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 H : 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 120:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.440 0.780 10.795 1.00 0.00 N HETATM 2 CA DAL A 1 10.150 0.762 9.484 1.00 0.00 C HETATM 3 CB DAL A 1 9.595 1.928 8.639 1.00 0.00 C HETATM 4 C DAL A 1 10.121 -0.570 8.686 1.00 0.00 C HETATM 5 O DAL A 1 10.860 -0.719 7.705 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.523 1.794 8.493 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.775 2.870 9.156 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.094 1.945 7.670 1.00 0.00 H new HETATM 0 HA DAL A 1 11.210 0.874 9.710 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.663 0.083 11.505 1.00 0.00 H new ATOM 11 N LEU A 2 9.215 -1.492 9.065 1.00 0.00 N ATOM 12 CA LEU A 2 9.035 -2.811 8.397 1.00 0.00 C ATOM 13 C LEU A 2 7.841 -2.689 7.413 1.00 0.00 C ATOM 14 O LEU A 2 7.922 -3.140 6.265 1.00 0.00 O ATOM 15 CB LEU A 2 8.801 -3.930 9.460 1.00 0.00 C ATOM 16 CG LEU A 2 9.710 -3.910 10.724 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.506 -5.091 11.695 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.194 -3.829 10.312 1.00 0.00 C ATOM 0 H LEU A 2 8.579 -1.348 9.849 1.00 0.00 H new ATOM 0 HA LEU A 2 9.931 -3.089 7.841 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.763 -3.872 9.789 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.926 -4.895 8.969 1.00 0.00 H new ATOM 0 HG LEU A 2 9.408 -3.019 11.275 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.184 -4.987 12.542 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.476 -5.094 12.052 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.714 -6.028 11.177 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.819 -3.816 11.205 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.450 -4.696 9.702 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.363 -2.918 9.737 1.00 0.00 H new HETATM 30 C ACB A 3 4.322 -2.766 7.568 1.00 0.00 C HETATM 31 O ACB A 3 3.416 -3.053 6.753 1.00 0.00 O HETATM 32 OXT ACB A 3 4.307 -3.200 8.742 1.00 0.00 O HETATM 33 CA ACB A 3 5.489 -1.851 7.093 1.00 0.00 C HETATM 34 N ACB A 3 6.753 -2.030 7.861 1.00 0.00 N HETATM 35 CB ACB A 3 5.077 -0.379 6.721 1.00 0.00 C HETATM 36 CG ACB A 3 4.077 0.316 7.692 1.00 0.00 C HETATM 37 C4 ACB A 3 6.305 0.530 6.466 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.215 0.218 8.917 1.00 0.00 O HETATM 0 HXT ACB A 3 5.111 -3.736 8.903 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.525 -0.509 5.790 1.00 0.00 H new HETATM 0 HA ACB A 3 5.763 -2.235 6.110 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.921 0.570 7.364 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.892 0.126 5.641 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.967 1.535 6.213 1.00 0.00 H new ATOM 45 N ARG A 4 3.076 1.014 7.120 1.00 0.00 N ATOM 46 CA ARG A 4 2.012 1.722 7.885 1.00 0.00 C ATOM 47 C ARG A 4 0.668 0.946 7.863 1.00 0.00 C ATOM 48 O ARG A 4 -0.384 1.526 8.167 1.00 0.00 O ATOM 49 CB ARG A 4 1.847 3.169 7.331 1.00 0.00 C ATOM 50 CG ARG A 4 1.492 4.295 8.338 1.00 0.00 C ATOM 51 CD ARG A 4 1.880 4.085 9.819 1.00 0.00 C ATOM 52 NE ARG A 4 2.201 5.369 10.498 1.00 0.00 N ATOM 53 CZ ARG A 4 1.549 5.860 11.565 1.00 0.00 C ATOM 54 NH1 ARG A 4 0.529 5.252 12.156 1.00 0.00 N ATOM 55 NH2 ARG A 4 1.946 7.016 12.054 1.00 0.00 N ATOM 0 HA ARG A 4 2.317 1.777 8.930 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.777 3.445 6.834 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.071 3.148 6.566 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.967 5.214 7.994 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.415 4.457 8.294 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.060 3.593 10.342 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.741 3.419 9.877 1.00 0.00 H new ATOM 0 HE ARG A 4 2.975 5.919 10.125 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.195 4.355 11.802 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.078 5.681 12.964 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.727 7.511 11.623 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.472 7.417 12.864 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -4.965 1.720 -0.489 1.00 0.00 C HETATM 70 O1 1ZN A 5 -4.499 0.613 0.322 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.915 0.946 1.611 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.043 1.164 2.672 1.00 0.00 C HETATM 73 C4 1ZN A 5 -6.004 2.359 2.489 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.313 2.159 2.032 1.00 0.00 C HETATM 75 C6 1ZN A 5 -8.176 3.240 1.869 1.00 0.00 C HETATM 76 C7 1ZN A 5 -7.737 4.528 2.160 1.00 0.00 C HETATM 77 C8 1ZN A 5 -6.439 4.741 2.611 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.573 3.661 2.772 1.00 0.00 C HETATM 79 C10 1ZN A 5 -2.769 -0.075 1.929 1.00 0.00 C HETATM 80 C11 1ZN A 5 -1.531 0.122 1.025 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.340 -0.106 3.399 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.551 -1.045 4.352 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.373 -2.300 4.036 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.985 -0.838 5.569 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.050 -1.560 6.219 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.463 -1.278 7.610 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.716 -0.366 7.564 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.206 -2.562 8.488 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.300 -3.655 8.393 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.132 -2.209 9.970 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.759 -1.940 10.783 1.00 0.00 O HETATM 0 H9 1ZN A 5 -8.413 5.373 2.034 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -9.194 3.077 1.514 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.658 1.151 1.803 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.645 0.256 2.707 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.566 1.268 3.647 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.405 1.910 1.618 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.737 2.268 0.052 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.255 -3.243 8.718 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.385 -3.996 7.361 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.031 -4.496 9.033 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.678 -3.016 8.039 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.254 -0.743 8.135 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.669 -2.440 5.701 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.340 0.045 6.100 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -4.131 2.388 -0.707 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.378 -2.009 3.732 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.895 -2.854 3.228 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.430 -2.930 4.923 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -1.776 0.766 3.731 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -1.817 -0.011 -0.018 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.133 1.127 1.167 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -0.768 -0.611 1.288 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.216 -1.044 1.709 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -4.554 3.831 3.120 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -6.099 5.751 2.838 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -5.378 1.338 -1.423 1.00 0.00 H new HETATM 119 N FGA A 6 1.440 -2.218 10.291 1.00 0.00 N HETATM 120 CA FGA A 6 1.966 -1.928 11.654 1.00 0.00 C HETATM 121 C FGA A 6 1.259 -2.881 12.643 1.00 0.00 C HETATM 122 O FGA A 6 0.323 -2.456 13.361 1.00 0.00 O HETATM 123 CB FGA A 6 3.521 -1.958 11.810 1.00 0.00 C HETATM 124 CG FGA A 6 4.131 -1.040 12.899 1.00 0.00 C HETATM 125 CD FGA A 6 5.220 -0.029 12.459 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.812 0.979 11.873 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.318 -0.479 13.359 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.557 -1.676 13.674 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.821 -2.984 12.023 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.964 -1.689 10.851 1.00 0.00 H new HETATM 0 HA FGA A 6 1.735 -0.886 11.874 1.00 0.00 H new HETATM 133 N DAM A 7 6.553 -0.176 12.752 1.00 0.00 N HETATM 134 CM DAM A 7 7.037 -1.334 13.554 1.00 0.00 C HETATM 135 CA DAM A 7 7.545 0.840 12.375 1.00 0.00 C HETATM 136 CB DAM A 7 7.727 1.924 13.146 1.00 0.00 C HETATM 137 C DAM A 7 8.101 0.850 10.926 1.00 0.00 C HETATM 138 O DAM A 7 7.330 0.847 9.960 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.804 -1.869 12.994 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.458 -0.975 14.493 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.204 -2.006 13.762 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.464 2.676 12.864 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.138 2.052 14.054 1.00 0.00 H new TER 144 DAM A 7