USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, 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 Set 1.1: A 4 THR OG1 : rot 118:sc= 1.96 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.81 USER MOD Single : A 1 GLY N :NH3+ 169:sc= 1.18 (180deg=0.918) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0155 (180deg=-0.217) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.702 -6.559 1.392 1.00 0.00 N ATOM 2 CA GLY A 1 5.459 -6.211 2.820 1.00 0.00 C ATOM 3 C GLY A 1 6.346 -5.080 3.311 1.00 0.00 C ATOM 4 O GLY A 1 5.856 -4.117 3.904 1.00 0.00 O ATOM 0 H1 GLY A 1 5.212 -7.447 1.163 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.341 -5.797 0.783 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.723 -6.676 1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.414 -5.928 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.628 -7.093 3.438 1.00 0.00 H new ATOM 10 N ARG A 2 7.652 -5.193 3.061 1.00 0.00 N ATOM 11 CA ARG A 2 8.608 -4.169 3.479 1.00 0.00 C ATOM 12 C ARG A 2 8.662 -3.046 2.448 1.00 0.00 C ATOM 13 O ARG A 2 8.389 -3.270 1.272 1.00 0.00 O ATOM 14 CB ARG A 2 9.999 -4.787 3.690 1.00 0.00 C ATOM 15 CG ARG A 2 10.696 -5.218 2.407 1.00 0.00 C ATOM 16 CD ARG A 2 11.526 -4.087 1.817 1.00 0.00 C ATOM 17 NE ARG A 2 12.673 -3.756 2.662 1.00 0.00 N ATOM 18 CZ ARG A 2 13.475 -2.708 2.458 1.00 0.00 C ATOM 19 NH1 ARG A 2 13.241 -1.861 1.459 1.00 0.00 N ATOM 20 NH2 ARG A 2 14.512 -2.502 3.263 1.00 0.00 N ATOM 0 H ARG A 2 8.071 -5.984 2.571 1.00 0.00 H new ATOM 0 HA ARG A 2 8.278 -3.747 4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.630 -4.064 4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.903 -5.652 4.346 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.339 -6.074 2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.953 -5.543 1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.876 -4.372 0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.900 -3.204 1.692 1.00 0.00 H new ATOM 0 HE ARG A 2 12.873 -4.364 3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.443 -2.009 0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.859 -1.063 1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.694 -3.144 4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.126 -1.702 3.109 1.00 0.00 H new ATOM 34 N CYS A 3 9.003 -1.839 2.895 1.00 0.00 N ATOM 35 CA CYS A 3 9.080 -0.679 2.002 1.00 0.00 C ATOM 36 C CYS A 3 10.180 0.285 2.445 1.00 0.00 C ATOM 37 O CYS A 3 10.367 0.521 3.641 1.00 0.00 O ATOM 38 CB CYS A 3 7.734 0.058 1.967 1.00 0.00 C ATOM 39 SG CYS A 3 6.303 -0.997 1.549 1.00 0.00 S ATOM 0 H CYS A 3 9.231 -1.636 3.868 1.00 0.00 H new ATOM 0 HA CYS A 3 9.319 -1.043 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.560 0.516 2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.797 0.868 1.240 1.00 0.00 H new ATOM 44 N THR A 4 10.903 0.843 1.469 1.00 0.00 N ATOM 45 CA THR A 4 11.985 1.790 1.750 1.00 0.00 C ATOM 46 C THR A 4 11.450 3.040 2.450 1.00 0.00 C ATOM 47 O THR A 4 10.251 3.326 2.395 1.00 0.00 O ATOM 48 CB THR A 4 12.726 2.228 0.465 1.00 0.00 C ATOM 49 OG1 THR A 4 11.845 2.973 -0.380 1.00 0.00 O ATOM 50 CG2 THR A 4 13.268 1.030 -0.300 1.00 0.00 C ATOM 0 H THR A 4 10.758 0.655 0.477 1.00 0.00 H new ATOM 0 HA THR A 4 12.686 1.267 2.400 1.00 0.00 H new ATOM 0 HB THR A 4 13.567 2.854 0.764 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.190 3.884 -0.491 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.783 1.374 -1.197 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.967 0.481 0.331 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.443 0.376 -0.583 1.00 0.00 H new ATOM 58 N LYS A 5 12.343 3.787 3.099 1.00 0.00 N ATOM 59 CA LYS A 5 11.956 5.013 3.800 1.00 0.00 C ATOM 60 C LYS A 5 11.917 6.225 2.856 1.00 0.00 C ATOM 61 O LYS A 5 12.198 7.353 3.268 1.00 0.00 O ATOM 62 CB LYS A 5 12.899 5.278 4.988 1.00 0.00 C ATOM 63 CG LYS A 5 14.388 5.187 4.658 1.00 0.00 C ATOM 64 CD LYS A 5 14.815 6.218 3.622 1.00 0.00 C ATOM 65 CE LYS A 5 16.308 6.142 3.336 1.00 0.00 C ATOM 66 NZ LYS A 5 17.128 6.432 4.546 1.00 0.00 N ATOM 0 H LYS A 5 13.337 3.566 3.154 1.00 0.00 H new ATOM 0 HA LYS A 5 10.946 4.866 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.690 6.271 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.673 4.564 5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.969 5.329 5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.615 4.187 4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.259 6.058 2.698 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.563 7.217 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.554 5.148 2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.562 6.851 2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.118 6.587 4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 16.764 7.285 5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.076 5.627 5.202 1.00 0.00 H new ATOM 80 N SER A 6 11.552 5.987 1.593 1.00 0.00 N ATOM 81 CA SER A 6 11.463 7.054 0.598 1.00 0.00 C ATOM 82 C SER A 6 10.023 7.235 0.122 1.00 0.00 C ATOM 83 O SER A 6 9.108 6.571 0.614 1.00 0.00 O ATOM 84 CB SER A 6 12.370 6.743 -0.596 1.00 0.00 C ATOM 85 OG SER A 6 11.954 5.565 -1.266 1.00 0.00 O ATOM 0 H SER A 6 11.313 5.061 1.237 1.00 0.00 H new ATOM 0 HA SER A 6 11.793 7.982 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.360 7.582 -1.291 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.398 6.625 -0.253 1.00 0.00 H new ATOM 0 HG SER A 6 12.550 5.392 -2.024 1.00 0.00 H new ATOM 91 N ILE A 7 9.833 8.134 -0.843 1.00 0.00 N ATOM 92 CA ILE A 7 8.508 8.400 -1.396 1.00 0.00 C ATOM 93 C ILE A 7 8.591 8.633 -2.906 1.00 0.00 C ATOM 94 O ILE A 7 9.215 9.595 -3.358 1.00 0.00 O ATOM 95 CB ILE A 7 7.836 9.633 -0.738 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.696 9.448 0.779 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.471 9.892 -1.362 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.990 9.634 1.545 1.00 0.00 C ATOM 0 H ILE A 7 10.581 8.690 -1.257 1.00 0.00 H new ATOM 0 HA ILE A 7 7.900 7.520 -1.185 1.00 0.00 H new ATOM 0 HB ILE A 7 8.477 10.496 -0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.958 10.157 1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.308 8.449 0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.013 10.761 -0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.589 10.080 -2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.833 9.021 -1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.807 9.487 2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.725 8.907 1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.370 10.642 1.378 1.00 0.00 H new ATOM 110 N PRO A 8 7.953 7.757 -3.710 1.00 0.00 N ATOM 111 CA PRO A 8 7.199 6.598 -3.212 1.00 0.00 C ATOM 112 C PRO A 8 8.116 5.504 -2.657 1.00 0.00 C ATOM 113 O PRO A 8 9.146 5.188 -3.256 1.00 0.00 O ATOM 114 CB PRO A 8 6.446 6.083 -4.451 1.00 0.00 C ATOM 115 CG PRO A 8 6.636 7.126 -5.504 1.00 0.00 C ATOM 116 CD PRO A 8 7.922 7.822 -5.175 1.00 0.00 C ATOM 0 HA PRO A 8 6.542 6.873 -2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.841 5.121 -4.777 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.388 5.935 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.680 6.675 -6.495 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.803 7.829 -5.510 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.781 7.320 -5.622 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.931 8.851 -5.536 1.00 0.00 H new ATOM 124 N PRO A 9 7.752 4.910 -1.502 1.00 0.00 N ATOM 125 CA PRO A 9 8.546 3.845 -0.870 1.00 0.00 C ATOM 126 C PRO A 9 8.651 2.599 -1.744 1.00 0.00 C ATOM 127 O PRO A 9 7.642 2.099 -2.247 1.00 0.00 O ATOM 128 CB PRO A 9 7.763 3.509 0.406 1.00 0.00 C ATOM 129 CG PRO A 9 6.387 4.027 0.167 1.00 0.00 C ATOM 130 CD PRO A 9 6.541 5.225 -0.724 1.00 0.00 C ATOM 0 HA PRO A 9 9.571 4.171 -0.692 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.753 2.435 0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.214 3.978 1.280 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.762 3.269 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.905 4.299 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.673 5.362 -1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.659 6.143 -0.148 1.00 0.00 H new ATOM 138 N ILE A 10 9.869 2.086 -1.901 1.00 0.00 N ATOM 139 CA ILE A 10 10.089 0.881 -2.692 1.00 0.00 C ATOM 140 C ILE A 10 9.728 -0.337 -1.850 1.00 0.00 C ATOM 141 O ILE A 10 10.462 -0.704 -0.932 1.00 0.00 O ATOM 142 CB ILE A 10 11.554 0.757 -3.172 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.055 2.089 -3.742 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.678 -0.347 -4.213 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.207 2.626 -4.873 1.00 0.00 C ATOM 0 H ILE A 10 10.714 2.485 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 10 9.457 0.941 -3.578 1.00 0.00 H new ATOM 0 HB ILE A 10 12.175 0.499 -2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.086 2.828 -2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.078 1.960 -4.096 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.715 -0.423 -4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.366 -1.296 -3.776 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.043 -0.114 -5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.624 3.570 -5.224 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.196 1.907 -5.692 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.189 2.788 -4.519 1.00 0.00 H new ATOM 157 N CYS A 11 8.581 -0.939 -2.143 1.00 0.00 N ATOM 158 CA CYS A 11 8.114 -2.092 -1.383 1.00 0.00 C ATOM 159 C CYS A 11 8.598 -3.414 -1.974 1.00 0.00 C ATOM 160 O CYS A 11 8.549 -3.625 -3.188 1.00 0.00 O ATOM 161 CB CYS A 11 6.589 -2.073 -1.282 1.00 0.00 C ATOM 162 SG CYS A 11 5.929 -0.612 -0.411 1.00 0.00 S ATOM 0 H CYS A 11 7.960 -0.649 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 11 8.542 -2.018 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.167 -2.107 -2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.257 -2.974 -0.766 1.00 0.00 H new ATOM 167 N PHE A 12 9.058 -4.301 -1.090 1.00 0.00 N ATOM 168 CA PHE A 12 9.552 -5.619 -1.481 1.00 0.00 C ATOM 169 C PHE A 12 8.785 -6.719 -0.744 1.00 0.00 C ATOM 170 O PHE A 12 8.289 -6.504 0.368 1.00 0.00 O ATOM 171 CB PHE A 12 11.049 -5.760 -1.179 1.00 0.00 C ATOM 172 CG PHE A 12 11.920 -4.720 -1.830 1.00 0.00 C ATOM 173 CD1 PHE A 12 11.854 -3.392 -1.439 1.00 0.00 C ATOM 174 CD2 PHE A 12 12.818 -5.077 -2.823 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.663 -2.441 -2.028 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.631 -4.130 -3.415 1.00 0.00 C ATOM 177 CZ PHE A 12 13.553 -2.810 -3.017 1.00 0.00 C ATOM 0 H PHE A 12 9.098 -4.125 -0.086 1.00 0.00 H new ATOM 0 HA PHE A 12 9.397 -5.723 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.195 -5.713 -0.100 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.380 -6.747 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.161 -3.098 -0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.883 -6.108 -3.138 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.600 -1.409 -1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.327 -4.422 -4.188 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.187 -2.068 -3.479 1.00 0.00 H new ATOM 187 N PRO A 13 8.689 -7.919 -1.354 1.00 0.00 N ATOM 188 CA PRO A 13 7.988 -9.073 -0.760 1.00 0.00 C ATOM 189 C PRO A 13 8.599 -9.551 0.566 1.00 0.00 C ATOM 190 O PRO A 13 8.038 -10.429 1.225 1.00 0.00 O ATOM 191 CB PRO A 13 8.124 -10.167 -1.827 1.00 0.00 C ATOM 192 CG PRO A 13 9.282 -9.749 -2.666 1.00 0.00 C ATOM 193 CD PRO A 13 9.265 -8.249 -2.670 1.00 0.00 C ATOM 0 HA PRO A 13 6.959 -8.814 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.298 -11.142 -1.372 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.215 -10.251 -2.423 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.218 -10.128 -2.257 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.194 -10.144 -3.678 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.266 -7.835 -2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.659 -7.855 -3.486 1.00 0.00 H new ATOM 201 N ASP A 14 9.743 -8.979 0.954 1.00 0.00 N ATOM 202 CA ASP A 14 10.412 -9.362 2.197 1.00 0.00 C ATOM 203 C ASP A 14 9.683 -8.788 3.416 1.00 0.00 C ATOM 204 O ASP A 14 9.771 -9.405 4.499 1.00 0.00 O ATOM 205 CB ASP A 14 11.865 -8.871 2.182 1.00 0.00 C ATOM 206 CG ASP A 14 12.633 -9.274 3.428 1.00 0.00 C ATOM 207 OD1 ASP A 14 12.790 -10.491 3.665 1.00 0.00 O ATOM 208 OD2 ASP A 14 13.074 -8.371 4.170 1.00 0.00 O ATOM 209 OXT ASP A 14 9.031 -7.732 3.279 1.00 0.00 O ATOM 0 H ASP A 14 10.223 -8.251 0.425 1.00 0.00 H new ATOM 0 HA ASP A 14 10.396 -10.449 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.370 -9.272 1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.876 -7.785 2.089 1.00 0.00 H new TER 214 ASP A 14