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 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 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= -3.38! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.669 0.760 10.769 1.00 0.00 N HETATM 2 CA DAL A 1 9.835 0.841 9.845 1.00 0.00 C HETATM 3 CB DAL A 1 9.884 2.273 9.275 1.00 0.00 C HETATM 4 C DAL A 1 9.896 -0.217 8.711 1.00 0.00 C HETATM 5 O DAL A 1 10.521 0.015 7.671 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.959 2.482 8.737 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.998 2.986 10.092 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.729 2.364 8.593 1.00 0.00 H new HETATM 0 HA DAL A 1 10.717 0.602 10.440 1.00 0.00 H new ATOM 11 N LEU A 2 9.262 -1.384 8.942 1.00 0.00 N ATOM 12 CA LEU A 2 9.278 -2.541 8.004 1.00 0.00 C ATOM 13 C LEU A 2 7.948 -2.528 7.205 1.00 0.00 C ATOM 14 O LEU A 2 7.917 -2.925 6.036 1.00 0.00 O ATOM 15 CB LEU A 2 9.470 -3.875 8.793 1.00 0.00 C ATOM 16 CG LEU A 2 10.560 -3.890 9.905 1.00 0.00 C ATOM 17 CD1 LEU A 2 10.327 -4.913 11.036 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.953 -4.115 9.283 1.00 0.00 C ATOM 0 H LEU A 2 8.719 -1.558 9.788 1.00 0.00 H new ATOM 0 HA LEU A 2 10.114 -2.464 7.309 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.516 -4.138 9.250 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.707 -4.661 8.076 1.00 0.00 H new ATOM 0 HG LEU A 2 10.496 -2.909 10.376 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.139 -4.846 11.760 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.380 -4.698 11.532 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.297 -5.919 10.617 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.706 -4.123 10.071 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.967 -5.070 8.757 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.172 -3.311 8.580 1.00 0.00 H new HETATM 30 C ACB A 3 4.397 -2.821 8.149 1.00 0.00 C HETATM 31 O ACB A 3 3.252 -2.975 7.667 1.00 0.00 O HETATM 32 OXT ACB A 3 4.683 -3.233 9.296 1.00 0.00 O HETATM 33 CA ACB A 3 5.478 -2.102 7.291 1.00 0.00 C HETATM 34 N ACB A 3 6.847 -2.140 7.878 1.00 0.00 N HETATM 35 CB ACB A 3 5.017 -0.754 6.624 1.00 0.00 C HETATM 36 CG ACB A 3 4.145 0.182 7.512 1.00 0.00 C HETATM 37 C4 ACB A 3 6.200 0.032 6.006 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.389 0.320 8.716 1.00 0.00 O HETATM 0 HXT ACB A 3 5.412 -3.885 9.237 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.353 -1.090 5.828 1.00 0.00 H new HETATM 0 HA ACB A 3 5.595 -2.729 6.407 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.924 0.272 6.785 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.680 -0.576 5.239 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.830 0.954 5.558 1.00 0.00 H new HETATM 0 H ACB A 3 7.007 -2.610 8.769 1.00 0.00 H new ATOM 45 N ARG A 4 3.131 0.817 6.892 1.00 0.00 N ATOM 46 CA ARG A 4 2.134 1.676 7.592 1.00 0.00 C ATOM 47 C ARG A 4 0.747 0.985 7.681 1.00 0.00 C ATOM 48 O ARG A 4 -0.280 1.664 7.804 1.00 0.00 O ATOM 49 CB ARG A 4 2.044 3.059 6.881 1.00 0.00 C ATOM 50 CG ARG A 4 2.252 4.332 7.744 1.00 0.00 C ATOM 51 CD ARG A 4 1.778 5.681 7.160 1.00 0.00 C ATOM 52 NE ARG A 4 2.177 5.843 5.736 1.00 0.00 N ATOM 53 CZ ARG A 4 3.228 6.562 5.307 1.00 0.00 C ATOM 54 NH1 ARG A 4 4.047 7.229 6.110 1.00 0.00 N ATOM 55 NH2 ARG A 4 3.459 6.608 4.013 1.00 0.00 N ATOM 0 HA ARG A 4 2.468 1.834 8.618 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.784 3.073 6.081 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.064 3.130 6.410 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.741 4.180 8.695 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.316 4.417 7.965 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.693 5.751 7.243 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.196 6.498 7.749 1.00 0.00 H new ATOM 0 HE ARG A 4 1.609 5.372 5.031 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.896 7.215 7.119 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.828 7.756 5.719 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.848 6.107 3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.249 7.145 3.655 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -1.748 3.036 1.704 1.00 0.00 C HETATM 70 O1 1ZN A 5 -2.231 1.724 1.339 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.550 1.350 1.825 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.625 1.623 0.722 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.499 0.454 0.220 1.00 0.00 C HETATM 74 C5 1ZN A 5 -5.130 -0.278 -0.917 1.00 0.00 C HETATM 75 C6 1ZN A 5 -5.923 -1.331 -1.367 1.00 0.00 C HETATM 76 C7 1ZN A 5 -7.088 -1.664 -0.683 1.00 0.00 C HETATM 77 C8 1ZN A 5 -7.462 -0.952 0.452 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.671 0.102 0.903 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.466 -0.077 2.467 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.733 -1.092 1.563 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.859 -0.101 3.874 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.842 -1.087 4.803 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.524 -2.431 4.518 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.187 -0.839 5.965 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.179 -1.519 6.551 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.487 -1.188 7.880 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.740 -0.362 7.698 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.253 -2.427 8.828 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.363 -3.507 8.785 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.083 -2.000 10.291 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.802 -1.619 11.066 1.00 0.00 O HETATM 0 H9 1ZN A 5 -7.710 -2.486 -1.038 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -5.631 -1.893 -2.254 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -4.216 -0.021 -1.453 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.295 2.395 1.100 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.110 2.043 -0.142 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.906 1.974 2.645 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -2.429 3.795 1.319 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.314 -3.064 9.082 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.447 -3.902 7.773 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.110 -4.316 9.470 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.626 -2.917 8.410 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.207 -0.570 8.416 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.817 -2.400 6.022 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.526 0.043 6.508 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -1.694 3.115 2.790 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.585 -2.268 4.331 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.068 -2.892 3.642 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.404 -3.090 5.378 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.362 0.821 4.175 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -3.262 -1.183 0.614 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.715 -0.747 1.380 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.704 -2.064 2.056 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.508 -0.380 2.565 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.966 0.657 1.794 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -8.373 -1.219 0.988 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -0.756 3.190 1.279 1.00 0.00 H new HETATM 119 N FGA A 6 1.381 -2.078 10.641 1.00 0.00 N HETATM 120 CA FGA A 6 1.905 -1.719 11.989 1.00 0.00 C HETATM 121 C FGA A 6 1.098 -2.517 13.036 1.00 0.00 C HETATM 122 O FGA A 6 0.873 -2.020 14.165 1.00 0.00 O HETATM 123 CB FGA A 6 3.448 -1.872 12.187 1.00 0.00 C HETATM 124 CG FGA A 6 4.359 -1.129 11.178 1.00 0.00 C HETATM 125 CD FGA A 6 5.358 -0.087 11.743 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.143 1.088 11.430 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.930 -1.877 10.627 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.718 -0.622 10.457 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.698 -1.525 13.190 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.692 -2.934 12.147 1.00 0.00 H new HETATM 0 HA FGA A 6 1.763 -0.646 12.114 1.00 0.00 H new HETATM 133 N DAM A 7 6.472 -0.423 12.472 1.00 0.00 N HETATM 134 CM DAM A 7 6.733 -1.836 12.864 1.00 0.00 C HETATM 135 CA DAM A 7 7.446 0.586 12.906 1.00 0.00 C HETATM 136 CB DAM A 7 7.079 1.556 13.758 1.00 0.00 C HETATM 137 C DAM A 7 8.770 0.749 12.112 1.00 0.00 C HETATM 138 O DAM A 7 9.844 0.880 12.708 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.688 -2.158 12.450 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.765 -1.912 13.951 1.00 0.00 H new HETATM 0 HM1 DAM A 7 5.937 -2.473 12.479 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.805 2.304 14.078 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.055 1.596 14.130 1.00 0.00 H new TER 144 DAM A 7