0.00 N ATOM 679 CZ ARG A 42 13.195 -13.497 5.299 1.00 0.00 C ATOM 680 NH1 ARG A 42 14.413 -13.010 5.511 1.00 0.00 N ATOM 681 NH2 ARG A 42 12.344 -12.823 4.544 1.00 0.00 N ATOM 0 H ARG A 42 12.230 -19.626 4.561 1.00 0.00 H new ATOM 0 HA ARG A 42 13.402 -19.471 7.150 1.00 0.00 H new ATOM 0 HB2 ARG A 42 13.651 -17.711 5.437 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.935 -17.367 5.522 1.00 0.00 H new ATOM 0 HG2 ARG A 42 12.100 -16.483 7.725 1.00 0.00 H new ATOM 0 HG3 ARG A 42 13.680 -17.193 7.988 1.00 0.00 H new ATOM 0 HD2 ARG A 42 13.981 -14.832 7.587 1.00 0.00 H new ATOM 0 HD3 ARG A 42 14.622 -15.704 6.208 1.00 0.00 H new ATOM 0 HE ARG A 42 11.915 -15.041 5.614 1.00 0.00 H new ATOM 0 HH11 ARG A 42 15.077 -13.529 6.085 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.684 -12.117 5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.411 -13.196 4.370 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.621 -11.930 4.136 1.00 0.00 H new ATOM 695 N LYS A 43 10.124 -19.075 6.940 1.00 0.00 N ATOM 696 CA LYS A 43 8.909 -19.136 7.741 1.00 0.00 C ATOM 697 C LYS A 43 8.675 -20.536 8.275 1.00 0.00 C ATOM 698 O LYS A 43 8.039 -20.707 9.301 1.00 0.00 O ATOM 699 CB LYS A 43 7.680 -18.653 6.968 1.00 0.00 C ATOM 700 CG LYS A 43 7.666 -17.156 6.679 1.00 0.00 C ATOM 701 CD LYS A 43 7.848 -16.320 7.952 1.00 0.00 C ATOM 702 CE LYS A 43 6.838 -16.684 9.046 1.00 0.00 C ATOM 703 NZ LYS A 43 5.431 -16.472 8.622 1.00 0.00 N ATOM 0 H LYS A 43 9.973 -18.932 5.941 1.00 0.00 H new ATOM 0 HA LYS A 43 9.057 -18.459 8.582 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.625 -19.194 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.785 -18.910 7.535 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.460 -16.916 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.723 -16.888 6.202 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.859 -16.462 8.334 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.746 -15.263 7.706 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.975 -17.728 9.328 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.039 -16.085 9.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.958 -15.834 9.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.415 -16.048 7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.933 -17.385 8.602 1.00 0.00 H new ATOM 717 N ALA A 44 9.195 -21.534 7.574 1.00 0.00 N ATOM 718 CA ALA A 44 9.069 -22.921 8.028 1.00 0.00 C ATOM 719 C ALA A 44 9.698 -23.087 9.408 1.00 0.00 C ATOM 720 O ALA A 44 9.096 -23.662 10.311 1.00 0.00 O ATOM 721 CB ALA A 44 9.702 -23.889 7.030 1.00 0.00 C ATOM 0 H ALA A 44 9.704 -21.417 6.698 1.00 0.00 H new ATOM 0 HA ALA A 44 8.007 -23.159 8.096 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.593 -24.910 7.394 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.205 -23.793 6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 44 10.761 -23.655 6.918 1.00 0.00 H new ATOM 727 N LEU A 45 10.898 -22.545 9.569 1.00 0.00 N ATOM 728 CA LEU A 45 11.607 -22.608 10.844 1.00 0.00 C ATOM 729 C LEU A 45 10.921 -21.719 11.879 1.00 0.00 C ATOM 730 O LEU A 45 10.869 -22.046 13.066 1.00 0.00 O ATOM 731 CB LEU A 45 13.067 -22.163 10.660 1.00 0.00 C ATOM 732 CG LEU A 45 13.929 -22.147 11.926 1.00 0.00 C ATOM 733 CD1 LEU A 45 14.094 -23.548 12.491 1.00 0.00 C ATOM 734 CD2 LEU A 45 15.283 -21.522 11.640 1.00 0.00 C ATOM 0 H LEU A 45 11.404 -22.055 8.831 1.00 0.00 H new ATOM 0 HA LEU A 45 11.590 -23.638 11.199 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.538 -22.823 9.932 1.00 0.00 H new ATOM 0 HB3 LEU A 45 13.069 -21.161 10.230 1.00 0.00 H new ATOM 0 HG LEU A 45 13.420 -21.541 12.675 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.710 -23.508 13.389 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.115 -23.957 12.740 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.575 -24.185 11.749 1.00 0.00 H new ATOM 0 HD21 LEU A 45 15.882 -21.519 12.551 1.00 0.00 H new ATOM 0 HD22 LEU A 45 15.795 -22.100 10.871 1.00 0.00 H new ATOM 0 HD23 LEU A 45 15.145 -20.498 11.293 1.00 0.00 H new ATOM 746 N GLU A 46 10.384 -20.610 11.413 1.00 0.00 N ATOM 747 CA GLU A 46 9.720 -19.640 12.283 1.00 0.00 C ATOM 748 C GLU A 46 8.380 -20.175 12.809 1.00 0.00 C ATOM 749 O GLU A 46 8.098 -20.106 14.003 1.00 0.00 O ATOM 750 CB GLU A 46 9.512 -18.303 11.537 1.00 0.00 C ATOM 751 CG GLU A 46 8.830 -17.222 12.360 1.00 0.00 C ATOM 752 CD GLU A 46 9.539 -16.944 13.665 1.00 0.00 C ATOM 753 OE1 GLU A 46 10.666 -16.410 13.636 1.00 0.00 O ATOM 754 OE2 GLU A 46 8.967 -17.255 14.731 1.00 0.00 O ATOM 0 H GLU A 46 10.391 -20.349 10.427 1.00 0.00 H new ATOM 0 HA GLU A 46 10.367 -19.469 13.143 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.482 -17.932 11.205 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.919 -18.489 10.642 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.781 -16.303 11.775 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.803 -17.523 12.567 1.00 0.00 H new ATOM 761 N ASP A 47 7.572 -20.720 11.921 1.00 0.00 N ATOM 762 CA ASP A 47 6.241 -21.201 12.300 1.00 0.00 C ATOM 763 C ASP A 47 6.279 -22.520 13.049 1.00 0.00 C ATOM 764 O ASP A 47 5.534 -22.709 14.011 1.00 0.00 O ATOM 765 CB ASP A 47 5.292 -21.276 11.099 1.00 0.00 C ATOM 766 CG ASP A 47 4.768 -19.909 10.709 1.00 0.00 C ATOM 767 OD1 ASP A 47 4.038 -19.303 11.523 1.00 0.00 O ATOM 768 OD2 ASP A 47 5.073 -19.431 9.603 1.00 0.00 O ATOM 0 H ASP A 47 7.804 -20.844 10.936 1.00 0.00 H new ATOM 0 HA ASP A 47 5.845 -20.457 12.992 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.813 -21.721 10.251 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.455 -21.932 11.338 1.00 0.00 H new