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= 0.572 K(o=0.57,f=-3.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.122) USER MOD Single : A 43 LYS NZ :NH3+ -162:sc= 1.14 (180deg=0.666) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 13.970 -15.857 -3.335 1.00 0.00 N ATOM 547 CA ASP A 34 15.117 -15.349 -2.580 1.00 0.00 C ATOM 548 C ASP A 34 14.672 -14.297 -1.580 1.00 0.00 C ATOM 549 O ASP A 34 15.061 -14.328 -0.413 1.00 0.00 O ATOM 550 CB ASP A 34 16.172 -14.750 -3.516 1.00 0.00 C ATOM 551 CG ASP A 34 16.820 -15.774 -4.408 1.00 0.00 C ATOM 552 OD1 ASP A 34 17.988 -16.124 -4.158 1.00 0.00 O ATOM 553 OD2 ASP A 34 16.169 -16.225 -5.368 1.00 0.00 O ATOM 0 HA ASP A 34 15.560 -16.190 -2.046 1.00 0.00 H new ATOM 0 HB2 ASP A 34 15.707 -13.982 -4.133 1.00 0.00 H new ATOM 0 HB3 ASP A 34 16.940 -14.258 -2.920 1.00 0.00 H new ATOM 558 N HIS A 35 13.849 -13.369 -2.050 1.00 0.00 N ATOM 559 CA HIS A 35 13.316 -12.302 -1.204 1.00 0.00 C ATOM 560 C HIS A 35 12.272 -12.868 -0.252 1.00 0.00 C ATOM 561 O HIS A 35 12.217 -12.491 0.922 1.00 0.00 O ATOM 562 CB HIS A 35 12.707 -11.172 -2.071 1.00 0.00 C ATOM 563 CG HIS A 35 12.084 -10.043 -1.291 1.00 0.00 C ATOM 564 ND1 HIS A 35 11.006 -9.324 -1.756 1.00 0.00 N ATOM 565 CD2 HIS A 35 12.394 -9.509 -0.084 1.00 0.00 C ATOM 566 CE1 HIS A 35 10.679 -8.400 -0.870 1.00 0.00 C ATOM 567 NE2 HIS A 35 11.504 -8.493 0.155 1.00 0.00 N ATOM 0 H HIS A 35 13.533 -13.331 -3.019 1.00 0.00 H new ATOM 0 HA HIS A 35 14.132 -11.877 -0.619 1.00 0.00 H new ATOM 0 HB2 HIS A 35 13.488 -10.764 -2.712 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.950 -11.604 -2.726 1.00 0.00 H new ATOM 0 HD2 HIS A 35 13.194 -9.825 0.569 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.872 -7.689 -0.968 1.00 0.00 H new ATOM 0 HE2 HIS A 35 11.483 -7.906 0.989 1.00 0.00 H new ATOM 575 N ASP A 36 11.463 -13.782 -0.769 1.00 0.00 N ATOM 576 CA ASP A 36 10.399 -14.429 0.013 1.00 0.00 C ATOM 577 C ASP A 36 10.948 -15.077 1.275 1.00 0.00 C ATOM 578 O ASP A 36 10.561 -14.710 2.381 1.00 0.00 O ATOM 579 CB ASP A 36 9.645 -15.473 -0.841 1.00 0.00 C ATOM 580 CG ASP A 36 8.631 -16.275 -0.046 1.00 0.00 C ATOM 581 OD1 ASP A 36 7.466 -15.861 0.020 1.00 0.00 O ATOM 582 OD2 ASP A 36 9.002 -17.344 0.481 1.00 0.00 O ATOM 0 H ASP A 36 11.518 -14.100 -1.737 1.00 0.00 H new ATOM 0 HA ASP A 36 9.697 -13.651 0.313 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.135 -14.964 -1.659 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.367 -16.155 -1.290 1.00 0.00 H new ATOM 587 N LYS A 37 11.891 -15.998 1.110 1.00 0.00 N ATOM 588 CA LYS A 37 12.440 -16.727 2.253 1.00 0.00 C ATOM 589 C LYS A 37 13.260 -15.808 3.147 1.00 0.00 C ATOM 590 O LYS A 37 13.339 -16.014 4.362 1.00 0.00 O ATOM 591 CB LYS A 37 13.300 -17.919 1.800 1.00 0.00 C ATOM 592 CG LYS A 37 13.698 -18.842 2.945 1.00 0.00 C ATOM 593 CD LYS A 37 14.616 -19.964 2.487 1.00 0.00 C ATOM 594 CE LYS A 37 15.976 -19.437 2.063 1.00 0.00 C ATOM 595 NZ LYS A 37 16.910 -20.536 1.716 1.00 0.00 N ATOM 0 H LYS A 37 12.289 -16.257 0.207 1.00 0.00 H new ATOM 0 HA LYS A 37 11.595 -17.110 2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.750 -18.493 1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 37 14.201 -17.545 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 37 14.197 -18.261 3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.801 -19.269 3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 37 14.741 -20.685 3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 37 14.155 -20.495 1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 37 15.858 -18.776 1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 37 16.402 -18.839 2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 17.827 -20.136 1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.043 -21.153 2.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 16.516 -21.091 0.930 1.00 0.00 H new ATOM 609 N LYS A 38 13.863 -14.787 2.544 1.00 0.00 N ATOM 610 CA LYS A 38 14.705 -13.841 3.282 1.00 0.00 C ATOM 611 C LYS A 38 13.899 -13.148 4.378 1.00 0.00 C ATOM 612 O LYS A 38 14.345 -13.055 5.528 1.00 0.00 O ATOM 613 CB LYS A 38 15.339 -12.807 2.334 1.00 0.00 C ATOM 614 CG LYS A 38 16.430 -11.973 2.970 1.00 0.00 C ATOM 615 CD LYS A 38 17.046 -11.021 1.961 1.00 0.00 C ATOM 616 CE LYS A 38 18.259 -10.311 2.535 1.00 0.00 C ATOM 617 NZ LYS A 38 17.923 -9.538 3.752 1.00 0.00 N ATOM 0 H LYS A 38 13.786 -14.591 1.546 1.00 0.00 H new ATOM 0 HA LYS A 38 15.513 -14.403 3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 38 15.752 -13.327 1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.558 -12.143 1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.019 -11.407 3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 38 17.202 -12.627 3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 38 17.336 -11.574 1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 38 16.304 -10.285 1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 38 19.030 -11.044 2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 38 18.677 -9.641 1.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.730 -8.937 4.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.092 -8.941 3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.711 -10.193 4.532 1.00 0.00 H new ATOM 631 N GLU A 39 12.715 -12.668 4.024 1.00 0.00 N ATOM 632 CA GLU A 39 11.847 -12.042 5.006 1.00 0.00 C ATOM 633 C GLU A 39 11.085 -13.082 5.809 1.00 0.00 C ATOM 634 O GLU A 39 11.062 -13.017 7.019 1.00 0.00 O ATOM 635 CB GLU A 39 10.859 -11.039 4.375 1.00 0.00 C ATOM 636 CG GLU A 39 11.476 -9.694 4.016 1.00 0.00 C ATOM 637 CD GLU A 39 10.429 -8.644 3.667 1.00 0.00 C ATOM 638 OE1 GLU A 39 10.495 -8.075 2.552 1.00 0.00 O ATOM 639 OE2 GLU A 39 9.535 -8.382 4.506 1.00 0.00 O ATOM 0 H GLU A 39 12.339 -12.700 3.076 1.00 0.00 H new ATOM 0 HA GLU A 39 12.501 -11.483 5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.434 -11.483 3.475 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.034 -10.874 5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.076 -9.339 4.853 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.152 -9.823 3.171 1.00 0.00 H new ATOM 646 N ALA A 40 10.515 -14.064 5.118 1.00 0.00 N ATOM 647 CA ALA A 40 9.646 -15.090 5.744 1.00 0.00 C ATOM 648 C ALA A 40 10.211 -15.663 7.049 1.00 0.00 C ATOM 649 O ALA A 40 9.558 -15.590 8.098 1.00 0.00 O ATOM 650 CB ALA A 40 9.361 -16.231 4.765 1.00 0.00 C ATOM 0 H ALA A 40 10.633 -14.183 4.112 1.00 0.00 H new ATOM 0 HA ALA A 40 8.720 -14.574 5.998 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.722 -16.972 5.246 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.858 -15.836 3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 40 10.300 -16.699 4.469 1.00 0.00 H new ATOM 656 N GLU A 41 11.418 -16.212 6.987 1.00 0.00 N ATOM 657 CA GLU A 41 12.026 -16.875 8.149 1.00 0.00 C ATOM 658 C GLU A 41 12.231 -15.933 9.337 1.00 0.00 C ATOM 659 O GLU A 41 11.991 -16.310 10.477 1.00 0.00 O ATOM 660 CB GLU A 41 13.354 -17.534 7.773 1.00 0.00 C ATOM 661 CG GLU A 41 13.224 -18.639 6.739 1.00 0.00 C ATOM 662 CD GLU A 41 14.493 -19.451 6.602 1.00 0.00 C ATOM 663 OE1 GLU A 41 15.378 -19.060 5.813 1.00 0.00 O ATOM 664 OE2 GLU A 41 14.616 -20.489 7.289 1.00 0.00 O ATOM 0 H GLU A 41 11.999 -16.215 6.149 1.00 0.00 H new ATOM 0 HA GLU A 41 11.317 -17.641 8.462 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.031 -16.770 7.391 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.812 -17.945 8.673 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.402 -19.298 7.017 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.969 -18.202 5.774 1.00 0.00 H new ATOM 671 N ARG A 42 12.653 -14.714 9.066 1.00 0.00 N ATOM 672 CA ARG A 42 12.960 -13.761 10.140 1.00 0.00 C ATOM 673 C ARG A 42 11.729 -12.956 10.565 1.00 0.00 C ATOM 674 O ARG A 42 11.526 -12.691 11.751 1.00 0.00 O ATOM 675 CB ARG A 42 14.086 -12.806 9.707 1.00 0.00 C ATOM 676 CG ARG A 42 14.492 -11.811 10.778 1.00 0.00 C ATOM 677 CD ARG A 42 15.577 -10.873 10.282 1.00 0.00 C ATOM 678 NE ARG A 42 16.828 -11.578 9.989 1.00 0.00 N ATOM 679 CZ ARG A 42 17.970 -10.968 9.676 1.00 0.00 C ATOM 680 NH1 ARG A 42 18.018 -9.642 9.596 1.00 0.00 N ATOM 681 NH2 ARG A 42 19.065 -11.682 9.444 1.00 0.00 N ATOM 0 H ARG A 42 12.794 -14.352 8.123 1.00 0.00 H new ATOM 0 HA ARG A 42 13.289 -14.343 11.001 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.958 -13.394 9.421 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.765 -12.260 8.820 1.00 0.00 H new ATOM 0 HG2 ARG A 42 13.622 -11.232 11.087 1.00 0.00 H new ATOM 0 HG3 ARG A 42 14.847 -12.347 11.658 1.00 0.00 H new ATOM 0 HD2 ARG A 42 15.231 -10.363 9.383 1.00 0.00 H new ATOM 0 HD3 ARG A 42 15.762 -10.105 11.033 1.00 0.00 H new ATOM 0 HE ARG A 42 16.824 -12.597 10.027 1.00 0.00 H new ATOM 0 HH11 ARG A 42 17.179 -9.090 9.774 1.00 0.00 H new ATOM 0 HH12 ARG A 42 18.894 -9.177 9.356 1.00 0.00 H new ATOM 0 HH21 ARG A 42 19.033 -12.700 9.505 1.00 0.00 H new ATOM 0 HH22 ARG A 42 19.938 -11.213 9.204 1.00 0.00 H new ATOM 695 N LYS A 43 10.914 -12.600 9.593 1.00 0.00 N ATOM 696 CA LYS A 43 9.733 -11.743 9.806 1.00 0.00 C ATOM 697 C LYS A 43 8.809 -12.322 10.875 1.00 0.00 C ATOM 698 O LYS A 43 8.523 -11.677 11.888 1.00 0.00 O ATOM 699 CB LYS A 43 8.937 -11.577 8.490 1.00 0.00 C ATOM 700 CG LYS A 43 8.176 -10.276 8.369 1.00 0.00 C ATOM 701 CD LYS A 43 9.126 -9.105 8.160 1.00 0.00 C ATOM 702 CE LYS A 43 8.375 -7.844 7.771 1.00 0.00 C ATOM 703 NZ LYS A 43 7.710 -7.991 6.454 1.00 0.00 N ATOM 0 H LYS A 43 11.040 -12.891 8.624 1.00 0.00 H new ATOM 0 HA LYS A 43 10.096 -10.772 10.142 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.628 -11.657 7.651 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.232 -12.404 8.402 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.478 -10.336 7.534 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.584 -10.112 9.269 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.692 -8.926 9.074 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.848 -9.355 7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.630 -7.614 8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.067 -7.003 7.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.472 -7.051 6.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.351 -8.476 5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.840 -8.550 6.565 1.00 0.00 H new ATOM 717 N ALA A 44 8.377 -13.551 10.659 1.00 0.00 N ATOM 718 CA ALA A 44 7.410 -14.182 11.546 1.00 0.00 C ATOM 719 C ALA A 44 8.057 -14.751 12.809 1.00 0.00 C ATOM 720 O ALA A 44 7.373 -15.002 13.805 1.00 0.00 O ATOM 721 CB ALA A 44 6.622 -15.261 10.809 1.00 0.00 C ATOM 0 H ALA A 44 8.679 -14.134 9.878 1.00 0.00 H new ATOM 0 HA ALA A 44 6.720 -13.402 11.867 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.906 -15.719 11.491 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.089 -14.813 9.970 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.308 -16.023 10.438 1.00 0.00 H new ATOM 727 N LEU A 45 9.361 -14.933 12.781 1.00 0.00 N ATOM 728 CA LEU A 45 10.065 -15.514 13.919 1.00 0.00 C ATOM 729 C LEU A 45 10.423 -14.460 14.956 1.00 0.00 C ATOM 730 O LEU A 45 10.168 -14.638 16.151 1.00 0.00 O ATOM 731 CB LEU A 45 11.332 -16.238 13.460 1.00 0.00 C ATOM 732 CG LEU A 45 12.159 -16.905 14.562 1.00 0.00 C ATOM 733 CD1 LEU A 45 11.394 -18.060 15.193 1.00 0.00 C ATOM 734 CD2 LEU A 45 13.494 -17.380 14.011 1.00 0.00 C ATOM 0 H LEU A 45 9.957 -14.690 11.990 1.00 0.00 H new ATOM 0 HA LEU A 45 9.389 -16.233 14.383 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.049 -17.000 12.734 1.00 0.00 H new ATOM 0 HB3 LEU A 45 11.967 -15.522 12.939 1.00 0.00 H new ATOM 0 HG LEU A 45 12.351 -16.165 15.339 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.003 -18.517 15.973 1.00 0.00 H new ATOM 0 HD12 LEU A 45 10.467 -17.688 15.628 1.00 0.00 H new ATOM 0 HD13 LEU A 45 11.163 -18.804 14.430 1.00 0.00 H new ATOM 0 HD21 LEU A 45 14.069 -17.852 14.808 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.322 -18.101 13.212 1.00 0.00 H new ATOM 0 HD23 LEU A 45 14.049 -16.528 13.618 1.00 0.00 H new ATOM 746 N GLU A 46 11.002 -13.368 14.501 1.00 0.00 N ATOM 747 CA GLU A 46 11.454 -12.321 15.402 1.00 0.00 C ATOM 748 C GLU A 46 10.302 -11.551 16.023 1.00 0.00 C ATOM 749 O GLU A 46 10.308 -11.291 17.223 1.00 0.00 O ATOM 750 CB GLU A 46 12.406 -11.350 14.694 1.00 0.00 C ATOM 751 CG GLU A 46 13.727 -11.976 14.277 1.00 0.00 C ATOM 752 CD GLU A 46 14.499 -12.524 15.456 1.00 0.00 C ATOM 753 OE1 GLU A 46 14.925 -11.726 16.320 1.00 0.00 O ATOM 754 OE2 GLU A 46 14.690 -13.751 15.527 1.00 0.00 O ATOM 0 H GLU A 46 11.172 -13.180 13.513 1.00 0.00 H new ATOM 0 HA GLU A 46 11.991 -12.823 16.207 1.00 0.00 H new ATOM 0 HB2 GLU A 46 11.910 -10.950 13.810 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.607 -10.507 15.355 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.537 -12.779 13.565 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.334 -11.231 13.763 1.00 0.00 H new ATOM 761 N ASP A 47 9.308 -11.200 15.223 1.00 0.00 N ATOM 762 CA ASP A 47 8.228 -10.361 15.730 1.00 0.00 C ATOM 763 C ASP A 47 6.857 -10.787 15.191 1.00 0.00 C ATOM 764 O ASP A 47 5.863 -10.099 15.421 1.00 0.00 O ATOM 765 CB ASP A 47 8.523 -8.892 15.347 1.00 0.00 C ATOM 766 CG ASP A 47 7.563 -7.880 15.955 1.00 0.00 C ATOM 767 OD1 ASP A 47 7.780 -7.473 17.115 1.00 0.00 O ATOM 768 OD2 ASP A 47 6.599 -7.468 15.267 1.00 0.00 O ATOM 0 H ASP A 47 9.224 -11.473 14.244 1.00 0.00 H new ATOM 0 HA ASP A 47 8.185 -10.472 16.814 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.538 -8.645 15.658 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.491 -8.799 14.261 1.00 0.00 H new