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 132:sc= -1.99! USER MOD Single : A 16 GLN : amide:sc= -2.82! C(o=-2.8!,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ -117:sc= -2.44! (180deg=-4.4!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.35! C(o=-6.2!,f=-5.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 150:sc=-0.000195 USER MOD Single : A 26 SER OG : rot 53:sc= 1.19 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 0.265 10.283 0.867 1.00 1.00 N ATOM 187 CA CYS A 12 0.397 8.899 0.310 1.00 1.00 C ATOM 188 C CYS A 12 0.527 8.015 1.557 1.00 1.00 C ATOM 189 O CYS A 12 1.390 8.229 2.382 1.00 1.00 O ATOM 190 CB CYS A 12 1.670 8.723 -0.587 1.00 1.00 C ATOM 191 SG CYS A 12 2.901 7.611 0.150 1.00 1.00 S ATOM 0 HA CYS A 12 -0.450 8.653 -0.331 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.372 8.334 -1.560 1.00 1.00 H new ATOM 0 HB3 CYS A 12 2.125 9.698 -0.759 1.00 1.00 H new ATOM 196 N THR A 13 -0.338 7.059 1.702 1.00 1.00 N ATOM 197 CA THR A 13 -0.289 6.153 2.869 1.00 1.00 C ATOM 198 C THR A 13 -0.890 4.835 2.458 1.00 1.00 C ATOM 199 O THR A 13 -1.850 4.877 1.711 1.00 1.00 O ATOM 200 CB THR A 13 -1.117 6.749 4.036 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.351 6.056 4.169 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.661 8.141 3.802 1.00 1.00 C ATOM 0 H THR A 13 -1.093 6.865 1.045 1.00 1.00 H new ATOM 0 HA THR A 13 0.742 6.023 3.199 1.00 1.00 H new ATOM 0 HB THR A 13 -0.411 6.700 4.865 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.492 5.817 5.109 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.224 8.464 4.678 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.835 8.830 3.628 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.317 8.134 2.932 1.00 1.00 H new ATOM 210 N ALA A 14 -0.402 3.717 2.910 1.00 1.00 N ATOM 211 CA ALA A 14 -1.057 2.448 2.474 1.00 1.00 C ATOM 212 C ALA A 14 -2.545 2.524 2.927 1.00 1.00 C ATOM 213 O ALA A 14 -3.379 1.749 2.510 1.00 1.00 O ATOM 214 CB ALA A 14 -0.363 1.254 3.148 1.00 1.00 C ATOM 0 H ALA A 14 0.394 3.622 3.541 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.988 2.319 1.394 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.841 0.328 2.830 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.689 1.236 2.863 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.443 1.350 4.231 1.00 1.00 H new ATOM 220 N PHE A 15 -2.845 3.473 3.783 1.00 1.00 N ATOM 221 CA PHE A 15 -4.226 3.682 4.312 1.00 1.00 C ATOM 222 C PHE A 15 -5.079 4.463 3.312 1.00 1.00 C ATOM 223 O PHE A 15 -6.168 4.904 3.615 1.00 1.00 O ATOM 224 CB PHE A 15 -4.136 4.441 5.631 1.00 1.00 C ATOM 225 CG PHE A 15 -2.763 4.224 6.279 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.210 2.960 6.392 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.051 5.308 6.718 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.962 2.791 6.930 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.806 5.148 7.255 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.248 3.893 7.368 1.00 1.00 C ATOM 0 H PHE A 15 -2.160 4.135 4.148 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.701 2.714 4.471 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.300 5.505 5.458 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.922 4.103 6.307 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.768 2.100 6.053 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.477 6.297 6.639 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.537 1.802 7.012 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.254 6.012 7.594 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.737 3.770 7.794 1.00 1.00 H new ATOM 240 N GLN A 16 -4.508 4.646 2.157 1.00 1.00 N ATOM 241 CA GLN A 16 -5.163 5.345 1.025 1.00 1.00 C ATOM 242 C GLN A 16 -4.427 5.090 -0.300 1.00 1.00 C ATOM 243 O GLN A 16 -4.997 4.518 -1.212 1.00 1.00 O ATOM 244 CB GLN A 16 -5.220 6.830 1.250 1.00 1.00 C ATOM 245 CG GLN A 16 -4.299 7.317 2.324 1.00 1.00 C ATOM 246 CD GLN A 16 -4.312 8.815 2.105 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.350 9.428 1.693 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.425 9.421 2.372 1.00 1.00 N ATOM 0 H GLN A 16 -3.565 4.321 1.945 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.175 4.943 0.967 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.975 7.338 0.317 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.242 7.110 1.507 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.656 7.048 3.318 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.297 6.900 2.221 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.224 8.890 2.718 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.502 10.429 2.236 1.00 1.00 H new ATOM 257 N CYS A 17 -3.182 5.521 -0.346 1.00 1.00 N ATOM 258 CA CYS A 17 -2.318 5.371 -1.560 1.00 1.00 C ATOM 259 C CYS A 17 -2.656 4.111 -2.289 1.00 1.00 C ATOM 260 O CYS A 17 -2.872 4.078 -3.489 1.00 1.00 O ATOM 261 CB CYS A 17 -0.795 5.330 -1.194 1.00 1.00 C ATOM 262 SG CYS A 17 0.186 6.570 -2.078 1.00 1.00 S ATOM 0 H CYS A 17 -2.719 5.985 0.436 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.509 6.240 -2.189 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.682 5.484 -0.121 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.401 4.338 -1.417 1.00 1.00 H new ATOM 267 N LYS A 18 -2.685 3.077 -1.504 1.00 1.00 N ATOM 268 CA LYS A 18 -3.006 1.779 -2.098 1.00 1.00 C ATOM 269 C LYS A 18 -3.459 0.693 -1.104 1.00 1.00 C ATOM 270 O LYS A 18 -2.778 -0.307 -1.000 1.00 1.00 O ATOM 271 CB LYS A 18 -1.741 1.353 -2.923 1.00 1.00 C ATOM 272 CG LYS A 18 -2.090 0.795 -4.354 1.00 1.00 C ATOM 273 CD LYS A 18 -3.519 0.161 -4.471 1.00 1.00 C ATOM 274 CE LYS A 18 -4.597 1.206 -4.884 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.639 1.329 -3.816 1.00 1.00 N ATOM 0 H LYS A 18 -2.503 3.082 -0.500 1.00 1.00 H new ATOM 0 HA LYS A 18 -3.887 1.887 -2.731 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.078 2.212 -3.027 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.193 0.592 -2.368 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.005 1.606 -5.077 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -1.349 0.044 -4.629 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -3.498 -0.645 -5.205 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.796 -0.285 -3.516 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -4.127 2.174 -5.056 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -5.063 0.906 -5.823 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -6.561 1.030 -4.194 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -5.383 0.724 -3.010 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.698 2.318 -3.501 1.00 1.00 H new ATOM 289 N HIS A 19 -4.558 0.879 -0.406 1.00 1.00 N ATOM 290 CA HIS A 19 -5.064 -0.146 0.575 1.00 1.00 C ATOM 291 C HIS A 19 -4.692 -1.604 0.205 1.00 1.00 C ATOM 292 O HIS A 19 -3.712 -2.153 0.687 1.00 1.00 O ATOM 293 CB HIS A 19 -6.585 -0.010 0.645 1.00 1.00 C ATOM 294 CG HIS A 19 -7.010 1.373 1.123 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.333 2.470 0.359 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.127 1.657 2.384 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.654 3.449 1.157 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.509 2.902 2.333 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.139 1.715 -0.475 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.587 0.049 1.536 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.012 -0.201 -0.339 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.987 -0.767 1.319 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -6.954 1.029 3.246 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.961 4.454 0.909 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.689 3.432 3.186 1.00 1.00 H new ATOM 306 N SER A 20 -5.487 -2.204 -0.646 1.00 1.00 N ATOM 307 CA SER A 20 -5.213 -3.602 -1.071 1.00 1.00 C ATOM 308 C SER A 20 -4.091 -3.584 -2.114 1.00 1.00 C ATOM 309 O SER A 20 -4.252 -3.787 -3.305 1.00 1.00 O ATOM 310 CB SER A 20 -6.491 -4.205 -1.670 1.00 1.00 C ATOM 311 OG SER A 20 -7.565 -3.335 -1.299 1.00 1.00 O ATOM 0 H SER A 20 -6.316 -1.780 -1.063 1.00 1.00 H new ATOM 0 HA SER A 20 -4.904 -4.208 -0.220 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.412 -4.282 -2.754 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.659 -5.213 -1.290 1.00 1.00 H new ATOM 0 HG SER A 20 -8.407 -3.681 -1.663 1.00 1.00 H new ATOM 317 N ALA A 21 -2.944 -3.304 -1.582 1.00 1.00 N ATOM 318 CA ALA A 21 -1.693 -3.229 -2.371 1.00 1.00 C ATOM 319 C ALA A 21 -0.560 -2.875 -1.471 1.00 1.00 C ATOM 320 O ALA A 21 0.552 -2.951 -1.948 1.00 1.00 O ATOM 321 CB ALA A 21 -1.782 -2.170 -3.441 1.00 1.00 C ATOM 0 H ALA A 21 -2.817 -3.116 -0.588 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.536 -4.201 -2.838 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.848 -2.140 -4.002 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.604 -2.404 -4.117 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.958 -1.199 -2.978 1.00 1.00 H new ATOM 327 N LYS A 22 -0.801 -2.495 -0.241 1.00 1.00 N ATOM 328 CA LYS A 22 0.404 -2.169 0.583 1.00 1.00 C ATOM 329 C LYS A 22 1.394 -3.347 0.450 1.00 1.00 C ATOM 330 O LYS A 22 2.566 -3.161 0.205 1.00 1.00 O ATOM 331 CB LYS A 22 -0.047 -1.931 2.072 1.00 1.00 C ATOM 332 CG LYS A 22 -0.614 -3.208 2.752 1.00 1.00 C ATOM 333 CD LYS A 22 -1.120 -2.830 4.170 1.00 1.00 C ATOM 334 CE LYS A 22 -1.794 -4.052 4.865 1.00 1.00 C ATOM 335 NZ LYS A 22 -0.995 -4.534 6.046 1.00 1.00 N ATOM 0 H LYS A 22 -1.713 -2.400 0.206 1.00 1.00 H new ATOM 0 HA LYS A 22 0.899 -1.259 0.244 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.804 -1.567 2.649 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.805 -1.148 2.094 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.428 -3.623 2.158 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.157 -3.976 2.817 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.286 -2.477 4.776 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.833 -2.008 4.099 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.797 -3.777 5.192 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.905 -4.863 4.146 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -1.475 -5.347 6.481 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.047 -4.821 5.730 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -0.910 -3.768 6.744 1.00 1.00 H new ATOM 349 N TYR A 23 0.855 -4.531 0.572 1.00 1.00 N ATOM 350 CA TYR A 23 1.654 -5.798 0.479 1.00 1.00 C ATOM 351 C TYR A 23 2.167 -6.119 -0.941 1.00 1.00 C ATOM 352 O TYR A 23 2.701 -7.185 -1.173 1.00 1.00 O ATOM 353 CB TYR A 23 0.766 -6.956 0.995 1.00 1.00 C ATOM 354 CG TYR A 23 -0.628 -6.864 0.347 1.00 1.00 C ATOM 355 CD1 TYR A 23 -0.878 -7.415 -0.895 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.657 -6.222 1.008 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.132 -7.323 -1.458 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.907 -6.131 0.443 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.155 -6.679 -0.793 1.00 1.00 C ATOM 360 OH TYR A 23 -4.413 -6.580 -1.352 1.00 1.00 O ATOM 0 H TYR A 23 -0.140 -4.681 0.738 1.00 1.00 H new ATOM 0 HA TYR A 23 2.550 -5.668 1.086 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.226 -7.915 0.757 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.678 -6.905 2.080 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -0.086 -7.921 -1.427 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.478 -5.787 1.980 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.316 -7.759 -2.429 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.700 -5.625 0.974 1.00 1.00 H new ATOM 0 HH TYR A 23 -5.086 -6.554 -0.640 1.00 1.00 H new ATOM 370 N ARG A 24 1.977 -5.205 -1.848 1.00 1.00 N ATOM 371 CA ARG A 24 2.425 -5.375 -3.251 1.00 1.00 C ATOM 372 C ARG A 24 3.606 -4.444 -3.487 1.00 1.00 C ATOM 373 O ARG A 24 4.592 -4.855 -4.063 1.00 1.00 O ATOM 374 CB ARG A 24 1.251 -5.037 -4.145 1.00 1.00 C ATOM 375 CG ARG A 24 0.451 -6.335 -4.422 1.00 1.00 C ATOM 376 CD ARG A 24 -1.041 -6.022 -4.645 1.00 1.00 C ATOM 377 NE ARG A 24 -1.184 -4.640 -5.218 1.00 1.00 N ATOM 378 CZ ARG A 24 -1.327 -4.502 -6.494 1.00 1.00 C ATOM 379 NH1 ARG A 24 -0.260 -4.709 -7.204 1.00 1.00 N ATOM 380 NH2 ARG A 24 -2.499 -4.178 -6.940 1.00 1.00 N ATOM 0 H ARG A 24 1.512 -4.316 -1.664 1.00 1.00 H new ATOM 0 HA ARG A 24 2.749 -6.393 -3.466 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.613 -4.294 -3.667 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.601 -4.601 -5.081 1.00 1.00 H new ATOM 0 HG2 ARG A 24 0.857 -6.837 -5.300 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.562 -7.022 -3.583 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.480 -6.755 -5.322 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.583 -6.094 -3.702 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.168 -3.823 -4.608 1.00 1.00 H new ATOM 0 HH11 ARG A 24 0.616 -4.963 -6.747 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -0.297 -4.618 -8.219 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.272 -4.040 -6.289 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -2.649 -4.060 -7.942 1.00 1.00 H new ATOM 394 N LEU A 25 3.480 -3.222 -3.052 1.00 1.00 N ATOM 395 CA LEU A 25 4.625 -2.291 -3.257 1.00 1.00 C ATOM 396 C LEU A 25 5.487 -2.400 -1.995 1.00 1.00 C ATOM 397 O LEU A 25 6.633 -2.798 -2.035 1.00 1.00 O ATOM 398 CB LEU A 25 4.136 -0.818 -3.450 1.00 1.00 C ATOM 399 CG LEU A 25 2.611 -0.556 -3.461 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.861 -1.453 -4.466 1.00 1.00 C ATOM 401 CD2 LEU A 25 2.079 -0.649 -2.056 1.00 1.00 C ATOM 0 H LEU A 25 2.663 -2.836 -2.579 1.00 1.00 H new ATOM 0 HA LEU A 25 5.182 -2.555 -4.156 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.573 -0.214 -2.655 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.545 -0.451 -4.391 1.00 1.00 H new ATOM 0 HG LEU A 25 2.430 0.457 -3.821 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.795 -1.226 -4.431 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.239 -1.268 -5.472 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.018 -2.500 -4.207 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.005 -0.465 -2.061 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.275 -1.645 -1.658 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.572 0.095 -1.430 1.00 1.00 H new ATOM 413 N SER A 26 4.898 -2.029 -0.894 1.00 1.00 N ATOM 414 CA SER A 26 5.558 -2.065 0.450 1.00 1.00 C ATOM 415 C SER A 26 4.491 -1.510 1.378 1.00 1.00 C ATOM 416 O SER A 26 4.092 -2.110 2.357 1.00 1.00 O ATOM 417 CB SER A 26 6.821 -1.152 0.507 1.00 1.00 C ATOM 418 OG SER A 26 7.913 -2.005 0.187 1.00 1.00 O ATOM 0 H SER A 26 3.938 -1.685 -0.867 1.00 1.00 H new ATOM 0 HA SER A 26 5.901 -3.067 0.707 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.744 -0.328 -0.203 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.943 -0.710 1.496 1.00 1.00 H new ATOM 0 HG SER A 26 7.732 -2.465 -0.659 1.00 1.00 H new ATOM 424 N PHE A 27 4.079 -0.337 0.975 1.00 1.00 N ATOM 425 CA PHE A 27 3.044 0.457 1.674 1.00 1.00 C ATOM 426 C PHE A 27 2.342 1.356 0.645 1.00 1.00 C ATOM 427 O PHE A 27 1.149 1.282 0.413 1.00 1.00 O ATOM 428 CB PHE A 27 3.681 1.353 2.743 1.00 1.00 C ATOM 429 CG PHE A 27 4.172 0.517 3.933 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.292 -0.243 4.680 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.509 0.512 4.273 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.739 -0.996 5.743 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.957 -0.239 5.339 1.00 1.00 C ATOM 434 CZ PHE A 27 5.076 -0.996 6.076 1.00 1.00 C ATOM 0 H PHE A 27 4.445 0.121 0.140 1.00 1.00 H new ATOM 0 HA PHE A 27 2.338 -0.222 2.152 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.516 1.905 2.311 1.00 1.00 H new ATOM 0 HB3 PHE A 27 2.955 2.090 3.086 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.242 -0.246 4.427 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.210 1.101 3.700 1.00 1.00 H new ATOM 0 HE1 PHE A 27 3.041 -1.587 6.316 1.00 1.00 H new ATOM 0 HE2 PHE A 27 7.006 -0.233 5.597 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.429 -1.586 6.909 1.00 1.00 H new ATOM 444 N CYS A 28 3.183 2.177 0.067 1.00 1.00 N ATOM 445 CA CYS A 28 2.796 3.188 -0.967 1.00 1.00 C ATOM 446 C CYS A 28 3.457 3.041 -2.360 1.00 1.00 C ATOM 447 O CYS A 28 4.578 2.597 -2.469 1.00 1.00 O ATOM 448 CB CYS A 28 3.176 4.598 -0.445 1.00 1.00 C ATOM 449 SG CYS A 28 2.033 5.779 0.327 1.00 1.00 S ATOM 0 H CYS A 28 4.180 2.186 0.284 1.00 1.00 H new ATOM 0 HA CYS A 28 1.728 3.028 -1.114 1.00 1.00 H new ATOM 0 HB2 CYS A 28 3.975 4.441 0.280 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.614 5.121 -1.295 1.00 1.00 H new ATOM 454 N ARG A 29 2.708 3.429 -3.358 1.00 1.00 N ATOM 455 CA ARG A 29 3.085 3.443 -4.810 1.00 1.00 C ATOM 456 C ARG A 29 2.040 4.023 -5.817 1.00 1.00 C ATOM 457 O ARG A 29 2.445 4.437 -6.885 1.00 1.00 O ATOM 458 CB ARG A 29 3.450 2.053 -5.307 1.00 1.00 C ATOM 459 CG ARG A 29 4.418 2.261 -6.518 1.00 1.00 C ATOM 460 CD ARG A 29 3.799 1.893 -7.842 1.00 1.00 C ATOM 461 NE ARG A 29 3.346 0.493 -7.654 1.00 1.00 N ATOM 462 CZ ARG A 29 2.427 0.001 -8.416 1.00 1.00 C ATOM 463 NH1 ARG A 29 1.185 0.222 -8.099 1.00 1.00 N ATOM 464 NH2 ARG A 29 2.822 -0.682 -9.447 1.00 1.00 N ATOM 0 H ARG A 29 1.758 3.769 -3.207 1.00 1.00 H new ATOM 0 HA ARG A 29 3.931 4.130 -4.806 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.931 1.472 -4.520 1.00 1.00 H new ATOM 0 HB3 ARG A 29 2.560 1.502 -5.611 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.733 3.304 -6.549 1.00 1.00 H new ATOM 0 HG3 ARG A 29 5.316 1.662 -6.365 1.00 1.00 H new ATOM 0 HD2 ARG A 29 2.966 2.551 -8.089 1.00 1.00 H new ATOM 0 HD3 ARG A 29 4.521 1.973 -8.655 1.00 1.00 H new ATOM 0 HE ARG A 29 3.761 -0.082 -6.921 1.00 1.00 H new ATOM 0 HH11 ARG A 29 0.960 0.770 -7.269 1.00 1.00 H new ATOM 0 HH12 ARG A 29 0.436 -0.153 -8.681 1.00 1.00 H new ATOM 0 HH21 ARG A 29 3.819 -0.809 -9.623 1.00 1.00 H new ATOM 0 HH22 ARG A 29 2.136 -1.092 -10.081 1.00 1.00 H new ATOM 478 N LYS A 30 0.757 4.075 -5.525 1.00 1.00 N ATOM 479 CA LYS A 30 -0.217 4.648 -6.550 1.00 1.00 C ATOM 480 C LYS A 30 -0.347 6.183 -6.516 1.00 1.00 C ATOM 481 O LYS A 30 -0.476 6.830 -7.535 1.00 1.00 O ATOM 482 CB LYS A 30 -1.635 4.045 -6.322 1.00 1.00 C ATOM 483 CG LYS A 30 -2.124 3.239 -7.564 1.00 1.00 C ATOM 484 CD LYS A 30 -2.326 4.225 -8.754 1.00 1.00 C ATOM 485 CE LYS A 30 -3.006 3.512 -9.965 1.00 1.00 C ATOM 486 NZ LYS A 30 -4.500 3.498 -9.822 1.00 1.00 N ATOM 0 H LYS A 30 0.340 3.758 -4.650 1.00 1.00 H new ATOM 0 HA LYS A 30 0.195 4.378 -7.522 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.617 3.393 -5.449 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.341 4.847 -6.107 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.395 2.473 -7.828 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.058 2.725 -7.337 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.939 5.067 -8.433 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.362 4.631 -9.061 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.732 4.020 -10.889 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.636 2.489 -10.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.923 3.018 -10.642 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.761 2.992 -8.952 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.853 4.475 -9.773 1.00 1.00 H new ATOM 500 N THR A 31 -0.317 6.707 -5.327 1.00 1.00 N ATOM 501 CA THR A 31 -0.425 8.194 -5.050 1.00 1.00 C ATOM 502 C THR A 31 0.964 8.728 -4.707 1.00 1.00 C ATOM 503 O THR A 31 1.268 9.900 -4.766 1.00 1.00 O ATOM 504 CB THR A 31 -1.433 8.307 -3.897 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.678 8.719 -4.457 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.129 9.414 -2.910 1.00 1.00 C ATOM 0 H THR A 31 -0.217 6.146 -4.481 1.00 1.00 H new ATOM 0 HA THR A 31 -0.771 8.788 -5.896 1.00 1.00 H new ATOM 0 HB THR A 31 -1.417 7.340 -3.395 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.346 8.799 -3.745 1.00 1.00 H new ATOM 0 HG21 THR A 31 -1.889 9.424 -2.129 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.150 9.243 -2.462 1.00 1.00 H new ATOM 0 HG23 THR A 31 -1.129 10.373 -3.428 1.00 1.00 H new ATOM 514 N CYS A 32 1.729 7.753 -4.376 1.00 1.00 N ATOM 515 CA CYS A 32 3.126 7.839 -3.970 1.00 1.00 C ATOM 516 C CYS A 32 4.147 7.739 -5.097 1.00 1.00 C ATOM 517 O CYS A 32 5.104 8.482 -5.032 1.00 1.00 O ATOM 518 CB CYS A 32 3.224 6.730 -2.956 1.00 1.00 C ATOM 519 SG CYS A 32 1.773 5.643 -2.893 1.00 1.00 S ATOM 0 H CYS A 32 1.390 6.791 -4.374 1.00 1.00 H new ATOM 0 HA CYS A 32 3.381 8.823 -3.576 1.00 1.00 H new ATOM 0 HB2 CYS A 32 4.105 6.128 -3.178 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.378 7.168 -1.970 1.00 1.00 H new