USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 hydrogens (0 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 Single : A 1 THR N :NH3+ 137:sc= 0.376 (180deg=0.159) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.0039 (180deg=-0.508) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.339 -0.830 -2.951 1.00 0.00 N ATOM 2 CA THR A 1 -8.169 0.015 -2.788 1.00 0.00 C ATOM 3 C THR A 1 -6.980 -0.811 -2.290 1.00 0.00 C ATOM 4 O THR A 1 -7.070 -2.033 -2.185 1.00 0.00 O ATOM 5 CB THR A 1 -8.543 1.166 -1.852 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.801 1.620 -2.346 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.620 2.376 -2.014 1.00 0.00 C ATOM 0 H1 THR A 1 -10.176 -0.340 -2.577 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.481 -1.036 -3.961 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.199 -1.721 -2.433 1.00 0.00 H new ATOM 0 HA THR A 1 -7.853 0.441 -3.740 1.00 0.00 H new ATOM 0 HB THR A 1 -8.509 0.820 -0.819 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.119 2.366 -1.795 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.929 3.164 -1.327 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.594 2.083 -1.792 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.679 2.744 -3.038 1.00 0.00 H new ATOM 15 N TRP A 2 -5.895 -0.109 -1.996 1.00 0.00 N ATOM 16 CA TRP A 2 -4.690 -0.762 -1.512 1.00 0.00 C ATOM 17 C TRP A 2 -4.014 0.177 -0.512 1.00 0.00 C ATOM 18 O TRP A 2 -4.328 1.365 -0.460 1.00 0.00 O ATOM 19 CB TRP A 2 -3.776 -1.157 -2.674 1.00 0.00 C ATOM 20 CG TRP A 2 -4.077 -2.537 -3.261 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.180 -2.936 -3.909 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.213 -3.693 -3.227 1.00 0.00 C ATOM 23 NE1 TRP A 2 -5.091 -4.258 -4.293 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.856 -4.733 -3.865 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.930 -3.853 -2.675 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.295 -6.007 -4.013 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.382 -5.133 -2.831 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.017 -6.191 -3.470 1.00 0.00 C ATOM 0 H TRP A 2 -5.825 0.905 -2.084 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.934 -1.695 -1.004 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.866 -0.410 -3.463 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.741 -1.137 -2.332 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.032 -2.302 -4.106 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.800 -4.789 -4.798 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.408 -3.053 -2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.819 -6.805 -4.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.397 -5.310 -2.426 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.527 -7.151 -3.548 1.00 0.00 H new ATOM 39 N LEU A 3 -3.098 -0.392 0.259 1.00 0.00 N ATOM 40 CA LEU A 3 -2.374 0.379 1.255 1.00 0.00 C ATOM 41 C LEU A 3 -1.010 0.782 0.690 1.00 0.00 C ATOM 42 O LEU A 3 -0.461 0.130 -0.192 1.00 0.00 O ATOM 43 CB LEU A 3 -2.291 -0.392 2.573 1.00 0.00 C ATOM 44 CG LEU A 3 -3.304 0.006 3.649 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.303 -1.123 3.906 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.596 0.448 4.932 1.00 0.00 C ATOM 0 H LEU A 3 -2.841 -1.378 0.214 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.908 1.301 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.417 -1.453 2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.288 -0.266 2.982 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.872 0.861 3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.011 -0.814 4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.842 -1.349 2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.769 -2.012 4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.338 0.725 5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.987 -0.372 5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.958 1.306 4.719 1.00 0.00 H new ATOM 115 N ARG A 7 7.821 -0.368 2.005 1.00 0.00 N ATOM 116 CA ARG A 7 7.859 -1.455 1.042 1.00 0.00 C ATOM 117 C ARG A 7 6.613 -2.333 1.183 1.00 0.00 C ATOM 118 O ARG A 7 6.551 -3.424 0.617 1.00 0.00 O ATOM 119 CB ARG A 7 9.107 -2.319 1.234 1.00 0.00 C ATOM 120 CG ARG A 7 10.031 -2.226 0.019 1.00 0.00 C ATOM 121 CD ARG A 7 11.010 -3.401 -0.016 1.00 0.00 C ATOM 122 NE ARG A 7 10.463 -4.491 -0.855 1.00 0.00 N ATOM 123 CZ ARG A 7 10.505 -4.501 -2.194 1.00 0.00 C ATOM 124 NH1 ARG A 7 11.067 -3.480 -2.855 1.00 0.00 N ATOM 125 NH2 ARG A 7 9.983 -5.533 -2.872 1.00 0.00 N ATOM 0 HA ARG A 7 7.887 -1.014 0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.642 -1.998 2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.814 -3.357 1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.437 -2.216 -0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.585 -1.288 0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.971 -3.073 -0.413 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.190 -3.765 0.995 1.00 0.00 H new ATOM 0 HE ARG A 7 10.027 -5.284 -0.384 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.463 -2.695 -2.339 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.099 -3.488 -3.874 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.554 -6.310 -2.368 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.014 -5.542 -3.891 1.00 0.00 H new ATOM 139 N TRP A 8 5.652 -1.823 1.939 1.00 0.00 N ATOM 140 CA TRP A 8 4.412 -2.547 2.160 1.00 0.00 C ATOM 141 C TRP A 8 3.367 -2.008 1.181 1.00 0.00 C ATOM 142 O TRP A 8 3.469 -0.884 0.699 1.00 0.00 O ATOM 143 CB TRP A 8 3.970 -2.444 3.621 1.00 0.00 C ATOM 144 CG TRP A 8 3.153 -3.641 4.112 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.576 -4.892 4.336 1.00 0.00 C ATOM 146 CD2 TRP A 8 1.745 -3.648 4.431 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.549 -5.702 4.774 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.400 -4.922 4.835 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.795 -2.613 4.380 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.102 -5.280 5.218 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.497 -2.987 4.767 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.861 -4.264 5.175 1.00 0.00 C ATOM 0 H TRP A 8 5.707 -0.918 2.406 1.00 0.00 H new ATOM 0 HA TRP A 8 4.549 -3.612 1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.854 -2.338 4.250 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.378 -1.537 3.747 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.593 -5.225 4.192 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.620 -6.692 5.010 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.042 -1.609 4.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.143 -6.285 5.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.266 -2.229 4.747 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.882 -4.472 5.458 1.00 0.00 H new ATOM 198 N ALA A 11 -3.624 -5.439 0.258 1.00 0.00 N ATOM 199 CA ALA A 11 -4.857 -4.943 -0.331 1.00 0.00 C ATOM 200 C ALA A 11 -5.925 -4.824 0.757 1.00 0.00 C ATOM 201 O ALA A 11 -5.815 -5.449 1.811 1.00 0.00 O ATOM 202 CB ALA A 11 -5.287 -5.868 -1.471 1.00 0.00 C ATOM 0 HA ALA A 11 -4.707 -3.950 -0.756 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.212 -5.496 -1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.507 -5.895 -2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.449 -6.873 -1.082 1.00 0.00 H new ATOM 208 N LYS A 12 -6.934 -4.016 0.466 1.00 0.00 N ATOM 209 CA LYS A 12 -8.021 -3.807 1.407 1.00 0.00 C ATOM 210 C LYS A 12 -9.214 -3.193 0.673 1.00 0.00 C ATOM 211 O LYS A 12 -9.301 -1.998 0.389 1.00 0.00 O ATOM 212 CB LYS A 12 -7.543 -2.980 2.603 1.00 0.00 C ATOM 213 CG LYS A 12 -8.180 -3.478 3.902 1.00 0.00 C ATOM 214 CD LYS A 12 -7.111 -3.785 4.954 1.00 0.00 C ATOM 215 CE LYS A 12 -7.042 -2.675 6.005 1.00 0.00 C ATOM 216 NZ LYS A 12 -5.699 -2.632 6.625 1.00 0.00 N ATOM 0 H LYS A 12 -7.021 -3.498 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.355 -4.759 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.457 -3.039 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.795 -1.931 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.868 -2.725 4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.768 -4.374 3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.334 -4.736 5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.140 -3.894 4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.267 -1.714 5.543 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.798 -2.844 6.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.544 -1.696 7.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.633 -3.364 7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.975 -2.805 5.898 1.00 0.00 H new