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 126:sc= -1.85! USER MOD Single : A 16 GLN : amide:sc= -2.9! C(o=-2.9!,f=-5.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -3.61! C(o=-4.9!,f=-3.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.12 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.187) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0307 USER MOD Single : A 26 SER OG : rot 12:sc= 1.24 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.228 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.412 10.398 1.378 1.00 1.00 N ATOM 187 CA CYS A 12 0.244 9.065 0.719 1.00 1.00 C ATOM 188 C CYS A 12 0.484 8.037 1.829 1.00 1.00 C ATOM 189 O CYS A 12 1.430 8.149 2.585 1.00 1.00 O ATOM 190 CB CYS A 12 1.293 8.804 -0.424 1.00 1.00 C ATOM 191 SG CYS A 12 2.860 8.018 0.069 1.00 1.00 S ATOM 0 HA CYS A 12 -0.742 9.008 0.257 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.822 8.178 -1.182 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.525 9.758 -0.898 1.00 1.00 H new ATOM 196 N THR A 13 -0.395 7.082 1.918 1.00 1.00 N ATOM 197 CA THR A 13 -0.283 6.018 2.936 1.00 1.00 C ATOM 198 C THR A 13 -0.864 4.757 2.322 1.00 1.00 C ATOM 199 O THR A 13 -1.586 4.851 1.346 1.00 1.00 O ATOM 200 CB THR A 13 -1.075 6.451 4.202 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.300 5.731 4.201 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.546 7.904 4.173 1.00 1.00 C ATOM 0 H THR A 13 -1.208 6.997 1.307 1.00 1.00 H new ATOM 0 HA THR A 13 0.750 5.838 3.234 1.00 1.00 H new ATOM 0 HB THR A 13 -0.406 6.283 5.046 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.404 5.261 5.054 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.090 8.128 5.090 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.683 8.565 4.092 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.202 8.057 3.316 1.00 1.00 H new ATOM 210 N ALA A 14 -0.578 3.622 2.897 1.00 1.00 N ATOM 211 CA ALA A 14 -1.144 2.382 2.307 1.00 1.00 C ATOM 212 C ALA A 14 -2.603 2.299 2.803 1.00 1.00 C ATOM 213 O ALA A 14 -3.349 1.401 2.468 1.00 1.00 O ATOM 214 CB ALA A 14 -0.323 1.188 2.797 1.00 1.00 C ATOM 0 H ALA A 14 0.005 3.501 3.725 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.115 2.381 1.217 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.727 0.269 2.372 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.714 1.307 2.484 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.370 1.136 3.885 1.00 1.00 H new ATOM 220 N PHE A 15 -2.949 3.275 3.608 1.00 1.00 N ATOM 221 CA PHE A 15 -4.293 3.395 4.185 1.00 1.00 C ATOM 222 C PHE A 15 -5.071 4.247 3.178 1.00 1.00 C ATOM 223 O PHE A 15 -6.206 4.593 3.424 1.00 1.00 O ATOM 224 CB PHE A 15 -4.224 4.116 5.526 1.00 1.00 C ATOM 225 CG PHE A 15 -2.903 3.870 6.263 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.354 2.606 6.312 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.246 4.918 6.876 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.168 2.392 6.965 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.060 4.710 7.532 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.514 3.445 7.580 1.00 1.00 C ATOM 0 H PHE A 15 -2.312 4.019 3.891 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.757 2.424 4.360 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.352 5.186 5.365 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.052 3.787 6.154 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.861 1.781 5.834 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.670 5.911 6.839 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.743 1.400 7.000 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.554 5.536 8.010 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.420 3.277 8.095 1.00 1.00 H new ATOM 240 N GLN A 16 -4.410 4.621 2.102 1.00 1.00 N ATOM 241 CA GLN A 16 -5.054 5.431 1.022 1.00 1.00 C ATOM 242 C GLN A 16 -4.432 5.224 -0.378 1.00 1.00 C ATOM 243 O GLN A 16 -5.126 4.774 -1.267 1.00 1.00 O ATOM 244 CB GLN A 16 -4.981 6.939 1.335 1.00 1.00 C ATOM 245 CG GLN A 16 -4.361 7.148 2.684 1.00 1.00 C ATOM 246 CD GLN A 16 -4.514 8.592 3.062 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.640 9.414 2.944 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.636 8.984 3.540 1.00 1.00 N ATOM 0 H GLN A 16 -3.431 4.392 1.928 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.085 5.077 0.999 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.394 7.450 0.572 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -5.981 7.373 1.313 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.843 6.510 3.425 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.307 6.872 2.663 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.401 8.319 3.656 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.764 9.961 3.805 1.00 1.00 H new ATOM 257 N CYS A 17 -3.157 5.544 -0.527 1.00 1.00 N ATOM 258 CA CYS A 17 -2.396 5.413 -1.840 1.00 1.00 C ATOM 259 C CYS A 17 -2.958 4.285 -2.658 1.00 1.00 C ATOM 260 O CYS A 17 -3.302 4.394 -3.818 1.00 1.00 O ATOM 261 CB CYS A 17 -0.833 5.103 -1.643 1.00 1.00 C ATOM 262 SG CYS A 17 0.313 5.694 -2.933 1.00 1.00 S ATOM 0 H CYS A 17 -2.586 5.906 0.237 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.508 6.378 -2.335 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.522 5.536 -0.693 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.713 4.023 -1.556 1.00 1.00 H new ATOM 267 N LYS A 18 -3.017 3.189 -1.960 1.00 1.00 N ATOM 268 CA LYS A 18 -3.537 1.951 -2.571 1.00 1.00 C ATOM 269 C LYS A 18 -3.784 0.850 -1.540 1.00 1.00 C ATOM 270 O LYS A 18 -2.975 -0.047 -1.393 1.00 1.00 O ATOM 271 CB LYS A 18 -2.513 1.495 -3.648 1.00 1.00 C ATOM 272 CG LYS A 18 -2.949 0.182 -4.367 1.00 1.00 C ATOM 273 CD LYS A 18 -4.414 0.276 -4.921 1.00 1.00 C ATOM 274 CE LYS A 18 -4.426 0.624 -6.412 1.00 1.00 C ATOM 275 NZ LYS A 18 -4.522 -0.647 -7.194 1.00 1.00 N ATOM 0 H LYS A 18 -2.724 3.103 -0.987 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.508 2.150 -3.024 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.391 2.287 -4.387 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.541 1.343 -3.179 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.263 -0.027 -5.188 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.877 -0.654 -3.671 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.926 -0.673 -4.763 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.967 1.033 -4.365 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.269 1.275 -6.642 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -3.520 1.167 -6.682 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -4.531 -0.429 -8.211 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -3.704 -1.251 -6.977 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.398 -1.146 -6.939 1.00 1.00 H new ATOM 289 N HIS A 19 -4.882 0.944 -0.846 1.00 1.00 N ATOM 290 CA HIS A 19 -5.251 -0.068 0.187 1.00 1.00 C ATOM 291 C HIS A 19 -4.736 -1.520 -0.070 1.00 1.00 C ATOM 292 O HIS A 19 -3.751 -1.965 0.502 1.00 1.00 O ATOM 293 CB HIS A 19 -6.781 -0.003 0.273 1.00 1.00 C ATOM 294 CG HIS A 19 -7.169 1.328 0.910 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.422 2.532 0.292 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.302 1.442 2.195 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.717 3.409 1.209 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.627 2.699 2.304 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.558 1.700 -0.953 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.757 0.178 1.127 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.221 -0.091 -0.720 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.164 -0.834 0.866 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.177 0.696 2.966 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.970 4.453 1.095 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.806 3.117 3.217 1.00 1.00 H new ATOM 306 N SER A 20 -5.401 -2.238 -0.939 1.00 1.00 N ATOM 307 CA SER A 20 -4.992 -3.646 -1.251 1.00 1.00 C ATOM 308 C SER A 20 -3.680 -3.879 -2.014 1.00 1.00 C ATOM 309 O SER A 20 -3.583 -4.712 -2.898 1.00 1.00 O ATOM 310 CB SER A 20 -6.158 -4.323 -2.034 1.00 1.00 C ATOM 311 OG SER A 20 -7.244 -3.395 -2.003 1.00 1.00 O ATOM 0 H SER A 20 -6.218 -1.908 -1.452 1.00 1.00 H new ATOM 0 HA SER A 20 -4.787 -4.083 -0.274 1.00 1.00 H new ATOM 0 HB2 SER A 20 -5.863 -4.544 -3.060 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.440 -5.269 -1.573 1.00 1.00 H new ATOM 0 HG SER A 20 -8.009 -3.771 -2.486 1.00 1.00 H new ATOM 317 N ALA A 21 -2.661 -3.140 -1.694 1.00 1.00 N ATOM 318 CA ALA A 21 -1.386 -3.357 -2.402 1.00 1.00 C ATOM 319 C ALA A 21 -0.270 -3.046 -1.466 1.00 1.00 C ATOM 320 O ALA A 21 0.869 -3.126 -1.867 1.00 1.00 O ATOM 321 CB ALA A 21 -1.294 -2.459 -3.622 1.00 1.00 C ATOM 0 H ALA A 21 -2.658 -2.408 -0.984 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.326 -4.393 -2.735 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.346 -2.633 -4.131 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.117 -2.682 -4.301 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.352 -1.416 -3.311 1.00 1.00 H new ATOM 327 N LYS A 22 -0.573 -2.702 -0.247 1.00 1.00 N ATOM 328 CA LYS A 22 0.560 -2.397 0.667 1.00 1.00 C ATOM 329 C LYS A 22 1.449 -3.641 0.765 1.00 1.00 C ATOM 330 O LYS A 22 2.644 -3.570 0.948 1.00 1.00 O ATOM 331 CB LYS A 22 -0.037 -1.984 2.038 1.00 1.00 C ATOM 332 CG LYS A 22 -0.681 -3.145 2.826 1.00 1.00 C ATOM 333 CD LYS A 22 -0.911 -2.613 4.266 1.00 1.00 C ATOM 334 CE LYS A 22 -1.433 -3.709 5.204 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.722 -4.238 4.670 1.00 1.00 N ATOM 0 H LYS A 22 -1.512 -2.621 0.144 1.00 1.00 H new ATOM 0 HA LYS A 22 1.179 -1.577 0.303 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.752 -1.541 2.646 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.787 -1.210 1.876 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.622 -3.451 2.369 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.030 -4.019 2.833 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.024 -2.214 4.659 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.623 -1.789 4.239 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -0.702 -4.513 5.286 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.578 -3.307 6.207 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.181 -4.828 5.393 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -3.347 -3.444 4.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.537 -4.811 3.822 1.00 1.00 H new ATOM 349 N TYR A 23 0.807 -4.761 0.594 1.00 1.00 N ATOM 350 CA TYR A 23 1.535 -6.053 0.664 1.00 1.00 C ATOM 351 C TYR A 23 2.112 -6.413 -0.710 1.00 1.00 C ATOM 352 O TYR A 23 2.597 -7.503 -0.927 1.00 1.00 O ATOM 353 CB TYR A 23 0.533 -7.104 1.175 1.00 1.00 C ATOM 354 CG TYR A 23 -0.845 -7.056 0.476 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.851 -6.250 0.978 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.113 -7.832 -0.637 1.00 1.00 C ATOM 357 CE1 TYR A 23 -3.094 -6.226 0.384 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.360 -7.803 -1.229 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.360 -7.000 -0.722 1.00 1.00 C ATOM 360 OH TYR A 23 -4.616 -6.972 -1.298 1.00 1.00 O ATOM 0 H TYR A 23 -0.193 -4.836 0.408 1.00 1.00 H new ATOM 0 HA TYR A 23 2.385 -6.000 1.344 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.963 -8.096 1.039 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.390 -6.963 2.246 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.660 -5.634 1.844 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -0.340 -8.466 -1.046 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.868 -5.593 0.791 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.554 -8.415 -2.097 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.635 -7.575 -2.070 1.00 1.00 H new ATOM 370 N ARG A 24 2.022 -5.462 -1.600 1.00 1.00 N ATOM 371 CA ARG A 24 2.536 -5.613 -2.980 1.00 1.00 C ATOM 372 C ARG A 24 3.697 -4.653 -3.237 1.00 1.00 C ATOM 373 O ARG A 24 4.723 -5.081 -3.731 1.00 1.00 O ATOM 374 CB ARG A 24 1.360 -5.374 -3.925 1.00 1.00 C ATOM 375 CG ARG A 24 0.685 -6.758 -4.125 1.00 1.00 C ATOM 376 CD ARG A 24 -0.840 -6.682 -4.198 1.00 1.00 C ATOM 377 NE ARG A 24 -1.245 -5.422 -4.885 1.00 1.00 N ATOM 378 CZ ARG A 24 -1.439 -5.459 -6.159 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.615 -5.810 -6.581 1.00 1.00 N ATOM 380 NH2 ARG A 24 -0.419 -5.143 -6.892 1.00 1.00 N ATOM 0 H ARG A 24 1.596 -4.554 -1.413 1.00 1.00 H new ATOM 0 HA ARG A 24 2.939 -6.612 -3.144 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.659 -4.655 -3.501 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.700 -4.965 -4.876 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.064 -7.210 -5.042 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.970 -7.416 -3.304 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.232 -7.544 -4.737 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.264 -6.714 -3.195 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.365 -4.555 -4.361 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -3.348 -6.045 -5.912 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -2.806 -5.851 -7.582 1.00 1.00 H new ATOM 0 HH21 ARG A 24 0.465 -4.887 -6.452 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -0.500 -5.150 -7.909 1.00 1.00 H new ATOM 394 N LEU A 25 3.528 -3.394 -2.919 1.00 1.00 N ATOM 395 CA LEU A 25 4.658 -2.458 -3.154 1.00 1.00 C ATOM 396 C LEU A 25 5.413 -2.476 -1.832 1.00 1.00 C ATOM 397 O LEU A 25 6.522 -2.953 -1.783 1.00 1.00 O ATOM 398 CB LEU A 25 4.174 -1.004 -3.489 1.00 1.00 C ATOM 399 CG LEU A 25 2.658 -0.755 -3.541 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.911 -1.750 -4.457 1.00 1.00 C ATOM 401 CD2 LEU A 25 2.125 -0.682 -2.133 1.00 1.00 C ATOM 0 H LEU A 25 2.682 -2.987 -2.519 1.00 1.00 H new ATOM 0 HA LEU A 25 5.262 -2.758 -4.010 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.601 -0.328 -2.748 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.594 -0.724 -4.455 1.00 1.00 H new ATOM 0 HG LEU A 25 2.469 0.207 -4.017 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.845 -1.521 -4.450 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.294 -1.666 -5.474 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.066 -2.766 -4.094 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.050 -0.505 -2.160 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.326 -1.622 -1.619 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.614 0.134 -1.601 1.00 1.00 H new ATOM 413 N SER A 26 4.797 -1.971 -0.801 1.00 1.00 N ATOM 414 CA SER A 26 5.379 -1.908 0.585 1.00 1.00 C ATOM 415 C SER A 26 4.313 -1.239 1.442 1.00 1.00 C ATOM 416 O SER A 26 3.918 -1.731 2.481 1.00 1.00 O ATOM 417 CB SER A 26 6.645 -1.007 0.711 1.00 1.00 C ATOM 418 OG SER A 26 7.744 -1.679 0.117 1.00 1.00 O ATOM 0 H SER A 26 3.859 -1.575 -0.861 1.00 1.00 H new ATOM 0 HA SER A 26 5.664 -2.920 0.873 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.477 -0.049 0.219 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.854 -0.794 1.759 1.00 1.00 H new ATOM 0 HG SER A 26 7.419 -2.450 -0.393 1.00 1.00 H new ATOM 424 N PHE A 27 3.891 -0.108 0.935 1.00 1.00 N ATOM 425 CA PHE A 27 2.857 0.716 1.612 1.00 1.00 C ATOM 426 C PHE A 27 2.222 1.682 0.588 1.00 1.00 C ATOM 427 O PHE A 27 1.062 1.587 0.238 1.00 1.00 O ATOM 428 CB PHE A 27 3.511 1.541 2.753 1.00 1.00 C ATOM 429 CG PHE A 27 3.719 0.711 4.038 1.00 1.00 C ATOM 430 CD1 PHE A 27 2.709 0.524 4.963 1.00 1.00 C ATOM 431 CD2 PHE A 27 4.949 0.132 4.279 1.00 1.00 C ATOM 432 CE1 PHE A 27 2.929 -0.226 6.100 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.175 -0.619 5.411 1.00 1.00 C ATOM 434 CZ PHE A 27 4.164 -0.801 6.327 1.00 1.00 C ATOM 0 H PHE A 27 4.232 0.284 0.057 1.00 1.00 H new ATOM 0 HA PHE A 27 2.091 0.062 2.029 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.472 1.926 2.413 1.00 1.00 H new ATOM 0 HB3 PHE A 27 2.884 2.403 2.979 1.00 1.00 H new ATOM 0 HD1 PHE A 27 1.739 0.969 4.794 1.00 1.00 H new ATOM 0 HD2 PHE A 27 5.749 0.271 3.567 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.132 -0.364 6.816 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.144 -1.065 5.580 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.335 -1.389 7.217 1.00 1.00 H new ATOM 444 N CYS A 28 3.082 2.567 0.159 1.00 1.00 N ATOM 445 CA CYS A 28 2.770 3.650 -0.827 1.00 1.00 C ATOM 446 C CYS A 28 3.312 3.321 -2.241 1.00 1.00 C ATOM 447 O CYS A 28 4.232 2.538 -2.377 1.00 1.00 O ATOM 448 CB CYS A 28 3.418 4.966 -0.269 1.00 1.00 C ATOM 449 SG CYS A 28 2.457 6.142 0.730 1.00 1.00 S ATOM 0 H CYS A 28 4.052 2.583 0.474 1.00 1.00 H new ATOM 0 HA CYS A 28 1.691 3.758 -0.940 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.277 4.667 0.331 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.804 5.518 -1.126 1.00 1.00 H new ATOM 454 N ARG A 29 2.700 3.943 -3.224 1.00 1.00 N ATOM 455 CA ARG A 29 3.035 3.802 -4.676 1.00 1.00 C ATOM 456 C ARG A 29 2.140 4.633 -5.643 1.00 1.00 C ATOM 457 O ARG A 29 2.483 5.750 -5.958 1.00 1.00 O ATOM 458 CB ARG A 29 2.958 2.341 -5.087 1.00 1.00 C ATOM 459 CG ARG A 29 3.737 2.227 -6.414 1.00 1.00 C ATOM 460 CD ARG A 29 2.916 1.552 -7.478 1.00 1.00 C ATOM 461 NE ARG A 29 2.701 0.165 -6.982 1.00 1.00 N ATOM 462 CZ ARG A 29 2.993 -0.847 -7.745 1.00 1.00 C ATOM 463 NH1 ARG A 29 2.113 -1.214 -8.626 1.00 1.00 N ATOM 464 NH2 ARG A 29 4.143 -1.419 -7.571 1.00 1.00 N ATOM 0 H ARG A 29 1.927 4.588 -3.059 1.00 1.00 H new ATOM 0 HA ARG A 29 4.046 4.199 -4.770 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.394 1.698 -4.323 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.922 2.026 -5.215 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.028 3.221 -6.753 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.656 1.665 -6.251 1.00 1.00 H new ATOM 0 HD2 ARG A 29 1.968 2.067 -7.630 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.436 1.552 -8.436 1.00 1.00 H new ATOM 0 HE ARG A 29 2.326 0.009 -6.046 1.00 1.00 H new ATOM 0 HH11 ARG A 29 1.228 -0.713 -8.702 1.00 1.00 H new ATOM 0 HH12 ARG A 29 2.307 -2.003 -9.242 1.00 1.00 H new ATOM 0 HH21 ARG A 29 4.782 -1.072 -6.855 1.00 1.00 H new ATOM 0 HH22 ARG A 29 4.409 -2.216 -8.150 1.00 1.00 H new ATOM 478 N LYS A 30 1.028 4.092 -6.086 1.00 1.00 N ATOM 479 CA LYS A 30 0.114 4.837 -7.039 1.00 1.00 C ATOM 480 C LYS A 30 -0.139 6.349 -6.790 1.00 1.00 C ATOM 481 O LYS A 30 -0.228 7.105 -7.737 1.00 1.00 O ATOM 482 CB LYS A 30 -1.273 4.101 -7.093 1.00 1.00 C ATOM 483 CG LYS A 30 -1.500 3.492 -8.535 1.00 1.00 C ATOM 484 CD LYS A 30 -1.339 4.613 -9.631 1.00 1.00 C ATOM 485 CE LYS A 30 -2.313 4.438 -10.823 1.00 1.00 C ATOM 486 NZ LYS A 30 -1.838 3.374 -11.772 1.00 1.00 N ATOM 0 H LYS A 30 0.705 3.159 -5.831 1.00 1.00 H new ATOM 0 HA LYS A 30 0.666 4.820 -7.979 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.304 3.309 -6.345 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.075 4.799 -6.852 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -0.784 2.691 -8.716 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.495 3.051 -8.599 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.506 5.588 -9.173 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.314 4.606 -10.002 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.303 4.178 -10.450 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.411 5.384 -11.355 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -2.513 3.283 -12.558 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.904 3.635 -12.147 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -1.768 2.466 -11.269 1.00 1.00 H new ATOM 500 N THR A 31 -0.267 6.720 -5.546 1.00 1.00 N ATOM 501 CA THR A 31 -0.505 8.138 -5.093 1.00 1.00 C ATOM 502 C THR A 31 0.810 8.681 -4.524 1.00 1.00 C ATOM 503 O THR A 31 0.943 9.833 -4.165 1.00 1.00 O ATOM 504 CB THR A 31 -1.516 8.134 -3.992 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.649 7.421 -4.474 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.037 9.527 -3.642 1.00 1.00 C ATOM 0 H THR A 31 -0.214 6.059 -4.771 1.00 1.00 H new ATOM 0 HA THR A 31 -0.856 8.746 -5.927 1.00 1.00 H new ATOM 0 HB THR A 31 -1.037 7.704 -3.112 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.435 7.655 -3.937 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.767 9.451 -2.836 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.207 10.156 -3.321 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.510 9.969 -4.519 1.00 1.00 H new ATOM 514 N CYS A 32 1.732 7.785 -4.479 1.00 1.00 N ATOM 515 CA CYS A 32 3.085 8.049 -3.961 1.00 1.00 C ATOM 516 C CYS A 32 4.160 8.361 -5.003 1.00 1.00 C ATOM 517 O CYS A 32 4.014 8.136 -6.184 1.00 1.00 O ATOM 518 CB CYS A 32 3.317 6.817 -3.136 1.00 1.00 C ATOM 519 SG CYS A 32 1.956 6.403 -2.013 1.00 1.00 S ATOM 0 H CYS A 32 1.595 6.826 -4.798 1.00 1.00 H new ATOM 0 HA CYS A 32 3.157 8.979 -3.397 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.490 5.974 -3.805 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.227 6.952 -2.551 1.00 1.00 H new