USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 hydrogens (3 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 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 127:sc= 1.72 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.679 USER MOD Single : A 1 GLY N :NH3+ 173:sc= -0.219 (180deg=-0.274) USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0207 (180deg=-0.241) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.687 -1.711 1.746 1.00 0.00 N ATOM 2 CA GLY A 1 -7.994 -2.611 2.620 1.00 0.00 C ATOM 3 C GLY A 1 -6.888 -3.299 1.889 1.00 0.00 C ATOM 4 O GLY A 1 -6.900 -4.522 1.723 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.524 -1.330 2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.590 -2.063 3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.690 -3.349 3.018 1.00 0.00 H new ATOM 8 N ARG A 2 -5.969 -2.512 1.403 1.00 0.00 N ATOM 9 CA ARG A 2 -4.818 -2.985 0.662 1.00 0.00 C ATOM 10 C ARG A 2 -3.647 -2.110 0.990 1.00 0.00 C ATOM 11 O ARG A 2 -3.816 -0.913 1.159 1.00 0.00 O ATOM 12 CB ARG A 2 -5.057 -2.926 -0.846 1.00 0.00 C ATOM 13 CG ARG A 2 -6.014 -3.954 -1.410 1.00 0.00 C ATOM 14 CD ARG A 2 -6.162 -3.767 -2.905 1.00 0.00 C ATOM 15 NE ARG A 2 -4.857 -3.799 -3.587 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.559 -3.132 -4.708 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.507 -2.447 -5.347 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.314 -3.167 -5.195 1.00 0.00 N ATOM 0 H ARG A 2 -5.994 -1.498 1.510 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.633 -4.022 0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.434 -1.934 -1.095 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.097 -3.038 -1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.648 -4.958 -1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.986 -3.860 -0.927 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.803 -4.550 -3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.655 -2.816 -3.106 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.124 -4.374 -3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.459 -2.431 -4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.280 -1.938 -6.202 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.592 -3.702 -4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.086 -2.659 -6.050 1.00 0.00 H new ATOM 32 N ALA A 3 -2.491 -2.695 1.091 1.00 0.00 N ATOM 33 CA ALA A 3 -1.259 -1.992 1.383 1.00 0.00 C ATOM 34 C ALA A 3 -0.124 -2.672 0.676 1.00 0.00 C ATOM 35 O ALA A 3 -0.063 -3.902 0.645 1.00 0.00 O ATOM 36 CB ALA A 3 -1.023 -1.934 2.901 1.00 0.00 C ATOM 0 H ALA A 3 -2.366 -3.700 0.971 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.327 -0.965 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.093 -1.403 3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.852 -1.411 3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.956 -2.947 3.298 1.00 0.00 H new ATOM 41 N THR A 4 0.736 -1.905 0.068 1.00 0.00 N ATOM 42 CA THR A 4 1.839 -2.469 -0.655 1.00 0.00 C ATOM 43 C THR A 4 3.006 -2.772 0.286 1.00 0.00 C ATOM 44 O THR A 4 3.086 -2.236 1.404 1.00 0.00 O ATOM 45 CB THR A 4 2.304 -1.540 -1.804 1.00 0.00 C ATOM 46 OG1 THR A 4 2.726 -0.269 -1.283 1.00 0.00 O ATOM 47 CG2 THR A 4 1.186 -1.323 -2.817 1.00 0.00 C ATOM 0 H THR A 4 0.694 -0.886 0.059 1.00 0.00 H new ATOM 0 HA THR A 4 1.493 -3.403 -1.099 1.00 0.00 H new ATOM 0 HB THR A 4 3.143 -2.024 -2.303 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.627 -0.064 -1.611 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.539 -0.667 -3.613 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.889 -2.282 -3.242 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.330 -0.864 -2.322 1.00 0.00 H new ATOM 55 N LYS A 5 3.901 -3.624 -0.157 1.00 0.00 N ATOM 56 CA LYS A 5 5.066 -3.993 0.616 1.00 0.00 C ATOM 57 C LYS A 5 6.273 -3.173 0.127 1.00 0.00 C ATOM 58 O LYS A 5 7.412 -3.353 0.564 1.00 0.00 O ATOM 59 CB LYS A 5 5.304 -5.518 0.486 1.00 0.00 C ATOM 60 CG LYS A 5 6.450 -6.084 1.322 1.00 0.00 C ATOM 61 CD LYS A 5 6.244 -5.835 2.803 1.00 0.00 C ATOM 62 CE LYS A 5 7.412 -6.355 3.621 1.00 0.00 C ATOM 63 NZ LYS A 5 8.690 -5.687 3.283 1.00 0.00 N ATOM 0 H LYS A 5 3.842 -4.083 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 5 4.917 -3.771 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.386 -6.035 0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.495 -5.749 -0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.536 -7.156 1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.389 -5.631 1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.121 -4.766 2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.324 -6.320 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.201 -6.211 4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.514 -7.428 3.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.397 -5.899 4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.030 -6.034 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.542 -4.659 3.232 1.00 0.00 H new ATOM 77 N SER A 6 6.000 -2.248 -0.743 1.00 0.00 N ATOM 78 CA SER A 6 7.004 -1.393 -1.295 1.00 0.00 C ATOM 79 C SER A 6 7.257 -0.189 -0.381 1.00 0.00 C ATOM 80 O SER A 6 6.596 -0.037 0.660 1.00 0.00 O ATOM 81 CB SER A 6 6.547 -0.953 -2.681 1.00 0.00 C ATOM 82 OG SER A 6 5.172 -0.546 -2.659 1.00 0.00 O ATOM 0 H SER A 6 5.060 -2.064 -1.094 1.00 0.00 H new ATOM 0 HA SER A 6 7.949 -1.930 -1.378 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.169 -0.129 -3.029 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.677 -1.772 -3.389 1.00 0.00 H new ATOM 0 HG SER A 6 4.899 -0.266 -3.558 1.00 0.00 H new ATOM 88 N ILE A 7 8.236 0.609 -0.730 1.00 0.00 N ATOM 89 CA ILE A 7 8.542 1.827 -0.021 1.00 0.00 C ATOM 90 C ILE A 7 8.528 2.989 -1.030 1.00 0.00 C ATOM 91 O ILE A 7 9.235 2.931 -2.049 1.00 0.00 O ATOM 92 CB ILE A 7 9.930 1.749 0.699 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.935 0.604 1.734 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.270 3.081 1.374 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.250 0.424 2.471 1.00 0.00 C ATOM 0 H ILE A 7 8.850 0.429 -1.524 1.00 0.00 H new ATOM 0 HA ILE A 7 7.792 1.984 0.754 1.00 0.00 H new ATOM 0 HB ILE A 7 10.693 1.544 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.147 0.788 2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.688 -0.328 1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.239 3.002 1.867 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.309 3.870 0.623 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.505 3.320 2.113 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.161 -0.402 3.177 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.042 0.205 1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.492 1.339 3.011 1.00 0.00 H new ATOM 107 N PRO A 8 7.692 4.029 -0.811 1.00 0.00 N ATOM 108 CA PRO A 8 6.769 4.118 0.332 1.00 0.00 C ATOM 109 C PRO A 8 5.575 3.174 0.165 1.00 0.00 C ATOM 110 O PRO A 8 5.166 2.878 -0.969 1.00 0.00 O ATOM 111 CB PRO A 8 6.273 5.584 0.291 1.00 0.00 C ATOM 112 CG PRO A 8 7.143 6.269 -0.707 1.00 0.00 C ATOM 113 CD PRO A 8 7.580 5.210 -1.666 1.00 0.00 C ATOM 0 HA PRO A 8 7.254 3.841 1.268 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.224 5.636 -0.001 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.354 6.054 1.271 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.598 7.061 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.001 6.735 -0.222 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.854 5.064 -2.466 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.530 5.459 -2.139 1.00 0.00 H new ATOM 121 N PRO A 9 5.038 2.649 1.263 1.00 0.00 N ATOM 122 CA PRO A 9 3.878 1.781 1.211 1.00 0.00 C ATOM 123 C PRO A 9 2.620 2.576 0.846 1.00 0.00 C ATOM 124 O PRO A 9 2.338 3.630 1.437 1.00 0.00 O ATOM 125 CB PRO A 9 3.785 1.211 2.631 1.00 0.00 C ATOM 126 CG PRO A 9 4.458 2.223 3.493 1.00 0.00 C ATOM 127 CD PRO A 9 5.528 2.847 2.647 1.00 0.00 C ATOM 0 HA PRO A 9 3.963 1.001 0.454 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.747 1.063 2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.278 0.241 2.701 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.748 2.974 3.839 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.886 1.756 4.380 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.657 3.904 2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.494 2.366 2.803 1.00 0.00 H new ATOM 135 N ILE A 10 1.913 2.100 -0.143 1.00 0.00 N ATOM 136 CA ILE A 10 0.705 2.730 -0.596 1.00 0.00 C ATOM 137 C ILE A 10 -0.455 1.952 -0.026 1.00 0.00 C ATOM 138 O ILE A 10 -0.483 0.714 -0.133 1.00 0.00 O ATOM 139 CB ILE A 10 0.600 2.711 -2.145 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.847 3.337 -2.784 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.654 3.454 -2.598 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.849 3.288 -4.301 1.00 0.00 C ATOM 0 H ILE A 10 2.162 1.257 -0.661 1.00 0.00 H new ATOM 0 HA ILE A 10 0.700 3.770 -0.269 1.00 0.00 H new ATOM 0 HB ILE A 10 0.533 1.673 -2.471 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.925 4.376 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.732 2.821 -2.412 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.716 3.433 -3.686 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.535 2.972 -2.175 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.607 4.488 -2.257 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.762 3.749 -4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.803 2.250 -4.632 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.984 3.829 -4.684 1.00 0.00 H new ATOM 154 N ALA A 11 -1.377 2.630 0.606 1.00 0.00 N ATOM 155 CA ALA A 11 -2.502 1.954 1.178 1.00 0.00 C ATOM 156 C ALA A 11 -3.784 2.442 0.584 1.00 0.00 C ATOM 157 O ALA A 11 -3.952 3.625 0.302 1.00 0.00 O ATOM 158 CB ALA A 11 -2.525 2.008 2.712 1.00 0.00 C ATOM 0 H ALA A 11 -1.368 3.642 0.735 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.392 0.900 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.402 1.477 3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.624 1.538 3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.565 3.047 3.039 1.00 0.00 H new ATOM 163 N PHE A 12 -4.664 1.534 0.387 1.00 0.00 N ATOM 164 CA PHE A 12 -5.908 1.789 -0.268 1.00 0.00 C ATOM 165 C PHE A 12 -7.045 1.584 0.721 1.00 0.00 C ATOM 166 O PHE A 12 -7.063 0.560 1.432 1.00 0.00 O ATOM 167 CB PHE A 12 -6.064 0.864 -1.482 1.00 0.00 C ATOM 168 CG PHE A 12 -4.941 0.969 -2.495 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.982 1.924 -3.496 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.847 0.113 -2.440 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.958 2.025 -4.420 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.823 0.208 -3.361 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.877 1.166 -4.353 1.00 0.00 C ATOM 0 H PHE A 12 -4.544 0.565 0.681 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.932 2.819 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.127 -0.167 -1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.008 1.091 -1.978 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.824 2.598 -3.556 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.797 -0.638 -1.665 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.003 2.776 -5.195 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.981 -0.466 -3.305 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.077 1.244 -5.075 1.00 0.00 H new ATOM 183 N PRO A 13 -7.987 2.562 0.809 1.00 0.00 N ATOM 184 CA PRO A 13 -9.144 2.546 1.748 1.00 0.00 C ATOM 185 C PRO A 13 -9.914 1.217 1.793 1.00 0.00 C ATOM 186 O PRO A 13 -10.482 0.857 2.832 1.00 0.00 O ATOM 187 CB PRO A 13 -10.046 3.648 1.202 1.00 0.00 C ATOM 188 CG PRO A 13 -9.107 4.617 0.581 1.00 0.00 C ATOM 189 CD PRO A 13 -7.993 3.798 -0.012 1.00 0.00 C ATOM 0 HA PRO A 13 -8.806 2.687 2.775 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.754 3.257 0.472 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.631 4.113 1.996 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.608 5.207 -0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.723 5.318 1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.174 3.579 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.038 4.321 0.045 1.00 0.00 H new ATOM 197 N ASP A 14 -9.929 0.500 0.675 1.00 0.00 N ATOM 198 CA ASP A 14 -10.583 -0.816 0.582 1.00 0.00 C ATOM 199 C ASP A 14 -9.978 -1.792 1.583 1.00 0.00 C ATOM 200 O ASP A 14 -10.683 -2.577 2.213 1.00 0.00 O ATOM 201 CB ASP A 14 -10.424 -1.394 -0.828 1.00 0.00 C ATOM 202 CG ASP A 14 -11.075 -2.757 -0.995 1.00 0.00 C ATOM 203 OD1 ASP A 14 -12.240 -2.827 -1.451 1.00 0.00 O ATOM 204 OD2 ASP A 14 -10.431 -3.782 -0.719 1.00 0.00 O ATOM 0 H ASP A 14 -9.492 0.806 -0.194 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.641 -0.677 0.806 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.858 -0.701 -1.549 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.363 -1.475 -1.063 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -0.893 0.378 3.664 1.00 0.00 N HETATM 211 C WMH A 101 -1.700 -0.748 3.567 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.226 1.601 3.332 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.159 2.400 3.559 1.00 0.00 C HETATM 214 N1 WMH A 101 0.824 1.649 4.034 1.00 0.00 N HETATM 215 N2 WMH A 101 0.431 0.426 4.116 1.00 0.00 N