USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 4 THR OG1 : rot 170:sc= 0.0945 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= -0.432 USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.263 (180deg=-0.393) USER MOD Single : A 5 LYS NZ :NH3+ 137:sc= -0.589 (180deg=-2.62!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.514 -1.924 1.568 1.00 0.00 N ATOM 2 CA GLY A 1 -7.804 -3.027 2.176 1.00 0.00 C ATOM 3 C GLY A 1 -6.523 -3.322 1.430 1.00 0.00 C ATOM 4 O GLY A 1 -5.979 -4.431 1.494 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.475 -1.870 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.578 -2.790 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.438 -3.914 2.182 1.00 0.00 H new ATOM 8 N ARG A 2 -6.031 -2.331 0.727 1.00 0.00 N ATOM 9 CA ARG A 2 -4.839 -2.491 -0.073 1.00 0.00 C ATOM 10 C ARG A 2 -3.710 -1.766 0.589 1.00 0.00 C ATOM 11 O ARG A 2 -3.854 -0.603 0.935 1.00 0.00 O ATOM 12 CB ARG A 2 -5.016 -1.878 -1.450 1.00 0.00 C ATOM 13 CG ARG A 2 -6.214 -2.339 -2.229 1.00 0.00 C ATOM 14 CD ARG A 2 -6.297 -1.581 -3.531 1.00 0.00 C ATOM 15 NE ARG A 2 -7.548 -1.822 -4.225 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.179 -0.930 -4.990 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.643 0.277 -5.204 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.340 -1.242 -5.542 1.00 0.00 N ATOM 0 H ARG A 2 -6.441 -1.398 0.692 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.639 -3.558 -0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.075 -0.795 -1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.123 -2.090 -2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.143 -3.409 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.122 -2.181 -1.646 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.191 -0.514 -3.336 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.465 -1.872 -4.173 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.977 -2.742 -4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.747 0.519 -4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.130 0.955 -5.790 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.750 -2.162 -5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.825 -0.562 -6.128 1.00 0.00 H new ATOM 32 N ALA A 3 -2.627 -2.445 0.777 1.00 0.00 N ATOM 33 CA ALA A 3 -1.405 -1.877 1.303 1.00 0.00 C ATOM 34 C ALA A 3 -0.242 -2.603 0.711 1.00 0.00 C ATOM 35 O ALA A 3 -0.242 -3.834 0.650 1.00 0.00 O ATOM 36 CB ALA A 3 -1.376 -1.917 2.845 1.00 0.00 C ATOM 0 H ALA A 3 -2.554 -3.440 0.566 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.350 -0.825 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.443 -1.482 3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.217 -1.347 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.448 -2.951 3.184 1.00 0.00 H new ATOM 41 N THR A 4 0.728 -1.873 0.248 1.00 0.00 N ATOM 42 CA THR A 4 1.867 -2.475 -0.368 1.00 0.00 C ATOM 43 C THR A 4 2.976 -2.764 0.638 1.00 0.00 C ATOM 44 O THR A 4 2.979 -2.233 1.765 1.00 0.00 O ATOM 45 CB THR A 4 2.386 -1.630 -1.548 1.00 0.00 C ATOM 46 OG1 THR A 4 2.549 -0.262 -1.149 1.00 0.00 O ATOM 47 CG2 THR A 4 1.437 -1.710 -2.734 1.00 0.00 C ATOM 0 H THR A 4 0.751 -0.854 0.287 1.00 0.00 H new ATOM 0 HA THR A 4 1.539 -3.434 -0.768 1.00 0.00 H new ATOM 0 HB THR A 4 3.353 -2.033 -1.849 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.027 0.228 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.826 -1.105 -3.553 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.348 -2.747 -3.059 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.456 -1.336 -2.441 1.00 0.00 H new ATOM 55 N LYS A 5 3.886 -3.630 0.252 1.00 0.00 N ATOM 56 CA LYS A 5 5.011 -3.999 1.092 1.00 0.00 C ATOM 57 C LYS A 5 6.270 -3.278 0.626 1.00 0.00 C ATOM 58 O LYS A 5 7.354 -3.429 1.195 1.00 0.00 O ATOM 59 CB LYS A 5 5.200 -5.519 1.075 1.00 0.00 C ATOM 60 CG LYS A 5 5.448 -6.105 -0.306 1.00 0.00 C ATOM 61 CD LYS A 5 5.468 -7.645 -0.332 1.00 0.00 C ATOM 62 CE LYS A 5 6.679 -8.287 0.379 1.00 0.00 C ATOM 63 NZ LYS A 5 6.635 -8.190 1.855 1.00 0.00 N ATOM 0 H LYS A 5 3.870 -4.100 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 5 4.811 -3.695 2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.039 -5.776 1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.313 -5.988 1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.674 -5.749 -0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.400 -5.732 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.554 -8.014 0.132 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.455 -7.977 -1.370 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.737 -9.338 0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.591 -7.810 0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.924 -9.098 2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.283 -7.441 2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.667 -7.963 2.159 1.00 0.00 H new ATOM 77 N SER A 6 6.104 -2.484 -0.393 1.00 0.00 N ATOM 78 CA SER A 6 7.151 -1.717 -0.969 1.00 0.00 C ATOM 79 C SER A 6 7.262 -0.361 -0.277 1.00 0.00 C ATOM 80 O SER A 6 6.367 0.036 0.476 1.00 0.00 O ATOM 81 CB SER A 6 6.849 -1.571 -2.453 1.00 0.00 C ATOM 82 OG SER A 6 5.439 -1.407 -2.651 1.00 0.00 O ATOM 0 H SER A 6 5.204 -2.354 -0.855 1.00 0.00 H new ATOM 0 HA SER A 6 8.113 -2.212 -0.839 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.384 -0.713 -2.859 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.201 -2.450 -2.993 1.00 0.00 H new ATOM 0 HG SER A 6 5.252 -1.312 -3.608 1.00 0.00 H new ATOM 88 N ILE A 7 8.362 0.311 -0.489 1.00 0.00 N ATOM 89 CA ILE A 7 8.593 1.622 0.070 1.00 0.00 C ATOM 90 C ILE A 7 8.690 2.607 -1.100 1.00 0.00 C ATOM 91 O ILE A 7 9.469 2.371 -2.025 1.00 0.00 O ATOM 92 CB ILE A 7 9.930 1.659 0.878 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.949 0.552 1.946 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.123 3.027 1.536 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.258 0.440 2.706 1.00 0.00 C ATOM 0 H ILE A 7 9.132 -0.037 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 7 7.780 1.881 0.749 1.00 0.00 H new ATOM 0 HB ILE A 7 10.751 1.486 0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.144 0.736 2.657 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.738 -0.404 1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.059 3.033 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.153 3.799 0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.294 3.224 2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.186 -0.364 3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.067 0.223 2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.463 1.380 3.218 1.00 0.00 H new ATOM 107 N PRO A 8 7.907 3.692 -1.126 1.00 0.00 N ATOM 108 CA PRO A 8 6.923 4.007 -0.098 1.00 0.00 C ATOM 109 C PRO A 8 5.638 3.195 -0.282 1.00 0.00 C ATOM 110 O PRO A 8 5.224 2.913 -1.417 1.00 0.00 O ATOM 111 CB PRO A 8 6.650 5.491 -0.326 1.00 0.00 C ATOM 112 CG PRO A 8 6.869 5.698 -1.778 1.00 0.00 C ATOM 113 CD PRO A 8 7.933 4.717 -2.189 1.00 0.00 C ATOM 0 HA PRO A 8 7.276 3.774 0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.632 5.755 -0.038 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.321 6.112 0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.949 5.531 -2.338 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.184 6.721 -1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.720 4.284 -3.166 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.910 5.195 -2.259 1.00 0.00 H new ATOM 121 N PRO A 9 5.014 2.781 0.812 1.00 0.00 N ATOM 122 CA PRO A 9 3.806 1.994 0.751 1.00 0.00 C ATOM 123 C PRO A 9 2.575 2.841 0.451 1.00 0.00 C ATOM 124 O PRO A 9 2.413 3.969 0.975 1.00 0.00 O ATOM 125 CB PRO A 9 3.712 1.379 2.141 1.00 0.00 C ATOM 126 CG PRO A 9 4.390 2.356 3.036 1.00 0.00 C ATOM 127 CD PRO A 9 5.452 3.023 2.206 1.00 0.00 C ATOM 0 HA PRO A 9 3.840 1.257 -0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.674 1.226 2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.200 0.405 2.176 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.680 3.088 3.421 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.829 1.854 3.898 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.520 4.089 2.425 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.436 2.595 2.396 1.00 0.00 H new ATOM 135 N ILE A 10 1.736 2.328 -0.393 1.00 0.00 N ATOM 136 CA ILE A 10 0.505 2.971 -0.723 1.00 0.00 C ATOM 137 C ILE A 10 -0.611 2.182 -0.093 1.00 0.00 C ATOM 138 O ILE A 10 -0.584 0.937 -0.099 1.00 0.00 O ATOM 139 CB ILE A 10 0.291 3.118 -2.261 1.00 0.00 C ATOM 140 CG1 ILE A 10 0.364 1.753 -2.975 1.00 0.00 C ATOM 141 CG2 ILE A 10 1.306 4.097 -2.845 1.00 0.00 C ATOM 142 CD1 ILE A 10 0.133 1.815 -4.472 1.00 0.00 C ATOM 0 H ILE A 10 1.888 1.443 -0.876 1.00 0.00 H new ATOM 0 HA ILE A 10 0.524 3.989 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.710 3.516 -2.427 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.343 1.311 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.376 1.086 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.145 4.190 -3.919 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.184 5.072 -2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.315 3.729 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.202 0.812 -4.893 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.858 2.224 -4.671 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.888 2.454 -4.931 1.00 0.00 H new ATOM 154 N ALA A 11 -1.539 2.866 0.521 1.00 0.00 N ATOM 155 CA ALA A 11 -2.618 2.197 1.174 1.00 0.00 C ATOM 156 C ALA A 11 -3.919 2.781 0.744 1.00 0.00 C ATOM 157 O ALA A 11 -4.017 3.979 0.461 1.00 0.00 O ATOM 158 CB ALA A 11 -2.507 2.195 2.714 1.00 0.00 C ATOM 0 H ALA A 11 -1.565 3.884 0.580 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.562 1.152 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.362 1.669 3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.587 1.693 3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.494 3.222 3.079 1.00 0.00 H new ATOM 163 N PHE A 12 -4.887 1.937 0.656 1.00 0.00 N ATOM 164 CA PHE A 12 -6.207 2.278 0.231 1.00 0.00 C ATOM 165 C PHE A 12 -7.156 1.658 1.210 1.00 0.00 C ATOM 166 O PHE A 12 -7.005 0.464 1.520 1.00 0.00 O ATOM 167 CB PHE A 12 -6.501 1.710 -1.171 1.00 0.00 C ATOM 168 CG PHE A 12 -5.582 2.194 -2.257 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.349 1.595 -2.469 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.953 3.242 -3.067 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.515 2.038 -3.460 1.00 0.00 C ATOM 172 CE2 PHE A 12 -5.117 3.690 -4.064 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.897 3.085 -4.258 1.00 0.00 C ATOM 0 H PHE A 12 -4.780 0.949 0.887 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.313 3.362 0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.444 0.622 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.526 1.965 -1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.043 0.769 -1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.911 3.718 -2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.557 1.563 -3.613 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.418 4.515 -4.693 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.239 3.435 -5.040 1.00 0.00 H new ATOM 183 N PRO A 13 -8.142 2.427 1.729 1.00 0.00 N ATOM 184 CA PRO A 13 -9.143 1.925 2.701 1.00 0.00 C ATOM 185 C PRO A 13 -9.985 0.734 2.171 1.00 0.00 C ATOM 186 O PRO A 13 -10.868 0.219 2.859 1.00 0.00 O ATOM 187 CB PRO A 13 -10.032 3.141 2.999 1.00 0.00 C ATOM 188 CG PRO A 13 -9.740 4.137 1.925 1.00 0.00 C ATOM 189 CD PRO A 13 -8.349 3.859 1.430 1.00 0.00 C ATOM 0 HA PRO A 13 -8.650 1.524 3.587 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.086 2.863 2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.812 3.553 3.984 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.462 4.051 1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.815 5.153 2.312 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.257 4.061 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.613 4.483 1.937 1.00 0.00 H new ATOM 197 N ASP A 14 -9.710 0.330 0.940 1.00 0.00 N ATOM 198 CA ASP A 14 -10.288 -0.859 0.318 1.00 0.00 C ATOM 199 C ASP A 14 -9.673 -2.106 0.954 1.00 0.00 C ATOM 200 O ASP A 14 -10.238 -3.200 0.895 1.00 0.00 O ATOM 201 CB ASP A 14 -9.961 -0.885 -1.185 1.00 0.00 C ATOM 202 CG ASP A 14 -10.466 0.309 -1.940 1.00 0.00 C ATOM 203 OD1 ASP A 14 -11.547 0.233 -2.555 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.802 1.366 -1.913 1.00 0.00 O ATOM 0 H ASP A 14 -9.064 0.829 0.329 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.368 -0.839 0.463 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.880 -0.951 -1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.388 -1.787 -1.624 1.00 0.00 H new