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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0161) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -3.337 2.793 0.657 1.00 0.00 N ATOM 210 CA LYS A 13 -2.101 3.068 1.369 1.00 0.00 C ATOM 211 C LYS A 13 -1.384 1.751 1.666 1.00 0.00 C ATOM 212 O LYS A 13 -0.157 1.683 1.619 1.00 0.00 O ATOM 213 CB LYS A 13 -2.377 3.913 2.614 1.00 0.00 C ATOM 214 CG LYS A 13 -2.843 5.319 2.231 1.00 0.00 C ATOM 215 CD LYS A 13 -1.651 6.237 1.958 1.00 0.00 C ATOM 216 CE LYS A 13 -2.116 7.660 1.642 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.954 8.538 1.377 1.00 0.00 N ATOM 0 HA LYS A 13 -1.430 3.663 0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.138 3.428 3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.474 3.978 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.477 5.267 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.451 5.736 3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.991 6.250 2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.070 5.846 1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.776 7.649 0.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.694 8.054 2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.287 9.500 1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.339 8.562 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.419 8.170 0.565 1.00 0.00 H new ATOM 231 N ALA A 14 -2.180 0.735 1.966 1.00 0.00 N ATOM 232 CA ALA A 14 -1.639 -0.589 2.225 1.00 0.00 C ATOM 233 C ALA A 14 -1.083 -1.171 0.924 1.00 0.00 C ATOM 234 O ALA A 14 -0.083 -1.887 0.939 1.00 0.00 O ATOM 235 CB ALA A 14 -2.726 -1.472 2.842 1.00 0.00 C ATOM 0 H ALA A 14 -3.195 0.802 2.036 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.818 -0.536 2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.321 -2.465 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.067 -1.029 3.778 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.566 -1.551 2.152 1.00 0.00 H new ATOM 241 N ILE A 15 -1.756 -0.842 -0.169 1.00 0.00 N ATOM 242 CA ILE A 15 -1.343 -1.327 -1.475 1.00 0.00 C ATOM 243 C ILE A 15 -0.059 -0.612 -1.898 1.00 0.00 C ATOM 244 O ILE A 15 0.865 -1.240 -2.414 1.00 0.00 O ATOM 245 CB ILE A 15 -2.486 -1.188 -2.483 1.00 0.00 C ATOM 246 CG1 ILE A 15 -3.694 -2.026 -2.062 1.00 0.00 C ATOM 247 CG2 ILE A 15 -2.014 -1.533 -3.897 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.888 -1.770 -2.986 1.00 0.00 C ATOM 0 H ILE A 15 -2.584 -0.246 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.114 -2.392 -1.431 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.806 -0.146 -2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.433 -3.084 -2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.967 -1.786 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.845 -1.426 -4.594 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.209 -0.858 -4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.652 -2.561 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.734 -2.378 -2.665 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.162 -0.716 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.619 -2.034 -4.009 1.00 0.00 H new ATOM 260 N SER A 16 -0.042 0.693 -1.664 1.00 0.00 N ATOM 261 CA SER A 16 1.127 1.495 -1.983 1.00 0.00 C ATOM 262 C SER A 16 2.338 0.994 -1.194 1.00 0.00 C ATOM 263 O SER A 16 3.433 0.871 -1.741 1.00 0.00 O ATOM 264 CB SER A 16 0.876 2.975 -1.689 1.00 0.00 C ATOM 265 OG SER A 16 -0.073 3.544 -2.585 1.00 0.00 O ATOM 0 H SER A 16 -0.819 1.214 -1.257 1.00 0.00 H new ATOM 0 HA SER A 16 1.330 1.394 -3.049 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.519 3.086 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.816 3.523 -1.760 1.00 0.00 H new ATOM 0 HG SER A 16 -0.207 4.489 -2.363 1.00 0.00 H new ATOM 271 N TYR A 17 2.100 0.717 0.080 1.00 0.00 N ATOM 272 CA TYR A 17 3.164 0.265 0.960 1.00 0.00 C ATOM 273 C TYR A 17 3.648 -1.132 0.562 1.00 0.00 C ATOM 274 O TYR A 17 4.829 -1.446 0.699 1.00 0.00 O ATOM 275 CB TYR A 17 2.555 0.200 2.361 1.00 0.00 C ATOM 276 CG TYR A 17 3.527 -0.280 3.441 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.427 0.602 4.002 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.503 -1.597 3.853 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.342 0.151 5.017 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.419 -2.050 4.869 1.00 0.00 C ATOM 281 CZ TYR A 17 5.292 -1.153 5.400 1.00 0.00 C ATOM 282 OH TYR A 17 6.156 -1.581 6.361 1.00 0.00 O ATOM 0 H TYR A 17 1.185 0.797 0.524 1.00 0.00 H new ATOM 0 HA TYR A 17 4.018 0.940 0.907 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.187 1.189 2.632 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.693 -0.467 2.341 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.445 1.632 3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.798 -2.288 3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.051 0.832 5.464 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.412 -3.078 5.201 1.00 0.00 H new ATOM 0 HH TYR A 17 6.006 -2.534 6.535 1.00 0.00 H new ATOM 292 N ALA A 18 2.710 -1.931 0.076 1.00 0.00 N ATOM 293 CA ALA A 18 3.030 -3.277 -0.368 1.00 0.00 C ATOM 294 C ALA A 18 3.961 -3.202 -1.579 1.00 0.00 C ATOM 295 O ALA A 18 4.946 -3.935 -1.657 1.00 0.00 O ATOM 296 CB ALA A 18 1.737 -4.036 -0.672 1.00 0.00 C ATOM 0 H ALA A 18 1.728 -1.672 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 18 3.553 -3.825 0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.977 -5.046 -1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.125 -4.087 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.186 -3.517 -1.456 1.00 0.00 H new ATOM 302 N VAL A 19 3.617 -2.309 -2.495 1.00 0.00 N ATOM 303 CA VAL A 19 4.389 -2.154 -3.716 1.00 0.00 C ATOM 304 C VAL A 19 5.764 -1.576 -3.375 1.00 0.00 C ATOM 305 O VAL A 19 6.777 -2.016 -3.916 1.00 0.00 O ATOM 306 CB VAL A 19 3.614 -1.298 -4.720 1.00 0.00 C ATOM 307 CG1 VAL A 19 4.520 -0.840 -5.865 1.00 0.00 C ATOM 308 CG2 VAL A 19 2.392 -2.048 -5.254 1.00 0.00 C ATOM 0 H VAL A 19 2.814 -1.685 -2.416 1.00 0.00 H new ATOM 0 HA VAL A 19 4.551 -3.122 -4.190 1.00 0.00 H new ATOM 0 HB VAL A 19 3.259 -0.410 -4.198 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.944 -0.234 -6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.343 -0.248 -5.464 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.919 -1.711 -6.384 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.860 -1.417 -5.965 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.715 -2.962 -5.752 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.729 -2.300 -4.426 1.00 0.00 H new ATOM 318 N LYS A 20 5.755 -0.601 -2.480 1.00 0.00 N ATOM 319 CA LYS A 20 6.983 0.074 -2.096 1.00 0.00 C ATOM 320 C LYS A 20 7.899 -0.915 -1.370 1.00 0.00 C ATOM 321 O LYS A 20 9.110 -0.912 -1.578 1.00 0.00 O ATOM 322 CB LYS A 20 6.673 1.333 -1.284 1.00 0.00 C ATOM 323 CG LYS A 20 6.070 2.423 -2.173 1.00 0.00 C ATOM 324 CD LYS A 20 7.161 3.345 -2.725 1.00 0.00 C ATOM 325 CE LYS A 20 6.552 4.488 -3.538 1.00 0.00 C ATOM 326 NZ LYS A 20 7.605 5.432 -3.976 1.00 0.00 N ATOM 0 H LYS A 20 4.916 -0.261 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 20 7.520 0.417 -2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.979 1.090 -0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.586 1.703 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.524 1.964 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.350 3.008 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.749 3.752 -1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.844 2.772 -3.352 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.031 4.086 -4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.810 5.015 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.174 6.202 -4.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.084 5.829 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.298 4.930 -4.567 1.00 0.00 H new ATOM 340 N LYS A 21 7.282 -1.738 -0.533 1.00 0.00 N ATOM 341 CA LYS A 21 8.031 -2.697 0.258 1.00 0.00 C ATOM 342 C LYS A 21 8.597 -3.781 -0.662 1.00 0.00 C ATOM 343 O LYS A 21 9.674 -4.316 -0.407 1.00 0.00 O ATOM 344 CB LYS A 21 7.165 -3.247 1.394 1.00 0.00 C ATOM 345 CG LYS A 21 7.950 -4.243 2.249 1.00 0.00 C ATOM 346 CD LYS A 21 7.158 -4.636 3.498 1.00 0.00 C ATOM 347 CE LYS A 21 7.793 -5.842 4.194 1.00 0.00 C ATOM 348 NZ LYS A 21 9.116 -5.480 4.750 1.00 0.00 N ATOM 0 H LYS A 21 6.273 -1.759 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 21 8.880 -2.212 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.813 -2.426 2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.282 -3.734 0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.176 -5.133 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.904 -3.804 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.118 -3.793 4.188 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.130 -4.871 3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.140 -6.194 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.902 -6.663 3.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.496 -6.282 5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.767 -5.247 3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.016 -4.656 5.377 1.00 0.00 H new ATOM 362 N ALA A 22 7.845 -4.072 -1.713 1.00 0.00 N ATOM 363 CA ALA A 22 8.223 -5.129 -2.636 1.00 0.00 C ATOM 364 C ALA A 22 9.112 -4.546 -3.736 1.00 0.00 C ATOM 365 O ALA A 22 9.480 -5.247 -4.677 1.00 0.00 O ATOM 366 CB ALA A 22 6.964 -5.794 -3.194 1.00 0.00 C ATOM 0 H ALA A 22 6.975 -3.594 -1.946 1.00 0.00 H new ATOM 0 HA ALA A 22 8.798 -5.900 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.248 -6.587 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.383 -6.218 -2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.363 -5.052 -3.719 1.00 0.00 H new