USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 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 8.687 0.786 10.643 1.00 0.00 N HETATM 2 CA DAL A 1 9.836 0.450 9.755 1.00 0.00 C HETATM 3 CB DAL A 1 10.146 1.697 8.900 1.00 0.00 C HETATM 4 C DAL A 1 9.684 -0.814 8.867 1.00 0.00 C HETATM 5 O DAL A 1 10.426 -0.983 7.891 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.270 1.957 8.305 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.402 2.531 9.553 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.985 1.484 8.237 1.00 0.00 H new HETATM 0 HA DAL A 1 10.663 0.179 10.411 1.00 0.00 H new ATOM 11 N LEU A 2 8.776 -1.728 9.263 1.00 0.00 N ATOM 12 CA LEU A 2 8.499 -2.997 8.535 1.00 0.00 C ATOM 13 C LEU A 2 7.567 -2.669 7.339 1.00 0.00 C ATOM 14 O LEU A 2 7.936 -2.877 6.177 1.00 0.00 O ATOM 15 CB LEU A 2 7.861 -4.047 9.501 1.00 0.00 C ATOM 16 CG LEU A 2 8.424 -4.107 10.951 1.00 0.00 C ATOM 17 CD1 LEU A 2 7.837 -5.227 11.834 1.00 0.00 C ATOM 18 CD2 LEU A 2 9.962 -4.224 10.921 1.00 0.00 C ATOM 0 H LEU A 2 8.207 -1.612 10.102 1.00 0.00 H new ATOM 0 HA LEU A 2 9.422 -3.437 8.158 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.791 -3.846 9.561 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.975 -5.034 9.052 1.00 0.00 H new ATOM 0 HG LEU A 2 8.112 -3.171 11.415 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.292 -5.186 12.824 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.759 -5.092 11.924 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.045 -6.196 11.379 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.344 -4.265 11.941 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.248 -5.132 10.390 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.383 -3.358 10.411 1.00 0.00 H new HETATM 30 C ACB A 3 4.039 -2.797 6.671 1.00 0.00 C HETATM 31 O ACB A 3 3.331 -2.885 5.643 1.00 0.00 O HETATM 32 OXT ACB A 3 3.766 -3.441 7.709 1.00 0.00 O HETATM 33 CA ACB A 3 5.285 -1.866 6.641 1.00 0.00 C HETATM 34 N ACB A 3 6.333 -2.218 7.640 1.00 0.00 N HETATM 35 CB ACB A 3 4.975 -0.337 6.434 1.00 0.00 C HETATM 36 CG ACB A 3 4.040 0.318 7.493 1.00 0.00 C HETATM 37 C4 ACB A 3 6.261 0.506 6.251 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.188 0.085 8.699 1.00 0.00 O HETATM 0 HXT ACB A 3 3.317 -4.277 7.466 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.404 -0.328 5.506 1.00 0.00 H new HETATM 0 HA ACB A 3 5.782 -2.097 5.699 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.890 0.407 7.136 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.807 0.152 5.376 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.993 1.553 6.112 1.00 0.00 H new ATOM 45 N ARG A 4 3.082 1.139 7.018 1.00 0.00 N ATOM 46 CA ARG A 4 2.055 1.802 7.870 1.00 0.00 C ATOM 47 C ARG A 4 0.717 1.015 7.861 1.00 0.00 C ATOM 48 O ARG A 4 -0.353 1.600 8.065 1.00 0.00 O ATOM 49 CB ARG A 4 1.860 3.276 7.408 1.00 0.00 C ATOM 50 CG ARG A 4 2.887 3.861 6.402 1.00 0.00 C ATOM 51 CD ARG A 4 3.144 5.383 6.443 1.00 0.00 C ATOM 52 NE ARG A 4 3.967 5.842 5.293 1.00 0.00 N ATOM 53 CZ ARG A 4 3.882 7.054 4.719 1.00 0.00 C ATOM 54 NH1 ARG A 4 3.042 8.003 5.112 1.00 0.00 N ATOM 55 NH2 ARG A 4 4.680 7.317 3.707 1.00 0.00 N ATOM 0 HA ARG A 4 2.407 1.808 8.902 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.869 3.359 6.961 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.863 3.908 8.296 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.839 3.356 6.563 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.555 3.604 5.396 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.191 5.911 6.440 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.648 5.640 7.375 1.00 0.00 H new ATOM 0 HE ARG A 4 4.648 5.187 4.910 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.410 7.833 5.894 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.028 8.903 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.339 6.610 3.380 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.640 8.228 3.249 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.434 -2.817 1.474 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.839 -3.256 2.788 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.837 -3.197 3.841 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.112 -4.578 3.975 1.00 0.00 C HETATM 73 C4 1ZN A 5 -3.687 -4.739 3.405 1.00 0.00 C HETATM 74 C5 1ZN A 5 -3.438 -5.611 2.336 1.00 0.00 C HETATM 75 C6 1ZN A 5 -2.151 -5.754 1.824 1.00 0.00 C HETATM 76 C7 1ZN A 5 -1.100 -5.028 2.376 1.00 0.00 C HETATM 77 C8 1ZN A 5 -1.331 -4.157 3.435 1.00 0.00 C HETATM 78 C9 1ZN A 5 -2.618 -4.011 3.948 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.973 -1.905 3.644 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.832 -0.656 3.344 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.010 -1.607 4.798 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.864 -0.885 4.813 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.353 -0.213 3.534 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.202 -0.797 5.994 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.062 -1.397 6.392 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.361 -1.246 7.750 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.804 -0.320 7.697 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.027 -2.608 8.472 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.127 -3.695 8.367 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.442 -2.400 9.945 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.373 -2.269 10.864 1.00 0.00 O HETATM 0 H9 1ZN A 5 -0.092 -5.142 1.977 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -1.967 -6.434 0.992 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -4.259 -6.182 1.902 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.071 -4.825 5.036 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.743 -5.327 3.497 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -6.262 -3.069 4.837 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.118 -1.775 1.520 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.049 -3.324 8.814 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.303 -3.934 7.318 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.803 -4.592 8.894 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.813 -3.008 7.905 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.106 -0.775 8.391 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.586 -2.062 5.671 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.662 -0.141 6.734 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.605 -3.432 1.124 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -2.171 -0.971 2.772 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.099 0.494 3.171 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.425 0.317 3.747 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.291 -2.044 5.756 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.404 -0.819 2.430 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.516 -0.477 4.173 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -5.183 0.210 3.217 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.362 -2.132 2.770 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -2.796 -3.326 4.777 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -0.505 -3.589 3.864 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.273 -2.912 0.784 1.00 0.00 H new HETATM 119 N FGA A 6 1.775 -2.376 10.137 1.00 0.00 N HETATM 120 CA FGA A 6 2.424 -2.178 11.463 1.00 0.00 C HETATM 121 C FGA A 6 2.019 -3.362 12.368 1.00 0.00 C HETATM 122 O FGA A 6 1.795 -4.487 11.863 1.00 0.00 O HETATM 123 CB FGA A 6 3.970 -1.949 11.441 1.00 0.00 C HETATM 124 CG FGA A 6 4.579 -1.166 12.632 1.00 0.00 C HETATM 125 CD FGA A 6 5.521 0.019 12.305 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.223 0.684 11.308 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.757 -0.785 13.238 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.131 -1.873 13.252 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.457 -2.923 11.391 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.222 -1.419 10.522 1.00 0.00 H new HETATM 0 HA FGA A 6 2.058 -1.232 11.863 1.00 0.00 H new HETATM 133 N DAM A 7 6.630 0.335 13.049 1.00 0.00 N HETATM 134 CM DAM A 7 7.034 -0.500 14.215 1.00 0.00 C HETATM 135 CA DAM A 7 7.501 1.465 12.697 1.00 0.00 C HETATM 136 CB DAM A 7 7.349 2.649 13.312 1.00 0.00 C HETATM 137 C DAM A 7 8.816 1.188 11.922 1.00 0.00 C HETATM 138 O DAM A 7 9.911 1.403 12.453 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.015 -0.937 14.027 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.079 0.121 15.109 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.304 -1.296 14.363 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.996 3.486 13.050 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.579 2.773 14.073 1.00 0.00 H new TER 144 DAM A 7