USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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 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+ 156:sc= -0.525 (180deg=-0.742) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.365 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 41:sc= 0.867 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.362 14.795 3.863 1.00 0.00 N ATOM 2 CA GLY A 1 5.801 13.404 3.563 1.00 0.00 C ATOM 3 C GLY A 1 4.662 12.430 3.877 1.00 0.00 C ATOM 4 O GLY A 1 4.886 11.277 4.185 1.00 0.00 O ATOM 0 H2 GLY A 1 6.195 15.390 4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.087 13.320 2.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.681 13.154 4.155 1.00 0.00 H new ATOM 8 N ARG A 2 3.442 12.886 3.799 1.00 0.00 N ATOM 9 CA ARG A 2 2.290 11.986 4.094 1.00 0.00 C ATOM 10 C ARG A 2 1.377 11.878 2.869 1.00 0.00 C ATOM 11 O ARG A 2 1.087 12.857 2.210 1.00 0.00 O ATOM 12 CB ARG A 2 1.552 12.653 5.255 1.00 0.00 C ATOM 13 CG ARG A 2 2.418 12.585 6.515 1.00 0.00 C ATOM 14 CD ARG A 2 1.612 13.086 7.715 1.00 0.00 C ATOM 15 NE ARG A 2 2.581 13.099 8.847 1.00 0.00 N ATOM 16 CZ ARG A 2 2.298 12.475 9.956 1.00 0.00 C ATOM 17 NH1 ARG A 2 2.845 11.318 10.211 1.00 0.00 N ATOM 18 NH2 ARG A 2 1.467 13.006 10.811 1.00 0.00 N ATOM 0 H ARG A 2 3.193 13.842 3.544 1.00 0.00 H new ATOM 0 HA ARG A 2 2.610 10.974 4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.329 13.691 5.010 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.598 12.154 5.429 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.748 11.561 6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.314 13.192 6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.206 14.081 7.531 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.767 12.430 7.925 1.00 0.00 H new ATOM 0 HE ARG A 2 3.467 13.597 8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.494 10.902 9.543 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.624 10.829 11.079 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.038 13.910 10.612 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.246 12.517 11.678 1.00 0.00 H new ATOM 32 N CYS A 3 0.922 10.695 2.558 1.00 0.00 N ATOM 33 CA CYS A 3 0.029 10.525 1.377 1.00 0.00 C ATOM 34 C CYS A 3 -1.264 9.817 1.789 1.00 0.00 C ATOM 35 O CYS A 3 -1.345 9.215 2.840 1.00 0.00 O ATOM 36 CB CYS A 3 0.826 9.663 0.398 1.00 0.00 C ATOM 37 SG CYS A 3 2.381 10.494 -0.010 1.00 0.00 S ATOM 0 H CYS A 3 1.130 9.838 3.071 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.260 11.479 0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.028 8.686 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.245 9.491 -0.508 1.00 0.00 H new ATOM 42 N THR A 4 -2.275 9.883 0.967 1.00 0.00 N ATOM 43 CA THR A 4 -3.562 9.213 1.312 1.00 0.00 C ATOM 44 C THR A 4 -3.474 7.714 1.011 1.00 0.00 C ATOM 45 O THR A 4 -2.658 7.275 0.225 1.00 0.00 O ATOM 46 CB THR A 4 -4.609 9.879 0.418 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.257 9.683 -0.945 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.666 11.376 0.724 1.00 0.00 C ATOM 0 H THR A 4 -2.266 10.372 0.072 1.00 0.00 H new ATOM 0 HA THR A 4 -3.808 9.311 2.369 1.00 0.00 H new ATOM 0 HB THR A 4 -5.587 9.436 0.608 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.000 9.964 -1.518 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.412 11.850 0.086 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.936 11.524 1.770 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.690 11.824 0.534 1.00 0.00 H new ATOM 56 N LYS A 5 -4.309 6.925 1.632 1.00 0.00 N ATOM 57 CA LYS A 5 -4.272 5.455 1.381 1.00 0.00 C ATOM 58 C LYS A 5 -5.228 5.089 0.242 1.00 0.00 C ATOM 59 O LYS A 5 -6.345 5.579 0.251 1.00 0.00 O ATOM 60 CB LYS A 5 -4.733 4.818 2.692 1.00 0.00 C ATOM 61 CG LYS A 5 -4.560 3.300 2.611 1.00 0.00 C ATOM 62 CD LYS A 5 -5.064 2.659 3.905 1.00 0.00 C ATOM 63 CE LYS A 5 -4.771 1.158 3.877 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.704 0.756 5.311 1.00 0.00 N ATOM 65 OXT LYS A 5 -4.825 4.326 -0.621 1.00 0.00 O ATOM 0 H LYS A 5 -5.014 7.234 2.301 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.280 5.111 1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.154 5.217 3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.777 5.066 2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.112 2.905 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.511 3.051 2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.578 3.119 4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.135 2.830 4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.553 0.612 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.833 0.948 3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.506 -0.263 5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.946 1.288 5.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.613 0.962 5.772 1.00 0.00 H new ATOM 79 N SER A 6 -11.167 7.892 -11.478 1.00 0.00 N ATOM 80 CA SER A 6 -10.304 7.721 -10.273 1.00 0.00 C ATOM 81 C SER A 6 -9.081 8.638 -10.364 1.00 0.00 C ATOM 82 O SER A 6 -8.673 9.040 -11.435 1.00 0.00 O ATOM 83 CB SER A 6 -9.876 6.253 -10.297 1.00 0.00 C ATOM 84 OG SER A 6 -10.829 5.495 -11.029 1.00 0.00 O ATOM 0 HA SER A 6 -10.826 7.978 -9.351 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.891 6.157 -10.754 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.794 5.870 -9.280 1.00 0.00 H new ATOM 0 HG SER A 6 -11.110 6.000 -11.821 1.00 0.00 H new ATOM 92 N ILE A 7 -8.493 8.970 -9.247 1.00 0.00 N ATOM 93 CA ILE A 7 -7.297 9.862 -9.271 1.00 0.00 C ATOM 94 C ILE A 7 -6.153 9.234 -8.466 1.00 0.00 C ATOM 95 O ILE A 7 -6.390 8.480 -7.544 1.00 0.00 O ATOM 96 CB ILE A 7 -7.761 11.164 -8.619 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.516 10.847 -7.326 1.00 0.00 C ATOM 98 CG2 ILE A 7 -8.687 11.914 -9.579 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.046 11.788 -6.216 1.00 0.00 C ATOM 0 H ILE A 7 -8.788 8.663 -8.320 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.922 10.024 -10.282 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.894 11.784 -8.391 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.589 10.959 -7.482 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.343 9.811 -7.036 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.018 12.843 -9.114 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.150 12.141 -10.500 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.554 11.294 -9.808 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.584 11.562 -5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.977 11.654 -6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.242 12.820 -6.507 1.00 0.00 H new ATOM 111 N PRO A 8 -4.942 9.567 -8.841 1.00 0.00 N ATOM 112 CA PRO A 8 -3.751 9.026 -8.143 1.00 0.00 C ATOM 113 C PRO A 8 -3.750 9.457 -6.670 1.00 0.00 C ATOM 114 O PRO A 8 -4.476 10.354 -6.290 1.00 0.00 O ATOM 115 CB PRO A 8 -2.591 9.672 -8.906 1.00 0.00 C ATOM 116 CG PRO A 8 -3.167 10.565 -10.023 1.00 0.00 C ATOM 117 CD PRO A 8 -4.700 10.492 -9.975 1.00 0.00 C ATOM 0 HA PRO A 8 -3.705 7.937 -8.134 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.977 10.265 -8.228 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.945 8.904 -9.332 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.834 11.595 -9.892 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.804 10.234 -10.996 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.148 11.471 -9.803 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.117 10.110 -10.907 1.00 0.00 H new ATOM 125 N PRO A 9 -2.931 8.801 -5.884 1.00 0.00 N ATOM 126 CA PRO A 9 -2.837 9.122 -4.440 1.00 0.00 C ATOM 127 C PRO A 9 -2.369 10.566 -4.240 1.00 0.00 C ATOM 128 O PRO A 9 -1.655 11.115 -5.054 1.00 0.00 O ATOM 129 CB PRO A 9 -1.784 8.127 -3.942 1.00 0.00 C ATOM 130 CG PRO A 9 -1.312 7.267 -5.130 1.00 0.00 C ATOM 131 CD PRO A 9 -2.063 7.711 -6.392 1.00 0.00 C ATOM 0 HA PRO A 9 -3.786 9.043 -3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.940 8.659 -3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.203 7.493 -3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.237 7.378 -5.272 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.500 6.212 -4.930 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.382 8.063 -7.167 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.645 6.897 -6.825 1.00 0.00 H new ATOM 139 N ILE A 10 -2.767 11.185 -3.163 1.00 0.00 N ATOM 140 CA ILE A 10 -2.345 12.593 -2.912 1.00 0.00 C ATOM 141 C ILE A 10 -1.289 12.638 -1.804 1.00 0.00 C ATOM 142 O ILE A 10 -1.429 12.012 -0.772 1.00 0.00 O ATOM 143 CB ILE A 10 -3.617 13.315 -2.470 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.686 13.175 -3.555 1.00 0.00 C ATOM 145 CG2 ILE A 10 -3.310 14.798 -2.245 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.987 13.827 -3.078 1.00 0.00 C ATOM 0 H ILE A 10 -3.366 10.777 -2.445 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.900 13.055 -3.794 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.981 12.874 -1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.347 13.647 -4.477 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.856 12.122 -3.780 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.217 15.314 -1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.548 14.899 -1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.946 15.239 -3.173 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.749 13.727 -3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.328 13.335 -2.167 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.812 14.884 -2.876 1.00 0.00 H new ATOM 158 N CYS A 11 -0.232 13.375 -2.010 1.00 0.00 N ATOM 159 CA CYS A 11 0.832 13.461 -0.968 1.00 0.00 C ATOM 160 C CYS A 11 0.973 14.902 -0.471 1.00 0.00 C ATOM 161 O CYS A 11 0.624 15.842 -1.158 1.00 0.00 O ATOM 162 CB CYS A 11 2.112 13.009 -1.671 1.00 0.00 C ATOM 163 SG CYS A 11 2.085 11.211 -1.876 1.00 0.00 S ATOM 0 H CYS A 11 -0.059 13.921 -2.854 1.00 0.00 H new ATOM 0 HA CYS A 11 0.606 12.846 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.197 13.495 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.984 13.306 -1.088 1.00 0.00 H new ATOM 168 N PHE A 12 1.480 15.084 0.717 1.00 0.00 N ATOM 169 CA PHE A 12 1.642 16.465 1.255 1.00 0.00 C ATOM 170 C PHE A 12 3.124 16.761 1.516 1.00 0.00 C ATOM 171 O PHE A 12 3.935 15.857 1.557 1.00 0.00 O ATOM 172 CB PHE A 12 0.854 16.474 2.566 1.00 0.00 C ATOM 173 CG PHE A 12 -0.585 16.834 2.286 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.509 15.829 1.972 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.996 18.170 2.339 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.844 16.162 1.712 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.331 18.503 2.078 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.254 17.499 1.765 1.00 0.00 C ATOM 0 H PHE A 12 1.789 14.337 1.339 1.00 0.00 H new ATOM 0 HA PHE A 12 1.284 17.224 0.559 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.909 15.495 3.042 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.291 17.192 3.260 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.192 14.797 1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.284 18.945 2.581 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.557 15.387 1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.648 19.535 2.118 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.284 17.756 1.564 1.00 0.00 H new ATOM 188 N PRO A 13 3.432 18.024 1.687 1.00 0.00 N ATOM 189 CA PRO A 13 4.831 18.439 1.947 1.00 0.00 C ATOM 190 C PRO A 13 5.345 17.814 3.248 1.00 0.00 C ATOM 191 O PRO A 13 6.529 17.807 3.518 1.00 0.00 O ATOM 192 CB PRO A 13 4.712 19.961 2.076 1.00 0.00 C ATOM 193 CG PRO A 13 3.236 20.362 1.883 1.00 0.00 C ATOM 194 CD PRO A 13 2.408 19.095 1.631 1.00 0.00 C ATOM 0 HA PRO A 13 5.532 18.127 1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.066 20.286 3.054 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.337 20.453 1.331 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.868 20.884 2.766 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.139 21.050 1.043 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.636 18.958 2.388 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.905 19.125 0.665 1.00 0.00 H new ATOM 202 N ASP A 14 4.462 17.292 4.055 1.00 0.00 N ATOM 203 CA ASP A 14 4.901 16.669 5.337 1.00 0.00 C ATOM 204 C ASP A 14 5.363 15.230 5.094 1.00 0.00 C ATOM 205 O ASP A 14 5.719 14.518 6.012 1.00 0.00 O ATOM 206 CB ASP A 14 3.662 16.689 6.232 1.00 0.00 C ATOM 207 CG ASP A 14 2.530 15.915 5.553 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.800 15.255 4.564 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.411 15.997 6.035 1.00 0.00 O ATOM 0 H ASP A 14 3.457 17.270 3.883 1.00 0.00 H new ATOM 0 HA ASP A 14 5.739 17.200 5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.892 16.244 7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.352 17.717 6.420 1.00 0.00 H new TER 214 ASP A 14