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 -3.444 2.646 0.342 1.00 0.00 N ATOM 210 CA LYS A 13 -2.223 2.893 1.089 1.00 0.00 C ATOM 211 C LYS A 13 -1.484 1.570 1.305 1.00 0.00 C ATOM 212 O LYS A 13 -0.257 1.546 1.386 1.00 0.00 O ATOM 213 CB LYS A 13 -2.531 3.643 2.387 1.00 0.00 C ATOM 214 CG LYS A 13 -2.859 5.111 2.107 1.00 0.00 C ATOM 215 CD LYS A 13 -1.583 5.947 1.997 1.00 0.00 C ATOM 216 CE LYS A 13 -1.912 7.424 1.775 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.670 8.221 1.665 1.00 0.00 N ATOM 0 HA LYS A 13 -1.556 3.542 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.371 3.169 2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.676 3.580 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.430 5.190 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.488 5.505 2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.991 5.835 2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.973 5.579 1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.506 7.538 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.518 7.796 2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.912 9.221 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.118 8.126 2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.106 7.876 0.862 1.00 0.00 H new ATOM 231 N ALA A 14 -2.263 0.502 1.390 1.00 0.00 N ATOM 232 CA ALA A 14 -1.695 -0.829 1.521 1.00 0.00 C ATOM 233 C ALA A 14 -0.898 -1.165 0.259 1.00 0.00 C ATOM 234 O ALA A 14 0.197 -1.719 0.342 1.00 0.00 O ATOM 235 CB ALA A 14 -2.814 -1.837 1.789 1.00 0.00 C ATOM 0 H ALA A 14 -3.282 0.531 1.371 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.008 -0.872 2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.388 -2.836 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.331 -1.570 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.521 -1.824 0.960 1.00 0.00 H new ATOM 241 N ILE A 15 -1.478 -0.815 -0.879 1.00 0.00 N ATOM 242 CA ILE A 15 -0.839 -1.082 -2.157 1.00 0.00 C ATOM 243 C ILE A 15 0.403 -0.199 -2.295 1.00 0.00 C ATOM 244 O ILE A 15 1.454 -0.665 -2.733 1.00 0.00 O ATOM 245 CB ILE A 15 -1.841 -0.915 -3.301 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.910 -2.009 -3.258 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.126 -0.866 -4.653 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.190 -1.553 -3.961 1.00 0.00 C ATOM 0 H ILE A 15 -2.383 -0.349 -0.943 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.502 -2.118 -2.206 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.351 0.039 -3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.530 -2.912 -3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.131 -2.265 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.861 -0.747 -5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.434 -0.024 -4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.573 -1.793 -4.806 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.933 -2.349 -3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.580 -0.664 -3.466 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.970 -1.321 -5.003 1.00 0.00 H new ATOM 260 N SER A 16 0.242 1.059 -1.912 1.00 0.00 N ATOM 261 CA SER A 16 1.326 2.021 -2.027 1.00 0.00 C ATOM 262 C SER A 16 2.521 1.565 -1.188 1.00 0.00 C ATOM 263 O SER A 16 3.667 1.676 -1.622 1.00 0.00 O ATOM 264 CB SER A 16 0.872 3.415 -1.592 1.00 0.00 C ATOM 265 OG SER A 16 -0.120 3.951 -2.464 1.00 0.00 O ATOM 0 H SER A 16 -0.622 1.435 -1.522 1.00 0.00 H new ATOM 0 HA SER A 16 1.626 2.076 -3.074 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.475 3.367 -0.578 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.732 4.084 -1.566 1.00 0.00 H new ATOM 0 HG SER A 16 -0.384 4.841 -2.151 1.00 0.00 H new ATOM 271 N TYR A 17 2.213 1.063 -0.002 1.00 0.00 N ATOM 272 CA TYR A 17 3.250 0.621 0.916 1.00 0.00 C ATOM 273 C TYR A 17 3.890 -0.683 0.433 1.00 0.00 C ATOM 274 O TYR A 17 5.084 -0.903 0.633 1.00 0.00 O ATOM 275 CB TYR A 17 2.551 0.367 2.253 1.00 0.00 C ATOM 276 CG TYR A 17 3.494 -0.071 3.375 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.148 0.876 4.135 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.689 -1.414 3.626 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.036 0.464 5.192 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.577 -1.826 4.684 1.00 0.00 C ATOM 281 CZ TYR A 17 5.206 -0.867 5.413 1.00 0.00 C ATOM 282 OH TYR A 17 6.044 -1.256 6.411 1.00 0.00 O ATOM 0 H TYR A 17 1.260 0.952 0.345 1.00 0.00 H new ATOM 0 HA TYR A 17 4.039 1.370 0.993 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.035 1.277 2.560 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.789 -0.400 2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.994 1.927 3.938 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.177 -2.155 3.030 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.554 1.195 5.795 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.739 -2.873 4.893 1.00 0.00 H new ATOM 0 HH TYR A 17 6.068 -2.235 6.455 1.00 0.00 H new ATOM 292 N ALA A 18 3.069 -1.511 -0.193 1.00 0.00 N ATOM 293 CA ALA A 18 3.544 -2.777 -0.725 1.00 0.00 C ATOM 294 C ALA A 18 4.546 -2.507 -1.850 1.00 0.00 C ATOM 295 O ALA A 18 5.594 -3.148 -1.921 1.00 0.00 O ATOM 296 CB ALA A 18 2.353 -3.615 -1.193 1.00 0.00 C ATOM 0 H ALA A 18 2.077 -1.330 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 18 4.060 -3.349 0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.710 -4.564 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.687 -3.803 -0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.812 -3.076 -1.970 1.00 0.00 H new ATOM 302 N VAL A 19 4.187 -1.559 -2.704 1.00 0.00 N ATOM 303 CA VAL A 19 5.024 -1.224 -3.844 1.00 0.00 C ATOM 304 C VAL A 19 6.294 -0.527 -3.351 1.00 0.00 C ATOM 305 O VAL A 19 7.389 -0.812 -3.834 1.00 0.00 O ATOM 306 CB VAL A 19 4.230 -0.380 -4.844 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.156 0.241 -5.893 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.130 -1.210 -5.508 1.00 0.00 C ATOM 0 H VAL A 19 3.329 -1.013 -2.629 1.00 0.00 H new ATOM 0 HA VAL A 19 5.332 -2.127 -4.371 1.00 0.00 H new ATOM 0 HB VAL A 19 3.753 0.432 -4.295 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.567 0.836 -6.592 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.888 0.880 -5.399 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.673 -0.550 -6.436 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.580 -0.587 -6.214 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.578 -2.051 -6.038 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.446 -1.584 -4.746 1.00 0.00 H new ATOM 318 N LYS A 20 6.106 0.371 -2.396 1.00 0.00 N ATOM 319 CA LYS A 20 7.224 1.108 -1.830 1.00 0.00 C ATOM 320 C LYS A 20 8.216 0.123 -1.209 1.00 0.00 C ATOM 321 O LYS A 20 9.424 0.242 -1.411 1.00 0.00 O ATOM 322 CB LYS A 20 6.724 2.174 -0.855 1.00 0.00 C ATOM 323 CG LYS A 20 7.894 2.915 -0.204 1.00 0.00 C ATOM 324 CD LYS A 20 8.670 3.733 -1.240 1.00 0.00 C ATOM 325 CE LYS A 20 9.597 4.742 -0.560 1.00 0.00 C ATOM 326 NZ LYS A 20 10.366 5.501 -1.570 1.00 0.00 N ATOM 0 H LYS A 20 5.196 0.606 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 20 7.758 1.649 -2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.088 2.884 -1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.110 1.708 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.521 3.574 0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.562 2.199 0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.255 3.065 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.971 4.258 -1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.011 5.429 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.281 4.222 0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.990 6.182 -1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.940 4.843 -2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.710 6.013 -2.194 1.00 0.00 H new ATOM 340 N LYS A 21 7.670 -0.828 -0.465 1.00 0.00 N ATOM 341 CA LYS A 21 8.493 -1.828 0.195 1.00 0.00 C ATOM 342 C LYS A 21 9.231 -2.652 -0.862 1.00 0.00 C ATOM 343 O LYS A 21 10.415 -2.947 -0.708 1.00 0.00 O ATOM 344 CB LYS A 21 7.647 -2.671 1.152 1.00 0.00 C ATOM 345 CG LYS A 21 8.515 -3.684 1.902 1.00 0.00 C ATOM 346 CD LYS A 21 7.693 -4.441 2.947 1.00 0.00 C ATOM 347 CE LYS A 21 8.550 -5.484 3.667 1.00 0.00 C ATOM 348 NZ LYS A 21 7.744 -6.214 4.671 1.00 0.00 N ATOM 0 H LYS A 21 6.668 -0.927 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 21 9.252 -1.350 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.142 -2.021 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.871 -3.194 0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.950 -4.390 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.343 -3.169 2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.284 -3.738 3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.847 -4.930 2.465 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.963 -6.186 2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.394 -4.996 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.341 -6.918 5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.371 -5.542 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.953 -6.696 4.198 1.00 0.00 H new ATOM 362 N ALA A 22 8.501 -3.000 -1.912 1.00 0.00 N ATOM 363 CA ALA A 22 9.008 -3.940 -2.897 1.00 0.00 C ATOM 364 C ALA A 22 9.816 -3.181 -3.951 1.00 0.00 C ATOM 365 O ALA A 22 10.265 -3.767 -4.935 1.00 0.00 O ATOM 366 CB ALA A 22 7.840 -4.718 -3.508 1.00 0.00 C ATOM 0 H ALA A 22 7.563 -2.648 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 22 9.674 -4.665 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.220 -5.423 -4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.315 -5.262 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.152 -4.023 -3.990 1.00 0.00 H new