USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, 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 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 0:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.317 1.235 10.252 1.00 0.00 N HETATM 2 CA DAL A 1 9.436 1.044 9.286 1.00 0.00 C HETATM 3 CB DAL A 1 9.476 2.280 8.364 1.00 0.00 C HETATM 4 C DAL A 1 9.423 -0.271 8.462 1.00 0.00 C HETATM 5 O DAL A 1 9.758 -0.267 7.273 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.528 2.369 7.833 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.641 3.176 8.963 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.287 2.170 7.644 1.00 0.00 H new HETATM 0 HA DAL A 1 10.344 0.942 9.881 1.00 0.00 H new HETATM 0 H DAL A 1 7.746 2.079 10.211 1.00 0.00 H new ATOM 11 N LEU A 2 9.101 -1.396 9.130 1.00 0.00 N ATOM 12 CA LEU A 2 9.031 -2.746 8.504 1.00 0.00 C ATOM 13 C LEU A 2 7.870 -2.734 7.474 1.00 0.00 C ATOM 14 O LEU A 2 8.085 -2.985 6.283 1.00 0.00 O ATOM 15 CB LEU A 2 8.827 -3.842 9.597 1.00 0.00 C ATOM 16 CG LEU A 2 7.741 -3.571 10.679 1.00 0.00 C ATOM 17 CD1 LEU A 2 6.425 -4.354 10.496 1.00 0.00 C ATOM 18 CD2 LEU A 2 8.312 -3.839 12.087 1.00 0.00 C ATOM 0 H LEU A 2 8.879 -1.402 10.126 1.00 0.00 H new ATOM 0 HA LEU A 2 9.963 -2.984 7.992 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.579 -4.778 9.096 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.779 -3.995 10.105 1.00 0.00 H new ATOM 0 HG LEU A 2 7.478 -2.520 10.558 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.734 -4.097 11.299 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.978 -4.096 9.536 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.631 -5.424 10.524 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.543 -3.646 12.834 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.634 -4.878 12.157 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.164 -3.183 12.265 1.00 0.00 H new HETATM 30 C ACB A 3 4.204 -3.092 7.578 1.00 0.00 C HETATM 31 O ACB A 3 4.216 -3.575 8.733 1.00 0.00 O HETATM 32 OXT ACB A 3 3.230 -3.262 6.810 1.00 0.00 O HETATM 33 CA ACB A 3 5.434 -2.268 7.101 1.00 0.00 C HETATM 34 N ACB A 3 6.646 -2.433 7.951 1.00 0.00 N HETATM 35 CB ACB A 3 5.110 -0.817 6.586 1.00 0.00 C HETATM 36 CG ACB A 3 4.321 0.097 7.569 1.00 0.00 C HETATM 37 C4 ACB A 3 6.369 -0.085 6.057 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.552 0.067 8.784 1.00 0.00 O HETATM 0 HXT ACB A 3 2.548 -3.802 7.261 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.424 -1.001 5.759 1.00 0.00 H new HETATM 0 HA ACB A 3 5.744 -2.744 6.171 1.00 0.00 H new HETATM 0 H43 ACB A 3 7.105 -0.002 6.857 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.796 -0.649 5.228 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.093 0.912 5.713 1.00 0.00 H new HETATM 0 H ACB A 3 6.618 -3.046 8.765 1.00 0.00 H new ATOM 45 N ARG A 4 3.391 0.902 7.020 1.00 0.00 N ATOM 46 CA ARG A 4 2.482 1.786 7.802 1.00 0.00 C ATOM 47 C ARG A 4 1.149 1.081 8.168 1.00 0.00 C ATOM 48 O ARG A 4 0.405 1.582 9.024 1.00 0.00 O ATOM 49 CB ARG A 4 2.233 3.107 7.013 1.00 0.00 C ATOM 50 CG ARG A 4 2.531 3.106 5.490 1.00 0.00 C ATOM 51 CD ARG A 4 4.006 3.224 5.046 1.00 0.00 C ATOM 52 NE ARG A 4 4.290 2.411 3.833 1.00 0.00 N ATOM 53 CZ ARG A 4 5.043 2.812 2.796 1.00 0.00 C ATOM 54 NH1 ARG A 4 5.639 3.995 2.725 1.00 0.00 N ATOM 55 NH2 ARG A 4 5.200 1.981 1.788 1.00 0.00 N ATOM 0 HA ARG A 4 2.968 2.024 8.748 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.189 3.387 7.150 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.836 3.890 7.472 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.127 2.185 5.070 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.978 3.931 5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.242 4.269 4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.656 2.901 5.859 1.00 0.00 H new ATOM 0 HE ARG A 4 3.882 1.478 3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.538 4.663 3.489 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.198 4.236 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.756 1.063 1.810 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.766 2.255 0.985 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -1.375 3.132 2.162 1.00 0.00 C HETATM 70 O1 1ZN A 5 -2.492 2.777 1.313 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.581 2.042 1.937 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.877 2.156 1.069 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.328 3.556 0.600 1.00 0.00 C HETATM 74 C5 1ZN A 5 -6.671 3.941 0.699 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.076 5.204 0.276 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.143 6.093 -0.247 1.00 0.00 C HETATM 77 C8 1ZN A 5 -4.805 5.725 -0.351 1.00 0.00 C HETATM 78 C9 1ZN A 5 -4.398 4.461 0.070 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.067 0.617 2.336 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.056 0.042 1.319 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.487 0.529 3.753 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.852 -0.248 4.801 1.00 0.00 C HETATM 83 C14 1ZN A 5 -4.040 -1.208 4.679 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.106 -0.153 5.931 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.225 -1.025 6.461 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.401 -0.845 7.744 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.845 -0.058 7.518 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.141 -2.172 8.555 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.293 -3.207 8.511 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.330 -1.894 10.016 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.440 -1.421 10.858 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.461 7.082 -0.577 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.123 5.496 0.355 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.404 3.247 1.110 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -4.737 1.538 0.182 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.697 1.717 1.638 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.904 2.473 2.885 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -1.725 3.762 2.980 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.198 -2.762 8.925 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.475 -3.505 7.478 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.018 -4.083 9.098 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.681 -2.649 8.021 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.041 -0.251 8.396 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -1.082 -1.960 5.919 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.240 0.769 6.496 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -0.925 2.226 2.569 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.943 -0.642 4.450 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.848 -1.925 3.880 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -4.175 -1.741 5.620 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -1.648 1.197 3.948 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.529 -0.036 0.340 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.191 0.702 1.253 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -1.733 -0.947 1.646 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.968 0.003 2.322 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -3.350 4.174 -0.013 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.077 6.425 -0.761 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -0.632 3.676 1.578 1.00 0.00 H new HETATM 119 N FGA A 6 1.614 -2.201 10.286 1.00 0.00 N HETATM 120 CA FGA A 6 2.253 -2.028 11.621 1.00 0.00 C HETATM 121 C FGA A 6 1.613 -3.050 12.585 1.00 0.00 C HETATM 122 O FGA A 6 2.152 -4.167 12.762 1.00 0.00 O HETATM 123 CB FGA A 6 3.815 -2.087 11.645 1.00 0.00 C HETATM 124 CG FGA A 6 4.506 -1.781 12.997 1.00 0.00 C HETATM 125 CD FGA A 6 5.793 -0.918 12.967 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.770 -1.388 13.559 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.781 -1.281 13.639 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.750 -2.731 13.472 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.122 -3.083 11.325 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.193 -1.383 10.904 1.00 0.00 H new HETATM 0 HA FGA A 6 2.058 -1.005 11.942 1.00 0.00 H new HETATM 133 N DAM A 7 5.881 0.290 12.321 1.00 0.00 N HETATM 134 CM DAM A 7 4.704 0.865 11.612 1.00 0.00 C HETATM 135 CA DAM A 7 7.093 1.117 12.391 1.00 0.00 C HETATM 136 CB DAM A 7 7.038 2.345 12.931 1.00 0.00 C HETATM 137 C DAM A 7 8.311 0.743 11.506 1.00 0.00 C HETATM 138 O DAM A 7 9.233 0.061 11.966 1.00 0.00 O HETATM 0 HM3 DAM A 7 4.398 1.788 12.104 1.00 0.00 H new HETATM 0 HM2 DAM A 7 4.971 1.077 10.577 1.00 0.00 H new HETATM 0 HM1 DAM A 7 3.881 0.151 11.635 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.938 2.958 12.983 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.094 2.729 13.318 1.00 0.00 H new TER 144 DAM A 7