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 139:sc= -2.86! USER MOD Single : A 16 GLN :FLIP amide:sc= -1.56! C(o=-3.3!,f=-1.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.2! C(o=-5.2!,f=-4.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.172 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 2:sc= 0.683 USER MOD Single : A 26 SER OG : rot 16:sc= 1.2 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.685 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.446 10.097 0.952 1.00 1.00 N ATOM 187 CA CYS A 12 0.513 8.763 0.304 1.00 1.00 C ATOM 188 C CYS A 12 0.690 7.778 1.440 1.00 1.00 C ATOM 189 O CYS A 12 1.620 7.903 2.204 1.00 1.00 O ATOM 190 CB CYS A 12 1.722 8.716 -0.673 1.00 1.00 C ATOM 191 SG CYS A 12 3.280 7.944 -0.128 1.00 1.00 S ATOM 0 HA CYS A 12 -0.377 8.535 -0.282 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.396 8.195 -1.573 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.949 9.742 -0.963 1.00 1.00 H new ATOM 196 N THR A 13 -0.197 6.842 1.572 1.00 1.00 N ATOM 197 CA THR A 13 -0.075 5.855 2.650 1.00 1.00 C ATOM 198 C THR A 13 -0.671 4.590 2.100 1.00 1.00 C ATOM 199 O THR A 13 -1.402 4.609 1.126 1.00 1.00 O ATOM 200 CB THR A 13 -0.850 6.353 3.897 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.149 5.776 3.887 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.130 7.860 3.877 1.00 1.00 C ATOM 0 H THR A 13 -1.010 6.723 0.967 1.00 1.00 H new ATOM 0 HA THR A 13 0.957 5.695 2.962 1.00 1.00 H new ATOM 0 HB THR A 13 -0.230 6.087 4.753 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.390 5.497 4.795 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.675 8.141 4.778 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.187 8.405 3.839 1.00 1.00 H new ATOM 0 HG23 THR A 13 -1.728 8.107 3.000 1.00 1.00 H new ATOM 210 N ALA A 14 -0.382 3.503 2.742 1.00 1.00 N ATOM 211 CA ALA A 14 -0.956 2.247 2.224 1.00 1.00 C ATOM 212 C ALA A 14 -2.428 2.223 2.694 1.00 1.00 C ATOM 213 O ALA A 14 -3.170 1.289 2.466 1.00 1.00 O ATOM 214 CB ALA A 14 -0.146 1.108 2.810 1.00 1.00 C ATOM 0 H ALA A 14 0.205 3.429 3.573 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.926 2.159 1.138 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.541 0.158 2.450 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.896 1.208 2.505 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.210 1.138 3.898 1.00 1.00 H new ATOM 220 N PHE A 15 -2.788 3.291 3.364 1.00 1.00 N ATOM 221 CA PHE A 15 -4.130 3.519 3.910 1.00 1.00 C ATOM 222 C PHE A 15 -4.842 4.425 2.908 1.00 1.00 C ATOM 223 O PHE A 15 -5.944 4.857 3.155 1.00 1.00 O ATOM 224 CB PHE A 15 -4.027 4.206 5.260 1.00 1.00 C ATOM 225 CG PHE A 15 -2.698 3.906 5.963 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.116 2.654 5.897 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.062 4.906 6.653 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.917 2.407 6.505 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.862 4.668 7.266 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.277 3.418 7.198 1.00 1.00 C ATOM 0 H PHE A 15 -2.144 4.058 3.557 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.672 2.585 4.056 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.130 5.283 5.126 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.853 3.883 5.894 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.615 1.862 5.359 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.511 5.887 6.713 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.471 1.425 6.444 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.369 5.462 7.807 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.671 3.232 7.681 1.00 1.00 H new ATOM 240 N GLN A 16 -4.164 4.745 1.835 1.00 1.00 N ATOM 241 CA GLN A 16 -4.771 5.590 0.767 1.00 1.00 C ATOM 242 C GLN A 16 -4.157 5.238 -0.581 1.00 1.00 C ATOM 243 O GLN A 16 -4.842 4.778 -1.472 1.00 1.00 O ATOM 244 CB GLN A 16 -4.550 7.094 0.979 1.00 1.00 C ATOM 245 CG GLN A 16 -4.052 7.409 2.372 1.00 1.00 C ATOM 246 CD GLN A 16 -3.993 8.931 2.555 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.139 9.660 1.493 1.00 1.00 O flip ATOM 248 NE2 GLN A 16 -3.815 9.463 3.631 1.00 1.00 N flip ATOM 0 H GLN A 16 -3.204 4.452 1.653 1.00 1.00 H new ATOM 0 HA GLN A 16 -5.841 5.386 0.802 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -3.831 7.460 0.247 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -5.485 7.625 0.801 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.714 6.967 3.116 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.064 6.974 2.525 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -3.700 8.893 4.469 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -3.781 10.480 3.698 1.00 1.00 H new ATOM 257 N CYS A 17 -2.872 5.473 -0.665 1.00 1.00 N ATOM 258 CA CYS A 17 -2.091 5.198 -1.910 1.00 1.00 C ATOM 259 C CYS A 17 -2.557 3.953 -2.576 1.00 1.00 C ATOM 260 O CYS A 17 -2.848 3.905 -3.756 1.00 1.00 O ATOM 261 CB CYS A 17 -0.539 4.981 -1.673 1.00 1.00 C ATOM 262 SG CYS A 17 0.517 5.640 -2.996 1.00 1.00 S ATOM 0 H CYS A 17 -2.316 5.855 0.100 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.253 6.091 -2.514 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.258 5.452 -0.731 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.345 3.914 -1.567 1.00 1.00 H new ATOM 267 N LYS A 18 -2.609 2.939 -1.766 1.00 1.00 N ATOM 268 CA LYS A 18 -3.047 1.663 -2.356 1.00 1.00 C ATOM 269 C LYS A 18 -3.465 0.613 -1.331 1.00 1.00 C ATOM 270 O LYS A 18 -2.787 -0.387 -1.181 1.00 1.00 O ATOM 271 CB LYS A 18 -1.847 1.211 -3.267 1.00 1.00 C ATOM 272 CG LYS A 18 -2.288 0.517 -4.598 1.00 1.00 C ATOM 273 CD LYS A 18 -3.623 -0.292 -4.478 1.00 1.00 C ATOM 274 CE LYS A 18 -4.872 0.525 -4.903 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.590 -0.187 -6.006 1.00 1.00 N ATOM 0 H LYS A 18 -2.379 2.937 -0.772 1.00 1.00 H new ATOM 0 HA LYS A 18 -3.964 1.790 -2.931 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.238 2.082 -3.508 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.214 0.525 -2.704 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.403 1.276 -5.372 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -1.495 -0.155 -4.926 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -3.555 -1.187 -5.096 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.748 -0.625 -3.448 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.538 0.660 -4.050 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -4.573 1.520 -5.234 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -6.426 0.363 -6.288 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -4.954 -0.293 -6.822 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.889 -1.127 -5.676 1.00 1.00 H new ATOM 289 N HIS A 19 -4.563 0.879 -0.677 1.00 1.00 N ATOM 290 CA HIS A 19 -5.128 -0.033 0.357 1.00 1.00 C ATOM 291 C HIS A 19 -4.795 -1.532 0.153 1.00 1.00 C ATOM 292 O HIS A 19 -3.837 -2.054 0.701 1.00 1.00 O ATOM 293 CB HIS A 19 -6.639 0.196 0.336 1.00 1.00 C ATOM 294 CG HIS A 19 -6.991 1.569 0.865 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.135 2.737 0.155 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.206 1.766 2.127 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.447 3.682 0.994 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.470 3.039 2.133 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.112 1.726 -0.824 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.675 0.203 1.320 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.012 0.089 -0.683 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.134 -0.566 0.938 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.175 1.065 2.948 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.638 4.727 0.800 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.689 3.524 3.003 1.00 1.00 H new ATOM 306 N SER A 20 -5.593 -2.192 -0.649 1.00 1.00 N ATOM 307 CA SER A 20 -5.398 -3.642 -0.932 1.00 1.00 C ATOM 308 C SER A 20 -4.219 -3.953 -1.872 1.00 1.00 C ATOM 309 O SER A 20 -4.339 -4.714 -2.815 1.00 1.00 O ATOM 310 CB SER A 20 -6.734 -4.197 -1.527 1.00 1.00 C ATOM 311 OG SER A 20 -7.609 -3.081 -1.705 1.00 1.00 O ATOM 0 H SER A 20 -6.390 -1.773 -1.129 1.00 1.00 H new ATOM 0 HA SER A 20 -5.141 -4.130 0.008 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.553 -4.700 -2.477 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.179 -4.932 -0.856 1.00 1.00 H new ATOM 0 HG SER A 20 -8.460 -3.389 -2.080 1.00 1.00 H new ATOM 317 N ALA A 21 -3.119 -3.321 -1.564 1.00 1.00 N ATOM 318 CA ALA A 21 -1.830 -3.439 -2.285 1.00 1.00 C ATOM 319 C ALA A 21 -0.742 -3.009 -1.356 1.00 1.00 C ATOM 320 O ALA A 21 0.388 -3.051 -1.781 1.00 1.00 O ATOM 321 CB ALA A 21 -1.831 -2.556 -3.504 1.00 1.00 C ATOM 0 H ALA A 21 -3.069 -2.677 -0.775 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.676 -4.469 -2.607 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.878 -2.653 -4.024 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.640 -2.856 -4.170 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.976 -1.519 -3.202 1.00 1.00 H new ATOM 327 N LYS A 22 -1.026 -2.614 -0.145 1.00 1.00 N ATOM 328 CA LYS A 22 0.124 -2.205 0.714 1.00 1.00 C ATOM 329 C LYS A 22 1.164 -3.317 0.829 1.00 1.00 C ATOM 330 O LYS A 22 2.311 -3.056 1.109 1.00 1.00 O ATOM 331 CB LYS A 22 -0.393 -1.823 2.106 1.00 1.00 C ATOM 332 CG LYS A 22 -1.006 -2.957 2.953 1.00 1.00 C ATOM 333 CD LYS A 22 -0.972 -2.422 4.408 1.00 1.00 C ATOM 334 CE LYS A 22 -1.916 -3.186 5.350 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.209 -2.344 6.562 1.00 1.00 N ATOM 0 H LYS A 22 -1.955 -2.557 0.273 1.00 1.00 H new ATOM 0 HA LYS A 22 0.610 -1.347 0.250 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.433 -1.387 2.668 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -1.145 -1.043 1.987 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -2.025 -3.181 2.637 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.432 -3.879 2.856 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.047 -2.489 4.790 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.244 -1.366 4.408 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.843 -3.431 4.832 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.460 -4.129 5.651 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -2.848 -2.862 7.198 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -1.321 -2.132 7.060 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.661 -1.455 6.266 1.00 1.00 H new ATOM 349 N TYR A 23 0.724 -4.519 0.580 1.00 1.00 N ATOM 350 CA TYR A 23 1.626 -5.712 0.660 1.00 1.00 C ATOM 351 C TYR A 23 2.203 -6.052 -0.729 1.00 1.00 C ATOM 352 O TYR A 23 2.889 -7.041 -0.895 1.00 1.00 O ATOM 353 CB TYR A 23 0.809 -6.913 1.239 1.00 1.00 C ATOM 354 CG TYR A 23 -0.561 -7.004 0.548 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.591 -6.155 0.909 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.775 -7.922 -0.457 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.806 -6.220 0.276 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.994 -7.988 -1.093 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.013 -7.134 -0.730 1.00 1.00 C ATOM 360 OH TYR A 23 -4.217 -7.173 -1.398 1.00 1.00 O ATOM 0 H TYR A 23 -0.239 -4.733 0.320 1.00 1.00 H new ATOM 0 HA TYR A 23 2.469 -5.496 1.316 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.361 -7.842 1.093 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.675 -6.787 2.313 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.437 -5.433 1.698 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.019 -8.594 -0.748 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.602 -5.551 0.569 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.152 -8.711 -1.879 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.803 -6.464 -1.058 1.00 1.00 H new ATOM 370 N ARG A 24 1.885 -5.221 -1.687 1.00 1.00 N ATOM 371 CA ARG A 24 2.375 -5.397 -3.078 1.00 1.00 C ATOM 372 C ARG A 24 3.543 -4.448 -3.307 1.00 1.00 C ATOM 373 O ARG A 24 4.577 -4.860 -3.788 1.00 1.00 O ATOM 374 CB ARG A 24 1.285 -5.051 -4.096 1.00 1.00 C ATOM 375 CG ARG A 24 1.123 -6.218 -5.087 1.00 1.00 C ATOM 376 CD ARG A 24 -0.235 -6.827 -4.874 1.00 1.00 C ATOM 377 NE ARG A 24 -1.242 -5.729 -5.032 1.00 1.00 N ATOM 378 CZ ARG A 24 -2.404 -5.799 -4.453 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.479 -6.290 -3.257 1.00 1.00 N ATOM 380 NH2 ARG A 24 -3.454 -5.374 -5.082 1.00 1.00 N ATOM 0 H ARG A 24 1.288 -4.405 -1.554 1.00 1.00 H new ATOM 0 HA ARG A 24 2.670 -6.438 -3.208 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.342 -4.860 -3.585 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.548 -4.139 -4.631 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.224 -5.863 -6.113 1.00 1.00 H new ATOM 0 HG3 ARG A 24 1.903 -6.963 -4.929 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.417 -7.623 -5.596 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -0.305 -7.274 -3.882 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.013 -4.915 -5.602 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -1.635 -6.614 -2.785 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -3.382 -6.353 -2.787 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.364 -4.989 -6.022 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -4.370 -5.424 -4.637 1.00 1.00 H new ATOM 394 N LEU A 25 3.338 -3.205 -2.961 1.00 1.00 N ATOM 395 CA LEU A 25 4.448 -2.237 -3.162 1.00 1.00 C ATOM 396 C LEU A 25 5.325 -2.312 -1.915 1.00 1.00 C ATOM 397 O LEU A 25 6.439 -2.785 -1.974 1.00 1.00 O ATOM 398 CB LEU A 25 3.889 -0.779 -3.368 1.00 1.00 C ATOM 399 CG LEU A 25 2.344 -0.616 -3.341 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.617 -1.575 -4.327 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.851 -0.760 -1.920 1.00 1.00 C ATOM 0 H LEU A 25 2.478 -2.829 -2.561 1.00 1.00 H new ATOM 0 HA LEU A 25 5.022 -2.482 -4.056 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.313 -0.139 -2.594 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.254 -0.406 -4.325 1.00 1.00 H new ATOM 0 HG LEU A 25 2.098 0.385 -3.696 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.541 -1.415 -4.263 1.00 1.00 H new ATOM 0 HD12 LEU A 25 1.954 -1.375 -5.344 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.846 -2.608 -4.065 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.767 -0.646 -1.898 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.120 -1.745 -1.540 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.309 0.007 -1.296 1.00 1.00 H new ATOM 413 N SER A 26 4.795 -1.849 -0.822 1.00 1.00 N ATOM 414 CA SER A 26 5.517 -1.850 0.499 1.00 1.00 C ATOM 415 C SER A 26 4.555 -1.206 1.478 1.00 1.00 C ATOM 416 O SER A 26 4.264 -1.699 2.547 1.00 1.00 O ATOM 417 CB SER A 26 6.800 -0.959 0.554 1.00 1.00 C ATOM 418 OG SER A 26 7.860 -1.596 -0.145 1.00 1.00 O ATOM 0 H SER A 26 3.856 -1.453 -0.778 1.00 1.00 H new ATOM 0 HA SER A 26 5.820 -2.877 0.702 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.596 0.016 0.112 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.089 -0.785 1.591 1.00 1.00 H new ATOM 0 HG SER A 26 7.497 -2.310 -0.709 1.00 1.00 H new ATOM 424 N PHE A 27 4.109 -0.080 0.977 1.00 1.00 N ATOM 425 CA PHE A 27 3.164 0.819 1.670 1.00 1.00 C ATOM 426 C PHE A 27 2.615 1.865 0.685 1.00 1.00 C ATOM 427 O PHE A 27 1.422 2.043 0.583 1.00 1.00 O ATOM 428 CB PHE A 27 3.867 1.578 2.787 1.00 1.00 C ATOM 429 CG PHE A 27 4.080 0.716 4.039 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.052 -0.004 4.618 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.337 0.650 4.601 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.280 -0.775 5.735 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.569 -0.119 5.717 1.00 1.00 C ATOM 434 CZ PHE A 27 4.542 -0.836 6.291 1.00 1.00 C ATOM 0 H PHE A 27 4.388 0.261 0.057 1.00 1.00 H new ATOM 0 HA PHE A 27 2.361 0.204 2.076 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.832 1.936 2.428 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.279 2.457 3.051 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.061 0.039 4.190 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.149 1.209 4.160 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.469 -1.334 6.178 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.560 -0.161 6.145 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.723 -1.440 7.168 1.00 1.00 H new ATOM 444 N CYS A 28 3.513 2.509 -0.017 1.00 1.00 N ATOM 445 CA CYS A 28 3.140 3.574 -1.011 1.00 1.00 C ATOM 446 C CYS A 28 3.489 3.309 -2.499 1.00 1.00 C ATOM 447 O CYS A 28 4.503 2.720 -2.831 1.00 1.00 O ATOM 448 CB CYS A 28 3.827 4.900 -0.546 1.00 1.00 C ATOM 449 SG CYS A 28 2.894 6.055 0.498 1.00 1.00 S ATOM 0 H CYS A 28 4.516 2.340 0.056 1.00 1.00 H new ATOM 0 HA CYS A 28 2.051 3.611 -1.010 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.735 4.629 -0.007 1.00 1.00 H new ATOM 0 HB3 CYS A 28 4.137 5.441 -1.440 1.00 1.00 H new ATOM 454 N ARG A 29 2.597 3.778 -3.334 1.00 1.00 N ATOM 455 CA ARG A 29 2.694 3.670 -4.833 1.00 1.00 C ATOM 456 C ARG A 29 1.673 4.482 -5.704 1.00 1.00 C ATOM 457 O ARG A 29 1.982 5.573 -6.120 1.00 1.00 O ATOM 458 CB ARG A 29 2.603 2.196 -5.258 1.00 1.00 C ATOM 459 CG ARG A 29 3.255 2.143 -6.662 1.00 1.00 C ATOM 460 CD ARG A 29 2.447 1.306 -7.616 1.00 1.00 C ATOM 461 NE ARG A 29 2.586 -0.091 -7.120 1.00 1.00 N ATOM 462 CZ ARG A 29 2.978 -1.025 -7.944 1.00 1.00 C ATOM 463 NH1 ARG A 29 4.135 -0.854 -8.511 1.00 1.00 N ATOM 464 NH2 ARG A 29 2.188 -2.048 -8.144 1.00 1.00 N ATOM 0 H ARG A 29 1.754 4.261 -3.022 1.00 1.00 H new ATOM 0 HA ARG A 29 3.660 4.131 -5.037 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.127 1.549 -4.555 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.567 1.858 -5.291 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.353 3.154 -7.057 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.262 1.734 -6.581 1.00 1.00 H new ATOM 0 HD2 ARG A 29 1.403 1.618 -7.627 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.819 1.401 -8.636 1.00 1.00 H new ATOM 0 HE ARG A 29 2.377 -0.316 -6.147 1.00 1.00 H new ATOM 0 HH11 ARG A 29 4.687 -0.022 -8.303 1.00 1.00 H new ATOM 0 HH12 ARG A 29 4.491 -1.552 -9.164 1.00 1.00 H new ATOM 0 HH21 ARG A 29 1.291 -2.102 -7.662 1.00 1.00 H new ATOM 0 HH22 ARG A 29 2.469 -2.792 -8.782 1.00 1.00 H new ATOM 478 N LYS A 30 0.489 3.978 -5.969 1.00 1.00 N ATOM 479 CA LYS A 30 -0.530 4.727 -6.824 1.00 1.00 C ATOM 480 C LYS A 30 -0.756 6.246 -6.587 1.00 1.00 C ATOM 481 O LYS A 30 -1.217 6.959 -7.454 1.00 1.00 O ATOM 482 CB LYS A 30 -1.899 3.999 -6.693 1.00 1.00 C ATOM 483 CG LYS A 30 -2.093 3.008 -7.881 1.00 1.00 C ATOM 484 CD LYS A 30 -2.553 3.795 -9.147 1.00 1.00 C ATOM 485 CE LYS A 30 -2.603 2.856 -10.377 1.00 1.00 C ATOM 486 NZ LYS A 30 -1.223 2.607 -10.915 1.00 1.00 N ATOM 0 H LYS A 30 0.169 3.070 -5.632 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.084 4.703 -7.818 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.944 3.459 -5.747 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.709 4.729 -6.682 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.160 2.482 -8.086 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.834 2.252 -7.621 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.537 4.231 -8.974 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.867 4.620 -9.339 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.066 1.909 -10.099 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.226 3.299 -11.153 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.280 1.975 -11.739 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.794 3.510 -11.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.638 2.163 -10.178 1.00 1.00 H new ATOM 500 N THR A 31 -0.443 6.675 -5.410 1.00 1.00 N ATOM 501 CA THR A 31 -0.564 8.095 -4.942 1.00 1.00 C ATOM 502 C THR A 31 0.846 8.618 -4.607 1.00 1.00 C ATOM 503 O THR A 31 1.093 9.779 -4.355 1.00 1.00 O ATOM 504 CB THR A 31 -1.442 8.022 -3.738 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.674 7.482 -4.204 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.823 9.362 -3.149 1.00 1.00 C ATOM 0 H THR A 31 -0.077 6.054 -4.688 1.00 1.00 H new ATOM 0 HA THR A 31 -0.987 8.776 -5.681 1.00 1.00 H new ATOM 0 HB THR A 31 -0.903 7.456 -2.979 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.387 7.694 -3.566 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.461 9.209 -2.279 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.922 9.897 -2.849 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.361 9.948 -3.895 1.00 1.00 H new ATOM 514 N CYS A 32 1.730 7.681 -4.635 1.00 1.00 N ATOM 515 CA CYS A 32 3.156 7.888 -4.344 1.00 1.00 C ATOM 516 C CYS A 32 4.049 7.992 -5.579 1.00 1.00 C ATOM 517 O CYS A 32 3.679 7.680 -6.689 1.00 1.00 O ATOM 518 CB CYS A 32 3.482 6.719 -3.436 1.00 1.00 C ATOM 519 SG CYS A 32 2.233 6.306 -2.188 1.00 1.00 S ATOM 0 H CYS A 32 1.501 6.714 -4.864 1.00 1.00 H new ATOM 0 HA CYS A 32 3.351 8.854 -3.878 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.651 5.839 -4.057 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.420 6.933 -2.925 1.00 1.00 H new