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 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.444 0.688 10.873 1.00 0.00 N HETATM 2 CA DAL A 1 10.336 0.528 9.690 1.00 0.00 C HETATM 3 CB DAL A 1 10.051 1.700 8.727 1.00 0.00 C HETATM 4 C DAL A 1 10.271 -0.834 8.949 1.00 0.00 C HETATM 5 O DAL A 1 11.192 -1.182 8.201 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.005 1.673 8.420 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.256 2.644 9.232 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.690 1.612 7.848 1.00 0.00 H new HETATM 0 HA DAL A 1 11.357 0.542 10.071 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.478 0.009 11.633 1.00 0.00 H new ATOM 11 N LEU A 2 9.147 -1.559 9.113 1.00 0.00 N ATOM 12 CA LEU A 2 8.879 -2.852 8.422 1.00 0.00 C ATOM 13 C LEU A 2 7.737 -2.618 7.398 1.00 0.00 C ATOM 14 O LEU A 2 7.844 -3.015 6.232 1.00 0.00 O ATOM 15 CB LEU A 2 8.510 -3.956 9.463 1.00 0.00 C ATOM 16 CG LEU A 2 9.447 -4.108 10.697 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.757 -4.604 11.984 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.634 -5.032 10.355 1.00 0.00 C ATOM 0 H LEU A 2 8.390 -1.269 9.731 1.00 0.00 H new ATOM 0 HA LEU A 2 9.767 -3.201 7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.502 -3.755 9.826 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.477 -4.914 8.943 1.00 0.00 H new ATOM 0 HG LEU A 2 9.791 -3.097 10.918 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.492 -4.677 12.786 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.975 -3.901 12.272 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.316 -5.585 11.806 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.282 -5.130 11.226 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.259 -6.015 10.069 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.201 -4.605 9.528 1.00 0.00 H new HETATM 30 C ACB A 3 4.204 -2.667 7.413 1.00 0.00 C HETATM 31 O ACB A 3 4.250 -3.321 8.479 1.00 0.00 O HETATM 32 OXT ACB A 3 3.223 -2.747 6.639 1.00 0.00 O HETATM 33 CA ACB A 3 5.402 -1.739 7.055 1.00 0.00 C HETATM 34 N ACB A 3 6.631 -1.995 7.856 1.00 0.00 N HETATM 35 CB ACB A 3 5.026 -0.237 6.775 1.00 0.00 C HETATM 36 CG ACB A 3 3.979 0.395 7.739 1.00 0.00 C HETATM 37 C4 ACB A 3 6.275 0.671 6.661 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.036 0.195 8.958 1.00 0.00 O HETATM 0 HXT ACB A 3 3.369 -2.165 5.864 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.527 -0.287 5.807 1.00 0.00 H new HETATM 0 HA ACB A 3 5.711 -2.054 6.059 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.839 0.633 7.593 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.904 0.323 5.842 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.962 1.697 6.468 1.00 0.00 H new ATOM 45 N ARG A 4 3.026 1.158 7.167 1.00 0.00 N ATOM 46 CA ARG A 4 1.894 1.778 7.912 1.00 0.00 C ATOM 47 C ARG A 4 0.597 0.936 7.777 1.00 0.00 C ATOM 48 O ARG A 4 -0.511 1.473 7.893 1.00 0.00 O ATOM 49 CB ARG A 4 1.684 3.243 7.425 1.00 0.00 C ATOM 50 CG ARG A 4 0.633 3.487 6.310 1.00 0.00 C ATOM 51 CD ARG A 4 0.490 2.413 5.209 1.00 0.00 C ATOM 52 NE ARG A 4 1.228 2.781 3.971 1.00 0.00 N ATOM 53 CZ ARG A 4 0.673 3.326 2.876 1.00 0.00 C ATOM 54 NH1 ARG A 4 -0.618 3.609 2.762 1.00 0.00 N ATOM 55 NH2 ARG A 4 1.457 3.595 1.854 1.00 0.00 N ATOM 0 HA ARG A 4 2.143 1.799 8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.404 3.847 8.288 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.643 3.620 7.070 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.339 3.609 6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.872 4.434 5.826 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.862 1.459 5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.565 2.273 4.974 1.00 0.00 H new ATOM 0 HE ARG A 4 2.233 2.606 3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.253 3.413 3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.975 4.023 1.901 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.455 3.389 1.908 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.067 4.009 1.007 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.253 -3.557 4.540 1.00 0.00 C HETATM 70 O1 1ZN A 5 -5.974 -4.149 3.252 1.00 0.00 O HETATM 71 C2 1ZN A 5 -4.575 -4.381 2.924 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.463 -5.451 1.788 1.00 0.00 C HETATM 73 C4 1ZN A 5 -3.850 -5.042 0.432 1.00 0.00 C HETATM 74 C5 1ZN A 5 -2.854 -5.827 -0.164 1.00 0.00 C HETATM 75 C6 1ZN A 5 -2.301 -5.455 -1.388 1.00 0.00 C HETATM 76 C7 1ZN A 5 -2.737 -4.296 -2.023 1.00 0.00 C HETATM 77 C8 1ZN A 5 -3.727 -3.509 -1.443 1.00 0.00 C HETATM 78 C9 1ZN A 5 -4.279 -3.878 -0.218 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.864 -2.998 2.737 1.00 0.00 C HETATM 80 C11 1ZN A 5 -4.796 -1.927 2.128 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.205 -2.454 4.009 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.237 -1.518 4.163 1.00 0.00 C HETATM 83 C14 1ZN A 5 -1.622 -0.831 2.940 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.831 -1.248 5.429 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.776 -1.726 6.120 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.369 -1.367 7.556 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.755 -0.391 7.608 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.146 -2.606 8.506 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.281 -3.661 8.490 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.226 -2.180 9.960 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.633 -1.764 10.746 1.00 0.00 O HETATM 0 H9 1ZN A 5 -2.301 -4.004 -2.978 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -1.528 -6.071 -1.847 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -2.510 -6.734 0.333 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -3.876 -6.283 2.177 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.466 -5.831 1.594 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.009 -4.847 3.730 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.870 -4.204 5.329 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.216 -3.195 8.802 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.393 -4.059 7.482 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.034 -4.472 9.175 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.714 -3.117 8.074 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.243 -0.863 7.969 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.143 -2.446 5.602 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.453 -0.535 5.971 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.770 -2.582 4.604 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.159 -1.579 2.297 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.402 -0.309 2.386 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -0.867 -0.115 3.266 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.573 -2.889 4.938 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.142 -2.260 1.149 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -5.654 -1.776 2.784 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.251 -0.989 2.021 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.063 -3.209 2.028 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -5.050 -3.257 0.238 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.070 -2.605 -1.946 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.330 -3.438 4.660 1.00 0.00 H new HETATM 119 N FGA A 6 1.527 -2.297 10.290 1.00 0.00 N HETATM 120 CA FGA A 6 2.075 -2.002 11.644 1.00 0.00 C HETATM 121 C FGA A 6 1.340 -2.905 12.657 1.00 0.00 C HETATM 122 O FGA A 6 1.041 -4.082 12.344 1.00 0.00 O HETATM 123 CB FGA A 6 3.629 -2.091 11.787 1.00 0.00 C HETATM 124 CG FGA A 6 4.286 -1.184 12.858 1.00 0.00 C HETATM 125 CD FGA A 6 5.202 -0.037 12.364 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.649 0.846 11.702 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.490 -0.743 13.459 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.872 -1.819 13.522 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.891 -3.125 12.011 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.073 -1.852 10.821 1.00 0.00 H new HETATM 0 HA FGA A 6 1.886 -0.948 11.846 1.00 0.00 H new HETATM 133 N DAM A 7 6.548 0.027 12.628 1.00 0.00 N HETATM 134 CM DAM A 7 7.223 -1.034 13.425 1.00 0.00 C HETATM 135 CA DAM A 7 7.378 1.139 12.146 1.00 0.00 C HETATM 136 CB DAM A 7 7.752 2.115 12.988 1.00 0.00 C HETATM 137 C DAM A 7 8.132 0.984 10.798 1.00 0.00 C HETATM 138 O DAM A 7 7.519 1.064 9.727 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.007 -1.497 12.825 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.663 -0.593 14.319 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.494 -1.790 13.715 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.368 2.939 12.628 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.440 2.084 14.032 1.00 0.00 H new TER 144 DAM A 7