USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=11 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 148:sc= 0.479 USER MOD Set 1.2: A 388 CYS SG : rot -72:sc= 0.763 USER MOD Set 1.3: A 401 HIS :FLIP no HD1:sc= 0.00214 F(o=-1.1,f=0.28) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.96 K(o=0.28,f=-2.2) USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 SER OG : rot 180:sc= 0 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ 158:sc= -0.0758 (180deg=-0.693) USER MOD Single : A 398 MET CE :methyl -164:sc= -1.55 (180deg=-2.05) USER MOD Single : A 399 SER OG : rot 180:sc= 0 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.503 1.305 -3.857 1.00 0.00 N ATOM 118 CA TYR A 383 6.586 0.178 -3.733 1.00 0.00 C ATOM 119 C TYR A 383 5.206 0.647 -3.281 1.00 0.00 C ATOM 120 O TYR A 383 5.057 1.233 -2.209 1.00 0.00 O ATOM 121 CB TYR A 383 7.137 -0.849 -2.743 1.00 0.00 C ATOM 122 CG TYR A 383 8.603 -1.162 -2.948 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.064 -1.662 -4.160 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.526 -0.956 -1.931 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.401 -1.949 -4.351 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.866 -1.239 -2.113 1.00 0.00 C ATOM 127 CZ TYR A 383 11.298 -1.736 -3.325 1.00 0.00 C ATOM 128 OH TYR A 383 12.632 -2.020 -3.512 1.00 0.00 O ATOM 0 HA TYR A 383 6.489 -0.289 -4.713 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.992 -0.478 -1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.562 -1.771 -2.830 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.365 -1.829 -4.966 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.190 -0.568 -0.981 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.743 -2.338 -5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.571 -1.072 -1.312 1.00 0.00 H new ATOM 0 HH TYR A 383 13.129 -1.813 -2.693 1.00 0.00 H new ATOM 138 N SER A 384 4.199 0.382 -4.107 1.00 0.00 N ATOM 139 CA SER A 384 2.830 0.779 -3.795 1.00 0.00 C ATOM 140 C SER A 384 1.828 -0.155 -4.467 1.00 0.00 C ATOM 141 O SER A 384 2.198 -0.996 -5.288 1.00 0.00 O ATOM 142 CB SER A 384 2.580 2.220 -4.242 1.00 0.00 C ATOM 143 OG SER A 384 2.713 2.349 -5.647 1.00 0.00 O ATOM 0 H SER A 384 4.305 -0.105 -4.997 1.00 0.00 H new ATOM 0 HA SER A 384 2.695 0.713 -2.715 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.580 2.530 -3.938 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.285 2.886 -3.744 1.00 0.00 H new ATOM 0 HG SER A 384 2.547 3.279 -5.907 1.00 0.00 H new ATOM 149 N CYS A 385 0.557 -0.001 -4.113 1.00 0.00 N ATOM 150 CA CYS A 385 -0.501 -0.829 -4.680 1.00 0.00 C ATOM 151 C CYS A 385 -1.467 0.013 -5.507 1.00 0.00 C ATOM 152 O CYS A 385 -2.593 0.296 -5.096 1.00 0.00 O ATOM 153 CB CYS A 385 -1.262 -1.553 -3.567 1.00 0.00 C ATOM 154 SG CYS A 385 -2.319 -2.916 -4.154 1.00 0.00 S ATOM 0 H CYS A 385 0.234 0.690 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.039 -1.567 -5.335 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.544 -1.948 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.881 -0.830 -3.035 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.374 -3.845 -3.246 1.00 0.00 H new ATOM 159 N PRO A 386 -1.019 0.425 -6.703 1.00 0.00 N ATOM 160 CA PRO A 386 -1.828 1.240 -7.614 1.00 0.00 C ATOM 161 C PRO A 386 -2.994 0.459 -8.210 1.00 0.00 C ATOM 162 O PRO A 386 -3.889 1.036 -8.828 1.00 0.00 O ATOM 163 CB PRO A 386 -0.835 1.639 -8.708 1.00 0.00 C ATOM 164 CG PRO A 386 0.200 0.568 -8.690 1.00 0.00 C ATOM 165 CD PRO A 386 0.312 0.125 -7.257 1.00 0.00 C ATOM 0 HA PRO A 386 -2.286 2.088 -7.105 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.322 1.702 -9.681 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.397 2.617 -8.507 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.087 -0.263 -9.334 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.155 0.942 -9.059 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.549 -0.936 -7.182 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.098 0.665 -6.729 1.00 0.00 H new ATOM 173 N VAL A 387 -2.977 -0.856 -8.021 1.00 0.00 N ATOM 174 CA VAL A 387 -4.034 -1.716 -8.540 1.00 0.00 C ATOM 175 C VAL A 387 -5.375 -1.392 -7.890 1.00 0.00 C ATOM 176 O VAL A 387 -6.403 -1.325 -8.564 1.00 0.00 O ATOM 177 CB VAL A 387 -3.711 -3.204 -8.308 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.839 -4.083 -8.828 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.391 -3.571 -8.969 1.00 0.00 C ATOM 0 H VAL A 387 -2.243 -1.349 -7.512 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.098 -1.528 -9.612 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.615 -3.374 -7.236 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.593 -5.131 -8.655 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.763 -3.836 -8.305 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -4.970 -3.912 -9.897 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.178 -4.626 -8.795 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.457 -3.386 -10.041 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.591 -2.965 -8.545 1.00 0.00 H new ATOM 189 N CYS A 388 -5.356 -1.190 -6.577 1.00 0.00 N ATOM 190 CA CYS A 388 -6.570 -0.873 -5.834 1.00 0.00 C ATOM 191 C CYS A 388 -6.479 0.519 -5.214 1.00 0.00 C ATOM 192 O CYS A 388 -7.495 1.166 -4.963 1.00 0.00 O ATOM 193 CB CYS A 388 -6.812 -1.916 -4.742 1.00 0.00 C ATOM 194 SG CYS A 388 -5.649 -1.812 -3.344 1.00 0.00 S ATOM 0 H CYS A 388 -4.513 -1.240 -6.005 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.408 -0.887 -6.531 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.828 -1.802 -4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.745 -2.911 -5.183 1.00 0.00 H new ATOM 0 HG CYS A 388 -4.477 -2.229 -3.722 1.00 0.00 H new ATOM 199 N GLY A 389 -5.254 0.973 -4.968 1.00 0.00 N ATOM 200 CA GLY A 389 -5.052 2.284 -4.379 1.00 0.00 C ATOM 201 C GLY A 389 -4.644 2.208 -2.922 1.00 0.00 C ATOM 202 O GLY A 389 -5.457 2.448 -2.028 1.00 0.00 O ATOM 0 H GLY A 389 -4.397 0.456 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.285 2.817 -4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.971 2.864 -4.466 1.00 0.00 H new ATOM 206 N LEU A 390 -3.382 1.871 -2.679 1.00 0.00 N ATOM 207 CA LEU A 390 -2.867 1.762 -1.318 1.00 0.00 C ATOM 208 C LEU A 390 -1.344 1.685 -1.317 1.00 0.00 C ATOM 209 O LEU A 390 -0.762 0.710 -1.793 1.00 0.00 O ATOM 210 CB LEU A 390 -3.453 0.529 -0.628 1.00 0.00 C ATOM 211 CG LEU A 390 -3.396 0.526 0.900 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.640 1.178 1.482 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.240 -0.894 1.425 1.00 0.00 C ATOM 0 H LEU A 390 -2.696 1.668 -3.407 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.167 2.655 -0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.494 0.427 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.926 -0.352 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.527 1.105 1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.581 1.167 2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.708 2.208 1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.524 0.627 1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.201 -0.877 2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.089 -1.497 1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.318 -1.327 1.036 1.00 0.00 H new ATOM 225 N ARG A 391 -0.704 2.718 -0.778 1.00 0.00 N ATOM 226 CA ARG A 391 0.751 2.766 -0.713 1.00 0.00 C ATOM 227 C ARG A 391 1.280 1.816 0.357 1.00 0.00 C ATOM 228 O ARG A 391 0.549 1.416 1.263 1.00 0.00 O ATOM 229 CB ARG A 391 1.223 4.192 -0.423 1.00 0.00 C ATOM 230 CG ARG A 391 1.133 5.120 -1.624 1.00 0.00 C ATOM 231 CD ARG A 391 1.902 6.410 -1.390 1.00 0.00 C ATOM 232 NE ARG A 391 1.770 7.337 -2.511 1.00 0.00 N ATOM 233 CZ ARG A 391 0.645 7.978 -2.805 1.00 0.00 C ATOM 234 NH1 ARG A 391 -0.440 7.795 -2.066 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.603 8.806 -3.842 1.00 0.00 N ATOM 0 H ARG A 391 -1.171 3.533 -0.380 1.00 0.00 H new ATOM 0 HA ARG A 391 1.143 2.450 -1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.626 4.605 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.256 4.160 -0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.527 4.615 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.088 5.350 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.540 6.888 -0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.956 6.180 -1.232 1.00 0.00 H new ATOM 0 HE ARG A 391 2.586 7.501 -3.100 1.00 0.00 H new ATOM 0 HH11 ARG A 391 -0.413 7.160 -1.268 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -1.302 8.289 -2.295 1.00 0.00 H new ATOM 0 HH21 ARG A 391 1.435 8.950 -4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 391 -0.262 9.298 -4.067 1.00 0.00 H new ATOM 249 N PHE A 392 2.555 1.458 0.246 1.00 0.00 N ATOM 250 CA PHE A 392 3.181 0.553 1.203 1.00 0.00 C ATOM 251 C PHE A 392 4.623 0.969 1.480 1.00 0.00 C ATOM 252 O PHE A 392 5.209 1.755 0.736 1.00 0.00 O ATOM 253 CB PHE A 392 3.145 -0.884 0.678 1.00 0.00 C ATOM 254 CG PHE A 392 1.815 -1.556 0.865 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.800 -1.383 -0.062 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.581 -2.363 1.966 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.425 -2.000 0.108 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.358 -2.983 2.141 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.646 -2.803 1.210 1.00 0.00 C ATOM 0 H PHE A 392 3.175 1.781 -0.497 1.00 0.00 H new ATOM 0 HA PHE A 392 2.620 0.605 2.136 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.396 -0.881 -0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.913 -1.468 1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.968 -0.759 -0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.363 -2.510 2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.209 -1.854 -0.620 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.188 -3.608 3.005 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.601 -3.289 1.343 1.00 0.00 H new ATOM 269 N LYS A 393 5.189 0.436 2.558 1.00 0.00 N ATOM 270 CA LYS A 393 6.562 0.750 2.936 1.00 0.00 C ATOM 271 C LYS A 393 7.455 -0.480 2.810 1.00 0.00 C ATOM 272 O LYS A 393 8.615 -0.378 2.409 1.00 0.00 O ATOM 273 CB LYS A 393 6.609 1.282 4.370 1.00 0.00 C ATOM 274 CG LYS A 393 6.195 2.739 4.492 1.00 0.00 C ATOM 275 CD LYS A 393 4.694 2.878 4.682 1.00 0.00 C ATOM 276 CE LYS A 393 4.341 4.169 5.406 1.00 0.00 C ATOM 277 NZ LYS A 393 3.041 4.065 6.124 1.00 0.00 N ATOM 0 H LYS A 393 4.718 -0.216 3.185 1.00 0.00 H new ATOM 0 HA LYS A 393 6.933 1.518 2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.956 0.674 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.621 1.167 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 393 6.713 3.196 5.335 1.00 0.00 H new ATOM 0 HG3 LYS A 393 6.501 3.281 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 393 4.200 2.857 3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 393 4.318 2.027 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 393 5.130 4.414 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 393 4.294 4.987 4.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 2.837 4.965 6.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 2.284 3.857 5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 3.093 3.301 6.828 1.00 0.00 H new ATOM 291 N ARG A 394 6.908 -1.641 3.152 1.00 0.00 N ATOM 292 CA ARG A 394 7.656 -2.891 3.077 1.00 0.00 C ATOM 293 C ARG A 394 7.616 -3.463 1.663 1.00 0.00 C ATOM 294 O ARG A 394 6.610 -3.348 0.963 1.00 0.00 O ATOM 295 CB ARG A 394 7.090 -3.909 4.068 1.00 0.00 C ATOM 296 CG ARG A 394 7.560 -3.695 5.497 1.00 0.00 C ATOM 297 CD ARG A 394 6.735 -2.629 6.201 1.00 0.00 C ATOM 298 NE ARG A 394 7.142 -2.451 7.592 1.00 0.00 N ATOM 299 CZ ARG A 394 8.265 -1.844 7.957 1.00 0.00 C ATOM 300 NH1 ARG A 394 9.089 -1.359 7.039 1.00 0.00 N ATOM 301 NH2 ARG A 394 8.567 -1.722 9.244 1.00 0.00 N ATOM 0 H ARG A 394 5.949 -1.743 3.484 1.00 0.00 H new ATOM 0 HA ARG A 394 8.694 -2.681 3.336 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.001 -3.862 4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.374 -4.912 3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.491 -4.633 6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 394 8.610 -3.402 5.496 1.00 0.00 H new ATOM 0 HD2 ARG A 394 6.837 -1.683 5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 394 5.681 -2.904 6.164 1.00 0.00 H new ATOM 0 HE ARG A 394 6.530 -2.813 8.323 1.00 0.00 H new ATOM 0 HH11 ARG A 394 8.861 -1.452 6.049 1.00 0.00 H new ATOM 0 HH12 ARG A 394 9.951 -0.893 7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 394 7.936 -2.095 9.953 1.00 0.00 H new ATOM 0 HH22 ARG A 394 9.430 -1.256 9.523 1.00 0.00 H new ATOM 315 N LYS A 395 8.717 -4.081 1.249 1.00 0.00 N ATOM 316 CA LYS A 395 8.810 -4.673 -0.080 1.00 0.00 C ATOM 317 C LYS A 395 8.325 -6.119 -0.066 1.00 0.00 C ATOM 318 O LYS A 395 7.844 -6.632 -1.077 1.00 0.00 O ATOM 319 CB LYS A 395 10.252 -4.612 -0.589 1.00 0.00 C ATOM 320 CG LYS A 395 10.371 -4.750 -2.097 1.00 0.00 C ATOM 321 CD LYS A 395 10.539 -6.201 -2.513 1.00 0.00 C ATOM 322 CE LYS A 395 12.006 -6.599 -2.567 1.00 0.00 C ATOM 323 NZ LYS A 395 12.495 -7.096 -1.251 1.00 0.00 N ATOM 0 H LYS A 395 9.559 -4.185 1.816 1.00 0.00 H new ATOM 0 HA LYS A 395 8.170 -4.100 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.697 -3.665 -0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.830 -5.404 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.482 -4.335 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 395 11.223 -4.168 -2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 395 10.012 -6.846 -1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 395 10.083 -6.355 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 395 12.145 -7.373 -3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.604 -5.742 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 13.338 -7.688 -1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 12.739 -6.288 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 11.750 -7.659 -0.794 1.00 0.00 H new ATOM 337 N ASP A 396 8.454 -6.771 1.084 1.00 0.00 N ATOM 338 CA ASP A 396 8.026 -8.157 1.230 1.00 0.00 C ATOM 339 C ASP A 396 6.541 -8.235 1.570 1.00 0.00 C ATOM 340 O ASP A 396 5.872 -9.218 1.252 1.00 0.00 O ATOM 341 CB ASP A 396 8.848 -8.855 2.314 1.00 0.00 C ATOM 342 CG ASP A 396 10.255 -9.183 1.854 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.441 -9.425 0.643 1.00 0.00 O ATOM 344 OD2 ASP A 396 11.169 -9.200 2.704 1.00 0.00 O ATOM 0 H ASP A 396 8.852 -6.362 1.929 1.00 0.00 H new ATOM 0 HA ASP A 396 8.189 -8.664 0.279 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.897 -8.216 3.196 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.343 -9.774 2.613 1.00 0.00 H new ATOM 349 N ARG A 397 6.033 -7.193 2.220 1.00 0.00 N ATOM 350 CA ARG A 397 4.628 -7.145 2.606 1.00 0.00 C ATOM 351 C ARG A 397 3.755 -6.719 1.429 1.00 0.00 C ATOM 352 O ARG A 397 2.740 -7.350 1.136 1.00 0.00 O ATOM 353 CB ARG A 397 4.431 -6.180 3.777 1.00 0.00 C ATOM 354 CG ARG A 397 5.327 -6.477 4.968 1.00 0.00 C ATOM 355 CD ARG A 397 4.803 -7.652 5.779 1.00 0.00 C ATOM 356 NE ARG A 397 3.574 -7.319 6.495 1.00 0.00 N ATOM 357 CZ ARG A 397 2.927 -8.172 7.280 1.00 0.00 C ATOM 358 NH1 ARG A 397 3.389 -9.403 7.451 1.00 0.00 N ATOM 359 NH2 ARG A 397 1.814 -7.795 7.897 1.00 0.00 N ATOM 0 H ARG A 397 6.573 -6.371 2.490 1.00 0.00 H new ATOM 0 HA ARG A 397 4.328 -8.146 2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.621 -5.163 3.435 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.390 -6.219 4.098 1.00 0.00 H new ATOM 0 HG2 ARG A 397 6.337 -6.695 4.620 1.00 0.00 H new ATOM 0 HG3 ARG A 397 5.393 -5.595 5.604 1.00 0.00 H new ATOM 0 HD2 ARG A 397 4.618 -8.497 5.115 1.00 0.00 H new ATOM 0 HD3 ARG A 397 5.564 -7.968 6.493 1.00 0.00 H new ATOM 0 HE ARG A 397 3.192 -6.380 6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 397 4.244 -9.697 6.979 1.00 0.00 H new ATOM 0 HH12 ARG A 397 2.889 -10.056 8.055 1.00 0.00 H new ATOM 0 HH21 ARG A 397 1.455 -6.849 7.768 1.00 0.00 H new ATOM 0 HH22 ARG A 397 1.318 -8.451 8.500 1.00 0.00 H new ATOM 373 N MET A 398 4.158 -5.644 0.759 1.00 0.00 N ATOM 374 CA MET A 398 3.413 -5.134 -0.386 1.00 0.00 C ATOM 375 C MET A 398 3.230 -6.219 -1.442 1.00 0.00 C ATOM 376 O MET A 398 2.237 -6.230 -2.169 1.00 0.00 O ATOM 377 CB MET A 398 4.133 -3.929 -0.994 1.00 0.00 C ATOM 378 CG MET A 398 5.495 -4.266 -1.578 1.00 0.00 C ATOM 379 SD MET A 398 5.422 -4.643 -3.340 1.00 0.00 S ATOM 380 CE MET A 398 7.166 -4.761 -3.733 1.00 0.00 C ATOM 0 H MET A 398 4.996 -5.110 0.989 1.00 0.00 H new ATOM 0 HA MET A 398 2.428 -4.821 -0.038 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.508 -3.499 -1.776 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.255 -3.164 -0.227 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.172 -3.427 -1.418 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.913 -5.120 -1.045 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.300 -4.706 -4.813 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.702 -3.939 -3.258 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.558 -5.710 -3.367 1.00 0.00 H new ATOM 390 N SER A 399 4.196 -7.129 -1.522 1.00 0.00 N ATOM 391 CA SER A 399 4.143 -8.216 -2.493 1.00 0.00 C ATOM 392 C SER A 399 3.046 -9.213 -2.134 1.00 0.00 C ATOM 393 O SER A 399 2.507 -9.900 -3.002 1.00 0.00 O ATOM 394 CB SER A 399 5.494 -8.931 -2.564 1.00 0.00 C ATOM 395 OG SER A 399 5.488 -9.933 -3.566 1.00 0.00 O ATOM 0 H SER A 399 5.024 -7.135 -0.927 1.00 0.00 H new ATOM 0 HA SER A 399 3.915 -7.787 -3.469 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.282 -8.207 -2.774 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.723 -9.380 -1.597 1.00 0.00 H new ATOM 0 HG SER A 399 6.363 -10.374 -3.593 1.00 0.00 H new ATOM 401 N TYR A 400 2.719 -9.285 -0.849 1.00 0.00 N ATOM 402 CA TYR A 400 1.688 -10.200 -0.372 1.00 0.00 C ATOM 403 C TYR A 400 0.298 -9.605 -0.575 1.00 0.00 C ATOM 404 O TYR A 400 -0.688 -10.332 -0.704 1.00 0.00 O ATOM 405 CB TYR A 400 1.907 -10.522 1.107 1.00 0.00 C ATOM 406 CG TYR A 400 1.161 -11.751 1.575 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.312 -12.970 0.925 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.305 -11.694 2.668 1.00 0.00 C ATOM 409 CE1 TYR A 400 0.632 -14.095 1.349 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.378 -12.814 3.100 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.212 -14.012 2.437 1.00 0.00 C ATOM 412 OH TYR A 400 -0.890 -15.131 2.864 1.00 0.00 O ATOM 0 H TYR A 400 3.153 -8.721 -0.118 1.00 0.00 H new ATOM 0 HA TYR A 400 1.758 -11.121 -0.951 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.973 -10.664 1.285 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.595 -9.667 1.707 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.973 -13.039 0.073 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.171 -10.757 3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 400 0.760 -15.034 0.832 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.038 -12.752 3.952 1.00 0.00 H new ATOM 0 HH TYR A 400 -1.441 -14.903 3.642 1.00 0.00 H new ATOM 422 N HIS A 401 0.226 -8.278 -0.601 1.00 0.00 N ATOM 423 CA HIS A 401 -1.043 -7.584 -0.789 1.00 0.00 C ATOM 424 C HIS A 401 -1.313 -7.337 -2.270 1.00 0.00 C ATOM 425 O HIS A 401 -2.357 -7.724 -2.794 1.00 0.00 O ATOM 426 CB HIS A 401 -1.039 -6.257 -0.030 1.00 0.00 C ATOM 427 CG HIS A 401 -2.240 -5.406 -0.306 1.00 0.00 C ATOM 428 ND1 HIS A 401 -2.376 -4.278 -1.043 1.00 0.00 N flip ATOM 429 CD2 HIS A 401 -3.492 -5.682 0.203 1.00 0.00 C flip ATOM 430 CE1 HIS A 401 -3.694 -3.898 -0.967 1.00 0.00 C flip ATOM 431 NE2 HIS A 401 -4.345 -4.762 -0.209 1.00 0.00 N flip ATOM 0 H HIS A 401 1.032 -7.662 -0.494 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.838 -8.217 -0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.986 -6.460 1.040 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.140 -5.699 -0.294 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -3.736 -6.520 0.839 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -4.127 -3.034 -1.448 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -5.338 -4.725 0.019 1.00 0.00 H new ATOM 439 N VAL A 402 -0.364 -6.689 -2.939 1.00 0.00 N ATOM 440 CA VAL A 402 -0.500 -6.390 -4.359 1.00 0.00 C ATOM 441 C VAL A 402 -0.806 -7.650 -5.160 1.00 0.00 C ATOM 442 O VAL A 402 -1.436 -7.590 -6.215 1.00 0.00 O ATOM 443 CB VAL A 402 0.778 -5.736 -4.920 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.628 -5.460 -6.408 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.098 -4.457 -4.161 1.00 0.00 C ATOM 0 H VAL A 402 0.506 -6.362 -2.520 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.331 -5.691 -4.457 1.00 0.00 H new ATOM 0 HB VAL A 402 1.609 -6.429 -4.786 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.540 -4.998 -6.786 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.450 -6.397 -6.936 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.214 -4.787 -6.570 1.00 0.00 H new ATOM 0 HG21 VAL A 402 2.003 -4.008 -4.570 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.269 -3.757 -4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.252 -4.688 -3.107 1.00 0.00 H new ATOM 455 N ARG A 403 -0.355 -8.792 -4.650 1.00 0.00 N ATOM 456 CA ARG A 403 -0.579 -10.068 -5.318 1.00 0.00 C ATOM 457 C ARG A 403 -2.003 -10.563 -5.080 1.00 0.00 C ATOM 458 O ARG A 403 -2.586 -11.237 -5.929 1.00 0.00 O ATOM 459 CB ARG A 403 0.424 -11.111 -4.822 1.00 0.00 C ATOM 460 CG ARG A 403 1.758 -11.067 -5.550 1.00 0.00 C ATOM 461 CD ARG A 403 1.672 -11.740 -6.911 1.00 0.00 C ATOM 462 NE ARG A 403 1.544 -13.190 -6.798 1.00 0.00 N ATOM 463 CZ ARG A 403 1.495 -14.007 -7.845 1.00 0.00 C ATOM 464 NH1 ARG A 403 1.564 -13.519 -9.075 1.00 0.00 N ATOM 465 NH2 ARG A 403 1.377 -15.316 -7.661 1.00 0.00 N ATOM 0 H ARG A 403 0.168 -8.859 -3.777 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.438 -9.919 -6.388 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.596 -10.959 -3.756 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.010 -12.104 -4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.072 -10.031 -5.674 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.520 -11.560 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 403 0.817 -11.342 -7.459 1.00 0.00 H new ATOM 0 HD3 ARG A 403 2.563 -11.499 -7.491 1.00 0.00 H new ATOM 0 HE ARG A 403 1.489 -13.598 -5.865 1.00 0.00 H new ATOM 0 HH11 ARG A 403 1.655 -12.514 -9.220 1.00 0.00 H new ATOM 0 HH12 ARG A 403 1.526 -14.149 -9.876 1.00 0.00 H new ATOM 0 HH21 ARG A 403 1.324 -15.695 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 403 1.339 -15.943 -8.465 1.00 0.00 H new ATOM 479 N SER A 404 -2.556 -10.224 -3.920 1.00 0.00 N ATOM 480 CA SER A 404 -3.909 -10.637 -3.568 1.00 0.00 C ATOM 481 C SER A 404 -4.894 -10.267 -4.672 1.00 0.00 C ATOM 482 O SER A 404 -5.904 -10.943 -4.872 1.00 0.00 O ATOM 483 CB SER A 404 -4.336 -9.990 -2.249 1.00 0.00 C ATOM 484 OG SER A 404 -5.382 -10.724 -1.637 1.00 0.00 O ATOM 0 H SER A 404 -2.087 -9.664 -3.208 1.00 0.00 H new ATOM 0 HA SER A 404 -3.913 -11.721 -3.450 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.482 -9.936 -1.574 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.664 -8.967 -2.432 1.00 0.00 H new ATOM 0 HG SER A 404 -5.636 -10.291 -0.795 1.00 0.00 H new ATOM 490 N HIS A 405 -4.594 -9.187 -5.387 1.00 0.00 N ATOM 491 CA HIS A 405 -5.452 -8.725 -6.472 1.00 0.00 C ATOM 492 C HIS A 405 -5.268 -9.589 -7.716 1.00 0.00 C ATOM 493 O HIS A 405 -6.220 -9.846 -8.453 1.00 0.00 O ATOM 494 CB HIS A 405 -5.150 -7.264 -6.803 1.00 0.00 C ATOM 495 CG HIS A 405 -5.250 -6.349 -5.622 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.451 -5.992 -5.045 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.289 -5.718 -4.906 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.224 -5.181 -4.028 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.920 -4.999 -3.922 1.00 0.00 N ATOM 0 H HIS A 405 -3.763 -8.616 -5.234 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.488 -8.808 -6.143 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.146 -7.195 -7.222 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.841 -6.925 -7.575 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.371 -6.305 -5.355 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.224 -5.771 -5.078 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.977 -4.741 -3.391 1.00 0.00 H new