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 -3.227 2.705 1.495 1.00 0.00 N ATOM 210 CA LYS A 13 -2.293 2.254 2.511 1.00 0.00 C ATOM 211 C LYS A 13 -1.685 0.916 2.083 1.00 0.00 C ATOM 212 O LYS A 13 -0.466 0.753 2.090 1.00 0.00 O ATOM 213 CB LYS A 13 -2.972 2.209 3.882 1.00 0.00 C ATOM 214 CG LYS A 13 -3.291 3.620 4.381 1.00 0.00 C ATOM 215 CD LYS A 13 -2.098 4.221 5.125 1.00 0.00 C ATOM 216 CE LYS A 13 -2.416 5.634 5.619 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.250 6.209 6.327 1.00 0.00 N ATOM 0 HA LYS A 13 -1.470 2.962 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.890 1.625 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.323 1.704 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.556 4.257 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.158 3.589 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.835 3.586 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.230 4.249 4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.686 6.269 4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.277 5.607 6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.482 7.168 6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.010 5.611 7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.437 6.252 5.679 1.00 0.00 H new ATOM 231 N ALA A 14 -2.563 -0.007 1.719 1.00 0.00 N ATOM 232 CA ALA A 14 -2.137 -1.356 1.388 1.00 0.00 C ATOM 233 C ALA A 14 -1.275 -1.317 0.124 1.00 0.00 C ATOM 234 O ALA A 14 -0.297 -2.054 0.013 1.00 0.00 O ATOM 235 CB ALA A 14 -3.366 -2.254 1.228 1.00 0.00 C ATOM 0 H ALA A 14 -3.568 0.153 1.646 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.529 -1.775 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.047 -3.266 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.929 -2.270 2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.998 -1.866 0.429 1.00 0.00 H new ATOM 241 N ILE A 15 -1.670 -0.450 -0.797 1.00 0.00 N ATOM 242 CA ILE A 15 -0.983 -0.350 -2.074 1.00 0.00 C ATOM 243 C ILE A 15 0.396 0.278 -1.858 1.00 0.00 C ATOM 244 O ILE A 15 1.392 -0.205 -2.393 1.00 0.00 O ATOM 245 CB ILE A 15 -1.848 0.399 -3.090 1.00 0.00 C ATOM 246 CG1 ILE A 15 -3.089 -0.416 -3.459 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.030 0.788 -4.323 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.235 0.499 -3.897 1.00 0.00 C ATOM 0 H ILE A 15 -2.457 0.189 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.820 -1.341 -2.498 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.196 1.323 -2.629 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.846 -1.111 -4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.403 -1.014 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.668 1.319 -5.030 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.204 1.433 -4.023 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.634 -0.111 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.105 -0.105 -4.154 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.491 1.177 -3.083 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.926 1.078 -4.767 1.00 0.00 H new ATOM 260 N SER A 16 0.408 1.346 -1.073 1.00 0.00 N ATOM 261 CA SER A 16 1.646 2.048 -0.784 1.00 0.00 C ATOM 262 C SER A 16 2.626 1.112 -0.074 1.00 0.00 C ATOM 263 O SER A 16 3.815 1.100 -0.387 1.00 0.00 O ATOM 264 CB SER A 16 1.388 3.292 0.069 1.00 0.00 C ATOM 265 OG SER A 16 2.598 3.956 0.425 1.00 0.00 O ATOM 0 H SER A 16 -0.420 1.742 -0.629 1.00 0.00 H new ATOM 0 HA SER A 16 2.083 2.372 -1.729 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.745 3.980 -0.479 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.852 3.006 0.974 1.00 0.00 H new ATOM 0 HG SER A 16 2.391 4.745 0.968 1.00 0.00 H new ATOM 271 N TYR A 17 2.090 0.349 0.867 1.00 0.00 N ATOM 272 CA TYR A 17 2.906 -0.570 1.642 1.00 0.00 C ATOM 273 C TYR A 17 3.445 -1.700 0.761 1.00 0.00 C ATOM 274 O TYR A 17 4.564 -2.168 0.962 1.00 0.00 O ATOM 275 CB TYR A 17 1.981 -1.164 2.705 1.00 0.00 C ATOM 276 CG TYR A 17 2.642 -2.230 3.580 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.372 -1.858 4.689 1.00 0.00 C ATOM 278 CD2 TYR A 17 2.508 -3.567 3.259 1.00 0.00 C ATOM 279 CE1 TYR A 17 3.995 -2.862 5.513 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.130 -4.571 4.082 1.00 0.00 C ATOM 281 CZ TYR A 17 3.843 -4.168 5.169 1.00 0.00 C ATOM 282 OH TYR A 17 4.430 -5.117 5.947 1.00 0.00 O ATOM 0 H TYR A 17 1.099 0.348 1.110 1.00 0.00 H new ATOM 0 HA TYR A 17 3.761 -0.051 2.076 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.615 -0.360 3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.112 -1.600 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.477 -0.813 4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.936 -3.859 2.390 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.570 -2.583 6.384 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.033 -5.620 3.842 1.00 0.00 H new ATOM 0 HH TYR A 17 4.236 -6.005 5.582 1.00 0.00 H new ATOM 292 N ALA A 18 2.621 -2.105 -0.194 1.00 0.00 N ATOM 293 CA ALA A 18 2.999 -3.173 -1.104 1.00 0.00 C ATOM 294 C ALA A 18 4.149 -2.698 -1.993 1.00 0.00 C ATOM 295 O ALA A 18 5.126 -3.419 -2.189 1.00 0.00 O ATOM 296 CB ALA A 18 1.777 -3.609 -1.915 1.00 0.00 C ATOM 0 H ALA A 18 1.694 -1.713 -0.357 1.00 0.00 H new ATOM 0 HA ALA A 18 3.350 -4.043 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.060 -4.410 -2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.000 -3.966 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.399 -2.762 -2.487 1.00 0.00 H new ATOM 302 N VAL A 19 3.995 -1.485 -2.506 1.00 0.00 N ATOM 303 CA VAL A 19 4.981 -0.929 -3.417 1.00 0.00 C ATOM 304 C VAL A 19 6.268 -0.627 -2.645 1.00 0.00 C ATOM 305 O VAL A 19 7.367 -0.843 -3.155 1.00 0.00 O ATOM 306 CB VAL A 19 4.405 0.302 -4.123 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.505 1.084 -4.843 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.290 -0.096 -5.091 1.00 0.00 C ATOM 0 H VAL A 19 3.203 -0.873 -2.308 1.00 0.00 H new ATOM 0 HA VAL A 19 5.230 -1.649 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 19 3.973 0.955 -3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.070 1.953 -5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.251 1.413 -4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.979 0.444 -5.587 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.897 0.796 -5.580 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.687 -0.777 -5.843 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.490 -0.590 -4.541 1.00 0.00 H new ATOM 318 N LYS A 20 6.089 -0.133 -1.429 1.00 0.00 N ATOM 319 CA LYS A 20 7.220 0.276 -0.613 1.00 0.00 C ATOM 320 C LYS A 20 8.068 -0.952 -0.274 1.00 0.00 C ATOM 321 O LYS A 20 9.292 -0.915 -0.384 1.00 0.00 O ATOM 322 CB LYS A 20 6.743 1.052 0.615 1.00 0.00 C ATOM 323 CG LYS A 20 7.927 1.528 1.458 1.00 0.00 C ATOM 324 CD LYS A 20 8.669 2.673 0.764 1.00 0.00 C ATOM 325 CE LYS A 20 9.650 3.351 1.723 1.00 0.00 C ATOM 326 NZ LYS A 20 10.301 4.506 1.066 1.00 0.00 N ATOM 0 H LYS A 20 5.178 -0.007 -0.989 1.00 0.00 H new ATOM 0 HA LYS A 20 7.860 0.964 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.149 1.910 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.093 0.419 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.573 1.858 2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.612 0.698 1.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.208 2.290 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.951 3.405 0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.123 3.683 2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.406 2.635 2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.964 4.955 1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.820 4.180 0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.577 5.196 0.780 1.00 0.00 H new ATOM 340 N LYS A 21 7.382 -2.011 0.133 1.00 0.00 N ATOM 341 CA LYS A 21 8.060 -3.228 0.548 1.00 0.00 C ATOM 342 C LYS A 21 8.712 -3.884 -0.671 1.00 0.00 C ATOM 343 O LYS A 21 9.714 -4.584 -0.541 1.00 0.00 O ATOM 344 CB LYS A 21 7.097 -4.147 1.300 1.00 0.00 C ATOM 345 CG LYS A 21 6.808 -3.609 2.702 1.00 0.00 C ATOM 346 CD LYS A 21 7.895 -4.040 3.690 1.00 0.00 C ATOM 347 CE LYS A 21 7.676 -3.398 5.060 1.00 0.00 C ATOM 348 NZ LYS A 21 8.772 -3.763 5.985 1.00 0.00 N ATOM 0 H LYS A 21 6.364 -2.051 0.184 1.00 0.00 H new ATOM 0 HA LYS A 21 8.860 -2.998 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.165 -4.238 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.524 -5.147 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.749 -2.521 2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.838 -3.972 3.042 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.892 -5.126 3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.875 -3.757 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.626 -2.314 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.721 -3.724 5.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.607 -3.319 6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.802 -4.796 6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.678 -3.431 5.598 1.00 0.00 H new ATOM 362 N ALA A 22 8.117 -3.633 -1.828 1.00 0.00 N ATOM 363 CA ALA A 22 8.581 -4.251 -3.058 1.00 0.00 C ATOM 364 C ALA A 22 9.544 -3.300 -3.770 1.00 0.00 C ATOM 365 O ALA A 22 9.994 -3.582 -4.880 1.00 0.00 O ATOM 366 CB ALA A 22 7.379 -4.623 -3.928 1.00 0.00 C ATOM 0 H ALA A 22 7.317 -3.010 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 22 9.125 -5.171 -2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.727 -5.087 -4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.742 -5.323 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.810 -3.724 -4.166 1.00 0.00 H new