USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Single : A 4 THR OG1 : rot 22:sc= 0.355 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -0.0644 (180deg=-0.311) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N THR A 4 1.012 -1.379 -1.081 1.00 0.00 N ATOM 45 CA THR A 4 2.197 -1.790 -1.774 1.00 0.00 C ATOM 46 C THR A 4 3.352 -1.939 -0.769 1.00 0.00 C ATOM 47 O THR A 4 3.573 -1.063 0.065 1.00 0.00 O ATOM 48 CB THR A 4 2.557 -0.739 -2.839 1.00 0.00 C ATOM 49 OG1 THR A 4 1.359 -0.387 -3.563 1.00 0.00 O ATOM 50 CG2 THR A 4 3.578 -1.289 -3.824 1.00 0.00 C ATOM 0 HA THR A 4 2.024 -2.749 -2.263 1.00 0.00 H new ATOM 0 HB THR A 4 2.984 0.132 -2.342 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.573 -0.606 -3.021 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.815 -0.527 -4.566 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.485 -1.569 -3.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.166 -2.166 -4.324 1.00 0.00 H new ATOM 58 N LYS A 5 4.077 -3.038 -0.873 1.00 0.00 N ATOM 59 CA LYS A 5 5.166 -3.378 0.041 1.00 0.00 C ATOM 60 C LYS A 5 6.475 -2.791 -0.456 1.00 0.00 C ATOM 61 O LYS A 5 7.544 -3.065 0.082 1.00 0.00 O ATOM 62 CB LYS A 5 5.313 -4.920 0.212 1.00 0.00 C ATOM 63 CG LYS A 5 4.209 -5.629 1.019 1.00 0.00 C ATOM 64 CD LYS A 5 2.833 -5.541 0.372 1.00 0.00 C ATOM 65 CE LYS A 5 1.757 -6.199 1.226 1.00 0.00 C ATOM 66 NZ LYS A 5 1.657 -5.593 2.573 1.00 0.00 N ATOM 0 H LYS A 5 3.928 -3.734 -1.604 1.00 0.00 H new ATOM 0 HA LYS A 5 4.922 -2.951 1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.354 -5.371 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.270 -5.120 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.477 -6.678 1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.162 -5.192 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.576 -4.495 0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.862 -6.019 -0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.795 -6.116 0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.975 -7.263 1.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.766 -5.887 3.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.458 -5.909 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.677 -4.557 2.490 1.00 0.00 H new ATOM 80 N SER A 6 6.383 -2.002 -1.471 1.00 0.00 N ATOM 81 CA SER A 6 7.503 -1.349 -2.042 1.00 0.00 C ATOM 82 C SER A 6 7.201 0.138 -1.998 1.00 0.00 C ATOM 83 O SER A 6 6.029 0.527 -2.015 1.00 0.00 O ATOM 84 CB SER A 6 7.722 -1.843 -3.484 1.00 0.00 C ATOM 85 OG SER A 6 8.953 -1.369 -4.039 1.00 0.00 O ATOM 0 H SER A 6 5.501 -1.790 -1.937 1.00 0.00 H new ATOM 0 HA SER A 6 8.421 -1.563 -1.495 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.716 -2.933 -3.497 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.893 -1.512 -4.109 1.00 0.00 H new ATOM 0 HG SER A 6 9.052 -1.708 -4.953 1.00 0.00 H new ATOM 91 N ILE A 7 8.219 0.950 -1.912 1.00 0.00 N ATOM 92 CA ILE A 7 8.029 2.376 -1.773 1.00 0.00 C ATOM 93 C ILE A 7 8.087 3.082 -3.132 1.00 0.00 C ATOM 94 O ILE A 7 8.775 2.602 -4.046 1.00 0.00 O ATOM 95 CB ILE A 7 9.059 2.992 -0.801 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.491 2.826 -1.342 1.00 0.00 C ATOM 97 CG2 ILE A 7 8.917 2.317 0.562 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.548 3.504 -0.506 1.00 0.00 C ATOM 0 H ILE A 7 9.194 0.651 -1.935 1.00 0.00 H new ATOM 0 HA ILE A 7 7.035 2.527 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 7 8.867 4.060 -0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.722 1.763 -1.408 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.533 3.225 -2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.640 2.744 1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.909 2.477 0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.101 1.248 0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.528 3.339 -0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.345 4.574 -0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.536 3.089 0.502 1.00 0.00 H new ATOM 110 N PRO A 8 7.347 4.200 -3.317 1.00 0.00 N ATOM 111 CA PRO A 8 6.444 4.775 -2.297 1.00 0.00 C ATOM 112 C PRO A 8 5.248 3.858 -2.060 1.00 0.00 C ATOM 113 O PRO A 8 4.611 3.395 -3.022 1.00 0.00 O ATOM 114 CB PRO A 8 5.975 6.103 -2.924 1.00 0.00 C ATOM 115 CG PRO A 8 6.918 6.350 -4.050 1.00 0.00 C ATOM 116 CD PRO A 8 7.331 4.998 -4.542 1.00 0.00 C ATOM 0 HA PRO A 8 6.934 4.907 -1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.947 6.031 -3.279 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.006 6.915 -2.198 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.438 6.925 -4.842 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.782 6.925 -3.717 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.628 4.601 -5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.310 5.023 -5.021 1.00 0.00 H new ATOM 124 N PRO A 9 4.926 3.566 -0.805 1.00 0.00 N ATOM 125 CA PRO A 9 3.888 2.631 -0.495 1.00 0.00 C ATOM 126 C PRO A 9 2.510 3.254 -0.589 1.00 0.00 C ATOM 127 O PRO A 9 2.147 4.175 0.171 1.00 0.00 O ATOM 128 CB PRO A 9 4.221 2.197 0.919 1.00 0.00 C ATOM 129 CG PRO A 9 4.849 3.388 1.547 1.00 0.00 C ATOM 130 CD PRO A 9 5.526 4.148 0.425 1.00 0.00 C ATOM 0 HA PRO A 9 3.850 1.797 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.325 1.892 1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.901 1.345 0.921 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.101 4.008 2.041 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.571 3.092 2.308 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.336 5.219 0.495 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.607 4.014 0.446 1.00 0.00 H new ATOM 138 N ILE A 10 1.775 2.816 -1.554 1.00 0.00 N ATOM 139 CA ILE A 10 0.432 3.274 -1.720 1.00 0.00 C ATOM 140 C ILE A 10 -0.488 2.261 -1.090 1.00 0.00 C ATOM 141 O ILE A 10 -0.471 1.081 -1.470 1.00 0.00 O ATOM 142 CB ILE A 10 0.053 3.472 -3.211 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.039 4.436 -3.886 1.00 0.00 C ATOM 144 CG2 ILE A 10 -1.371 4.017 -3.317 1.00 0.00 C ATOM 145 CD1 ILE A 10 0.755 4.685 -5.352 1.00 0.00 C ATOM 0 H ILE A 10 2.083 2.135 -2.248 1.00 0.00 H new ATOM 0 HA ILE A 10 0.336 4.248 -1.240 1.00 0.00 H new ATOM 0 HB ILE A 10 0.104 2.509 -3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.019 5.388 -3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.048 4.036 -3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.631 4.154 -4.367 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.065 3.312 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.434 4.975 -2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.496 5.376 -5.754 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.804 3.743 -5.897 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.240 5.116 -5.462 1.00 0.00 H new ATOM 169 N PHE A 12 -4.346 1.682 -0.266 1.00 0.00 N ATOM 170 CA PHE A 12 -5.708 2.070 -0.537 1.00 0.00 C ATOM 171 C PHE A 12 -6.620 1.623 0.600 1.00 0.00 C ATOM 172 O PHE A 12 -6.378 0.566 1.198 1.00 0.00 O ATOM 173 CB PHE A 12 -6.177 1.416 -1.844 1.00 0.00 C ATOM 174 CG PHE A 12 -5.419 1.842 -3.073 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.264 1.179 -3.466 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.870 2.899 -3.841 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.578 1.566 -4.596 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.187 3.293 -4.973 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.041 2.627 -5.353 1.00 0.00 C ATOM 0 HA PHE A 12 -5.753 3.155 -0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.096 0.334 -1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.233 1.644 -1.989 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.899 0.350 -2.878 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.769 3.423 -3.551 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.681 1.042 -4.890 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.550 4.123 -5.561 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.506 2.933 -6.240 1.00 0.00 H new ATOM 189 N PRO A 13 -7.701 2.395 0.902 1.00 0.00 N ATOM 190 CA PRO A 13 -8.692 2.049 1.964 1.00 0.00 C ATOM 191 C PRO A 13 -9.408 0.719 1.688 1.00 0.00 C ATOM 192 O PRO A 13 -10.051 0.137 2.565 1.00 0.00 O ATOM 193 CB PRO A 13 -9.697 3.205 1.901 1.00 0.00 C ATOM 194 CG PRO A 13 -8.943 4.325 1.281 1.00 0.00 C ATOM 195 CD PRO A 13 -8.034 3.692 0.273 1.00 0.00 C ATOM 0 HA PRO A 13 -8.214 1.924 2.936 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.571 2.938 1.306 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.057 3.472 2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.619 5.037 0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.374 4.876 2.030 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.527 3.560 -0.690 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.144 4.296 0.095 1.00 0.00 H new ATOM 203 N ASP A 14 -9.280 0.261 0.462 1.00 0.00 N ATOM 204 CA ASP A 14 -9.830 -1.017 0.016 1.00 0.00 C ATOM 205 C ASP A 14 -9.079 -2.174 0.684 1.00 0.00 C ATOM 206 O ASP A 14 -9.611 -3.276 0.861 1.00 0.00 O ATOM 207 CB ASP A 14 -9.697 -1.125 -1.504 1.00 0.00 C ATOM 208 CG ASP A 14 -10.283 -2.399 -2.065 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.492 -2.428 -2.350 1.00 0.00 O ATOM 210 OD2 ASP A 14 -9.548 -3.383 -2.244 1.00 0.00 O ATOM 0 H ASP A 14 -8.784 0.768 -0.271 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.882 -1.071 0.295 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.192 -0.271 -1.967 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.643 -1.068 -1.775 1.00 0.00 H new