USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, 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 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 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 -14:sc= -4.17! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.886 0.868 10.749 1.00 0.00 N HETATM 2 CA DAL A 1 10.022 0.878 9.784 1.00 0.00 C HETATM 3 CB DAL A 1 10.085 2.282 9.150 1.00 0.00 C HETATM 4 C DAL A 1 10.018 -0.230 8.697 1.00 0.00 C HETATM 5 O DAL A 1 10.670 -0.087 7.657 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.148 2.491 8.634 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.244 3.027 9.930 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.908 2.323 8.437 1.00 0.00 H new HETATM 0 HA DAL A 1 10.918 0.643 10.358 1.00 0.00 H new HETATM 0 H DAL A 1 8.321 1.707 10.880 1.00 0.00 H new ATOM 11 N LEU A 2 9.339 -1.356 8.989 1.00 0.00 N ATOM 12 CA LEU A 2 9.247 -2.535 8.083 1.00 0.00 C ATOM 13 C LEU A 2 7.917 -2.426 7.290 1.00 0.00 C ATOM 14 O LEU A 2 7.886 -2.687 6.083 1.00 0.00 O ATOM 15 CB LEU A 2 9.327 -3.860 8.905 1.00 0.00 C ATOM 16 CG LEU A 2 10.327 -3.894 10.098 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.948 -4.857 11.242 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.748 -4.221 9.594 1.00 0.00 C ATOM 0 H LEU A 2 8.832 -1.482 9.865 1.00 0.00 H new ATOM 0 HA LEU A 2 10.082 -2.550 7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.332 -4.079 9.291 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.588 -4.667 8.221 1.00 0.00 H new ATOM 0 HG LEU A 2 10.286 -2.894 10.529 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.705 -4.809 12.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.981 -4.569 11.655 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.889 -5.875 10.856 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.438 -4.242 10.438 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.745 -5.195 9.104 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.067 -3.458 8.884 1.00 0.00 H new HETATM 30 C ACB A 3 4.346 -2.607 8.238 1.00 0.00 C HETATM 31 O ACB A 3 3.191 -2.666 7.759 1.00 0.00 O HETATM 32 OXT ACB A 3 4.612 -3.091 9.362 1.00 0.00 O HETATM 33 CA ACB A 3 5.465 -1.916 7.406 1.00 0.00 C HETATM 34 N ACB A 3 6.829 -2.050 7.990 1.00 0.00 N HETATM 35 CB ACB A 3 5.078 -0.521 6.792 1.00 0.00 C HETATM 36 CG ACB A 3 4.064 0.329 7.612 1.00 0.00 C HETATM 37 C4 ACB A 3 6.322 0.326 6.424 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.216 0.495 8.828 1.00 0.00 O HETATM 0 HXT ACB A 3 3.779 -3.282 9.842 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.545 -0.796 5.882 1.00 0.00 H new HETATM 0 HA ACB A 3 5.549 -2.514 6.498 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.918 0.505 7.319 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.923 -0.210 5.690 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.002 1.280 6.004 1.00 0.00 H new HETATM 0 H ACB A 3 6.962 -2.561 8.863 1.00 0.00 H new ATOM 45 N ARG A 4 3.034 0.858 6.924 1.00 0.00 N ATOM 46 CA ARG A 4 1.924 1.632 7.548 1.00 0.00 C ATOM 47 C ARG A 4 0.603 0.817 7.564 1.00 0.00 C ATOM 48 O ARG A 4 -0.489 1.395 7.539 1.00 0.00 O ATOM 49 CB ARG A 4 1.753 2.993 6.811 1.00 0.00 C ATOM 50 CG ARG A 4 3.025 3.667 6.233 1.00 0.00 C ATOM 51 CD ARG A 4 2.839 4.946 5.387 1.00 0.00 C ATOM 52 NE ARG A 4 1.760 5.818 5.923 1.00 0.00 N ATOM 53 CZ ARG A 4 0.550 5.979 5.363 1.00 0.00 C ATOM 54 NH1 ARG A 4 0.162 5.372 4.249 1.00 0.00 N ATOM 55 NH2 ARG A 4 -0.302 6.788 5.954 1.00 0.00 N ATOM 0 HA ARG A 4 2.179 1.833 8.589 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.051 2.844 5.991 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.289 3.694 7.505 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.684 3.909 7.067 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.545 2.931 5.619 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.776 5.503 5.361 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.604 4.670 4.359 1.00 0.00 H new ATOM 0 HE ARG A 4 1.954 6.333 6.782 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.798 4.739 3.765 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.773 5.539 3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.035 7.271 6.812 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.229 6.932 5.554 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.579 -3.690 5.321 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.459 -4.191 3.971 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.121 -4.517 3.506 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.190 -5.621 2.399 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.830 -6.979 2.751 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.217 -7.165 2.652 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.791 -8.394 2.967 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.986 -9.452 3.380 1.00 0.00 C HETATM 77 C8 1ZN A 5 -5.609 -9.283 3.483 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.032 -8.055 3.167 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.354 -3.186 3.198 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.270 -2.095 2.601 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.575 -2.616 4.390 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.400 -1.944 4.428 1.00 0.00 C HETATM 83 C14 1ZN A 5 -1.645 -1.629 3.130 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.951 -1.544 5.644 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.889 -1.971 6.357 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.431 -1.461 7.732 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.723 -0.523 7.640 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.218 -2.587 8.815 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.299 -3.697 8.832 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.030 -2.000 10.240 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.901 -1.556 10.921 1.00 0.00 O HETATM 0 H9 1ZN A 5 -7.436 -10.415 3.623 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.870 -8.528 2.890 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.851 -6.340 2.326 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.737 -5.207 1.552 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.172 -5.813 2.059 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.503 -4.996 4.266 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.199 -4.434 6.021 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.274 -3.253 9.034 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.322 -4.198 7.864 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.063 -4.423 9.610 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.693 -3.092 8.495 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.277 -0.885 8.105 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.290 -2.764 5.909 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.538 -0.757 6.117 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -6.002 -2.771 5.421 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.396 -2.559 2.619 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.273 -1.017 2.483 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -0.729 -1.087 3.364 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.042 -2.778 5.362 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.703 -2.454 1.667 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.068 -1.864 3.306 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.686 -1.195 2.407 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.619 -3.478 2.447 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -3.952 -7.929 3.244 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.981 -10.112 3.811 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.627 -3.486 5.542 1.00 0.00 H new HETATM 119 N FGA A 6 1.309 -2.013 10.665 1.00 0.00 N HETATM 120 CA FGA A 6 1.756 -1.472 11.978 1.00 0.00 C HETATM 121 C FGA A 6 0.897 -2.133 13.078 1.00 0.00 C HETATM 122 O FGA A 6 0.590 -1.485 14.106 1.00 0.00 O HETATM 123 CB FGA A 6 3.287 -1.579 12.277 1.00 0.00 C HETATM 124 CG FGA A 6 4.251 -0.983 11.220 1.00 0.00 C HETATM 125 CD FGA A 6 5.411 -0.089 11.728 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.338 1.107 11.428 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.686 -1.810 10.658 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.658 -0.397 10.518 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.482 -1.087 13.230 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.535 -2.633 12.406 1.00 0.00 H new HETATM 0 HA FGA A 6 1.602 -0.393 11.951 1.00 0.00 H new HETATM 133 N DAM A 7 6.509 -0.577 12.392 1.00 0.00 N HETATM 134 CM DAM A 7 6.599 -2.015 12.767 1.00 0.00 C HETATM 135 CA DAM A 7 7.623 0.293 12.791 1.00 0.00 C HETATM 136 CB DAM A 7 7.458 1.211 13.755 1.00 0.00 C HETATM 137 C DAM A 7 8.935 0.289 11.965 1.00 0.00 C HETATM 138 O DAM A 7 9.965 -0.213 12.429 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.487 -2.454 12.313 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.663 -2.105 13.851 1.00 0.00 H new HETATM 0 HM1 DAM A 7 5.712 -2.540 12.411 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.290 1.853 14.045 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.492 1.315 14.248 1.00 0.00 H new TER 144 DAM A 7