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 -2.731 0.528 0.175 1.00 0.00 N ATOM 210 CA LYS A 13 -1.842 0.366 1.312 1.00 0.00 C ATOM 211 C LYS A 13 -1.013 -0.908 1.131 1.00 0.00 C ATOM 212 O LYS A 13 0.176 -0.928 1.444 1.00 0.00 O ATOM 213 CB LYS A 13 -2.635 0.403 2.621 1.00 0.00 C ATOM 214 CG LYS A 13 -3.266 1.779 2.840 1.00 0.00 C ATOM 215 CD LYS A 13 -2.264 2.749 3.468 1.00 0.00 C ATOM 216 CE LYS A 13 -2.920 4.100 3.764 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.938 5.033 4.359 1.00 0.00 N ATOM 0 HA LYS A 13 -1.139 1.198 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.414 -0.359 2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.977 0.164 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.616 2.178 1.888 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.139 1.684 3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.869 2.323 4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.419 2.891 2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.323 4.525 2.845 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.759 3.962 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.399 5.945 4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.573 4.633 5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.151 5.178 3.695 1.00 0.00 H new ATOM 231 N ALA A 14 -1.674 -1.938 0.625 1.00 0.00 N ATOM 232 CA ALA A 14 -1.004 -3.199 0.358 1.00 0.00 C ATOM 233 C ALA A 14 0.082 -2.980 -0.697 1.00 0.00 C ATOM 234 O ALA A 14 1.160 -3.568 -0.616 1.00 0.00 O ATOM 235 CB ALA A 14 -2.035 -4.244 -0.073 1.00 0.00 C ATOM 0 H ALA A 14 -2.667 -1.925 0.393 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.518 -3.574 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.532 -5.190 -0.273 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.767 -4.383 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.542 -3.904 -0.976 1.00 0.00 H new ATOM 241 N ILE A 15 -0.240 -2.134 -1.666 1.00 0.00 N ATOM 242 CA ILE A 15 0.679 -1.861 -2.756 1.00 0.00 C ATOM 243 C ILE A 15 1.849 -1.023 -2.234 1.00 0.00 C ATOM 244 O ILE A 15 3.005 -1.303 -2.546 1.00 0.00 O ATOM 245 CB ILE A 15 -0.060 -1.218 -3.932 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.098 -2.179 -4.518 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.923 -0.721 -4.993 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.073 -1.439 -5.435 1.00 0.00 C ATOM 0 H ILE A 15 -1.125 -1.629 -1.718 1.00 0.00 H new ATOM 0 HA ILE A 15 1.098 -2.790 -3.142 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.600 -0.347 -3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.594 -2.967 -5.077 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.648 -2.662 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.371 -0.269 -5.817 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.590 0.020 -4.553 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.510 -1.560 -5.367 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.800 -2.144 -5.838 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.593 -0.667 -4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.522 -0.977 -6.255 1.00 0.00 H new ATOM 260 N SER A 16 1.506 -0.012 -1.450 1.00 0.00 N ATOM 261 CA SER A 16 2.512 0.878 -0.895 1.00 0.00 C ATOM 262 C SER A 16 3.497 0.084 -0.035 1.00 0.00 C ATOM 263 O SER A 16 4.703 0.319 -0.090 1.00 0.00 O ATOM 264 CB SER A 16 1.866 1.993 -0.071 1.00 0.00 C ATOM 265 OG SER A 16 1.138 2.908 -0.886 1.00 0.00 O ATOM 0 H SER A 16 0.546 0.211 -1.186 1.00 0.00 H new ATOM 0 HA SER A 16 3.053 1.340 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.196 1.555 0.669 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.638 2.532 0.478 1.00 0.00 H new ATOM 0 HG SER A 16 0.740 3.603 -0.322 1.00 0.00 H new ATOM 271 N TYR A 17 2.946 -0.839 0.740 1.00 0.00 N ATOM 272 CA TYR A 17 3.758 -1.644 1.638 1.00 0.00 C ATOM 273 C TYR A 17 4.627 -2.629 0.854 1.00 0.00 C ATOM 274 O TYR A 17 5.756 -2.917 1.251 1.00 0.00 O ATOM 275 CB TYR A 17 2.772 -2.430 2.505 1.00 0.00 C ATOM 276 CG TYR A 17 3.441 -3.318 3.556 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.772 -2.797 4.790 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.712 -4.641 3.270 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.401 -3.633 5.779 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.341 -5.477 4.259 1.00 0.00 C ATOM 281 CZ TYR A 17 4.655 -4.932 5.465 1.00 0.00 C ATOM 282 OH TYR A 17 5.249 -5.722 6.399 1.00 0.00 O ATOM 0 H TYR A 17 1.948 -1.047 0.765 1.00 0.00 H new ATOM 0 HA TYR A 17 4.422 -1.012 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.106 -1.728 3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.152 -3.052 1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.559 -1.762 5.014 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.452 -5.049 2.304 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.665 -3.238 6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.559 -6.514 4.048 1.00 0.00 H new ATOM 0 HH TYR A 17 5.368 -6.625 6.036 1.00 0.00 H new ATOM 292 N ALA A 18 4.070 -3.118 -0.243 1.00 0.00 N ATOM 293 CA ALA A 18 4.788 -4.051 -1.095 1.00 0.00 C ATOM 294 C ALA A 18 5.994 -3.344 -1.716 1.00 0.00 C ATOM 295 O ALA A 18 7.085 -3.909 -1.779 1.00 0.00 O ATOM 296 CB ALA A 18 3.836 -4.615 -2.152 1.00 0.00 C ATOM 0 H ALA A 18 3.129 -2.886 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 18 5.163 -4.892 -0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.375 -5.315 -2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.012 -5.133 -1.661 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.442 -3.800 -2.759 1.00 0.00 H new ATOM 302 N VAL A 19 5.758 -2.117 -2.158 1.00 0.00 N ATOM 303 CA VAL A 19 6.799 -1.345 -2.813 1.00 0.00 C ATOM 304 C VAL A 19 7.860 -0.950 -1.784 1.00 0.00 C ATOM 305 O VAL A 19 9.057 -1.042 -2.053 1.00 0.00 O ATOM 306 CB VAL A 19 6.184 -0.140 -3.529 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.265 0.861 -3.943 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.357 -0.584 -4.738 1.00 0.00 C ATOM 0 H VAL A 19 4.861 -1.639 -2.075 1.00 0.00 H new ATOM 0 HA VAL A 19 7.294 -1.944 -3.577 1.00 0.00 H new ATOM 0 HB VAL A 19 5.514 0.360 -2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.802 1.708 -4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.793 1.213 -3.057 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.971 0.376 -4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.931 0.291 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.997 -1.118 -5.440 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.553 -1.241 -4.407 1.00 0.00 H new ATOM 318 N LYS A 20 7.384 -0.520 -0.625 1.00 0.00 N ATOM 319 CA LYS A 20 8.276 -0.106 0.445 1.00 0.00 C ATOM 320 C LYS A 20 9.146 -1.292 0.866 1.00 0.00 C ATOM 321 O LYS A 20 10.348 -1.141 1.073 1.00 0.00 O ATOM 322 CB LYS A 20 7.481 0.513 1.596 1.00 0.00 C ATOM 323 CG LYS A 20 7.030 1.934 1.250 1.00 0.00 C ATOM 324 CD LYS A 20 8.094 2.959 1.646 1.00 0.00 C ATOM 325 CE LYS A 20 7.597 4.385 1.405 1.00 0.00 C ATOM 326 NZ LYS A 20 8.588 5.369 1.895 1.00 0.00 N ATOM 0 H LYS A 20 6.391 -0.449 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 20 8.950 0.677 0.097 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.610 -0.105 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.094 0.532 2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.831 2.006 0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.095 2.158 1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.352 2.833 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.004 2.785 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.418 4.539 0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.645 4.535 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.235 6.332 1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.738 5.232 2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.488 5.236 1.391 1.00 0.00 H new ATOM 340 N LYS A 21 8.503 -2.445 0.979 1.00 0.00 N ATOM 341 CA LYS A 21 9.197 -3.651 1.400 1.00 0.00 C ATOM 342 C LYS A 21 10.276 -3.998 0.373 1.00 0.00 C ATOM 343 O LYS A 21 11.399 -4.341 0.738 1.00 0.00 O ATOM 344 CB LYS A 21 8.199 -4.783 1.651 1.00 0.00 C ATOM 345 CG LYS A 21 8.918 -6.056 2.102 1.00 0.00 C ATOM 346 CD LYS A 21 7.915 -7.153 2.463 1.00 0.00 C ATOM 347 CE LYS A 21 8.634 -8.448 2.848 1.00 0.00 C ATOM 348 NZ LYS A 21 7.652 -9.505 3.183 1.00 0.00 N ATOM 0 H LYS A 21 7.509 -2.570 0.786 1.00 0.00 H new ATOM 0 HA LYS A 21 9.703 -3.487 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.481 -4.478 2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.634 -4.983 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.576 -6.407 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.548 -5.836 2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.289 -6.820 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.253 -7.338 1.617 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.267 -8.779 2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.289 -8.268 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.156 -10.377 3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.066 -9.193 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.044 -9.688 2.359 1.00 0.00 H new ATOM 362 N ALA A 22 9.897 -3.897 -0.893 1.00 0.00 N ATOM 363 CA ALA A 22 10.726 -4.421 -1.966 1.00 0.00 C ATOM 364 C ALA A 22 11.599 -3.295 -2.524 1.00 0.00 C ATOM 365 O ALA A 22 12.320 -3.490 -3.501 1.00 0.00 O ATOM 366 CB ALA A 22 9.835 -5.054 -3.037 1.00 0.00 C ATOM 0 H ALA A 22 9.028 -3.460 -1.200 1.00 0.00 H new ATOM 0 HA ALA A 22 11.391 -5.200 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.456 -5.447 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.257 -5.866 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.156 -4.301 -3.437 1.00 0.00 H new