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 120:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.656 0.831 10.474 1.00 0.00 N HETATM 2 CA DAL A 1 9.979 0.377 9.960 1.00 0.00 C HETATM 3 CB DAL A 1 10.644 1.576 9.253 1.00 0.00 C HETATM 4 C DAL A 1 9.973 -0.880 9.048 1.00 0.00 C HETATM 5 O DAL A 1 10.822 -1.010 8.159 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.012 1.909 8.430 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.774 2.392 9.964 1.00 0.00 H new HETATM 0 HB1 DAL A 1 11.617 1.275 8.865 1.00 0.00 H new HETATM 0 HA DAL A 1 10.548 0.040 10.826 1.00 0.00 H new ATOM 11 N LEU A 2 8.964 -1.752 9.233 1.00 0.00 N ATOM 12 CA LEU A 2 8.758 -2.978 8.412 1.00 0.00 C ATOM 13 C LEU A 2 7.699 -2.653 7.326 1.00 0.00 C ATOM 14 O LEU A 2 7.934 -2.876 6.132 1.00 0.00 O ATOM 15 CB LEU A 2 8.317 -4.170 9.319 1.00 0.00 C ATOM 16 CG LEU A 2 8.966 -4.266 10.730 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.122 -5.004 11.790 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.361 -4.917 10.633 1.00 0.00 C ATOM 0 H LEU A 2 8.259 -1.632 9.960 1.00 0.00 H new ATOM 0 HA LEU A 2 9.686 -3.280 7.927 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.236 -4.115 9.447 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.528 -5.097 8.786 1.00 0.00 H new ATOM 0 HG LEU A 2 9.039 -3.235 11.077 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.660 -5.018 12.738 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.170 -4.489 11.920 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.939 -6.027 11.462 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.804 -4.978 11.627 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.266 -5.919 10.216 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.000 -4.314 9.988 1.00 0.00 H new HETATM 30 C ACB A 3 4.100 -2.815 7.155 1.00 0.00 C HETATM 31 O ACB A 3 3.165 -2.814 6.323 1.00 0.00 O HETATM 32 OXT ACB A 3 4.060 -3.529 8.182 1.00 0.00 O HETATM 33 CA ACB A 3 5.336 -1.906 6.889 1.00 0.00 C HETATM 34 N ACB A 3 6.507 -2.201 7.761 1.00 0.00 N HETATM 35 CB ACB A 3 5.007 -0.392 6.615 1.00 0.00 C HETATM 36 CG ACB A 3 4.092 0.307 7.663 1.00 0.00 C HETATM 37 C4 ACB A 3 6.281 0.451 6.360 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.237 0.095 8.873 1.00 0.00 O HETATM 0 HXT ACB A 3 4.818 -4.151 8.178 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.413 -0.433 5.702 1.00 0.00 H new HETATM 0 HA ACB A 3 5.701 -2.210 5.908 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.932 0.400 7.233 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.809 0.059 5.491 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.000 1.488 6.176 1.00 0.00 H new ATOM 45 N ARG A 4 3.153 1.140 7.174 1.00 0.00 N ATOM 46 CA ARG A 4 2.135 1.834 8.013 1.00 0.00 C ATOM 47 C ARG A 4 0.770 1.095 7.977 1.00 0.00 C ATOM 48 O ARG A 4 -0.279 1.710 8.196 1.00 0.00 O ATOM 49 CB ARG A 4 2.000 3.317 7.558 1.00 0.00 C ATOM 50 CG ARG A 4 2.630 3.713 6.196 1.00 0.00 C ATOM 51 CD ARG A 4 2.931 5.208 5.952 1.00 0.00 C ATOM 52 NE ARG A 4 3.758 5.420 4.733 1.00 0.00 N ATOM 53 CZ ARG A 4 3.420 6.210 3.701 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.295 6.911 3.640 1.00 0.00 N ATOM 55 NH2 ARG A 4 4.255 6.295 2.688 1.00 0.00 N ATOM 0 HA ARG A 4 2.469 1.821 9.050 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.938 3.561 7.520 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.445 3.946 8.329 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.563 3.161 6.085 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.961 3.372 5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.993 5.755 5.853 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.450 5.619 6.818 1.00 0.00 H new ATOM 0 HE ARG A 4 4.650 4.928 4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.625 6.868 4.408 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.100 7.492 2.825 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.129 5.770 2.702 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.028 6.886 1.888 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.323 -3.646 5.336 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.333 -3.516 3.898 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.040 -3.466 3.233 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.108 -4.220 1.866 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.607 -5.682 1.852 1.00 0.00 C HETATM 74 C5 1ZN A 5 -6.961 -5.971 1.646 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.406 -7.290 1.631 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.500 -8.331 1.810 1.00 0.00 C HETATM 77 C8 1ZN A 5 -5.150 -8.057 2.005 1.00 0.00 C HETATM 78 C9 1ZN A 5 -4.703 -6.738 2.022 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.517 -1.989 3.253 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.652 -0.954 3.088 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.666 -1.638 4.478 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.600 -0.811 4.597 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.067 -0.053 3.375 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.043 -0.688 5.828 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.971 -1.311 6.357 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.388 -1.118 7.764 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.813 -0.236 7.773 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.172 -2.454 8.576 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.375 -3.430 8.569 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.352 -2.192 10.021 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.408 -1.818 10.921 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.849 -9.364 1.797 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.463 -7.507 1.479 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.672 -5.158 1.496 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.752 -3.644 1.202 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.109 -4.207 1.431 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.262 -4.019 3.759 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.814 -4.569 5.614 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.245 -2.939 9.005 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.600 -3.723 7.543 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.128 -4.316 9.153 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.610 -2.975 8.024 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.168 -0.591 8.313 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.462 -2.031 5.715 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.538 0.023 6.490 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.800 -2.796 5.775 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.758 -0.766 2.611 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.851 0.590 2.975 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.213 0.556 3.669 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.967 -2.133 5.401 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.157 -1.117 2.136 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.368 -1.066 3.902 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -5.233 0.052 3.109 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.861 -1.933 2.384 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -3.644 -6.527 2.168 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.442 -8.874 2.144 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.348 -3.671 5.706 1.00 0.00 H new HETATM 119 N FGA A 6 1.670 -2.400 10.214 1.00 0.00 N HETATM 120 CA FGA A 6 2.370 -2.175 11.509 1.00 0.00 C HETATM 121 C FGA A 6 1.717 -3.096 12.564 1.00 0.00 C HETATM 122 O FGA A 6 1.231 -4.198 12.217 1.00 0.00 O HETATM 123 CB FGA A 6 3.926 -2.316 11.480 1.00 0.00 C HETATM 124 CG FGA A 6 4.723 -1.490 12.521 1.00 0.00 C HETATM 125 CD FGA A 6 5.742 -0.453 11.986 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.210 -0.686 10.867 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.007 -0.963 13.151 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.260 -2.188 13.164 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.174 -3.368 11.620 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.274 -2.036 10.486 1.00 0.00 H new HETATM 0 HA FGA A 6 2.241 -1.124 11.767 1.00 0.00 H new HETATM 133 N DAM A 7 6.105 0.678 12.673 1.00 0.00 N HETATM 134 CM DAM A 7 5.527 0.978 14.013 1.00 0.00 C HETATM 135 CA DAM A 7 6.993 1.689 12.083 1.00 0.00 C HETATM 136 CB DAM A 7 6.681 2.992 12.171 1.00 0.00 C HETATM 137 C DAM A 7 8.449 1.291 11.723 1.00 0.00 C HETATM 138 O DAM A 7 9.352 1.397 12.560 1.00 0.00 O HETATM 0 HM3 DAM A 7 6.333 1.114 14.735 1.00 0.00 H new HETATM 0 HM2 DAM A 7 4.932 1.890 13.957 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.892 0.150 14.329 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.341 3.741 11.733 1.00 0.00 H new HETATM 0 HB1 DAM A 7 5.768 3.301 12.681 1.00 0.00 H new TER 144 DAM A 7