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 8.969 0.641 10.786 1.00 0.00 N HETATM 2 CA DAL A 1 10.030 0.162 9.856 1.00 0.00 C HETATM 3 CB DAL A 1 10.226 1.242 8.772 1.00 0.00 C HETATM 4 C DAL A 1 9.816 -1.238 9.222 1.00 0.00 C HETATM 5 O DAL A 1 10.771 -1.859 8.742 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.290 1.392 8.234 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.528 2.178 9.242 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.999 0.920 8.074 1.00 0.00 H new HETATM 0 HA DAL A 1 10.926 0.014 10.459 1.00 0.00 H new HETATM 0 H DAL A 1 8.523 1.545 10.629 1.00 0.00 H new ATOM 11 N LEU A 2 8.546 -1.683 9.157 1.00 0.00 N ATOM 12 CA LEU A 2 8.152 -3.002 8.585 1.00 0.00 C ATOM 13 C LEU A 2 7.230 -2.737 7.365 1.00 0.00 C ATOM 14 O LEU A 2 7.476 -3.255 6.271 1.00 0.00 O ATOM 15 CB LEU A 2 7.447 -3.875 9.670 1.00 0.00 C ATOM 16 CG LEU A 2 8.114 -3.937 11.075 1.00 0.00 C ATOM 17 CD1 LEU A 2 7.133 -4.038 12.261 1.00 0.00 C ATOM 18 CD2 LEU A 2 9.122 -5.103 11.135 1.00 0.00 C ATOM 0 H LEU A 2 7.754 -1.140 9.500 1.00 0.00 H new ATOM 0 HA LEU A 2 9.029 -3.559 8.256 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.430 -3.503 9.795 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.370 -4.893 9.287 1.00 0.00 H new ATOM 0 HG LEU A 2 8.618 -2.978 11.191 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.694 -4.076 13.195 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.477 -3.167 12.266 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.533 -4.943 12.161 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.582 -5.136 12.123 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.603 -6.043 10.945 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.894 -4.956 10.380 1.00 0.00 H new HETATM 30 C ACB A 3 4.019 -2.461 6.353 1.00 0.00 C HETATM 31 O ACB A 3 3.346 -2.420 5.298 1.00 0.00 O HETATM 32 OXT ACB A 3 3.736 -3.257 7.276 1.00 0.00 O HETATM 33 CA ACB A 3 5.230 -1.496 6.503 1.00 0.00 C HETATM 34 N ACB A 3 6.199 -1.893 7.563 1.00 0.00 N HETATM 35 CB ACB A 3 4.887 0.034 6.379 1.00 0.00 C HETATM 36 CG ACB A 3 3.891 0.598 7.436 1.00 0.00 C HETATM 37 C4 ACB A 3 6.156 0.919 6.305 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.116 0.476 8.646 1.00 0.00 O HETATM 0 HXT ACB A 3 3.324 -4.062 6.899 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.354 0.087 5.430 1.00 0.00 H new HETATM 0 HA ACB A 3 5.816 -1.642 5.595 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.750 0.779 7.208 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.747 0.635 5.434 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.865 1.966 6.220 1.00 0.00 H new ATOM 45 N ARG A 4 2.794 1.213 6.953 1.00 0.00 N ATOM 46 CA ARG A 4 1.690 1.738 7.806 1.00 0.00 C ATOM 47 C ARG A 4 0.479 0.767 7.831 1.00 0.00 C ATOM 48 O ARG A 4 -0.653 1.190 8.091 1.00 0.00 O ATOM 49 CB ARG A 4 1.280 3.159 7.318 1.00 0.00 C ATOM 50 CG ARG A 4 0.841 4.192 8.390 1.00 0.00 C ATOM 51 CD ARG A 4 1.862 5.274 8.804 1.00 0.00 C ATOM 52 NE ARG A 4 1.216 6.405 9.522 1.00 0.00 N ATOM 53 CZ ARG A 4 0.930 7.600 8.977 1.00 0.00 C ATOM 54 NH1 ARG A 4 1.187 7.921 7.716 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.360 8.507 9.742 1.00 0.00 N ATOM 0 HA ARG A 4 2.048 1.815 8.833 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.123 3.581 6.771 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.462 3.046 6.606 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.053 4.697 8.023 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.552 3.643 9.286 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.624 4.828 9.442 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.370 5.651 7.917 1.00 0.00 H new ATOM 0 HE ARG A 4 0.972 6.263 10.502 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.628 7.241 7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.944 8.848 7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.149 8.292 10.717 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.130 9.424 9.360 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.285 -3.809 6.290 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.524 -4.507 5.050 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.501 -4.421 4.020 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.002 -5.112 2.707 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.259 -4.536 2.021 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.147 -3.531 1.051 1.00 0.00 C HETATM 75 C6 1ZN A 5 -8.286 -3.011 0.441 1.00 0.00 C HETATM 76 C7 1ZN A 5 -9.544 -3.484 0.800 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.669 -4.478 1.764 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.533 -4.999 2.378 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.978 -2.946 3.936 1.00 0.00 C HETATM 80 C11 1ZN A 5 -6.125 -1.910 3.943 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.939 -2.576 5.000 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.038 -1.563 5.022 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.858 -0.659 3.798 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.300 -1.413 6.150 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.047 -1.829 6.427 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.272 -1.623 7.737 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.746 -0.540 7.638 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.301 -2.945 8.377 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.601 -4.196 8.226 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.760 -2.737 9.853 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.010 -2.942 10.798 1.00 0.00 O HETATM 0 H9 1ZN A 5 -10.435 -3.074 0.324 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.192 -2.234 -0.317 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.163 -3.154 0.772 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.186 -5.088 1.984 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -6.196 -6.160 2.934 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.605 -4.994 4.259 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.377 -4.194 6.755 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.563 -4.011 8.705 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.757 -4.406 7.168 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.119 -5.052 8.699 1.00 0.00 H new HETATM 0 H25 1ZN A 5 1.183 -3.168 7.777 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.024 -1.282 8.449 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.528 -2.370 5.635 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.796 -0.873 6.957 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -6.167 -2.744 6.091 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -2.550 -1.261 2.943 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.801 -0.162 3.571 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.095 0.090 4.008 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.922 -3.228 5.874 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.777 -2.084 3.087 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.700 -2.010 4.864 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -5.708 -0.905 3.883 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.469 -2.908 2.973 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.635 -5.771 3.141 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.656 -4.849 2.039 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.130 -3.962 6.962 1.00 0.00 H new HETATM 119 N FGA A 6 2.033 -2.326 10.020 1.00 0.00 N HETATM 120 CA FGA A 6 2.670 -2.103 11.348 1.00 0.00 C HETATM 121 C FGA A 6 2.855 -3.482 12.018 1.00 0.00 C HETATM 122 O FGA A 6 3.851 -4.187 11.734 1.00 0.00 O HETATM 123 CB FGA A 6 3.989 -1.264 11.343 1.00 0.00 C HETATM 124 CG FGA A 6 4.278 -0.412 12.604 1.00 0.00 C HETATM 125 CD FGA A 6 5.761 -0.154 12.974 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.258 -0.945 13.782 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.791 0.555 12.474 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.800 -0.898 13.454 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.826 -1.947 11.195 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.965 -0.598 10.481 1.00 0.00 H new HETATM 0 HA FGA A 6 1.998 -1.469 11.926 1.00 0.00 H new HETATM 133 N DAM A 7 6.498 0.889 12.473 1.00 0.00 N HETATM 134 CM DAM A 7 5.918 1.825 11.470 1.00 0.00 C HETATM 135 CA DAM A 7 7.866 1.160 12.933 1.00 0.00 C HETATM 136 CB DAM A 7 8.093 2.088 13.876 1.00 0.00 C HETATM 137 C DAM A 7 9.067 0.595 12.129 1.00 0.00 C HETATM 138 O DAM A 7 10.055 0.142 12.717 1.00 0.00 O HETATM 0 HM3 DAM A 7 5.890 2.832 11.886 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.533 1.821 10.570 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.906 1.508 11.219 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.111 2.285 14.213 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.260 2.645 14.304 1.00 0.00 H new TER 144 DAM A 7