USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 ARG N :NH3+ -177:sc= -0.217 (180deg=-0.24) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.692 -1.139 1.288 1.00 3.25 N ATOM 2 CA ARG A 1 3.888 -2.254 0.369 1.00 74.21 C ATOM 3 C ARG A 1 2.811 -2.263 -0.712 1.00 41.41 C ATOM 4 O ARG A 1 2.858 -3.069 -1.641 1.00 14.30 O ATOM 5 CB ARG A 1 3.871 -3.581 1.131 1.00 24.25 C ATOM 6 CG ARG A 1 5.211 -4.297 1.135 1.00 33.23 C ATOM 7 CD ARG A 1 6.240 -3.550 1.969 1.00 45.24 C ATOM 8 NE ARG A 1 7.280 -2.943 1.141 1.00 22.42 N ATOM 9 CZ ARG A 1 8.269 -3.632 0.582 1.00 4.12 C ATOM 10 NH1 ARG A 1 8.352 -4.943 0.762 1.00 14.31 N ATOM 11 NH2 ARG A 1 9.177 -3.010 -0.158 1.00 41.41 N ATOM 0 H1 ARG A 1 4.465 -1.123 1.984 1.00 3.25 H new ATOM 0 H2 ARG A 1 3.688 -0.246 0.755 1.00 3.25 H new ATOM 0 H3 ARG A 1 2.784 -1.252 1.782 1.00 3.25 H new ATOM 0 HA ARG A 1 4.859 -2.130 -0.110 1.00 74.21 H new ATOM 0 HB2 ARG A 1 3.565 -3.395 2.160 1.00 24.25 H new ATOM 0 HB3 ARG A 1 3.120 -4.235 0.688 1.00 24.25 H new ATOM 0 HG2 ARG A 1 5.085 -5.305 1.529 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.574 -4.398 0.112 1.00 33.23 H new ATOM 0 HD2 ARG A 1 5.741 -2.775 2.551 1.00 45.24 H new ATOM 0 HD3 ARG A 1 6.698 -4.237 2.680 1.00 45.24 H new ATOM 0 HE ARG A 1 7.245 -1.936 0.984 1.00 22.42 H new ATOM 0 HH11 ARG A 1 7.656 -5.425 1.331 1.00 14.31 H new ATOM 0 HH12 ARG A 1 9.112 -5.470 0.332 1.00 14.31 H new ATOM 0 HH21 ARG A 1 9.117 -2.002 -0.299 1.00 41.41 H new ATOM 0 HH22 ARG A 1 9.936 -3.540 -0.587 1.00 41.41 H new ATOM 25 N MET A 2 1.844 -1.362 -0.584 1.00 31.30 N ATOM 26 CA MET A 2 0.755 -1.265 -1.551 1.00 3.14 C ATOM 27 C MET A 2 1.218 -0.559 -2.821 1.00 32.23 C ATOM 28 O MET A 2 0.467 -0.449 -3.790 1.00 74.43 O ATOM 29 CB MET A 2 -0.432 -0.518 -0.942 1.00 3.41 C ATOM 30 CG MET A 2 -1.745 -0.771 -1.663 1.00 55.14 C ATOM 31 SD MET A 2 -3.182 -0.362 -0.655 1.00 11.11 S ATOM 32 CE MET A 2 -3.549 -1.958 0.074 1.00 21.10 C ATOM 0 H MET A 2 1.791 -0.688 0.180 1.00 31.30 H new ATOM 0 HA MET A 2 0.443 -2.276 -1.812 1.00 3.14 H new ATOM 0 HB2 MET A 2 -0.538 -0.812 0.102 1.00 3.41 H new ATOM 0 HB3 MET A 2 -0.222 0.551 -0.953 1.00 3.41 H new ATOM 0 HG2 MET A 2 -1.770 -0.183 -2.580 1.00 55.14 H new ATOM 0 HG3 MET A 2 -1.798 -1.820 -1.955 1.00 55.14 H new ATOM 0 HE1 MET A 2 -4.417 -1.869 0.727 1.00 21.10 H new ATOM 0 HE2 MET A 2 -3.761 -2.679 -0.716 1.00 21.10 H new ATOM 0 HE3 MET A 2 -2.692 -2.298 0.655 1.00 21.10 H new ATOM 42 N LEU A 3 2.458 -0.082 -2.809 1.00 22.31 N ATOM 43 CA LEU A 3 3.022 0.613 -3.961 1.00 71.35 C ATOM 44 C LEU A 3 4.063 -0.252 -4.664 1.00 74.20 C ATOM 45 O LEU A 3 4.498 0.060 -5.774 1.00 2.13 O ATOM 46 CB LEU A 3 3.651 1.937 -3.524 1.00 44.15 C ATOM 47 CG LEU A 3 4.461 2.678 -4.589 1.00 5.43 C ATOM 48 CD1 LEU A 3 3.592 2.994 -5.796 1.00 2.01 C ATOM 49 CD2 LEU A 3 5.059 3.954 -4.012 1.00 15.10 C ATOM 0 H LEU A 3 3.092 -0.164 -2.014 1.00 22.31 H new ATOM 0 HA LEU A 3 2.214 0.816 -4.663 1.00 71.35 H new ATOM 0 HB2 LEU A 3 2.856 2.597 -3.176 1.00 44.15 H new ATOM 0 HB3 LEU A 3 4.301 1.744 -2.671 1.00 44.15 H new ATOM 0 HG LEU A 3 5.277 2.032 -4.913 1.00 5.43 H new ATOM 0 HD11 LEU A 3 4.185 3.521 -6.543 1.00 2.01 H new ATOM 0 HD12 LEU A 3 3.211 2.066 -6.223 1.00 2.01 H new ATOM 0 HD13 LEU A 3 2.756 3.621 -5.488 1.00 2.01 H new ATOM 0 HD21 LEU A 3 5.632 4.468 -4.783 1.00 15.10 H new ATOM 0 HD22 LEU A 3 4.258 4.604 -3.660 1.00 15.10 H new ATOM 0 HD23 LEU A 3 5.716 3.704 -3.179 1.00 15.10 H new ATOM 61 N LEU A 4 4.458 -1.339 -4.013 1.00 4.24 N ATOM 62 CA LEU A 4 5.448 -2.252 -4.577 1.00 14.15 C ATOM 63 C LEU A 4 4.791 -3.547 -5.042 1.00 1.42 C ATOM 64 O LEU A 4 5.348 -4.281 -5.860 1.00 3.24 O ATOM 65 CB LEU A 4 6.533 -2.559 -3.543 1.00 30.54 C ATOM 66 CG LEU A 4 7.694 -1.566 -3.474 1.00 62.44 C ATOM 67 CD1 LEU A 4 8.579 -1.692 -4.704 1.00 50.14 C ATOM 68 CD2 LEU A 4 7.171 -0.143 -3.335 1.00 3.25 C ATOM 0 H LEU A 4 4.109 -1.611 -3.094 1.00 4.24 H new ATOM 0 HA LEU A 4 5.904 -1.768 -5.441 1.00 14.15 H new ATOM 0 HB2 LEU A 4 6.066 -2.610 -2.560 1.00 30.54 H new ATOM 0 HB3 LEU A 4 6.939 -3.548 -3.755 1.00 30.54 H new ATOM 0 HG LEU A 4 8.294 -1.799 -2.595 1.00 62.44 H new ATOM 0 HD11 LEU A 4 9.399 -0.978 -4.637 1.00 50.14 H new ATOM 0 HD12 LEU A 4 8.982 -2.703 -4.760 1.00 50.14 H new ATOM 0 HD13 LEU A 4 7.991 -1.486 -5.598 1.00 50.14 H new ATOM 0 HD21 LEU A 4 8.011 0.550 -3.287 1.00 3.25 H new ATOM 0 HD22 LEU A 4 6.547 0.101 -4.195 1.00 3.25 H new ATOM 0 HD23 LEU A 4 6.580 -0.060 -2.423 1.00 3.25 H new ATOM 80 N THR A 5 3.601 -3.824 -4.517 1.00 72.32 N ATOM 81 CA THR A 5 2.867 -5.030 -4.879 1.00 1.25 C ATOM 82 C THR A 5 2.290 -4.921 -6.286 1.00 31.42 C ATOM 83 O THR A 5 2.571 -5.737 -7.163 1.00 23.20 O ATOM 84 CB THR A 5 1.723 -5.310 -3.887 1.00 75.33 C ATOM 85 OG1 THR A 5 2.201 -6.116 -2.804 1.00 23.11 O ATOM 86 CG2 THR A 5 0.568 -6.017 -4.579 1.00 41.43 C ATOM 0 H THR A 5 3.125 -3.229 -3.839 1.00 72.32 H new ATOM 0 HA THR A 5 3.578 -5.855 -4.844 1.00 1.25 H new ATOM 0 HB THR A 5 1.365 -4.356 -3.500 1.00 75.33 H new ATOM 0 HG1 THR A 5 1.468 -6.288 -2.176 1.00 23.11 H new ATOM 0 HG21 THR A 5 -0.228 -6.204 -3.858 1.00 41.43 H new ATOM 0 HG22 THR A 5 0.188 -5.389 -5.385 1.00 41.43 H new ATOM 0 HG23 THR A 5 0.915 -6.965 -4.990 1.00 41.43 H new ATOM 94 N PRO A 6 1.463 -3.888 -6.508 1.00 1.53 N ATOM 95 CA PRO A 6 0.829 -3.648 -7.808 1.00 21.21 C ATOM 96 C PRO A 6 1.830 -3.200 -8.867 1.00 64.41 C ATOM 97 O PRO A 6 1.600 -3.370 -10.065 1.00 40.14 O ATOM 98 CB PRO A 6 -0.173 -2.529 -7.512 1.00 35.44 C ATOM 99 CG PRO A 6 0.387 -1.824 -6.325 1.00 64.23 C ATOM 100 CD PRO A 6 1.083 -2.877 -5.508 1.00 52.34 C ATOM 0 HA PRO A 6 0.373 -4.552 -8.212 1.00 21.21 H new ATOM 0 HB2 PRO A 6 -0.275 -1.854 -8.362 1.00 35.44 H new ATOM 0 HB3 PRO A 6 -1.165 -2.930 -7.303 1.00 35.44 H new ATOM 0 HG2 PRO A 6 1.083 -1.042 -6.628 1.00 64.23 H new ATOM 0 HG3 PRO A 6 -0.403 -1.342 -5.749 1.00 64.23 H new ATOM 0 HD2 PRO A 6 1.955 -2.474 -4.992 1.00 52.34 H new ATOM 0 HD3 PRO A 6 0.425 -3.294 -4.745 1.00 52.34 H new ATOM 108 N LEU A 7 2.943 -2.628 -8.418 1.00 21.35 N ATOM 109 CA LEU A 7 3.981 -2.157 -9.328 1.00 72.14 C ATOM 110 C LEU A 7 5.194 -3.079 -9.295 1.00 45.14 C ATOM 111 O LEU A 7 6.219 -2.797 -9.916 1.00 51.41 O ATOM 112 CB LEU A 7 4.399 -0.732 -8.961 1.00 50.45 C ATOM 113 CG LEU A 7 3.381 0.367 -9.269 1.00 14.24 C ATOM 114 CD1 LEU A 7 2.470 0.600 -8.074 1.00 34.12 C ATOM 115 CD2 LEU A 7 4.089 1.656 -9.660 1.00 4.22 C ATOM 0 H LEU A 7 3.149 -2.480 -7.430 1.00 21.35 H new ATOM 0 HA LEU A 7 3.573 -2.161 -10.339 1.00 72.14 H new ATOM 0 HB2 LEU A 7 4.623 -0.704 -7.895 1.00 50.45 H new ATOM 0 HB3 LEU A 7 5.325 -0.500 -9.487 1.00 50.45 H new ATOM 0 HG LEU A 7 2.768 0.043 -10.110 1.00 14.24 H new ATOM 0 HD11 LEU A 7 1.752 1.385 -8.311 1.00 34.12 H new ATOM 0 HD12 LEU A 7 1.936 -0.321 -7.839 1.00 34.12 H new ATOM 0 HD13 LEU A 7 3.068 0.903 -7.214 1.00 34.12 H new ATOM 0 HD21 LEU A 7 3.349 2.427 -9.876 1.00 4.22 H new ATOM 0 HD22 LEU A 7 4.726 1.984 -8.839 1.00 4.22 H new ATOM 0 HD23 LEU A 7 4.700 1.481 -10.546 1.00 4.22 H new ATOM 127 N ALA A 8 5.071 -4.186 -8.570 1.00 64.32 N ATOM 128 CA ALA A 8 6.155 -5.153 -8.459 1.00 74.44 C ATOM 129 C ALA A 8 6.737 -5.483 -9.829 1.00 12.33 C ATOM 130 O ALA A 8 7.949 -5.409 -10.035 1.00 64.31 O ATOM 131 CB ALA A 8 5.666 -6.419 -7.772 1.00 52.52 C ATOM 0 H ALA A 8 4.230 -4.435 -8.050 1.00 64.32 H new ATOM 0 HA ALA A 8 6.945 -4.708 -7.854 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.487 -7.132 -7.696 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.304 -6.175 -6.773 1.00 52.52 H new ATOM 0 HB3 ALA A 8 4.856 -6.859 -8.354 1.00 52.52 H new ATOM 137 N LYS A 9 5.867 -5.850 -10.764 1.00 54.43 N ATOM 138 CA LYS A 9 6.294 -6.192 -12.116 1.00 4.02 C ATOM 139 C LYS A 9 5.099 -6.583 -12.981 1.00 20.15 C ATOM 140 O LYS A 9 5.209 -7.442 -13.855 1.00 15.54 O ATOM 141 CB LYS A 9 7.306 -7.338 -12.078 1.00 2.30 C ATOM 142 CG LYS A 9 6.966 -8.418 -11.066 1.00 2.15 C ATOM 143 CD LYS A 9 5.698 -9.162 -11.449 1.00 3.21 C ATOM 144 CE LYS A 9 5.647 -10.542 -10.810 1.00 31.04 C ATOM 145 NZ LYS A 9 4.658 -10.602 -9.698 1.00 51.11 N ATOM 0 H LYS A 9 4.861 -5.918 -10.610 1.00 54.43 H new ATOM 0 HA LYS A 9 6.766 -5.313 -12.555 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.370 -7.788 -13.069 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.292 -6.933 -11.847 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.794 -9.123 -10.993 1.00 2.15 H new ATOM 0 HG3 LYS A 9 6.842 -7.969 -10.081 1.00 2.15 H new ATOM 0 HD2 LYS A 9 4.828 -8.584 -11.139 1.00 3.21 H new ATOM 0 HD3 LYS A 9 5.646 -9.260 -12.533 1.00 3.21 H new ATOM 0 HE2 LYS A 9 5.389 -11.283 -11.566 1.00 31.04 H new ATOM 0 HE3 LYS A 9 6.635 -10.804 -10.432 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 4.653 -11.558 -9.289 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 4.919 -9.913 -8.964 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 3.711 -10.377 -10.063 1.00 51.11 H new ATOM 159 N ILE A 10 3.960 -5.947 -12.730 1.00 15.11 N ATOM 160 CA ILE A 10 2.747 -6.227 -13.488 1.00 22.21 C ATOM 161 C ILE A 10 2.129 -4.943 -14.032 1.00 11.20 C ATOM 162 O ILE A 10 0.918 -4.865 -14.241 1.00 24.21 O ATOM 163 CB ILE A 10 1.702 -6.961 -12.628 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.555 -6.273 -11.269 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.093 -8.420 -12.449 1.00 53.45 C ATOM 166 CD1 ILE A 10 2.507 -6.802 -10.218 1.00 5.43 C ATOM 0 H ILE A 10 3.852 -5.235 -12.008 1.00 15.11 H new ATOM 0 HA ILE A 10 3.037 -6.869 -14.320 1.00 22.21 H new ATOM 0 HB ILE A 10 0.740 -6.923 -13.140 1.00 31.23 H new ATOM 0 HG12 ILE A 10 1.721 -5.203 -11.393 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.531 -6.398 -10.916 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.344 -8.925 -11.839 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.152 -8.903 -13.424 1.00 53.45 H new ATOM 0 HG23 ILE A 10 3.063 -8.479 -11.955 1.00 53.45 H new ATOM 0 HD11 ILE A 10 2.347 -6.269 -9.281 1.00 5.43 H new ATOM 0 HD12 ILE A 10 2.326 -7.866 -10.066 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.535 -6.652 -10.549 1.00 5.43 H new ATOM 178 N ILE A 11 2.970 -3.940 -14.261 1.00 45.23 N ATOM 179 CA ILE A 11 2.507 -2.660 -14.783 1.00 65.15 C ATOM 180 C ILE A 11 3.072 -2.397 -16.175 1.00 2.31 C ATOM 181 O ILE A 11 3.007 -1.278 -16.682 1.00 14.04 O ATOM 182 CB ILE A 11 2.901 -1.496 -13.854 1.00 11.33 C ATOM 183 CG1 ILE A 11 4.422 -1.431 -13.699 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.231 -1.653 -12.497 1.00 10.44 C ATOM 185 CD1 ILE A 11 4.952 -2.291 -12.574 1.00 14.32 C ATOM 0 H ILE A 11 3.975 -3.989 -14.093 1.00 45.23 H new ATOM 0 HA ILE A 11 1.420 -2.718 -14.839 1.00 65.15 H new ATOM 0 HB ILE A 11 2.560 -0.562 -14.300 1.00 11.33 H new ATOM 0 HG12 ILE A 11 4.888 -1.742 -14.634 1.00 72.33 H new ATOM 0 HG13 ILE A 11 4.717 -0.396 -13.525 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.519 -0.823 -11.851 1.00 10.44 H new ATOM 0 HG22 ILE A 11 1.148 -1.656 -12.624 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.545 -2.593 -12.043 1.00 10.44 H new ATOM 0 HD11 ILE A 11 6.037 -2.196 -12.523 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.514 -1.966 -11.630 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.688 -3.333 -12.757 1.00 14.32 H new ATOM 197 N ALA A 12 3.626 -3.439 -16.789 1.00 34.21 N ATOM 198 CA ALA A 12 4.199 -3.321 -18.124 1.00 21.10 C ATOM 199 C ALA A 12 4.741 -4.662 -18.607 1.00 61.51 C ATOM 200 O ALA A 12 4.689 -4.972 -19.798 1.00 63.12 O ATOM 201 CB ALA A 12 5.298 -2.270 -18.137 1.00 72.21 C ATOM 0 H ALA A 12 3.690 -4.373 -16.383 1.00 34.21 H new ATOM 0 HA ALA A 12 3.408 -3.010 -18.806 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.716 -2.193 -19.141 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.883 -1.306 -17.842 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.083 -2.556 -17.438 1.00 72.21 H new