USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 385 CYS SG : rot -114:sc= 0.238 USER MOD Set 1.2: A 388 CYS SG : rot -134:sc= 0.827 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -0.99 K(o=-0.71,f=0.48) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.786 X(o=-0.71,f=-0.71) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.0892 USER MOD Single : A 384 SER OG : rot 180:sc= -0.966 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -145:sc= -2.37 (180deg=-6.93!) USER MOD Single : A 399 SER OG : rot 180:sc= -0.184 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 180:sc= -0.0443 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.536 1.124 -3.929 1.00 0.00 N ATOM 118 CA TYR A 383 6.584 0.034 -3.748 1.00 0.00 C ATOM 119 C TYR A 383 5.217 0.569 -3.335 1.00 0.00 C ATOM 120 O TYR A 383 5.094 1.299 -2.351 1.00 0.00 O ATOM 121 CB TYR A 383 7.098 -0.951 -2.697 1.00 0.00 C ATOM 122 CG TYR A 383 8.554 -1.320 -2.873 1.00 0.00 C ATOM 123 CD1 TYR A 383 8.976 -2.053 -3.975 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.506 -0.937 -1.937 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.305 -2.393 -4.140 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.837 -1.271 -2.094 1.00 0.00 C ATOM 127 CZ TYR A 383 11.232 -1.999 -3.197 1.00 0.00 C ATOM 128 OH TYR A 383 12.556 -2.336 -3.357 1.00 0.00 O ATOM 0 HA TYR A 383 6.478 -0.485 -4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.959 -0.518 -1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.495 -1.858 -2.736 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.253 -2.362 -4.715 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.200 -0.368 -1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.616 -2.964 -5.002 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.564 -0.964 -1.357 1.00 0.00 H new ATOM 0 HH TYR A 383 13.077 -1.982 -2.606 1.00 0.00 H new ATOM 138 N SER A 384 4.190 0.200 -4.094 1.00 0.00 N ATOM 139 CA SER A 384 2.830 0.644 -3.810 1.00 0.00 C ATOM 140 C SER A 384 1.809 -0.268 -4.482 1.00 0.00 C ATOM 141 O SER A 384 2.156 -1.087 -5.334 1.00 0.00 O ATOM 142 CB SER A 384 2.633 2.086 -4.284 1.00 0.00 C ATOM 143 OG SER A 384 1.305 2.522 -4.049 1.00 0.00 O ATOM 0 H SER A 384 4.274 -0.405 -4.911 1.00 0.00 H new ATOM 0 HA SER A 384 2.677 0.599 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 384 3.332 2.742 -3.765 1.00 0.00 H new ATOM 0 HB3 SER A 384 2.860 2.157 -5.348 1.00 0.00 H new ATOM 0 HG SER A 384 1.205 3.446 -4.359 1.00 0.00 H new ATOM 149 N CYS A 385 0.547 -0.122 -4.092 1.00 0.00 N ATOM 150 CA CYS A 385 -0.526 -0.932 -4.655 1.00 0.00 C ATOM 151 C CYS A 385 -1.490 -0.070 -5.466 1.00 0.00 C ATOM 152 O CYS A 385 -2.607 0.224 -5.040 1.00 0.00 O ATOM 153 CB CYS A 385 -1.285 -1.655 -3.541 1.00 0.00 C ATOM 154 SG CYS A 385 -2.351 -3.011 -4.126 1.00 0.00 S ATOM 0 H CYS A 385 0.243 0.550 -3.388 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.079 -1.671 -5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.566 -2.055 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.898 -0.931 -3.005 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.597 -2.704 -3.918 1.00 0.00 H new ATOM 159 N PRO A 386 -1.049 0.344 -6.663 1.00 0.00 N ATOM 160 CA PRO A 386 -1.857 1.177 -7.559 1.00 0.00 C ATOM 161 C PRO A 386 -3.040 0.415 -8.149 1.00 0.00 C ATOM 162 O PRO A 386 -3.938 1.009 -8.745 1.00 0.00 O ATOM 163 CB PRO A 386 -0.871 1.570 -8.662 1.00 0.00 C ATOM 164 CG PRO A 386 0.150 0.486 -8.662 1.00 0.00 C ATOM 165 CD PRO A 386 0.271 0.031 -7.234 1.00 0.00 C ATOM 0 HA PRO A 386 -2.297 2.027 -7.039 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.368 1.645 -9.629 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.418 2.541 -8.460 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.154 -0.337 -9.309 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.106 0.850 -9.038 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.495 -1.034 -7.169 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.070 0.557 -6.711 1.00 0.00 H new ATOM 173 N VAL A 387 -3.033 -0.903 -7.978 1.00 0.00 N ATOM 174 CA VAL A 387 -4.107 -1.745 -8.492 1.00 0.00 C ATOM 175 C VAL A 387 -5.435 -1.413 -7.821 1.00 0.00 C ATOM 176 O VAL A 387 -6.474 -1.341 -8.478 1.00 0.00 O ATOM 177 CB VAL A 387 -3.797 -3.239 -8.282 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.942 -4.099 -8.796 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.490 -3.613 -8.964 1.00 0.00 C ATOM 0 H VAL A 387 -2.296 -1.411 -7.488 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.184 -1.544 -9.561 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.688 -3.423 -7.213 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.705 -5.151 -8.639 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.856 -3.848 -8.257 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.086 -3.914 -9.860 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.287 -4.672 -8.805 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.568 -3.415 -10.033 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.678 -3.021 -8.543 1.00 0.00 H new ATOM 189 N CYS A 388 -5.394 -1.211 -6.509 1.00 0.00 N ATOM 190 CA CYS A 388 -6.594 -0.887 -5.747 1.00 0.00 C ATOM 191 C CYS A 388 -6.486 0.504 -5.128 1.00 0.00 C ATOM 192 O CYS A 388 -7.494 1.156 -4.861 1.00 0.00 O ATOM 193 CB CYS A 388 -6.825 -1.928 -4.650 1.00 0.00 C ATOM 194 SG CYS A 388 -5.641 -1.828 -3.269 1.00 0.00 S ATOM 0 H CYS A 388 -4.542 -1.266 -5.951 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.442 -0.897 -6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.835 -1.809 -4.258 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.769 -2.923 -5.091 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.212 -3.020 -2.978 1.00 0.00 H new ATOM 199 N GLY A 389 -5.254 0.952 -4.904 1.00 0.00 N ATOM 200 CA GLY A 389 -5.036 2.262 -4.319 1.00 0.00 C ATOM 201 C GLY A 389 -4.611 2.185 -2.866 1.00 0.00 C ATOM 202 O GLY A 389 -5.403 2.459 -1.964 1.00 0.00 O ATOM 0 H GLY A 389 -4.403 0.431 -5.117 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.272 2.789 -4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.952 2.848 -4.396 1.00 0.00 H new ATOM 206 N LEU A 390 -3.357 1.810 -2.638 1.00 0.00 N ATOM 207 CA LEU A 390 -2.827 1.695 -1.283 1.00 0.00 C ATOM 208 C LEU A 390 -1.307 1.576 -1.302 1.00 0.00 C ATOM 209 O LEU A 390 -0.759 0.553 -1.713 1.00 0.00 O ATOM 210 CB LEU A 390 -3.437 0.483 -0.577 1.00 0.00 C ATOM 211 CG LEU A 390 -3.365 0.490 0.950 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.575 1.198 1.538 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.264 -0.931 1.486 1.00 0.00 C ATOM 0 H LEU A 390 -2.688 1.580 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.095 2.599 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.484 0.405 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.936 -0.414 -0.940 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.470 1.035 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.506 1.193 2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.603 2.227 1.181 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.484 0.682 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.214 -0.907 2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.140 -1.500 1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.365 -1.406 1.092 1.00 0.00 H new ATOM 225 N ARG A 391 -0.631 2.628 -0.851 1.00 0.00 N ATOM 226 CA ARG A 391 0.827 2.641 -0.814 1.00 0.00 C ATOM 227 C ARG A 391 1.351 1.732 0.294 1.00 0.00 C ATOM 228 O ARG A 391 0.623 1.389 1.226 1.00 0.00 O ATOM 229 CB ARG A 391 1.340 4.066 -0.606 1.00 0.00 C ATOM 230 CG ARG A 391 1.395 4.887 -1.884 1.00 0.00 C ATOM 231 CD ARG A 391 1.331 6.378 -1.592 1.00 0.00 C ATOM 232 NE ARG A 391 2.337 6.788 -0.615 1.00 0.00 N ATOM 233 CZ ARG A 391 3.614 6.993 -0.917 1.00 0.00 C ATOM 234 NH1 ARG A 391 4.039 6.826 -2.162 1.00 0.00 N ATOM 235 NH2 ARG A 391 4.469 7.365 0.027 1.00 0.00 N ATOM 0 H ARG A 391 -1.069 3.482 -0.506 1.00 0.00 H new ATOM 0 HA ARG A 391 1.193 2.267 -1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.697 4.573 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.337 4.024 -0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 391 2.314 4.660 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.566 4.607 -2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.476 6.935 -2.517 1.00 0.00 H new ATOM 0 HD3 ARG A 391 0.339 6.632 -1.219 1.00 0.00 H new ATOM 0 HE ARG A 391 2.042 6.924 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 391 3.385 6.540 -2.890 1.00 0.00 H new ATOM 0 HH12 ARG A 391 5.020 6.984 -2.391 1.00 0.00 H new ATOM 0 HH21 ARG A 391 4.146 7.494 0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 391 5.449 7.522 -0.206 1.00 0.00 H new ATOM 249 N PHE A 392 2.618 1.346 0.186 1.00 0.00 N ATOM 250 CA PHE A 392 3.239 0.477 1.178 1.00 0.00 C ATOM 251 C PHE A 392 4.700 0.861 1.399 1.00 0.00 C ATOM 252 O PHE A 392 5.345 1.428 0.517 1.00 0.00 O ATOM 253 CB PHE A 392 3.146 -0.985 0.736 1.00 0.00 C ATOM 254 CG PHE A 392 1.813 -1.615 1.024 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.760 -1.476 0.135 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.614 -2.345 2.185 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.468 -2.054 0.399 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.388 -2.925 2.454 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.654 -2.780 1.559 1.00 0.00 C ATOM 0 H PHE A 392 3.234 1.621 -0.579 1.00 0.00 H new ATOM 0 HA PHE A 392 2.703 0.600 2.119 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.344 -1.046 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.926 -1.558 1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.900 -0.910 -0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.426 -2.462 2.888 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.282 -1.938 -0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.245 -3.491 3.363 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.612 -3.233 1.766 1.00 0.00 H new ATOM 269 N LYS A 393 5.215 0.547 2.583 1.00 0.00 N ATOM 270 CA LYS A 393 6.598 0.857 2.923 1.00 0.00 C ATOM 271 C LYS A 393 7.487 -0.371 2.760 1.00 0.00 C ATOM 272 O LYS A 393 8.628 -0.268 2.309 1.00 0.00 O ATOM 273 CB LYS A 393 6.688 1.378 4.359 1.00 0.00 C ATOM 274 CG LYS A 393 5.825 2.601 4.617 1.00 0.00 C ATOM 275 CD LYS A 393 6.311 3.381 5.828 1.00 0.00 C ATOM 276 CE LYS A 393 6.252 2.539 7.093 1.00 0.00 C ATOM 277 NZ LYS A 393 6.621 3.327 8.302 1.00 0.00 N ATOM 0 H LYS A 393 4.694 0.077 3.324 1.00 0.00 H new ATOM 0 HA LYS A 393 6.949 1.631 2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.392 0.584 5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.726 1.622 4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 393 5.836 3.247 3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 393 4.791 2.292 4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.335 3.716 5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 393 5.700 4.275 5.956 1.00 0.00 H new ATOM 0 HE2 LYS A 393 5.246 2.137 7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 393 6.926 1.688 6.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 6.568 2.717 9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 7.590 3.690 8.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 5.962 4.125 8.411 1.00 0.00 H new ATOM 291 N ARG A 394 6.956 -1.533 3.127 1.00 0.00 N ATOM 292 CA ARG A 394 7.702 -2.781 3.021 1.00 0.00 C ATOM 293 C ARG A 394 7.599 -3.358 1.612 1.00 0.00 C ATOM 294 O ARG A 394 6.567 -3.235 0.953 1.00 0.00 O ATOM 295 CB ARG A 394 7.183 -3.798 4.039 1.00 0.00 C ATOM 296 CG ARG A 394 7.585 -3.486 5.472 1.00 0.00 C ATOM 297 CD ARG A 394 9.068 -3.733 5.700 1.00 0.00 C ATOM 298 NE ARG A 394 9.373 -5.155 5.826 1.00 0.00 N ATOM 299 CZ ARG A 394 10.547 -5.621 6.240 1.00 0.00 C ATOM 300 NH1 ARG A 394 11.520 -4.781 6.565 1.00 0.00 N ATOM 301 NH2 ARG A 394 10.749 -6.929 6.329 1.00 0.00 N ATOM 0 H ARG A 394 6.012 -1.636 3.500 1.00 0.00 H new ATOM 0 HA ARG A 394 8.750 -2.568 3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.096 -3.839 3.977 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.555 -4.787 3.773 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.349 -2.446 5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.003 -4.102 6.157 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.637 -3.312 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.388 -3.212 6.603 1.00 0.00 H new ATOM 0 HE ARG A 394 8.646 -5.828 5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 394 11.369 -3.775 6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 394 12.420 -5.141 6.882 1.00 0.00 H new ATOM 0 HH21 ARG A 394 10.003 -7.578 6.080 1.00 0.00 H new ATOM 0 HH22 ARG A 394 11.650 -7.285 6.647 1.00 0.00 H new ATOM 315 N LYS A 395 8.677 -3.988 1.157 1.00 0.00 N ATOM 316 CA LYS A 395 8.710 -4.585 -0.173 1.00 0.00 C ATOM 317 C LYS A 395 8.211 -6.026 -0.135 1.00 0.00 C ATOM 318 O LYS A 395 7.680 -6.536 -1.122 1.00 0.00 O ATOM 319 CB LYS A 395 10.130 -4.541 -0.740 1.00 0.00 C ATOM 320 CG LYS A 395 10.263 -5.198 -2.103 1.00 0.00 C ATOM 321 CD LYS A 395 11.719 -5.367 -2.501 1.00 0.00 C ATOM 322 CE LYS A 395 12.324 -6.619 -1.884 1.00 0.00 C ATOM 323 NZ LYS A 395 13.812 -6.585 -1.905 1.00 0.00 N ATOM 0 H LYS A 395 9.540 -4.098 1.690 1.00 0.00 H new ATOM 0 HA LYS A 395 8.050 -4.007 -0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.450 -3.502 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.806 -5.034 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.774 -6.172 -2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.748 -4.594 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.796 -5.421 -3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.288 -4.493 -2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 395 11.978 -6.720 -0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 395 11.973 -7.497 -2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 14.185 -7.456 -1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 14.144 -6.514 -2.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 14.148 -5.762 -1.366 1.00 0.00 H new ATOM 337 N ASP A 396 8.384 -6.677 1.010 1.00 0.00 N ATOM 338 CA ASP A 396 7.949 -8.059 1.177 1.00 0.00 C ATOM 339 C ASP A 396 6.489 -8.120 1.615 1.00 0.00 C ATOM 340 O ASP A 396 5.795 -9.105 1.361 1.00 0.00 O ATOM 341 CB ASP A 396 8.832 -8.773 2.202 1.00 0.00 C ATOM 342 CG ASP A 396 10.257 -8.949 1.716 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.461 -9.690 0.732 1.00 0.00 O ATOM 344 OD2 ASP A 396 11.169 -8.346 2.321 1.00 0.00 O ATOM 0 H ASP A 396 8.822 -6.270 1.836 1.00 0.00 H new ATOM 0 HA ASP A 396 8.042 -8.562 0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.836 -8.205 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.405 -9.750 2.427 1.00 0.00 H new ATOM 349 N ARG A 397 6.029 -7.061 2.274 1.00 0.00 N ATOM 350 CA ARG A 397 4.653 -6.996 2.749 1.00 0.00 C ATOM 351 C ARG A 397 3.711 -6.567 1.628 1.00 0.00 C ATOM 352 O ARG A 397 2.573 -7.030 1.548 1.00 0.00 O ATOM 353 CB ARG A 397 4.541 -6.022 3.923 1.00 0.00 C ATOM 354 CG ARG A 397 3.424 -6.365 4.895 1.00 0.00 C ATOM 355 CD ARG A 397 3.862 -7.421 5.898 1.00 0.00 C ATOM 356 NE ARG A 397 2.979 -7.472 7.060 1.00 0.00 N ATOM 357 CZ ARG A 397 3.092 -8.373 8.030 1.00 0.00 C ATOM 358 NH1 ARG A 397 4.045 -9.293 7.977 1.00 0.00 N ATOM 359 NH2 ARG A 397 2.250 -8.354 9.055 1.00 0.00 N ATOM 0 H ARG A 397 6.590 -6.237 2.491 1.00 0.00 H new ATOM 0 HA ARG A 397 4.364 -7.992 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.488 -6.006 4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.378 -5.016 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 397 3.113 -5.465 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.557 -6.725 4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 397 3.879 -8.397 5.413 1.00 0.00 H new ATOM 0 HD3 ARG A 397 4.880 -7.210 6.225 1.00 0.00 H new ATOM 0 HE ARG A 397 2.235 -6.778 7.131 1.00 0.00 H new ATOM 0 HH11 ARG A 397 4.694 -9.310 7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 397 4.129 -9.983 8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 397 1.516 -7.648 9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 397 2.337 -9.046 9.799 1.00 0.00 H new ATOM 373 N MET A 398 4.193 -5.679 0.764 1.00 0.00 N ATOM 374 CA MET A 398 3.394 -5.189 -0.353 1.00 0.00 C ATOM 375 C MET A 398 3.205 -6.276 -1.406 1.00 0.00 C ATOM 376 O MET A 398 2.203 -6.294 -2.120 1.00 0.00 O ATOM 377 CB MET A 398 4.058 -3.963 -0.983 1.00 0.00 C ATOM 378 CG MET A 398 5.450 -4.239 -1.528 1.00 0.00 C ATOM 379 SD MET A 398 5.434 -4.709 -3.268 1.00 0.00 S ATOM 380 CE MET A 398 7.188 -4.714 -3.634 1.00 0.00 C ATOM 0 H MET A 398 5.132 -5.285 0.816 1.00 0.00 H new ATOM 0 HA MET A 398 2.414 -4.906 0.031 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.427 -3.593 -1.791 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.119 -3.170 -0.238 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.068 -3.350 -1.401 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.913 -5.035 -0.945 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.347 -4.370 -4.656 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.706 -4.050 -2.942 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.579 -5.726 -3.527 1.00 0.00 H new ATOM 390 N SER A 399 4.174 -7.181 -1.496 1.00 0.00 N ATOM 391 CA SER A 399 4.116 -8.270 -2.464 1.00 0.00 C ATOM 392 C SER A 399 3.012 -9.260 -2.103 1.00 0.00 C ATOM 393 O SER A 399 2.472 -9.947 -2.970 1.00 0.00 O ATOM 394 CB SER A 399 5.463 -8.993 -2.532 1.00 0.00 C ATOM 395 OG SER A 399 5.635 -9.633 -3.784 1.00 0.00 O ATOM 0 H SER A 399 5.009 -7.182 -0.910 1.00 0.00 H new ATOM 0 HA SER A 399 3.891 -7.843 -3.441 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.271 -8.279 -2.371 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.524 -9.730 -1.732 1.00 0.00 H new ATOM 0 HG SER A 399 6.504 -10.086 -3.803 1.00 0.00 H new ATOM 401 N TYR A 400 2.683 -9.326 -0.818 1.00 0.00 N ATOM 402 CA TYR A 400 1.645 -10.232 -0.340 1.00 0.00 C ATOM 403 C TYR A 400 0.260 -9.619 -0.523 1.00 0.00 C ATOM 404 O TYR A 400 -0.735 -10.333 -0.650 1.00 0.00 O ATOM 405 CB TYR A 400 1.875 -10.572 1.133 1.00 0.00 C ATOM 406 CG TYR A 400 0.850 -11.528 1.701 1.00 0.00 C ATOM 407 CD1 TYR A 400 0.524 -12.704 1.037 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.207 -11.255 2.902 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.412 -13.579 1.551 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.730 -12.125 3.425 1.00 0.00 C ATOM 411 CZ TYR A 400 -1.037 -13.286 2.745 1.00 0.00 C ATOM 412 OH TYR A 400 -1.969 -14.156 3.262 1.00 0.00 O ATOM 0 H TYR A 400 3.120 -8.763 -0.088 1.00 0.00 H new ATOM 0 HA TYR A 400 1.697 -11.147 -0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.868 -11.008 1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.863 -9.651 1.716 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.011 -12.938 0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.444 -10.347 3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -0.654 -14.488 1.021 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.219 -11.898 4.361 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.313 -13.802 4.108 1.00 0.00 H new ATOM 422 N HIS A 401 0.205 -8.291 -0.536 1.00 0.00 N ATOM 423 CA HIS A 401 -1.058 -7.581 -0.704 1.00 0.00 C ATOM 424 C HIS A 401 -1.354 -7.342 -2.182 1.00 0.00 C ATOM 425 O HIS A 401 -2.419 -7.708 -2.679 1.00 0.00 O ATOM 426 CB HIS A 401 -1.019 -6.247 0.042 1.00 0.00 C ATOM 427 CG HIS A 401 -2.213 -5.380 -0.219 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.458 -5.631 0.317 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.345 -4.257 -0.964 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.305 -4.702 -0.088 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.655 -3.856 -0.866 1.00 0.00 N ATOM 0 H HIS A 401 1.019 -7.685 -0.432 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.853 -8.199 -0.287 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.948 -6.440 1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.117 -5.706 -0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.566 -3.768 -1.530 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.351 -4.644 0.173 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.060 -3.038 -1.320 1.00 0.00 H new ATOM 439 N VAL A 402 -0.405 -6.725 -2.879 1.00 0.00 N ATOM 440 CA VAL A 402 -0.564 -6.438 -4.299 1.00 0.00 C ATOM 441 C VAL A 402 -0.929 -7.697 -5.077 1.00 0.00 C ATOM 442 O VAL A 402 -1.698 -7.645 -6.037 1.00 0.00 O ATOM 443 CB VAL A 402 0.720 -5.832 -4.897 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.543 -5.567 -6.384 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.098 -4.555 -4.161 1.00 0.00 C ATOM 0 H VAL A 402 0.482 -6.414 -2.483 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.373 -5.713 -4.386 1.00 0.00 H new ATOM 0 HB VAL A 402 1.531 -6.549 -4.774 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.460 -5.139 -6.789 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.322 -6.503 -6.897 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.280 -4.868 -6.534 1.00 0.00 H new ATOM 0 HG21 VAL A 402 2.007 -4.140 -4.596 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.289 -3.830 -4.251 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.269 -4.779 -3.108 1.00 0.00 H new ATOM 455 N ARG A 403 -0.370 -8.828 -4.657 1.00 0.00 N ATOM 456 CA ARG A 403 -0.636 -10.101 -5.315 1.00 0.00 C ATOM 457 C ARG A 403 -2.079 -10.541 -5.086 1.00 0.00 C ATOM 458 O ARG A 403 -2.667 -11.234 -5.916 1.00 0.00 O ATOM 459 CB ARG A 403 0.324 -11.175 -4.800 1.00 0.00 C ATOM 460 CG ARG A 403 1.621 -11.261 -5.588 1.00 0.00 C ATOM 461 CD ARG A 403 2.229 -12.653 -5.511 1.00 0.00 C ATOM 462 NE ARG A 403 3.131 -12.793 -4.371 1.00 0.00 N ATOM 463 CZ ARG A 403 4.390 -12.371 -4.374 1.00 0.00 C ATOM 464 NH1 ARG A 403 4.894 -11.785 -5.451 1.00 0.00 N ATOM 465 NH2 ARG A 403 5.149 -12.535 -3.297 1.00 0.00 N ATOM 0 H ARG A 403 0.269 -8.888 -3.865 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.481 -9.967 -6.386 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.557 -10.971 -3.755 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.176 -12.143 -4.833 1.00 0.00 H new ATOM 0 HG2 ARG A 403 1.433 -11.002 -6.630 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.332 -10.531 -5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.432 -13.393 -5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 403 2.773 -12.863 -6.432 1.00 0.00 H new ATOM 0 HE ARG A 403 2.774 -13.239 -3.526 1.00 0.00 H new ATOM 0 HH11 ARG A 403 4.314 -11.657 -6.280 1.00 0.00 H new ATOM 0 HH12 ARG A 403 5.861 -11.462 -5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 403 4.765 -12.986 -2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 403 6.116 -12.210 -3.300 1.00 0.00 H new ATOM 479 N SER A 404 -2.643 -10.135 -3.953 1.00 0.00 N ATOM 480 CA SER A 404 -4.016 -10.490 -3.612 1.00 0.00 C ATOM 481 C SER A 404 -4.967 -10.141 -4.752 1.00 0.00 C ATOM 482 O SER A 404 -5.992 -10.797 -4.944 1.00 0.00 O ATOM 483 CB SER A 404 -4.449 -9.771 -2.333 1.00 0.00 C ATOM 484 OG SER A 404 -3.449 -9.862 -1.333 1.00 0.00 O ATOM 0 H SER A 404 -2.171 -9.560 -3.255 1.00 0.00 H new ATOM 0 HA SER A 404 -4.056 -11.567 -3.446 1.00 0.00 H new ATOM 0 HB2 SER A 404 -4.654 -8.723 -2.553 1.00 0.00 H new ATOM 0 HB3 SER A 404 -5.378 -10.207 -1.964 1.00 0.00 H new ATOM 0 HG SER A 404 -3.749 -9.393 -0.526 1.00 0.00 H new ATOM 490 N HIS A 405 -4.620 -9.104 -5.507 1.00 0.00 N ATOM 491 CA HIS A 405 -5.442 -8.666 -6.630 1.00 0.00 C ATOM 492 C HIS A 405 -5.108 -9.460 -7.890 1.00 0.00 C ATOM 493 O HIS A 405 -5.977 -9.711 -8.725 1.00 0.00 O ATOM 494 CB HIS A 405 -5.240 -7.172 -6.886 1.00 0.00 C ATOM 495 CG HIS A 405 -5.300 -6.338 -5.644 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.485 -5.934 -5.065 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.313 -5.833 -4.867 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.224 -5.215 -3.988 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.913 -5.139 -3.846 1.00 0.00 N ATOM 0 H HIS A 405 -3.775 -8.551 -5.362 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.487 -8.845 -6.375 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.274 -7.022 -7.368 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -6.002 -6.825 -7.584 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.417 -6.156 -5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.251 -5.954 -5.022 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.958 -4.766 -3.335 1.00 0.00 H new