USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 8 HIS :FLIP no HE2:sc= -0.579 F(o=-2.5,f=-0.58) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 43:sc= 0.0246 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.848 -2.326 -2.942 1.00 0.00 N ATOM 50 CA ARG A 6 2.397 -2.430 -2.987 1.00 0.00 C ATOM 51 C ARG A 6 1.741 -1.277 -2.232 1.00 0.00 C ATOM 52 O ARG A 6 1.396 -1.408 -1.058 1.00 0.00 O ATOM 53 CB ARG A 6 1.942 -3.769 -2.403 1.00 0.00 C ATOM 54 CG ARG A 6 1.670 -4.831 -3.456 1.00 0.00 C ATOM 55 CD ARG A 6 1.140 -6.110 -2.830 1.00 0.00 C ATOM 56 NE ARG A 6 2.196 -7.100 -2.628 1.00 0.00 N ATOM 57 CZ ARG A 6 2.683 -7.870 -3.597 1.00 0.00 C ATOM 58 NH1 ARG A 6 2.214 -7.770 -4.835 1.00 0.00 N ATOM 59 NH2 ARG A 6 3.642 -8.746 -3.328 1.00 0.00 N ATOM 0 HA ARG A 6 2.087 -2.374 -4.030 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.707 -4.136 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.037 -3.611 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.948 -4.452 -4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.587 -5.045 -4.004 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.673 -5.878 -1.873 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.365 -6.532 -3.469 1.00 0.00 H new ATOM 0 HE ARG A 6 2.582 -7.207 -1.690 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.476 -7.099 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.592 -8.364 -5.573 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.005 -8.829 -2.379 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.016 -9.337 -4.071 1.00 0.00 H new ATOM 73 N ILE A 7 1.568 -0.149 -2.917 1.00 0.00 N ATOM 74 CA ILE A 7 0.949 1.025 -2.311 1.00 0.00 C ATOM 75 C ILE A 7 -0.555 1.041 -2.568 1.00 0.00 C ATOM 76 O ILE A 7 -0.999 1.206 -3.705 1.00 0.00 O ATOM 77 CB ILE A 7 1.563 2.330 -2.854 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.087 2.301 -2.718 1.00 0.00 C ATOM 79 CG2 ILE A 7 0.985 3.535 -2.124 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.809 2.899 -3.905 1.00 0.00 C ATOM 0 H ILE A 7 1.847 -0.024 -3.890 1.00 0.00 H new ATOM 0 HA ILE A 7 1.136 0.965 -1.239 1.00 0.00 H new ATOM 0 HB ILE A 7 1.313 2.416 -3.911 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.374 2.843 -1.817 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.413 1.269 -2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.430 4.448 -2.520 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.095 3.565 -2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.206 3.456 -1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.885 2.845 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.551 2.342 -4.806 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.512 3.941 -4.025 1.00 0.00 H new ATOM 92 N HIS A 8 -1.333 0.868 -1.506 1.00 0.00 N ATOM 93 CA HIS A 8 -2.787 0.863 -1.617 1.00 0.00 C ATOM 94 C HIS A 8 -3.413 1.729 -0.531 1.00 0.00 C ATOM 95 O HIS A 8 -3.103 1.581 0.650 1.00 0.00 O ATOM 96 CB HIS A 8 -3.327 -0.567 -1.524 1.00 0.00 C ATOM 97 CG HIS A 8 -2.494 -1.572 -2.261 1.00 0.00 C ATOM 98 ND1 HIS A 8 -1.966 -1.543 -3.508 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -2.109 -2.777 -1.713 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -1.281 -2.719 -3.688 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -1.381 -3.445 -2.590 1.00 0.00 N flip ATOM 0 H HIS A 8 -0.982 0.729 -0.559 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.054 1.277 -2.589 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.387 -0.856 -0.475 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.343 -0.589 -1.919 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.060 -0.788 -4.187 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.363 -3.121 -0.721 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.747 -3.004 -4.583 1.00 0.00 H new ATOM 110 N ILE A 9 -4.287 2.644 -0.938 1.00 0.00 N ATOM 111 CA ILE A 9 -4.944 3.539 0.006 1.00 0.00 C ATOM 112 C ILE A 9 -6.330 3.947 -0.486 1.00 0.00 C ATOM 113 O ILE A 9 -6.461 4.721 -1.435 1.00 0.00 O ATOM 114 CB ILE A 9 -4.099 4.804 0.253 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.642 4.417 0.518 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.664 5.604 1.416 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.741 5.596 0.793 1.00 0.00 C ATOM 0 H ILE A 9 -4.556 2.784 -1.912 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.049 2.991 0.942 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.136 5.431 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.605 3.737 1.369 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.258 3.871 -0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.055 6.494 1.576 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.688 5.901 1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.655 4.991 2.317 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.725 5.244 0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.747 6.267 -0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.099 6.130 1.673 1.00 0.00 H new ATOM 129 N GLY A 10 -7.360 3.422 0.168 1.00 0.00 N ATOM 130 CA GLY A 10 -8.725 3.742 -0.212 1.00 0.00 C ATOM 131 C GLY A 10 -9.363 4.752 0.725 1.00 0.00 C ATOM 132 O GLY A 10 -8.719 5.723 1.121 1.00 0.00 O ATOM 0 H GLY A 10 -7.275 2.780 0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.734 4.136 -1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.321 2.829 -0.219 1.00 0.00 H new ATOM 136 N PRO A 11 -10.639 4.551 1.106 1.00 0.00 N ATOM 137 CA PRO A 11 -11.341 5.464 2.008 1.00 0.00 C ATOM 138 C PRO A 11 -10.873 5.316 3.451 1.00 0.00 C ATOM 139 O PRO A 11 -11.609 4.823 4.307 1.00 0.00 O ATOM 140 CB PRO A 11 -12.804 5.045 1.867 1.00 0.00 C ATOM 141 CG PRO A 11 -12.757 3.606 1.482 1.00 0.00 C ATOM 142 CD PRO A 11 -11.489 3.419 0.689 1.00 0.00 C ATOM 0 HA PRO A 11 -11.162 6.510 1.758 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.347 5.186 2.802 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.314 5.640 1.109 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.760 2.967 2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.630 3.334 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.017 2.462 0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.682 3.438 -0.384 1.00 0.00 H new ATOM 150 N GLY A 12 -9.640 5.734 3.710 1.00 0.00 N ATOM 151 CA GLY A 12 -9.087 5.627 5.046 1.00 0.00 C ATOM 152 C GLY A 12 -8.471 4.265 5.295 1.00 0.00 C ATOM 153 O GLY A 12 -8.399 3.806 6.436 1.00 0.00 O ATOM 0 H GLY A 12 -9.013 6.145 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.331 6.399 5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.872 5.810 5.780 1.00 0.00 H new ATOM 157 N ARG A 13 -8.029 3.617 4.222 1.00 0.00 N ATOM 158 CA ARG A 13 -7.416 2.296 4.319 1.00 0.00 C ATOM 159 C ARG A 13 -5.918 2.374 4.035 1.00 0.00 C ATOM 160 O ARG A 13 -5.467 2.057 2.935 1.00 0.00 O ATOM 161 CB ARG A 13 -8.084 1.309 3.348 1.00 0.00 C ATOM 162 CG ARG A 13 -9.328 1.852 2.658 1.00 0.00 C ATOM 163 CD ARG A 13 -10.449 2.104 3.650 1.00 0.00 C ATOM 164 NE ARG A 13 -11.266 0.912 3.867 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.399 0.906 4.565 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.850 2.024 5.119 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.083 -0.220 4.708 1.00 0.00 N ATOM 0 H ARG A 13 -8.084 3.986 3.273 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.562 1.934 5.337 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.359 1.019 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.352 0.405 3.895 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.083 2.780 2.141 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.664 1.144 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.026 2.431 4.600 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.080 2.915 3.286 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.949 0.032 3.459 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.328 2.893 5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.719 2.014 5.653 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.741 -1.082 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.951 -0.225 5.243 1.00 0.00 H new ATOM 181 N ALA A 14 -5.153 2.798 5.034 1.00 0.00 N ATOM 182 CA ALA A 14 -3.707 2.916 4.890 1.00 0.00 C ATOM 183 C ALA A 14 -3.074 1.559 4.603 1.00 0.00 C ATOM 184 O ALA A 14 -2.598 0.879 5.514 1.00 0.00 O ATOM 185 CB ALA A 14 -3.099 3.531 6.142 1.00 0.00 C ATOM 0 H ALA A 14 -5.509 3.066 5.952 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.502 3.571 4.043 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.019 3.613 6.020 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.522 4.523 6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.320 2.899 7.002 1.00 0.00 H new ATOM 191 N PHE A 15 -3.075 1.168 3.334 1.00 0.00 N ATOM 192 CA PHE A 15 -2.504 -0.109 2.925 1.00 0.00 C ATOM 193 C PHE A 15 -1.181 0.091 2.193 1.00 0.00 C ATOM 194 O PHE A 15 -0.919 -0.548 1.174 1.00 0.00 O ATOM 195 CB PHE A 15 -3.489 -0.864 2.032 1.00 0.00 C ATOM 196 CG PHE A 15 -4.449 -1.733 2.795 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.003 -2.866 3.456 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.796 -1.414 2.850 1.00 0.00 C ATOM 199 CE1 PHE A 15 -4.885 -3.665 4.160 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.682 -2.209 3.551 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.226 -3.336 4.207 1.00 0.00 C ATOM 0 H PHE A 15 -3.466 1.718 2.569 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.311 -0.697 3.822 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.055 -0.145 1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.930 -1.484 1.331 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.956 -3.128 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.158 -0.534 2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.526 -4.545 4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.730 -1.950 3.586 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.917 -3.959 4.756 1.00 0.00 H new ATOM 211 N TYR A 16 -0.347 0.982 2.722 1.00 0.00 N ATOM 212 CA TYR A 16 0.951 1.265 2.122 1.00 0.00 C ATOM 213 C TYR A 16 2.021 0.340 2.698 1.00 0.00 C ATOM 214 O TYR A 16 2.589 0.615 3.755 1.00 0.00 O ATOM 215 CB TYR A 16 1.331 2.732 2.356 1.00 0.00 C ATOM 216 CG TYR A 16 2.761 3.068 1.990 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.090 3.485 0.707 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.780 2.971 2.930 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.393 3.795 0.370 1.00 0.00 C ATOM 220 CE2 TYR A 16 5.085 3.280 2.601 1.00 0.00 C ATOM 221 CZ TYR A 16 5.387 3.690 1.320 1.00 0.00 C ATOM 222 OH TYR A 16 6.687 3.998 0.987 1.00 0.00 O ATOM 0 H TYR A 16 -0.548 1.520 3.565 1.00 0.00 H new ATOM 0 HA TYR A 16 0.885 1.086 1.049 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.661 3.366 1.776 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.170 2.974 3.406 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.314 3.568 -0.040 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.547 2.649 3.934 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.632 4.118 -0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.865 3.201 3.344 1.00 0.00 H new ATOM 0 HH TYR A 16 7.264 3.873 1.770 1.00 0.00 H new ATOM 232 N THR A 17 2.287 -0.757 1.995 1.00 0.00 N ATOM 233 CA THR A 17 3.286 -1.722 2.438 1.00 0.00 C ATOM 234 C THR A 17 4.292 -2.014 1.328 1.00 0.00 C ATOM 235 O THR A 17 3.918 -2.385 0.215 1.00 0.00 O ATOM 236 CB THR A 17 2.609 -3.019 2.887 1.00 0.00 C ATOM 237 OG1 THR A 17 1.626 -3.422 1.951 1.00 0.00 O ATOM 238 CG2 THR A 17 1.939 -2.905 4.239 1.00 0.00 C ATOM 0 H THR A 17 1.825 -0.999 1.118 1.00 0.00 H new ATOM 0 HA THR A 17 3.823 -1.290 3.283 1.00 0.00 H new ATOM 0 HB THR A 17 3.410 -3.755 2.957 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.977 -3.316 1.042 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.478 -3.858 4.498 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.682 -2.644 4.993 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.173 -2.130 4.201 1.00 0.00 H new ATOM 246 N THR A 18 5.570 -1.841 1.644 1.00 0.00 N ATOM 247 CA THR A 18 6.638 -2.083 0.680 1.00 0.00 C ATOM 248 C THR A 18 7.111 -3.532 0.751 1.00 0.00 C ATOM 249 O THR A 18 6.450 -4.382 1.348 1.00 0.00 O ATOM 250 CB THR A 18 7.812 -1.136 0.943 1.00 0.00 C ATOM 251 OG1 THR A 18 8.624 -1.623 1.997 1.00 0.00 O ATOM 252 CG2 THR A 18 7.381 0.270 1.310 1.00 0.00 C ATOM 0 H THR A 18 5.893 -1.534 2.561 1.00 0.00 H new ATOM 0 HA THR A 18 6.246 -1.895 -0.320 1.00 0.00 H new ATOM 0 HB THR A 18 8.363 -1.096 0.004 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.369 -1.005 2.148 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.263 0.887 1.483 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.794 0.695 0.496 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.776 0.240 2.216 1.00 0.00 H new