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 8.418 0.804 10.754 1.00 0.00 N HETATM 2 CA DAL A 1 9.346 0.798 9.588 1.00 0.00 C HETATM 3 CB DAL A 1 8.836 1.846 8.578 1.00 0.00 C HETATM 4 C DAL A 1 9.588 -0.573 8.900 1.00 0.00 C HETATM 5 O DAL A 1 10.573 -0.739 8.172 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.827 1.584 8.260 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.825 2.829 9.048 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.496 1.866 7.710 1.00 0.00 H new HETATM 0 HA DAL A 1 10.333 1.045 9.979 1.00 0.00 H new ATOM 11 N LEU A 2 8.641 -1.514 9.078 1.00 0.00 N ATOM 12 CA LEU A 2 8.649 -2.845 8.409 1.00 0.00 C ATOM 13 C LEU A 2 7.583 -2.819 7.281 1.00 0.00 C ATOM 14 O LEU A 2 7.867 -3.194 6.138 1.00 0.00 O ATOM 15 CB LEU A 2 8.370 -3.976 9.448 1.00 0.00 C ATOM 16 CG LEU A 2 9.058 -3.848 10.839 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.289 -4.491 12.011 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.489 -4.420 10.781 1.00 0.00 C ATOM 0 H LEU A 2 7.839 -1.378 9.694 1.00 0.00 H new ATOM 0 HA LEU A 2 9.626 -3.053 7.974 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.293 -4.031 9.607 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.675 -4.924 9.006 1.00 0.00 H new ATOM 0 HG LEU A 2 9.073 -2.779 11.049 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.849 -4.349 12.935 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.309 -4.022 12.104 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.164 -5.557 11.823 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.959 -4.324 11.760 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.449 -5.472 10.499 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.072 -3.868 10.043 1.00 0.00 H new HETATM 30 C ACB A 3 4.028 -3.004 6.890 1.00 0.00 C HETATM 31 O ACB A 3 3.949 -3.617 7.978 1.00 0.00 O HETATM 32 OXT ACB A 3 3.144 -3.117 6.011 1.00 0.00 O HETATM 33 CA ACB A 3 5.260 -2.087 6.639 1.00 0.00 C HETATM 34 N ACB A 3 6.380 -2.297 7.598 1.00 0.00 N HETATM 35 CB ACB A 3 4.923 -0.601 6.244 1.00 0.00 C HETATM 36 CG ACB A 3 4.078 0.203 7.276 1.00 0.00 C HETATM 37 C4 ACB A 3 6.184 0.200 5.833 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.277 0.078 8.491 1.00 0.00 O HETATM 0 HXT ACB A 3 2.280 -3.295 6.437 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.274 -0.720 5.377 1.00 0.00 H new HETATM 0 HA ACB A 3 5.688 -2.448 5.704 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.887 0.224 6.666 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.655 -0.278 4.974 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.898 1.218 5.570 1.00 0.00 H new ATOM 45 N ARG A 4 3.138 1.026 6.769 1.00 0.00 N ATOM 46 CA ARG A 4 2.166 1.789 7.601 1.00 0.00 C ATOM 47 C ARG A 4 0.814 1.041 7.747 1.00 0.00 C ATOM 48 O ARG A 4 -0.194 1.656 8.122 1.00 0.00 O ATOM 49 CB ARG A 4 1.969 3.213 6.999 1.00 0.00 C ATOM 50 CG ARG A 4 3.089 3.772 6.082 1.00 0.00 C ATOM 51 CD ARG A 4 2.771 5.033 5.247 1.00 0.00 C ATOM 52 NE ARG A 4 3.942 5.943 5.140 1.00 0.00 N ATOM 53 CZ ARG A 4 4.407 6.469 3.995 1.00 0.00 C ATOM 54 NH1 ARG A 4 3.870 6.241 2.803 1.00 0.00 N ATOM 55 NH2 ARG A 4 5.457 7.259 4.058 1.00 0.00 N ATOM 0 HA ARG A 4 2.574 1.884 8.607 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.040 3.210 6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.834 3.910 7.826 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.955 3.993 6.706 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.386 2.980 5.394 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.452 4.735 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.937 5.568 5.702 1.00 0.00 H new ATOM 0 HE ARG A 4 4.430 6.186 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.054 5.634 2.719 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.273 6.673 1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.894 7.456 4.959 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.835 7.674 3.206 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -2.327 3.539 1.474 1.00 0.00 C HETATM 70 O1 1ZN A 5 -2.379 2.112 1.693 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.695 1.519 1.873 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.552 1.704 0.578 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.282 3.047 0.361 1.00 0.00 C HETATM 74 C5 1ZN A 5 -4.622 4.130 -0.234 1.00 0.00 C HETATM 75 C6 1ZN A 5 -5.285 5.339 -0.429 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.613 5.474 -0.036 1.00 0.00 C HETATM 77 C8 1ZN A 5 -7.281 4.405 0.552 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.620 3.195 0.747 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.524 0.077 2.461 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.782 -0.874 1.496 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.867 0.028 3.845 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.860 -0.958 4.774 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.652 -2.249 4.539 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.143 -0.745 5.906 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.128 -1.461 6.432 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.366 -1.173 7.733 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.815 -0.288 7.527 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.026 -2.451 8.593 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.131 -3.538 8.621 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.465 -2.089 10.029 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.326 -1.709 10.899 1.00 0.00 O HETATM 0 H9 1ZN A 5 -7.131 6.420 -0.189 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -4.764 6.179 -0.889 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -3.583 4.026 -0.546 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -3.898 1.541 -0.278 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.302 0.913 0.561 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.300 2.031 2.621 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -2.887 3.789 0.573 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.045 -3.117 9.039 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.323 -3.888 7.607 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.803 -4.375 9.237 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.805 -2.913 8.060 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.075 -0.614 8.343 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.814 -2.341 5.871 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.431 0.138 6.477 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -2.766 4.054 2.328 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.709 -2.011 4.421 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.288 -2.740 3.637 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.523 -2.915 5.392 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.319 0.928 4.126 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -3.342 -0.957 0.565 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.788 -0.478 1.288 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.691 -1.859 1.954 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.549 -0.273 2.585 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -7.148 2.357 1.203 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -8.321 4.514 0.860 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -1.289 3.851 1.356 1.00 0.00 H new HETATM 119 N FGA A 6 1.789 -2.217 10.246 1.00 0.00 N HETATM 120 CA FGA A 6 2.442 -1.992 11.566 1.00 0.00 C HETATM 121 C FGA A 6 1.872 -3.028 12.558 1.00 0.00 C HETATM 122 O FGA A 6 1.657 -4.204 12.181 1.00 0.00 O HETATM 123 CB FGA A 6 4.006 -1.972 11.563 1.00 0.00 C HETATM 124 CG FGA A 6 4.702 -1.409 12.828 1.00 0.00 C HETATM 125 CD FGA A 6 5.589 -0.151 12.659 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.095 0.772 12.004 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.930 -1.179 13.562 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.319 -2.201 13.252 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.358 -2.992 11.407 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.336 -1.386 10.705 1.00 0.00 H new HETATM 0 HA FGA A 6 2.200 -0.975 11.874 1.00 0.00 H new HETATM 133 N DAM A 7 6.841 -0.023 13.210 1.00 0.00 N HETATM 134 CM DAM A 7 7.477 -1.158 13.935 1.00 0.00 C HETATM 135 CA DAM A 7 7.631 1.205 13.057 1.00 0.00 C HETATM 136 CB DAM A 7 7.491 2.219 13.925 1.00 0.00 C HETATM 137 C DAM A 7 8.737 1.280 11.974 1.00 0.00 C HETATM 138 O DAM A 7 9.831 1.795 12.230 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.385 -1.460 13.413 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.728 -0.847 14.949 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.784 -1.998 13.975 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.082 3.127 13.803 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.786 2.135 14.752 1.00 0.00 H new TER 144 DAM A 7