USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 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+ 180:sc= -0.0878 (180deg=-0.0878) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 92:sc= 0.0664 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.859 -0.991 1.102 1.00 3.25 N ATOM 2 CA ARG A 1 4.574 -0.838 -0.159 1.00 74.21 C ATOM 3 C ARG A 1 4.994 -2.196 -0.714 1.00 41.41 C ATOM 4 O ARG A 1 5.664 -2.276 -1.743 1.00 14.30 O ATOM 5 CB ARG A 1 5.806 0.048 0.034 1.00 24.25 C ATOM 6 CG ARG A 1 5.747 1.351 -0.747 1.00 33.23 C ATOM 7 CD ARG A 1 6.913 2.263 -0.398 1.00 45.24 C ATOM 8 NE ARG A 1 6.549 3.257 0.608 1.00 22.42 N ATOM 9 CZ ARG A 1 7.436 3.934 1.328 1.00 4.12 C ATOM 10 NH1 ARG A 1 8.735 3.725 1.152 1.00 14.31 N ATOM 11 NH2 ARG A 1 7.028 4.822 2.224 1.00 41.41 N ATOM 0 H1 ARG A 1 3.583 -0.055 1.461 1.00 3.25 H new ATOM 0 H2 ARG A 1 3.007 -1.568 0.950 1.00 3.25 H new ATOM 0 H3 ARG A 1 4.476 -1.460 1.796 1.00 3.25 H new ATOM 0 HA ARG A 1 3.902 -0.364 -0.874 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.918 0.274 1.094 1.00 24.25 H new ATOM 0 HB3 ARG A 1 6.694 -0.507 -0.269 1.00 24.25 H new ATOM 0 HG2 ARG A 1 5.758 1.137 -1.816 1.00 33.23 H new ATOM 0 HG3 ARG A 1 4.808 1.862 -0.534 1.00 33.23 H new ATOM 0 HD2 ARG A 1 7.745 1.663 -0.030 1.00 45.24 H new ATOM 0 HD3 ARG A 1 7.259 2.769 -1.299 1.00 45.24 H new ATOM 0 HE ARG A 1 5.558 3.442 0.766 1.00 22.42 H new ATOM 0 HH11 ARG A 1 9.053 3.044 0.463 1.00 14.31 H new ATOM 0 HH12 ARG A 1 9.415 4.246 1.706 1.00 14.31 H new ATOM 0 HH21 ARG A 1 6.031 4.986 2.362 1.00 41.41 H new ATOM 0 HH22 ARG A 1 7.711 5.341 2.776 1.00 41.41 H new ATOM 25 N MET A 2 4.596 -3.260 -0.025 1.00 31.30 N ATOM 26 CA MET A 2 4.930 -4.615 -0.450 1.00 3.14 C ATOM 27 C MET A 2 3.926 -5.125 -1.478 1.00 32.23 C ATOM 28 O MET A 2 4.057 -6.237 -1.991 1.00 74.43 O ATOM 29 CB MET A 2 4.967 -5.557 0.755 1.00 3.41 C ATOM 30 CG MET A 2 6.105 -6.563 0.706 1.00 55.14 C ATOM 31 SD MET A 2 5.669 -8.142 1.459 1.00 11.11 S ATOM 32 CE MET A 2 7.174 -9.074 1.185 1.00 21.10 C ATOM 0 H MET A 2 4.042 -3.211 0.830 1.00 31.30 H new ATOM 0 HA MET A 2 5.917 -4.591 -0.913 1.00 3.14 H new ATOM 0 HB2 MET A 2 5.056 -4.965 1.666 1.00 3.41 H new ATOM 0 HB3 MET A 2 4.021 -6.094 0.815 1.00 3.41 H new ATOM 0 HG2 MET A 2 6.395 -6.728 -0.332 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.974 -6.148 1.218 1.00 55.14 H new ATOM 0 HE1 MET A 2 7.061 -10.077 1.597 1.00 21.10 H new ATOM 0 HE2 MET A 2 7.371 -9.141 0.115 1.00 21.10 H new ATOM 0 HE3 MET A 2 8.007 -8.572 1.677 1.00 21.10 H new ATOM 42 N LEU A 3 2.922 -4.307 -1.775 1.00 22.31 N ATOM 43 CA LEU A 3 1.895 -4.676 -2.743 1.00 71.35 C ATOM 44 C LEU A 3 2.087 -3.923 -4.055 1.00 74.20 C ATOM 45 O LEU A 3 1.574 -4.331 -5.099 1.00 2.13 O ATOM 46 CB LEU A 3 0.504 -4.387 -2.175 1.00 44.15 C ATOM 47 CG LEU A 3 -0.080 -5.457 -1.251 1.00 5.43 C ATOM 48 CD1 LEU A 3 -1.268 -4.905 -0.479 1.00 2.01 C ATOM 49 CD2 LEU A 3 -0.485 -6.687 -2.051 1.00 15.10 C ATOM 0 H LEU A 3 2.797 -3.384 -1.359 1.00 22.31 H new ATOM 0 HA LEU A 3 1.985 -5.744 -2.942 1.00 71.35 H new ATOM 0 HB2 LEU A 3 0.546 -3.446 -1.627 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -0.183 -4.241 -3.008 1.00 44.15 H new ATOM 0 HG LEU A 3 0.687 -5.750 -0.534 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -1.670 -5.680 0.173 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -0.947 -4.055 0.123 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -2.039 -4.584 -1.179 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -0.899 -7.439 -1.378 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.236 -6.409 -2.790 1.00 15.10 H new ATOM 0 HD23 LEU A 3 0.389 -7.095 -2.558 1.00 15.10 H new ATOM 61 N LEU A 4 2.830 -2.824 -3.997 1.00 4.24 N ATOM 62 CA LEU A 4 3.093 -2.014 -5.182 1.00 14.15 C ATOM 63 C LEU A 4 4.489 -2.290 -5.731 1.00 1.42 C ATOM 64 O LEU A 4 4.774 -2.017 -6.898 1.00 3.24 O ATOM 65 CB LEU A 4 2.947 -0.527 -4.851 1.00 30.54 C ATOM 66 CG LEU A 4 3.835 -0.001 -3.722 1.00 62.44 C ATOM 67 CD1 LEU A 4 5.116 0.596 -4.285 1.00 50.14 C ATOM 68 CD2 LEU A 4 3.085 1.028 -2.889 1.00 3.25 C ATOM 0 H LEU A 4 3.261 -2.473 -3.142 1.00 4.24 H new ATOM 0 HA LEU A 4 2.363 -2.283 -5.945 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.160 0.048 -5.752 1.00 30.54 H new ATOM 0 HB3 LEU A 4 1.907 -0.334 -4.588 1.00 30.54 H new ATOM 0 HG LEU A 4 4.102 -0.837 -3.075 1.00 62.44 H new ATOM 0 HD11 LEU A 4 5.735 0.965 -3.468 1.00 50.14 H new ATOM 0 HD12 LEU A 4 5.662 -0.169 -4.837 1.00 50.14 H new ATOM 0 HD13 LEU A 4 4.870 1.420 -4.954 1.00 50.14 H new ATOM 0 HD21 LEU A 4 3.732 1.391 -2.091 1.00 3.25 H new ATOM 0 HD22 LEU A 4 2.788 1.863 -3.523 1.00 3.25 H new ATOM 0 HD23 LEU A 4 2.197 0.568 -2.455 1.00 3.25 H new ATOM 80 N THR A 5 5.356 -2.834 -4.884 1.00 72.32 N ATOM 81 CA THR A 5 6.722 -3.149 -5.285 1.00 1.25 C ATOM 82 C THR A 5 6.752 -4.316 -6.265 1.00 31.42 C ATOM 83 O THR A 5 7.263 -4.209 -7.380 1.00 23.20 O ATOM 84 CB THR A 5 7.599 -3.493 -4.067 1.00 75.33 C ATOM 85 OG1 THR A 5 8.191 -2.301 -3.537 1.00 23.11 O ATOM 86 CG2 THR A 5 8.691 -4.481 -4.448 1.00 41.43 C ATOM 0 H THR A 5 5.137 -3.066 -3.915 1.00 72.32 H new ATOM 0 HA THR A 5 7.122 -2.260 -5.772 1.00 1.25 H new ATOM 0 HB THR A 5 6.965 -3.952 -3.308 1.00 75.33 H new ATOM 0 HG1 THR A 5 7.612 -1.931 -2.839 1.00 23.11 H new ATOM 0 HG21 THR A 5 9.298 -4.709 -3.571 1.00 41.43 H new ATOM 0 HG22 THR A 5 8.237 -5.398 -4.823 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.322 -4.045 -5.222 1.00 41.43 H new ATOM 94 N PRO A 6 6.191 -5.460 -5.842 1.00 1.53 N ATOM 95 CA PRO A 6 6.141 -6.669 -6.669 1.00 21.21 C ATOM 96 C PRO A 6 5.189 -6.524 -7.851 1.00 64.41 C ATOM 97 O PRO A 6 5.375 -7.154 -8.893 1.00 40.14 O ATOM 98 CB PRO A 6 5.633 -7.740 -5.701 1.00 35.44 C ATOM 99 CG PRO A 6 4.868 -6.984 -4.669 1.00 64.23 C ATOM 100 CD PRO A 6 5.563 -5.659 -4.526 1.00 52.34 C ATOM 0 HA PRO A 6 7.110 -6.900 -7.112 1.00 21.21 H new ATOM 0 HB2 PRO A 6 5.000 -8.466 -6.211 1.00 35.44 H new ATOM 0 HB3 PRO A 6 6.459 -8.295 -5.255 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.830 -6.849 -4.974 1.00 64.23 H new ATOM 0 HG3 PRO A 6 4.855 -7.522 -3.721 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.860 -4.860 -4.291 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.303 -5.678 -3.726 1.00 52.34 H new ATOM 108 N LEU A 7 4.167 -5.690 -7.684 1.00 21.35 N ATOM 109 CA LEU A 7 3.186 -5.462 -8.738 1.00 72.14 C ATOM 110 C LEU A 7 3.682 -4.412 -9.726 1.00 45.14 C ATOM 111 O LEU A 7 3.253 -4.380 -10.880 1.00 51.41 O ATOM 112 CB LEU A 7 1.853 -5.019 -8.133 1.00 50.45 C ATOM 113 CG LEU A 7 0.930 -6.137 -7.647 1.00 14.24 C ATOM 114 CD1 LEU A 7 1.652 -7.029 -6.649 1.00 34.12 C ATOM 115 CD2 LEU A 7 -0.334 -5.557 -7.031 1.00 4.22 C ATOM 0 H LEU A 7 3.997 -5.161 -6.828 1.00 21.35 H new ATOM 0 HA LEU A 7 3.042 -6.400 -9.275 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.061 -4.356 -7.293 1.00 50.45 H new ATOM 0 HB3 LEU A 7 1.317 -4.431 -8.878 1.00 50.45 H new ATOM 0 HG LEU A 7 0.644 -6.745 -8.506 1.00 14.24 H new ATOM 0 HD11 LEU A 7 0.980 -7.819 -6.314 1.00 34.12 H new ATOM 0 HD12 LEU A 7 2.526 -7.474 -7.125 1.00 34.12 H new ATOM 0 HD13 LEU A 7 1.968 -6.434 -5.792 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.978 -6.368 -6.691 1.00 4.22 H new ATOM 0 HD22 LEU A 7 -0.069 -4.925 -6.184 1.00 4.22 H new ATOM 0 HD23 LEU A 7 -0.862 -4.962 -7.776 1.00 4.22 H new ATOM 127 N ALA A 8 4.589 -3.557 -9.268 1.00 64.32 N ATOM 128 CA ALA A 8 5.148 -2.508 -10.113 1.00 74.44 C ATOM 129 C ALA A 8 5.678 -3.084 -11.422 1.00 12.33 C ATOM 130 O ALA A 8 5.682 -2.410 -12.452 1.00 64.31 O ATOM 131 CB ALA A 8 6.252 -1.767 -9.375 1.00 52.52 C ATOM 0 H ALA A 8 4.953 -3.569 -8.315 1.00 64.32 H new ATOM 0 HA ALA A 8 4.351 -1.804 -10.351 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.660 -0.987 -10.018 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.845 -1.315 -8.470 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.044 -2.467 -9.107 1.00 52.52 H new ATOM 137 N LYS A 9 6.126 -4.334 -11.375 1.00 54.43 N ATOM 138 CA LYS A 9 6.660 -5.000 -12.557 1.00 4.02 C ATOM 139 C LYS A 9 5.532 -5.474 -13.469 1.00 20.15 C ATOM 140 O LYS A 9 5.408 -5.017 -14.606 1.00 15.54 O ATOM 141 CB LYS A 9 7.532 -6.189 -12.148 1.00 2.30 C ATOM 142 CG LYS A 9 8.985 -6.049 -12.564 1.00 2.15 C ATOM 143 CD LYS A 9 9.727 -5.063 -11.676 1.00 3.21 C ATOM 144 CE LYS A 9 10.711 -4.223 -12.477 1.00 31.04 C ATOM 145 NZ LYS A 9 12.095 -4.766 -12.400 1.00 51.11 N ATOM 0 H LYS A 9 6.130 -4.906 -10.531 1.00 54.43 H new ATOM 0 HA LYS A 9 7.270 -4.281 -13.104 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.483 -6.310 -11.066 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.123 -7.098 -12.589 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.474 -7.022 -12.516 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.037 -5.717 -13.601 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.011 -4.410 -11.178 1.00 3.21 H new ATOM 0 HD3 LYS A 9 10.261 -5.605 -10.895 1.00 3.21 H new ATOM 0 HE2 LYS A 9 10.393 -4.186 -13.519 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.702 -3.199 -12.104 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 12.735 -4.166 -12.959 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 12.409 -4.778 -11.408 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 12.110 -5.734 -12.779 1.00 51.11 H new ATOM 159 N ILE A 10 4.714 -6.391 -12.963 1.00 15.11 N ATOM 160 CA ILE A 10 3.595 -6.923 -13.733 1.00 22.21 C ATOM 161 C ILE A 10 2.742 -5.800 -14.310 1.00 11.20 C ATOM 162 O ILE A 10 2.100 -5.966 -15.348 1.00 24.21 O ATOM 163 CB ILE A 10 2.706 -7.839 -12.871 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.185 -9.011 -13.705 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.549 -7.049 -12.278 1.00 53.45 C ATOM 166 CD1 ILE A 10 3.270 -9.966 -14.150 1.00 5.43 C ATOM 0 H ILE A 10 4.804 -6.781 -12.025 1.00 15.11 H new ATOM 0 HA ILE A 10 4.021 -7.507 -14.549 1.00 22.21 H new ATOM 0 HB ILE A 10 3.306 -8.237 -12.053 1.00 31.23 H new ATOM 0 HG12 ILE A 10 1.445 -9.560 -13.122 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.673 -8.621 -14.584 1.00 14.42 H new ATOM 0 HG21 ILE A 10 0.930 -7.710 -11.672 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.939 -6.245 -11.655 1.00 53.45 H new ATOM 0 HG23 ILE A 10 0.948 -6.625 -13.082 1.00 53.45 H new ATOM 0 HD11 ILE A 10 2.828 -10.771 -14.736 1.00 5.43 H new ATOM 0 HD12 ILE A 10 3.998 -9.431 -14.760 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.767 -10.385 -13.275 1.00 5.43 H new ATOM 178 N ILE A 11 2.739 -4.658 -13.632 1.00 45.23 N ATOM 179 CA ILE A 11 1.965 -3.506 -14.080 1.00 65.15 C ATOM 180 C ILE A 11 2.326 -3.125 -15.512 1.00 2.31 C ATOM 181 O ILE A 11 1.511 -2.553 -16.236 1.00 14.04 O ATOM 182 CB ILE A 11 2.190 -2.288 -13.165 1.00 11.33 C ATOM 183 CG1 ILE A 11 0.877 -1.530 -12.956 1.00 72.33 C ATOM 184 CG2 ILE A 11 3.249 -1.369 -13.757 1.00 10.44 C ATOM 185 CD1 ILE A 11 -0.157 -2.317 -12.182 1.00 14.32 C ATOM 0 H ILE A 11 3.263 -4.505 -12.771 1.00 45.23 H new ATOM 0 HA ILE A 11 0.915 -3.794 -14.037 1.00 65.15 H new ATOM 0 HB ILE A 11 2.543 -2.641 -12.196 1.00 11.33 H new ATOM 0 HG12 ILE A 11 1.084 -0.599 -12.428 1.00 72.33 H new ATOM 0 HG13 ILE A 11 0.464 -1.260 -13.928 1.00 72.33 H new ATOM 0 HG21 ILE A 11 3.397 -0.513 -13.099 1.00 10.44 H new ATOM 0 HG22 ILE A 11 4.187 -1.914 -13.860 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.922 -1.021 -14.737 1.00 10.44 H new ATOM 0 HD11 ILE A 11 -1.062 -1.719 -12.071 1.00 14.32 H new ATOM 0 HD12 ILE A 11 -0.393 -3.235 -12.720 1.00 14.32 H new ATOM 0 HD13 ILE A 11 0.237 -2.565 -11.196 1.00 14.32 H new ATOM 197 N ALA A 12 3.550 -3.450 -15.915 1.00 34.21 N ATOM 198 CA ALA A 12 4.016 -3.146 -17.262 1.00 21.10 C ATOM 199 C ALA A 12 4.615 -4.381 -17.927 1.00 61.51 C ATOM 200 O ALA A 12 5.053 -4.328 -19.077 1.00 63.12 O ATOM 201 CB ALA A 12 5.034 -2.016 -17.226 1.00 72.21 C ATOM 0 H ALA A 12 4.236 -3.924 -15.328 1.00 34.21 H new ATOM 0 HA ALA A 12 3.158 -2.827 -17.854 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.373 -1.800 -18.239 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.573 -1.125 -16.799 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.886 -2.313 -16.614 1.00 72.21 H new