USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -121:sc= 0 (180deg=-0.00243) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.355 -4.039 3.012 1.00 0.00 N ATOM 187 CA TRP A 11 3.319 -3.237 1.781 1.00 0.00 C ATOM 188 C TRP A 11 1.924 -3.212 1.139 1.00 0.00 C ATOM 189 O TRP A 11 1.533 -2.186 0.580 1.00 0.00 O ATOM 190 CB TRP A 11 4.372 -3.721 0.779 1.00 0.00 C ATOM 191 CG TRP A 11 5.779 -3.302 1.075 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.565 -3.739 2.087 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.578 -2.327 0.346 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.798 -3.112 2.019 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.863 -2.236 0.955 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.331 -1.508 -0.774 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.863 -1.383 0.464 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.324 -0.647 -1.278 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.590 -0.585 -0.664 1.00 0.00 C ATOM 0 HA TRP A 11 3.557 -2.212 2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.336 -4.810 0.737 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.102 -3.355 -0.212 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.275 -4.465 2.832 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.563 -3.277 2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.364 -1.542 -1.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.829 -1.339 0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.114 -0.031 -2.140 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.350 0.073 -1.058 1.00 0.00 H new ATOM 210 N LEU A 12 1.138 -4.287 1.293 1.00 0.00 N ATOM 211 CA LEU A 12 -0.249 -4.374 0.820 1.00 0.00 C ATOM 212 C LEU A 12 -1.126 -3.230 1.354 1.00 0.00 C ATOM 213 O LEU A 12 -2.044 -2.796 0.661 1.00 0.00 O ATOM 214 CB LEU A 12 -0.885 -5.722 1.212 1.00 0.00 C ATOM 215 CG LEU A 12 -0.100 -6.994 0.850 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.929 -8.235 1.183 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.309 -7.062 -0.620 1.00 0.00 C ATOM 0 H LEU A 12 1.456 -5.137 1.759 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.204 -4.290 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.048 -5.719 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.866 -5.784 0.741 1.00 0.00 H new ATOM 0 HG LEU A 12 0.814 -6.960 1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.364 -9.130 0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.156 -8.246 2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.859 -8.215 0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.859 -7.985 -0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.582 -7.040 -1.247 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.943 -6.209 -0.861 1.00 0.00 H new ATOM 229 N TRP A 13 -0.839 -2.717 2.555 1.00 0.00 N ATOM 230 CA TRP A 13 -1.584 -1.616 3.173 1.00 0.00 C ATOM 231 C TRP A 13 -1.507 -0.332 2.346 1.00 0.00 C ATOM 232 O TRP A 13 -2.542 0.229 1.994 1.00 0.00 O ATOM 233 CB TRP A 13 -1.075 -1.367 4.593 1.00 0.00 C ATOM 234 CG TRP A 13 -1.898 -0.384 5.369 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.060 -0.661 6.003 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.663 1.045 5.561 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.554 0.494 6.586 1.00 0.00 N ATOM 238 CE2 TRP A 13 -2.733 1.577 6.342 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.663 1.950 5.143 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -2.802 2.933 6.698 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -0.724 3.314 5.491 1.00 0.00 C ATOM 242 CH2 TRP A 13 -1.786 3.805 6.271 1.00 0.00 C ATOM 0 H TRP A 13 -0.072 -3.060 3.133 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.632 -1.912 3.212 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.054 -2.314 5.132 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.048 -1.006 4.542 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.530 -1.632 6.048 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.417 0.539 7.128 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.163 1.591 4.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.625 3.301 7.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.051 3.988 5.156 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.821 4.850 6.541 1.00 0.00 H new ATOM 253 N TYR A 14 -0.297 0.111 1.987 1.00 0.00 N ATOM 254 CA TYR A 14 -0.090 1.286 1.131 1.00 0.00 C ATOM 255 C TYR A 14 -0.707 1.098 -0.260 1.00 0.00 C ATOM 256 O TYR A 14 -1.226 2.053 -0.836 1.00 0.00 O ATOM 257 CB TYR A 14 1.407 1.595 0.991 1.00 0.00 C ATOM 258 CG TYR A 14 2.149 1.737 2.305 1.00 0.00 C ATOM 259 CD1 TYR A 14 2.095 2.942 3.032 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.884 0.647 2.805 1.00 0.00 C ATOM 261 CE1 TYR A 14 2.779 3.055 4.260 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.566 0.753 4.032 1.00 0.00 C ATOM 263 CZ TYR A 14 3.521 1.960 4.760 1.00 0.00 C ATOM 264 OH TYR A 14 4.199 2.061 5.937 1.00 0.00 O ATOM 0 H TYR A 14 0.570 -0.337 2.283 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.592 2.124 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.875 0.801 0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.522 2.518 0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.530 3.779 2.649 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.925 -0.276 2.245 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.736 3.978 4.819 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.123 -0.089 4.415 1.00 0.00 H new ATOM 0 HH TYR A 14 4.652 1.213 6.127 1.00 0.00 H new ATOM 274 N ILE A 15 -0.692 -0.133 -0.791 1.00 0.00 N ATOM 275 CA ILE A 15 -1.296 -0.452 -2.095 1.00 0.00 C ATOM 276 C ILE A 15 -2.824 -0.356 -2.017 1.00 0.00 C ATOM 277 O ILE A 15 -3.432 0.298 -2.859 1.00 0.00 O ATOM 278 CB ILE A 15 -0.817 -1.814 -2.644 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.723 -1.891 -2.762 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.475 -2.099 -4.005 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.373 -1.002 -3.834 1.00 0.00 C ATOM 0 H ILE A 15 -0.262 -0.935 -0.330 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.954 0.293 -2.814 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.122 -2.578 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.153 -1.629 -1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.999 -2.926 -2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.129 -3.062 -4.382 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.558 -2.123 -3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.204 -1.315 -4.712 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.454 -1.144 -3.819 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.985 -1.273 -4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.142 0.043 -3.629 1.00 0.00 H new ATOM 293 N LYS A 16 -3.466 -0.955 -1.004 1.00 0.00 N ATOM 294 CA LYS A 16 -4.922 -0.820 -0.796 1.00 0.00 C ATOM 295 C LYS A 16 -5.303 0.644 -0.521 1.00 0.00 C ATOM 296 O LYS A 16 -6.259 1.155 -1.108 1.00 0.00 O ATOM 297 CB LYS A 16 -5.423 -1.736 0.338 1.00 0.00 C ATOM 298 CG LYS A 16 -5.871 -3.137 -0.128 1.00 0.00 C ATOM 299 CD LYS A 16 -4.865 -4.263 0.151 1.00 0.00 C ATOM 300 CE LYS A 16 -5.553 -5.610 -0.118 1.00 0.00 C ATOM 301 NZ LYS A 16 -4.672 -6.769 0.182 1.00 0.00 N ATOM 0 H LYS A 16 -3.001 -1.541 -0.311 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.413 -1.137 -1.716 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.629 -1.848 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.259 -1.249 0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.814 -3.382 0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.067 -3.102 -1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.987 -4.153 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.519 -4.214 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.458 -5.679 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.863 -5.654 -1.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.182 -7.653 -0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.820 -6.721 -0.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.396 -6.745 1.185 1.00 0.00 H new ATOM 315 N LEU A 17 -4.541 1.340 0.329 1.00 0.00 N ATOM 316 CA LEU A 17 -4.734 2.757 0.646 1.00 0.00 C ATOM 317 C LEU A 17 -4.572 3.673 -0.573 1.00 0.00 C ATOM 318 O LEU A 17 -5.267 4.680 -0.647 1.00 0.00 O ATOM 319 CB LEU A 17 -3.804 3.181 1.795 1.00 0.00 C ATOM 320 CG LEU A 17 -4.038 4.646 2.229 1.00 0.00 C ATOM 321 CD1 LEU A 17 -4.182 4.764 3.742 1.00 0.00 C ATOM 322 CD2 LEU A 17 -2.894 5.558 1.782 1.00 0.00 C ATOM 0 H LEU A 17 -3.755 0.923 0.827 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.768 2.873 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.961 2.522 2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.767 3.058 1.484 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.963 4.961 1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.345 5.807 4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.031 4.166 4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.273 4.403 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.095 6.579 2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.960 5.214 2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.811 5.531 0.696 1.00 0.00 H new ATOM 334 N PHE A 18 -3.729 3.332 -1.551 1.00 0.00 N ATOM 335 CA PHE A 18 -3.605 4.104 -2.791 1.00 0.00 C ATOM 336 C PHE A 18 -4.968 4.326 -3.465 1.00 0.00 C ATOM 337 O PHE A 18 -5.240 5.440 -3.897 1.00 0.00 O ATOM 338 CB PHE A 18 -2.578 3.471 -3.741 1.00 0.00 C ATOM 339 CG PHE A 18 -2.507 4.105 -5.123 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.464 5.507 -5.284 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.507 3.276 -6.262 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.402 6.068 -6.571 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.457 3.839 -7.548 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.402 5.233 -7.702 1.00 0.00 C ATOM 0 H PHE A 18 -3.116 2.518 -1.507 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.228 5.092 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.593 3.530 -3.279 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.814 2.413 -3.854 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.479 6.150 -4.416 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.546 2.203 -6.146 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.354 7.140 -6.691 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.461 3.199 -8.418 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.360 5.665 -8.691 1.00 0.00 H new ATOM 354 N ILE A 19 -5.866 3.334 -3.477 1.00 0.00 N ATOM 355 CA ILE A 19 -7.237 3.482 -4.001 1.00 0.00 C ATOM 356 C ILE A 19 -8.123 4.348 -3.072 1.00 0.00 C ATOM 357 O ILE A 19 -9.006 5.074 -3.533 1.00 0.00 O ATOM 358 CB ILE A 19 -7.888 2.096 -4.231 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.159 1.202 -5.269 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.348 2.276 -4.687 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.903 0.487 -4.761 1.00 0.00 C ATOM 0 H ILE A 19 -5.665 2.399 -3.122 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.162 3.999 -4.958 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.820 1.584 -3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.861 0.451 -5.632 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.883 1.820 -6.124 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.802 1.298 -4.848 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.905 2.813 -3.920 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.371 2.844 -5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.473 -0.109 -5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.174 1.225 -4.427 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.167 -0.164 -3.928 1.00 0.00 H new ATOM 373 N MET A 20 -7.893 4.308 -1.758 1.00 0.00 N ATOM 374 CA MET A 20 -8.640 5.086 -0.762 1.00 0.00 C ATOM 375 C MET A 20 -8.320 6.590 -0.831 1.00 0.00 C ATOM 376 O MET A 20 -9.236 7.413 -0.850 1.00 0.00 O ATOM 377 CB MET A 20 -8.363 4.540 0.648 1.00 0.00 C ATOM 378 CG MET A 20 -8.872 3.102 0.834 1.00 0.00 C ATOM 379 SD MET A 20 -10.647 2.994 1.191 1.00 0.00 S ATOM 380 CE MET A 20 -10.615 3.404 2.962 1.00 0.00 C ATOM 0 H MET A 20 -7.167 3.722 -1.346 1.00 0.00 H new ATOM 0 HA MET A 20 -9.700 4.977 -0.991 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.291 4.570 0.841 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.838 5.188 1.385 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.657 2.531 -0.069 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.318 2.633 1.647 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.043 2.581 3.534 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.585 3.569 3.279 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.197 4.309 3.137 1.00 0.00 H new ATOM 390 N ILE A 21 -7.032 6.963 -0.886 1.00 0.00 N ATOM 391 CA ILE A 21 -6.574 8.365 -0.962 1.00 0.00 C ATOM 392 C ILE A 21 -7.002 9.054 -2.271 1.00 0.00 C ATOM 393 O ILE A 21 -7.440 10.205 -2.246 1.00 0.00 O ATOM 394 CB ILE A 21 -5.051 8.471 -0.694 1.00 0.00 C ATOM 395 CG1 ILE A 21 -4.620 9.949 -0.570 1.00 0.00 C ATOM 396 CG2 ILE A 21 -4.193 7.737 -1.738 1.00 0.00 C ATOM 397 CD1 ILE A 21 -3.168 10.133 -0.111 1.00 0.00 C ATOM 0 H ILE A 21 -6.265 6.291 -0.879 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.076 8.916 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.872 7.965 0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.751 10.438 -1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.281 10.453 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.138 7.853 -1.489 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.451 6.678 -1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.381 8.159 -2.725 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.939 11.197 -0.047 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.035 9.674 0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.497 9.659 -0.828 1.00 0.00 H new ATOM 409 N VAL A 22 -6.926 8.353 -3.409 1.00 0.00 N ATOM 410 CA VAL A 22 -7.380 8.858 -4.721 1.00 0.00 C ATOM 411 C VAL A 22 -8.905 8.952 -4.842 1.00 0.00 C ATOM 412 O VAL A 22 -9.403 9.851 -5.516 1.00 0.00 O ATOM 413 CB VAL A 22 -6.850 7.996 -5.883 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.329 8.016 -5.967 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.355 6.560 -5.847 1.00 0.00 C ATOM 0 H VAL A 22 -6.544 7.408 -3.451 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.968 9.865 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.253 8.458 -6.784 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.002 7.394 -6.801 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.987 9.039 -6.121 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.908 7.629 -5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.944 6.008 -6.693 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.040 6.087 -4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.443 6.556 -5.905 1.00 0.00 H new ATOM 425 N GLY A 23 -9.646 8.020 -4.231 1.00 0.00 N ATOM 426 CA GLY A 23 -11.078 7.776 -4.427 1.00 0.00 C ATOM 427 C GLY A 23 -11.482 7.711 -5.904 1.00 0.00 C ATOM 428 O GLY A 23 -11.372 6.663 -6.540 1.00 0.00 O ATOM 0 H GLY A 23 -9.239 7.381 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.350 6.839 -3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.645 8.567 -3.936 1.00 0.00 H new ATOM 432 N GLY A 24 -11.913 8.842 -6.470 1.00 0.00 N ATOM 433 CA GLY A 24 -12.298 8.969 -7.880 1.00 0.00 C ATOM 434 C GLY A 24 -11.128 8.922 -8.875 1.00 0.00 C ATOM 435 O GLY A 24 -11.325 8.495 -10.014 1.00 0.00 O ATOM 0 H GLY A 24 -12.006 9.714 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.997 8.169 -8.125 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.832 9.910 -8.013 1.00 0.00 H new ATOM 439 N LEU A 25 -9.907 9.311 -8.472 1.00 0.00 N ATOM 440 CA LEU A 25 -8.731 9.317 -9.368 1.00 0.00 C ATOM 441 C LEU A 25 -8.112 7.916 -9.577 1.00 0.00 C ATOM 442 O LEU A 25 -7.138 7.785 -10.318 1.00 0.00 O ATOM 443 CB LEU A 25 -7.646 10.338 -8.943 1.00 0.00 C ATOM 444 CG LEU A 25 -8.093 11.638 -8.256 1.00 0.00 C ATOM 445 CD1 LEU A 25 -6.863 12.476 -7.912 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.031 12.476 -9.128 1.00 0.00 C ATOM 0 H LEU A 25 -9.705 9.628 -7.524 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.126 9.642 -10.331 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.956 9.828 -8.271 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.080 10.611 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.641 11.354 -7.358 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.176 13.399 -7.424 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.215 11.913 -7.240 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.318 12.715 -8.825 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.314 13.382 -8.592 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.523 12.746 -10.054 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.925 11.898 -9.361 1.00 0.00 H new ATOM 458 N VAL A 26 -8.671 6.862 -8.959 1.00 0.00 N ATOM 459 CA VAL A 26 -8.208 5.457 -9.046 1.00 0.00 C ATOM 460 C VAL A 26 -7.983 4.978 -10.483 1.00 0.00 C ATOM 461 O VAL A 26 -7.038 4.239 -10.767 1.00 0.00 O ATOM 462 CB VAL A 26 -9.185 4.515 -8.301 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.582 4.418 -8.929 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.609 3.105 -8.177 1.00 0.00 C ATOM 0 H VAL A 26 -9.490 6.964 -8.360 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.234 5.424 -8.559 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.304 4.973 -7.319 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.198 3.737 -8.342 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.044 5.405 -8.943 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.497 4.043 -9.949 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.318 2.467 -7.649 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.425 2.698 -9.171 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.672 3.142 -7.622 1.00 0.00 H new ATOM 474 N LYS A 27 -8.839 5.437 -11.399 1.00 0.00 N ATOM 475 CA LYS A 27 -8.855 5.075 -12.819 1.00 0.00 C ATOM 476 C LYS A 27 -7.699 5.678 -13.643 1.00 0.00 C ATOM 477 O LYS A 27 -7.492 5.236 -14.775 1.00 0.00 O ATOM 478 CB LYS A 27 -10.233 5.478 -13.386 1.00 0.00 C ATOM 479 CG LYS A 27 -10.867 4.342 -14.196 1.00 0.00 C ATOM 480 CD LYS A 27 -12.268 4.743 -14.674 1.00 0.00 C ATOM 481 CE LYS A 27 -12.836 3.669 -15.607 1.00 0.00 C ATOM 482 NZ LYS A 27 -14.183 4.043 -16.111 1.00 0.00 N ATOM 0 H LYS A 27 -9.574 6.102 -11.160 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.697 4.000 -12.900 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.897 5.755 -12.567 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.123 6.359 -14.019 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.238 4.103 -15.053 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.928 3.441 -13.585 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.928 4.877 -13.817 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.223 5.700 -15.194 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.159 3.522 -16.449 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.896 2.719 -15.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.539 3.295 -16.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.834 4.159 -15.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.120 4.937 -16.638 1.00 0.00 H new ATOM 496 N LYS A 28 -6.961 6.654 -13.083 1.00 0.00 N ATOM 497 CA LYS A 28 -5.956 7.534 -13.723 1.00 0.00 C ATOM 498 C LYS A 28 -6.287 7.882 -15.191 1.00 0.00 C ATOM 499 O LYS A 28 -7.210 8.704 -15.388 1.00 0.00 O ATOM 500 CB LYS A 28 -4.527 6.981 -13.525 1.00 0.00 C ATOM 501 CG LYS A 28 -3.946 7.226 -12.116 1.00 0.00 C ATOM 502 CD LYS A 28 -2.435 7.501 -12.222 1.00 0.00 C ATOM 503 CE LYS A 28 -1.778 7.676 -10.849 1.00 0.00 C ATOM 504 NZ LYS A 28 -0.296 7.737 -10.962 1.00 0.00 N ATOM 505 OXT LYS A 28 -5.625 7.381 -16.131 1.00 0.00 O ATOM 0 H LYS A 28 -7.057 6.868 -12.090 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.998 8.494 -13.208 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.533 5.909 -13.722 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.867 7.437 -14.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.448 8.072 -11.647 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.124 6.358 -11.482 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.954 6.677 -12.750 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.272 8.399 -12.817 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.147 8.589 -10.381 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.061 6.848 -10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.120 7.856 -10.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.056 6.856 -11.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.026 8.542 -11.562 1.00 0.00 H new