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 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= -0.0109 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.323 0.753 10.732 1.00 0.00 N HETATM 2 CA DAL A 1 10.086 0.681 9.454 1.00 0.00 C HETATM 3 CB DAL A 1 9.565 1.806 8.535 1.00 0.00 C HETATM 4 C DAL A 1 10.093 -0.685 8.715 1.00 0.00 C HETATM 5 O DAL A 1 10.890 -0.887 7.791 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.501 1.661 8.350 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.722 2.771 9.017 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.104 1.781 7.588 1.00 0.00 H new HETATM 0 HA DAL A 1 11.136 0.808 9.719 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.518 0.088 11.481 1.00 0.00 H new ATOM 11 N LEU A 2 9.152 -1.580 9.077 1.00 0.00 N ATOM 12 CA LEU A 2 8.958 -2.901 8.418 1.00 0.00 C ATOM 13 C LEU A 2 7.770 -2.771 7.428 1.00 0.00 C ATOM 14 O LEU A 2 7.832 -3.277 6.302 1.00 0.00 O ATOM 15 CB LEU A 2 8.704 -4.010 9.488 1.00 0.00 C ATOM 16 CG LEU A 2 9.657 -4.041 10.718 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.035 -4.601 12.014 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.941 -4.826 10.379 1.00 0.00 C ATOM 0 H LEU A 2 8.497 -1.411 9.840 1.00 0.00 H new ATOM 0 HA LEU A 2 9.853 -3.194 7.869 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.683 -3.899 9.854 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.761 -4.979 8.991 1.00 0.00 H new ATOM 0 HG LEU A 2 9.882 -2.995 10.927 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.777 -4.581 12.812 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.178 -3.991 12.300 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.709 -5.628 11.847 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.599 -4.840 11.248 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.681 -5.848 10.104 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.452 -4.345 9.545 1.00 0.00 H new HETATM 30 C ACB A 3 4.277 -2.716 7.495 1.00 0.00 C HETATM 31 O ACB A 3 4.325 -3.272 8.616 1.00 0.00 O HETATM 32 OXT ACB A 3 3.296 -2.869 6.733 1.00 0.00 O HETATM 33 CA ACB A 3 5.471 -1.820 7.055 1.00 0.00 C HETATM 34 N ACB A 3 6.718 -2.036 7.841 1.00 0.00 N HETATM 35 CB ACB A 3 5.097 -0.334 6.696 1.00 0.00 C HETATM 36 CG ACB A 3 4.143 0.390 7.691 1.00 0.00 C HETATM 37 C4 ACB A 3 6.348 0.536 6.416 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.338 0.334 8.911 1.00 0.00 O HETATM 0 HXT ACB A 3 3.439 -2.359 5.909 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.519 -0.444 5.778 1.00 0.00 H new HETATM 0 HA ACB A 3 5.754 -2.197 6.072 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.985 0.553 7.300 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.903 0.116 5.577 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.038 1.552 6.173 1.00 0.00 H new ATOM 45 N ARG A 4 3.113 1.065 7.145 1.00 0.00 N ATOM 46 CA ARG A 4 2.073 1.787 7.932 1.00 0.00 C ATOM 47 C ARG A 4 0.854 0.881 8.251 1.00 0.00 C ATOM 48 O ARG A 4 0.132 1.132 9.225 1.00 0.00 O ATOM 49 CB ARG A 4 1.646 3.078 7.172 1.00 0.00 C ATOM 50 CG ARG A 4 2.537 3.543 5.989 1.00 0.00 C ATOM 51 CD ARG A 4 2.663 5.062 5.738 1.00 0.00 C ATOM 52 NE ARG A 4 1.594 5.568 4.836 1.00 0.00 N ATOM 53 CZ ARG A 4 1.709 5.701 3.504 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.804 5.396 2.821 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.672 6.159 2.837 1.00 0.00 N ATOM 0 HA ARG A 4 2.502 2.071 8.893 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.636 2.926 6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.595 3.892 7.895 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.539 3.145 6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.152 3.084 5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.616 5.592 6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.638 5.278 5.301 1.00 0.00 H new ATOM 0 HE ARG A 4 0.706 5.834 5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.625 5.036 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.825 5.521 1.809 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.186 6.401 3.332 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.726 6.272 1.825 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -8.885 -1.702 2.893 1.00 0.00 C HETATM 70 O1 1ZN A 5 -7.444 -1.628 2.796 1.00 0.00 O HETATM 71 C2 1ZN A 5 -6.705 -1.537 4.046 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.497 -2.961 4.655 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.697 -3.667 5.322 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.928 -3.537 6.698 1.00 0.00 C HETATM 75 C6 1ZN A 5 -9.010 -4.177 7.295 1.00 0.00 C HETATM 76 C7 1ZN A 5 -9.864 -4.960 6.526 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.644 -5.103 5.160 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.561 -4.464 4.560 1.00 0.00 C HETATM 79 C10 1ZN A 5 -5.452 -0.622 3.825 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.831 0.848 3.537 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.422 -0.680 4.959 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.356 -1.498 5.130 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.043 -2.589 4.100 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.579 -1.285 6.221 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.248 -1.439 6.378 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.427 -1.190 7.651 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.655 -0.184 7.451 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.089 -2.496 8.370 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.743 -3.774 8.094 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.326 -2.279 9.896 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.613 -2.042 10.663 1.00 0.00 O HETATM 0 H9 1ZN A 5 -10.709 -5.464 6.995 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -9.188 -4.065 8.364 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.256 -2.931 7.305 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.133 -3.610 3.859 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.702 -2.890 5.397 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -7.256 -1.031 4.838 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -9.166 -2.586 3.466 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.769 -3.620 8.430 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.739 -3.987 7.025 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.307 -4.615 8.633 1.00 0.00 H new HETATM 0 H25 1ZN A 5 1.055 -2.689 7.903 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.141 -0.755 8.351 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.693 -1.778 5.503 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -3.111 -0.936 7.106 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -9.262 -0.810 3.393 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -3.887 -3.275 4.028 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.865 -2.131 3.127 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.154 -3.138 4.411 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.571 0.052 5.753 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.443 0.896 2.636 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.394 1.250 4.379 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.925 1.436 3.392 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.976 -1.043 2.939 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.385 -4.585 3.491 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.318 -5.714 4.560 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -9.314 -1.766 1.893 1.00 0.00 H new HETATM 119 N FGA A 6 1.606 -2.368 10.309 1.00 0.00 N HETATM 120 CA FGA A 6 2.040 -2.209 11.725 1.00 0.00 C HETATM 121 C FGA A 6 1.435 -3.374 12.537 1.00 0.00 C HETATM 122 O FGA A 6 1.285 -4.499 12.003 1.00 0.00 O HETATM 123 CB FGA A 6 3.579 -2.060 11.957 1.00 0.00 C HETATM 124 CG FGA A 6 4.036 -0.943 12.928 1.00 0.00 C HETATM 125 CD FGA A 6 5.082 0.075 12.410 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.638 1.000 11.722 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.152 -0.387 13.240 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.444 -1.419 13.820 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.959 -3.011 12.330 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.052 -1.884 10.991 1.00 0.00 H new HETATM 0 HA FGA A 6 1.662 -1.247 12.072 1.00 0.00 H new HETATM 133 N DAM A 7 6.419 0.010 12.713 1.00 0.00 N HETATM 134 CM DAM A 7 6.972 -1.130 13.496 1.00 0.00 C HETATM 135 CA DAM A 7 7.373 1.015 12.222 1.00 0.00 C HETATM 136 CB DAM A 7 7.949 1.873 13.078 1.00 0.00 C HETATM 137 C DAM A 7 7.981 0.847 10.805 1.00 0.00 C HETATM 138 O DAM A 7 7.253 0.873 9.806 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.684 -1.681 12.882 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.476 -0.750 14.385 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.161 -1.794 13.795 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.656 2.617 12.711 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.710 1.826 14.140 1.00 0.00 H new TER 144 DAM A 7