USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 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 Set 1.1: A 18 LYS NZ :NH3+ 142:sc= 1.08 (180deg=0) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 1.25 USER MOD Single : A 13 THR OG1 : rot 140:sc= -2.55! USER MOD Single : A 16 GLN : amide:sc= -3.42! C(o=-3.4!,f=-6.3!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.04! C(o=-5.3!,f=-4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 130:sc= -1.06 USER MOD Single : A 26 SER OG : rot 65:sc= 1.19 USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 0.489 (180deg=-2.87!) USER MOD Single : A 31 THR OG1 : rot -170:sc= -0.203 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.216 10.398 1.451 1.00 1.00 N ATOM 187 CA CYS A 12 0.078 9.055 0.829 1.00 1.00 C ATOM 188 C CYS A 12 0.358 8.112 1.996 1.00 1.00 C ATOM 189 O CYS A 12 1.247 8.359 2.789 1.00 1.00 O ATOM 190 CB CYS A 12 1.129 8.789 -0.277 1.00 1.00 C ATOM 191 SG CYS A 12 2.701 8.067 0.283 1.00 1.00 S ATOM 0 HA CYS A 12 -0.895 8.939 0.351 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.688 8.122 -1.018 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.343 9.731 -0.783 1.00 1.00 H new ATOM 196 N THR A 13 -0.423 7.080 2.087 1.00 1.00 N ATOM 197 CA THR A 13 -0.273 6.081 3.154 1.00 1.00 C ATOM 198 C THR A 13 -0.694 4.777 2.527 1.00 1.00 C ATOM 199 O THR A 13 -1.295 4.792 1.467 1.00 1.00 O ATOM 200 CB THR A 13 -1.194 6.466 4.348 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.423 5.753 4.230 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.661 7.920 4.324 1.00 1.00 C ATOM 0 H THR A 13 -1.186 6.887 1.438 1.00 1.00 H new ATOM 0 HA THR A 13 0.742 6.016 3.545 1.00 1.00 H new ATOM 0 HB THR A 13 -0.602 6.256 5.238 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.713 5.452 5.116 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.298 8.112 5.187 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.795 8.581 4.358 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.224 8.106 3.409 1.00 1.00 H new ATOM 210 N ALA A 14 -0.410 3.686 3.178 1.00 1.00 N ATOM 211 CA ALA A 14 -0.822 2.391 2.580 1.00 1.00 C ATOM 212 C ALA A 14 -2.309 2.200 2.951 1.00 1.00 C ATOM 213 O ALA A 14 -2.930 1.187 2.676 1.00 1.00 O ATOM 214 CB ALA A 14 0.041 1.287 3.178 1.00 1.00 C ATOM 0 H ALA A 14 0.076 3.634 4.073 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.698 2.366 1.497 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.248 0.327 2.750 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.090 1.483 2.954 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.100 1.260 4.258 1.00 1.00 H new ATOM 220 N PHE A 15 -2.816 3.226 3.594 1.00 1.00 N ATOM 221 CA PHE A 15 -4.206 3.321 4.061 1.00 1.00 C ATOM 222 C PHE A 15 -4.945 4.219 3.071 1.00 1.00 C ATOM 223 O PHE A 15 -6.074 4.587 3.307 1.00 1.00 O ATOM 224 CB PHE A 15 -4.254 3.948 5.438 1.00 1.00 C ATOM 225 CG PHE A 15 -2.957 3.730 6.214 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.365 2.487 6.252 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.363 4.782 6.870 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.189 2.306 6.933 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.190 4.606 7.552 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.594 3.363 7.592 1.00 1.00 C ATOM 0 H PHE A 15 -2.264 4.053 3.821 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.660 2.332 4.120 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.444 5.017 5.343 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.087 3.525 5.999 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.828 1.654 5.745 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.827 5.757 6.847 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.725 1.331 6.954 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.730 5.441 8.059 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.329 3.218 8.134 1.00 1.00 H new ATOM 240 N GLN A 16 -4.261 4.617 2.028 1.00 1.00 N ATOM 241 CA GLN A 16 -4.883 5.466 0.965 1.00 1.00 C ATOM 242 C GLN A 16 -4.203 5.237 -0.395 1.00 1.00 C ATOM 243 O GLN A 16 -4.865 4.862 -1.342 1.00 1.00 O ATOM 244 CB GLN A 16 -4.789 6.983 1.274 1.00 1.00 C ATOM 245 CG GLN A 16 -4.305 7.197 2.670 1.00 1.00 C ATOM 246 CD GLN A 16 -4.511 8.640 3.081 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.632 9.464 3.114 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.682 9.034 3.423 1.00 1.00 N ATOM 0 H GLN A 16 -3.281 4.386 1.865 1.00 1.00 H new ATOM 0 HA GLN A 16 -5.931 5.168 0.936 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.111 7.464 0.569 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -5.766 7.449 1.145 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.840 6.537 3.353 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.248 6.939 2.740 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.464 8.379 3.414 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.832 10.003 3.704 1.00 1.00 H new ATOM 257 N CYS A 17 -2.905 5.466 -0.446 1.00 1.00 N ATOM 258 CA CYS A 17 -2.096 5.293 -1.712 1.00 1.00 C ATOM 259 C CYS A 17 -2.600 4.120 -2.507 1.00 1.00 C ATOM 260 O CYS A 17 -2.851 4.181 -3.696 1.00 1.00 O ATOM 261 CB CYS A 17 -0.554 5.010 -1.462 1.00 1.00 C ATOM 262 SG CYS A 17 0.553 5.531 -2.811 1.00 1.00 S ATOM 0 H CYS A 17 -2.356 5.774 0.357 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.210 6.242 -2.236 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.251 5.518 -0.547 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.419 3.942 -1.293 1.00 1.00 H new ATOM 267 N LYS A 18 -2.718 3.047 -1.779 1.00 1.00 N ATOM 268 CA LYS A 18 -3.207 1.811 -2.438 1.00 1.00 C ATOM 269 C LYS A 18 -3.553 0.668 -1.484 1.00 1.00 C ATOM 270 O LYS A 18 -2.867 -0.336 -1.443 1.00 1.00 O ATOM 271 CB LYS A 18 -2.129 1.340 -3.467 1.00 1.00 C ATOM 272 CG LYS A 18 -2.738 0.286 -4.449 1.00 1.00 C ATOM 273 CD LYS A 18 -3.988 0.852 -5.203 1.00 1.00 C ATOM 274 CE LYS A 18 -5.311 0.272 -4.598 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.548 -1.126 -5.062 1.00 1.00 N ATOM 0 H LYS A 18 -2.504 2.973 -0.785 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.148 2.067 -2.925 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.754 2.196 -4.028 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.279 0.907 -2.940 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.982 -0.016 -5.174 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -3.022 -0.608 -3.893 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -3.998 1.940 -5.135 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.925 0.599 -6.261 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.256 0.292 -3.510 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -6.153 0.902 -4.887 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -5.947 -1.688 -4.283 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -6.215 -1.119 -5.860 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -4.648 -1.548 -5.367 1.00 1.00 H new ATOM 289 N HIS A 19 -4.607 0.850 -0.739 1.00 1.00 N ATOM 290 CA HIS A 19 -5.092 -0.163 0.234 1.00 1.00 C ATOM 291 C HIS A 19 -4.755 -1.598 -0.208 1.00 1.00 C ATOM 292 O HIS A 19 -3.943 -2.303 0.370 1.00 1.00 O ATOM 293 CB HIS A 19 -6.601 -0.001 0.348 1.00 1.00 C ATOM 294 CG HIS A 19 -6.992 1.329 0.946 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.194 2.517 0.287 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.191 1.463 2.219 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.531 3.413 1.170 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.508 2.721 2.281 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.174 1.697 -0.769 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.599 -0.003 1.193 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.050 -0.098 -0.640 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.005 -0.806 0.962 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.115 0.731 3.010 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.768 4.456 1.024 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.734 3.159 3.174 1.00 1.00 H new ATOM 306 N SER A 20 -5.411 -1.972 -1.275 1.00 1.00 N ATOM 307 CA SER A 20 -5.230 -3.327 -1.847 1.00 1.00 C ATOM 308 C SER A 20 -3.989 -3.551 -2.687 1.00 1.00 C ATOM 309 O SER A 20 -4.012 -3.951 -3.837 1.00 1.00 O ATOM 310 CB SER A 20 -6.482 -3.644 -2.669 1.00 1.00 C ATOM 311 OG SER A 20 -6.871 -2.397 -3.265 1.00 1.00 O ATOM 0 H SER A 20 -6.074 -1.382 -1.778 1.00 1.00 H new ATOM 0 HA SER A 20 -5.085 -3.998 -1.001 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.273 -4.395 -3.430 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.276 -4.043 -2.038 1.00 1.00 H new ATOM 0 HG SER A 20 -7.673 -2.532 -3.811 1.00 1.00 H new ATOM 317 N ALA A 21 -2.919 -3.250 -2.036 1.00 1.00 N ATOM 318 CA ALA A 21 -1.572 -3.396 -2.625 1.00 1.00 C ATOM 319 C ALA A 21 -0.556 -2.950 -1.628 1.00 1.00 C ATOM 320 O ALA A 21 0.604 -3.089 -1.950 1.00 1.00 O ATOM 321 CB ALA A 21 -1.385 -2.547 -3.908 1.00 1.00 C ATOM 0 H ALA A 21 -2.920 -2.894 -1.080 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.450 -4.446 -2.891 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.377 -2.693 -4.297 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.113 -2.857 -4.658 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.533 -1.493 -3.672 1.00 1.00 H new ATOM 327 N LYS A 22 -0.945 -2.438 -0.483 1.00 1.00 N ATOM 328 CA LYS A 22 0.156 -2.017 0.454 1.00 1.00 C ATOM 329 C LYS A 22 1.160 -3.172 0.560 1.00 1.00 C ATOM 330 O LYS A 22 2.338 -3.019 0.315 1.00 1.00 O ATOM 331 CB LYS A 22 -0.423 -1.651 1.876 1.00 1.00 C ATOM 332 CG LYS A 22 -1.222 -2.764 2.596 1.00 1.00 C ATOM 333 CD LYS A 22 -1.716 -2.206 3.962 1.00 1.00 C ATOM 334 CE LYS A 22 -2.378 -3.337 4.813 1.00 1.00 C ATOM 335 NZ LYS A 22 -1.482 -3.780 5.937 1.00 1.00 N ATOM 0 H LYS A 22 -1.905 -2.298 -0.168 1.00 1.00 H new ATOM 0 HA LYS A 22 0.650 -1.126 0.067 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.407 -1.355 2.518 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -1.069 -0.780 1.769 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -2.069 -3.079 1.986 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.595 -3.643 2.749 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.877 -1.775 4.509 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -2.433 -1.403 3.794 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -3.324 -2.980 5.220 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -2.607 -4.189 4.172 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -1.953 -4.531 6.481 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.589 -4.143 5.547 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -1.284 -2.973 6.562 1.00 1.00 H new ATOM 349 N TYR A 23 0.608 -4.307 0.890 1.00 1.00 N ATOM 350 CA TYR A 23 1.371 -5.587 1.060 1.00 1.00 C ATOM 351 C TYR A 23 2.077 -6.054 -0.230 1.00 1.00 C ATOM 352 O TYR A 23 2.711 -7.088 -0.243 1.00 1.00 O ATOM 353 CB TYR A 23 0.375 -6.680 1.530 1.00 1.00 C ATOM 354 CG TYR A 23 -0.943 -6.573 0.718 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.125 -7.243 -0.481 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.973 -5.784 1.185 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.310 -7.113 -1.183 1.00 1.00 C ATOM 358 CE2 TYR A 23 -3.149 -5.655 0.485 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.328 -6.317 -0.703 1.00 1.00 C ATOM 360 OH TYR A 23 -4.512 -6.167 -1.395 1.00 1.00 O ATOM 0 H TYR A 23 -0.393 -4.407 1.058 1.00 1.00 H new ATOM 0 HA TYR A 23 2.158 -5.413 1.794 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.816 -7.668 1.397 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.168 -6.564 2.594 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -0.337 -7.871 -0.870 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.853 -5.257 2.120 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.439 -7.640 -2.117 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.938 -5.028 0.873 1.00 1.00 H new ATOM 0 HH TYR A 23 -5.267 -6.325 -0.790 1.00 1.00 H new ATOM 370 N ARG A 24 1.937 -5.287 -1.269 1.00 1.00 N ATOM 371 CA ARG A 24 2.546 -5.593 -2.587 1.00 1.00 C ATOM 372 C ARG A 24 3.690 -4.674 -2.966 1.00 1.00 C ATOM 373 O ARG A 24 4.730 -5.144 -3.386 1.00 1.00 O ATOM 374 CB ARG A 24 1.451 -5.503 -3.632 1.00 1.00 C ATOM 375 CG ARG A 24 1.013 -6.918 -4.045 1.00 1.00 C ATOM 376 CD ARG A 24 -0.489 -6.934 -4.281 1.00 1.00 C ATOM 377 NE ARG A 24 -0.874 -5.703 -5.040 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.765 -5.683 -6.325 1.00 1.00 C ATOM 379 NH1 ARG A 24 0.392 -5.363 -6.812 1.00 1.00 N ATOM 380 NH2 ARG A 24 -1.809 -5.985 -7.030 1.00 1.00 N ATOM 0 H ARG A 24 1.400 -4.420 -1.256 1.00 1.00 H new ATOM 0 HA ARG A 24 2.979 -6.592 -2.529 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.600 -4.950 -3.235 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.810 -4.954 -4.503 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.538 -7.223 -4.950 1.00 1.00 H new ATOM 0 HG3 ARG A 24 1.277 -7.634 -3.267 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.773 -7.826 -4.840 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.020 -6.972 -3.330 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.221 -4.883 -4.543 1.00 1.00 H new ATOM 0 HH11 ARG A 24 1.166 -5.141 -6.185 1.00 1.00 H new ATOM 0 HH12 ARG A 24 0.529 -5.333 -7.822 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -2.684 -6.229 -6.566 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -1.756 -5.979 -8.049 1.00 1.00 H new ATOM 394 N LEU A 25 3.478 -3.390 -2.830 1.00 1.00 N ATOM 395 CA LEU A 25 4.592 -2.476 -3.195 1.00 1.00 C ATOM 396 C LEU A 25 5.471 -2.539 -1.966 1.00 1.00 C ATOM 397 O LEU A 25 6.607 -2.965 -1.998 1.00 1.00 O ATOM 398 CB LEU A 25 4.085 -1.015 -3.445 1.00 1.00 C ATOM 399 CG LEU A 25 2.558 -0.820 -3.537 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.864 -1.832 -4.488 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.988 -0.768 -2.142 1.00 1.00 C ATOM 0 H LEU A 25 2.619 -2.952 -2.497 1.00 1.00 H new ATOM 0 HA LEU A 25 5.097 -2.760 -4.118 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.461 -0.382 -2.642 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.531 -0.654 -4.372 1.00 1.00 H new ATOM 0 HG LEU A 25 2.346 0.136 -4.015 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.792 -1.638 -4.506 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.269 -1.723 -5.494 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.043 -2.847 -4.133 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.908 -0.630 -2.195 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.210 -1.701 -1.623 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.434 0.065 -1.598 1.00 1.00 H new ATOM 413 N SER A 26 4.874 -2.086 -0.912 1.00 1.00 N ATOM 414 CA SER A 26 5.496 -2.044 0.427 1.00 1.00 C ATOM 415 C SER A 26 4.423 -1.386 1.261 1.00 1.00 C ATOM 416 O SER A 26 3.919 -1.928 2.225 1.00 1.00 O ATOM 417 CB SER A 26 6.794 -1.195 0.405 1.00 1.00 C ATOM 418 OG SER A 26 7.797 -2.184 0.211 1.00 1.00 O ATOM 0 H SER A 26 3.922 -1.721 -0.929 1.00 1.00 H new ATOM 0 HA SER A 26 5.798 -3.021 0.804 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.786 -0.460 -0.400 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.938 -0.647 1.336 1.00 1.00 H new ATOM 0 HG SER A 26 7.681 -2.599 -0.669 1.00 1.00 H new ATOM 424 N PHE A 27 4.114 -0.196 0.804 1.00 1.00 N ATOM 425 CA PHE A 27 3.096 0.652 1.461 1.00 1.00 C ATOM 426 C PHE A 27 2.476 1.725 0.539 1.00 1.00 C ATOM 427 O PHE A 27 1.297 1.689 0.254 1.00 1.00 O ATOM 428 CB PHE A 27 3.723 1.372 2.653 1.00 1.00 C ATOM 429 CG PHE A 27 4.098 0.390 3.771 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.131 -0.226 4.545 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.428 0.101 4.004 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.493 -1.114 5.534 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.790 -0.787 4.990 1.00 1.00 C ATOM 434 CZ PHE A 27 4.822 -1.399 5.760 1.00 1.00 C ATOM 0 H PHE A 27 4.543 0.225 -0.020 1.00 1.00 H new ATOM 0 HA PHE A 27 2.297 -0.027 1.760 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.613 1.910 2.327 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.025 2.115 3.039 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.087 -0.010 4.373 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.191 0.577 3.406 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.732 -1.589 6.135 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.834 -1.006 5.162 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.104 -2.097 6.535 1.00 1.00 H new ATOM 444 N CYS A 28 3.318 2.634 0.110 1.00 1.00 N ATOM 445 CA CYS A 28 2.919 3.778 -0.783 1.00 1.00 C ATOM 446 C CYS A 28 3.490 3.728 -2.207 1.00 1.00 C ATOM 447 O CYS A 28 4.681 3.715 -2.430 1.00 1.00 O ATOM 448 CB CYS A 28 3.388 5.078 -0.162 1.00 1.00 C ATOM 449 SG CYS A 28 2.331 6.154 0.851 1.00 1.00 S ATOM 0 H CYS A 28 4.309 2.632 0.351 1.00 1.00 H new ATOM 0 HA CYS A 28 1.835 3.703 -0.869 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.250 4.827 0.456 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.753 5.694 -0.983 1.00 1.00 H new ATOM 454 N ARG A 29 2.573 3.738 -3.115 1.00 1.00 N ATOM 455 CA ARG A 29 2.885 3.696 -4.579 1.00 1.00 C ATOM 456 C ARG A 29 1.906 4.403 -5.551 1.00 1.00 C ATOM 457 O ARG A 29 2.231 5.444 -6.071 1.00 1.00 O ATOM 458 CB ARG A 29 3.036 2.236 -4.996 1.00 1.00 C ATOM 459 CG ARG A 29 4.064 2.130 -6.148 1.00 1.00 C ATOM 460 CD ARG A 29 3.456 2.422 -7.513 1.00 1.00 C ATOM 461 NE ARG A 29 2.272 1.519 -7.645 1.00 1.00 N ATOM 462 CZ ARG A 29 2.304 0.555 -8.507 1.00 1.00 C ATOM 463 NH1 ARG A 29 1.894 0.805 -9.717 1.00 1.00 N ATOM 464 NH2 ARG A 29 2.744 -0.595 -8.095 1.00 1.00 N ATOM 0 H ARG A 29 1.575 3.775 -2.906 1.00 1.00 H new ATOM 0 HA ARG A 29 3.800 4.280 -4.675 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.363 1.636 -4.147 1.00 1.00 H new ATOM 0 HB3 ARG A 29 2.073 1.837 -5.316 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.882 2.827 -5.964 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.494 1.128 -6.154 1.00 1.00 H new ATOM 0 HD2 ARG A 29 3.158 3.468 -7.591 1.00 1.00 H new ATOM 0 HD3 ARG A 29 4.178 2.236 -8.308 1.00 1.00 H new ATOM 0 HE ARG A 29 1.448 1.661 -7.062 1.00 1.00 H new ATOM 0 HH11 ARG A 29 1.561 1.738 -9.960 1.00 1.00 H new ATOM 0 HH12 ARG A 29 1.906 0.068 -10.422 1.00 1.00 H new ATOM 0 HH21 ARG A 29 3.046 -0.709 -7.127 1.00 1.00 H new ATOM 0 HH22 ARG A 29 2.788 -1.385 -8.739 1.00 1.00 H new ATOM 478 N LYS A 30 0.737 3.868 -5.803 1.00 1.00 N ATOM 479 CA LYS A 30 -0.225 4.549 -6.763 1.00 1.00 C ATOM 480 C LYS A 30 -0.401 6.092 -6.638 1.00 1.00 C ATOM 481 O LYS A 30 -0.663 6.765 -7.623 1.00 1.00 O ATOM 482 CB LYS A 30 -1.628 3.887 -6.612 1.00 1.00 C ATOM 483 CG LYS A 30 -1.910 2.872 -7.763 1.00 1.00 C ATOM 484 CD LYS A 30 -2.152 3.572 -9.134 1.00 1.00 C ATOM 485 CE LYS A 30 -3.362 4.538 -9.096 1.00 1.00 C ATOM 486 NZ LYS A 30 -2.907 5.913 -8.718 1.00 1.00 N ATOM 0 H LYS A 30 0.397 2.997 -5.396 1.00 1.00 H new ATOM 0 HA LYS A 30 0.235 4.407 -7.741 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.688 3.375 -5.652 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.397 4.659 -6.610 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.067 2.187 -7.853 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.783 2.271 -7.507 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.257 4.125 -9.420 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.318 2.816 -9.901 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.849 4.562 -10.071 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.101 4.180 -8.379 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.446 6.242 -7.892 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.894 5.891 -8.484 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.064 6.562 -9.515 1.00 1.00 H new ATOM 500 N THR A 31 -0.265 6.545 -5.430 1.00 1.00 N ATOM 501 CA THR A 31 -0.385 7.981 -5.010 1.00 1.00 C ATOM 502 C THR A 31 0.966 8.511 -4.543 1.00 1.00 C ATOM 503 O THR A 31 1.125 9.665 -4.197 1.00 1.00 O ATOM 504 CB THR A 31 -1.366 7.978 -3.895 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.488 7.244 -4.377 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.895 9.360 -3.521 1.00 1.00 C ATOM 0 H THR A 31 -0.057 5.927 -4.645 1.00 1.00 H new ATOM 0 HA THR A 31 -0.707 8.625 -5.829 1.00 1.00 H new ATOM 0 HB THR A 31 -0.872 7.569 -3.014 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.234 7.338 -3.749 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.605 9.268 -2.699 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.065 9.996 -3.214 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.393 9.804 -4.383 1.00 1.00 H new ATOM 514 N CYS A 32 1.879 7.604 -4.570 1.00 1.00 N ATOM 515 CA CYS A 32 3.273 7.850 -4.153 1.00 1.00 C ATOM 516 C CYS A 32 4.294 7.918 -5.281 1.00 1.00 C ATOM 517 O CYS A 32 4.105 7.422 -6.372 1.00 1.00 O ATOM 518 CB CYS A 32 3.466 6.743 -3.153 1.00 1.00 C ATOM 519 SG CYS A 32 2.056 6.613 -2.020 1.00 1.00 S ATOM 0 H CYS A 32 1.707 6.648 -4.882 1.00 1.00 H new ATOM 0 HA CYS A 32 3.442 8.844 -3.738 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.600 5.797 -3.678 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.377 6.923 -2.582 1.00 1.00 H new