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+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -115:sc= 0.711 (180deg=-0.252) USER MOD Single : A 43 LYS NZ :NH3+ -154:sc= -0.154 (180deg=-0.671) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 11.351 -7.131 -1.993 1.00 0.00 N ATOM 547 CA ASP A 34 11.502 -5.719 -1.663 1.00 0.00 C ATOM 548 C ASP A 34 10.145 -5.099 -1.395 1.00 0.00 C ATOM 549 O ASP A 34 9.987 -4.288 -0.484 1.00 0.00 O ATOM 550 CB ASP A 34 12.199 -4.973 -2.802 1.00 0.00 C ATOM 551 CG ASP A 34 13.581 -5.511 -3.091 1.00 0.00 C ATOM 552 OD1 ASP A 34 14.537 -5.102 -2.404 1.00 0.00 O ATOM 553 OD2 ASP A 34 13.720 -6.350 -4.007 1.00 0.00 O ATOM 0 HA ASP A 34 12.116 -5.638 -0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.590 -5.044 -3.703 1.00 0.00 H new ATOM 0 HB3 ASP A 34 12.271 -3.915 -2.548 1.00 0.00 H new ATOM 558 N HIS A 35 9.165 -5.508 -2.188 1.00 0.00 N ATOM 559 CA HIS A 35 7.791 -5.034 -2.030 1.00 0.00 C ATOM 560 C HIS A 35 7.160 -5.720 -0.828 1.00 0.00 C ATOM 561 O HIS A 35 6.493 -5.085 -0.011 1.00 0.00 O ATOM 562 CB HIS A 35 6.967 -5.317 -3.306 1.00 0.00 C ATOM 563 CG HIS A 35 5.537 -4.871 -3.228 1.00 0.00 C ATOM 564 ND1 HIS A 35 4.492 -5.732 -2.965 1.00 0.00 N ATOM 565 CD2 HIS A 35 4.978 -3.652 -3.398 1.00 0.00 C ATOM 566 CE1 HIS A 35 3.355 -5.059 -2.975 1.00 0.00 C ATOM 567 NE2 HIS A 35 3.623 -3.797 -3.236 1.00 0.00 N ATOM 0 H HIS A 35 9.294 -6.171 -2.952 1.00 0.00 H new ATOM 0 HA HIS A 35 7.800 -3.956 -1.868 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.445 -4.821 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.991 -6.387 -3.510 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.501 -2.734 -3.620 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.373 -5.474 -2.799 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.935 -3.048 -3.306 1.00 0.00 H new ATOM 575 N ASP A 36 7.404 -7.023 -0.728 1.00 0.00 N ATOM 576 CA ASP A 36 6.884 -7.850 0.378 1.00 0.00 C ATOM 577 C ASP A 36 7.257 -7.272 1.741 1.00 0.00 C ATOM 578 O ASP A 36 6.384 -7.000 2.562 1.00 0.00 O ATOM 579 CB ASP A 36 7.401 -9.302 0.265 1.00 0.00 C ATOM 580 CG ASP A 36 7.180 -10.107 1.533 1.00 0.00 C ATOM 581 OD1 ASP A 36 8.124 -10.201 2.351 1.00 0.00 O ATOM 582 OD2 ASP A 36 6.096 -10.658 1.704 1.00 0.00 O ATOM 0 H ASP A 36 7.964 -7.542 -1.404 1.00 0.00 H new ATOM 0 HA ASP A 36 5.797 -7.849 0.296 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.899 -9.797 -0.566 1.00 0.00 H new ATOM 0 HB3 ASP A 36 8.466 -9.286 0.031 1.00 0.00 H new ATOM 587 N LYS A 37 8.553 -7.063 1.965 1.00 0.00 N ATOM 588 CA LYS A 37 9.040 -6.557 3.253 1.00 0.00 C ATOM 589 C LYS A 37 8.386 -5.229 3.628 1.00 0.00 C ATOM 590 O LYS A 37 7.964 -5.040 4.767 1.00 0.00 O ATOM 591 CB LYS A 37 10.577 -6.416 3.268 1.00 0.00 C ATOM 592 CG LYS A 37 11.106 -5.723 4.519 1.00 0.00 C ATOM 593 CD LYS A 37 12.625 -5.748 4.601 1.00 0.00 C ATOM 594 CE LYS A 37 13.143 -7.142 4.915 1.00 0.00 C ATOM 595 NZ LYS A 37 14.587 -7.132 5.252 1.00 0.00 N ATOM 0 H LYS A 37 9.285 -7.235 1.276 1.00 0.00 H new ATOM 0 HA LYS A 37 8.757 -7.297 4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.027 -7.406 3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.892 -5.854 2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.762 -4.689 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.690 -6.207 5.402 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.047 -5.406 3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.960 -5.052 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.579 -7.560 5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.975 -7.794 4.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.902 -8.101 5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.129 -6.757 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.745 -6.531 6.086 1.00 0.00 H new ATOM 609 N LYS A 38 8.288 -4.323 2.668 1.00 0.00 N ATOM 610 CA LYS A 38 7.723 -3.005 2.929 1.00 0.00 C ATOM 611 C LYS A 38 6.224 -3.077 3.217 1.00 0.00 C ATOM 612 O LYS A 38 5.709 -2.335 4.055 1.00 0.00 O ATOM 613 CB LYS A 38 7.993 -2.055 1.762 1.00 0.00 C ATOM 614 CG LYS A 38 9.473 -1.831 1.482 1.00 0.00 C ATOM 615 CD LYS A 38 9.672 -0.840 0.353 1.00 0.00 C ATOM 616 CE LYS A 38 11.142 -0.671 0.003 1.00 0.00 C ATOM 617 NZ LYS A 38 11.743 -1.929 -0.502 1.00 0.00 N ATOM 0 H LYS A 38 8.590 -4.473 1.705 1.00 0.00 H new ATOM 0 HA LYS A 38 8.215 -2.615 3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.519 -2.453 0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.523 -1.094 1.971 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.965 -1.464 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.945 -2.779 1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.125 -1.177 -0.527 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.253 0.125 0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.247 0.109 -0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.688 -0.337 0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.471 -2.258 0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.004 -2.655 -0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.176 -1.758 -1.432 1.00 0.00 H new ATOM 631 N GLU A 39 5.530 -3.973 2.534 1.00 0.00 N ATOM 632 CA GLU A 39 4.087 -4.117 2.731 1.00 0.00 C ATOM 633 C GLU A 39 3.790 -4.871 4.027 1.00 0.00 C ATOM 634 O GLU A 39 2.880 -4.507 4.779 1.00 0.00 O ATOM 635 CB GLU A 39 3.430 -4.818 1.531 1.00 0.00 C ATOM 636 CG GLU A 39 1.912 -4.805 1.573 1.00 0.00 C ATOM 637 CD GLU A 39 1.291 -5.277 0.280 1.00 0.00 C ATOM 638 OE1 GLU A 39 0.781 -6.420 0.237 1.00 0.00 O ATOM 639 OE2 GLU A 39 1.301 -4.504 -0.702 1.00 0.00 O ATOM 0 H GLU A 39 5.932 -4.608 1.844 1.00 0.00 H new ATOM 0 HA GLU A 39 3.659 -3.118 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.763 -4.335 0.612 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.775 -5.851 1.492 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.569 -5.441 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.567 -3.794 1.790 1.00 0.00 H new ATOM 646 N ALA A 40 4.575 -5.905 4.294 1.00 0.00 N ATOM 647 CA ALA A 40 4.414 -6.698 5.516 1.00 0.00 C ATOM 648 C ALA A 40 4.804 -5.882 6.741 1.00 0.00 C ATOM 649 O ALA A 40 4.282 -6.093 7.832 1.00 0.00 O ATOM 650 CB ALA A 40 5.237 -7.984 5.453 1.00 0.00 C ATOM 0 H ALA A 40 5.331 -6.218 3.685 1.00 0.00 H new ATOM 0 HA ALA A 40 3.362 -6.972 5.598 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.097 -8.551 6.373 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.910 -8.584 4.604 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.292 -7.736 5.337 1.00 0.00 H new ATOM 656 N GLU A 41 5.715 -4.938 6.545 1.00 0.00 N ATOM 657 CA GLU A 41 6.163 -4.069 7.633 1.00 0.00 C ATOM 658 C GLU A 41 4.987 -3.273 8.185 1.00 0.00 C ATOM 659 O GLU A 41 4.832 -3.130 9.399 1.00 0.00 O ATOM 660 CB GLU A 41 7.273 -3.118 7.164 1.00 0.00 C ATOM 661 CG GLU A 41 7.883 -2.292 8.278 1.00 0.00 C ATOM 662 CD GLU A 41 9.005 -1.414 7.791 1.00 0.00 C ATOM 663 OE1 GLU A 41 8.743 -0.235 7.451 1.00 0.00 O ATOM 664 OE2 GLU A 41 10.158 -1.889 7.739 1.00 0.00 O ATOM 0 H GLU A 41 6.159 -4.752 5.646 1.00 0.00 H new ATOM 0 HA GLU A 41 6.571 -4.699 8.423 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.059 -3.701 6.685 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.867 -2.447 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.110 -1.672 8.732 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.257 -2.957 9.057 1.00 0.00 H new ATOM 671 N ARG A 42 4.148 -2.771 7.281 1.00 0.00 N ATOM 672 CA ARG A 42 2.964 -2.015 7.669 1.00 0.00 C ATOM 673 C ARG A 42 2.027 -2.872 8.513 1.00 0.00 C ATOM 674 O ARG A 42 1.347 -2.367 9.413 1.00 0.00 O ATOM 675 CB ARG A 42 2.229 -1.483 6.441 1.00 0.00 C ATOM 676 CG ARG A 42 3.056 -0.533 5.596 1.00 0.00 C ATOM 677 CD ARG A 42 2.204 0.151 4.543 1.00 0.00 C ATOM 678 NE ARG A 42 2.974 1.109 3.752 1.00 0.00 N ATOM 679 CZ ARG A 42 2.955 2.434 3.943 1.00 0.00 C ATOM 680 NH1 ARG A 42 2.243 2.959 4.934 1.00 0.00 N ATOM 681 NH2 ARG A 42 3.662 3.231 3.149 1.00 0.00 N ATOM 0 H ARG A 42 4.269 -2.876 6.274 1.00 0.00 H new ATOM 0 HA ARG A 42 3.293 -1.166 8.268 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.916 -2.325 5.823 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.323 -0.971 6.765 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.519 0.218 6.236 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.864 -1.082 5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.772 -0.601 3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.373 0.665 5.027 1.00 0.00 H new ATOM 0 HE ARG A 42 3.565 0.744 3.005 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.707 2.352 5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.232 3.969 5.075 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.220 2.833 2.393 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.647 4.240 3.295 1.00 0.00 H new ATOM 695 N LYS A 43 2.001 -4.169 8.218 1.00 0.00 N ATOM 696 CA LYS A 43 1.185 -5.115 8.973 1.00 0.00 C ATOM 697 C LYS A 43 1.667 -5.214 10.402 1.00 0.00 C ATOM 698 O LYS A 43 0.900 -5.010 11.329 1.00 0.00 O ATOM 699 CB LYS A 43 1.206 -6.506 8.343 1.00 0.00 C ATOM 700 CG LYS A 43 0.396 -6.634 7.077 1.00 0.00 C ATOM 701 CD LYS A 43 0.473 -8.046 6.539 1.00 0.00 C ATOM 702 CE LYS A 43 -0.666 -8.340 5.590 1.00 0.00 C ATOM 703 NZ LYS A 43 -1.985 -8.267 6.265 1.00 0.00 N ATOM 0 H LYS A 43 2.537 -4.590 7.459 1.00 0.00 H new ATOM 0 HA LYS A 43 0.162 -4.738 8.955 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.239 -6.777 8.127 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.834 -7.226 9.072 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.643 -6.370 7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.766 -5.933 6.329 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.423 -8.189 6.024 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.450 -8.754 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.642 -7.630 4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.533 -9.333 5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.666 -8.870 5.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.891 -8.596 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.323 -7.284 6.260 1.00 0.00 H new ATOM 717 N ALA A 44 2.949 -5.519 10.563 1.00 0.00 N ATOM 718 CA ALA A 44 3.553 -5.664 11.897 1.00 0.00 C ATOM 719 C ALA A 44 3.300 -4.430 12.758 1.00 0.00 C ATOM 720 O ALA A 44 3.044 -4.534 13.961 1.00 0.00 O ATOM 721 CB ALA A 44 5.054 -5.933 11.790 1.00 0.00 C ATOM 0 H ALA A 44 3.597 -5.672 9.790 1.00 0.00 H new ATOM 0 HA ALA A 44 3.079 -6.519 12.379 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.477 -6.036 12.789 1.00 0.00 H new ATOM 0 HB2 ALA A 44 5.220 -6.853 11.229 1.00 0.00 H new ATOM 0 HB3 ALA A 44 5.537 -5.102 11.276 1.00 0.00 H new ATOM 727 N LEU A 45 3.365 -3.267 12.135 1.00 0.00 N ATOM 728 CA LEU A 45 3.156 -2.012 12.836 1.00 0.00 C ATOM 729 C LEU A 45 1.695 -1.823 13.231 1.00 0.00 C ATOM 730 O LEU A 45 1.397 -1.435 14.359 1.00 0.00 O ATOM 731 CB LEU A 45 3.617 -0.834 11.974 1.00 0.00 C ATOM 732 CG LEU A 45 5.064 -0.890 11.480 1.00 0.00 C ATOM 733 CD1 LEU A 45 5.366 0.300 10.590 1.00 0.00 C ATOM 734 CD2 LEU A 45 6.032 -0.941 12.649 1.00 0.00 C ATOM 0 H LEU A 45 3.562 -3.165 11.139 1.00 0.00 H new ATOM 0 HA LEU A 45 3.751 -2.046 13.749 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.960 -0.765 11.107 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.485 0.084 12.547 1.00 0.00 H new ATOM 0 HG LEU A 45 5.190 -1.801 10.895 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.399 0.245 10.247 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.697 0.290 9.729 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.219 1.222 11.153 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.054 -0.980 12.273 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.906 -0.051 13.265 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.832 -1.829 13.249 1.00 0.00 H new ATOM 746 N GLU A 46 0.796 -2.107 12.305 1.00 0.00 N ATOM 747 CA GLU A 46 -0.638 -1.935 12.553 1.00 0.00 C ATOM 748 C GLU A 46 -1.155 -3.004 13.507 1.00 0.00 C ATOM 749 O GLU A 46 -2.020 -2.743 14.337 1.00 0.00 O ATOM 750 CB GLU A 46 -1.429 -1.978 11.236 1.00 0.00 C ATOM 751 CG GLU A 46 -2.916 -1.710 11.395 1.00 0.00 C ATOM 752 CD GLU A 46 -3.649 -1.762 10.078 1.00 0.00 C ATOM 753 OE1 GLU A 46 -3.685 -0.734 9.371 1.00 0.00 O ATOM 754 OE2 GLU A 46 -4.187 -2.832 9.733 1.00 0.00 O ATOM 0 H GLU A 46 1.025 -2.457 11.375 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.782 -0.958 13.014 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -1.010 -1.243 10.549 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.295 -2.957 10.776 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.345 -2.445 12.077 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.060 -0.730 11.850 1.00 0.00 H new ATOM 761 N ASP A 47 -0.610 -4.193 13.384 1.00 0.00 N ATOM 762 CA ASP A 47 -1.022 -5.332 14.207 1.00 0.00 C ATOM 763 C ASP A 47 -0.599 -5.172 15.669 1.00 0.00 C ATOM 764 O ASP A 47 -1.449 -5.006 16.544 1.00 0.00 O ATOM 765 CB ASP A 47 -0.478 -6.644 13.625 1.00 0.00 C ATOM 766 CG ASP A 47 -0.749 -7.841 14.501 1.00 0.00 C ATOM 767 OD1 ASP A 47 -1.855 -8.404 14.428 1.00 0.00 O ATOM 768 OD2 ASP A 47 0.168 -8.245 15.242 1.00 0.00 O ATOM 0 H ASP A 47 0.130 -4.408 12.716 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.111 -5.365 14.190 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.924 -6.811 12.645 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.597 -6.549 13.474 1.00 0.00 H new