USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 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+ 151:sc= 0.383 (180deg=0.155) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.321 -0.846 -2.937 1.00 0.00 N ATOM 2 CA THR A 1 -8.171 0.018 -2.737 1.00 0.00 C ATOM 3 C THR A 1 -6.964 -0.799 -2.270 1.00 0.00 C ATOM 4 O THR A 1 -7.027 -2.026 -2.210 1.00 0.00 O ATOM 5 CB THR A 1 -8.573 1.122 -1.756 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.840 1.566 -2.234 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.679 2.358 -1.866 1.00 0.00 C ATOM 0 H1 THR A 1 -10.194 -0.307 -2.768 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.320 -1.205 -3.913 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.274 -1.646 -2.274 1.00 0.00 H new ATOM 0 HA THR A 1 -7.864 0.489 -3.671 1.00 0.00 H new ATOM 0 HB THR A 1 -8.532 0.735 -0.738 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.176 2.281 -1.655 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.008 3.110 -1.149 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.647 2.080 -1.653 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.745 2.766 -2.875 1.00 0.00 H new ATOM 15 N TRP A 2 -5.895 -0.086 -1.950 1.00 0.00 N ATOM 16 CA TRP A 2 -4.676 -0.729 -1.491 1.00 0.00 C ATOM 17 C TRP A 2 -3.975 0.223 -0.520 1.00 0.00 C ATOM 18 O TRP A 2 -4.219 1.429 -0.543 1.00 0.00 O ATOM 19 CB TRP A 2 -3.793 -1.137 -2.672 1.00 0.00 C ATOM 20 CG TRP A 2 -4.128 -2.510 -3.256 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.224 -2.871 -3.938 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.313 -3.699 -3.183 1.00 0.00 C ATOM 23 NE1 TRP A 2 -5.176 -4.200 -4.308 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.977 -4.719 -3.833 1.00 0.00 C ATOM 25 CE3 TRP A 2 -2.058 -3.906 -2.585 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.463 -6.016 -3.949 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.558 -5.208 -2.710 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.213 -6.245 -3.363 1.00 0.00 C ATOM 0 H TRP A 2 -5.848 0.932 -2.000 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.904 -1.656 -0.965 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.886 -0.387 -3.458 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.751 -1.135 -2.351 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.042 -2.205 -4.169 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.888 -4.707 -4.833 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.522 -3.123 -2.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.002 -6.798 -4.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.596 -5.421 -2.268 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.759 -7.224 -3.418 1.00 0.00 H new ATOM 39 N LEU A 3 -3.117 -0.354 0.309 1.00 0.00 N ATOM 40 CA LEU A 3 -2.379 0.430 1.286 1.00 0.00 C ATOM 41 C LEU A 3 -1.029 0.834 0.693 1.00 0.00 C ATOM 42 O LEU A 3 -0.571 0.282 -0.303 1.00 0.00 O ATOM 43 CB LEU A 3 -2.267 -0.333 2.608 1.00 0.00 C ATOM 44 CG LEU A 3 -3.009 0.277 3.799 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.692 -0.809 4.633 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.073 1.145 4.642 1.00 0.00 C ATOM 0 H LEU A 3 -2.916 -1.354 0.325 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.913 1.351 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.640 -1.346 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.212 -0.418 2.867 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.794 0.930 3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.212 -0.349 5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.409 -1.347 4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.942 -1.505 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.625 1.566 5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.251 0.535 5.018 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.674 1.953 4.028 1.00 0.00 H new ATOM 115 N ARG A 7 7.829 -0.427 1.891 1.00 0.00 N ATOM 116 CA ARG A 7 7.856 -1.527 0.942 1.00 0.00 C ATOM 117 C ARG A 7 6.595 -2.381 1.084 1.00 0.00 C ATOM 118 O ARG A 7 6.512 -3.471 0.520 1.00 0.00 O ATOM 119 CB ARG A 7 9.088 -2.410 1.158 1.00 0.00 C ATOM 120 CG ARG A 7 10.023 -2.349 -0.051 1.00 0.00 C ATOM 121 CD ARG A 7 10.937 -3.575 -0.099 1.00 0.00 C ATOM 122 NE ARG A 7 10.438 -4.540 -1.105 1.00 0.00 N ATOM 123 CZ ARG A 7 10.317 -4.267 -2.411 1.00 0.00 C ATOM 124 NH1 ARG A 7 10.658 -3.058 -2.878 1.00 0.00 N ATOM 125 NH2 ARG A 7 9.855 -5.204 -3.251 1.00 0.00 N ATOM 0 HA ARG A 7 7.899 -1.100 -0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.621 -2.085 2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.776 -3.440 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.435 -2.293 -0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.626 -1.443 -0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.954 -3.271 -0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.977 -4.048 0.882 1.00 0.00 H new ATOM 0 HE ARG A 7 10.170 -5.470 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.010 -2.345 -2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.566 -2.851 -3.872 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.596 -6.124 -2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.763 -4.997 -4.245 1.00 0.00 H new ATOM 139 N TRP A 8 5.643 -1.853 1.839 1.00 0.00 N ATOM 140 CA TRP A 8 4.389 -2.554 2.062 1.00 0.00 C ATOM 141 C TRP A 8 3.309 -1.867 1.225 1.00 0.00 C ATOM 142 O TRP A 8 3.416 -0.691 0.889 1.00 0.00 O ATOM 143 CB TRP A 8 4.047 -2.605 3.552 1.00 0.00 C ATOM 144 CG TRP A 8 3.283 -3.862 3.972 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.725 -5.127 3.995 1.00 0.00 C ATOM 146 CD2 TRP A 8 1.916 -3.925 4.432 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.748 -5.997 4.434 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.613 -5.242 4.708 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.969 -2.902 4.610 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.362 -5.658 5.178 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.278 -3.334 5.079 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.599 -4.657 5.363 1.00 0.00 C ATOM 0 H TRP A 8 5.714 -0.948 2.304 1.00 0.00 H new ATOM 0 HA TRP A 8 4.467 -3.594 1.745 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.970 -2.544 4.129 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.452 -1.728 3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.721 -5.428 3.706 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.841 -7.007 4.538 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.186 -1.865 4.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.149 -6.696 5.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.044 -2.588 5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.585 -4.911 5.724 1.00 0.00 H new ATOM 198 N ALA A 11 -3.593 -5.351 0.330 1.00 0.00 N ATOM 199 CA ALA A 11 -4.833 -4.945 -0.308 1.00 0.00 C ATOM 200 C ALA A 11 -5.937 -4.852 0.747 1.00 0.00 C ATOM 201 O ALA A 11 -5.853 -5.488 1.796 1.00 0.00 O ATOM 202 CB ALA A 11 -5.178 -5.928 -1.429 1.00 0.00 C ATOM 0 HA ALA A 11 -4.726 -3.960 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.109 -5.623 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.376 -5.934 -2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.296 -6.928 -1.012 1.00 0.00 H new ATOM 208 N LYS A 12 -6.948 -4.056 0.431 1.00 0.00 N ATOM 209 CA LYS A 12 -8.068 -3.872 1.340 1.00 0.00 C ATOM 210 C LYS A 12 -9.255 -3.290 0.568 1.00 0.00 C ATOM 211 O LYS A 12 -9.349 -2.104 0.253 1.00 0.00 O ATOM 212 CB LYS A 12 -7.648 -3.032 2.546 1.00 0.00 C ATOM 213 CG LYS A 12 -8.364 -3.497 3.816 1.00 0.00 C ATOM 214 CD LYS A 12 -7.661 -4.709 4.430 1.00 0.00 C ATOM 215 CE LYS A 12 -6.771 -4.292 5.602 1.00 0.00 C ATOM 216 NZ LYS A 12 -7.235 -4.927 6.856 1.00 0.00 N ATOM 0 H LYS A 12 -7.016 -3.531 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.390 -4.831 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.569 -3.104 2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.876 -1.983 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.392 -2.683 4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.398 -3.752 3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.404 -5.430 4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.058 -5.207 3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.739 -4.579 5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.785 -3.207 5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.620 -4.634 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.213 -4.633 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.198 -5.961 6.755 1.00 0.00 H new