USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= -0.0107 (180deg=-0.164) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 16 THR OG1 : rot -140:sc= -0.585 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.917 -6.984 -4.388 1.00 34.41 N ATOM 83 CA ARG A 5 5.376 -7.622 -5.582 1.00 65.15 C ATOM 84 C ARG A 5 6.213 -7.273 -6.810 1.00 75.13 C ATOM 85 O ARG A 5 6.269 -8.038 -7.774 1.00 13.15 O ATOM 86 CB ARG A 5 3.924 -7.194 -5.803 1.00 23.14 C ATOM 87 CG ARG A 5 3.271 -7.853 -7.006 1.00 71.13 C ATOM 88 CD ARG A 5 3.138 -9.356 -6.815 1.00 2.10 C ATOM 89 NE ARG A 5 2.450 -9.691 -5.571 1.00 55.44 N ATOM 90 CZ ARG A 5 1.132 -9.618 -5.419 1.00 30.45 C ATOM 91 NH1 ARG A 5 0.365 -9.226 -6.426 1.00 51.22 N ATOM 92 NH2 ARG A 5 0.579 -9.940 -4.256 1.00 1.31 N ATOM 0 HA ARG A 5 5.410 -8.701 -5.434 1.00 65.15 H new ATOM 0 HB2 ARG A 5 3.345 -7.431 -4.911 1.00 23.14 H new ATOM 0 HB3 ARG A 5 3.888 -6.112 -5.928 1.00 23.14 H new ATOM 0 HG2 ARG A 5 2.285 -7.418 -7.170 1.00 71.13 H new ATOM 0 HG3 ARG A 5 3.862 -7.650 -7.899 1.00 71.13 H new ATOM 0 HD2 ARG A 5 2.592 -9.781 -7.657 1.00 2.10 H new ATOM 0 HD3 ARG A 5 4.129 -9.810 -6.815 1.00 2.10 H new ATOM 0 HE ARG A 5 3.011 -9.997 -4.776 1.00 55.44 H new ATOM 0 HH11 ARG A 5 0.786 -8.979 -7.322 1.00 51.22 H new ATOM 0 HH12 ARG A 5 -0.646 -9.171 -6.305 1.00 51.22 H new ATOM 0 HH21 ARG A 5 1.166 -10.243 -3.479 1.00 1.31 H new ATOM 0 HH22 ARG A 5 -0.433 -9.884 -4.139 1.00 1.31 H new ATOM 106 N TYR A 6 6.860 -6.114 -6.769 1.00 14.23 N ATOM 107 CA TYR A 6 7.690 -5.662 -7.879 1.00 2.14 C ATOM 108 C TYR A 6 8.817 -6.653 -8.155 1.00 11.13 C ATOM 109 O TYR A 6 9.316 -6.747 -9.277 1.00 4.33 O ATOM 110 CB TYR A 6 8.274 -4.280 -7.577 1.00 74.40 C ATOM 111 CG TYR A 6 7.384 -3.139 -8.015 1.00 10.24 C ATOM 112 CD1 TYR A 6 6.046 -3.092 -7.641 1.00 25.03 C ATOM 113 CD2 TYR A 6 7.880 -2.108 -8.802 1.00 43.34 C ATOM 114 CE1 TYR A 6 5.230 -2.051 -8.039 1.00 34.44 C ATOM 115 CE2 TYR A 6 7.071 -1.062 -9.204 1.00 22.44 C ATOM 116 CZ TYR A 6 5.747 -1.039 -8.819 1.00 53.25 C ATOM 117 OH TYR A 6 4.937 0.000 -9.218 1.00 61.03 O ATOM 0 H TYR A 6 6.826 -5.470 -5.979 1.00 14.23 H new ATOM 0 HA TYR A 6 7.061 -5.598 -8.767 1.00 2.14 H new ATOM 0 HB2 TYR A 6 8.456 -4.198 -6.505 1.00 74.40 H new ATOM 0 HB3 TYR A 6 9.241 -4.187 -8.072 1.00 74.40 H new ATOM 0 HD1 TYR A 6 5.638 -3.883 -7.029 1.00 25.03 H new ATOM 0 HD2 TYR A 6 8.916 -2.124 -9.105 1.00 43.34 H new ATOM 0 HE1 TYR A 6 4.192 -2.030 -7.741 1.00 34.44 H new ATOM 0 HE2 TYR A 6 7.473 -0.268 -9.816 1.00 22.44 H new ATOM 0 HH TYR A 6 5.456 0.629 -9.761 1.00 61.03 H new ATOM 127 N LEU A 7 9.212 -7.391 -7.124 1.00 20.35 N ATOM 128 CA LEU A 7 10.280 -8.377 -7.253 1.00 35.11 C ATOM 129 C LEU A 7 9.780 -9.631 -7.964 1.00 51.52 C ATOM 130 O LEU A 7 10.556 -10.352 -8.590 1.00 22.52 O ATOM 131 CB LEU A 7 10.831 -8.745 -5.874 1.00 52.22 C ATOM 132 CG LEU A 7 11.915 -7.822 -5.317 1.00 43.01 C ATOM 133 CD1 LEU A 7 13.122 -7.797 -6.242 1.00 61.21 C ATOM 134 CD2 LEU A 7 11.367 -6.417 -5.114 1.00 44.24 C ATOM 0 H LEU A 7 8.809 -7.326 -6.189 1.00 20.35 H new ATOM 0 HA LEU A 7 11.078 -7.936 -7.850 1.00 35.11 H new ATOM 0 HB2 LEU A 7 10.002 -8.766 -5.167 1.00 52.22 H new ATOM 0 HB3 LEU A 7 11.234 -9.757 -5.924 1.00 52.22 H new ATOM 0 HG LEU A 7 12.233 -8.210 -4.349 1.00 43.01 H new ATOM 0 HD11 LEU A 7 13.883 -7.135 -5.829 1.00 61.21 H new ATOM 0 HD12 LEU A 7 13.529 -8.804 -6.336 1.00 61.21 H new ATOM 0 HD13 LEU A 7 12.820 -7.435 -7.225 1.00 61.21 H new ATOM 0 HD21 LEU A 7 12.152 -5.774 -4.717 1.00 44.24 H new ATOM 0 HD22 LEU A 7 11.021 -6.020 -6.068 1.00 44.24 H new ATOM 0 HD23 LEU A 7 10.535 -6.449 -4.411 1.00 44.24 H new ATOM 146 N SER A 8 8.478 -9.882 -7.865 1.00 44.34 N ATOM 147 CA SER A 8 7.875 -11.049 -8.498 1.00 51.20 C ATOM 148 C SER A 8 7.478 -10.741 -9.939 1.00 34.34 C ATOM 149 O SER A 8 7.793 -11.498 -10.857 1.00 34.42 O ATOM 150 CB SER A 8 6.649 -11.508 -7.706 1.00 2.11 C ATOM 151 OG SER A 8 6.885 -11.430 -6.311 1.00 0.12 O ATOM 0 H SER A 8 7.821 -9.293 -7.353 1.00 44.34 H new ATOM 0 HA SER A 8 8.614 -11.850 -8.507 1.00 51.20 H new ATOM 0 HB2 SER A 8 5.790 -10.890 -7.968 1.00 2.11 H new ATOM 0 HB3 SER A 8 6.399 -12.533 -7.979 1.00 2.11 H new ATOM 0 HG SER A 8 6.086 -11.727 -5.827 1.00 0.12 H new ATOM 157 N VAL A 9 6.783 -9.624 -10.129 1.00 2.23 N ATOM 158 CA VAL A 9 6.343 -9.214 -11.457 1.00 11.12 C ATOM 159 C VAL A 9 7.521 -9.112 -12.419 1.00 72.33 C ATOM 160 O VAL A 9 7.358 -9.240 -13.633 1.00 34.41 O ATOM 161 CB VAL A 9 5.612 -7.859 -11.412 1.00 50.14 C ATOM 162 CG1 VAL A 9 4.443 -7.914 -10.441 1.00 21.03 C ATOM 163 CG2 VAL A 9 6.577 -6.745 -11.035 1.00 64.42 C ATOM 0 H VAL A 9 6.513 -8.987 -9.380 1.00 2.23 H new ATOM 0 HA VAL A 9 5.653 -9.979 -11.812 1.00 11.12 H new ATOM 0 HB VAL A 9 5.218 -7.646 -12.406 1.00 50.14 H new ATOM 0 HG11 VAL A 9 3.939 -6.948 -10.423 1.00 21.03 H new ATOM 0 HG12 VAL A 9 3.740 -8.684 -10.761 1.00 21.03 H new ATOM 0 HG13 VAL A 9 4.810 -8.150 -9.442 1.00 21.03 H new ATOM 0 HG21 VAL A 9 6.043 -5.795 -11.008 1.00 64.42 H new ATOM 0 HG22 VAL A 9 7.003 -6.950 -10.053 1.00 64.42 H new ATOM 0 HG23 VAL A 9 7.377 -6.691 -11.774 1.00 64.42 H new ATOM 173 N PHE A 10 8.709 -8.882 -11.870 1.00 14.32 N ATOM 174 CA PHE A 10 9.915 -8.762 -12.680 1.00 24.34 C ATOM 175 C PHE A 10 10.197 -10.061 -13.430 1.00 43.53 C ATOM 176 O PHE A 10 10.783 -10.050 -14.513 1.00 62.01 O ATOM 177 CB PHE A 10 11.113 -8.399 -11.799 1.00 35.24 C ATOM 178 CG PHE A 10 12.409 -8.319 -12.552 1.00 41.14 C ATOM 179 CD1 PHE A 10 12.526 -7.512 -13.672 1.00 52.34 C ATOM 180 CD2 PHE A 10 13.511 -9.051 -12.141 1.00 63.12 C ATOM 181 CE1 PHE A 10 13.718 -7.435 -14.368 1.00 74.13 C ATOM 182 CE2 PHE A 10 14.706 -8.978 -12.833 1.00 33.33 C ATOM 183 CZ PHE A 10 14.809 -8.170 -13.948 1.00 73.33 C ATOM 0 H PHE A 10 8.862 -8.775 -10.867 1.00 14.32 H new ATOM 0 HA PHE A 10 9.755 -7.968 -13.410 1.00 24.34 H new ATOM 0 HB2 PHE A 10 10.922 -7.440 -11.318 1.00 35.24 H new ATOM 0 HB3 PHE A 10 11.208 -9.141 -11.006 1.00 35.24 H new ATOM 0 HD1 PHE A 10 11.676 -6.936 -14.005 1.00 52.34 H new ATOM 0 HD2 PHE A 10 13.436 -9.686 -11.270 1.00 63.12 H new ATOM 0 HE1 PHE A 10 13.796 -6.801 -15.239 1.00 74.13 H new ATOM 0 HE2 PHE A 10 15.558 -9.553 -12.502 1.00 33.33 H new ATOM 0 HZ PHE A 10 15.741 -8.113 -14.491 1.00 73.33 H new ATOM 193 N PHE A 11 9.776 -11.178 -12.847 1.00 3.22 N ATOM 194 CA PHE A 11 9.984 -12.485 -13.459 1.00 22.04 C ATOM 195 C PHE A 11 8.833 -12.836 -14.396 1.00 75.10 C ATOM 196 O PHE A 11 9.027 -13.501 -15.414 1.00 1.02 O ATOM 197 CB PHE A 11 10.124 -13.560 -12.379 1.00 61.42 C ATOM 198 CG PHE A 11 11.358 -13.407 -11.537 1.00 63.51 C ATOM 199 CD1 PHE A 11 11.423 -12.439 -10.548 1.00 34.41 C ATOM 200 CD2 PHE A 11 12.455 -14.231 -11.735 1.00 34.50 C ATOM 201 CE1 PHE A 11 12.557 -12.296 -9.771 1.00 33.21 C ATOM 202 CE2 PHE A 11 13.591 -14.093 -10.961 1.00 21.32 C ATOM 203 CZ PHE A 11 13.643 -13.124 -9.978 1.00 53.34 C ATOM 0 H PHE A 11 9.289 -11.204 -11.951 1.00 3.22 H new ATOM 0 HA PHE A 11 10.904 -12.444 -14.042 1.00 22.04 H new ATOM 0 HB2 PHE A 11 9.247 -13.531 -11.733 1.00 61.42 H new ATOM 0 HB3 PHE A 11 10.137 -14.541 -12.854 1.00 61.42 H new ATOM 0 HD1 PHE A 11 10.577 -11.788 -10.382 1.00 34.41 H new ATOM 0 HD2 PHE A 11 12.421 -14.989 -12.503 1.00 34.50 H new ATOM 0 HE1 PHE A 11 12.594 -11.538 -9.003 1.00 33.21 H new ATOM 0 HE2 PHE A 11 14.438 -14.743 -11.124 1.00 21.32 H new ATOM 0 HZ PHE A 11 14.531 -13.014 -9.373 1.00 53.34 H new ATOM 213 N ARG A 12 7.633 -12.385 -14.045 1.00 11.04 N ATOM 214 CA ARG A 12 6.449 -12.652 -14.853 1.00 22.54 C ATOM 215 C ARG A 12 6.430 -11.771 -16.098 1.00 2.54 C ATOM 216 O ARG A 12 5.830 -12.124 -17.113 1.00 41.31 O ATOM 217 CB ARG A 12 5.181 -12.419 -14.030 1.00 33.20 C ATOM 218 CG ARG A 12 5.111 -13.261 -12.766 1.00 51.03 C ATOM 219 CD ARG A 12 4.475 -14.616 -13.034 1.00 63.21 C ATOM 220 NE ARG A 12 3.867 -15.182 -11.833 1.00 61.51 N ATOM 221 CZ ARG A 12 3.435 -16.436 -11.749 1.00 53.32 C ATOM 222 NH1 ARG A 12 3.543 -17.249 -12.791 1.00 24.04 N ATOM 223 NH2 ARG A 12 2.893 -16.878 -10.622 1.00 14.33 N ATOM 0 H ARG A 12 7.455 -11.833 -13.206 1.00 11.04 H new ATOM 0 HA ARG A 12 6.483 -13.695 -15.168 1.00 22.54 H new ATOM 0 HB2 ARG A 12 5.123 -11.365 -13.758 1.00 33.20 H new ATOM 0 HB3 ARG A 12 4.311 -12.636 -14.650 1.00 33.20 H new ATOM 0 HG2 ARG A 12 6.115 -13.402 -12.365 1.00 51.03 H new ATOM 0 HG3 ARG A 12 4.536 -12.732 -12.006 1.00 51.03 H new ATOM 0 HD2 ARG A 12 3.717 -14.513 -13.810 1.00 63.21 H new ATOM 0 HD3 ARG A 12 5.231 -15.302 -13.416 1.00 63.21 H new ATOM 0 HE ARG A 12 3.769 -14.582 -11.014 1.00 61.51 H new ATOM 0 HH11 ARG A 12 3.958 -16.912 -13.660 1.00 24.04 H new ATOM 0 HH12 ARG A 12 3.211 -18.211 -12.724 1.00 24.04 H new ATOM 0 HH21 ARG A 12 2.807 -16.255 -9.819 1.00 14.33 H new ATOM 0 HH22 ARG A 12 2.562 -17.841 -10.559 1.00 14.33 H new ATOM 237 N LYS A 13 7.091 -10.621 -16.012 1.00 14.20 N ATOM 238 CA LYS A 13 7.151 -9.687 -17.131 1.00 22.54 C ATOM 239 C LYS A 13 8.266 -10.070 -18.099 1.00 21.13 C ATOM 240 O LYS A 13 8.189 -9.785 -19.294 1.00 40.32 O ATOM 241 CB LYS A 13 7.371 -8.262 -16.620 1.00 43.55 C ATOM 242 CG LYS A 13 7.222 -7.201 -17.697 1.00 51.50 C ATOM 243 CD LYS A 13 6.267 -6.100 -17.267 1.00 13.04 C ATOM 244 CE LYS A 13 6.954 -5.087 -16.364 1.00 42.21 C ATOM 245 NZ LYS A 13 7.911 -4.231 -17.119 1.00 31.01 N ATOM 0 H LYS A 13 7.593 -10.313 -15.179 1.00 14.20 H new ATOM 0 HA LYS A 13 6.201 -9.733 -17.663 1.00 22.54 H new ATOM 0 HB2 LYS A 13 6.660 -8.058 -15.820 1.00 43.55 H new ATOM 0 HB3 LYS A 13 8.368 -8.190 -16.186 1.00 43.55 H new ATOM 0 HG2 LYS A 13 8.198 -6.770 -17.922 1.00 51.50 H new ATOM 0 HG3 LYS A 13 6.858 -7.662 -18.615 1.00 51.50 H new ATOM 0 HD2 LYS A 13 5.872 -5.594 -18.148 1.00 13.04 H new ATOM 0 HD3 LYS A 13 5.417 -6.538 -16.744 1.00 13.04 H new ATOM 0 HE2 LYS A 13 6.203 -4.458 -15.886 1.00 42.21 H new ATOM 0 HE3 LYS A 13 7.484 -5.610 -15.568 1.00 42.21 H new ATOM 0 HZ1 LYS A 13 8.139 -3.386 -16.557 1.00 31.01 H new ATOM 0 HZ2 LYS A 13 8.782 -4.767 -17.308 1.00 31.01 H new ATOM 0 HZ3 LYS A 13 7.481 -3.941 -18.020 1.00 31.01 H new ATOM 259 N HIS A 14 9.301 -10.719 -17.575 1.00 45.03 N ATOM 260 CA HIS A 14 10.432 -11.143 -18.394 1.00 55.24 C ATOM 261 C HIS A 14 10.257 -12.587 -18.855 1.00 43.21 C ATOM 262 O HIS A 14 10.171 -12.860 -20.053 1.00 3.03 O ATOM 263 CB HIS A 14 11.738 -10.999 -17.613 1.00 14.34 C ATOM 264 CG HIS A 14 12.384 -9.657 -17.769 1.00 43.21 C ATOM 265 ND1 HIS A 14 13.645 -9.486 -18.300 1.00 63.54 N ATOM 266 CD2 HIS A 14 11.936 -8.417 -17.462 1.00 5.00 C ATOM 267 CE1 HIS A 14 13.946 -8.200 -18.312 1.00 32.13 C ATOM 268 NE2 HIS A 14 12.925 -7.529 -17.809 1.00 23.45 N ATOM 0 H HIS A 14 9.380 -10.963 -16.588 1.00 45.03 H new ATOM 0 HA HIS A 14 10.472 -10.501 -19.274 1.00 55.24 H new ATOM 0 HB2 HIS A 14 11.541 -11.178 -16.556 1.00 14.34 H new ATOM 0 HB3 HIS A 14 12.435 -11.769 -17.942 1.00 14.34 H new ATOM 0 HD2 HIS A 14 10.979 -8.172 -17.026 1.00 5.00 H new ATOM 0 HE1 HIS A 14 14.869 -7.770 -18.672 1.00 32.13 H new ATOM 0 HE2 HIS A 14 12.879 -6.516 -17.697 1.00 23.45 H new ATOM 276 N ILE A 15 10.207 -13.506 -17.897 1.00 71.32 N ATOM 277 CA ILE A 15 10.043 -14.921 -18.205 1.00 72.54 C ATOM 278 C ILE A 15 8.627 -15.218 -18.687 1.00 71.54 C ATOM 279 O ILE A 15 8.424 -15.672 -19.814 1.00 65.13 O ATOM 280 CB ILE A 15 10.352 -15.804 -16.981 1.00 40.35 C ATOM 281 CG1 ILE A 15 11.762 -15.516 -16.461 1.00 71.02 C ATOM 282 CG2 ILE A 15 10.203 -17.275 -17.338 1.00 61.21 C ATOM 283 CD1 ILE A 15 11.798 -14.495 -15.345 1.00 74.43 C ATOM 0 H ILE A 15 10.278 -13.296 -16.901 1.00 71.32 H new ATOM 0 HA ILE A 15 10.752 -15.155 -18.999 1.00 72.54 H new ATOM 0 HB ILE A 15 9.639 -15.568 -16.191 1.00 40.35 H new ATOM 0 HG12 ILE A 15 12.207 -16.446 -16.106 1.00 71.02 H new ATOM 0 HG13 ILE A 15 12.380 -15.162 -17.286 1.00 71.02 H new ATOM 0 HG21 ILE A 15 10.425 -17.886 -16.463 1.00 61.21 H new ATOM 0 HG22 ILE A 15 9.182 -17.468 -17.666 1.00 61.21 H new ATOM 0 HG23 ILE A 15 10.896 -17.527 -18.141 1.00 61.21 H new ATOM 0 HD11 ILE A 15 12.829 -14.341 -15.026 1.00 74.43 H new ATOM 0 HD12 ILE A 15 11.383 -13.552 -15.701 1.00 74.43 H new ATOM 0 HD13 ILE A 15 11.208 -14.856 -14.503 1.00 74.43 H new ATOM 295 N THR A 16 7.648 -14.958 -17.827 1.00 14.12 N ATOM 296 CA THR A 16 6.250 -15.196 -18.164 1.00 60.32 C ATOM 297 C THR A 16 5.713 -14.107 -19.086 1.00 23.13 C ATOM 298 O THR A 16 4.844 -14.359 -19.921 1.00 1.32 O ATOM 299 CB THR A 16 5.371 -15.264 -16.901 1.00 52.42 C ATOM 300 OG1 THR A 16 6.104 -15.860 -15.825 1.00 52.32 O ATOM 301 CG2 THR A 16 4.105 -16.066 -17.165 1.00 3.41 C ATOM 0 H THR A 16 7.798 -14.582 -16.891 1.00 14.12 H new ATOM 0 HA THR A 16 6.208 -16.156 -18.678 1.00 60.32 H new ATOM 0 HB THR A 16 5.088 -14.248 -16.627 1.00 52.42 H new ATOM 0 HG1 THR A 16 5.514 -16.457 -15.319 1.00 52.32 H new ATOM 0 HG21 THR A 16 3.500 -16.100 -16.259 1.00 3.41 H new ATOM 0 HG22 THR A 16 3.535 -15.593 -17.964 1.00 3.41 H new ATOM 0 HG23 THR A 16 4.372 -17.080 -17.461 1.00 3.41 H new