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 8.705 0.687 10.726 1.00 0.00 N HETATM 2 CA DAL A 1 9.801 0.472 9.739 1.00 0.00 C HETATM 3 CB DAL A 1 9.717 1.602 8.692 1.00 0.00 C HETATM 4 C DAL A 1 9.861 -0.921 9.057 1.00 0.00 C HETATM 5 O DAL A 1 10.891 -1.288 8.478 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.747 1.567 8.195 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.836 2.566 9.187 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.508 1.473 7.953 1.00 0.00 H new HETATM 0 HA DAL A 1 10.733 0.498 10.304 1.00 0.00 H new ATOM 11 N LEU A 2 8.727 -1.650 9.063 1.00 0.00 N ATOM 12 CA LEU A 2 8.574 -2.964 8.378 1.00 0.00 C ATOM 13 C LEU A 2 7.520 -2.795 7.252 1.00 0.00 C ATOM 14 O LEU A 2 7.743 -3.224 6.114 1.00 0.00 O ATOM 15 CB LEU A 2 8.157 -4.065 9.404 1.00 0.00 C ATOM 16 CG LEU A 2 8.923 -4.099 10.759 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.136 -4.702 11.941 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.263 -4.846 10.595 1.00 0.00 C ATOM 0 H LEU A 2 7.881 -1.347 9.545 1.00 0.00 H new ATOM 0 HA LEU A 2 9.519 -3.284 7.940 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.095 -3.943 9.619 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.275 -5.037 8.924 1.00 0.00 H new ATOM 0 HG LEU A 2 9.087 -3.053 11.017 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.754 -4.681 12.838 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.231 -4.119 12.110 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.866 -5.733 11.711 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.789 -4.863 11.549 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.072 -5.868 10.268 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.876 -4.335 9.852 1.00 0.00 H new HETATM 30 C ACB A 3 4.085 -2.773 6.744 1.00 0.00 C HETATM 31 O ACB A 3 4.054 -3.574 7.706 1.00 0.00 O HETATM 32 OXT ACB A 3 3.168 -2.740 5.893 1.00 0.00 O HETATM 33 CA ACB A 3 5.297 -1.805 6.618 1.00 0.00 C HETATM 34 N ACB A 3 6.410 -2.095 7.564 1.00 0.00 N HETATM 35 CB ACB A 3 4.926 -0.293 6.389 1.00 0.00 C HETATM 36 CG ACB A 3 3.976 0.344 7.445 1.00 0.00 C HETATM 37 C4 ACB A 3 6.177 0.596 6.180 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.134 0.126 8.652 1.00 0.00 O HETATM 0 HXT ACB A 3 2.323 -3.006 6.312 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.346 -0.323 5.467 1.00 0.00 H new HETATM 0 HA ACB A 3 5.748 -2.048 5.656 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.817 0.536 7.060 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.728 0.249 5.306 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.867 1.630 6.026 1.00 0.00 H new ATOM 45 N ARG A 4 2.992 1.131 6.967 1.00 0.00 N ATOM 46 CA ARG A 4 1.932 1.748 7.814 1.00 0.00 C ATOM 47 C ARG A 4 0.630 0.904 7.797 1.00 0.00 C ATOM 48 O ARG A 4 -0.462 1.437 8.028 1.00 0.00 O ATOM 49 CB ARG A 4 1.677 3.213 7.353 1.00 0.00 C ATOM 50 CG ARG A 4 2.754 4.276 7.702 1.00 0.00 C ATOM 51 CD ARG A 4 2.771 5.578 6.872 1.00 0.00 C ATOM 52 NE ARG A 4 4.153 5.983 6.497 1.00 0.00 N ATOM 53 CZ ARG A 4 4.710 7.173 6.777 1.00 0.00 C ATOM 54 NH1 ARG A 4 4.090 8.146 7.432 1.00 0.00 N ATOM 55 NH2 ARG A 4 5.945 7.387 6.376 1.00 0.00 N ATOM 0 HA ARG A 4 2.277 1.768 8.848 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.550 3.207 6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.731 3.540 7.783 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.630 4.548 8.750 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.733 3.805 7.608 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.176 5.440 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.301 6.378 7.444 1.00 0.00 H new ATOM 0 HE ARG A 4 4.721 5.305 5.988 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.132 8.013 7.756 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.571 9.027 7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.450 6.660 5.869 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.397 8.280 6.572 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.217 -0.949 0.474 1.00 0.00 C HETATM 70 O1 1ZN A 5 -5.451 0.183 0.941 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.005 0.152 2.325 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.959 -0.747 3.178 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.403 -0.261 3.436 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.641 0.943 4.110 1.00 0.00 C HETATM 75 C6 1ZN A 5 -8.945 1.374 4.343 1.00 0.00 C HETATM 76 C7 1ZN A 5 -10.018 0.608 3.899 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.795 -0.589 3.228 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.492 -1.024 2.998 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.466 -0.142 2.355 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.651 0.861 1.509 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.871 -0.241 3.764 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.673 -1.321 4.556 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.125 -2.712 4.098 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.075 -1.111 5.755 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.970 -1.678 6.282 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.353 -1.398 7.659 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.771 -0.421 7.599 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.003 -2.687 8.495 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.065 -3.809 8.462 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.440 -2.347 9.953 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.394 -2.191 10.852 1.00 0.00 O HETATM 0 H9 1ZN A 5 -11.038 0.948 4.078 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -9.124 2.310 4.872 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.801 1.546 4.454 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.020 -1.720 2.690 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.485 -0.905 4.147 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.090 1.115 2.828 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.620 -1.856 0.569 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.005 -3.429 8.863 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.216 -4.138 7.434 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.727 -4.651 9.066 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.863 -3.109 7.975 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.154 -0.921 8.224 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.460 -2.415 5.662 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.562 -0.371 6.390 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -7.123 -1.046 1.072 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.202 -2.708 3.930 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.615 -2.974 3.171 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.880 -3.445 4.866 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.558 0.709 4.197 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.980 0.813 0.471 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.805 1.870 1.892 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -1.592 0.609 1.566 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.381 -1.131 1.904 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.319 -1.964 2.474 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.639 -1.186 2.882 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -6.486 -0.800 -0.572 1.00 0.00 H new HETATM 119 N FGA A 6 1.767 -2.237 10.157 1.00 0.00 N HETATM 120 CA FGA A 6 2.386 -1.948 11.481 1.00 0.00 C HETATM 121 C FGA A 6 1.927 -3.045 12.465 1.00 0.00 C HETATM 122 O FGA A 6 1.853 -2.796 13.691 1.00 0.00 O HETATM 123 CB FGA A 6 3.938 -1.759 11.484 1.00 0.00 C HETATM 124 CG FGA A 6 4.561 -1.125 12.754 1.00 0.00 C HETATM 125 CD FGA A 6 5.488 0.102 12.563 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.014 1.038 11.912 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.747 -0.831 13.417 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.129 -1.898 13.271 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.400 -2.734 11.329 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.207 -1.140 10.628 1.00 0.00 H new HETATM 0 HA FGA A 6 2.035 -0.965 11.794 1.00 0.00 H new HETATM 133 N DAM A 7 6.748 0.193 13.102 1.00 0.00 N HETATM 134 CM DAM A 7 7.317 -0.923 13.907 1.00 0.00 C HETATM 135 CA DAM A 7 7.618 1.346 12.840 1.00 0.00 C HETATM 136 CB DAM A 7 7.451 2.491 13.519 1.00 0.00 C HETATM 137 C DAM A 7 8.891 1.161 11.973 1.00 0.00 C HETATM 138 O DAM A 7 10.001 1.476 12.415 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.191 -1.329 13.399 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.609 -0.551 14.889 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.568 -1.706 14.023 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.101 3.343 13.319 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.665 2.569 14.271 1.00 0.00 H new TER 144 DAM A 7