USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 159:sc= -0.44 (180deg=-0.838) USER MOD Single : A 4 THR OG1 : rot 142:sc= 0.638 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.451 -1.999 1.074 1.00 0.00 N ATOM 2 CA GLY A 1 -7.744 -3.150 1.554 1.00 0.00 C ATOM 3 C GLY A 1 -6.530 -3.398 0.712 1.00 0.00 C ATOM 4 O GLY A 1 -6.256 -4.524 0.312 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.436 -2.034 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.451 -2.999 2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.396 -4.023 1.531 1.00 0.00 H new ATOM 8 N ARG A 2 -5.811 -2.345 0.418 1.00 0.00 N ATOM 9 CA ARG A 2 -4.654 -2.437 -0.438 1.00 0.00 C ATOM 10 C ARG A 2 -3.506 -1.649 0.153 1.00 0.00 C ATOM 11 O ARG A 2 -3.525 -0.430 0.170 1.00 0.00 O ATOM 12 CB ARG A 2 -4.999 -1.933 -1.857 1.00 0.00 C ATOM 13 CG ARG A 2 -3.867 -1.984 -2.907 1.00 0.00 C ATOM 14 CD ARG A 2 -3.393 -3.407 -3.217 1.00 0.00 C ATOM 15 NE ARG A 2 -2.516 -3.975 -2.174 1.00 0.00 N ATOM 16 CZ ARG A 2 -2.602 -5.225 -1.689 1.00 0.00 C ATOM 17 NH1 ARG A 2 -3.592 -6.030 -2.062 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.700 -5.658 -0.823 1.00 0.00 N ATOM 0 H ARG A 2 -6.008 -1.405 0.762 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.349 -3.481 -0.513 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.837 -2.520 -2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.343 -0.902 -1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.213 -1.515 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.022 -1.397 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.263 -4.052 -3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.860 -3.405 -4.168 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.788 -3.371 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.296 -5.700 -2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.648 -6.977 -1.688 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.942 -5.043 -0.526 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.762 -6.606 -0.453 1.00 0.00 H new ATOM 32 N ALA A 3 -2.562 -2.355 0.685 1.00 0.00 N ATOM 33 CA ALA A 3 -1.348 -1.789 1.225 1.00 0.00 C ATOM 34 C ALA A 3 -0.163 -2.374 0.534 1.00 0.00 C ATOM 35 O ALA A 3 -0.172 -3.559 0.170 1.00 0.00 O ATOM 36 CB ALA A 3 -1.255 -2.015 2.744 1.00 0.00 C ATOM 0 H ALA A 3 -2.606 -3.371 0.763 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.365 -0.713 1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.330 -1.578 3.121 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.106 -1.543 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.262 -3.085 2.954 1.00 0.00 H new ATOM 41 N THR A 4 0.803 -1.559 0.273 1.00 0.00 N ATOM 42 CA THR A 4 2.018 -2.020 -0.274 1.00 0.00 C ATOM 43 C THR A 4 3.035 -2.120 0.847 1.00 0.00 C ATOM 44 O THR A 4 3.101 -1.246 1.724 1.00 0.00 O ATOM 45 CB THR A 4 2.521 -1.099 -1.410 1.00 0.00 C ATOM 46 OG1 THR A 4 2.600 0.261 -0.949 1.00 0.00 O ATOM 47 CG2 THR A 4 1.585 -1.163 -2.610 1.00 0.00 C ATOM 0 H THR A 4 0.764 -0.553 0.436 1.00 0.00 H new ATOM 0 HA THR A 4 1.865 -3.001 -0.723 1.00 0.00 H new ATOM 0 HB THR A 4 3.511 -1.444 -1.709 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.393 0.691 -1.333 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.958 -0.508 -3.397 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.539 -2.187 -2.981 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.588 -0.840 -2.311 1.00 0.00 H new ATOM 55 N LYS A 5 3.770 -3.192 0.863 1.00 0.00 N ATOM 56 CA LYS A 5 4.783 -3.413 1.877 1.00 0.00 C ATOM 57 C LYS A 5 6.124 -2.994 1.330 1.00 0.00 C ATOM 58 O LYS A 5 7.137 -3.008 2.022 1.00 0.00 O ATOM 59 CB LYS A 5 4.804 -4.884 2.294 1.00 0.00 C ATOM 60 CG LYS A 5 3.469 -5.378 2.835 1.00 0.00 C ATOM 61 CD LYS A 5 3.517 -6.838 3.266 1.00 0.00 C ATOM 62 CE LYS A 5 3.855 -7.764 2.106 1.00 0.00 C ATOM 63 NZ LYS A 5 3.796 -9.190 2.495 1.00 0.00 N ATOM 0 H LYS A 5 3.692 -3.944 0.178 1.00 0.00 H new ATOM 0 HA LYS A 5 4.554 -2.818 2.761 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.088 -5.493 1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.571 -5.028 3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.175 -4.762 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.703 -5.254 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.260 -6.959 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.554 -7.123 3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.161 -7.584 1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.853 -7.531 1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.033 -9.784 1.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.477 -9.369 3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.837 -9.421 2.824 1.00 0.00 H new ATOM 77 N SER A 6 6.106 -2.626 0.088 1.00 0.00 N ATOM 78 CA SER A 6 7.263 -2.181 -0.602 1.00 0.00 C ATOM 79 C SER A 6 7.196 -0.655 -0.697 1.00 0.00 C ATOM 80 O SER A 6 6.111 -0.077 -0.598 1.00 0.00 O ATOM 81 CB SER A 6 7.272 -2.825 -1.978 1.00 0.00 C ATOM 82 OG SER A 6 7.087 -4.242 -1.864 1.00 0.00 O ATOM 0 H SER A 6 5.262 -2.629 -0.484 1.00 0.00 H new ATOM 0 HA SER A 6 8.181 -2.460 -0.084 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.481 -2.396 -2.593 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.216 -2.614 -2.480 1.00 0.00 H new ATOM 0 HG SER A 6 7.093 -4.646 -2.757 1.00 0.00 H new ATOM 88 N ILE A 7 8.326 -0.021 -0.871 1.00 0.00 N ATOM 89 CA ILE A 7 8.413 1.430 -0.901 1.00 0.00 C ATOM 90 C ILE A 7 7.932 1.982 -2.252 1.00 0.00 C ATOM 91 O ILE A 7 8.345 1.487 -3.304 1.00 0.00 O ATOM 92 CB ILE A 7 9.875 1.882 -0.620 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.316 1.383 0.765 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.022 3.401 -0.719 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.754 1.696 1.106 1.00 0.00 C ATOM 0 H ILE A 7 9.222 -0.492 -0.997 1.00 0.00 H new ATOM 0 HA ILE A 7 7.763 1.830 -0.123 1.00 0.00 H new ATOM 0 HB ILE A 7 10.521 1.443 -1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.670 1.827 1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.169 0.304 0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.056 3.680 -0.517 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.747 3.729 -1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.368 3.878 0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.985 1.310 2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.412 1.229 0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.905 2.775 1.092 1.00 0.00 H new ATOM 107 N PRO A 8 7.056 3.014 -2.256 1.00 0.00 N ATOM 108 CA PRO A 8 6.515 3.650 -1.044 1.00 0.00 C ATOM 109 C PRO A 8 5.270 2.922 -0.519 1.00 0.00 C ATOM 110 O PRO A 8 4.412 2.502 -1.310 1.00 0.00 O ATOM 111 CB PRO A 8 6.126 5.064 -1.535 1.00 0.00 C ATOM 112 CG PRO A 8 6.470 5.100 -2.999 1.00 0.00 C ATOM 113 CD PRO A 8 6.549 3.673 -3.446 1.00 0.00 C ATOM 0 HA PRO A 8 7.230 3.642 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.064 5.254 -1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.671 5.832 -0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.712 5.643 -3.563 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.418 5.612 -3.163 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.576 3.284 -3.745 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.217 3.548 -4.298 1.00 0.00 H new ATOM 121 N PRO A 9 5.152 2.743 0.806 1.00 0.00 N ATOM 122 CA PRO A 9 4.002 2.075 1.395 1.00 0.00 C ATOM 123 C PRO A 9 2.746 2.944 1.308 1.00 0.00 C ATOM 124 O PRO A 9 2.596 3.942 2.032 1.00 0.00 O ATOM 125 CB PRO A 9 4.412 1.836 2.851 1.00 0.00 C ATOM 126 CG PRO A 9 5.457 2.863 3.137 1.00 0.00 C ATOM 127 CD PRO A 9 6.131 3.172 1.826 1.00 0.00 C ATOM 0 HA PRO A 9 3.750 1.150 0.876 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.560 1.943 3.523 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.802 0.828 2.990 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.010 3.761 3.564 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.178 2.489 3.864 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.360 4.234 1.736 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.073 2.633 1.726 1.00 0.00 H new ATOM 135 N ILE A 10 1.896 2.608 0.384 1.00 0.00 N ATOM 136 CA ILE A 10 0.670 3.326 0.156 1.00 0.00 C ATOM 137 C ILE A 10 -0.483 2.446 0.574 1.00 0.00 C ATOM 138 O ILE A 10 -0.438 1.215 0.379 1.00 0.00 O ATOM 139 CB ILE A 10 0.524 3.775 -1.333 1.00 0.00 C ATOM 140 CG1 ILE A 10 0.557 2.563 -2.291 1.00 0.00 C ATOM 141 CG2 ILE A 10 1.629 4.768 -1.686 1.00 0.00 C ATOM 142 CD1 ILE A 10 0.399 2.913 -3.759 1.00 0.00 C ATOM 0 H ILE A 10 2.034 1.816 -0.244 1.00 0.00 H new ATOM 0 HA ILE A 10 0.676 4.239 0.751 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.444 4.262 -1.451 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.502 2.036 -2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.237 1.872 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.522 5.077 -2.726 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.554 5.641 -1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.601 4.295 -1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.434 2.002 -4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.558 3.411 -3.913 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.207 3.578 -4.064 1.00 0.00 H new ATOM 154 N ALA A 11 -1.481 3.029 1.200 1.00 0.00 N ATOM 155 CA ALA A 11 -2.574 2.240 1.700 1.00 0.00 C ATOM 156 C ALA A 11 -3.901 2.797 1.308 1.00 0.00 C ATOM 157 O ALA A 11 -4.134 4.004 1.357 1.00 0.00 O ATOM 158 CB ALA A 11 -2.510 2.014 3.220 1.00 0.00 C ATOM 0 H ALA A 11 -1.555 4.032 1.371 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.464 1.265 1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.362 1.412 3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.586 1.494 3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.536 2.976 3.732 1.00 0.00 H new ATOM 163 N PHE A 12 -4.748 1.916 0.906 1.00 0.00 N ATOM 164 CA PHE A 12 -6.071 2.233 0.464 1.00 0.00 C ATOM 165 C PHE A 12 -7.051 1.512 1.349 1.00 0.00 C ATOM 166 O PHE A 12 -6.899 0.293 1.561 1.00 0.00 O ATOM 167 CB PHE A 12 -6.281 1.758 -0.980 1.00 0.00 C ATOM 168 CG PHE A 12 -5.350 2.369 -1.985 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.083 1.846 -2.193 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.746 3.459 -2.722 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.236 2.407 -3.116 1.00 0.00 C ATOM 172 CE2 PHE A 12 -4.905 4.023 -3.648 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.647 3.499 -3.846 1.00 0.00 C ATOM 0 H PHE A 12 -4.537 0.919 0.873 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.217 3.312 0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.167 0.674 -1.011 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.307 1.979 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.759 0.988 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.730 3.877 -2.571 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.250 1.993 -3.269 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.230 4.878 -4.222 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.984 3.944 -4.573 1.00 0.00 H new ATOM 183 N PRO A 13 -8.070 2.225 1.881 1.00 0.00 N ATOM 184 CA PRO A 13 -9.131 1.634 2.739 1.00 0.00 C ATOM 185 C PRO A 13 -9.878 0.465 2.065 1.00 0.00 C ATOM 186 O PRO A 13 -10.618 -0.281 2.714 1.00 0.00 O ATOM 187 CB PRO A 13 -10.088 2.797 2.975 1.00 0.00 C ATOM 188 CG PRO A 13 -9.246 4.007 2.817 1.00 0.00 C ATOM 189 CD PRO A 13 -8.251 3.684 1.741 1.00 0.00 C ATOM 0 HA PRO A 13 -8.709 1.208 3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.909 2.788 2.258 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.533 2.750 3.969 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.852 4.870 2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.743 4.256 3.751 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.625 3.951 0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.314 4.222 1.883 1.00 0.00 H new ATOM 197 N ASP A 14 -9.675 0.321 0.760 1.00 0.00 N ATOM 198 CA ASP A 14 -10.211 -0.794 -0.037 1.00 0.00 C ATOM 199 C ASP A 14 -9.603 -2.106 0.447 1.00 0.00 C ATOM 200 O ASP A 14 -10.169 -3.185 0.258 1.00 0.00 O ATOM 201 CB ASP A 14 -9.842 -0.628 -1.526 1.00 0.00 C ATOM 202 CG ASP A 14 -10.360 0.637 -2.157 1.00 0.00 C ATOM 203 OD1 ASP A 14 -11.485 0.635 -2.682 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.635 1.663 -2.148 1.00 0.00 O ATOM 0 H ASP A 14 -9.126 0.982 0.211 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.295 -0.799 0.078 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.757 -0.650 -1.624 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.230 -1.482 -2.081 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -0.957 0.155 3.801 1.00 0.00 N HETATM 211 C WMH A 101 -1.855 -0.894 3.569 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.217 1.436 3.687 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.081 2.120 3.966 1.00 0.00 C HETATM 214 N1 WMH A 101 0.871 1.243 4.253 1.00 0.00 N HETATM 215 N2 WMH A 101 0.397 0.048 4.170 1.00 0.00 N