USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 109 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+ 160:sc= -0.284 (180deg=-0.401) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0599) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= -0.0181 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.524 -0.442 1.855 1.00 0.00 N ATOM 2 CA GLY A 1 -7.845 -1.573 2.399 1.00 0.00 C ATOM 3 C GLY A 1 -6.887 -2.160 1.412 1.00 0.00 C ATOM 4 O GLY A 1 -6.880 -3.364 1.174 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.394 -0.265 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.307 -1.278 3.300 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.573 -2.328 2.696 1.00 0.00 H new ATOM 8 N ARG A 2 -6.114 -1.317 0.799 1.00 0.00 N ATOM 9 CA ARG A 2 -5.118 -1.759 -0.135 1.00 0.00 C ATOM 10 C ARG A 2 -3.876 -0.950 0.071 1.00 0.00 C ATOM 11 O ARG A 2 -3.718 0.129 -0.478 1.00 0.00 O ATOM 12 CB ARG A 2 -5.624 -1.677 -1.585 1.00 0.00 C ATOM 13 CG ARG A 2 -4.646 -2.158 -2.677 1.00 0.00 C ATOM 14 CD ARG A 2 -4.222 -3.623 -2.504 1.00 0.00 C ATOM 15 NE ARG A 2 -3.242 -3.820 -1.410 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.194 -4.886 -0.586 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.122 -5.832 -0.657 1.00 0.00 N ATOM 18 NH2 ARG A 2 -2.231 -4.985 0.325 1.00 0.00 N ATOM 0 H ARG A 2 -6.153 -0.306 0.930 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.893 -2.810 0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.539 -2.264 -1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.891 -0.642 -1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.113 -2.034 -3.654 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.758 -1.525 -2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.106 -4.230 -2.306 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.791 -3.983 -3.438 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.546 -3.088 -1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.877 -5.755 -1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.080 -6.636 -0.031 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.525 -4.253 0.402 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.198 -5.793 0.947 1.00 0.00 H new ATOM 32 N CYS A 3 -3.044 -1.431 0.914 1.00 0.00 N ATOM 33 CA CYS A 3 -1.849 -0.743 1.249 1.00 0.00 C ATOM 34 C CYS A 3 -0.673 -1.623 0.911 1.00 0.00 C ATOM 35 O CYS A 3 -0.734 -2.845 1.074 1.00 0.00 O ATOM 36 CB CYS A 3 -1.903 -0.368 2.732 1.00 0.00 C ATOM 37 SG CYS A 3 -3.498 0.433 3.186 1.00 0.00 S ATOM 0 H CYS A 3 -3.170 -2.320 1.397 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.740 0.180 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.762 -1.263 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.080 0.307 2.965 1.00 0.00 H new ATOM 42 N TYR A 4 0.345 -1.037 0.374 1.00 0.00 N ATOM 43 CA TYR A 4 1.518 -1.776 -0.022 1.00 0.00 C ATOM 44 C TYR A 4 2.447 -1.885 1.161 1.00 0.00 C ATOM 45 O TYR A 4 2.584 -0.929 1.938 1.00 0.00 O ATOM 46 CB TYR A 4 2.194 -1.098 -1.220 1.00 0.00 C ATOM 47 CG TYR A 4 1.287 -1.008 -2.436 1.00 0.00 C ATOM 48 CD1 TYR A 4 0.438 0.071 -2.604 1.00 0.00 C ATOM 49 CD2 TYR A 4 1.272 -2.004 -3.401 1.00 0.00 C ATOM 50 CE1 TYR A 4 -0.400 0.164 -3.685 1.00 0.00 C ATOM 51 CE2 TYR A 4 0.432 -1.919 -4.495 1.00 0.00 C ATOM 52 CZ TYR A 4 -0.403 -0.828 -4.628 1.00 0.00 C ATOM 53 OH TYR A 4 -1.245 -0.737 -5.705 1.00 0.00 O ATOM 0 H TYR A 4 0.396 -0.034 0.194 1.00 0.00 H new ATOM 0 HA TYR A 4 1.241 -2.781 -0.339 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.510 -0.095 -0.933 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.095 -1.652 -1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.435 0.859 -1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.926 -2.857 -3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.055 1.016 -3.792 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.429 -2.700 -5.240 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.124 -1.520 -6.282 1.00 0.00 H new ATOM 63 N LYS A 5 3.021 -3.044 1.350 1.00 0.00 N ATOM 64 CA LYS A 5 3.878 -3.278 2.489 1.00 0.00 C ATOM 65 C LYS A 5 5.231 -2.620 2.263 1.00 0.00 C ATOM 66 O LYS A 5 5.846 -2.099 3.194 1.00 0.00 O ATOM 67 CB LYS A 5 4.043 -4.781 2.738 1.00 0.00 C ATOM 68 CG LYS A 5 4.766 -5.137 4.034 1.00 0.00 C ATOM 69 CD LYS A 5 3.958 -4.737 5.259 1.00 0.00 C ATOM 70 CE LYS A 5 4.674 -5.113 6.547 1.00 0.00 C ATOM 71 NZ LYS A 5 5.921 -4.338 6.751 1.00 0.00 N ATOM 0 H LYS A 5 2.912 -3.846 0.729 1.00 0.00 H new ATOM 0 HA LYS A 5 3.417 -2.837 3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.056 -5.244 2.749 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.590 -5.216 1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.959 -6.209 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.735 -4.638 4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.778 -3.662 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.983 -5.224 5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.005 -4.948 7.392 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.910 -6.177 6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.298 -4.531 7.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.623 -4.616 6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.717 -3.322 6.660 1.00 0.00 H new ATOM 85 N SER A 6 5.668 -2.638 1.033 1.00 0.00 N ATOM 86 CA SER A 6 6.916 -2.047 0.663 1.00 0.00 C ATOM 87 C SER A 6 6.718 -0.569 0.371 1.00 0.00 C ATOM 88 O SER A 6 5.706 -0.170 -0.218 1.00 0.00 O ATOM 89 CB SER A 6 7.498 -2.781 -0.541 1.00 0.00 C ATOM 90 OG SER A 6 7.652 -4.167 -0.243 1.00 0.00 O ATOM 0 H SER A 6 5.162 -3.067 0.258 1.00 0.00 H new ATOM 0 HA SER A 6 7.625 -2.136 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.843 -2.657 -1.404 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.462 -2.349 -0.808 1.00 0.00 H new ATOM 0 HG SER A 6 8.025 -4.630 -1.022 1.00 0.00 H new ATOM 96 N LYS A 7 7.664 0.223 0.799 1.00 0.00 N ATOM 97 CA LYS A 7 7.622 1.660 0.636 1.00 0.00 C ATOM 98 C LYS A 7 7.983 2.027 -0.810 1.00 0.00 C ATOM 99 O LYS A 7 8.716 1.269 -1.457 1.00 0.00 O ATOM 100 CB LYS A 7 8.593 2.306 1.625 1.00 0.00 C ATOM 101 CG LYS A 7 8.280 1.989 3.081 1.00 0.00 C ATOM 102 CD LYS A 7 9.312 2.589 4.020 1.00 0.00 C ATOM 103 CE LYS A 7 8.996 2.269 5.483 1.00 0.00 C ATOM 104 NZ LYS A 7 8.926 0.813 5.748 1.00 0.00 N ATOM 0 H LYS A 7 8.500 -0.112 1.278 1.00 0.00 H new ATOM 0 HA LYS A 7 6.617 2.031 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.605 1.972 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.576 3.387 1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.292 2.373 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.247 0.908 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.301 2.205 3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.345 3.670 3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.760 2.714 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.046 2.730 5.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.913 0.647 6.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.060 0.424 5.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.756 0.344 5.332 1.00 0.00 H new ATOM 118 N PRO A 8 7.484 3.169 -1.373 1.00 0.00 N ATOM 119 CA PRO A 8 6.592 4.144 -0.689 1.00 0.00 C ATOM 120 C PRO A 8 5.281 3.522 -0.207 1.00 0.00 C ATOM 121 O PRO A 8 4.614 2.801 -0.963 1.00 0.00 O ATOM 122 CB PRO A 8 6.290 5.189 -1.779 1.00 0.00 C ATOM 123 CG PRO A 8 6.637 4.523 -3.063 1.00 0.00 C ATOM 124 CD PRO A 8 7.771 3.600 -2.749 1.00 0.00 C ATOM 0 HA PRO A 8 7.068 4.546 0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.241 5.486 -1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.880 6.093 -1.632 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.784 3.973 -3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.926 5.255 -3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.804 2.755 -3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.734 4.107 -2.820 1.00 0.00 H new ATOM 132 N PRO A 9 4.907 3.771 1.052 1.00 0.00 N ATOM 133 CA PRO A 9 3.703 3.219 1.611 1.00 0.00 C ATOM 134 C PRO A 9 2.451 3.916 1.078 1.00 0.00 C ATOM 135 O PRO A 9 2.013 4.961 1.592 1.00 0.00 O ATOM 136 CB PRO A 9 3.858 3.412 3.122 1.00 0.00 C ATOM 137 CG PRO A 9 4.788 4.574 3.271 1.00 0.00 C ATOM 138 CD PRO A 9 5.630 4.626 2.019 1.00 0.00 C ATOM 0 HA PRO A 9 3.573 2.171 1.340 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.897 3.613 3.595 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.265 2.518 3.594 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.230 5.501 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.416 4.455 4.154 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.730 5.647 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.638 4.254 2.202 1.00 0.00 H new ATOM 146 N ILE A 10 1.950 3.394 -0.004 1.00 0.00 N ATOM 147 CA ILE A 10 0.736 3.865 -0.586 1.00 0.00 C ATOM 148 C ILE A 10 -0.390 3.029 0.004 1.00 0.00 C ATOM 149 O ILE A 10 -0.512 1.827 -0.282 1.00 0.00 O ATOM 150 CB ILE A 10 0.762 3.741 -2.138 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.002 4.456 -2.730 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.516 4.294 -2.749 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.099 5.940 -2.410 1.00 0.00 C ATOM 0 H ILE A 10 2.381 2.620 -0.510 1.00 0.00 H new ATOM 0 HA ILE A 10 0.595 4.923 -0.365 1.00 0.00 H new ATOM 0 HB ILE A 10 0.828 2.682 -2.387 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.900 3.960 -2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.992 4.333 -3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.473 4.196 -3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.372 3.737 -2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.620 5.346 -2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.999 6.353 -2.867 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.223 6.455 -2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.145 6.077 -1.330 1.00 0.00 H new ATOM 165 N CYS A 11 -1.149 3.630 0.865 1.00 0.00 N ATOM 166 CA CYS A 11 -2.177 2.940 1.578 1.00 0.00 C ATOM 167 C CYS A 11 -3.531 3.486 1.177 1.00 0.00 C ATOM 168 O CYS A 11 -3.888 4.620 1.530 1.00 0.00 O ATOM 169 CB CYS A 11 -1.922 3.088 3.094 1.00 0.00 C ATOM 170 SG CYS A 11 -3.013 2.122 4.210 1.00 0.00 S ATOM 0 H CYS A 11 -1.072 4.621 1.095 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.166 1.878 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.890 2.802 3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.017 4.142 3.354 1.00 0.00 H new ATOM 175 N PHE A 12 -4.255 2.726 0.376 1.00 0.00 N ATOM 176 CA PHE A 12 -5.567 3.134 -0.063 1.00 0.00 C ATOM 177 C PHE A 12 -6.596 2.801 1.007 1.00 0.00 C ATOM 178 O PHE A 12 -6.616 1.669 1.522 1.00 0.00 O ATOM 179 CB PHE A 12 -5.964 2.475 -1.388 1.00 0.00 C ATOM 180 CG PHE A 12 -5.033 2.748 -2.543 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.854 4.034 -3.014 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.361 1.716 -3.168 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.022 4.287 -4.083 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.526 1.960 -4.236 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.354 3.248 -4.696 1.00 0.00 C ATOM 0 H PHE A 12 -3.951 1.821 0.018 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.537 4.211 -0.228 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.023 1.397 -1.236 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.964 2.814 -1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.373 4.853 -2.538 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.492 0.704 -2.815 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.893 5.298 -4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.006 1.142 -4.713 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.699 3.442 -5.533 1.00 0.00 H new ATOM 195 N PRO A 13 -7.463 3.783 1.344 1.00 0.00 N ATOM 196 CA PRO A 13 -8.511 3.664 2.392 1.00 0.00 C ATOM 197 C PRO A 13 -9.410 2.426 2.254 1.00 0.00 C ATOM 198 O PRO A 13 -9.976 1.953 3.236 1.00 0.00 O ATOM 199 CB PRO A 13 -9.357 4.919 2.205 1.00 0.00 C ATOM 200 CG PRO A 13 -8.477 5.900 1.519 1.00 0.00 C ATOM 201 CD PRO A 13 -7.470 5.116 0.726 1.00 0.00 C ATOM 0 HA PRO A 13 -8.046 3.560 3.372 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.245 4.707 1.610 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.701 5.306 3.164 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.060 6.549 0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.979 6.543 2.245 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.749 5.063 -0.326 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.484 5.578 0.771 1.00 0.00 H new ATOM 209 N ASP A 14 -9.520 1.894 1.043 1.00 0.00 N ATOM 210 CA ASP A 14 -10.346 0.701 0.780 1.00 0.00 C ATOM 211 C ASP A 14 -9.693 -0.575 1.287 1.00 0.00 C ATOM 212 O ASP A 14 -10.256 -1.670 1.160 1.00 0.00 O ATOM 213 CB ASP A 14 -10.687 0.556 -0.705 1.00 0.00 C ATOM 214 CG ASP A 14 -11.751 1.513 -1.168 1.00 0.00 C ATOM 215 OD1 ASP A 14 -11.425 2.653 -1.557 1.00 0.00 O ATOM 216 OD2 ASP A 14 -12.949 1.131 -1.171 1.00 0.00 O ATOM 0 H ASP A 14 -9.049 2.265 0.218 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.273 0.852 1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.784 0.714 -1.295 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.018 -0.465 -0.897 1.00 0.00 H new TER 221 ASP A 14