USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -3.517 1.135 -0.475 1.00 0.00 N ATOM 210 CA LYS A 13 -2.736 1.564 0.672 1.00 0.00 C ATOM 211 C LYS A 13 -1.752 0.458 1.058 1.00 0.00 C ATOM 212 O LYS A 13 -0.616 0.737 1.440 1.00 0.00 O ATOM 213 CB LYS A 13 -3.656 1.995 1.817 1.00 0.00 C ATOM 214 CG LYS A 13 -4.452 3.246 1.439 1.00 0.00 C ATOM 215 CD LYS A 13 -3.627 4.513 1.672 1.00 0.00 C ATOM 216 CE LYS A 13 -4.450 5.766 1.373 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.639 6.985 1.595 1.00 0.00 N ATOM 0 HA LYS A 13 -2.144 2.444 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.341 1.184 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.063 2.193 2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.750 3.189 0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.368 3.291 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.279 4.540 2.705 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.741 4.496 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.802 5.739 0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.333 5.789 2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.213 7.827 1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.324 7.017 2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.809 6.969 0.968 1.00 0.00 H new ATOM 231 N ALA A 14 -2.224 -0.775 0.944 1.00 0.00 N ATOM 232 CA ALA A 14 -1.387 -1.926 1.236 1.00 0.00 C ATOM 233 C ALA A 14 -0.217 -1.963 0.252 1.00 0.00 C ATOM 234 O ALA A 14 0.907 -2.294 0.629 1.00 0.00 O ATOM 235 CB ALA A 14 -2.234 -3.200 1.184 1.00 0.00 C ATOM 0 H ALA A 14 -3.175 -1.002 0.654 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.970 -1.853 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.606 -4.064 1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.033 -3.136 1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.667 -3.309 0.189 1.00 0.00 H new ATOM 241 N ILE A 15 -0.520 -1.622 -0.992 1.00 0.00 N ATOM 242 CA ILE A 15 0.486 -1.641 -2.040 1.00 0.00 C ATOM 243 C ILE A 15 1.462 -0.484 -1.826 1.00 0.00 C ATOM 244 O ILE A 15 2.675 -0.660 -1.937 1.00 0.00 O ATOM 245 CB ILE A 15 -0.177 -1.639 -3.419 1.00 0.00 C ATOM 246 CG1 ILE A 15 -0.987 -2.917 -3.641 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.857 -1.417 -4.525 1.00 0.00 C ATOM 248 CD1 ILE A 15 -1.988 -2.742 -4.785 1.00 0.00 C ATOM 0 H ILE A 15 -1.449 -1.331 -1.298 1.00 0.00 H new ATOM 0 HA ILE A 15 1.068 -2.562 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.876 -0.804 -3.459 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.313 -3.744 -3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.518 -3.179 -2.726 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.359 -1.420 -5.495 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.351 -0.457 -4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.599 -2.215 -4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.550 -3.666 -4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.675 -1.931 -4.546 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.452 -2.505 -5.704 1.00 0.00 H new ATOM 260 N SER A 16 0.898 0.676 -1.521 1.00 0.00 N ATOM 261 CA SER A 16 1.705 1.863 -1.293 1.00 0.00 C ATOM 262 C SER A 16 2.692 1.613 -0.152 1.00 0.00 C ATOM 263 O SER A 16 3.861 1.985 -0.244 1.00 0.00 O ATOM 264 CB SER A 16 0.824 3.074 -0.976 1.00 0.00 C ATOM 265 OG SER A 16 1.596 4.250 -0.749 1.00 0.00 O ATOM 0 H SER A 16 -0.108 0.819 -1.427 1.00 0.00 H new ATOM 0 HA SER A 16 2.261 2.080 -2.205 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.134 3.247 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.219 2.862 -0.095 1.00 0.00 H new ATOM 0 HG SER A 16 0.998 5.001 -0.551 1.00 0.00 H new ATOM 271 N TYR A 17 2.187 0.983 0.899 1.00 0.00 N ATOM 272 CA TYR A 17 3.002 0.706 2.069 1.00 0.00 C ATOM 273 C TYR A 17 4.071 -0.344 1.758 1.00 0.00 C ATOM 274 O TYR A 17 5.180 -0.280 2.284 1.00 0.00 O ATOM 275 CB TYR A 17 2.047 0.147 3.127 1.00 0.00 C ATOM 276 CG TYR A 17 2.729 -0.231 4.443 1.00 0.00 C ATOM 277 CD1 TYR A 17 2.975 0.736 5.395 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.096 -1.540 4.677 1.00 0.00 C ATOM 279 CE1 TYR A 17 3.616 0.380 6.634 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.737 -1.897 5.917 1.00 0.00 C ATOM 281 CZ TYR A 17 3.965 -0.919 6.834 1.00 0.00 C ATOM 282 OH TYR A 17 4.571 -1.255 8.004 1.00 0.00 O ATOM 0 H TYR A 17 1.223 0.657 0.964 1.00 0.00 H new ATOM 0 HA TYR A 17 3.513 1.609 2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.273 0.887 3.330 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.548 -0.733 2.722 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.687 1.760 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.903 -2.297 3.931 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.815 1.128 7.388 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.030 -2.918 6.114 1.00 0.00 H new ATOM 0 HH TYR A 17 4.762 -2.216 8.009 1.00 0.00 H new ATOM 292 N ALA A 18 3.697 -1.287 0.905 1.00 0.00 N ATOM 293 CA ALA A 18 4.611 -2.344 0.510 1.00 0.00 C ATOM 294 C ALA A 18 5.778 -1.738 -0.274 1.00 0.00 C ATOM 295 O ALA A 18 6.923 -2.153 -0.110 1.00 0.00 O ATOM 296 CB ALA A 18 3.854 -3.401 -0.296 1.00 0.00 C ATOM 0 H ALA A 18 2.773 -1.340 0.477 1.00 0.00 H new ATOM 0 HA ALA A 18 5.025 -2.839 1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.541 -4.194 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.056 -3.822 0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.425 -2.941 -1.186 1.00 0.00 H new ATOM 302 N VAL A 19 5.444 -0.764 -1.108 1.00 0.00 N ATOM 303 CA VAL A 19 6.437 -0.146 -1.972 1.00 0.00 C ATOM 304 C VAL A 19 7.324 0.782 -1.138 1.00 0.00 C ATOM 305 O VAL A 19 8.530 0.862 -1.364 1.00 0.00 O ATOM 306 CB VAL A 19 5.747 0.571 -3.134 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.720 1.502 -3.859 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.122 -0.434 -4.104 1.00 0.00 C ATOM 0 H VAL A 19 4.501 -0.388 -1.204 1.00 0.00 H new ATOM 0 HA VAL A 19 7.084 -0.904 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 19 4.944 1.182 -2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.204 1.999 -4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.096 2.250 -3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.554 0.921 -4.253 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.638 0.101 -4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.900 -1.083 -4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.383 -1.037 -3.577 1.00 0.00 H new ATOM 318 N LYS A 20 6.691 1.461 -0.192 1.00 0.00 N ATOM 319 CA LYS A 20 7.404 2.391 0.666 1.00 0.00 C ATOM 320 C LYS A 20 8.298 1.608 1.629 1.00 0.00 C ATOM 321 O LYS A 20 9.377 2.071 1.996 1.00 0.00 O ATOM 322 CB LYS A 20 6.424 3.333 1.366 1.00 0.00 C ATOM 323 CG LYS A 20 5.857 4.364 0.385 1.00 0.00 C ATOM 324 CD LYS A 20 6.831 5.527 0.191 1.00 0.00 C ATOM 325 CE LYS A 20 6.182 6.655 -0.615 1.00 0.00 C ATOM 326 NZ LYS A 20 5.398 7.542 0.274 1.00 0.00 N ATOM 0 H LYS A 20 5.692 1.385 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 20 8.057 3.031 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.609 2.756 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.929 3.845 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.658 3.887 -0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.904 4.741 0.757 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.150 5.906 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.726 5.175 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.951 7.232 -1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.533 6.234 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.964 8.302 -0.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.652 6.991 0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.026 7.958 0.991 1.00 0.00 H new ATOM 340 N LYS A 21 7.817 0.435 2.011 1.00 0.00 N ATOM 341 CA LYS A 21 8.562 -0.421 2.919 1.00 0.00 C ATOM 342 C LYS A 21 9.756 -1.025 2.178 1.00 0.00 C ATOM 343 O LYS A 21 10.705 -1.498 2.803 1.00 0.00 O ATOM 344 CB LYS A 21 7.639 -1.464 3.551 1.00 0.00 C ATOM 345 CG LYS A 21 8.400 -2.335 4.553 1.00 0.00 C ATOM 346 CD LYS A 21 7.439 -3.207 5.364 1.00 0.00 C ATOM 347 CE LYS A 21 8.203 -4.100 6.343 1.00 0.00 C ATOM 348 NZ LYS A 21 8.787 -5.263 5.638 1.00 0.00 N ATOM 0 H LYS A 21 6.920 0.056 1.708 1.00 0.00 H new ATOM 0 HA LYS A 21 8.962 0.161 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.811 -0.965 4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.207 -2.092 2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.111 -2.968 4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.977 -1.701 5.226 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.742 -2.573 5.912 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.846 -3.825 4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.994 -3.526 6.827 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.532 -4.444 7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.302 -5.858 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.027 -5.819 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.443 -4.930 4.903 1.00 0.00 H new ATOM 362 N ALA A 22 9.672 -0.991 0.856 1.00 0.00 N ATOM 363 CA ALA A 22 10.663 -1.654 0.025 1.00 0.00 C ATOM 364 C ALA A 22 11.076 -0.717 -1.111 1.00 0.00 C ATOM 365 O ALA A 22 11.249 -1.153 -2.249 1.00 0.00 O ATOM 366 CB ALA A 22 10.097 -2.979 -0.488 1.00 0.00 C ATOM 0 H ALA A 22 8.933 -0.514 0.340 1.00 0.00 H new ATOM 0 HA ALA A 22 11.557 -1.886 0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.841 -3.475 -1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.846 -3.619 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.200 -2.788 -1.077 1.00 0.00 H new