USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, 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 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= -3.73! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.819 0.756 10.811 1.00 0.00 N HETATM 2 CA DAL A 1 9.981 0.762 9.878 1.00 0.00 C HETATM 3 CB DAL A 1 10.109 2.185 9.297 1.00 0.00 C HETATM 4 C DAL A 1 9.971 -0.306 8.752 1.00 0.00 C HETATM 5 O DAL A 1 10.643 -0.141 7.728 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.194 2.444 8.764 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.270 2.896 10.107 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.953 2.222 8.608 1.00 0.00 H new HETATM 0 HA DAL A 1 10.852 0.477 10.468 1.00 0.00 H new ATOM 11 N LEU A 2 9.253 -1.422 8.987 1.00 0.00 N ATOM 12 CA LEU A 2 9.166 -2.572 8.045 1.00 0.00 C ATOM 13 C LEU A 2 7.855 -2.422 7.228 1.00 0.00 C ATOM 14 O LEU A 2 7.843 -2.661 6.015 1.00 0.00 O ATOM 15 CB LEU A 2 9.211 -3.921 8.830 1.00 0.00 C ATOM 16 CG LEU A 2 10.329 -4.081 9.901 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.987 -5.031 11.067 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.645 -4.531 9.235 1.00 0.00 C ATOM 0 H LEU A 2 8.711 -1.559 9.840 1.00 0.00 H new ATOM 0 HA LEU A 2 10.016 -2.578 7.362 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.248 -4.058 9.323 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.317 -4.730 8.107 1.00 0.00 H new ATOM 0 HG LEU A 2 10.435 -3.093 10.348 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.828 -5.075 11.759 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.105 -4.662 11.591 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.786 -6.029 10.676 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.419 -4.639 9.995 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.491 -5.487 8.735 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.956 -3.785 8.504 1.00 0.00 H new HETATM 30 C ACB A 3 4.263 -2.624 8.119 1.00 0.00 C HETATM 31 O ACB A 3 3.132 -2.729 7.592 1.00 0.00 O HETATM 32 OXT ACB A 3 4.492 -3.067 9.266 1.00 0.00 O HETATM 33 CA ACB A 3 5.398 -1.927 7.314 1.00 0.00 C HETATM 34 N ACB A 3 6.752 -2.074 7.919 1.00 0.00 N HETATM 35 CB ACB A 3 5.028 -0.522 6.712 1.00 0.00 C HETATM 36 CG ACB A 3 4.033 0.337 7.546 1.00 0.00 C HETATM 37 C4 ACB A 3 6.281 0.309 6.340 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.192 0.487 8.764 1.00 0.00 O HETATM 0 HXT ACB A 3 5.200 -3.743 9.220 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.485 -0.783 5.803 1.00 0.00 H new HETATM 0 HA ACB A 3 5.493 -2.514 6.400 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.886 0.474 7.231 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.868 -0.231 5.597 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.971 1.270 5.929 1.00 0.00 H new HETATM 0 H ACB A 3 6.869 -2.597 8.787 1.00 0.00 H new ATOM 45 N ARG A 4 3.010 0.894 6.868 1.00 0.00 N ATOM 46 CA ARG A 4 1.904 1.660 7.509 1.00 0.00 C ATOM 47 C ARG A 4 0.597 0.825 7.570 1.00 0.00 C ATOM 48 O ARG A 4 -0.503 1.386 7.578 1.00 0.00 O ATOM 49 CB ARG A 4 1.693 3.007 6.757 1.00 0.00 C ATOM 50 CG ARG A 4 2.617 3.314 5.548 1.00 0.00 C ATOM 51 CD ARG A 4 2.620 4.756 4.995 1.00 0.00 C ATOM 52 NE ARG A 4 1.242 5.287 4.812 1.00 0.00 N ATOM 53 CZ ARG A 4 0.460 5.048 3.746 1.00 0.00 C ATOM 54 NH1 ARG A 4 0.822 4.299 2.713 1.00 0.00 N ATOM 55 NH2 ARG A 4 -0.739 5.590 3.725 1.00 0.00 N ATOM 0 HA ARG A 4 2.182 1.880 8.540 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.661 3.036 6.406 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.807 3.815 7.479 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.638 3.062 5.834 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.339 2.643 4.735 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.171 5.404 5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.146 4.777 4.041 1.00 0.00 H new ATOM 0 HE ARG A 4 0.862 5.877 5.552 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.744 3.864 2.697 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.178 4.158 1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.049 6.172 4.503 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.358 5.428 2.930 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.428 -1.154 2.467 1.00 0.00 C HETATM 70 O1 1ZN A 5 -5.209 -1.926 2.417 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.283 -3.317 2.834 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.108 -4.147 1.793 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.526 -4.621 2.178 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.756 -5.950 2.561 1.00 0.00 C HETATM 75 C6 1ZN A 5 -9.036 -6.374 2.907 1.00 0.00 C HETATM 76 C7 1ZN A 5 -10.096 -5.473 2.885 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.883 -4.150 2.512 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.603 -3.724 2.164 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.845 -3.807 3.218 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.877 -3.799 2.011 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.222 -3.064 4.408 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.325 -2.048 4.428 1.00 0.00 C HETATM 83 C14 1ZN A 5 -1.798 -1.434 3.123 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.898 -1.623 5.643 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.827 -2.007 6.368 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.397 -1.470 7.741 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.741 -0.512 7.652 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.181 -2.576 8.843 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.288 -3.658 8.917 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.124 -1.965 10.246 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.762 -1.424 10.916 1.00 0.00 O HETATM 0 H9 1ZN A 5 -11.097 -5.805 3.161 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -9.208 -7.411 3.195 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.926 -6.656 2.588 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.195 -3.548 0.887 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.523 -5.030 1.536 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.856 -3.465 3.750 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -7.175 -1.611 1.819 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.245 -3.185 9.136 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.351 -4.180 7.962 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.047 -4.372 9.705 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.707 -3.111 8.507 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.258 -0.903 8.094 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.198 -2.783 5.932 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.515 -0.852 6.105 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -6.802 -1.130 3.491 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.297 -2.203 2.535 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.631 -1.026 2.551 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.092 -0.637 3.355 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.552 -3.406 5.389 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -3.260 -4.459 1.233 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.793 -2.786 1.619 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -1.895 -4.147 2.330 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.991 -4.838 3.539 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.438 -2.685 1.879 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.716 -3.448 2.492 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -6.229 -0.137 2.130 1.00 0.00 H new HETATM 119 N FGA A 6 1.401 -2.067 10.664 1.00 0.00 N HETATM 120 CA FGA A 6 1.900 -1.522 11.958 1.00 0.00 C HETATM 121 C FGA A 6 1.066 -2.158 13.091 1.00 0.00 C HETATM 122 O FGA A 6 1.377 -3.286 13.540 1.00 0.00 O HETATM 123 CB FGA A 6 3.438 -1.653 12.208 1.00 0.00 C HETATM 124 CG FGA A 6 4.375 -0.996 11.163 1.00 0.00 C HETATM 125 CD FGA A 6 5.479 -0.044 11.687 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.446 1.110 11.249 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.859 -1.793 10.598 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.756 -0.438 10.461 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.661 -1.221 13.183 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.684 -2.713 12.265 1.00 0.00 H new HETATM 0 HA FGA A 6 1.764 -0.441 11.926 1.00 0.00 H new HETATM 133 N DAM A 7 6.487 -0.443 12.529 1.00 0.00 N HETATM 134 CM DAM A 7 6.519 -1.824 13.086 1.00 0.00 C HETATM 135 CA DAM A 7 7.573 0.466 12.921 1.00 0.00 C HETATM 136 CB DAM A 7 7.561 1.045 14.132 1.00 0.00 C HETATM 137 C DAM A 7 8.901 0.439 12.118 1.00 0.00 C HETATM 138 O DAM A 7 9.969 0.183 12.684 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.439 -2.320 12.776 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.480 -1.778 14.174 1.00 0.00 H new HETATM 0 HM1 DAM A 7 5.661 -2.386 12.716 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.367 1.719 14.422 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.745 0.841 14.826 1.00 0.00 H new TER 144 DAM A 7