USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 THR OG1 : rot 129:sc= -2.76! USER MOD Single : A 16 GLN : amide:sc= -3.35! C(o=-3.3!,f=-3.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.02! C(o=-5.3!,f=-4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0949 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= -0.0034 (180deg=-0.168) USER MOD Single : A 23 TYR OH : rot 1:sc= -0.676! USER MOD Single : A 26 SER OG : rot 42:sc= 1.25 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.463 10.055 0.771 1.00 1.00 N ATOM 187 CA CYS A 12 0.569 8.658 0.296 1.00 1.00 C ATOM 188 C CYS A 12 0.708 7.752 1.541 1.00 1.00 C ATOM 189 O CYS A 12 1.686 7.778 2.267 1.00 1.00 O ATOM 190 CB CYS A 12 1.788 8.573 -0.650 1.00 1.00 C ATOM 191 SG CYS A 12 3.205 7.642 -0.020 1.00 1.00 S ATOM 0 HA CYS A 12 -0.307 8.329 -0.262 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.466 8.120 -1.588 1.00 1.00 H new ATOM 0 HB3 CYS A 12 2.116 9.586 -0.882 1.00 1.00 H new ATOM 196 N THR A 13 -0.306 6.974 1.779 1.00 1.00 N ATOM 197 CA THR A 13 -0.337 6.044 2.931 1.00 1.00 C ATOM 198 C THR A 13 -0.959 4.762 2.403 1.00 1.00 C ATOM 199 O THR A 13 -1.761 4.853 1.490 1.00 1.00 O ATOM 200 CB THR A 13 -1.213 6.661 4.063 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.480 6.024 4.029 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.601 8.119 3.820 1.00 1.00 C ATOM 0 H THR A 13 -1.144 6.946 1.199 1.00 1.00 H new ATOM 0 HA THR A 13 0.653 5.856 3.347 1.00 1.00 H new ATOM 0 HB THR A 13 -0.626 6.552 4.975 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.708 5.702 4.926 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.209 8.477 4.651 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.700 8.727 3.742 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.171 8.194 2.894 1.00 1.00 H new ATOM 210 N ALA A 14 -0.651 3.613 2.942 1.00 1.00 N ATOM 211 CA ALA A 14 -1.312 2.408 2.372 1.00 1.00 C ATOM 212 C ALA A 14 -2.761 2.425 2.923 1.00 1.00 C ATOM 213 O ALA A 14 -3.521 1.495 2.743 1.00 1.00 O ATOM 214 CB ALA A 14 -0.593 1.127 2.841 1.00 1.00 C ATOM 0 H ALA A 14 -0.003 3.459 3.714 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.287 2.418 1.282 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.089 0.255 2.415 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.446 1.151 2.511 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.627 1.068 3.929 1.00 1.00 H new ATOM 220 N PHE A 15 -3.112 3.494 3.597 1.00 1.00 N ATOM 221 CA PHE A 15 -4.454 3.667 4.177 1.00 1.00 C ATOM 222 C PHE A 15 -5.239 4.468 3.150 1.00 1.00 C ATOM 223 O PHE A 15 -6.370 4.828 3.391 1.00 1.00 O ATOM 224 CB PHE A 15 -4.335 4.425 5.495 1.00 1.00 C ATOM 225 CG PHE A 15 -2.974 4.163 6.151 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.450 2.884 6.187 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.251 5.201 6.686 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.223 2.650 6.743 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.020 4.975 7.246 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.496 3.696 7.281 1.00 1.00 C ATOM 0 H PHE A 15 -2.485 4.280 3.768 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.949 2.720 4.391 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.459 5.493 5.318 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.134 4.119 6.170 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -3.015 2.062 5.772 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.655 6.202 6.665 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.821 1.648 6.762 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.458 5.799 7.661 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.472 3.516 7.724 1.00 1.00 H new ATOM 240 N GLN A 16 -4.594 4.769 2.055 1.00 1.00 N ATOM 241 CA GLN A 16 -5.243 5.518 0.952 1.00 1.00 C ATOM 242 C GLN A 16 -4.562 5.265 -0.393 1.00 1.00 C ATOM 243 O GLN A 16 -5.190 4.735 -1.286 1.00 1.00 O ATOM 244 CB GLN A 16 -5.232 7.023 1.178 1.00 1.00 C ATOM 245 CG GLN A 16 -4.608 7.397 2.493 1.00 1.00 C ATOM 246 CD GLN A 16 -4.550 8.912 2.604 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.165 9.469 3.610 1.00 1.00 O ATOM 248 NE2 GLN A 16 -4.917 9.632 1.590 1.00 1.00 N ATOM 0 H GLN A 16 -3.621 4.519 1.880 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.269 5.151 0.938 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.685 7.506 0.368 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.254 7.401 1.142 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.189 6.982 3.316 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.605 6.976 2.566 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -5.244 9.181 0.736 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -4.879 10.650 1.647 1.00 1.00 H new ATOM 257 N CYS A 17 -3.302 5.637 -0.482 1.00 1.00 N ATOM 258 CA CYS A 17 -2.477 5.487 -1.722 1.00 1.00 C ATOM 259 C CYS A 17 -2.885 4.327 -2.565 1.00 1.00 C ATOM 260 O CYS A 17 -2.982 4.418 -3.771 1.00 1.00 O ATOM 261 CB CYS A 17 -0.947 5.324 -1.395 1.00 1.00 C ATOM 262 SG CYS A 17 0.004 6.571 -2.287 1.00 1.00 S ATOM 0 H CYS A 17 -2.793 6.058 0.295 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.651 6.409 -2.277 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.782 5.426 -0.322 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.610 4.326 -1.676 1.00 1.00 H new ATOM 267 N LYS A 18 -3.097 3.258 -1.862 1.00 1.00 N ATOM 268 CA LYS A 18 -3.511 1.991 -2.500 1.00 1.00 C ATOM 269 C LYS A 18 -3.711 0.899 -1.441 1.00 1.00 C ATOM 270 O LYS A 18 -2.907 -0.005 -1.334 1.00 1.00 O ATOM 271 CB LYS A 18 -2.407 1.602 -3.533 1.00 1.00 C ATOM 272 CG LYS A 18 -2.875 0.424 -4.407 1.00 1.00 C ATOM 273 CD LYS A 18 -4.076 0.811 -5.303 1.00 1.00 C ATOM 274 CE LYS A 18 -3.610 1.367 -6.650 1.00 1.00 C ATOM 275 NZ LYS A 18 -4.606 0.981 -7.693 1.00 1.00 N ATOM 0 H LYS A 18 -2.998 3.210 -0.848 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.466 2.106 -3.013 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.173 2.460 -4.164 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.490 1.332 -3.009 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.049 0.086 -5.033 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -3.154 -0.414 -3.768 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.706 -0.063 -5.467 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.688 1.555 -4.793 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.516 2.452 -6.600 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.626 0.973 -6.902 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -4.303 1.352 -8.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -4.674 -0.056 -7.742 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.536 1.377 -7.449 1.00 1.00 H new ATOM 289 N HIS A 19 -4.774 1.016 -0.695 1.00 1.00 N ATOM 290 CA HIS A 19 -5.124 0.037 0.382 1.00 1.00 C ATOM 291 C HIS A 19 -4.651 -1.418 0.181 1.00 1.00 C ATOM 292 O HIS A 19 -3.638 -1.855 0.711 1.00 1.00 O ATOM 293 CB HIS A 19 -6.645 0.071 0.515 1.00 1.00 C ATOM 294 CG HIS A 19 -7.126 1.417 1.025 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.413 2.552 0.305 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.330 1.616 2.288 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.806 3.475 1.137 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.733 2.854 2.287 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.443 1.780 -0.790 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.589 0.350 1.278 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.101 -0.137 -0.453 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.970 -0.715 1.196 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.201 0.938 3.119 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.113 4.490 0.931 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.984 3.326 3.156 1.00 1.00 H new ATOM 306 N SER A 20 -5.404 -2.158 -0.585 1.00 1.00 N ATOM 307 CA SER A 20 -5.046 -3.570 -0.841 1.00 1.00 C ATOM 308 C SER A 20 -3.922 -3.645 -1.868 1.00 1.00 C ATOM 309 O SER A 20 -4.088 -4.033 -3.011 1.00 1.00 O ATOM 310 CB SER A 20 -6.299 -4.313 -1.345 1.00 1.00 C ATOM 311 OG SER A 20 -7.399 -3.434 -1.100 1.00 1.00 O ATOM 0 H SER A 20 -6.256 -1.838 -1.045 1.00 1.00 H new ATOM 0 HA SER A 20 -4.694 -4.040 0.077 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.214 -4.547 -2.406 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.430 -5.259 -0.820 1.00 1.00 H new ATOM 0 HG SER A 20 -8.229 -3.856 -1.404 1.00 1.00 H new ATOM 317 N ALA A 21 -2.781 -3.239 -1.398 1.00 1.00 N ATOM 318 CA ALA A 21 -1.545 -3.231 -2.211 1.00 1.00 C ATOM 319 C ALA A 21 -0.345 -2.999 -1.347 1.00 1.00 C ATOM 320 O ALA A 21 0.736 -3.170 -1.863 1.00 1.00 O ATOM 321 CB ALA A 21 -1.586 -2.140 -3.261 1.00 1.00 C ATOM 0 H ALA A 21 -2.653 -2.899 -0.445 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.477 -4.205 -2.696 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.664 -2.160 -3.842 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.436 -2.304 -3.923 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.687 -1.170 -2.774 1.00 1.00 H new ATOM 327 N LYS A 22 -0.528 -2.618 -0.106 1.00 1.00 N ATOM 328 CA LYS A 22 0.678 -2.393 0.756 1.00 1.00 C ATOM 329 C LYS A 22 1.649 -3.579 0.620 1.00 1.00 C ATOM 330 O LYS A 22 2.836 -3.417 0.452 1.00 1.00 O ATOM 331 CB LYS A 22 0.213 -2.202 2.226 1.00 1.00 C ATOM 332 CG LYS A 22 -0.498 -3.411 2.849 1.00 1.00 C ATOM 333 CD LYS A 22 -0.930 -2.970 4.270 1.00 1.00 C ATOM 334 CE LYS A 22 -1.683 -4.125 4.972 1.00 1.00 C ATOM 335 NZ LYS A 22 -3.015 -4.300 4.312 1.00 1.00 N ATOM 0 H LYS A 22 -1.431 -2.456 0.339 1.00 1.00 H new ATOM 0 HA LYS A 22 1.209 -1.496 0.438 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.082 -1.958 2.836 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.458 -1.344 2.269 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.362 -3.705 2.253 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.167 -4.274 2.894 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.055 -2.686 4.854 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.571 -2.090 4.208 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -1.105 -5.047 4.908 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.812 -3.903 6.031 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.622 -4.898 4.908 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -3.463 -3.371 4.183 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.886 -4.754 3.385 1.00 1.00 H new ATOM 349 N TYR A 23 1.076 -4.748 0.660 1.00 1.00 N ATOM 350 CA TYR A 23 1.856 -6.022 0.550 1.00 1.00 C ATOM 351 C TYR A 23 2.429 -6.267 -0.867 1.00 1.00 C ATOM 352 O TYR A 23 3.051 -7.275 -1.128 1.00 1.00 O ATOM 353 CB TYR A 23 0.908 -7.163 0.982 1.00 1.00 C ATOM 354 CG TYR A 23 -0.376 -7.120 0.143 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.458 -6.358 0.540 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.458 -7.841 -1.031 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.598 -6.318 -0.224 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.601 -7.801 -1.794 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.676 -7.036 -1.392 1.00 1.00 C ATOM 360 OH TYR A 23 -3.815 -6.970 -2.166 1.00 1.00 O ATOM 0 H TYR A 23 0.071 -4.882 0.767 1.00 1.00 H new ATOM 0 HA TYR A 23 2.733 -5.969 1.195 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.403 -8.126 0.856 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.665 -7.065 2.040 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.407 -5.790 1.457 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.381 -8.440 -1.352 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.438 -5.719 0.095 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -1.657 -8.370 -2.710 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.457 -6.357 -1.751 1.00 1.00 H new ATOM 370 N ARG A 24 2.174 -5.321 -1.729 1.00 1.00 N ATOM 371 CA ARG A 24 2.641 -5.336 -3.144 1.00 1.00 C ATOM 372 C ARG A 24 3.753 -4.312 -3.319 1.00 1.00 C ATOM 373 O ARG A 24 4.819 -4.665 -3.780 1.00 1.00 O ATOM 374 CB ARG A 24 1.519 -4.962 -4.102 1.00 1.00 C ATOM 375 CG ARG A 24 1.314 -6.085 -5.124 1.00 1.00 C ATOM 376 CD ARG A 24 -0.138 -6.440 -5.086 1.00 1.00 C ATOM 377 NE ARG A 24 -0.924 -5.194 -5.388 1.00 1.00 N ATOM 378 CZ ARG A 24 -2.101 -4.991 -4.865 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.512 -5.792 -3.932 1.00 1.00 N ATOM 380 NH2 ARG A 24 -2.824 -3.998 -5.283 1.00 1.00 N ATOM 0 H ARG A 24 1.629 -4.492 -1.493 1.00 1.00 H new ATOM 0 HA ARG A 24 2.988 -6.345 -3.367 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.597 -4.790 -3.547 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.761 -4.031 -4.615 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.607 -5.758 -6.122 1.00 1.00 H new ATOM 0 HG3 ARG A 24 1.930 -6.950 -4.878 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.360 -7.218 -5.816 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -0.409 -6.835 -4.107 1.00 1.00 H new ATOM 0 HE ARG A 24 -0.528 -4.493 -6.015 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -1.918 -6.561 -3.622 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -3.429 -5.653 -3.508 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -2.471 -3.383 -6.016 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -3.746 -3.833 -4.879 1.00 1.00 H new ATOM 394 N LEU A 25 3.476 -3.086 -2.953 1.00 1.00 N ATOM 395 CA LEU A 25 4.542 -2.072 -3.110 1.00 1.00 C ATOM 396 C LEU A 25 5.430 -2.298 -1.901 1.00 1.00 C ATOM 397 O LEU A 25 6.539 -2.780 -2.001 1.00 1.00 O ATOM 398 CB LEU A 25 3.977 -0.608 -3.094 1.00 1.00 C ATOM 399 CG LEU A 25 2.415 -0.432 -3.009 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.618 -1.111 -4.155 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.919 -0.743 -1.682 1.00 1.00 C ATOM 0 H LEU A 25 2.590 -2.758 -2.567 1.00 1.00 H new ATOM 0 HA LEU A 25 5.059 -2.175 -4.064 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.421 -0.086 -2.247 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.324 -0.104 -3.996 1.00 1.00 H new ATOM 0 HG LEU A 25 2.225 0.628 -3.179 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.552 -0.935 -4.011 1.00 1.00 H new ATOM 0 HD12 LEU A 25 1.929 -0.692 -5.112 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.813 -2.183 -4.148 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.837 -0.611 -1.658 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.164 -1.776 -1.435 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.382 -0.076 -0.955 1.00 1.00 H new ATOM 413 N SER A 26 4.870 -1.914 -0.793 1.00 1.00 N ATOM 414 CA SER A 26 5.503 -2.020 0.554 1.00 1.00 C ATOM 415 C SER A 26 4.461 -1.391 1.482 1.00 1.00 C ATOM 416 O SER A 26 4.023 -1.939 2.475 1.00 1.00 O ATOM 417 CB SER A 26 6.837 -1.221 0.579 1.00 1.00 C ATOM 418 OG SER A 26 7.818 -2.182 0.212 1.00 1.00 O ATOM 0 H SER A 26 3.937 -1.503 -0.765 1.00 1.00 H new ATOM 0 HA SER A 26 5.756 -3.040 0.841 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.815 -0.385 -0.120 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.035 -0.805 1.567 1.00 1.00 H new ATOM 0 HG SER A 26 7.476 -2.735 -0.521 1.00 1.00 H new ATOM 424 N PHE A 27 4.111 -0.211 1.043 1.00 1.00 N ATOM 425 CA PHE A 27 3.121 0.672 1.711 1.00 1.00 C ATOM 426 C PHE A 27 2.496 1.631 0.683 1.00 1.00 C ATOM 427 O PHE A 27 1.292 1.735 0.581 1.00 1.00 O ATOM 428 CB PHE A 27 3.798 1.509 2.781 1.00 1.00 C ATOM 429 CG PHE A 27 4.233 0.641 3.967 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.302 -0.080 4.693 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.569 0.565 4.319 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.698 -0.865 5.752 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.962 -0.222 5.380 1.00 1.00 C ATOM 434 CZ PHE A 27 5.030 -0.938 6.100 1.00 1.00 C ATOM 0 H PHE A 27 4.501 0.196 0.193 1.00 1.00 H new ATOM 0 HA PHE A 27 2.353 0.041 2.160 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.667 2.013 2.357 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.115 2.286 3.126 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.257 -0.027 4.427 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.306 1.124 3.761 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.964 -1.425 6.312 1.00 1.00 H new ATOM 0 HE2 PHE A 27 7.007 -0.278 5.649 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.341 -1.553 6.932 1.00 1.00 H new ATOM 444 N CYS A 28 3.343 2.290 -0.059 1.00 1.00 N ATOM 445 CA CYS A 28 2.893 3.273 -1.103 1.00 1.00 C ATOM 446 C CYS A 28 3.345 2.957 -2.545 1.00 1.00 C ATOM 447 O CYS A 28 4.417 2.423 -2.746 1.00 1.00 O ATOM 448 CB CYS A 28 3.441 4.639 -0.722 1.00 1.00 C ATOM 449 SG CYS A 28 2.471 5.781 0.299 1.00 1.00 S ATOM 0 H CYS A 28 4.356 2.190 0.012 1.00 1.00 H new ATOM 0 HA CYS A 28 1.804 3.228 -1.116 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.386 4.471 -0.205 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.674 5.160 -1.651 1.00 1.00 H new ATOM 454 N ARG A 29 2.493 3.302 -3.479 1.00 1.00 N ATOM 455 CA ARG A 29 2.747 3.100 -4.951 1.00 1.00 C ATOM 456 C ARG A 29 1.857 3.912 -5.924 1.00 1.00 C ATOM 457 O ARG A 29 2.298 4.236 -7.007 1.00 1.00 O ATOM 458 CB ARG A 29 2.611 1.605 -5.277 1.00 1.00 C ATOM 459 CG ARG A 29 3.552 1.031 -6.365 1.00 1.00 C ATOM 460 CD ARG A 29 2.744 0.540 -7.519 1.00 1.00 C ATOM 461 NE ARG A 29 2.101 1.784 -7.991 1.00 1.00 N ATOM 462 CZ ARG A 29 2.455 2.273 -9.125 1.00 1.00 C ATOM 463 NH1 ARG A 29 1.815 1.856 -10.177 1.00 1.00 N ATOM 464 NH2 ARG A 29 3.423 3.133 -9.099 1.00 1.00 N ATOM 0 H ARG A 29 1.592 3.734 -3.277 1.00 1.00 H new ATOM 0 HA ARG A 29 3.755 3.481 -5.116 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.774 1.042 -4.358 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.583 1.419 -5.587 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.250 1.799 -6.698 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.147 0.216 -5.952 1.00 1.00 H new ATOM 0 HD2 ARG A 29 3.366 0.084 -8.289 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.012 -0.209 -7.216 1.00 1.00 H new ATOM 0 HE ARG A 29 1.388 2.246 -7.426 1.00 1.00 H new ATOM 0 HH11 ARG A 29 1.067 1.169 -10.080 1.00 1.00 H new ATOM 0 HH12 ARG A 29 2.061 2.216 -11.099 1.00 1.00 H new ATOM 0 HH21 ARG A 29 3.857 3.385 -8.211 1.00 1.00 H new ATOM 0 HH22 ARG A 29 3.751 3.558 -9.966 1.00 1.00 H new ATOM 478 N LYS A 30 0.623 4.224 -5.599 1.00 1.00 N ATOM 479 CA LYS A 30 -0.194 5.035 -6.599 1.00 1.00 C ATOM 480 C LYS A 30 -0.362 6.578 -6.390 1.00 1.00 C ATOM 481 O LYS A 30 -0.287 7.320 -7.352 1.00 1.00 O ATOM 482 CB LYS A 30 -1.613 4.405 -6.698 1.00 1.00 C ATOM 483 CG LYS A 30 -2.591 5.273 -7.580 1.00 1.00 C ATOM 484 CD LYS A 30 -1.968 5.514 -8.987 1.00 1.00 C ATOM 485 CE LYS A 30 -2.331 6.928 -9.559 1.00 1.00 C ATOM 486 NZ LYS A 30 -3.637 6.907 -10.300 1.00 1.00 N ATOM 0 H LYS A 30 0.151 3.973 -4.730 1.00 1.00 H new ATOM 0 HA LYS A 30 0.410 4.975 -7.505 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.535 3.404 -7.123 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.030 4.295 -5.697 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.551 4.766 -7.680 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.785 6.228 -7.091 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -0.884 5.416 -8.925 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.318 4.744 -9.675 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.387 7.648 -8.742 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -1.538 7.265 -10.227 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.845 7.859 -10.664 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.575 6.238 -11.094 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.397 6.609 -9.656 1.00 1.00 H new ATOM 500 N THR A 31 -0.588 7.025 -5.189 1.00 1.00 N ATOM 501 CA THR A 31 -0.766 8.505 -4.868 1.00 1.00 C ATOM 502 C THR A 31 0.519 9.039 -4.213 1.00 1.00 C ATOM 503 O THR A 31 0.656 10.142 -3.718 1.00 1.00 O ATOM 504 CB THR A 31 -1.928 8.543 -3.956 1.00 1.00 C ATOM 505 OG1 THR A 31 -3.019 8.052 -4.731 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.330 9.935 -3.471 1.00 1.00 C ATOM 0 H THR A 31 -0.663 6.417 -4.373 1.00 1.00 H new ATOM 0 HA THR A 31 -0.940 9.132 -5.742 1.00 1.00 H new ATOM 0 HB THR A 31 -1.672 7.971 -3.064 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.832 8.047 -4.184 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.192 9.855 -2.808 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.498 10.387 -2.931 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.588 10.558 -4.327 1.00 1.00 H new ATOM 514 N CYS A 32 1.412 8.122 -4.282 1.00 1.00 N ATOM 515 CA CYS A 32 2.789 8.155 -3.792 1.00 1.00 C ATOM 516 C CYS A 32 3.796 8.477 -4.898 1.00 1.00 C ATOM 517 O CYS A 32 3.577 8.216 -6.062 1.00 1.00 O ATOM 518 CB CYS A 32 2.963 6.774 -3.194 1.00 1.00 C ATOM 519 SG CYS A 32 1.506 5.689 -3.297 1.00 1.00 S ATOM 0 H CYS A 32 1.200 7.227 -4.724 1.00 1.00 H new ATOM 0 HA CYS A 32 2.974 8.947 -3.066 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.797 6.282 -3.695 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.240 6.883 -2.145 1.00 1.00 H new