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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.493 0.467 10.807 1.00 0.00 N HETATM 2 CA DAL A 1 10.216 0.444 9.504 1.00 0.00 C HETATM 3 CB DAL A 1 10.079 1.843 8.868 1.00 0.00 C HETATM 4 C DAL A 1 9.809 -0.670 8.503 1.00 0.00 C HETATM 5 O DAL A 1 10.081 -0.560 7.302 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.024 2.070 8.713 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.517 2.589 9.531 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.599 1.860 7.910 1.00 0.00 H new HETATM 0 HA DAL A 1 11.252 0.191 9.731 1.00 0.00 H new ATOM 11 N LEU A 2 9.230 -1.768 9.026 1.00 0.00 N ATOM 12 CA LEU A 2 8.860 -2.974 8.233 1.00 0.00 C ATOM 13 C LEU A 2 7.744 -2.566 7.234 1.00 0.00 C ATOM 14 O LEU A 2 7.842 -2.845 6.033 1.00 0.00 O ATOM 15 CB LEU A 2 8.400 -4.127 9.181 1.00 0.00 C ATOM 16 CG LEU A 2 9.225 -4.344 10.483 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.927 -5.658 11.234 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.734 -4.250 10.180 1.00 0.00 C ATOM 0 H LEU A 2 9.001 -1.851 10.016 1.00 0.00 H new ATOM 0 HA LEU A 2 9.719 -3.349 7.677 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.364 -3.940 9.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.412 -5.057 8.613 1.00 0.00 H new ATOM 0 HG LEU A 2 8.911 -3.544 11.154 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.551 -5.717 12.126 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.876 -5.681 11.524 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.143 -6.506 10.584 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.300 -4.404 11.099 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.008 -5.015 9.453 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.963 -3.265 9.773 1.00 0.00 H new HETATM 30 C ACB A 3 4.209 -2.429 7.232 1.00 0.00 C HETATM 31 O ACB A 3 4.060 -2.943 8.363 1.00 0.00 O HETATM 32 OXT ACB A 3 3.378 -2.616 6.315 1.00 0.00 O HETATM 33 CA ACB A 3 5.460 -1.539 6.977 1.00 0.00 C HETATM 34 N ACB A 3 6.666 -1.946 7.752 1.00 0.00 N HETATM 35 CB ACB A 3 5.172 0.003 6.854 1.00 0.00 C HETATM 36 CG ACB A 3 4.071 0.568 7.799 1.00 0.00 C HETATM 37 C4 ACB A 3 6.462 0.854 6.956 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.177 0.463 9.027 1.00 0.00 O HETATM 0 HXT ACB A 3 3.664 -2.134 5.511 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.759 0.094 5.849 1.00 0.00 H new HETATM 0 HA ACB A 3 5.760 -1.767 5.954 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.940 0.677 7.920 1.00 0.00 H new HETATM 0 H42 ACB A 3 7.146 0.575 6.155 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.209 1.910 6.865 1.00 0.00 H new ATOM 45 N ARG A 4 3.020 1.164 7.203 1.00 0.00 N ATOM 46 CA ARG A 4 1.843 1.708 7.938 1.00 0.00 C ATOM 47 C ARG A 4 0.622 0.756 7.846 1.00 0.00 C ATOM 48 O ARG A 4 -0.525 1.197 7.993 1.00 0.00 O ATOM 49 CB ARG A 4 1.504 3.132 7.405 1.00 0.00 C ATOM 50 CG ARG A 4 1.214 4.242 8.450 1.00 0.00 C ATOM 51 CD ARG A 4 1.310 5.712 7.982 1.00 0.00 C ATOM 52 NE ARG A 4 0.664 5.919 6.658 1.00 0.00 N ATOM 53 CZ ARG A 4 -0.032 7.012 6.303 1.00 0.00 C ATOM 54 NH1 ARG A 4 -0.231 8.055 7.098 1.00 0.00 N ATOM 55 NH2 ARG A 4 -0.547 7.051 5.093 1.00 0.00 N ATOM 0 HA ARG A 4 2.097 1.784 8.995 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.336 3.465 6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.634 3.048 6.754 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.210 4.080 8.842 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.906 4.109 9.282 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.838 6.359 8.721 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.358 6.006 7.924 1.00 0.00 H new ATOM 0 HE ARG A 4 0.757 5.174 5.967 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.155 8.058 8.042 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.770 8.854 6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.412 6.266 4.456 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.081 7.866 4.792 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -7.849 -4.354 5.002 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.733 -3.451 4.838 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.701 -3.846 3.893 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.341 -4.601 2.681 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.781 -4.350 1.265 1.00 0.00 C HETATM 74 C5 1ZN A 5 -5.340 -5.420 0.473 1.00 0.00 C HETATM 75 C6 1ZN A 5 -4.836 -5.190 -0.806 1.00 0.00 C HETATM 76 C7 1ZN A 5 -4.771 -3.893 -1.304 1.00 0.00 C HETATM 77 C8 1ZN A 5 -5.206 -2.823 -0.530 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.711 -3.049 0.749 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.774 -2.615 3.611 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.567 -1.354 3.204 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.810 -2.278 4.753 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.694 -1.509 4.762 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.227 -0.809 3.481 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.045 -1.371 5.945 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.824 -1.807 6.318 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.154 -1.624 7.687 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.885 -0.556 7.684 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.349 -2.961 8.357 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.502 -4.217 8.042 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.598 -2.800 9.888 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.166 -3.306 10.718 1.00 0.00 O HETATM 0 H9 1ZN A 5 -4.378 -3.715 -2.305 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -4.493 -6.026 -1.416 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -5.392 -6.438 0.860 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.264 -5.670 2.881 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -7.403 -4.356 2.664 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.015 -4.594 4.290 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -8.358 -4.480 4.047 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.523 -4.061 8.390 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.508 -4.392 6.966 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.075 -5.082 8.548 1.00 0.00 H new HETATM 0 H25 1ZN A 5 1.309 -3.151 7.877 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -0.957 -1.278 8.337 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.251 -2.348 5.565 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.594 -0.824 6.712 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -7.486 -5.321 5.350 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -2.023 -1.555 2.713 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.006 -0.132 3.131 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.319 -0.242 3.687 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.062 -2.729 5.713 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.135 -1.559 2.297 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.251 -1.080 4.007 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.875 -0.532 3.021 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.166 -2.935 2.765 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.054 -2.208 1.352 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -5.152 -1.808 -0.923 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -8.545 -3.943 5.733 1.00 0.00 H new HETATM 119 N FGA A 6 1.685 -2.083 10.234 1.00 0.00 N HETATM 120 CA FGA A 6 2.101 -1.823 11.641 1.00 0.00 C HETATM 121 C FGA A 6 2.869 -3.065 12.143 1.00 0.00 C HETATM 122 O FGA A 6 2.889 -3.336 13.366 1.00 0.00 O HETATM 123 CB FGA A 6 2.890 -0.497 11.888 1.00 0.00 C HETATM 124 CG FGA A 6 3.831 -0.463 13.119 1.00 0.00 C HETATM 125 CD FGA A 6 5.357 -0.535 12.859 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.877 -1.645 13.013 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.628 0.454 13.672 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.562 -1.294 13.770 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.485 -0.285 11.000 1.00 0.00 H new HETATM 0 HB2 FGA A 6 2.169 0.314 11.989 1.00 0.00 H new HETATM 0 HA FGA A 6 1.192 -1.659 12.220 1.00 0.00 H new HETATM 133 N DAM A 7 6.124 0.558 12.539 1.00 0.00 N HETATM 134 CM DAM A 7 5.518 1.915 12.441 1.00 0.00 C HETATM 135 CA DAM A 7 7.579 0.457 12.365 1.00 0.00 C HETATM 136 CB DAM A 7 8.364 0.154 13.411 1.00 0.00 C HETATM 137 C DAM A 7 8.159 0.326 10.931 1.00 0.00 C HETATM 138 O DAM A 7 7.415 0.091 9.973 1.00 0.00 O HETATM 0 HM3 DAM A 7 5.947 2.561 13.207 1.00 0.00 H new HETATM 0 HM2 DAM A 7 5.722 2.334 11.456 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.440 1.844 12.589 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.443 0.080 13.279 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.922 -0.018 14.392 1.00 0.00 H new TER 144 DAM A 7