USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= -0.0141 (180deg=-0.0141) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.958 USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00322) USER MOD Single : A 6 SER OG : rot 180:sc= -0.899 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.275 0.122 2.906 1.00 0.00 N ATOM 2 CA GLY A 1 -8.423 -0.629 3.791 1.00 0.00 C ATOM 3 C GLY A 1 -7.458 -1.534 3.075 1.00 0.00 C ATOM 4 O GLY A 1 -7.669 -2.748 3.001 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.913 0.723 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.861 0.065 4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.044 -1.228 4.457 1.00 0.00 H new ATOM 8 N ARG A 2 -6.417 -0.960 2.541 1.00 0.00 N ATOM 9 CA ARG A 2 -5.370 -1.706 1.890 1.00 0.00 C ATOM 10 C ARG A 2 -4.124 -0.857 1.815 1.00 0.00 C ATOM 11 O ARG A 2 -4.065 0.089 1.060 1.00 0.00 O ATOM 12 CB ARG A 2 -5.780 -2.193 0.483 1.00 0.00 C ATOM 13 CG ARG A 2 -4.677 -2.958 -0.243 1.00 0.00 C ATOM 14 CD ARG A 2 -5.127 -3.446 -1.609 1.00 0.00 C ATOM 15 NE ARG A 2 -4.038 -4.114 -2.329 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.030 -5.397 -2.733 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.029 -6.218 -2.418 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.001 -5.859 -3.434 1.00 0.00 N ATOM 0 H ARG A 2 -6.267 0.049 2.544 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.175 -2.599 2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.658 -2.833 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.072 -1.333 -0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.805 -2.315 -0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.368 -3.810 0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.963 -4.135 -1.492 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.489 -2.602 -2.197 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.212 -3.555 -2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.814 -5.877 -1.863 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.010 -7.189 -2.731 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.222 -5.242 -3.663 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.990 -6.831 -3.743 1.00 0.00 H new ATOM 32 N ALA A 3 -3.187 -1.167 2.637 1.00 0.00 N ATOM 33 CA ALA A 3 -1.907 -0.519 2.656 1.00 0.00 C ATOM 34 C ALA A 3 -0.850 -1.550 2.486 1.00 0.00 C ATOM 35 O ALA A 3 -0.899 -2.607 3.128 1.00 0.00 O ATOM 36 CB ALA A 3 -1.708 0.267 3.966 1.00 0.00 C ATOM 0 H ALA A 3 -3.284 -1.900 3.340 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.848 0.199 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.730 0.749 3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.486 1.025 4.057 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.767 -0.417 4.813 1.00 0.00 H new ATOM 41 N THR A 4 0.078 -1.292 1.626 1.00 0.00 N ATOM 42 CA THR A 4 1.125 -2.220 1.391 1.00 0.00 C ATOM 43 C THR A 4 2.347 -1.869 2.203 1.00 0.00 C ATOM 44 O THR A 4 2.618 -0.687 2.472 1.00 0.00 O ATOM 45 CB THR A 4 1.471 -2.333 -0.113 1.00 0.00 C ATOM 46 OG1 THR A 4 1.791 -1.042 -0.666 1.00 0.00 O ATOM 47 CG2 THR A 4 0.307 -2.932 -0.882 1.00 0.00 C ATOM 0 H THR A 4 0.130 -0.437 1.071 1.00 0.00 H new ATOM 0 HA THR A 4 0.769 -3.199 1.713 1.00 0.00 H new ATOM 0 HB THR A 4 2.341 -2.984 -0.205 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.008 -1.138 -1.617 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.567 -3.004 -1.938 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.087 -3.926 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.571 -2.296 -0.767 1.00 0.00 H new ATOM 55 N LYS A 5 3.044 -2.883 2.658 1.00 0.00 N ATOM 56 CA LYS A 5 4.271 -2.680 3.387 1.00 0.00 C ATOM 57 C LYS A 5 5.445 -2.736 2.433 1.00 0.00 C ATOM 58 O LYS A 5 6.599 -2.538 2.823 1.00 0.00 O ATOM 59 CB LYS A 5 4.433 -3.696 4.526 1.00 0.00 C ATOM 60 CG LYS A 5 3.374 -3.578 5.617 1.00 0.00 C ATOM 61 CD LYS A 5 3.673 -4.500 6.791 1.00 0.00 C ATOM 62 CE LYS A 5 2.660 -4.322 7.926 1.00 0.00 C ATOM 63 NZ LYS A 5 1.291 -4.765 7.560 1.00 0.00 N ATOM 0 H LYS A 5 2.780 -3.861 2.535 1.00 0.00 H new ATOM 0 HA LYS A 5 4.236 -1.694 3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.400 -4.702 4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.418 -3.569 4.975 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.325 -2.547 5.967 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.396 -3.821 5.203 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.661 -5.536 6.452 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.677 -4.299 7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.997 -4.884 8.797 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.630 -3.272 8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.655 -4.636 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.946 -4.200 6.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.311 -5.770 7.293 1.00 0.00 H new ATOM 77 N SER A 6 5.150 -3.009 1.192 1.00 0.00 N ATOM 78 CA SER A 6 6.120 -3.031 0.154 1.00 0.00 C ATOM 79 C SER A 6 6.387 -1.604 -0.333 1.00 0.00 C ATOM 80 O SER A 6 5.612 -0.694 -0.043 1.00 0.00 O ATOM 81 CB SER A 6 5.607 -3.945 -0.949 1.00 0.00 C ATOM 82 OG SER A 6 4.209 -3.748 -1.152 1.00 0.00 O ATOM 0 H SER A 6 4.205 -3.226 0.876 1.00 0.00 H new ATOM 0 HA SER A 6 7.074 -3.422 0.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.146 -3.745 -1.875 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.799 -4.985 -0.686 1.00 0.00 H new ATOM 0 HG SER A 6 3.895 -4.342 -1.866 1.00 0.00 H new ATOM 88 N ILE A 7 7.474 -1.410 -1.035 1.00 0.00 N ATOM 89 CA ILE A 7 7.852 -0.090 -1.503 1.00 0.00 C ATOM 90 C ILE A 7 7.568 0.006 -3.005 1.00 0.00 C ATOM 91 O ILE A 7 7.934 -0.903 -3.753 1.00 0.00 O ATOM 92 CB ILE A 7 9.369 0.186 -1.233 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.703 0.037 0.267 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.788 1.568 -1.733 1.00 0.00 C ATOM 95 CD1 ILE A 7 8.938 0.980 1.182 1.00 0.00 C ATOM 0 H ILE A 7 8.121 -2.153 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 7 7.270 0.657 -0.963 1.00 0.00 H new ATOM 0 HB ILE A 7 9.935 -0.560 -1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.498 -0.989 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.771 0.203 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.847 1.723 -1.528 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.613 1.635 -2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.203 2.333 -1.221 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.236 0.805 2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.161 2.012 0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.868 0.800 1.077 1.00 0.00 H new ATOM 107 N PRO A 8 6.899 1.074 -3.482 1.00 0.00 N ATOM 108 CA PRO A 8 6.393 2.177 -2.647 1.00 0.00 C ATOM 109 C PRO A 8 5.084 1.796 -1.950 1.00 0.00 C ATOM 110 O PRO A 8 4.271 1.061 -2.525 1.00 0.00 O ATOM 111 CB PRO A 8 6.129 3.308 -3.670 1.00 0.00 C ATOM 112 CG PRO A 8 6.626 2.793 -4.986 1.00 0.00 C ATOM 113 CD PRO A 8 6.583 1.300 -4.888 1.00 0.00 C ATOM 0 HA PRO A 8 7.091 2.450 -1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.067 3.549 -3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.651 4.222 -3.386 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.001 3.148 -5.805 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.639 3.142 -5.184 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.604 0.903 -5.154 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.309 0.828 -5.550 1.00 0.00 H new ATOM 121 N PRO A 9 4.873 2.250 -0.707 1.00 0.00 N ATOM 122 CA PRO A 9 3.651 1.943 0.039 1.00 0.00 C ATOM 123 C PRO A 9 2.421 2.541 -0.634 1.00 0.00 C ATOM 124 O PRO A 9 2.320 3.760 -0.817 1.00 0.00 O ATOM 125 CB PRO A 9 3.880 2.584 1.412 1.00 0.00 C ATOM 126 CG PRO A 9 4.950 3.599 1.199 1.00 0.00 C ATOM 127 CD PRO A 9 5.801 3.090 0.070 1.00 0.00 C ATOM 0 HA PRO A 9 3.465 0.871 0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.967 3.047 1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.185 1.840 2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.520 4.570 0.954 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.544 3.732 2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.202 3.907 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.652 2.516 0.436 1.00 0.00 H new ATOM 135 N ARG A 10 1.519 1.694 -1.024 1.00 0.00 N ATOM 136 CA ARG A 10 0.318 2.108 -1.694 1.00 0.00 C ATOM 137 C ARG A 10 -0.847 1.845 -0.800 1.00 0.00 C ATOM 138 O ARG A 10 -0.958 0.756 -0.226 1.00 0.00 O ATOM 139 CB ARG A 10 0.154 1.365 -3.025 1.00 0.00 C ATOM 140 CG ARG A 10 1.281 1.618 -4.012 1.00 0.00 C ATOM 141 CD ARG A 10 1.434 3.102 -4.284 1.00 0.00 C ATOM 142 NE ARG A 10 2.490 3.402 -5.248 1.00 0.00 N ATOM 143 CZ ARG A 10 2.996 4.626 -5.454 1.00 0.00 C ATOM 144 NH1 ARG A 10 2.588 5.656 -4.709 1.00 0.00 N ATOM 145 NH2 ARG A 10 3.913 4.816 -6.391 1.00 0.00 N ATOM 0 H ARG A 10 1.593 0.686 -0.886 1.00 0.00 H new ATOM 0 HA ARG A 10 0.376 3.174 -1.916 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.090 0.295 -2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.790 1.662 -3.482 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.214 1.218 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.079 1.091 -4.945 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.488 3.497 -4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.648 3.617 -3.347 1.00 0.00 H new ATOM 0 HE ARG A 10 2.866 2.631 -5.799 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.889 5.513 -3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.975 6.586 -4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.235 4.030 -6.957 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.297 5.748 -6.547 1.00 0.00 H new ATOM 159 N ALA A 11 -1.692 2.834 -0.633 1.00 0.00 N ATOM 160 CA ALA A 11 -2.820 2.684 0.236 1.00 0.00 C ATOM 161 C ALA A 11 -4.096 2.987 -0.486 1.00 0.00 C ATOM 162 O ALA A 11 -4.117 3.774 -1.444 1.00 0.00 O ATOM 163 CB ALA A 11 -2.702 3.528 1.522 1.00 0.00 C ATOM 0 H ALA A 11 -1.616 3.744 -1.087 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.835 1.640 0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.586 3.373 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.813 3.225 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.623 4.583 1.259 1.00 0.00 H new ATOM 168 N PHE A 12 -5.134 2.334 -0.060 1.00 0.00 N ATOM 169 CA PHE A 12 -6.446 2.477 -0.629 1.00 0.00 C ATOM 170 C PHE A 12 -7.445 2.763 0.493 1.00 0.00 C ATOM 171 O PHE A 12 -7.358 2.140 1.569 1.00 0.00 O ATOM 172 CB PHE A 12 -6.846 1.203 -1.392 1.00 0.00 C ATOM 173 CG PHE A 12 -5.934 0.849 -2.552 1.00 0.00 C ATOM 174 CD1 PHE A 12 -6.229 1.275 -3.833 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.790 0.085 -2.357 1.00 0.00 C ATOM 176 CE1 PHE A 12 -5.409 0.948 -4.894 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.964 -0.242 -3.415 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.275 0.190 -4.686 1.00 0.00 C ATOM 0 H PHE A 12 -5.094 1.669 0.713 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.445 3.305 -1.337 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.864 0.367 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.861 1.325 -1.769 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.113 1.871 -4.006 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.543 -0.258 -1.363 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.656 1.286 -5.890 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.077 -0.835 -3.246 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.633 -0.064 -5.517 1.00 0.00 H new ATOM 188 N PRO A 13 -8.392 3.704 0.248 1.00 0.00 N ATOM 189 CA PRO A 13 -9.385 4.193 1.231 1.00 0.00 C ATOM 190 C PRO A 13 -10.029 3.130 2.133 1.00 0.00 C ATOM 191 O PRO A 13 -9.951 3.234 3.368 1.00 0.00 O ATOM 192 CB PRO A 13 -10.447 4.819 0.347 1.00 0.00 C ATOM 193 CG PRO A 13 -9.689 5.369 -0.798 1.00 0.00 C ATOM 194 CD PRO A 13 -8.562 4.404 -1.053 1.00 0.00 C ATOM 0 HA PRO A 13 -8.898 4.855 1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.180 4.081 0.022 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.994 5.600 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.326 5.466 -1.677 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.306 6.364 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.807 3.706 -1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.651 4.923 -1.350 1.00 0.00 H new ATOM 202 N ASP A 14 -10.631 2.106 1.526 1.00 0.00 N ATOM 203 CA ASP A 14 -11.410 1.107 2.287 1.00 0.00 C ATOM 204 C ASP A 14 -10.545 0.260 3.211 1.00 0.00 C ATOM 205 O ASP A 14 -11.031 -0.248 4.212 1.00 0.00 O ATOM 206 CB ASP A 14 -12.293 0.204 1.391 1.00 0.00 C ATOM 207 CG ASP A 14 -11.532 -0.839 0.602 1.00 0.00 C ATOM 208 OD1 ASP A 14 -11.365 -1.976 1.095 1.00 0.00 O ATOM 209 OD2 ASP A 14 -11.111 -0.553 -0.535 1.00 0.00 O ATOM 0 H ASP A 14 -10.600 1.940 0.520 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.081 1.699 2.909 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.029 -0.299 2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.846 0.835 0.695 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.216 2.531 3.282 1.00 0.00 N HETATM 216 C WMH A 101 -2.166 1.708 3.891 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.410 3.340 2.261 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.219 3.909 1.954 1.00 0.00 C HETATM 219 N1 WMH A 101 0.697 3.448 2.790 1.00 0.00 N HETATM 220 N2 WMH A 101 0.152 2.618 3.612 1.00 0.00 N