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 8.804 0.367 11.044 1.00 0.00 N HETATM 2 CA DAL A 1 9.501 0.605 9.749 1.00 0.00 C HETATM 3 CB DAL A 1 8.758 1.743 9.019 1.00 0.00 C HETATM 4 C DAL A 1 9.688 -0.628 8.825 1.00 0.00 C HETATM 5 O DAL A 1 10.686 -0.722 8.103 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.723 1.448 8.844 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.780 2.644 9.632 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.245 1.942 8.064 1.00 0.00 H new HETATM 0 HA DAL A 1 10.528 0.873 9.996 1.00 0.00 H new ATOM 11 N LEU A 2 8.755 -1.596 8.920 1.00 0.00 N ATOM 12 CA LEU A 2 8.777 -2.856 8.125 1.00 0.00 C ATOM 13 C LEU A 2 7.642 -2.774 7.070 1.00 0.00 C ATOM 14 O LEU A 2 7.842 -3.127 5.902 1.00 0.00 O ATOM 15 CB LEU A 2 8.611 -4.092 9.064 1.00 0.00 C ATOM 16 CG LEU A 2 9.396 -4.072 10.408 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.706 -4.801 11.579 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.814 -4.642 10.206 1.00 0.00 C ATOM 0 H LEU A 2 7.957 -1.532 9.552 1.00 0.00 H new ATOM 0 HA LEU A 2 9.733 -2.976 7.615 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.551 -4.203 9.293 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.912 -4.981 8.510 1.00 0.00 H new ATOM 0 HG LEU A 2 9.435 -3.022 10.697 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.330 -4.731 12.470 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.739 -4.338 11.777 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.560 -5.850 11.320 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.352 -4.622 11.154 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.746 -5.670 9.849 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.348 -4.038 9.473 1.00 0.00 H new HETATM 30 C ACB A 3 4.107 -2.970 6.864 1.00 0.00 C HETATM 31 O ACB A 3 3.971 -3.457 8.010 1.00 0.00 O HETATM 32 OXT ACB A 3 3.313 -3.250 5.938 1.00 0.00 O HETATM 33 CA ACB A 3 5.293 -1.997 6.603 1.00 0.00 C HETATM 34 N ACB A 3 6.476 -2.231 7.476 1.00 0.00 N HETATM 35 CB ACB A 3 4.885 -0.501 6.331 1.00 0.00 C HETATM 36 CG ACB A 3 3.990 0.169 7.415 1.00 0.00 C HETATM 37 C4 ACB A 3 6.108 0.393 6.009 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.159 -0.075 8.615 1.00 0.00 O HETATM 0 HXT ACB A 3 3.580 -2.775 5.123 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.251 -0.578 5.447 1.00 0.00 H new HETATM 0 HA ACB A 3 5.675 -2.280 5.622 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.800 0.380 6.851 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.612 0.014 5.120 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.774 1.415 5.829 1.00 0.00 H new ATOM 45 N ARG A 4 3.041 1.014 6.966 1.00 0.00 N ATOM 46 CA ARG A 4 2.027 1.668 7.841 1.00 0.00 C ATOM 47 C ARG A 4 0.697 0.868 7.865 1.00 0.00 C ATOM 48 O ARG A 4 -0.372 1.439 8.105 1.00 0.00 O ATOM 49 CB ARG A 4 1.807 3.140 7.379 1.00 0.00 C ATOM 50 CG ARG A 4 1.868 4.251 8.460 1.00 0.00 C ATOM 51 CD ARG A 4 2.279 5.670 8.008 1.00 0.00 C ATOM 52 NE ARG A 4 2.938 5.663 6.675 1.00 0.00 N ATOM 53 CZ ARG A 4 2.674 6.527 5.681 1.00 0.00 C ATOM 54 NH1 ARG A 4 1.781 7.505 5.765 1.00 0.00 N ATOM 55 NH2 ARG A 4 3.343 6.397 4.555 1.00 0.00 N ATOM 0 HA ARG A 4 2.402 1.679 8.865 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.555 3.369 6.620 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.833 3.197 6.894 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.885 4.319 8.927 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.566 3.929 9.233 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.396 6.309 7.972 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.956 6.103 8.744 1.00 0.00 H new ATOM 0 HE ARG A 4 3.644 4.948 6.502 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.246 7.635 6.624 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.630 8.127 4.971 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.038 5.657 4.457 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.167 7.037 3.780 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.542 0.233 0.639 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.143 -0.828 1.535 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.717 -0.439 2.870 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.169 -1.513 3.913 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.671 -1.847 4.019 1.00 0.00 C HETATM 74 C5 1ZN A 5 -8.270 -2.055 5.270 1.00 0.00 C HETATM 75 C6 1ZN A 5 -9.626 -2.358 5.363 1.00 0.00 C HETATM 76 C7 1ZN A 5 -10.394 -2.464 4.207 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.812 -2.268 2.959 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.455 -1.967 2.864 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.207 -0.023 2.819 1.00 0.00 C HETATM 80 C11 1ZN A 5 -4.003 1.411 2.279 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.460 -0.190 4.147 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.722 -1.227 4.610 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.603 -2.520 3.796 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.127 -1.073 5.820 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.989 -1.615 6.299 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.370 -1.393 7.687 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.791 -0.459 7.655 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.070 -2.715 8.493 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.187 -3.787 8.438 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.383 -2.428 9.958 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.417 -2.480 10.898 1.00 0.00 O HETATM 0 H9 1ZN A 5 -11.455 -2.701 4.280 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -10.085 -2.512 6.339 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.669 -1.979 6.176 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.638 -2.438 3.688 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.832 -1.183 4.896 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -6.214 0.458 3.239 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -7.384 0.775 1.069 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.108 -3.374 8.850 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.354 -4.085 7.403 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.886 -4.657 9.022 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.770 -3.162 7.962 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.154 -0.900 8.261 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.450 -2.284 5.628 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.649 -0.410 6.510 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.707 0.918 0.492 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -3.593 -2.952 3.652 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.159 -2.299 2.825 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.972 -3.230 4.331 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.534 0.660 4.826 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -4.403 1.479 1.267 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -4.523 2.120 2.923 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.939 1.647 2.265 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.767 -0.730 2.116 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.000 -1.824 1.884 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.417 -2.350 2.056 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -6.836 -0.192 -0.321 1.00 0.00 H new HETATM 119 N FGA A 6 1.686 -2.124 10.120 1.00 0.00 N HETATM 120 CA FGA A 6 2.303 -1.766 11.428 1.00 0.00 C HETATM 121 C FGA A 6 2.066 -2.944 12.398 1.00 0.00 C HETATM 122 O FGA A 6 2.163 -4.124 11.987 1.00 0.00 O HETATM 123 CB FGA A 6 3.802 -1.328 11.381 1.00 0.00 C HETATM 124 CG FGA A 6 4.368 -0.633 12.646 1.00 0.00 C HETATM 125 CD FGA A 6 5.902 -0.434 12.731 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.589 -1.424 12.458 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.897 0.347 12.730 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.056 -1.212 13.515 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.408 -2.211 11.179 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.932 -0.652 10.536 1.00 0.00 H new HETATM 0 HA FGA A 6 1.811 -0.859 11.779 1.00 0.00 H new HETATM 133 N DAM A 7 6.492 0.727 13.166 1.00 0.00 N HETATM 134 CM DAM A 7 5.673 1.923 13.503 1.00 0.00 C HETATM 135 CA DAM A 7 7.950 0.847 13.309 1.00 0.00 C HETATM 136 CB DAM A 7 8.498 0.965 14.529 1.00 0.00 C HETATM 137 C DAM A 7 8.795 1.242 12.069 1.00 0.00 C HETATM 138 O DAM A 7 9.376 2.332 12.029 1.00 0.00 O HETATM 0 HM3 DAM A 7 5.841 2.197 14.545 1.00 0.00 H new HETATM 0 HM2 DAM A 7 5.960 2.754 12.859 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.618 1.695 13.353 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.579 1.054 14.634 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.862 0.972 15.414 1.00 0.00 H new TER 144 DAM A 7