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 8.668 0.488 11.039 1.00 0.00 N HETATM 2 CA DAL A 1 9.310 0.710 9.713 1.00 0.00 C HETATM 3 CB DAL A 1 8.437 1.713 8.932 1.00 0.00 C HETATM 4 C DAL A 1 9.605 -0.557 8.866 1.00 0.00 C HETATM 5 O DAL A 1 10.566 -0.580 8.089 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.436 1.301 8.804 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.376 2.650 9.485 1.00 0.00 H new HETATM 0 HB1 DAL A 1 8.881 1.897 7.954 1.00 0.00 H new HETATM 0 HA DAL A 1 10.308 1.099 9.913 1.00 0.00 H new ATOM 11 N LEU A 2 8.722 -1.569 8.971 1.00 0.00 N ATOM 12 CA LEU A 2 8.781 -2.817 8.159 1.00 0.00 C ATOM 13 C LEU A 2 7.661 -2.743 7.088 1.00 0.00 C ATOM 14 O LEU A 2 7.893 -3.047 5.913 1.00 0.00 O ATOM 15 CB LEU A 2 8.626 -4.070 9.078 1.00 0.00 C ATOM 16 CG LEU A 2 9.318 -4.016 10.472 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.622 -4.834 11.580 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.792 -4.455 10.352 1.00 0.00 C ATOM 0 H LEU A 2 7.939 -1.551 9.624 1.00 0.00 H new ATOM 0 HA LEU A 2 9.747 -2.910 7.662 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.562 -4.245 9.235 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.015 -4.934 8.540 1.00 0.00 H new ATOM 0 HG LEU A 2 9.244 -2.974 10.785 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.179 -4.733 12.511 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.607 -4.464 11.722 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.588 -5.884 11.290 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.265 -4.413 11.333 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.838 -5.475 9.970 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.316 -3.788 9.668 1.00 0.00 H new HETATM 30 C ACB A 3 4.078 -3.039 6.930 1.00 0.00 C HETATM 31 O ACB A 3 3.293 -3.339 6.003 1.00 0.00 O HETATM 32 OXT ACB A 3 3.920 -3.484 8.090 1.00 0.00 O HETATM 33 CA ACB A 3 5.274 -2.093 6.618 1.00 0.00 C HETATM 34 N ACB A 3 6.457 -2.297 7.501 1.00 0.00 N HETATM 35 CB ACB A 3 4.883 -0.609 6.274 1.00 0.00 C HETATM 36 CG ACB A 3 4.007 0.127 7.330 1.00 0.00 C HETATM 37 C4 ACB A 3 6.113 0.253 5.894 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.175 -0.072 8.540 1.00 0.00 O HETATM 0 HXT ACB A 3 3.490 -4.364 8.047 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.240 -0.724 5.401 1.00 0.00 H new HETATM 0 HA ACB A 3 5.650 -2.428 5.651 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.814 0.275 6.729 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.603 -0.177 5.020 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.789 1.268 5.666 1.00 0.00 H new ATOM 45 N ARG A 4 3.075 0.974 6.850 1.00 0.00 N ATOM 46 CA ARG A 4 2.077 1.682 7.701 1.00 0.00 C ATOM 47 C ARG A 4 0.742 0.898 7.802 1.00 0.00 C ATOM 48 O ARG A 4 -0.302 1.490 8.109 1.00 0.00 O ATOM 49 CB ARG A 4 1.855 3.124 7.154 1.00 0.00 C ATOM 50 CG ARG A 4 2.892 4.212 7.540 1.00 0.00 C ATOM 51 CD ARG A 4 4.345 3.758 7.804 1.00 0.00 C ATOM 52 NE ARG A 4 5.260 4.911 8.014 1.00 0.00 N ATOM 53 CZ ARG A 4 6.206 5.312 7.148 1.00 0.00 C ATOM 54 NH1 ARG A 4 6.446 4.719 5.985 1.00 0.00 N ATOM 55 NH2 ARG A 4 6.938 6.356 7.471 1.00 0.00 N ATOM 0 HA ARG A 4 2.471 1.747 8.715 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.818 3.068 6.066 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.874 3.462 7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.912 4.954 6.742 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.530 4.717 8.436 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.369 3.112 8.681 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.698 3.164 6.961 1.00 0.00 H new ATOM 0 HE ARG A 4 5.162 5.438 8.882 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.896 3.908 5.703 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.180 5.075 5.373 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.779 6.836 8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.665 6.686 6.836 1.00 0.00 H new HETATM 69 C1 1ZN A 5 0.216 0.168 1.291 1.00 0.00 C HETATM 70 O1 1ZN A 5 -0.772 1.217 1.385 1.00 0.00 O HETATM 71 C2 1ZN A 5 -2.146 0.860 1.074 1.00 0.00 C HETATM 72 C3 1ZN A 5 -2.362 0.848 -0.476 1.00 0.00 C HETATM 73 C4 1ZN A 5 -3.625 0.162 -1.040 1.00 0.00 C HETATM 74 C5 1ZN A 5 -4.836 0.860 -1.132 1.00 0.00 C HETATM 75 C6 1ZN A 5 -5.971 0.237 -1.647 1.00 0.00 C HETATM 76 C7 1ZN A 5 -5.903 -1.084 -2.077 1.00 0.00 C HETATM 77 C8 1ZN A 5 -4.705 -1.786 -1.997 1.00 0.00 C HETATM 78 C9 1ZN A 5 -3.569 -1.165 -1.484 1.00 0.00 C HETATM 79 C10 1ZN A 5 -2.539 -0.413 1.898 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.075 -1.723 1.224 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.077 -0.387 3.359 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.476 -1.139 4.413 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.533 -2.235 4.228 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.884 -0.900 5.610 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.016 -1.660 6.308 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.390 -1.335 7.673 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.785 -0.426 7.560 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.107 -2.591 8.582 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.249 -3.638 8.634 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.376 -2.192 10.011 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.430 -1.951 10.916 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.792 -1.571 -2.478 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -6.911 0.784 -1.713 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -4.891 1.896 -0.799 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -2.367 1.883 -0.818 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -1.494 0.367 -0.928 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -2.870 1.607 1.400 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -0.040 -0.636 1.981 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.154 -3.171 9.023 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.440 -4.018 7.630 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.957 -4.462 9.285 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.714 -3.101 8.078 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.164 -0.785 8.208 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.727 -2.608 5.855 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.150 0.048 6.077 1.00 0.00 H new HETATM 0 H2 1ZN A 5 0.238 -0.221 0.273 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.458 -1.790 3.862 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.173 -2.969 3.507 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.719 -2.726 5.183 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -1.308 0.351 3.585 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.534 -1.808 0.239 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -0.990 -1.714 1.120 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.373 -2.573 1.837 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.629 -0.389 1.910 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -2.630 -1.715 -1.428 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.655 -2.821 -2.335 1.00 0.00 H new HETATM 0 H1 1ZN A 5 1.197 0.568 1.548 1.00 0.00 H new HETATM 119 N FGA A 6 1.711 -2.131 10.182 1.00 0.00 N HETATM 120 CA FGA A 6 2.372 -1.780 11.470 1.00 0.00 C HETATM 121 C FGA A 6 2.204 -2.979 12.428 1.00 0.00 C HETATM 122 O FGA A 6 2.135 -4.143 11.968 1.00 0.00 O HETATM 123 CB FGA A 6 3.857 -1.303 11.370 1.00 0.00 C HETATM 124 CG FGA A 6 4.626 -1.128 12.704 1.00 0.00 C HETATM 125 CD FGA A 6 5.640 0.040 12.800 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.211 1.153 12.480 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.893 -1.002 13.501 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.162 -2.055 12.907 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.403 -2.018 10.755 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.873 -0.350 10.841 1.00 0.00 H new HETATM 0 HA FGA A 6 1.873 -0.892 11.857 1.00 0.00 H new HETATM 133 N DAM A 7 6.928 -0.110 13.250 1.00 0.00 N HETATM 134 CM DAM A 7 7.452 -1.447 13.643 1.00 0.00 C HETATM 135 CA DAM A 7 7.862 1.023 13.310 1.00 0.00 C HETATM 136 CB DAM A 7 8.252 1.511 14.498 1.00 0.00 C HETATM 137 C DAM A 7 8.687 1.384 12.046 1.00 0.00 C HETATM 138 O DAM A 7 9.303 2.453 11.985 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.281 -1.719 12.990 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.800 -1.412 14.675 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.659 -2.190 13.552 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.945 2.351 14.541 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.876 1.067 15.420 1.00 0.00 H new TER 144 DAM A 7