USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 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+ 168:sc= -0.045 (180deg=-0.179) USER MOD Single : A 4 THR OG1 : rot 132:sc= 1.37 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -0.0145 (180deg=-0.254) USER MOD Single : A 6 SER OG : rot 180:sc= -0.552 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.189 0.227 2.939 1.00 0.00 N ATOM 2 CA GLY A 1 -8.614 -0.346 4.130 1.00 0.00 C ATOM 3 C GLY A 1 -7.520 -1.335 3.837 1.00 0.00 C ATOM 4 O GLY A 1 -7.561 -2.485 4.305 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.061 0.738 3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.216 0.453 4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.398 -0.839 4.704 1.00 0.00 H new ATOM 8 N ARG A 2 -6.558 -0.911 3.056 1.00 0.00 N ATOM 9 CA ARG A 2 -5.410 -1.722 2.728 1.00 0.00 C ATOM 10 C ARG A 2 -4.222 -0.829 2.394 1.00 0.00 C ATOM 11 O ARG A 2 -4.392 0.275 1.849 1.00 0.00 O ATOM 12 CB ARG A 2 -5.726 -2.700 1.589 1.00 0.00 C ATOM 13 CG ARG A 2 -6.259 -2.032 0.352 1.00 0.00 C ATOM 14 CD ARG A 2 -6.674 -3.027 -0.701 1.00 0.00 C ATOM 15 NE ARG A 2 -5.559 -3.797 -1.232 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.593 -4.462 -2.381 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.683 -4.411 -3.158 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.539 -5.173 -2.757 1.00 0.00 N ATOM 0 H ARG A 2 -6.549 0.014 2.626 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.148 -2.326 3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.821 -3.251 1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.455 -3.430 1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.113 -1.409 0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.497 -1.369 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.410 -3.710 -0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.164 -2.498 -1.518 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.697 -3.828 -0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.491 -3.860 -2.868 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.705 -4.923 -4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.709 -5.207 -2.165 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.558 -5.686 -3.638 1.00 0.00 H new ATOM 32 N ALA A 3 -3.055 -1.277 2.764 1.00 0.00 N ATOM 33 CA ALA A 3 -1.812 -0.553 2.578 1.00 0.00 C ATOM 34 C ALA A 3 -0.706 -1.507 2.232 1.00 0.00 C ATOM 35 O ALA A 3 -0.576 -2.560 2.859 1.00 0.00 O ATOM 36 CB ALA A 3 -1.460 0.198 3.872 1.00 0.00 C ATOM 0 H ALA A 3 -2.930 -2.182 3.218 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.932 0.160 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.526 0.743 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.258 0.901 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.346 -0.516 4.688 1.00 0.00 H new ATOM 41 N THR A 4 0.075 -1.175 1.252 1.00 0.00 N ATOM 42 CA THR A 4 1.182 -1.999 0.912 1.00 0.00 C ATOM 43 C THR A 4 2.363 -1.639 1.797 1.00 0.00 C ATOM 44 O THR A 4 2.726 -0.465 1.927 1.00 0.00 O ATOM 45 CB THR A 4 1.571 -1.881 -0.590 1.00 0.00 C ATOM 46 OG1 THR A 4 1.847 -0.519 -0.930 1.00 0.00 O ATOM 47 CG2 THR A 4 0.458 -2.405 -1.487 1.00 0.00 C ATOM 0 H THR A 4 -0.037 -0.340 0.677 1.00 0.00 H new ATOM 0 HA THR A 4 0.893 -3.037 1.079 1.00 0.00 H new ATOM 0 HB THR A 4 2.465 -2.484 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.692 -0.470 -1.424 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.757 -2.310 -2.531 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.269 -3.454 -1.257 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.450 -1.827 -1.316 1.00 0.00 H new ATOM 55 N LYS A 5 2.907 -2.622 2.468 1.00 0.00 N ATOM 56 CA LYS A 5 4.097 -2.405 3.260 1.00 0.00 C ATOM 57 C LYS A 5 5.298 -2.525 2.351 1.00 0.00 C ATOM 58 O LYS A 5 6.401 -2.065 2.670 1.00 0.00 O ATOM 59 CB LYS A 5 4.180 -3.396 4.424 1.00 0.00 C ATOM 60 CG LYS A 5 3.054 -3.264 5.449 1.00 0.00 C ATOM 61 CD LYS A 5 3.058 -1.893 6.118 1.00 0.00 C ATOM 62 CE LYS A 5 2.030 -1.805 7.245 1.00 0.00 C ATOM 63 NZ LYS A 5 2.322 -2.753 8.351 1.00 0.00 N ATOM 0 H LYS A 5 2.549 -3.577 2.484 1.00 0.00 H new ATOM 0 HA LYS A 5 4.067 -1.409 3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.173 -4.410 4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.135 -3.261 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.094 -3.427 4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.160 -4.039 6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.051 -1.686 6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.847 -1.125 5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.010 -0.788 7.637 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.037 -2.012 6.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.766 -2.490 9.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.070 -3.718 8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.335 -2.715 8.582 1.00 0.00 H new ATOM 77 N SER A 6 5.052 -3.139 1.212 1.00 0.00 N ATOM 78 CA SER A 6 6.005 -3.273 0.168 1.00 0.00 C ATOM 79 C SER A 6 6.125 -1.936 -0.522 1.00 0.00 C ATOM 80 O SER A 6 5.115 -1.234 -0.675 1.00 0.00 O ATOM 81 CB SER A 6 5.488 -4.316 -0.817 1.00 0.00 C ATOM 82 OG SER A 6 4.165 -3.983 -1.247 1.00 0.00 O ATOM 0 H SER A 6 4.151 -3.566 0.996 1.00 0.00 H new ATOM 0 HA SER A 6 6.977 -3.582 0.552 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.154 -4.373 -1.678 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.488 -5.300 -0.348 1.00 0.00 H new ATOM 0 HG SER A 6 3.847 -4.660 -1.880 1.00 0.00 H new ATOM 88 N ILE A 7 7.305 -1.586 -0.936 1.00 0.00 N ATOM 89 CA ILE A 7 7.513 -0.326 -1.595 1.00 0.00 C ATOM 90 C ILE A 7 7.005 -0.395 -3.040 1.00 0.00 C ATOM 91 O ILE A 7 7.161 -1.424 -3.703 1.00 0.00 O ATOM 92 CB ILE A 7 8.997 0.127 -1.549 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.924 -0.938 -2.163 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.400 0.433 -0.108 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.368 -0.508 -2.288 1.00 0.00 C ATOM 0 H ILE A 7 8.144 -2.156 -0.830 1.00 0.00 H new ATOM 0 HA ILE A 7 6.940 0.426 -1.053 1.00 0.00 H new ATOM 0 HB ILE A 7 9.101 1.034 -2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.877 -1.840 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.549 -1.203 -3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.442 0.750 -0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.768 1.229 0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.278 -0.462 0.502 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.951 -1.316 -2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.431 0.375 -2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.764 -0.272 -1.300 1.00 0.00 H new ATOM 107 N PRO A 8 6.341 0.658 -3.533 1.00 0.00 N ATOM 108 CA PRO A 8 6.060 1.869 -2.770 1.00 0.00 C ATOM 109 C PRO A 8 4.817 1.684 -1.889 1.00 0.00 C ATOM 110 O PRO A 8 3.863 0.996 -2.297 1.00 0.00 O ATOM 111 CB PRO A 8 5.775 2.926 -3.860 1.00 0.00 C ATOM 112 CG PRO A 8 5.898 2.209 -5.174 1.00 0.00 C ATOM 113 CD PRO A 8 5.779 0.746 -4.871 1.00 0.00 C ATOM 0 HA PRO A 8 6.878 2.141 -2.102 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.779 3.352 -3.740 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.484 3.751 -3.798 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.117 2.527 -5.865 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.854 2.431 -5.649 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.743 0.408 -4.900 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.333 0.137 -5.585 1.00 0.00 H new ATOM 121 N PRO A 9 4.816 2.245 -0.665 1.00 0.00 N ATOM 122 CA PRO A 9 3.665 2.163 0.227 1.00 0.00 C ATOM 123 C PRO A 9 2.471 2.911 -0.355 1.00 0.00 C ATOM 124 O PRO A 9 2.439 4.148 -0.383 1.00 0.00 O ATOM 125 CB PRO A 9 4.145 2.833 1.527 1.00 0.00 C ATOM 126 CG PRO A 9 5.629 2.855 1.420 1.00 0.00 C ATOM 127 CD PRO A 9 5.927 2.984 -0.043 1.00 0.00 C ATOM 0 HA PRO A 9 3.333 1.137 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.741 3.841 1.625 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.820 2.273 2.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.050 3.690 1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.065 1.944 1.830 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.949 4.026 -0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.894 2.552 -0.299 1.00 0.00 H new ATOM 135 N ARG A 10 1.547 2.167 -0.881 1.00 0.00 N ATOM 136 CA ARG A 10 0.359 2.693 -1.466 1.00 0.00 C ATOM 137 C ARG A 10 -0.788 2.315 -0.600 1.00 0.00 C ATOM 138 O ARG A 10 -0.907 1.149 -0.186 1.00 0.00 O ATOM 139 CB ARG A 10 0.141 2.135 -2.867 1.00 0.00 C ATOM 140 CG ARG A 10 1.216 2.509 -3.866 1.00 0.00 C ATOM 141 CD ARG A 10 0.924 1.900 -5.221 1.00 0.00 C ATOM 142 NE ARG A 10 -0.379 2.329 -5.758 1.00 0.00 N ATOM 143 CZ ARG A 10 -1.042 1.720 -6.748 1.00 0.00 C ATOM 144 NH1 ARG A 10 -0.524 0.650 -7.330 1.00 0.00 N ATOM 145 NH2 ARG A 10 -2.228 2.188 -7.149 1.00 0.00 N ATOM 0 H ARG A 10 1.603 1.149 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 10 0.448 3.776 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.081 1.048 -2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.821 2.487 -3.239 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.275 3.594 -3.955 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.187 2.165 -3.509 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.712 2.180 -5.920 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.941 0.813 -5.140 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.810 3.155 -5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.380 0.290 -7.024 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.029 0.185 -8.085 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.630 3.011 -6.700 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.731 1.722 -7.904 1.00 0.00 H new ATOM 159 N ALA A 11 -1.609 3.261 -0.282 1.00 0.00 N ATOM 160 CA ALA A 11 -2.710 2.979 0.560 1.00 0.00 C ATOM 161 C ALA A 11 -3.987 3.217 -0.148 1.00 0.00 C ATOM 162 O ALA A 11 -4.154 4.209 -0.866 1.00 0.00 O ATOM 163 CB ALA A 11 -2.644 3.724 1.896 1.00 0.00 C ATOM 0 H ALA A 11 -1.534 4.229 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.658 1.920 0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.515 3.468 2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.737 3.437 2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.633 4.799 1.713 1.00 0.00 H new ATOM 168 N PHE A 12 -4.860 2.298 0.009 1.00 0.00 N ATOM 169 CA PHE A 12 -6.121 2.341 -0.627 1.00 0.00 C ATOM 170 C PHE A 12 -7.171 2.561 0.440 1.00 0.00 C ATOM 171 O PHE A 12 -7.172 1.856 1.468 1.00 0.00 O ATOM 172 CB PHE A 12 -6.370 1.037 -1.380 1.00 0.00 C ATOM 173 CG PHE A 12 -5.328 0.701 -2.421 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.207 -0.058 -2.094 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.471 1.137 -3.725 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.259 -0.368 -3.046 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.523 0.830 -4.680 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.419 0.079 -4.340 1.00 0.00 C ATOM 0 H PHE A 12 -4.716 1.476 0.596 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.160 3.153 -1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.420 0.221 -0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.344 1.094 -1.866 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.078 -0.409 -1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.334 1.725 -4.000 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.395 -0.958 -2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.647 1.179 -5.695 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.678 -0.160 -5.088 1.00 0.00 H new ATOM 188 N PRO A 13 -8.078 3.529 0.226 1.00 0.00 N ATOM 189 CA PRO A 13 -9.107 3.927 1.212 1.00 0.00 C ATOM 190 C PRO A 13 -10.129 2.831 1.552 1.00 0.00 C ATOM 191 O PRO A 13 -11.023 3.035 2.374 1.00 0.00 O ATOM 192 CB PRO A 13 -9.801 5.116 0.542 1.00 0.00 C ATOM 193 CG PRO A 13 -9.536 4.938 -0.907 1.00 0.00 C ATOM 194 CD PRO A 13 -8.167 4.349 -0.999 1.00 0.00 C ATOM 0 HA PRO A 13 -8.646 4.151 2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.871 5.120 0.752 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.402 6.063 0.904 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.276 4.280 -1.362 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.589 5.890 -1.434 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.046 3.746 -1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.397 5.120 -1.026 1.00 0.00 H new ATOM 202 N ASP A 14 -10.007 1.676 0.935 1.00 0.00 N ATOM 203 CA ASP A 14 -10.885 0.558 1.247 1.00 0.00 C ATOM 204 C ASP A 14 -10.333 -0.220 2.445 1.00 0.00 C ATOM 205 O ASP A 14 -10.934 -1.191 2.913 1.00 0.00 O ATOM 206 CB ASP A 14 -11.098 -0.364 0.039 1.00 0.00 C ATOM 207 CG ASP A 14 -9.875 -1.144 -0.378 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.033 -0.596 -1.129 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.756 -2.338 0.003 1.00 0.00 O ATOM 0 H ASP A 14 -9.311 1.482 0.215 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.863 0.962 1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.899 -1.066 0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.435 0.237 -0.806 1.00 0.00 H new