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 Single : A 1 GLY N :NH3+ 159:sc= -0.439 (180deg=-0.808) USER MOD Single : A 4 THR OG1 : rot 146:sc= 0.315 USER MOD Single : A 5 LYS NZ :NH3+ 171:sc=-0.00626 (180deg=-0.0945) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.487 -1.939 1.224 1.00 0.00 N ATOM 2 CA GLY A 1 -7.785 -2.952 1.940 1.00 0.00 C ATOM 3 C GLY A 1 -6.576 -3.342 1.160 1.00 0.00 C ATOM 4 O GLY A 1 -6.424 -4.500 0.753 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.475 -1.908 1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.496 -2.586 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.428 -3.818 2.097 1.00 0.00 H new ATOM 8 N ARG A 2 -5.740 -2.373 0.898 1.00 0.00 N ATOM 9 CA ARG A 2 -4.565 -2.587 0.102 1.00 0.00 C ATOM 10 C ARG A 2 -3.433 -1.759 0.655 1.00 0.00 C ATOM 11 O ARG A 2 -3.536 -0.547 0.735 1.00 0.00 O ATOM 12 CB ARG A 2 -4.835 -2.188 -1.352 1.00 0.00 C ATOM 13 CG ARG A 2 -3.691 -2.476 -2.320 1.00 0.00 C ATOM 14 CD ARG A 2 -3.499 -3.968 -2.523 1.00 0.00 C ATOM 15 NE ARG A 2 -4.692 -4.587 -3.121 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.993 -5.897 -3.093 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.178 -6.771 -2.494 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.102 -6.327 -3.679 1.00 0.00 N ATOM 0 H ARG A 2 -5.855 -1.416 1.230 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.296 -3.643 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.725 -2.713 -1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.060 -1.122 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.896 -2.000 -3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.769 -2.038 -1.937 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.636 -4.141 -3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.283 -4.442 -1.566 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.348 -3.969 -3.598 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.318 -6.446 -2.052 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.416 -7.763 -2.479 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.721 -5.665 -4.147 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.336 -7.320 -3.661 1.00 0.00 H new ATOM 32 N ALA A 3 -2.397 -2.412 1.050 1.00 0.00 N ATOM 33 CA ALA A 3 -1.212 -1.786 1.568 1.00 0.00 C ATOM 34 C ALA A 3 -0.014 -2.420 0.916 1.00 0.00 C ATOM 35 O ALA A 3 0.043 -3.646 0.776 1.00 0.00 O ATOM 36 CB ALA A 3 -1.188 -1.917 3.096 1.00 0.00 C ATOM 0 H ALA A 3 -2.340 -3.430 1.024 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.198 -0.720 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.289 -1.442 3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.068 -1.431 3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.190 -2.972 3.371 1.00 0.00 H new ATOM 41 N THR A 4 0.905 -1.609 0.471 1.00 0.00 N ATOM 42 CA THR A 4 2.054 -2.087 -0.242 1.00 0.00 C ATOM 43 C THR A 4 3.188 -2.489 0.700 1.00 0.00 C ATOM 44 O THR A 4 3.439 -1.830 1.712 1.00 0.00 O ATOM 45 CB THR A 4 2.524 -1.034 -1.267 1.00 0.00 C ATOM 46 OG1 THR A 4 2.652 0.254 -0.626 1.00 0.00 O ATOM 47 CG2 THR A 4 1.524 -0.933 -2.410 1.00 0.00 C ATOM 0 H THR A 4 0.877 -0.597 0.593 1.00 0.00 H new ATOM 0 HA THR A 4 1.760 -2.988 -0.780 1.00 0.00 H new ATOM 0 HB THR A 4 3.492 -1.340 -1.663 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.399 0.746 -1.026 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.866 -0.187 -3.127 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.439 -1.900 -2.905 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.551 -0.639 -2.017 1.00 0.00 H new ATOM 55 N LYS A 5 3.856 -3.577 0.371 1.00 0.00 N ATOM 56 CA LYS A 5 4.953 -4.085 1.175 1.00 0.00 C ATOM 57 C LYS A 5 6.286 -3.592 0.614 1.00 0.00 C ATOM 58 O LYS A 5 7.367 -3.966 1.072 1.00 0.00 O ATOM 59 CB LYS A 5 4.898 -5.625 1.262 1.00 0.00 C ATOM 60 CG LYS A 5 4.954 -6.360 -0.079 1.00 0.00 C ATOM 61 CD LYS A 5 4.833 -7.870 0.119 1.00 0.00 C ATOM 62 CE LYS A 5 4.882 -8.630 -1.203 1.00 0.00 C ATOM 63 NZ LYS A 5 6.172 -8.463 -1.902 1.00 0.00 N ATOM 0 H LYS A 5 3.655 -4.134 -0.460 1.00 0.00 H new ATOM 0 HA LYS A 5 4.858 -3.703 2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.728 -5.967 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.980 -5.911 1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.149 -6.009 -0.724 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.892 -6.130 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.640 -8.216 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.897 -8.094 0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.708 -9.690 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.075 -8.283 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.215 -9.114 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.259 -7.483 -2.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.952 -8.674 -1.247 1.00 0.00 H new ATOM 77 N SER A 6 6.187 -2.741 -0.363 1.00 0.00 N ATOM 78 CA SER A 6 7.320 -2.134 -0.980 1.00 0.00 C ATOM 79 C SER A 6 7.256 -0.628 -0.734 1.00 0.00 C ATOM 80 O SER A 6 6.257 -0.126 -0.194 1.00 0.00 O ATOM 81 CB SER A 6 7.310 -2.442 -2.471 1.00 0.00 C ATOM 82 OG SER A 6 7.323 -3.846 -2.711 1.00 0.00 O ATOM 0 H SER A 6 5.295 -2.445 -0.759 1.00 0.00 H new ATOM 0 HA SER A 6 8.245 -2.527 -0.557 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.425 -2.001 -2.929 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.177 -1.982 -2.945 1.00 0.00 H new ATOM 0 HG SER A 6 7.314 -4.013 -3.677 1.00 0.00 H new ATOM 88 N ILE A 7 8.298 0.076 -1.085 1.00 0.00 N ATOM 89 CA ILE A 7 8.357 1.509 -0.886 1.00 0.00 C ATOM 90 C ILE A 7 7.853 2.227 -2.152 1.00 0.00 C ATOM 91 O ILE A 7 8.239 1.860 -3.269 1.00 0.00 O ATOM 92 CB ILE A 7 9.818 1.956 -0.544 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.290 1.268 0.752 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.926 3.475 -0.414 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.712 1.605 1.164 1.00 0.00 C ATOM 0 H ILE A 7 9.132 -0.322 -1.517 1.00 0.00 H new ATOM 0 HA ILE A 7 7.716 1.779 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 7 10.465 1.651 -1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.615 1.546 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.208 0.188 0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.954 3.748 -0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.635 3.942 -1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.266 3.820 0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.959 1.077 2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.401 1.301 0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.799 2.679 1.327 1.00 0.00 H new ATOM 107 N PRO A 8 6.998 3.254 -2.019 1.00 0.00 N ATOM 108 CA PRO A 8 6.495 3.752 -0.738 1.00 0.00 C ATOM 109 C PRO A 8 5.260 2.988 -0.254 1.00 0.00 C ATOM 110 O PRO A 8 4.477 2.476 -1.065 1.00 0.00 O ATOM 111 CB PRO A 8 6.109 5.210 -1.055 1.00 0.00 C ATOM 112 CG PRO A 8 6.410 5.411 -2.511 1.00 0.00 C ATOM 113 CD PRO A 8 6.469 4.047 -3.118 1.00 0.00 C ATOM 0 HA PRO A 8 7.235 3.641 0.055 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.054 5.388 -0.847 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.678 5.907 -0.439 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.639 6.016 -2.988 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.355 5.937 -2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.487 3.699 -3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.118 4.017 -3.993 1.00 0.00 H new ATOM 121 N PRO A 9 5.069 2.891 1.063 1.00 0.00 N ATOM 122 CA PRO A 9 3.906 2.232 1.622 1.00 0.00 C ATOM 123 C PRO A 9 2.677 3.124 1.479 1.00 0.00 C ATOM 124 O PRO A 9 2.570 4.189 2.122 1.00 0.00 O ATOM 125 CB PRO A 9 4.270 2.034 3.095 1.00 0.00 C ATOM 126 CG PRO A 9 5.225 3.135 3.397 1.00 0.00 C ATOM 127 CD PRO A 9 5.966 3.419 2.116 1.00 0.00 C ATOM 0 HA PRO A 9 3.664 1.293 1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.387 2.089 3.732 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.724 1.058 3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.697 4.023 3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.915 2.844 4.189 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.148 4.486 1.988 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.938 2.925 2.098 1.00 0.00 H new ATOM 135 N ILE A 10 1.809 2.751 0.600 1.00 0.00 N ATOM 136 CA ILE A 10 0.602 3.489 0.369 1.00 0.00 C ATOM 137 C ILE A 10 -0.562 2.577 0.666 1.00 0.00 C ATOM 138 O ILE A 10 -0.520 1.374 0.348 1.00 0.00 O ATOM 139 CB ILE A 10 0.533 4.069 -1.084 1.00 0.00 C ATOM 140 CG1 ILE A 10 -0.749 4.899 -1.286 1.00 0.00 C ATOM 141 CG2 ILE A 10 0.648 2.963 -2.134 1.00 0.00 C ATOM 142 CD1 ILE A 10 -0.851 5.566 -2.641 1.00 0.00 C ATOM 0 H ILE A 10 1.913 1.922 0.016 1.00 0.00 H new ATOM 0 HA ILE A 10 0.572 4.356 1.029 1.00 0.00 H new ATOM 0 HB ILE A 10 1.387 4.733 -1.216 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.614 4.250 -1.147 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.798 5.665 -0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.596 3.401 -3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.600 2.445 -2.014 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.170 2.254 -2.006 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.782 6.129 -2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.008 6.243 -2.778 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.837 4.806 -3.423 1.00 0.00 H new ATOM 154 N ALA A 11 -1.560 3.092 1.327 1.00 0.00 N ATOM 155 CA ALA A 11 -2.649 2.265 1.724 1.00 0.00 C ATOM 156 C ALA A 11 -3.943 2.781 1.193 1.00 0.00 C ATOM 157 O ALA A 11 -4.202 3.985 1.196 1.00 0.00 O ATOM 158 CB ALA A 11 -2.709 2.074 3.235 1.00 0.00 C ATOM 0 H ALA A 11 -1.637 4.073 1.597 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.474 1.282 1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.556 1.436 3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.787 1.606 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.827 3.043 3.720 1.00 0.00 H new ATOM 163 N PHE A 12 -4.743 1.881 0.753 1.00 0.00 N ATOM 164 CA PHE A 12 -5.999 2.185 0.126 1.00 0.00 C ATOM 165 C PHE A 12 -7.117 1.602 0.963 1.00 0.00 C ATOM 166 O PHE A 12 -7.031 0.430 1.350 1.00 0.00 O ATOM 167 CB PHE A 12 -6.055 1.599 -1.291 1.00 0.00 C ATOM 168 CG PHE A 12 -4.922 2.022 -2.200 1.00 0.00 C ATOM 169 CD1 PHE A 12 -5.032 3.148 -2.993 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.750 1.276 -2.269 1.00 0.00 C ATOM 171 CE1 PHE A 12 -4.006 3.522 -3.835 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.721 1.647 -3.108 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.850 2.772 -3.893 1.00 0.00 C ATOM 0 H PHE A 12 -4.547 0.882 0.815 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.109 3.267 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.057 0.511 -1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.999 1.890 -1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.933 3.743 -2.953 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.645 0.393 -1.656 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.108 4.404 -4.450 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.817 1.058 -3.150 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.047 3.066 -4.553 1.00 0.00 H new ATOM 183 N PRO A 13 -8.170 2.406 1.273 1.00 0.00 N ATOM 184 CA PRO A 13 -9.328 1.987 2.106 1.00 0.00 C ATOM 185 C PRO A 13 -10.003 0.677 1.649 1.00 0.00 C ATOM 186 O PRO A 13 -10.729 0.049 2.416 1.00 0.00 O ATOM 187 CB PRO A 13 -10.307 3.166 2.014 1.00 0.00 C ATOM 188 CG PRO A 13 -9.782 4.052 0.935 1.00 0.00 C ATOM 189 CD PRO A 13 -8.309 3.809 0.855 1.00 0.00 C ATOM 0 HA PRO A 13 -9.000 1.765 3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.314 2.820 1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.366 3.699 2.963 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.263 3.828 -0.017 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.990 5.098 1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.930 3.966 -0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.755 4.480 1.511 1.00 0.00 H new ATOM 197 N ASP A 14 -9.759 0.284 0.396 1.00 0.00 N ATOM 198 CA ASP A 14 -10.224 -1.007 -0.155 1.00 0.00 C ATOM 199 C ASP A 14 -9.635 -2.180 0.641 1.00 0.00 C ATOM 200 O ASP A 14 -10.233 -3.257 0.748 1.00 0.00 O ATOM 201 CB ASP A 14 -9.787 -1.130 -1.631 1.00 0.00 C ATOM 202 CG ASP A 14 -10.072 -2.497 -2.253 1.00 0.00 C ATOM 203 OD1 ASP A 14 -11.218 -2.750 -2.678 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.142 -3.324 -2.375 1.00 0.00 O ATOM 0 H ASP A 14 -9.233 0.848 -0.272 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.311 -1.039 -0.083 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.296 -0.363 -2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.718 -0.926 -1.701 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -1.116 0.319 4.051 1.00 0.00 N HETATM 211 C WMH A 101 -1.924 -0.784 3.799 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.423 1.579 3.833 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.348 2.332 4.174 1.00 0.00 C HETATM 214 N1 WMH A 101 0.606 1.516 4.603 1.00 0.00 N HETATM 215 N2 WMH A 101 0.189 0.298 4.550 1.00 0.00 N