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 -2.591 0.802 -0.216 1.00 0.00 N ATOM 210 CA LYS A 13 -1.597 0.788 0.843 1.00 0.00 C ATOM 211 C LYS A 13 -0.746 -0.477 0.722 1.00 0.00 C ATOM 212 O LYS A 13 0.468 -0.434 0.917 1.00 0.00 O ATOM 213 CB LYS A 13 -2.267 0.951 2.209 1.00 0.00 C ATOM 214 CG LYS A 13 -2.878 2.346 2.358 1.00 0.00 C ATOM 215 CD LYS A 13 -1.823 3.362 2.802 1.00 0.00 C ATOM 216 CE LYS A 13 -2.451 4.739 3.029 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.420 5.716 3.445 1.00 0.00 N ATOM 0 HA LYS A 13 -0.921 1.637 0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.043 0.195 2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.535 0.785 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.313 2.660 1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.688 2.316 3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.347 3.019 3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.042 3.435 2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.935 5.080 2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.225 4.671 3.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.863 6.645 3.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.976 5.397 4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.696 5.793 2.703 1.00 0.00 H new ATOM 231 N ALA A 14 -1.416 -1.574 0.400 1.00 0.00 N ATOM 232 CA ALA A 14 -0.731 -2.841 0.207 1.00 0.00 C ATOM 233 C ALA A 14 0.226 -2.722 -0.981 1.00 0.00 C ATOM 234 O ALA A 14 1.322 -3.279 -0.959 1.00 0.00 O ATOM 235 CB ALA A 14 -1.762 -3.955 0.017 1.00 0.00 C ATOM 0 H ALA A 14 -2.427 -1.612 0.268 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.137 -3.094 1.085 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.248 -4.905 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.398 -4.017 0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.376 -3.737 -0.857 1.00 0.00 H new ATOM 241 N ILE A 15 -0.225 -1.992 -1.991 1.00 0.00 N ATOM 242 CA ILE A 15 0.564 -1.819 -3.200 1.00 0.00 C ATOM 243 C ILE A 15 1.758 -0.911 -2.897 1.00 0.00 C ATOM 244 O ILE A 15 2.883 -1.203 -3.300 1.00 0.00 O ATOM 245 CB ILE A 15 -0.315 -1.317 -4.347 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.382 -2.350 -4.711 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.535 -0.920 -5.555 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.449 -1.738 -5.621 1.00 0.00 C ATOM 0 H ILE A 15 -1.126 -1.514 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 15 0.966 -2.776 -3.533 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.836 -0.420 -4.012 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.916 -3.199 -5.211 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.849 -2.732 -3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.114 -0.567 -6.356 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.224 -0.125 -5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.101 -1.785 -5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.196 -2.493 -5.865 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.930 -0.905 -5.109 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.983 -1.379 -6.539 1.00 0.00 H new ATOM 260 N SER A 16 1.473 0.172 -2.189 1.00 0.00 N ATOM 261 CA SER A 16 2.507 1.130 -1.837 1.00 0.00 C ATOM 262 C SER A 16 3.596 0.444 -1.008 1.00 0.00 C ATOM 263 O SER A 16 4.783 0.682 -1.218 1.00 0.00 O ATOM 264 CB SER A 16 1.921 2.315 -1.066 1.00 0.00 C ATOM 265 OG SER A 16 1.089 3.128 -1.890 1.00 0.00 O ATOM 0 H SER A 16 0.540 0.407 -1.849 1.00 0.00 H new ATOM 0 HA SER A 16 2.947 1.512 -2.758 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.343 1.946 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.732 2.920 -0.660 1.00 0.00 H new ATOM 0 HG SER A 16 0.733 3.872 -1.362 1.00 0.00 H new ATOM 271 N TYR A 17 3.151 -0.394 -0.084 1.00 0.00 N ATOM 272 CA TYR A 17 4.069 -1.086 0.805 1.00 0.00 C ATOM 273 C TYR A 17 4.885 -2.133 0.043 1.00 0.00 C ATOM 274 O TYR A 17 6.049 -2.371 0.361 1.00 0.00 O ATOM 275 CB TYR A 17 3.199 -1.793 1.845 1.00 0.00 C ATOM 276 CG TYR A 17 3.993 -2.548 2.912 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.442 -1.885 4.036 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.262 -3.892 2.750 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.190 -2.596 5.041 1.00 0.00 C ATOM 280 CE2 TYR A 17 5.010 -4.602 3.755 1.00 0.00 C ATOM 281 CZ TYR A 17 5.438 -3.920 4.851 1.00 0.00 C ATOM 282 OH TYR A 17 6.144 -4.590 5.799 1.00 0.00 O ATOM 0 H TYR A 17 2.166 -0.610 0.069 1.00 0.00 H new ATOM 0 HA TYR A 17 4.769 -0.383 1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.564 -1.055 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.538 -2.494 1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.233 -0.833 4.162 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.912 -4.411 1.870 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.546 -2.089 5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.227 -5.654 3.641 1.00 0.00 H new ATOM 0 HH TYR A 17 6.244 -5.527 5.531 1.00 0.00 H new ATOM 292 N ALA A 18 4.241 -2.730 -0.949 1.00 0.00 N ATOM 293 CA ALA A 18 4.897 -3.734 -1.769 1.00 0.00 C ATOM 294 C ALA A 18 6.008 -3.073 -2.588 1.00 0.00 C ATOM 295 O ALA A 18 7.099 -3.623 -2.720 1.00 0.00 O ATOM 296 CB ALA A 18 3.859 -4.432 -2.651 1.00 0.00 C ATOM 0 H ALA A 18 3.272 -2.538 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 18 5.359 -4.497 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.352 -5.185 -3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.110 -4.911 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.376 -3.697 -3.295 1.00 0.00 H new ATOM 302 N VAL A 19 5.690 -1.900 -3.117 1.00 0.00 N ATOM 303 CA VAL A 19 6.637 -1.171 -3.944 1.00 0.00 C ATOM 304 C VAL A 19 7.796 -0.682 -3.075 1.00 0.00 C ATOM 305 O VAL A 19 8.959 -0.809 -3.456 1.00 0.00 O ATOM 306 CB VAL A 19 5.922 -0.036 -4.680 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.930 0.950 -5.277 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.988 -0.586 -5.761 1.00 0.00 C ATOM 0 H VAL A 19 4.790 -1.437 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 19 7.058 -1.824 -4.709 1.00 0.00 H new ATOM 0 HB VAL A 19 5.314 0.504 -3.954 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.396 1.747 -5.795 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.537 1.378 -4.479 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.576 0.428 -5.983 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.492 0.241 -6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.567 -1.161 -6.484 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.239 -1.231 -5.301 1.00 0.00 H new ATOM 318 N LYS A 20 7.440 -0.135 -1.921 1.00 0.00 N ATOM 319 CA LYS A 20 8.435 0.403 -1.009 1.00 0.00 C ATOM 320 C LYS A 20 9.361 -0.725 -0.550 1.00 0.00 C ATOM 321 O LYS A 20 10.580 -0.559 -0.519 1.00 0.00 O ATOM 322 CB LYS A 20 7.759 1.150 0.141 1.00 0.00 C ATOM 323 CG LYS A 20 7.168 2.477 -0.340 1.00 0.00 C ATOM 324 CD LYS A 20 8.208 3.596 -0.278 1.00 0.00 C ATOM 325 CE LYS A 20 7.597 4.937 -0.689 1.00 0.00 C ATOM 326 NZ LYS A 20 8.606 6.016 -0.603 1.00 0.00 N ATOM 0 H LYS A 20 6.476 -0.053 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 20 9.057 1.141 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.971 0.530 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.483 1.336 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.806 2.368 -1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.308 2.741 0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.608 3.670 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.044 3.357 -0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.213 4.871 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.751 5.171 -0.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.174 6.919 -0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.953 6.089 0.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.401 5.799 -1.238 1.00 0.00 H new ATOM 340 N LYS A 21 8.748 -1.848 -0.204 1.00 0.00 N ATOM 341 CA LYS A 21 9.502 -3.000 0.262 1.00 0.00 C ATOM 342 C LYS A 21 10.530 -3.394 -0.801 1.00 0.00 C ATOM 343 O LYS A 21 11.669 -3.724 -0.475 1.00 0.00 O ATOM 344 CB LYS A 21 8.556 -4.136 0.654 1.00 0.00 C ATOM 345 CG LYS A 21 9.339 -5.359 1.136 1.00 0.00 C ATOM 346 CD LYS A 21 8.392 -6.465 1.608 1.00 0.00 C ATOM 347 CE LYS A 21 9.171 -7.714 2.020 1.00 0.00 C ATOM 348 NZ LYS A 21 8.244 -8.789 2.440 1.00 0.00 N ATOM 0 H LYS A 21 7.738 -1.985 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 21 10.057 -2.752 1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.882 -3.798 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.937 -4.410 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.968 -5.734 0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.004 -5.072 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.800 -6.107 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.693 -6.715 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.783 -8.059 1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.851 -7.473 2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.790 -9.630 2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.678 -8.463 3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.612 -9.031 1.650 1.00 0.00 H new ATOM 362 N ALA A 22 10.090 -3.348 -2.050 1.00 0.00 N ATOM 363 CA ALA A 22 10.874 -3.904 -3.140 1.00 0.00 C ATOM 364 C ALA A 22 11.703 -2.792 -3.785 1.00 0.00 C ATOM 365 O ALA A 22 12.379 -3.018 -4.787 1.00 0.00 O ATOM 366 CB ALA A 22 9.941 -4.590 -4.140 1.00 0.00 C ATOM 0 H ALA A 22 9.201 -2.934 -2.331 1.00 0.00 H new ATOM 0 HA ALA A 22 11.567 -4.659 -2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.528 -5.007 -4.958 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.396 -5.390 -3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.233 -3.862 -4.536 1.00 0.00 H new