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 120:sc= -2.2! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.314 0.929 10.660 1.00 0.00 N HETATM 2 CA DAL A 1 10.122 0.875 9.409 1.00 0.00 C HETATM 3 CB DAL A 1 9.873 2.186 8.634 1.00 0.00 C HETATM 4 C DAL A 1 9.911 -0.363 8.497 1.00 0.00 C HETATM 5 O DAL A 1 10.277 -0.337 7.316 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.813 2.273 8.397 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.179 3.034 9.246 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.452 2.178 7.710 1.00 0.00 H new HETATM 0 HA DAL A 1 11.161 0.766 9.719 1.00 0.00 H new ATOM 11 N LEU A 2 9.395 -1.463 9.078 1.00 0.00 N ATOM 12 CA LEU A 2 9.219 -2.770 8.385 1.00 0.00 C ATOM 13 C LEU A 2 7.950 -2.672 7.497 1.00 0.00 C ATOM 14 O LEU A 2 7.929 -3.189 6.373 1.00 0.00 O ATOM 15 CB LEU A 2 9.111 -3.927 9.429 1.00 0.00 C ATOM 16 CG LEU A 2 10.232 -4.015 10.506 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.937 -4.970 11.681 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.573 -4.402 9.849 1.00 0.00 C ATOM 0 H LEU A 2 9.084 -1.478 10.049 1.00 0.00 H new ATOM 0 HA LEU A 2 10.081 -2.994 7.756 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.155 -3.831 9.943 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.088 -4.872 8.886 1.00 0.00 H new ATOM 0 HG LEU A 2 10.283 -3.018 10.942 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.776 -4.961 12.376 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.034 -4.643 12.198 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.791 -5.981 11.300 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.349 -4.460 10.612 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.472 -5.371 9.359 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.847 -3.649 9.110 1.00 0.00 H new HETATM 30 C ACB A 3 4.409 -2.758 8.083 1.00 0.00 C HETATM 31 O ACB A 3 3.409 -3.093 7.409 1.00 0.00 O HETATM 32 OXT ACB A 3 4.512 -3.061 9.293 1.00 0.00 O HETATM 33 CA ACB A 3 5.541 -1.948 7.387 1.00 0.00 C HETATM 34 N ACB A 3 6.872 -2.075 8.044 1.00 0.00 N HETATM 35 CB ACB A 3 5.126 -0.519 6.875 1.00 0.00 C HETATM 36 CG ACB A 3 4.110 0.255 7.766 1.00 0.00 C HETATM 37 C4 ACB A 3 6.352 0.371 6.552 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.142 0.153 8.998 1.00 0.00 O HETATM 0 HXT ACB A 3 5.312 -3.611 9.426 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.587 -0.738 5.953 1.00 0.00 H new HETATM 0 HA ACB A 3 5.706 -2.458 6.438 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.956 0.498 7.450 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.952 -0.104 5.775 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.012 1.346 6.203 1.00 0.00 H new ATOM 45 N ARG A 4 3.215 1.027 7.118 1.00 0.00 N ATOM 46 CA ARG A 4 2.153 1.822 7.797 1.00 0.00 C ATOM 47 C ARG A 4 0.780 1.100 7.740 1.00 0.00 C ATOM 48 O ARG A 4 -0.270 1.749 7.801 1.00 0.00 O ATOM 49 CB ARG A 4 2.083 3.246 7.172 1.00 0.00 C ATOM 50 CG ARG A 4 3.422 3.953 6.833 1.00 0.00 C ATOM 51 CD ARG A 4 4.014 3.731 5.423 1.00 0.00 C ATOM 52 NE ARG A 4 2.977 3.314 4.442 1.00 0.00 N ATOM 53 CZ ARG A 4 3.182 2.473 3.415 1.00 0.00 C ATOM 54 NH1 ARG A 4 4.351 1.907 3.142 1.00 0.00 N ATOM 55 NH2 ARG A 4 2.163 2.194 2.631 1.00 0.00 N ATOM 0 HA ARG A 4 2.409 1.921 8.852 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.497 3.181 6.255 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.530 3.887 7.859 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.280 5.025 6.972 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.165 3.632 7.563 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.488 4.651 5.080 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.793 2.970 5.473 1.00 0.00 H new ATOM 0 HE ARG A 4 2.038 3.696 4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.162 2.103 3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.439 1.276 2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.251 2.613 2.812 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.285 1.559 1.842 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -7.078 -4.535 2.048 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.119 -3.452 2.000 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.133 -3.406 3.068 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.430 -4.795 3.212 1.00 0.00 C HETATM 73 C4 1ZN A 5 -2.975 -4.843 3.728 1.00 0.00 C HETATM 74 C5 1ZN A 5 -1.948 -4.192 3.035 1.00 0.00 C HETATM 75 C6 1ZN A 5 -0.637 -4.245 3.505 1.00 0.00 C HETATM 76 C7 1ZN A 5 -0.344 -4.954 4.665 1.00 0.00 C HETATM 77 C8 1ZN A 5 -1.354 -5.610 5.359 1.00 0.00 C HETATM 78 C9 1ZN A 5 -2.665 -5.561 4.891 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.246 -2.127 2.884 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.042 -0.925 2.328 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.479 -1.707 4.142 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.337 -0.990 4.270 1.00 0.00 C HETATM 83 C14 1ZN A 5 -1.600 -0.478 3.028 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.874 -0.780 5.528 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.878 -1.396 6.195 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.405 -1.106 7.627 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.810 -0.245 7.668 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.284 -2.380 8.550 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.493 -3.347 8.498 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.103 -2.015 10.016 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.690 -1.431 10.762 1.00 0.00 O HETATM 0 H9 1ZN A 5 0.682 -4.995 5.031 1.00 0.00 H new HETATM 0 H8 1ZN A 5 0.158 -3.731 2.964 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -2.175 -3.640 2.123 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.038 -5.405 3.881 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.450 -5.278 2.235 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.572 -3.271 4.056 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.552 -5.489 2.007 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.394 -2.820 8.812 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.623 -3.713 7.479 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.314 -4.190 9.166 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.540 -2.945 8.115 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.215 -0.526 8.070 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.351 -2.186 5.660 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.385 0.006 6.083 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -7.648 -4.475 2.975 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.307 -1.323 2.405 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.257 0.181 2.461 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -0.711 0.073 3.334 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.922 -2.037 5.082 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.460 -1.184 1.355 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -5.850 -0.675 3.015 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.378 -0.067 2.221 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.504 -2.429 2.144 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -3.454 -6.084 5.432 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -1.120 -6.163 6.269 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.757 -4.458 1.199 1.00 0.00 H new HETATM 119 N FGA A 6 1.342 -2.378 10.403 1.00 0.00 N HETATM 120 CA FGA A 6 1.910 -2.103 11.752 1.00 0.00 C HETATM 121 C FGA A 6 1.184 -3.016 12.764 1.00 0.00 C HETATM 122 O FGA A 6 0.005 -3.381 12.544 1.00 0.00 O HETATM 123 CB FGA A 6 3.465 -2.201 11.873 1.00 0.00 C HETATM 124 CG FGA A 6 4.140 -1.316 12.952 1.00 0.00 C HETATM 125 CD FGA A 6 5.084 -0.188 12.467 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.531 0.845 12.077 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.353 -0.860 13.553 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.709 -1.969 13.614 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.725 -3.240 12.075 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.898 -1.946 10.906 1.00 0.00 H new HETATM 0 HA FGA A 6 1.730 -1.050 11.969 1.00 0.00 H new HETATM 133 N DAM A 7 6.453 -0.272 12.514 1.00 0.00 N HETATM 134 CM DAM A 7 7.127 -1.474 13.079 1.00 0.00 C HETATM 135 CA DAM A 7 7.311 0.846 12.099 1.00 0.00 C HETATM 136 CB DAM A 7 7.258 2.015 12.756 1.00 0.00 C HETATM 137 C DAM A 7 7.972 0.805 10.695 1.00 0.00 C HETATM 138 O DAM A 7 7.283 0.650 9.682 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.809 -1.891 12.338 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.688 -1.192 13.970 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.378 -2.221 13.343 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.895 2.843 12.447 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.578 2.136 13.599 1.00 0.00 H new TER 144 DAM A 7