USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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+ 174:sc= 0 (180deg=-0.019) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -3.523 2.572 0.280 1.00 0.00 N ATOM 210 CA LYS A 13 -2.309 2.846 1.030 1.00 0.00 C ATOM 211 C LYS A 13 -1.559 1.535 1.274 1.00 0.00 C ATOM 212 O LYS A 13 -0.332 1.526 1.370 1.00 0.00 O ATOM 213 CB LYS A 13 -2.633 3.617 2.311 1.00 0.00 C ATOM 214 CG LYS A 13 -2.965 5.078 2.003 1.00 0.00 C ATOM 215 CD LYS A 13 -1.691 5.916 1.882 1.00 0.00 C ATOM 216 CE LYS A 13 -2.025 7.391 1.644 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.785 8.188 1.513 1.00 0.00 N ATOM 0 HA LYS A 13 -1.644 3.492 0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.476 3.148 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.784 3.569 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.533 5.138 1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.599 5.485 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.098 5.816 2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.081 5.540 1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.627 7.493 0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.624 7.772 2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.029 9.186 1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.225 8.105 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.228 7.834 0.709 1.00 0.00 H new ATOM 231 N ALA A 14 -2.326 0.460 1.367 1.00 0.00 N ATOM 232 CA ALA A 14 -1.746 -0.863 1.526 1.00 0.00 C ATOM 233 C ALA A 14 -0.934 -1.213 0.278 1.00 0.00 C ATOM 234 O ALA A 14 0.161 -1.765 0.380 1.00 0.00 O ATOM 235 CB ALA A 14 -2.857 -1.878 1.804 1.00 0.00 C ATOM 0 H ALA A 14 -3.345 0.477 1.335 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.066 -0.884 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.422 -2.870 1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.383 -1.600 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.558 -1.887 0.970 1.00 0.00 H new ATOM 241 N ILE A 15 -1.502 -0.880 -0.871 1.00 0.00 N ATOM 242 CA ILE A 15 -0.849 -1.163 -2.138 1.00 0.00 C ATOM 243 C ILE A 15 0.377 -0.260 -2.288 1.00 0.00 C ATOM 244 O ILE A 15 1.437 -0.713 -2.717 1.00 0.00 O ATOM 245 CB ILE A 15 -1.846 -1.042 -3.293 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.904 -2.146 -3.222 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.124 -1.026 -4.642 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.186 -1.723 -3.941 1.00 0.00 C ATOM 0 H ILE A 15 -2.407 -0.417 -0.952 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.492 -2.193 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.367 -0.090 -3.196 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.514 -3.058 -3.673 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.126 -2.376 -2.180 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.856 -0.939 -5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.442 -0.177 -4.679 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.560 -1.951 -4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.921 -2.525 -3.876 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.587 -0.824 -3.472 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.965 -1.518 -4.988 1.00 0.00 H new ATOM 260 N SER A 16 0.192 1.001 -1.925 1.00 0.00 N ATOM 261 CA SER A 16 1.260 1.979 -2.045 1.00 0.00 C ATOM 262 C SER A 16 2.457 1.554 -1.191 1.00 0.00 C ATOM 263 O SER A 16 3.604 1.682 -1.618 1.00 0.00 O ATOM 264 CB SER A 16 0.780 3.371 -1.632 1.00 0.00 C ATOM 265 OG SER A 16 -0.214 3.877 -2.517 1.00 0.00 O ATOM 0 H SER A 16 -0.682 1.368 -1.548 1.00 0.00 H new ATOM 0 HA SER A 16 1.566 2.025 -3.090 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.377 3.330 -0.620 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.628 4.055 -1.610 1.00 0.00 H new ATOM 0 HG SER A 16 -0.496 4.767 -2.218 1.00 0.00 H new ATOM 271 N TYR A 17 2.148 1.059 -0.002 1.00 0.00 N ATOM 272 CA TYR A 17 3.184 0.641 0.926 1.00 0.00 C ATOM 273 C TYR A 17 3.866 -0.643 0.445 1.00 0.00 C ATOM 274 O TYR A 17 5.063 -0.830 0.654 1.00 0.00 O ATOM 275 CB TYR A 17 2.476 0.362 2.253 1.00 0.00 C ATOM 276 CG TYR A 17 3.411 -0.095 3.374 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.064 0.841 4.152 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.602 -1.441 3.608 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.944 0.410 5.207 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.482 -1.870 4.664 1.00 0.00 C ATOM 281 CZ TYR A 17 5.110 -0.923 5.412 1.00 0.00 C ATOM 282 OH TYR A 17 5.942 -1.330 6.408 1.00 0.00 O ATOM 0 H TYR A 17 1.195 0.938 0.340 1.00 0.00 H new ATOM 0 HA TYR A 17 3.951 1.410 1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.957 1.265 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.716 -0.403 2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.915 1.895 3.969 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.092 -2.173 2.999 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.461 1.131 5.823 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.640 -2.921 4.858 1.00 0.00 H new ATOM 0 HH TYR A 17 5.962 -2.309 6.438 1.00 0.00 H new ATOM 292 N ALA A 18 3.072 -1.493 -0.188 1.00 0.00 N ATOM 293 CA ALA A 18 3.588 -2.745 -0.718 1.00 0.00 C ATOM 294 C ALA A 18 4.589 -2.447 -1.835 1.00 0.00 C ATOM 295 O ALA A 18 5.650 -3.065 -1.904 1.00 0.00 O ATOM 296 CB ALA A 18 2.424 -3.616 -1.194 1.00 0.00 C ATOM 0 H ALA A 18 2.076 -1.341 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 18 4.116 -3.302 0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.811 -4.555 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.758 -3.823 -0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.872 -3.092 -1.974 1.00 0.00 H new ATOM 302 N VAL A 19 4.216 -1.499 -2.684 1.00 0.00 N ATOM 303 CA VAL A 19 5.052 -1.135 -3.813 1.00 0.00 C ATOM 304 C VAL A 19 6.296 -0.401 -3.307 1.00 0.00 C ATOM 305 O VAL A 19 7.402 -0.642 -3.787 1.00 0.00 O ATOM 306 CB VAL A 19 4.244 -0.315 -4.821 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.159 0.340 -5.857 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.177 -1.178 -5.500 1.00 0.00 C ATOM 0 H VAL A 19 3.345 -0.973 -2.611 1.00 0.00 H new ATOM 0 HA VAL A 19 5.392 -2.028 -4.338 1.00 0.00 H new ATOM 0 HB VAL A 19 3.736 0.479 -4.274 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.558 0.916 -6.561 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.863 1.002 -5.353 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.709 -0.431 -6.396 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.617 -0.571 -6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.657 -2.003 -6.026 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.496 -1.575 -4.747 1.00 0.00 H new ATOM 318 N LYS A 20 6.072 0.480 -2.343 1.00 0.00 N ATOM 319 CA LYS A 20 7.155 1.273 -1.787 1.00 0.00 C ATOM 320 C LYS A 20 8.174 0.343 -1.126 1.00 0.00 C ATOM 321 O LYS A 20 9.380 0.537 -1.266 1.00 0.00 O ATOM 322 CB LYS A 20 6.605 2.349 -0.850 1.00 0.00 C ATOM 323 CG LYS A 20 7.725 3.264 -0.348 1.00 0.00 C ATOM 324 CD LYS A 20 8.309 4.094 -1.492 1.00 0.00 C ATOM 325 CE LYS A 20 8.926 5.392 -0.968 1.00 0.00 C ATOM 326 NZ LYS A 20 10.096 5.101 -0.110 1.00 0.00 N ATOM 0 H LYS A 20 5.156 0.662 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 20 7.679 1.810 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.853 2.941 -1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.108 1.878 -0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.338 3.927 0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.512 2.664 0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.067 3.513 -2.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.527 4.325 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.229 6.021 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.182 5.952 -0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.563 5.992 0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.782 4.607 0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.767 4.500 -0.630 1.00 0.00 H new ATOM 340 N LYS A 21 7.651 -0.647 -0.417 1.00 0.00 N ATOM 341 CA LYS A 21 8.499 -1.628 0.237 1.00 0.00 C ATOM 342 C LYS A 21 9.274 -2.414 -0.823 1.00 0.00 C ATOM 343 O LYS A 21 10.466 -2.673 -0.662 1.00 0.00 O ATOM 344 CB LYS A 21 7.673 -2.512 1.175 1.00 0.00 C ATOM 345 CG LYS A 21 8.561 -3.525 1.899 1.00 0.00 C ATOM 346 CD LYS A 21 7.753 -4.336 2.914 1.00 0.00 C ATOM 347 CE LYS A 21 8.630 -5.386 3.599 1.00 0.00 C ATOM 348 NZ LYS A 21 7.834 -6.174 4.566 1.00 0.00 N ATOM 0 H LYS A 21 6.650 -0.790 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 21 9.235 -1.132 0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.156 -1.889 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.907 -3.037 0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.019 -4.197 1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.373 -3.005 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.327 -3.668 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.918 -4.825 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.065 -6.049 2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.458 -4.898 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.444 -6.882 5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.439 -5.540 5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.059 -6.655 4.067 1.00 0.00 H new ATOM 362 N ALA A 22 8.565 -2.772 -1.885 1.00 0.00 N ATOM 363 CA ALA A 22 9.120 -3.664 -2.888 1.00 0.00 C ATOM 364 C ALA A 22 9.923 -2.847 -3.902 1.00 0.00 C ATOM 365 O ALA A 22 10.410 -3.388 -4.895 1.00 0.00 O ATOM 366 CB ALA A 22 7.989 -4.459 -3.545 1.00 0.00 C ATOM 0 H ALA A 22 7.612 -2.460 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 22 9.800 -4.382 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.405 -5.129 -4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.468 -5.044 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.288 -3.771 -4.018 1.00 0.00 H new