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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.417 0.869 10.696 1.00 0.00 N HETATM 2 CA DAL A 1 10.223 0.752 9.447 1.00 0.00 C HETATM 3 CB DAL A 1 10.043 2.062 8.651 1.00 0.00 C HETATM 4 C DAL A 1 9.950 -0.488 8.554 1.00 0.00 C HETATM 5 O DAL A 1 10.337 -0.506 7.379 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.989 2.200 8.411 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.392 2.903 9.251 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.621 2.010 7.729 1.00 0.00 H new HETATM 0 HA DAL A 1 11.255 0.593 9.761 1.00 0.00 H new ATOM 11 N LEU A 2 9.357 -1.544 9.145 1.00 0.00 N ATOM 12 CA LEU A 2 9.120 -2.853 8.474 1.00 0.00 C ATOM 13 C LEU A 2 7.898 -2.695 7.531 1.00 0.00 C ATOM 14 O LEU A 2 7.885 -3.248 6.424 1.00 0.00 O ATOM 15 CB LEU A 2 8.892 -3.972 9.539 1.00 0.00 C ATOM 16 CG LEU A 2 9.709 -3.869 10.860 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.936 -3.291 12.064 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.295 -5.246 11.234 1.00 0.00 C ATOM 0 H LEU A 2 9.024 -1.520 10.109 1.00 0.00 H new ATOM 0 HA LEU A 2 9.989 -3.149 7.886 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.833 -3.984 9.796 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.118 -4.932 9.075 1.00 0.00 H new ATOM 0 HG LEU A 2 10.502 -3.152 10.646 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.590 -3.260 12.935 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.597 -2.282 11.828 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.074 -3.922 12.280 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.864 -5.160 12.160 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.484 -5.961 11.372 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.952 -5.591 10.435 1.00 0.00 H new HETATM 30 C ACB A 3 4.395 -2.720 7.874 1.00 0.00 C HETATM 31 O ACB A 3 4.351 -2.929 9.107 1.00 0.00 O HETATM 32 OXT ACB A 3 3.542 -3.208 7.098 1.00 0.00 O HETATM 33 CA ACB A 3 5.543 -1.835 7.307 1.00 0.00 C HETATM 34 N ACB A 3 6.845 -2.003 8.011 1.00 0.00 N HETATM 35 CB ACB A 3 5.126 -0.371 6.908 1.00 0.00 C HETATM 36 CG ACB A 3 4.091 0.324 7.842 1.00 0.00 C HETATM 37 C4 ACB A 3 6.351 0.549 6.680 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.163 0.200 9.070 1.00 0.00 O HETATM 0 HXT ACB A 3 3.741 -2.933 6.179 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.602 -0.518 5.963 1.00 0.00 H new HETATM 0 HA ACB A 3 5.759 -2.254 6.324 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.940 0.604 7.596 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.966 0.143 5.877 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.010 1.548 6.407 1.00 0.00 H new ATOM 45 N ARG A 4 3.133 1.051 7.234 1.00 0.00 N ATOM 46 CA ARG A 4 2.039 1.759 7.957 1.00 0.00 C ATOM 47 C ARG A 4 0.685 1.015 7.804 1.00 0.00 C ATOM 48 O ARG A 4 -0.381 1.633 7.896 1.00 0.00 O ATOM 49 CB ARG A 4 1.947 3.232 7.459 1.00 0.00 C ATOM 50 CG ARG A 4 2.900 3.670 6.316 1.00 0.00 C ATOM 51 CD ARG A 4 3.209 5.178 6.177 1.00 0.00 C ATOM 52 NE ARG A 4 4.343 5.433 5.249 1.00 0.00 N ATOM 53 CZ ARG A 4 4.252 5.451 3.909 1.00 0.00 C ATOM 54 NH1 ARG A 4 3.126 5.244 3.239 1.00 0.00 N ATOM 55 NH2 ARG A 4 5.347 5.690 3.218 1.00 0.00 N ATOM 0 HA ARG A 4 2.271 1.769 9.022 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.924 3.411 7.129 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.125 3.886 8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.846 3.145 6.448 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.473 3.327 5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.322 5.698 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.444 5.592 7.158 1.00 0.00 H new ATOM 0 HE ARG A 4 5.259 5.607 5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.259 5.057 3.743 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.127 5.272 2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.230 5.854 3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.313 5.711 2.199 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.316 -3.153 4.919 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.304 -3.388 3.487 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.001 -3.564 2.867 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.137 -4.397 1.548 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.633 -5.857 1.640 1.00 0.00 C HETATM 74 C5 1ZN A 5 -4.780 -6.874 2.089 1.00 0.00 C HETATM 75 C6 1ZN A 5 -5.231 -8.190 2.173 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.537 -8.499 1.803 1.00 0.00 C HETATM 77 C8 1ZN A 5 -7.395 -7.500 1.355 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.943 -6.184 1.270 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.277 -2.176 2.809 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.235 -1.020 2.445 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.491 -1.821 4.076 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.373 -1.072 4.231 1.00 0.00 C HETATM 83 C14 1ZN A 5 -1.677 -0.456 3.012 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.922 -0.882 5.496 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.910 -1.486 6.153 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.445 -1.214 7.590 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.748 -0.323 7.650 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.292 -2.503 8.486 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.477 -3.500 8.411 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.083 -2.162 9.961 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.776 -1.806 10.775 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.889 -9.529 1.865 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -4.563 -8.975 2.527 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -3.756 -6.634 2.375 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.815 -3.859 0.886 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.161 -4.410 1.063 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.323 -4.182 3.456 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.856 -3.999 5.430 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.392 -3.003 8.734 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.596 -3.847 7.385 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.277 -4.352 9.061 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.549 -3.035 8.040 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.269 -0.664 8.045 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.363 -2.251 5.603 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.459 -0.126 6.069 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.756 -2.245 5.143 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.366 -1.249 2.332 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.368 0.213 2.498 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -0.802 0.107 3.338 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.896 -2.237 4.999 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.676 -1.208 1.466 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.025 -0.953 3.193 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.680 -0.082 2.419 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.549 -2.296 2.006 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -7.615 -5.404 0.913 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -8.418 -7.746 1.071 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.345 -3.038 5.260 1.00 0.00 H new HETATM 119 N FGA A 6 1.388 -2.282 10.278 1.00 0.00 N HETATM 120 CA FGA A 6 1.939 -2.064 11.645 1.00 0.00 C HETATM 121 C FGA A 6 1.255 -3.071 12.595 1.00 0.00 C HETATM 122 O FGA A 6 0.205 -2.748 13.199 1.00 0.00 O HETATM 123 CB FGA A 6 3.497 -2.096 11.768 1.00 0.00 C HETATM 124 CG FGA A 6 4.137 -1.155 12.819 1.00 0.00 C HETATM 125 CD FGA A 6 5.150 -0.097 12.314 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.670 0.846 11.678 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.332 -0.630 13.334 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.640 -1.774 13.562 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.798 -3.118 12.000 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.919 -1.853 10.793 1.00 0.00 H new HETATM 0 HA FGA A 6 1.708 -1.036 11.926 1.00 0.00 H new HETATM 133 N DAM A 7 6.496 -0.147 12.580 1.00 0.00 N HETATM 134 CM DAM A 7 7.072 -1.239 13.414 1.00 0.00 C HETATM 135 CA DAM A 7 7.412 0.911 12.134 1.00 0.00 C HETATM 136 CB DAM A 7 7.430 2.097 12.763 1.00 0.00 C HETATM 137 C DAM A 7 8.072 0.796 10.734 1.00 0.00 C HETATM 138 O DAM A 7 7.375 0.665 9.722 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.856 -1.750 12.854 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.494 -0.816 14.326 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.288 -1.951 13.673 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.111 2.880 12.430 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.764 2.277 13.607 1.00 0.00 H new TER 144 DAM A 7