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 Single : A 13 THR OG1 : rot 132:sc= -0.932! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0251 F(o=-1.4!,f=-0.025) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -3.19 X(o=-3.2,f=-3.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.134 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 33:sc= 0.666 USER MOD Single : A 26 SER OG : rot 54:sc= 1.2 USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.013 (180deg=-0.284) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.364 10.437 0.495 1.00 1.00 N ATOM 187 CA CYS A 12 0.273 9.065 -0.069 1.00 1.00 C ATOM 188 C CYS A 12 0.440 8.175 1.164 1.00 1.00 C ATOM 189 O CYS A 12 1.260 8.457 2.017 1.00 1.00 O ATOM 190 CB CYS A 12 1.412 8.820 -1.073 1.00 1.00 C ATOM 191 SG CYS A 12 2.882 8.081 -0.318 1.00 1.00 S ATOM 0 HA CYS A 12 -0.654 8.880 -0.611 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.052 8.167 -1.868 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.687 9.766 -1.538 1.00 1.00 H new ATOM 196 N THR A 13 -0.345 7.144 1.265 1.00 1.00 N ATOM 197 CA THR A 13 -0.250 6.229 2.419 1.00 1.00 C ATOM 198 C THR A 13 -0.879 4.909 2.055 1.00 1.00 C ATOM 199 O THR A 13 -1.928 4.968 1.439 1.00 1.00 O ATOM 200 CB THR A 13 -1.008 6.839 3.627 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.177 6.074 3.916 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.629 8.200 3.354 1.00 1.00 C ATOM 0 H THR A 13 -1.060 6.896 0.581 1.00 1.00 H new ATOM 0 HA THR A 13 0.797 6.081 2.683 1.00 1.00 H new ATOM 0 HB THR A 13 -0.246 6.875 4.406 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.218 5.890 4.878 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.139 8.554 4.250 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.847 8.908 3.078 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.346 8.115 2.538 1.00 1.00 H new ATOM 210 N ALA A 14 -0.319 3.790 2.412 1.00 1.00 N ATOM 211 CA ALA A 14 -1.003 2.515 2.038 1.00 1.00 C ATOM 212 C ALA A 14 -2.449 2.552 2.614 1.00 1.00 C ATOM 213 O ALA A 14 -3.282 1.740 2.273 1.00 1.00 O ATOM 214 CB ALA A 14 -0.247 1.324 2.640 1.00 1.00 C ATOM 0 H ALA A 14 0.555 3.697 2.930 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.026 2.407 0.954 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.750 0.397 2.364 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.774 1.310 2.258 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.227 1.417 3.726 1.00 1.00 H new ATOM 220 N PHE A 15 -2.731 3.491 3.486 1.00 1.00 N ATOM 221 CA PHE A 15 -4.084 3.615 4.094 1.00 1.00 C ATOM 222 C PHE A 15 -5.033 4.387 3.175 1.00 1.00 C ATOM 223 O PHE A 15 -6.147 4.685 3.548 1.00 1.00 O ATOM 224 CB PHE A 15 -3.975 4.363 5.409 1.00 1.00 C ATOM 225 CG PHE A 15 -2.585 4.243 6.030 1.00 1.00 C ATOM 226 CD1 PHE A 15 -1.951 3.024 6.122 1.00 1.00 C ATOM 227 CD2 PHE A 15 -1.951 5.375 6.478 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.692 2.943 6.656 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.694 5.307 7.013 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.055 4.085 7.106 1.00 1.00 C ATOM 0 H PHE A 15 -2.061 4.190 3.806 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.480 2.611 4.250 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.208 5.415 5.246 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.717 3.976 6.107 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.447 2.131 5.773 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.450 6.330 6.407 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.196 1.986 6.726 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.203 6.204 7.361 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.937 4.022 7.528 1.00 1.00 H new ATOM 240 N GLN A 16 -4.539 4.713 2.015 1.00 1.00 N ATOM 241 CA GLN A 16 -5.324 5.462 0.989 1.00 1.00 C ATOM 242 C GLN A 16 -4.745 5.195 -0.391 1.00 1.00 C ATOM 243 O GLN A 16 -5.404 4.667 -1.262 1.00 1.00 O ATOM 244 CB GLN A 16 -5.281 6.991 1.240 1.00 1.00 C ATOM 245 CG GLN A 16 -4.796 7.325 2.656 1.00 1.00 C ATOM 246 CD GLN A 16 -5.029 8.792 3.003 1.00 1.00 C ATOM 247 OE1 GLN A 16 -5.496 9.568 2.077 1.00 1.00 O flip ATOM 248 NE2 GLN A 16 -4.794 9.249 4.105 1.00 1.00 N flip ATOM 0 H GLN A 16 -3.589 4.483 1.724 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.357 5.120 1.054 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.621 7.460 0.510 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.275 7.412 1.088 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.316 6.694 3.377 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.734 7.096 2.740 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -4.426 8.645 4.840 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -4.965 10.237 4.295 1.00 1.00 H new ATOM 257 N CYS A 17 -3.498 5.578 -0.529 1.00 1.00 N ATOM 258 CA CYS A 17 -2.730 5.422 -1.798 1.00 1.00 C ATOM 259 C CYS A 17 -3.051 4.159 -2.552 1.00 1.00 C ATOM 260 O CYS A 17 -3.240 4.146 -3.755 1.00 1.00 O ATOM 261 CB CYS A 17 -1.209 5.414 -1.535 1.00 1.00 C ATOM 262 SG CYS A 17 -0.344 6.631 -2.541 1.00 1.00 S ATOM 0 H CYS A 17 -2.962 6.011 0.223 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.028 6.279 -2.401 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.022 5.617 -0.480 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.810 4.421 -1.744 1.00 1.00 H new ATOM 267 N LYS A 18 -3.073 3.124 -1.763 1.00 1.00 N ATOM 268 CA LYS A 18 -3.369 1.785 -2.318 1.00 1.00 C ATOM 269 C LYS A 18 -3.589 0.723 -1.238 1.00 1.00 C ATOM 270 O LYS A 18 -2.772 -0.160 -1.062 1.00 1.00 O ATOM 271 CB LYS A 18 -2.185 1.396 -3.272 1.00 1.00 C ATOM 272 CG LYS A 18 -2.715 0.403 -4.325 1.00 1.00 C ATOM 273 CD LYS A 18 -3.791 1.126 -5.212 1.00 1.00 C ATOM 274 CE LYS A 18 -3.291 1.242 -6.644 1.00 1.00 C ATOM 275 NZ LYS A 18 -3.667 0.020 -7.424 1.00 1.00 N ATOM 0 H LYS A 18 -2.898 3.151 -0.758 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.310 1.827 -2.867 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.782 2.285 -3.758 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.371 0.947 -2.703 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.896 0.040 -4.947 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -3.153 -0.467 -3.836 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.727 0.569 -5.189 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.000 2.117 -4.809 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.717 2.128 -7.115 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.208 1.367 -6.650 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -3.320 0.111 -8.400 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -3.240 -0.819 -6.982 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -4.702 -0.082 -7.432 1.00 1.00 H new ATOM 289 N HIS A 19 -4.695 0.847 -0.557 1.00 1.00 N ATOM 290 CA HIS A 19 -5.088 -0.099 0.534 1.00 1.00 C ATOM 291 C HIS A 19 -4.575 -1.560 0.435 1.00 1.00 C ATOM 292 O HIS A 19 -3.496 -1.908 0.888 1.00 1.00 O ATOM 293 CB HIS A 19 -6.620 -0.068 0.571 1.00 1.00 C ATOM 294 CG HIS A 19 -7.071 1.226 1.224 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.146 1.328 2.513 1.00 1.00 N ATOM 296 CD2 HIS A 19 -7.441 2.401 0.620 1.00 1.00 C ATOM 297 CE1 HIS A 19 -7.555 2.558 2.646 1.00 1.00 C ATOM 298 NE2 HIS A 19 -7.753 3.255 1.556 1.00 1.00 N ATOM 0 H HIS A 19 -5.370 1.594 -0.717 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.605 0.245 1.448 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.023 -0.141 -0.439 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.001 -0.924 1.128 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -6.940 0.633 3.231 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.469 2.587 -0.444 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.725 2.988 3.622 1.00 1.00 H new ATOM 306 N SER A 20 -5.380 -2.395 -0.169 1.00 1.00 N ATOM 307 CA SER A 20 -5.044 -3.836 -0.339 1.00 1.00 C ATOM 308 C SER A 20 -3.986 -4.088 -1.421 1.00 1.00 C ATOM 309 O SER A 20 -4.204 -4.818 -2.372 1.00 1.00 O ATOM 310 CB SER A 20 -6.356 -4.600 -0.676 1.00 1.00 C ATOM 311 OG SER A 20 -7.402 -3.629 -0.658 1.00 1.00 O ATOM 0 H SER A 20 -6.282 -2.127 -0.562 1.00 1.00 H new ATOM 0 HA SER A 20 -4.606 -4.196 0.592 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.287 -5.079 -1.653 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.545 -5.388 0.053 1.00 1.00 H new ATOM 0 HG SER A 20 -8.255 -4.063 -0.868 1.00 1.00 H new ATOM 317 N ALA A 21 -2.865 -3.448 -1.226 1.00 1.00 N ATOM 318 CA ALA A 21 -1.685 -3.523 -2.116 1.00 1.00 C ATOM 319 C ALA A 21 -0.459 -3.164 -1.319 1.00 1.00 C ATOM 320 O ALA A 21 0.619 -3.338 -1.841 1.00 1.00 O ATOM 321 CB ALA A 21 -1.833 -2.553 -3.253 1.00 1.00 C ATOM 0 H ALA A 21 -2.720 -2.834 -0.424 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.597 -4.532 -2.519 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.959 -2.617 -3.902 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.728 -2.797 -3.825 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.919 -1.541 -2.859 1.00 1.00 H new ATOM 327 N LYS A 22 -0.594 -2.679 -0.111 1.00 1.00 N ATOM 328 CA LYS A 22 0.643 -2.339 0.660 1.00 1.00 C ATOM 329 C LYS A 22 1.596 -3.546 0.741 1.00 1.00 C ATOM 330 O LYS A 22 2.781 -3.400 0.936 1.00 1.00 O ATOM 331 CB LYS A 22 0.219 -1.870 2.058 1.00 1.00 C ATOM 332 CG LYS A 22 -0.427 -2.982 2.888 1.00 1.00 C ATOM 333 CD LYS A 22 -0.795 -2.371 4.257 1.00 1.00 C ATOM 334 CE LYS A 22 -2.024 -3.106 4.867 1.00 1.00 C ATOM 335 NZ LYS A 22 -3.105 -2.157 5.298 1.00 1.00 N ATOM 0 H LYS A 22 -1.479 -2.507 0.365 1.00 1.00 H new ATOM 0 HA LYS A 22 1.189 -1.543 0.154 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.092 -1.488 2.588 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.483 -1.042 1.961 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.315 -3.370 2.388 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.260 -3.819 3.012 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.055 -2.445 4.936 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.018 -1.310 4.141 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.428 -3.803 4.133 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.701 -3.698 5.724 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.901 -2.695 5.697 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -2.730 -1.508 6.019 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -3.434 -1.610 4.477 1.00 1.00 H new ATOM 349 N TYR A 23 1.042 -4.718 0.572 1.00 1.00 N ATOM 350 CA TYR A 23 1.861 -5.966 0.630 1.00 1.00 C ATOM 351 C TYR A 23 2.321 -6.389 -0.783 1.00 1.00 C ATOM 352 O TYR A 23 2.861 -7.459 -0.981 1.00 1.00 O ATOM 353 CB TYR A 23 0.989 -7.037 1.314 1.00 1.00 C ATOM 354 CG TYR A 23 -0.396 -7.145 0.662 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.432 -6.315 1.046 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.628 -8.090 -0.312 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.669 -6.438 0.462 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.869 -8.211 -0.891 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.901 -7.384 -0.510 1.00 1.00 C ATOM 360 OH TYR A 23 -4.141 -7.496 -1.109 1.00 1.00 O ATOM 0 H TYR A 23 0.048 -4.866 0.395 1.00 1.00 H new ATOM 0 HA TYR A 23 2.777 -5.816 1.202 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.492 -8.003 1.262 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.876 -6.793 2.370 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.268 -5.567 1.808 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.173 -8.743 -0.624 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.471 -5.783 0.770 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.035 -8.961 -1.650 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.558 -6.611 -1.167 1.00 1.00 H new ATOM 370 N ARG A 24 2.056 -5.507 -1.711 1.00 1.00 N ATOM 371 CA ARG A 24 2.423 -5.678 -3.147 1.00 1.00 C ATOM 372 C ARG A 24 3.561 -4.698 -3.416 1.00 1.00 C ATOM 373 O ARG A 24 4.560 -5.060 -4.003 1.00 1.00 O ATOM 374 CB ARG A 24 1.260 -5.324 -4.085 1.00 1.00 C ATOM 375 CG ARG A 24 0.954 -6.511 -5.019 1.00 1.00 C ATOM 376 CD ARG A 24 -0.407 -7.046 -4.651 1.00 1.00 C ATOM 377 NE ARG A 24 -1.394 -5.933 -4.848 1.00 1.00 N ATOM 378 CZ ARG A 24 -2.559 -5.936 -4.255 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.720 -6.638 -3.175 1.00 1.00 N ATOM 380 NH2 ARG A 24 -3.525 -5.231 -4.761 1.00 1.00 N ATOM 0 H ARG A 24 1.574 -4.629 -1.518 1.00 1.00 H new ATOM 0 HA ARG A 24 2.694 -6.718 -3.332 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.375 -5.073 -3.501 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.513 -4.443 -4.675 1.00 1.00 H new ATOM 0 HG2 ARG A 24 0.970 -6.192 -6.061 1.00 1.00 H new ATOM 0 HG3 ARG A 24 1.712 -7.287 -4.912 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.664 -7.902 -5.274 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -0.418 -7.390 -3.617 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.150 -5.154 -5.460 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -1.942 -7.179 -2.798 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -3.624 -6.648 -2.703 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.369 -4.686 -5.609 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -4.440 -5.222 -4.311 1.00 1.00 H new ATOM 394 N LEU A 25 3.376 -3.469 -2.997 1.00 1.00 N ATOM 395 CA LEU A 25 4.462 -2.492 -3.226 1.00 1.00 C ATOM 396 C LEU A 25 5.247 -2.585 -1.920 1.00 1.00 C ATOM 397 O LEU A 25 6.285 -3.212 -1.873 1.00 1.00 O ATOM 398 CB LEU A 25 3.904 -1.044 -3.454 1.00 1.00 C ATOM 399 CG LEU A 25 2.383 -0.831 -3.515 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.648 -1.812 -4.468 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.844 -0.874 -2.112 1.00 1.00 C ATOM 0 H LEU A 25 2.545 -3.117 -2.522 1.00 1.00 H new ATOM 0 HA LEU A 25 5.055 -2.700 -4.117 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.293 -0.412 -2.655 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.326 -0.672 -4.388 1.00 1.00 H new ATOM 0 HG LEU A 25 2.190 0.148 -3.955 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.579 -1.598 -4.456 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.031 -1.691 -5.481 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.817 -2.837 -4.136 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.764 -0.725 -2.132 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.068 -1.843 -1.666 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.308 -0.086 -1.520 1.00 1.00 H new ATOM 413 N SER A 26 4.733 -1.963 -0.899 1.00 1.00 N ATOM 414 CA SER A 26 5.382 -1.970 0.452 1.00 1.00 C ATOM 415 C SER A 26 4.515 -1.130 1.360 1.00 1.00 C ATOM 416 O SER A 26 4.199 -1.472 2.482 1.00 1.00 O ATOM 417 CB SER A 26 6.793 -1.338 0.415 1.00 1.00 C ATOM 418 OG SER A 26 7.658 -2.449 0.246 1.00 1.00 O ATOM 0 H SER A 26 3.863 -1.432 -0.941 1.00 1.00 H new ATOM 0 HA SER A 26 5.482 -2.999 0.796 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.891 -0.627 -0.405 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.013 -0.796 1.335 1.00 1.00 H new ATOM 0 HG SER A 26 7.373 -2.970 -0.534 1.00 1.00 H new ATOM 424 N PHE A 27 4.149 -0.021 0.783 1.00 1.00 N ATOM 425 CA PHE A 27 3.308 0.967 1.481 1.00 1.00 C ATOM 426 C PHE A 27 2.675 1.968 0.513 1.00 1.00 C ATOM 427 O PHE A 27 1.475 2.081 0.421 1.00 1.00 O ATOM 428 CB PHE A 27 4.148 1.762 2.472 1.00 1.00 C ATOM 429 CG PHE A 27 4.549 0.950 3.703 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.589 0.481 4.580 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.883 0.670 3.948 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.951 -0.257 5.683 1.00 1.00 C ATOM 433 CE2 PHE A 27 6.243 -0.066 5.049 1.00 1.00 C ATOM 434 CZ PHE A 27 5.282 -0.535 5.921 1.00 1.00 C ATOM 0 H PHE A 27 4.409 0.241 -0.168 1.00 1.00 H new ATOM 0 HA PHE A 27 2.522 0.406 1.987 1.00 1.00 H new ATOM 0 HB2 PHE A 27 5.047 2.121 1.972 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.588 2.641 2.790 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.546 0.696 4.398 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.642 1.032 3.271 1.00 1.00 H new ATOM 0 HE1 PHE A 27 3.194 -0.619 6.363 1.00 1.00 H new ATOM 0 HE2 PHE A 27 7.285 -0.280 5.234 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.569 -1.116 6.785 1.00 1.00 H new ATOM 444 N CYS A 28 3.523 2.667 -0.193 1.00 1.00 N ATOM 445 CA CYS A 28 3.055 3.705 -1.170 1.00 1.00 C ATOM 446 C CYS A 28 3.544 3.666 -2.609 1.00 1.00 C ATOM 447 O CYS A 28 4.730 3.711 -2.857 1.00 1.00 O ATOM 448 CB CYS A 28 3.442 5.068 -0.680 1.00 1.00 C ATOM 449 SG CYS A 28 2.343 6.197 0.216 1.00 1.00 S ATOM 0 H CYS A 28 4.536 2.564 -0.136 1.00 1.00 H new ATOM 0 HA CYS A 28 1.990 3.476 -1.208 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.310 4.921 -0.037 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.785 5.616 -1.557 1.00 1.00 H new ATOM 454 N ARG A 29 2.594 3.623 -3.483 1.00 1.00 N ATOM 455 CA ARG A 29 2.856 3.604 -4.951 1.00 1.00 C ATOM 456 C ARG A 29 1.905 4.474 -5.826 1.00 1.00 C ATOM 457 O ARG A 29 2.218 5.609 -6.093 1.00 1.00 O ATOM 458 CB ARG A 29 2.802 2.192 -5.522 1.00 1.00 C ATOM 459 CG ARG A 29 3.531 2.310 -6.893 1.00 1.00 C ATOM 460 CD ARG A 29 3.037 1.232 -7.843 1.00 1.00 C ATOM 461 NE ARG A 29 3.027 -0.051 -7.083 1.00 1.00 N ATOM 462 CZ ARG A 29 3.706 -1.051 -7.549 1.00 1.00 C ATOM 463 NH1 ARG A 29 3.224 -1.644 -8.601 1.00 1.00 N ATOM 464 NH2 ARG A 29 4.798 -1.380 -6.944 1.00 1.00 N ATOM 0 H ARG A 29 1.604 3.599 -3.238 1.00 1.00 H new ATOM 0 HA ARG A 29 3.855 4.036 -5.009 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.299 1.477 -4.866 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.774 1.850 -5.645 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.353 3.295 -7.324 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.607 2.214 -6.750 1.00 1.00 H new ATOM 0 HD2 ARG A 29 2.039 1.470 -8.210 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.688 1.159 -8.714 1.00 1.00 H new ATOM 0 HE ARG A 29 2.497 -0.139 -6.216 1.00 1.00 H new ATOM 0 HH11 ARG A 29 2.352 -1.316 -9.017 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.718 -2.437 -9.010 1.00 1.00 H new ATOM 0 HH21 ARG A 29 5.104 -0.857 -6.123 1.00 1.00 H new ATOM 0 HH22 ARG A 29 5.355 -2.163 -7.287 1.00 1.00 H new ATOM 478 N LYS A 30 0.779 3.962 -6.261 1.00 1.00 N ATOM 479 CA LYS A 30 -0.173 4.784 -7.128 1.00 1.00 C ATOM 480 C LYS A 30 -0.220 6.344 -6.955 1.00 1.00 C ATOM 481 O LYS A 30 0.204 7.095 -7.813 1.00 1.00 O ATOM 482 CB LYS A 30 -1.600 4.208 -6.927 1.00 1.00 C ATOM 483 CG LYS A 30 -2.642 4.891 -7.882 1.00 1.00 C ATOM 484 CD LYS A 30 -2.575 4.269 -9.309 1.00 1.00 C ATOM 485 CE LYS A 30 -3.531 5.035 -10.252 1.00 1.00 C ATOM 486 NZ LYS A 30 -3.018 6.421 -10.486 1.00 1.00 N ATOM 0 H LYS A 30 0.464 3.013 -6.062 1.00 1.00 H new ATOM 0 HA LYS A 30 0.234 4.679 -8.134 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.588 3.134 -7.111 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.908 4.351 -5.891 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.647 4.773 -7.476 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.444 5.962 -7.937 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.555 4.317 -9.691 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.852 3.215 -9.271 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.620 4.506 -11.201 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.529 5.077 -9.816 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.484 6.827 -11.322 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.222 7.012 -9.655 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -1.991 6.389 -10.644 1.00 1.00 H new ATOM 500 N THR A 31 -0.744 6.766 -5.837 1.00 1.00 N ATOM 501 CA THR A 31 -0.889 8.238 -5.469 1.00 1.00 C ATOM 502 C THR A 31 0.393 8.735 -4.799 1.00 1.00 C ATOM 503 O THR A 31 0.574 9.861 -4.385 1.00 1.00 O ATOM 504 CB THR A 31 -2.078 8.274 -4.557 1.00 1.00 C ATOM 505 OG1 THR A 31 -3.178 7.956 -5.404 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.396 9.622 -3.862 1.00 1.00 C ATOM 0 H THR A 31 -1.099 6.133 -5.120 1.00 1.00 H new ATOM 0 HA THR A 31 -1.038 8.895 -6.326 1.00 1.00 H new ATOM 0 HB THR A 31 -1.876 7.592 -3.731 1.00 1.00 H new ATOM 0 HG1 THR A 31 -4.006 7.956 -4.879 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.279 9.508 -3.233 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.548 9.923 -3.247 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.585 10.385 -4.617 1.00 1.00 H new ATOM 514 N CYS A 32 1.245 7.779 -4.740 1.00 1.00 N ATOM 515 CA CYS A 32 2.587 7.894 -4.156 1.00 1.00 C ATOM 516 C CYS A 32 3.683 8.046 -5.197 1.00 1.00 C ATOM 517 O CYS A 32 4.770 8.452 -4.842 1.00 1.00 O ATOM 518 CB CYS A 32 2.662 6.649 -3.334 1.00 1.00 C ATOM 519 SG CYS A 32 1.165 5.623 -3.411 1.00 1.00 S ATOM 0 H CYS A 32 1.047 6.847 -5.103 1.00 1.00 H new ATOM 0 HA CYS A 32 2.745 8.796 -3.564 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.514 6.056 -3.667 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.850 6.922 -2.296 1.00 1.00 H new