USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.35) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 0.245 -0.940 2.052 1.00 0.00 N ATOM 167 CA ILE A 10 -0.887 -0.855 3.017 1.00 0.00 C ATOM 168 C ILE A 10 -1.758 0.361 2.705 1.00 0.00 C ATOM 169 O ILE A 10 -2.845 0.511 3.227 1.00 0.00 O ATOM 170 CB ILE A 10 -0.231 -0.710 4.388 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.362 -2.061 4.813 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.277 -0.248 5.407 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.731 -2.956 5.407 1.00 0.00 C ATOM 0 HA ILE A 10 -1.536 -1.729 2.969 1.00 0.00 H new ATOM 0 HB ILE A 10 0.568 0.030 4.339 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.818 -2.553 3.954 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.153 -1.905 5.547 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.810 -0.144 6.386 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.687 0.713 5.097 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.079 -0.984 5.464 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.298 -3.911 5.704 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.167 -2.468 6.279 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.507 -3.126 4.661 1.00 0.00 H new ATOM 185 N GLY A 11 -1.291 1.227 1.853 1.00 0.00 N ATOM 186 CA GLY A 11 -2.098 2.429 1.502 1.00 0.00 C ATOM 187 C GLY A 11 -3.372 1.975 0.803 1.00 0.00 C ATOM 188 O GLY A 11 -4.382 2.650 0.813 1.00 0.00 O ATOM 0 H GLY A 11 -0.388 1.156 1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.342 2.996 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.526 3.091 0.852 1.00 0.00 H new ATOM 192 N LYS A 12 -3.325 0.825 0.204 1.00 0.00 N ATOM 193 CA LYS A 12 -4.524 0.290 -0.500 1.00 0.00 C ATOM 194 C LYS A 12 -5.423 -0.452 0.493 1.00 0.00 C ATOM 195 O LYS A 12 -6.633 -0.426 0.387 1.00 0.00 O ATOM 196 CB LYS A 12 -3.966 -0.671 -1.551 1.00 0.00 C ATOM 197 CG LYS A 12 -5.120 -1.392 -2.249 1.00 0.00 C ATOM 198 CD LYS A 12 -5.268 -0.862 -3.677 1.00 0.00 C ATOM 199 CE LYS A 12 -6.398 -1.612 -4.386 1.00 0.00 C ATOM 200 NZ LYS A 12 -5.725 -2.711 -5.137 1.00 0.00 N ATOM 0 H LYS A 12 -2.502 0.224 0.169 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.131 1.075 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.372 -0.122 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.302 -1.396 -1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.934 -2.466 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.046 -1.238 -1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.482 0.207 -3.659 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.333 -0.991 -4.223 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.118 -2.008 -3.670 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.947 -0.953 -5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.438 -3.269 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.050 -2.305 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.217 -3.327 -4.470 1.00 0.00 H new ATOM 214 N PHE A 13 -4.839 -1.106 1.460 1.00 0.00 N ATOM 215 CA PHE A 13 -5.659 -1.843 2.464 1.00 0.00 C ATOM 216 C PHE A 13 -6.748 -0.933 3.010 1.00 0.00 C ATOM 217 O PHE A 13 -7.927 -1.209 2.909 1.00 0.00 O ATOM 218 CB PHE A 13 -4.681 -2.217 3.573 1.00 0.00 C ATOM 219 CG PHE A 13 -5.288 -3.295 4.440 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.216 -2.955 5.432 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.922 -4.633 4.253 1.00 0.00 C ATOM 222 CE1 PHE A 13 -6.779 -3.954 6.236 1.00 0.00 C ATOM 223 CE2 PHE A 13 -5.484 -5.632 5.057 1.00 0.00 C ATOM 224 CZ PHE A 13 -6.413 -5.292 6.049 1.00 0.00 C ATOM 0 H PHE A 13 -3.830 -1.162 1.598 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.149 -2.718 2.038 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.743 -2.568 3.142 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.446 -1.340 4.176 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.498 -1.922 5.577 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.206 -4.895 3.488 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.496 -3.692 7.000 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.201 -6.664 4.913 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.847 -6.062 6.669 1.00 0.00 H new ATOM 234 N LEU A 14 -6.346 0.152 3.584 1.00 0.00 N ATOM 235 CA LEU A 14 -7.335 1.115 4.147 1.00 0.00 C ATOM 236 C LEU A 14 -8.366 1.468 3.084 1.00 0.00 C ATOM 237 O LEU A 14 -9.462 1.903 3.378 1.00 0.00 O ATOM 238 CB LEU A 14 -6.520 2.345 4.542 1.00 0.00 C ATOM 239 CG LEU A 14 -5.940 2.142 5.942 1.00 0.00 C ATOM 240 CD1 LEU A 14 -4.556 2.787 6.018 1.00 0.00 C ATOM 241 CD2 LEU A 14 -6.864 2.791 6.975 1.00 0.00 C ATOM 0 H LEU A 14 -5.369 0.423 3.693 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.877 0.707 5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.717 2.508 3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.150 3.234 4.523 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.855 1.075 6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.142 2.643 7.016 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.898 2.325 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.640 3.854 5.811 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.451 2.647 7.974 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.949 3.858 6.768 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.851 2.331 6.920 1.00 0.00 H new ATOM 253 N HIS A 15 -8.019 1.272 1.848 1.00 0.00 N ATOM 254 CA HIS A 15 -8.964 1.577 0.749 1.00 0.00 C ATOM 255 C HIS A 15 -9.937 0.418 0.585 1.00 0.00 C ATOM 256 O HIS A 15 -11.114 0.598 0.346 1.00 0.00 O ATOM 257 CB HIS A 15 -8.073 1.721 -0.478 1.00 0.00 C ATOM 258 CG HIS A 15 -8.586 2.832 -1.349 1.00 0.00 C ATOM 259 ND1 HIS A 15 -9.934 3.134 -1.446 1.00 0.00 N ATOM 260 CD2 HIS A 15 -7.941 3.726 -2.166 1.00 0.00 C ATOM 261 CE1 HIS A 15 -10.057 4.172 -2.293 1.00 0.00 C ATOM 262 NE2 HIS A 15 -8.871 4.572 -2.761 1.00 0.00 N ATOM 0 H HIS A 15 -7.113 0.910 1.551 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.562 2.471 0.925 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.048 1.930 -0.172 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.055 0.786 -1.038 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.873 3.767 -2.323 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.999 4.626 -2.562 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.687 5.334 -3.414 1.00 0.00 H new ATOM 270 N SER A 16 -9.445 -0.770 0.736 1.00 0.00 N ATOM 271 CA SER A 16 -10.328 -1.963 0.618 1.00 0.00 C ATOM 272 C SER A 16 -11.234 -2.026 1.838 1.00 0.00 C ATOM 273 O SER A 16 -12.330 -2.548 1.796 1.00 0.00 O ATOM 274 CB SER A 16 -9.384 -3.166 0.565 1.00 0.00 C ATOM 275 OG SER A 16 -9.736 -4.091 1.586 1.00 0.00 O ATOM 0 H SER A 16 -8.466 -0.973 0.937 1.00 0.00 H new ATOM 0 HA SER A 16 -10.968 -1.936 -0.264 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.444 -3.646 -0.412 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.353 -2.838 0.696 1.00 0.00 H new ATOM 0 HG SER A 16 -9.132 -4.862 1.551 1.00 0.00 H new ATOM 281 N ALA A 17 -10.784 -1.466 2.918 1.00 0.00 N ATOM 282 CA ALA A 17 -11.614 -1.450 4.150 1.00 0.00 C ATOM 283 C ALA A 17 -12.719 -0.426 3.966 1.00 0.00 C ATOM 284 O ALA A 17 -13.853 -0.626 4.355 1.00 0.00 O ATOM 285 CB ALA A 17 -10.665 -1.030 5.270 1.00 0.00 C ATOM 0 H ALA A 17 -9.873 -1.016 3.003 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.077 -2.411 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.209 -0.996 6.214 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.851 -1.751 5.346 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.257 -0.043 5.050 1.00 0.00 H new ATOM 291 N LYS A 18 -12.390 0.659 3.339 1.00 0.00 N ATOM 292 CA LYS A 18 -13.407 1.707 3.077 1.00 0.00 C ATOM 293 C LYS A 18 -14.446 1.148 2.111 1.00 0.00 C ATOM 294 O LYS A 18 -15.533 1.672 1.970 1.00 0.00 O ATOM 295 CB LYS A 18 -12.632 2.862 2.440 1.00 0.00 C ATOM 296 CG LYS A 18 -13.564 4.057 2.243 1.00 0.00 C ATOM 297 CD LYS A 18 -13.744 4.320 0.747 1.00 0.00 C ATOM 298 CE LYS A 18 -13.555 5.812 0.466 1.00 0.00 C ATOM 299 NZ LYS A 18 -14.876 6.429 0.772 1.00 0.00 N ATOM 0 H LYS A 18 -11.454 0.869 2.993 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.932 2.034 3.975 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.792 3.144 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.217 2.550 1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.530 3.859 2.707 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.150 4.939 2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.022 3.737 0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.736 4.002 0.428 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.767 6.235 1.089 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.268 5.986 -0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.828 7.454 0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.605 6.011 0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.119 6.253 1.768 1.00 0.00 H new ATOM 313 N LYS A 19 -14.111 0.075 1.452 1.00 0.00 N ATOM 314 CA LYS A 19 -15.066 -0.548 0.493 1.00 0.00 C ATOM 315 C LYS A 19 -15.997 -1.513 1.224 1.00 0.00 C ATOM 316 O LYS A 19 -17.196 -1.514 1.028 1.00 0.00 O ATOM 317 CB LYS A 19 -14.187 -1.294 -0.511 1.00 0.00 C ATOM 318 CG LYS A 19 -13.960 -0.412 -1.739 1.00 0.00 C ATOM 319 CD LYS A 19 -12.542 -0.625 -2.271 1.00 0.00 C ATOM 320 CE LYS A 19 -12.508 -0.327 -3.773 1.00 0.00 C ATOM 321 NZ LYS A 19 -11.068 -0.104 -4.098 1.00 0.00 N ATOM 0 H LYS A 19 -13.212 -0.400 1.536 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.703 0.189 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.232 -1.553 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.664 -2.229 -0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.689 -0.654 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.107 0.636 -1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.844 0.026 -1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.223 -1.651 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.917 -1.158 -4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.106 0.552 -4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.969 0.106 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.707 0.697 -3.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.523 -0.959 -3.867 1.00 0.00 H new ATOM 335 N PHE A 20 -15.444 -2.331 2.063 1.00 0.00 N ATOM 336 CA PHE A 20 -16.275 -3.312 2.824 1.00 0.00 C ATOM 337 C PHE A 20 -16.191 -3.026 4.326 1.00 0.00 C ATOM 338 O PHE A 20 -17.168 -2.651 4.945 1.00 0.00 O ATOM 339 CB PHE A 20 -15.668 -4.679 2.501 1.00 0.00 C ATOM 340 CG PHE A 20 -16.620 -5.771 2.927 1.00 0.00 C ATOM 341 CD1 PHE A 20 -16.862 -5.999 4.288 1.00 0.00 C ATOM 342 CD2 PHE A 20 -17.262 -6.557 1.962 1.00 0.00 C ATOM 343 CE1 PHE A 20 -17.745 -7.011 4.682 1.00 0.00 C ATOM 344 CE2 PHE A 20 -18.146 -7.569 2.357 1.00 0.00 C ATOM 345 CZ PHE A 20 -18.387 -7.796 3.717 1.00 0.00 C ATOM 0 H PHE A 20 -14.444 -2.368 2.261 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.329 -3.260 2.552 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.467 -4.755 1.432 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.713 -4.794 3.014 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.367 -5.394 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.075 -6.383 0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.931 -7.186 5.731 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -18.642 -8.174 1.612 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.068 -8.577 4.022 1.00 0.00 H new