USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 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 Set 1.1: A 4 THR OG1 : rot 120:sc= 1.5 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.477 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -162:sc= -1.98! (180deg=-3.27!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.282 -5.808 1.742 1.00 0.00 N ATOM 2 CA GLY A 1 6.364 -6.200 2.689 1.00 0.00 C ATOM 3 C GLY A 1 7.108 -5.003 3.253 1.00 0.00 C ATOM 4 O GLY A 1 6.492 -4.077 3.783 1.00 0.00 O ATOM 0 H1 GLY A 1 4.806 -6.661 1.386 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.591 -5.206 2.234 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.693 -5.283 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.933 -6.775 3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.070 -6.854 2.177 1.00 0.00 H new ATOM 10 N ARG A 2 8.438 -5.022 3.138 1.00 0.00 N ATOM 11 CA ARG A 2 9.268 -3.926 3.644 1.00 0.00 C ATOM 12 C ARG A 2 9.298 -2.761 2.658 1.00 0.00 C ATOM 13 O ARG A 2 9.521 -2.958 1.472 1.00 0.00 O ATOM 14 CB ARG A 2 10.697 -4.404 3.921 1.00 0.00 C ATOM 15 CG ARG A 2 11.445 -4.880 2.683 1.00 0.00 C ATOM 16 CD ARG A 2 12.901 -5.170 2.997 1.00 0.00 C ATOM 17 NE ARG A 2 13.615 -5.736 1.852 1.00 0.00 N ATOM 18 CZ ARG A 2 14.916 -6.037 1.855 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.656 -5.828 2.941 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.478 -6.550 0.766 1.00 0.00 N ATOM 0 H ARG A 2 8.961 -5.781 2.701 1.00 0.00 H new ATOM 0 HA ARG A 2 8.823 -3.584 4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.258 -3.590 4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.662 -5.217 4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.969 -5.779 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.383 -4.121 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.393 -4.249 3.310 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.958 -5.863 3.836 1.00 0.00 H new ATOM 0 HE ARG A 2 13.086 -5.912 0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.230 -5.435 3.780 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.649 -6.061 2.934 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.916 -6.713 -0.069 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.472 -6.781 0.765 1.00 0.00 H new ATOM 34 N CYS A 3 9.081 -1.549 3.159 1.00 0.00 N ATOM 35 CA CYS A 3 9.089 -0.355 2.310 1.00 0.00 C ATOM 36 C CYS A 3 10.206 0.601 2.728 1.00 0.00 C ATOM 37 O CYS A 3 10.451 0.796 3.920 1.00 0.00 O ATOM 38 CB CYS A 3 7.736 0.361 2.376 1.00 0.00 C ATOM 39 SG CYS A 3 6.307 -0.691 1.942 1.00 0.00 S ATOM 0 H CYS A 3 8.898 -1.364 4.145 1.00 0.00 H new ATOM 0 HA CYS A 3 9.270 -0.673 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.593 0.750 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.759 1.218 1.703 1.00 0.00 H new ATOM 44 N THR A 4 10.884 1.192 1.739 1.00 0.00 N ATOM 45 CA THR A 4 11.979 2.128 2.011 1.00 0.00 C ATOM 46 C THR A 4 11.468 3.413 2.669 1.00 0.00 C ATOM 47 O THR A 4 10.281 3.538 2.978 1.00 0.00 O ATOM 48 CB THR A 4 12.756 2.499 0.728 1.00 0.00 C ATOM 49 OG1 THR A 4 11.898 3.191 -0.186 1.00 0.00 O ATOM 50 CG2 THR A 4 13.326 1.261 0.052 1.00 0.00 C ATOM 0 H THR A 4 10.695 1.040 0.748 1.00 0.00 H new ATOM 0 HA THR A 4 12.654 1.613 2.695 1.00 0.00 H new ATOM 0 HB THR A 4 13.583 3.148 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.263 4.082 -0.366 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.867 1.554 -0.848 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.007 0.754 0.736 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.513 0.587 -0.217 1.00 0.00 H new ATOM 58 N LYS A 5 12.378 4.368 2.878 1.00 0.00 N ATOM 59 CA LYS A 5 12.032 5.644 3.497 1.00 0.00 C ATOM 60 C LYS A 5 11.944 6.747 2.445 1.00 0.00 C ATOM 61 O LYS A 5 12.431 7.862 2.648 1.00 0.00 O ATOM 62 CB LYS A 5 13.057 6.015 4.579 1.00 0.00 C ATOM 63 CG LYS A 5 13.077 5.063 5.771 1.00 0.00 C ATOM 64 CD LYS A 5 13.579 3.669 5.402 1.00 0.00 C ATOM 65 CE LYS A 5 15.102 3.594 5.342 1.00 0.00 C ATOM 66 NZ LYS A 5 15.688 4.490 4.305 1.00 0.00 N ATOM 0 H LYS A 5 13.362 4.278 2.626 1.00 0.00 H new ATOM 0 HA LYS A 5 11.055 5.540 3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.050 6.039 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.844 7.023 4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.713 5.479 6.553 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.072 4.985 6.186 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.211 2.949 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 5 13.166 3.382 4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.512 3.858 6.317 1.00 0.00 H new ATOM 0 HE3 LYS A 5 15.402 2.566 5.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 16.661 4.188 4.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.115 4.440 3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 15.698 5.469 4.657 1.00 0.00 H new ATOM 80 N SER A 6 11.315 6.420 1.320 1.00 0.00 N ATOM 81 CA SER A 6 11.150 7.369 0.221 1.00 0.00 C ATOM 82 C SER A 6 9.698 7.415 -0.249 1.00 0.00 C ATOM 83 O SER A 6 8.838 6.716 0.289 1.00 0.00 O ATOM 84 CB SER A 6 12.064 6.993 -0.949 1.00 0.00 C ATOM 85 OG SER A 6 11.763 5.698 -1.443 1.00 0.00 O ATOM 0 H SER A 6 10.909 5.501 1.144 1.00 0.00 H new ATOM 0 HA SER A 6 11.426 8.358 0.587 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.953 7.725 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.105 7.029 -0.626 1.00 0.00 H new ATOM 0 HG SER A 6 12.361 5.486 -2.190 1.00 0.00 H new ATOM 91 N ILE A 7 9.434 8.244 -1.260 1.00 0.00 N ATOM 92 CA ILE A 7 8.089 8.382 -1.810 1.00 0.00 C ATOM 93 C ILE A 7 8.141 8.515 -3.333 1.00 0.00 C ATOM 94 O ILE A 7 8.687 9.487 -3.860 1.00 0.00 O ATOM 95 CB ILE A 7 7.344 9.610 -1.227 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.228 9.519 0.301 1.00 0.00 C ATOM 97 CG2 ILE A 7 5.960 9.738 -1.851 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.515 9.830 1.037 1.00 0.00 C ATOM 0 H ILE A 7 10.136 8.829 -1.713 1.00 0.00 H new ATOM 0 HA ILE A 7 7.543 7.481 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 7 7.927 10.499 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.453 10.208 0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.901 8.515 0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.450 10.605 -1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.057 9.862 -2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.381 8.839 -1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.350 9.744 2.111 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.288 9.125 0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.834 10.845 0.799 1.00 0.00 H new ATOM 110 N PRO A 8 7.563 7.540 -4.064 1.00 0.00 N ATOM 111 CA PRO A 8 6.903 6.367 -3.473 1.00 0.00 C ATOM 112 C PRO A 8 7.904 5.402 -2.830 1.00 0.00 C ATOM 113 O PRO A 8 8.959 5.121 -3.403 1.00 0.00 O ATOM 114 CB PRO A 8 6.205 5.693 -4.666 1.00 0.00 C ATOM 115 CG PRO A 8 6.290 6.671 -5.791 1.00 0.00 C ATOM 116 CD PRO A 8 7.513 7.499 -5.530 1.00 0.00 C ATOM 0 HA PRO A 8 6.219 6.652 -2.674 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.694 4.754 -4.926 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.167 5.457 -4.430 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.364 6.157 -6.749 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.398 7.296 -5.833 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.409 7.045 -5.954 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.427 8.496 -5.961 1.00 0.00 H new ATOM 124 N PRO A 9 7.582 4.877 -1.629 1.00 0.00 N ATOM 125 CA PRO A 9 8.455 3.935 -0.912 1.00 0.00 C ATOM 126 C PRO A 9 8.653 2.633 -1.681 1.00 0.00 C ATOM 127 O PRO A 9 7.693 2.064 -2.206 1.00 0.00 O ATOM 128 CB PRO A 9 7.702 3.656 0.394 1.00 0.00 C ATOM 129 CG PRO A 9 6.287 4.026 0.110 1.00 0.00 C ATOM 130 CD PRO A 9 6.344 5.154 -0.879 1.00 0.00 C ATOM 0 HA PRO A 9 9.453 4.348 -0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.786 2.608 0.682 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.107 4.246 1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.736 3.178 -0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.773 4.332 1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.471 5.163 -1.531 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.381 6.124 -0.383 1.00 0.00 H new ATOM 138 N ILE A 10 9.894 2.153 -1.731 1.00 0.00 N ATOM 139 CA ILE A 10 10.196 0.905 -2.421 1.00 0.00 C ATOM 140 C ILE A 10 9.793 -0.271 -1.540 1.00 0.00 C ATOM 141 O ILE A 10 10.538 -0.668 -0.640 1.00 0.00 O ATOM 142 CB ILE A 10 11.696 0.784 -2.780 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.193 2.055 -3.476 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.936 -0.436 -3.660 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.425 2.403 -4.732 1.00 0.00 C ATOM 0 H ILE A 10 10.701 2.608 -1.304 1.00 0.00 H new ATOM 0 HA ILE A 10 9.630 0.898 -3.353 1.00 0.00 H new ATOM 0 HB ILE A 10 12.260 0.660 -1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.127 2.890 -2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.246 1.932 -3.728 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.996 -0.506 -3.903 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.625 -1.335 -3.128 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.358 -0.341 -4.579 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.834 3.314 -5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.511 1.587 -5.449 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.375 2.559 -4.485 1.00 0.00 H new ATOM 157 N CYS A 11 8.599 -0.806 -1.783 1.00 0.00 N ATOM 158 CA CYS A 11 8.089 -1.917 -0.991 1.00 0.00 C ATOM 159 C CYS A 11 8.501 -3.269 -1.573 1.00 0.00 C ATOM 160 O CYS A 11 8.106 -3.631 -2.683 1.00 0.00 O ATOM 161 CB CYS A 11 6.567 -1.828 -0.870 1.00 0.00 C ATOM 162 SG CYS A 11 5.980 -0.318 -0.029 1.00 0.00 S ATOM 0 H CYS A 11 7.970 -0.488 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 11 8.530 -1.842 0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.130 -1.870 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.204 -2.700 -0.326 1.00 0.00 H new ATOM 167 N PHE A 12 9.288 -4.012 -0.795 1.00 0.00 N ATOM 168 CA PHE A 12 9.759 -5.335 -1.186 1.00 0.00 C ATOM 169 C PHE A 12 8.799 -6.406 -0.671 1.00 0.00 C ATOM 170 O PHE A 12 8.264 -6.285 0.435 1.00 0.00 O ATOM 171 CB PHE A 12 11.166 -5.602 -0.638 1.00 0.00 C ATOM 172 CG PHE A 12 12.199 -4.588 -1.052 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.149 -3.286 -0.576 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.229 -4.942 -1.907 1.00 0.00 C ATOM 175 CE1 PHE A 12 13.101 -2.358 -0.949 1.00 0.00 C ATOM 176 CE2 PHE A 12 14.186 -4.018 -2.284 1.00 0.00 C ATOM 177 CZ PHE A 12 14.121 -2.724 -1.805 1.00 0.00 C ATOM 0 H PHE A 12 9.615 -3.711 0.123 1.00 0.00 H new ATOM 0 HA PHE A 12 9.797 -5.372 -2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.119 -5.631 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.490 -6.589 -0.969 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.355 -2.994 0.095 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.286 -5.952 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.048 -1.347 -0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.983 -4.308 -2.952 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.866 -2.000 -2.099 1.00 0.00 H new ATOM 187 N PRO A 13 8.576 -7.472 -1.466 1.00 0.00 N ATOM 188 CA PRO A 13 7.678 -8.579 -1.102 1.00 0.00 C ATOM 189 C PRO A 13 7.962 -9.148 0.289 1.00 0.00 C ATOM 190 O PRO A 13 7.036 -9.499 1.021 1.00 0.00 O ATOM 191 CB PRO A 13 7.945 -9.644 -2.179 1.00 0.00 C ATOM 192 CG PRO A 13 9.160 -9.183 -2.914 1.00 0.00 C ATOM 193 CD PRO A 13 9.186 -7.689 -2.782 1.00 0.00 C ATOM 0 HA PRO A 13 6.641 -8.245 -1.061 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.108 -10.623 -1.729 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.094 -9.741 -2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.062 -9.627 -2.493 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.118 -9.481 -3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.202 -7.296 -2.828 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.620 -7.202 -3.576 1.00 0.00 H new ATOM 201 N ASP A 14 9.244 -9.239 0.646 1.00 0.00 N ATOM 202 CA ASP A 14 9.641 -9.770 1.947 1.00 0.00 C ATOM 203 C ASP A 14 9.427 -8.732 3.048 1.00 0.00 C ATOM 204 O ASP A 14 8.522 -8.938 3.884 1.00 0.00 O ATOM 205 CB ASP A 14 11.111 -10.213 1.918 1.00 0.00 C ATOM 206 CG ASP A 14 11.379 -11.363 0.954 1.00 0.00 C ATOM 207 OD1 ASP A 14 10.422 -11.859 0.319 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.554 -11.771 0.839 1.00 0.00 O ATOM 209 OXT ASP A 14 10.159 -7.721 3.064 1.00 0.00 O ATOM 0 H ASP A 14 10.022 -8.952 0.052 1.00 0.00 H new ATOM 0 HA ASP A 14 9.015 -10.636 2.164 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.733 -9.363 1.639 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.412 -10.513 2.922 1.00 0.00 H new TER 214 ASP A 14