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 -3.432 2.556 0.304 1.00 0.00 N ATOM 210 CA LYS A 13 -2.209 2.806 1.047 1.00 0.00 C ATOM 211 C LYS A 13 -1.474 1.482 1.272 1.00 0.00 C ATOM 212 O LYS A 13 -0.249 1.459 1.379 1.00 0.00 O ATOM 213 CB LYS A 13 -2.513 3.567 2.340 1.00 0.00 C ATOM 214 CG LYS A 13 -2.850 5.031 2.048 1.00 0.00 C ATOM 215 CD LYS A 13 -1.578 5.870 1.919 1.00 0.00 C ATOM 216 CE LYS A 13 -1.916 7.347 1.699 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.678 8.150 1.582 1.00 0.00 N ATOM 0 HA LYS A 13 -1.541 3.450 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.348 3.094 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.653 3.514 3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.429 5.098 1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.474 5.431 2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.974 5.762 2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.978 5.502 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.515 7.458 0.796 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.519 7.716 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.925 9.149 1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.120 8.058 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.117 7.808 0.775 1.00 0.00 H new ATOM 231 N ALA A 14 -2.255 0.413 1.337 1.00 0.00 N ATOM 232 CA ALA A 14 -1.688 -0.920 1.464 1.00 0.00 C ATOM 233 C ALA A 14 -0.875 -1.245 0.209 1.00 0.00 C ATOM 234 O ALA A 14 0.219 -1.799 0.301 1.00 0.00 O ATOM 235 CB ALA A 14 -2.810 -1.930 1.710 1.00 0.00 C ATOM 0 H ALA A 14 -3.274 0.442 1.304 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.011 -0.970 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.385 -2.929 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.338 -1.671 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.507 -1.910 0.872 1.00 0.00 H new ATOM 241 N ILE A 15 -1.443 -0.888 -0.934 1.00 0.00 N ATOM 242 CA ILE A 15 -0.786 -1.139 -2.206 1.00 0.00 C ATOM 243 C ILE A 15 0.443 -0.235 -2.327 1.00 0.00 C ATOM 244 O ILE A 15 1.504 -0.679 -2.764 1.00 0.00 O ATOM 245 CB ILE A 15 -1.778 -0.987 -3.360 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.836 -2.092 -3.324 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.050 -0.934 -4.704 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.119 -1.645 -4.026 1.00 0.00 C ATOM 0 H ILE A 15 -2.350 -0.427 -1.006 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.431 -2.168 -2.256 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.300 -0.038 -3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.447 -2.989 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.056 -2.356 -2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.778 -0.826 -5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.368 -0.084 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.485 -1.855 -4.848 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.854 -2.449 -3.986 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.518 -0.762 -3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.900 -1.405 -5.066 1.00 0.00 H new ATOM 260 N SER A 16 0.259 1.016 -1.932 1.00 0.00 N ATOM 261 CA SER A 16 1.332 1.992 -2.015 1.00 0.00 C ATOM 262 C SER A 16 2.531 1.523 -1.188 1.00 0.00 C ATOM 263 O SER A 16 3.674 1.635 -1.627 1.00 0.00 O ATOM 264 CB SER A 16 0.862 3.368 -1.537 1.00 0.00 C ATOM 265 OG SER A 16 1.869 4.363 -1.705 1.00 0.00 O ATOM 0 H SER A 16 -0.617 1.376 -1.554 1.00 0.00 H new ATOM 0 HA SER A 16 1.633 2.083 -3.059 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.031 3.659 -2.090 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.581 3.310 -0.485 1.00 0.00 H new ATOM 0 HG SER A 16 1.531 5.227 -1.390 1.00 0.00 H new ATOM 271 N TYR A 17 2.228 1.008 -0.006 1.00 0.00 N ATOM 272 CA TYR A 17 3.269 0.573 0.909 1.00 0.00 C ATOM 273 C TYR A 17 3.922 -0.723 0.421 1.00 0.00 C ATOM 274 O TYR A 17 5.115 -0.936 0.626 1.00 0.00 O ATOM 275 CB TYR A 17 2.573 0.306 2.245 1.00 0.00 C ATOM 276 CG TYR A 17 3.520 -0.130 3.364 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.169 0.818 4.128 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.724 -1.473 3.611 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.061 0.407 5.182 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.615 -1.884 4.664 1.00 0.00 C ATOM 281 CZ TYR A 17 5.240 -0.924 5.398 1.00 0.00 C ATOM 282 OH TYR A 17 6.082 -1.312 6.393 1.00 0.00 O ATOM 0 H TYR A 17 1.276 0.882 0.339 1.00 0.00 H new ATOM 0 HA TYR A 17 4.050 1.329 0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.050 1.210 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.817 -0.466 2.101 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.008 1.869 3.936 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.215 -2.215 3.014 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.576 1.139 5.787 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.784 -2.931 4.867 1.00 0.00 H new ATOM 0 HH TYR A 17 6.112 -2.291 6.433 1.00 0.00 H new ATOM 292 N ALA A 18 3.109 -1.553 -0.216 1.00 0.00 N ATOM 293 CA ALA A 18 3.597 -2.810 -0.756 1.00 0.00 C ATOM 294 C ALA A 18 4.602 -2.524 -1.874 1.00 0.00 C ATOM 295 O ALA A 18 5.660 -3.147 -1.936 1.00 0.00 O ATOM 296 CB ALA A 18 2.414 -3.652 -1.239 1.00 0.00 C ATOM 0 H ALA A 18 2.116 -1.379 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 18 4.113 -3.383 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.780 -4.595 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.744 -3.852 -0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.874 -3.109 -2.015 1.00 0.00 H new ATOM 302 N VAL A 19 4.237 -1.579 -2.728 1.00 0.00 N ATOM 303 CA VAL A 19 5.075 -1.230 -3.863 1.00 0.00 C ATOM 304 C VAL A 19 6.332 -0.515 -3.362 1.00 0.00 C ATOM 305 O VAL A 19 7.434 -0.784 -3.837 1.00 0.00 O ATOM 306 CB VAL A 19 4.276 -0.400 -4.868 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.197 0.231 -5.914 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.187 -1.244 -5.534 1.00 0.00 C ATOM 0 H VAL A 19 3.372 -1.044 -2.657 1.00 0.00 H new ATOM 0 HA VAL A 19 5.399 -2.128 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 19 3.787 0.407 -4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.603 0.816 -6.616 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.918 0.882 -5.419 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.727 -0.554 -6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.634 -0.629 -6.244 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.646 -2.081 -6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.504 -1.623 -4.773 1.00 0.00 H new ATOM 318 N LYS A 20 6.123 0.382 -2.408 1.00 0.00 N ATOM 319 CA LYS A 20 7.224 1.146 -1.847 1.00 0.00 C ATOM 320 C LYS A 20 8.234 0.188 -1.213 1.00 0.00 C ATOM 321 O LYS A 20 9.440 0.332 -1.410 1.00 0.00 O ATOM 322 CB LYS A 20 6.700 2.212 -0.883 1.00 0.00 C ATOM 323 CG LYS A 20 7.852 2.993 -0.251 1.00 0.00 C ATOM 324 CD LYS A 20 8.596 3.820 -1.301 1.00 0.00 C ATOM 325 CE LYS A 20 9.492 4.869 -0.639 1.00 0.00 C ATOM 326 NZ LYS A 20 10.238 5.635 -1.664 1.00 0.00 N ATOM 0 H LYS A 20 5.208 0.596 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 20 7.749 1.689 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.041 2.897 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.104 1.740 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.466 3.650 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.544 2.302 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.200 3.162 -1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.878 4.312 -1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.886 5.548 -0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.192 4.382 0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.841 6.343 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.831 4.986 -2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.566 6.115 -2.296 1.00 0.00 H new ATOM 340 N LYS A 21 7.705 -0.770 -0.466 1.00 0.00 N ATOM 341 CA LYS A 21 8.546 -1.750 0.201 1.00 0.00 C ATOM 342 C LYS A 21 9.304 -2.564 -0.850 1.00 0.00 C ATOM 343 O LYS A 21 10.493 -2.834 -0.692 1.00 0.00 O ATOM 344 CB LYS A 21 7.714 -2.606 1.159 1.00 0.00 C ATOM 345 CG LYS A 21 8.596 -3.612 1.901 1.00 0.00 C ATOM 346 CD LYS A 21 7.787 -4.389 2.941 1.00 0.00 C ATOM 347 CE LYS A 21 8.656 -5.433 3.644 1.00 0.00 C ATOM 348 NZ LYS A 21 7.858 -6.188 4.637 1.00 0.00 N ATOM 0 H LYS A 21 6.704 -0.889 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 21 9.293 -1.253 0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.205 -1.964 1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.941 -3.136 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.040 -4.306 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.417 -3.089 2.391 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.375 -3.698 3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.942 -4.880 2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.077 -6.119 2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.494 -4.943 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.463 -6.893 5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.477 -5.531 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.072 -6.671 4.156 1.00 0.00 H new ATOM 362 N ALA A 22 8.583 -2.932 -1.899 1.00 0.00 N ATOM 363 CA ALA A 22 9.110 -3.870 -2.876 1.00 0.00 C ATOM 364 C ALA A 22 9.919 -3.107 -3.927 1.00 0.00 C ATOM 365 O ALA A 22 10.387 -3.692 -4.901 1.00 0.00 O ATOM 366 CB ALA A 22 7.958 -4.666 -3.493 1.00 0.00 C ATOM 0 H ALA A 22 7.639 -2.598 -2.094 1.00 0.00 H new ATOM 0 HA ALA A 22 9.781 -4.584 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.353 -5.369 -4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.434 -5.214 -2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.265 -3.982 -3.983 1.00 0.00 H new