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 8.569 0.798 10.524 1.00 0.00 N HETATM 2 CA DAL A 1 9.781 0.536 9.696 1.00 0.00 C HETATM 3 CB DAL A 1 10.076 1.810 8.880 1.00 0.00 C HETATM 4 C DAL A 1 9.737 -0.719 8.783 1.00 0.00 C HETATM 5 O DAL A 1 10.414 -0.765 7.751 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.223 2.038 8.241 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.254 2.644 9.559 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.960 1.650 8.262 1.00 0.00 H new HETATM 0 HA DAL A 1 10.585 0.296 10.392 1.00 0.00 H new ATOM 11 N LEU A 2 8.916 -1.715 9.169 1.00 0.00 N ATOM 12 CA LEU A 2 8.713 -2.975 8.401 1.00 0.00 C ATOM 13 C LEU A 2 7.694 -2.685 7.268 1.00 0.00 C ATOM 14 O LEU A 2 8.005 -2.852 6.083 1.00 0.00 O ATOM 15 CB LEU A 2 8.223 -4.114 9.350 1.00 0.00 C ATOM 16 CG LEU A 2 8.452 -3.911 10.876 1.00 0.00 C ATOM 17 CD1 LEU A 2 7.320 -3.167 11.614 1.00 0.00 C ATOM 18 CD2 LEU A 2 8.712 -5.268 11.562 1.00 0.00 C ATOM 0 H LEU A 2 8.367 -1.675 10.028 1.00 0.00 H new ATOM 0 HA LEU A 2 9.650 -3.316 7.960 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.155 -4.257 9.184 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.718 -5.038 9.053 1.00 0.00 H new ATOM 0 HG LEU A 2 9.326 -3.263 10.946 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.573 -3.076 12.670 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.196 -2.173 11.183 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.390 -3.726 11.511 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.871 -5.112 12.629 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.852 -5.921 11.415 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.598 -5.732 11.128 1.00 0.00 H new HETATM 30 C ACB A 3 4.081 -2.889 6.918 1.00 0.00 C HETATM 31 O ACB A 3 3.931 -3.477 8.013 1.00 0.00 O HETATM 32 OXT ACB A 3 3.248 -3.010 5.992 1.00 0.00 O HETATM 33 CA ACB A 3 5.339 -1.994 6.719 1.00 0.00 C HETATM 34 N ACB A 3 6.460 -2.302 7.650 1.00 0.00 N HETATM 35 CB ACB A 3 5.042 -0.476 6.429 1.00 0.00 C HETATM 36 CG ACB A 3 4.224 0.280 7.517 1.00 0.00 C HETATM 37 C4 ACB A 3 6.323 0.316 6.067 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.525 0.188 8.713 1.00 0.00 O HETATM 0 HXT ACB A 3 3.536 -2.477 5.221 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.386 -0.519 5.560 1.00 0.00 H new HETATM 0 HA ACB A 3 5.751 -2.303 5.758 1.00 0.00 H new HETATM 0 H43 ACB A 3 7.030 0.263 6.895 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.777 -0.115 5.175 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.065 1.358 5.876 1.00 0.00 H new ATOM 45 N ARG A 4 3.190 1.024 7.078 1.00 0.00 N ATOM 46 CA ARG A 4 2.248 1.757 7.970 1.00 0.00 C ATOM 47 C ARG A 4 1.017 0.893 8.353 1.00 0.00 C ATOM 48 O ARG A 4 0.341 1.187 9.348 1.00 0.00 O ATOM 49 CB ARG A 4 1.821 3.095 7.293 1.00 0.00 C ATOM 50 CG ARG A 4 2.311 3.362 5.845 1.00 0.00 C ATOM 51 CD ARG A 4 2.309 4.824 5.345 1.00 0.00 C ATOM 52 NE ARG A 4 2.298 5.801 6.466 1.00 0.00 N ATOM 53 CZ ARG A 4 3.391 6.354 7.017 1.00 0.00 C ATOM 54 NH1 ARG A 4 4.632 6.091 6.628 1.00 0.00 N ATOM 55 NH2 ARG A 4 3.221 7.209 8.002 1.00 0.00 N ATOM 0 HA ARG A 4 2.764 1.983 8.903 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.732 3.137 7.291 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.170 3.915 7.921 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.328 2.979 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.691 2.775 5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.189 4.995 4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.436 4.989 4.713 1.00 0.00 H new ATOM 0 HE ARG A 4 1.391 6.072 6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.799 5.433 5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.419 6.547 7.090 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.280 7.434 8.325 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.030 7.647 8.442 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -3.165 0.113 0.669 1.00 0.00 C HETATM 70 O1 1ZN A 5 -3.374 0.217 2.095 1.00 0.00 O HETATM 71 C2 1ZN A 5 -4.440 1.102 2.540 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.370 1.470 1.337 1.00 0.00 C HETATM 73 C4 1ZN A 5 -6.872 1.715 1.602 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.801 0.674 1.463 1.00 0.00 C HETATM 75 C6 1ZN A 5 -9.154 0.900 1.702 1.00 0.00 C HETATM 76 C7 1ZN A 5 -9.592 2.167 2.074 1.00 0.00 C HETATM 77 C8 1ZN A 5 -8.682 3.209 2.213 1.00 0.00 C HETATM 78 C9 1ZN A 5 -7.327 2.987 1.974 1.00 0.00 C HETATM 79 C10 1ZN A 5 -5.084 0.505 3.837 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.897 -0.780 3.557 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.087 0.270 4.979 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.441 -0.864 5.345 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.652 -2.177 4.577 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.602 -0.783 6.408 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.328 -1.205 6.537 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.427 -1.074 7.774 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.720 -0.149 7.552 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.013 -2.446 8.415 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.965 -3.625 8.184 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.399 -2.302 9.920 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.466 -2.192 10.796 1.00 0.00 O HETATM 0 H9 1ZN A 5 -10.652 2.343 2.257 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -9.870 0.085 1.598 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.462 -0.318 1.166 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -4.967 2.369 0.872 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.291 0.668 0.603 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.085 2.082 2.860 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -4.073 -0.259 0.194 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.937 -3.380 8.612 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.074 -3.803 7.114 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.573 -4.522 8.663 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.911 -2.719 7.861 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.064 -0.613 8.529 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.889 -1.693 5.667 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -3.022 -0.304 7.292 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -2.920 1.095 0.265 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.704 -2.459 4.621 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.356 -2.042 3.537 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.046 -2.963 5.027 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.865 1.147 5.587 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.701 -0.556 2.856 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -5.242 -1.539 3.128 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -6.322 -1.152 4.489 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -5.771 1.280 4.177 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.617 3.808 2.077 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -9.028 4.199 2.509 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -2.344 -0.576 0.471 1.00 0.00 H new HETATM 119 N FGA A 6 1.720 -2.306 10.189 1.00 0.00 N HETATM 120 CA FGA A 6 2.294 -2.173 11.557 1.00 0.00 C HETATM 121 C FGA A 6 1.669 -3.275 12.441 1.00 0.00 C HETATM 122 O FGA A 6 1.494 -3.071 13.665 1.00 0.00 O HETATM 123 CB FGA A 6 3.854 -2.155 11.646 1.00 0.00 C HETATM 124 CG FGA A 6 4.482 -1.281 12.761 1.00 0.00 C HETATM 125 CD FGA A 6 5.307 -0.044 12.324 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.844 0.606 11.382 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.678 -0.936 13.410 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.127 -1.919 13.365 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.198 -3.180 11.784 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.245 -1.814 10.687 1.00 0.00 H new HETATM 0 HA FGA A 6 2.032 -1.179 11.920 1.00 0.00 H new HETATM 133 N DAM A 7 6.480 0.337 12.927 1.00 0.00 N HETATM 134 CM DAM A 7 6.989 -0.376 14.131 1.00 0.00 C HETATM 135 CA DAM A 7 7.235 1.513 12.473 1.00 0.00 C HETATM 136 CB DAM A 7 6.929 2.732 12.944 1.00 0.00 C HETATM 137 C DAM A 7 8.604 1.302 11.773 1.00 0.00 C HETATM 138 O DAM A 7 9.650 1.656 12.327 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.000 -0.736 13.940 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.001 0.307 14.980 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.339 -1.222 14.355 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.490 3.603 12.606 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.120 2.851 13.664 1.00 0.00 H new TER 144 DAM A 7