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 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.628 0.542 10.959 1.00 0.00 N HETATM 2 CA DAL A 1 9.335 0.639 9.651 1.00 0.00 C HETATM 3 CB DAL A 1 8.628 1.727 8.816 1.00 0.00 C HETATM 4 C DAL A 1 9.485 -0.679 8.844 1.00 0.00 C HETATM 5 O DAL A 1 10.390 -0.802 8.010 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.585 1.448 8.664 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.676 2.679 9.344 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.123 1.823 7.850 1.00 0.00 H new HETATM 0 HA DAL A 1 10.369 0.897 9.877 1.00 0.00 H new HETATM 0 H2 DAL A 1 8.944 -0.127 11.661 1.00 0.00 H new ATOM 11 N LEU A 2 8.584 -1.646 9.098 1.00 0.00 N ATOM 12 CA LEU A 2 8.543 -2.961 8.397 1.00 0.00 C ATOM 13 C LEU A 2 7.556 -2.837 7.206 1.00 0.00 C ATOM 14 O LEU A 2 7.902 -3.158 6.064 1.00 0.00 O ATOM 15 CB LEU A 2 8.117 -4.086 9.392 1.00 0.00 C ATOM 16 CG LEU A 2 8.245 -3.774 10.911 1.00 0.00 C ATOM 17 CD1 LEU A 2 7.836 -4.926 11.853 1.00 0.00 C ATOM 18 CD2 LEU A 2 9.679 -3.317 11.244 1.00 0.00 C ATOM 0 H LEU A 2 7.853 -1.544 9.802 1.00 0.00 H new ATOM 0 HA LEU A 2 9.528 -3.231 8.017 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.078 -4.344 9.186 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.714 -4.972 9.177 1.00 0.00 H new ATOM 0 HG LEU A 2 7.528 -2.974 11.095 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.961 -4.611 12.889 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.793 -5.188 11.676 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.465 -5.795 11.660 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.754 -3.102 12.310 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.383 -4.107 10.983 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.916 -2.418 10.675 1.00 0.00 H new HETATM 30 C ACB A 3 4.042 -2.994 6.599 1.00 0.00 C HETATM 31 O ACB A 3 3.330 -3.190 5.589 1.00 0.00 O HETATM 32 OXT ACB A 3 3.780 -3.536 7.697 1.00 0.00 O HETATM 33 CA ACB A 3 5.277 -2.055 6.472 1.00 0.00 C HETATM 34 N ACB A 3 6.344 -2.313 7.480 1.00 0.00 N HETATM 35 CB ACB A 3 4.945 -0.552 6.146 1.00 0.00 C HETATM 36 CG ACB A 3 4.190 0.239 7.255 1.00 0.00 C HETATM 37 C4 ACB A 3 6.192 0.236 5.673 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.549 0.171 8.436 1.00 0.00 O HETATM 0 HXT ACB A 3 3.338 -4.397 7.540 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.234 -0.634 5.324 1.00 0.00 H new HETATM 0 HA ACB A 3 5.763 -2.356 5.544 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.951 0.220 6.455 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.592 -0.225 4.770 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.911 1.268 5.460 1.00 0.00 H new ATOM 45 N ARG A 4 3.144 0.984 6.849 1.00 0.00 N ATOM 46 CA ARG A 4 2.249 1.741 7.769 1.00 0.00 C ATOM 47 C ARG A 4 1.029 0.893 8.219 1.00 0.00 C ATOM 48 O ARG A 4 0.411 1.195 9.248 1.00 0.00 O ATOM 49 CB ARG A 4 1.804 3.071 7.090 1.00 0.00 C ATOM 50 CG ARG A 4 1.995 3.199 5.555 1.00 0.00 C ATOM 51 CD ARG A 4 1.871 4.607 4.931 1.00 0.00 C ATOM 52 NE ARG A 4 3.164 5.342 4.951 1.00 0.00 N ATOM 53 CZ ARG A 4 3.919 5.603 3.871 1.00 0.00 C ATOM 54 NH1 ARG A 4 3.603 5.229 2.638 1.00 0.00 N ATOM 55 NH2 ARG A 4 5.039 6.270 4.046 1.00 0.00 N ATOM 0 HA ARG A 4 2.807 1.979 8.674 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.747 3.222 7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.348 3.888 7.564 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.981 2.807 5.306 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.264 2.552 5.071 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.521 4.518 3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.120 5.180 5.475 1.00 0.00 H new ATOM 0 HE ARG A 4 3.503 5.673 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.741 4.711 2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.222 5.460 1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.311 6.573 4.981 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.635 6.484 3.247 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -2.455 2.951 1.177 1.00 0.00 C HETATM 70 O1 1ZN A 5 -2.770 2.090 2.292 1.00 0.00 O HETATM 71 C2 1ZN A 5 -4.153 1.657 2.423 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.916 1.872 1.074 1.00 0.00 C HETATM 73 C4 1ZN A 5 -6.257 1.140 0.856 1.00 0.00 C HETATM 74 C5 1ZN A 5 -6.418 0.247 -0.212 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.630 -0.412 -0.404 1.00 0.00 C HETATM 76 C7 1ZN A 5 -8.691 -0.184 0.466 1.00 0.00 C HETATM 77 C8 1ZN A 5 -8.546 0.702 1.529 1.00 0.00 C HETATM 78 C9 1ZN A 5 -7.334 1.362 1.724 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.178 0.236 3.084 1.00 0.00 C HETATM 80 C11 1ZN A 5 -3.814 -0.889 2.091 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.319 0.115 4.347 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.373 -0.784 5.359 1.00 0.00 C HETATM 83 C14 1ZN A 5 -4.398 -1.923 5.329 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.473 -0.643 6.364 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.364 -1.360 6.638 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.378 -1.138 7.793 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.698 -0.164 7.453 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.186 -2.461 8.441 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.699 -3.718 8.249 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.593 -2.264 9.934 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.257 -2.218 10.830 1.00 0.00 O HETATM 0 H9 1ZN A 5 -9.639 -0.701 0.315 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -7.747 -1.106 -1.236 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -5.589 0.067 -0.897 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.101 2.941 0.966 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.246 1.581 0.265 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.734 2.270 3.112 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -2.691 2.439 0.244 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.678 -3.546 8.697 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.818 -3.920 7.185 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.225 -4.574 8.730 1.00 0.00 H new HETATM 0 H25 1ZN A 5 1.090 -2.669 7.869 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -0.981 -0.683 8.579 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -1.144 -2.189 5.965 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.677 0.174 7.056 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -3.043 3.866 1.247 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -5.405 -1.506 5.298 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -4.233 -2.538 4.444 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -4.286 -2.536 6.223 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.541 0.872 4.447 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -4.527 -0.892 1.267 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.810 -0.720 1.701 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -3.847 -1.851 2.603 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -5.216 0.109 3.391 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -7.223 2.056 2.558 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -9.379 0.880 2.209 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -1.394 3.199 1.197 1.00 0.00 H new HETATM 119 N FGA A 6 1.915 -2.150 10.171 1.00 0.00 N HETATM 120 CA FGA A 6 2.508 -1.972 11.526 1.00 0.00 C HETATM 121 C FGA A 6 2.094 -3.187 12.384 1.00 0.00 C HETATM 122 O FGA A 6 2.004 -3.072 13.630 1.00 0.00 O HETATM 123 CB FGA A 6 4.049 -1.712 11.569 1.00 0.00 C HETATM 124 CG FGA A 6 4.665 -1.394 12.955 1.00 0.00 C HETATM 125 CD FGA A 6 6.044 -0.687 12.984 1.00 0.00 C HETATM 126 OE1 FGA A 6 7.024 -1.425 13.119 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.957 -0.771 13.502 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.757 -2.331 13.505 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.553 -2.591 11.167 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.272 -0.882 10.899 1.00 0.00 H new HETATM 0 HA FGA A 6 2.108 -1.044 11.935 1.00 0.00 H new HETATM 133 N DAM A 7 6.196 0.677 12.953 1.00 0.00 N HETATM 134 CM DAM A 7 5.010 1.578 12.896 1.00 0.00 C HETATM 135 CA DAM A 7 7.518 1.310 13.025 1.00 0.00 C HETATM 136 CB DAM A 7 8.057 1.639 14.208 1.00 0.00 C HETATM 137 C DAM A 7 8.306 1.605 11.722 1.00 0.00 C HETATM 138 O DAM A 7 8.604 2.765 11.419 1.00 0.00 O HETATM 0 HM3 DAM A 7 4.984 2.203 13.789 1.00 0.00 H new HETATM 0 HM2 DAM A 7 5.077 2.212 12.012 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.100 0.979 12.846 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.040 2.109 14.247 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.512 1.437 15.130 1.00 0.00 H new TER 144 DAM A 7