USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (49 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 NoAdj-H: A 1 DAL H2 : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 3 ACB HD2 : A 3 ACB OD2 : A 3 ACB CG :(short bond) USER MOD NoAdj-H: A 3 ACB H2 : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 3 ACB H : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H24 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H23 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 6 FGA H2 : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 6 FGA H : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 7 DAM H : A 7 DAM N : A 6 FGA CD :(H bumps) USER MOD Single : A 3 ACB OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.486 0.991 10.742 1.00 0.00 N HETATM 2 CA DAL A 1 9.436 0.822 9.606 1.00 0.00 C HETATM 3 CB DAL A 1 9.042 1.836 8.512 1.00 0.00 C HETATM 4 C DAL A 1 9.571 -0.609 9.022 1.00 0.00 C HETATM 5 O DAL A 1 10.560 -0.917 8.347 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.021 1.640 8.185 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.107 2.847 8.913 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.720 1.738 7.664 1.00 0.00 H new HETATM 0 HA DAL A 1 10.432 1.010 10.006 1.00 0.00 H new HETATM 0 H DAL A 1 7.745 1.690 10.688 1.00 0.00 H new ATOM 11 N LEU A 2 8.534 -1.445 9.224 1.00 0.00 N ATOM 12 CA LEU A 2 8.455 -2.827 8.674 1.00 0.00 C ATOM 13 C LEU A 2 7.453 -2.814 7.489 1.00 0.00 C ATOM 14 O LEU A 2 7.686 -3.463 6.464 1.00 0.00 O ATOM 15 CB LEU A 2 8.024 -3.831 9.789 1.00 0.00 C ATOM 16 CG LEU A 2 8.856 -3.832 11.105 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.168 -4.499 12.314 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.232 -4.485 10.866 1.00 0.00 C ATOM 0 H LEU A 2 7.717 -1.185 9.777 1.00 0.00 H new ATOM 0 HA LEU A 2 9.430 -3.156 8.315 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.985 -3.625 10.046 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.055 -4.836 9.369 1.00 0.00 H new ATOM 0 HG LEU A 2 8.964 -2.781 11.371 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.827 -4.449 13.181 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.237 -3.978 12.536 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.954 -5.542 12.081 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.804 -4.479 11.794 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.094 -5.513 10.531 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.773 -3.925 10.103 1.00 0.00 H new HETATM 30 C ACB A 3 4.070 -2.884 6.858 1.00 0.00 C HETATM 31 O ACB A 3 3.932 -3.409 7.986 1.00 0.00 O HETATM 32 OXT ACB A 3 3.268 -3.119 5.926 1.00 0.00 O HETATM 33 CA ACB A 3 5.270 -1.922 6.624 1.00 0.00 C HETATM 34 N ACB A 3 6.356 -2.044 7.636 1.00 0.00 N HETATM 35 CB ACB A 3 4.884 -0.469 6.156 1.00 0.00 C HETATM 36 CG ACB A 3 3.941 0.326 7.106 1.00 0.00 C HETATM 37 C4 ACB A 3 6.126 0.381 5.789 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.108 0.300 8.331 1.00 0.00 O HETATM 0 HXT ACB A 3 2.381 -3.310 6.298 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.293 -0.652 5.258 1.00 0.00 H new HETATM 0 HA ACB A 3 5.756 -2.298 5.724 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.777 0.469 6.659 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.670 -0.101 4.977 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.807 1.374 5.473 1.00 0.00 H new ATOM 45 N ARG A 4 2.954 1.029 6.517 1.00 0.00 N ATOM 46 CA ARG A 4 1.926 1.809 7.262 1.00 0.00 C ATOM 47 C ARG A 4 0.630 0.982 7.474 1.00 0.00 C ATOM 48 O ARG A 4 -0.456 1.551 7.629 1.00 0.00 O ATOM 49 CB ARG A 4 1.640 3.147 6.518 1.00 0.00 C ATOM 50 CG ARG A 4 2.852 4.053 6.170 1.00 0.00 C ATOM 51 CD ARG A 4 3.848 3.541 5.106 1.00 0.00 C ATOM 52 NE ARG A 4 3.333 3.728 3.723 1.00 0.00 N ATOM 53 CZ ARG A 4 3.932 4.462 2.770 1.00 0.00 C ATOM 54 NH1 ARG A 4 5.069 5.122 2.948 1.00 0.00 N ATOM 55 NH2 ARG A 4 3.356 4.529 1.589 1.00 0.00 N ATOM 0 HA ARG A 4 2.314 2.042 8.254 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.121 2.910 5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.950 3.730 7.129 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.466 5.015 5.833 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.408 4.237 7.089 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.796 4.068 5.214 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.050 2.484 5.278 1.00 0.00 H new ATOM 0 HE ARG A 4 2.458 3.263 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.541 5.090 3.852 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.471 5.661 2.181 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.481 4.032 1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.784 5.077 0.843 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -5.970 -6.244 4.572 1.00 0.00 C HETATM 70 O1 1ZN A 5 -4.784 -5.420 4.595 1.00 0.00 O HETATM 71 C2 1ZN A 5 -4.596 -4.504 3.481 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.326 -5.045 2.209 1.00 0.00 C HETATM 73 C4 1ZN A 5 -4.600 -6.079 1.322 1.00 0.00 C HETATM 74 C5 1ZN A 5 -3.862 -5.667 0.204 1.00 0.00 C HETATM 75 C6 1ZN A 5 -3.208 -6.603 -0.594 1.00 0.00 C HETATM 76 C7 1ZN A 5 -3.284 -7.957 -0.281 1.00 0.00 C HETATM 77 C8 1ZN A 5 -4.015 -8.379 0.824 1.00 0.00 C HETATM 78 C9 1ZN A 5 -4.668 -7.445 1.625 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.907 -3.047 3.967 1.00 0.00 C HETATM 80 C11 1ZN A 5 -6.357 -2.887 4.476 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.925 -2.509 5.013 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.931 -1.596 4.892 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.594 -0.997 3.522 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.250 -1.266 6.017 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.069 -1.726 6.479 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.352 -1.306 7.770 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.770 -0.357 7.522 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.055 -2.501 8.715 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.009 -3.618 8.861 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.571 -2.011 10.104 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.210 -1.606 10.972 1.00 0.00 O HETATM 0 H9 1ZN A 5 -2.769 -8.689 -0.904 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -2.637 -6.275 -1.463 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -3.799 -4.607 -0.043 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.267 -5.489 2.532 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.576 -4.189 1.582 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.563 -4.444 3.140 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.855 -5.608 4.563 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.926 -3.196 9.272 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.217 -4.053 7.883 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.634 -4.392 9.530 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.886 -2.976 8.194 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.106 -0.759 8.336 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.569 -2.478 5.869 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.730 -0.514 6.644 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.963 -6.868 3.678 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -2.300 -1.794 2.839 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.469 -0.483 3.124 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.773 -0.288 3.627 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.045 -2.927 6.013 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -7.053 -3.127 3.672 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.525 -3.562 5.315 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -6.517 -1.859 4.800 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.780 -2.440 3.070 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -5.236 -7.779 2.493 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.077 -9.441 1.063 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -5.989 -6.879 5.457 1.00 0.00 H new HETATM 119 N FGA A 6 1.906 -2.060 10.284 1.00 0.00 N HETATM 120 CA FGA A 6 2.590 -1.700 11.557 1.00 0.00 C HETATM 121 C FGA A 6 2.020 -2.605 12.671 1.00 0.00 C HETATM 122 O FGA A 6 1.053 -2.210 13.364 1.00 0.00 O HETATM 123 CB FGA A 6 4.153 -1.715 11.523 1.00 0.00 C HETATM 124 CG FGA A 6 4.882 -1.726 12.891 1.00 0.00 C HETATM 125 CD FGA A 6 6.247 -0.999 12.984 1.00 0.00 C HETATM 126 OE1 FGA A 6 7.222 -1.716 13.230 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.215 -1.283 13.630 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.035 -2.765 13.182 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.472 -2.593 10.961 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.489 -0.840 10.966 1.00 0.00 H new HETATM 0 HA FGA A 6 2.375 -0.649 11.752 1.00 0.00 H new HETATM 133 N DAM A 7 6.390 0.362 12.874 1.00 0.00 N HETATM 134 CM DAM A 7 5.214 1.237 12.611 1.00 0.00 C HETATM 135 CA DAM A 7 7.687 1.021 13.078 1.00 0.00 C HETATM 136 CB DAM A 7 7.802 2.026 13.960 1.00 0.00 C HETATM 137 C DAM A 7 8.816 0.806 12.035 1.00 0.00 C HETATM 138 O DAM A 7 9.949 0.475 12.400 1.00 0.00 O HETATM 0 HM3 DAM A 7 5.067 1.912 13.454 1.00 0.00 H new HETATM 0 HM2 DAM A 7 5.389 1.819 11.706 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.324 0.621 12.480 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.766 2.513 14.109 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.932 2.355 14.527 1.00 0.00 H new TER 144 DAM A 7