USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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= -0.257 X(o=-0.26,f=-0.079) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.0742 (180deg=-1.17!) USER MOD Single : A 19 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.085) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 1.044 -2.403 -0.981 1.00 0.00 N ATOM 167 CA ILE A 10 0.522 -1.180 -0.302 1.00 0.00 C ATOM 168 C ILE A 10 -0.530 -0.503 -1.171 1.00 0.00 C ATOM 169 O ILE A 10 -1.562 -0.067 -0.700 1.00 0.00 O ATOM 170 CB ILE A 10 1.732 -0.264 -0.128 1.00 0.00 C ATOM 171 CG1 ILE A 10 2.816 -0.990 0.670 1.00 0.00 C ATOM 172 CG2 ILE A 10 1.308 0.999 0.623 1.00 0.00 C ATOM 173 CD1 ILE A 10 3.984 -0.034 0.926 1.00 0.00 C ATOM 0 HA ILE A 10 0.050 -1.415 0.652 1.00 0.00 H new ATOM 0 HB ILE A 10 2.125 0.007 -1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.409 -1.347 1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.162 -1.866 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.170 1.654 0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.537 1.519 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.915 0.725 1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.758 -0.549 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.396 0.301 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.631 0.828 1.492 1.00 0.00 H new ATOM 185 N GLY A 11 -0.269 -0.413 -2.435 1.00 0.00 N ATOM 186 CA GLY A 11 -1.242 0.237 -3.357 1.00 0.00 C ATOM 187 C GLY A 11 -2.585 -0.478 -3.258 1.00 0.00 C ATOM 188 O GLY A 11 -3.615 0.051 -3.626 1.00 0.00 O ATOM 0 H GLY A 11 0.581 -0.762 -2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.358 1.290 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.871 0.199 -4.381 1.00 0.00 H new ATOM 192 N LYS A 12 -2.578 -1.677 -2.757 1.00 0.00 N ATOM 193 CA LYS A 12 -3.846 -2.438 -2.619 1.00 0.00 C ATOM 194 C LYS A 12 -4.524 -2.081 -1.297 1.00 0.00 C ATOM 195 O LYS A 12 -5.717 -1.859 -1.240 1.00 0.00 O ATOM 196 CB LYS A 12 -3.424 -3.905 -2.638 1.00 0.00 C ATOM 197 CG LYS A 12 -4.664 -4.789 -2.724 1.00 0.00 C ATOM 198 CD LYS A 12 -5.130 -4.877 -4.179 1.00 0.00 C ATOM 199 CE LYS A 12 -6.154 -6.006 -4.322 1.00 0.00 C ATOM 200 NZ LYS A 12 -7.463 -5.398 -3.948 1.00 0.00 N ATOM 0 H LYS A 12 -1.743 -2.166 -2.435 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.561 -2.214 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.769 -4.095 -3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.856 -4.143 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.440 -5.785 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.459 -4.380 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.572 -3.930 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.278 -5.060 -4.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.176 -6.391 -5.342 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.909 -6.844 -3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.213 -6.115 -4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.416 -5.047 -2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.675 -4.607 -4.590 1.00 0.00 H new ATOM 214 N PHE A 13 -3.770 -2.010 -0.233 1.00 0.00 N ATOM 215 CA PHE A 13 -4.374 -1.653 1.076 1.00 0.00 C ATOM 216 C PHE A 13 -5.111 -0.330 0.941 1.00 0.00 C ATOM 217 O PHE A 13 -6.285 -0.218 1.235 1.00 0.00 O ATOM 218 CB PHE A 13 -3.191 -1.519 2.029 1.00 0.00 C ATOM 219 CG PHE A 13 -3.658 -1.729 3.449 1.00 0.00 C ATOM 220 CD1 PHE A 13 -3.707 -3.021 3.989 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.044 -0.632 4.227 1.00 0.00 C ATOM 222 CE1 PHE A 13 -4.141 -3.214 5.306 1.00 0.00 C ATOM 223 CE2 PHE A 13 -4.477 -0.825 5.544 1.00 0.00 C ATOM 224 CZ PHE A 13 -4.525 -2.115 6.084 1.00 0.00 C ATOM 0 H PHE A 13 -2.765 -2.184 -0.217 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.092 -2.392 1.431 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.423 -2.250 1.776 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.738 -0.533 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.410 -3.868 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.008 0.364 3.811 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.180 -4.210 5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.774 0.022 6.144 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.858 -2.263 7.101 1.00 0.00 H new ATOM 234 N LEU A 14 -4.426 0.665 0.476 1.00 0.00 N ATOM 235 CA LEU A 14 -5.073 1.994 0.289 1.00 0.00 C ATOM 236 C LEU A 14 -6.304 1.828 -0.595 1.00 0.00 C ATOM 237 O LEU A 14 -7.257 2.580 -0.517 1.00 0.00 O ATOM 238 CB LEU A 14 -4.023 2.865 -0.402 1.00 0.00 C ATOM 239 CG LEU A 14 -3.119 3.510 0.649 1.00 0.00 C ATOM 240 CD1 LEU A 14 -1.824 2.706 0.771 1.00 0.00 C ATOM 241 CD2 LEU A 14 -2.790 4.944 0.225 1.00 0.00 C ATOM 0 H LEU A 14 -3.441 0.621 0.214 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.398 2.441 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.428 2.261 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.511 3.636 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.631 3.522 1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.179 3.166 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.057 1.684 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.311 2.694 -0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.146 5.406 0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.278 4.931 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.712 5.518 0.137 1.00 0.00 H new ATOM 253 N HIS A 15 -6.287 0.828 -1.423 1.00 0.00 N ATOM 254 CA HIS A 15 -7.445 0.568 -2.313 1.00 0.00 C ATOM 255 C HIS A 15 -8.598 0.044 -1.477 1.00 0.00 C ATOM 256 O HIS A 15 -9.746 0.392 -1.673 1.00 0.00 O ATOM 257 CB HIS A 15 -6.941 -0.500 -3.278 1.00 0.00 C ATOM 258 CG HIS A 15 -7.562 -0.304 -4.632 1.00 0.00 C ATOM 259 ND1 HIS A 15 -7.977 -1.369 -5.417 1.00 0.00 N ATOM 260 CD2 HIS A 15 -7.833 0.826 -5.360 1.00 0.00 C ATOM 261 CE1 HIS A 15 -8.469 -0.861 -6.561 1.00 0.00 C ATOM 262 NE2 HIS A 15 -8.406 0.473 -6.578 1.00 0.00 N ATOM 0 H HIS A 15 -5.512 0.172 -1.522 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.802 1.453 -2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.855 -0.448 -3.356 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.186 -1.491 -2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.632 1.837 -5.037 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.867 -1.459 -7.368 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.712 1.098 -7.323 1.00 0.00 H new ATOM 270 N SER A 16 -8.283 -0.778 -0.529 1.00 0.00 N ATOM 271 CA SER A 16 -9.337 -1.328 0.365 1.00 0.00 C ATOM 272 C SER A 16 -9.979 -0.182 1.141 1.00 0.00 C ATOM 273 O SER A 16 -11.034 -0.322 1.726 1.00 0.00 O ATOM 274 CB SER A 16 -8.607 -2.285 1.306 1.00 0.00 C ATOM 275 OG SER A 16 -9.386 -3.462 1.477 1.00 0.00 O ATOM 0 H SER A 16 -7.335 -1.098 -0.329 1.00 0.00 H new ATOM 0 HA SER A 16 -10.131 -1.841 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.629 -2.539 0.898 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.436 -1.805 2.270 1.00 0.00 H new ATOM 0 HG SER A 16 -8.919 -4.079 2.079 1.00 0.00 H new ATOM 281 N ALA A 17 -9.350 0.959 1.129 1.00 0.00 N ATOM 282 CA ALA A 17 -9.918 2.133 1.842 1.00 0.00 C ATOM 283 C ALA A 17 -11.037 2.728 1.004 1.00 0.00 C ATOM 284 O ALA A 17 -12.134 2.958 1.474 1.00 0.00 O ATOM 285 CB ALA A 17 -8.761 3.122 1.981 1.00 0.00 C ATOM 0 H ALA A 17 -8.463 1.128 0.654 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.335 1.875 2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.107 4.016 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.955 2.661 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.395 3.395 0.991 1.00 0.00 H new ATOM 291 N LYS A 18 -10.769 2.951 -0.243 1.00 0.00 N ATOM 292 CA LYS A 18 -11.823 3.505 -1.136 1.00 0.00 C ATOM 293 C LYS A 18 -12.910 2.449 -1.321 1.00 0.00 C ATOM 294 O LYS A 18 -14.032 2.742 -1.685 1.00 0.00 O ATOM 295 CB LYS A 18 -11.116 3.810 -2.459 1.00 0.00 C ATOM 296 CG LYS A 18 -11.532 5.199 -2.955 1.00 0.00 C ATOM 297 CD LYS A 18 -10.296 6.095 -3.068 1.00 0.00 C ATOM 298 CE LYS A 18 -10.721 7.565 -3.002 1.00 0.00 C ATOM 299 NZ LYS A 18 -11.895 7.670 -3.913 1.00 0.00 N ATOM 0 H LYS A 18 -9.868 2.776 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.298 4.401 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.035 3.770 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.372 3.055 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.025 5.118 -3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.253 5.641 -2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.597 5.871 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.776 5.898 -4.005 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.984 7.854 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.914 8.224 -3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.982 8.648 -4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.765 7.030 -4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.759 7.405 -3.398 1.00 0.00 H new ATOM 313 N LYS A 19 -12.575 1.219 -1.053 1.00 0.00 N ATOM 314 CA LYS A 19 -13.567 0.115 -1.184 1.00 0.00 C ATOM 315 C LYS A 19 -14.370 -0.012 0.109 1.00 0.00 C ATOM 316 O LYS A 19 -15.434 -0.598 0.145 1.00 0.00 O ATOM 317 CB LYS A 19 -12.729 -1.143 -1.419 1.00 0.00 C ATOM 318 CG LYS A 19 -13.182 -1.833 -2.707 1.00 0.00 C ATOM 319 CD LYS A 19 -12.750 -0.999 -3.913 1.00 0.00 C ATOM 320 CE LYS A 19 -12.469 -1.924 -5.100 1.00 0.00 C ATOM 321 NZ LYS A 19 -13.806 -2.426 -5.522 1.00 0.00 N ATOM 0 H LYS A 19 -11.647 0.928 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.279 0.285 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.673 -0.880 -1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.834 -1.824 -0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.749 -2.832 -2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.265 -1.955 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.531 -0.284 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.858 -0.422 -3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.975 -1.388 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.811 -2.745 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.856 -3.453 -5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.546 -1.954 -4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.951 -2.222 -6.532 1.00 0.00 H new ATOM 335 N PHE A 20 -13.856 0.533 1.171 1.00 0.00 N ATOM 336 CA PHE A 20 -14.566 0.454 2.481 1.00 0.00 C ATOM 337 C PHE A 20 -15.349 1.744 2.741 1.00 0.00 C ATOM 338 O PHE A 20 -16.530 1.709 3.022 1.00 0.00 O ATOM 339 CB PHE A 20 -13.455 0.284 3.518 1.00 0.00 C ATOM 340 CG PHE A 20 -14.019 -0.344 4.769 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.217 -1.729 4.828 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.343 0.457 5.870 1.00 0.00 C ATOM 343 CE1 PHE A 20 -14.738 -2.312 5.989 1.00 0.00 C ATOM 344 CE2 PHE A 20 -14.864 -0.126 7.031 1.00 0.00 C ATOM 345 CZ PHE A 20 -15.062 -1.511 7.090 1.00 0.00 C ATOM 0 H PHE A 20 -12.968 1.034 1.192 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.286 -0.363 2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.659 -0.341 3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.012 1.252 3.753 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.968 -2.347 3.978 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.191 1.525 5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.890 -3.380 6.035 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.113 0.492 7.881 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.465 -1.961 7.985 1.00 0.00 H new