USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 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 -115:sc= -0.737 USER MOD Set 1.2: A 388 CYS SG : rot -133:sc= 1.11 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -0.632 X(o=-0.29,f=-0.64) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.0331 K(o=-0.29,f=-1.7) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.0756 USER MOD Single : A 384 SER OG : rot 180:sc= 0 USER MOD Single : A 393 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0743) USER MOD Single : A 395 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -131:sc= -0.0935 (180deg=-0.817) USER MOD Single : A 399 SER OG : rot 24:sc= 0.12 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 7.122 0.576 -4.009 1.00 0.00 N ATOM 118 CA TYR A 383 6.449 -0.452 -3.225 1.00 0.00 C ATOM 119 C TYR A 383 5.054 0.006 -2.810 1.00 0.00 C ATOM 120 O TYR A 383 4.791 0.240 -1.630 1.00 0.00 O ATOM 121 CB TYR A 383 7.274 -0.798 -1.984 1.00 0.00 C ATOM 122 CG TYR A 383 8.746 -0.993 -2.271 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.167 -1.734 -3.369 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.715 -0.438 -1.444 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.511 -1.916 -3.634 1.00 0.00 C ATOM 126 CE2 TYR A 383 11.060 -0.613 -1.703 1.00 0.00 C ATOM 127 CZ TYR A 383 11.453 -1.353 -2.799 1.00 0.00 C ATOM 128 OH TYR A 383 12.793 -1.531 -3.060 1.00 0.00 O ATOM 0 HA TYR A 383 6.350 -1.341 -3.847 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.158 -0.003 -1.248 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.876 -1.708 -1.536 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.432 -2.175 -4.026 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.411 0.140 -0.584 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.822 -2.496 -4.490 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.800 -0.173 -1.051 1.00 0.00 H new ATOM 0 HH TYR A 383 13.323 -1.069 -2.377 1.00 0.00 H new ATOM 138 N SER A 384 4.164 0.130 -3.789 1.00 0.00 N ATOM 139 CA SER A 384 2.796 0.563 -3.527 1.00 0.00 C ATOM 140 C SER A 384 1.794 -0.354 -4.223 1.00 0.00 C ATOM 141 O SER A 384 2.175 -1.308 -4.903 1.00 0.00 O ATOM 142 CB SER A 384 2.596 2.005 -3.997 1.00 0.00 C ATOM 143 OG SER A 384 3.100 2.188 -5.309 1.00 0.00 O ATOM 0 H SER A 384 4.365 -0.063 -4.770 1.00 0.00 H new ATOM 0 HA SER A 384 2.624 0.512 -2.452 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.535 2.255 -3.973 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.099 2.687 -3.312 1.00 0.00 H new ATOM 0 HG SER A 384 2.959 3.117 -5.587 1.00 0.00 H new ATOM 149 N CYS A 385 0.510 -0.059 -4.047 1.00 0.00 N ATOM 150 CA CYS A 385 -0.548 -0.855 -4.656 1.00 0.00 C ATOM 151 C CYS A 385 -1.472 0.021 -5.498 1.00 0.00 C ATOM 152 O CYS A 385 -2.600 0.329 -5.110 1.00 0.00 O ATOM 153 CB CYS A 385 -1.356 -1.578 -3.577 1.00 0.00 C ATOM 154 SG CYS A 385 -2.429 -2.905 -4.215 1.00 0.00 S ATOM 0 H CYS A 385 0.178 0.726 -3.487 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.083 -1.594 -5.308 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.668 -2.002 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.972 -0.849 -3.050 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.674 -2.589 -4.016 1.00 0.00 H new ATOM 159 N PRO A 386 -0.985 0.432 -6.678 1.00 0.00 N ATOM 160 CA PRO A 386 -1.750 1.277 -7.599 1.00 0.00 C ATOM 161 C PRO A 386 -2.921 0.533 -8.231 1.00 0.00 C ATOM 162 O PRO A 386 -3.760 1.132 -8.904 1.00 0.00 O ATOM 163 CB PRO A 386 -0.722 1.661 -8.666 1.00 0.00 C ATOM 164 CG PRO A 386 0.285 0.563 -8.634 1.00 0.00 C ATOM 165 CD PRO A 386 0.351 0.103 -7.203 1.00 0.00 C ATOM 0 HA PRO A 386 -2.197 2.132 -7.091 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.185 1.745 -9.649 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.264 2.625 -8.446 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.007 -0.254 -9.293 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.258 0.916 -8.976 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.559 -0.965 -7.133 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.138 0.617 -6.651 1.00 0.00 H new ATOM 173 N VAL A 387 -2.973 -0.777 -8.010 1.00 0.00 N ATOM 174 CA VAL A 387 -4.043 -1.603 -8.557 1.00 0.00 C ATOM 175 C VAL A 387 -5.384 -1.258 -7.919 1.00 0.00 C ATOM 176 O VAL A 387 -6.403 -1.164 -8.603 1.00 0.00 O ATOM 177 CB VAL A 387 -3.757 -3.102 -8.347 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.895 -3.945 -8.904 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.433 -3.486 -8.991 1.00 0.00 C ATOM 0 H VAL A 387 -2.286 -1.289 -7.456 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.089 -1.396 -9.626 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.684 -3.295 -7.277 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.676 -5.001 -8.747 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.823 -3.687 -8.393 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.002 -3.752 -9.971 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.246 -4.548 -8.833 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.475 -3.280 -10.060 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.628 -2.905 -8.541 1.00 0.00 H new ATOM 189 N CYS A 388 -5.377 -1.071 -6.603 1.00 0.00 N ATOM 190 CA CYS A 388 -6.592 -0.736 -5.871 1.00 0.00 C ATOM 191 C CYS A 388 -6.480 0.645 -5.233 1.00 0.00 C ATOM 192 O CYS A 388 -7.485 1.310 -4.985 1.00 0.00 O ATOM 193 CB CYS A 388 -6.869 -1.787 -4.794 1.00 0.00 C ATOM 194 SG CYS A 388 -5.724 -1.720 -3.379 1.00 0.00 S ATOM 0 H CYS A 388 -4.542 -1.146 -6.022 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.421 -0.723 -6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.888 -1.658 -4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.814 -2.778 -5.245 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.309 -2.920 -3.100 1.00 0.00 H new ATOM 199 N GLY A 389 -5.248 1.071 -4.969 1.00 0.00 N ATOM 200 CA GLY A 389 -5.026 2.371 -4.362 1.00 0.00 C ATOM 201 C GLY A 389 -4.617 2.269 -2.907 1.00 0.00 C ATOM 202 O GLY A 389 -5.422 2.517 -2.008 1.00 0.00 O ATOM 0 H GLY A 389 -4.400 0.539 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.252 2.900 -4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.937 2.965 -4.439 1.00 0.00 H new ATOM 206 N LEU A 390 -3.362 1.901 -2.671 1.00 0.00 N ATOM 207 CA LEU A 390 -2.847 1.765 -1.313 1.00 0.00 C ATOM 208 C LEU A 390 -1.331 1.601 -1.320 1.00 0.00 C ATOM 209 O LEU A 390 -0.812 0.543 -1.676 1.00 0.00 O ATOM 210 CB LEU A 390 -3.497 0.568 -0.617 1.00 0.00 C ATOM 211 CG LEU A 390 -3.439 0.566 0.910 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.645 1.285 1.492 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.359 -0.859 1.439 1.00 0.00 C ATOM 0 H LEU A 390 -2.683 1.692 -3.402 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.094 2.674 -0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.543 0.521 -0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -3.018 -0.342 -0.980 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.540 1.099 1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.586 1.273 2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.658 2.317 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.558 0.782 1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.318 -0.841 2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.239 -1.416 1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.462 -1.342 1.050 1.00 0.00 H new ATOM 225 N ARG A 391 -0.625 2.654 -0.921 1.00 0.00 N ATOM 226 CA ARG A 391 0.832 2.627 -0.881 1.00 0.00 C ATOM 227 C ARG A 391 1.328 1.709 0.233 1.00 0.00 C ATOM 228 O ARG A 391 0.589 1.391 1.165 1.00 0.00 O ATOM 229 CB ARG A 391 1.384 4.039 -0.676 1.00 0.00 C ATOM 230 CG ARG A 391 1.199 4.946 -1.881 1.00 0.00 C ATOM 231 CD ARG A 391 2.024 6.217 -1.754 1.00 0.00 C ATOM 232 NE ARG A 391 1.655 7.212 -2.757 1.00 0.00 N ATOM 233 CZ ARG A 391 0.591 8.001 -2.653 1.00 0.00 C ATOM 234 NH1 ARG A 391 -0.204 7.911 -1.596 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.322 8.882 -3.608 1.00 0.00 N ATOM 0 H ARG A 391 -1.039 3.537 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 391 1.190 2.239 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.893 4.490 0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.446 3.974 -0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.488 4.413 -2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.145 5.204 -1.985 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.889 6.639 -0.758 1.00 0.00 H new ATOM 0 HD3 ARG A 391 3.082 5.974 -1.856 1.00 0.00 H new ATOM 0 HE ARG A 391 2.246 7.307 -3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 391 0.000 7.235 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -1.020 8.518 -1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 391 0.932 8.954 -4.422 1.00 0.00 H new ATOM 0 HH22 ARG A 391 -0.495 9.488 -3.528 1.00 0.00 H new ATOM 249 N PHE A 392 2.583 1.286 0.129 1.00 0.00 N ATOM 250 CA PHE A 392 3.177 0.403 1.125 1.00 0.00 C ATOM 251 C PHE A 392 4.602 0.837 1.457 1.00 0.00 C ATOM 252 O PHE A 392 5.232 1.572 0.696 1.00 0.00 O ATOM 253 CB PHE A 392 3.177 -1.042 0.623 1.00 0.00 C ATOM 254 CG PHE A 392 1.917 -1.791 0.951 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.747 -1.548 0.249 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.902 -2.737 1.964 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.414 -2.236 0.549 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.744 -3.428 2.267 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.415 -3.176 1.560 1.00 0.00 C ATOM 0 H PHE A 392 3.209 1.541 -0.635 1.00 0.00 H new ATOM 0 HA PHE A 392 2.576 0.465 2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.320 -1.043 -0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.027 -1.569 1.057 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.742 -0.812 -0.542 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.805 -2.936 2.522 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.319 -2.038 -0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.746 -4.165 3.057 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.321 -3.714 1.798 1.00 0.00 H new ATOM 269 N LYS A 393 5.103 0.379 2.599 1.00 0.00 N ATOM 270 CA LYS A 393 6.453 0.718 3.033 1.00 0.00 C ATOM 271 C LYS A 393 7.405 -0.454 2.817 1.00 0.00 C ATOM 272 O LYS A 393 8.562 -0.265 2.442 1.00 0.00 O ATOM 273 CB LYS A 393 6.450 1.121 4.509 1.00 0.00 C ATOM 274 CG LYS A 393 5.750 2.442 4.778 1.00 0.00 C ATOM 275 CD LYS A 393 6.661 3.624 4.490 1.00 0.00 C ATOM 276 CE LYS A 393 6.171 4.886 5.183 1.00 0.00 C ATOM 277 NZ LYS A 393 4.771 5.220 4.802 1.00 0.00 N ATOM 0 H LYS A 393 4.594 -0.228 3.241 1.00 0.00 H new ATOM 0 HA LYS A 393 6.800 1.560 2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.964 0.337 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.479 1.187 4.861 1.00 0.00 H new ATOM 0 HG2 LYS A 393 4.854 2.513 4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 393 5.424 2.477 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.673 3.394 4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 393 6.710 3.794 3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 393 6.232 4.754 6.263 1.00 0.00 H new ATOM 0 HE3 LYS A 393 6.826 5.719 4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 4.537 6.175 5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 4.676 5.188 3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 4.121 4.531 5.231 1.00 0.00 H new ATOM 291 N ARG A 394 6.910 -1.664 3.055 1.00 0.00 N ATOM 292 CA ARG A 394 7.716 -2.867 2.886 1.00 0.00 C ATOM 293 C ARG A 394 7.645 -3.371 1.447 1.00 0.00 C ATOM 294 O ARG A 394 6.615 -3.248 0.785 1.00 0.00 O ATOM 295 CB ARG A 394 7.246 -3.961 3.845 1.00 0.00 C ATOM 296 CG ARG A 394 7.638 -3.713 5.292 1.00 0.00 C ATOM 297 CD ARG A 394 9.132 -3.901 5.505 1.00 0.00 C ATOM 298 NE ARG A 394 9.569 -3.388 6.800 1.00 0.00 N ATOM 299 CZ ARG A 394 9.387 -4.034 7.947 1.00 0.00 C ATOM 300 NH1 ARG A 394 8.781 -5.213 7.958 1.00 0.00 N ATOM 301 NH2 ARG A 394 9.814 -3.502 9.085 1.00 0.00 N ATOM 0 H ARG A 394 5.954 -1.837 3.366 1.00 0.00 H new ATOM 0 HA ARG A 394 8.752 -2.615 3.114 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.161 -4.047 3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.661 -4.916 3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.353 -2.701 5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.088 -4.395 5.941 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.378 -4.960 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.678 -3.392 4.711 1.00 0.00 H new ATOM 0 HE ARG A 394 10.040 -2.484 6.826 1.00 0.00 H new ATOM 0 HH11 ARG A 394 8.453 -5.626 7.085 1.00 0.00 H new ATOM 0 HH12 ARG A 394 8.642 -5.707 8.840 1.00 0.00 H new ATOM 0 HH21 ARG A 394 10.283 -2.596 9.080 1.00 0.00 H new ATOM 0 HH22 ARG A 394 9.674 -3.999 9.965 1.00 0.00 H new ATOM 315 N LYS A 395 8.748 -3.939 0.970 1.00 0.00 N ATOM 316 CA LYS A 395 8.812 -4.463 -0.389 1.00 0.00 C ATOM 317 C LYS A 395 8.364 -5.920 -0.432 1.00 0.00 C ATOM 318 O LYS A 395 7.877 -6.400 -1.456 1.00 0.00 O ATOM 319 CB LYS A 395 10.235 -4.339 -0.939 1.00 0.00 C ATOM 320 CG LYS A 395 10.420 -4.987 -2.300 1.00 0.00 C ATOM 321 CD LYS A 395 11.850 -4.847 -2.795 1.00 0.00 C ATOM 322 CE LYS A 395 11.938 -5.028 -4.302 1.00 0.00 C ATOM 323 NZ LYS A 395 11.780 -6.455 -4.700 1.00 0.00 N ATOM 0 H LYS A 395 9.610 -4.048 1.505 1.00 0.00 H new ATOM 0 HA LYS A 395 8.136 -3.875 -1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.497 -3.283 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.929 -4.793 -0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 395 10.157 -6.043 -2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.739 -4.529 -3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.236 -3.865 -2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.481 -5.586 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 395 11.166 -4.429 -4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.899 -4.656 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 11.846 -6.536 -5.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 12.531 -7.024 -4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 10.852 -6.803 -4.384 1.00 0.00 H new ATOM 337 N ASP A 396 8.531 -6.619 0.685 1.00 0.00 N ATOM 338 CA ASP A 396 8.141 -8.021 0.776 1.00 0.00 C ATOM 339 C ASP A 396 6.699 -8.155 1.255 1.00 0.00 C ATOM 340 O ASP A 396 6.016 -9.127 0.935 1.00 0.00 O ATOM 341 CB ASP A 396 9.078 -8.773 1.723 1.00 0.00 C ATOM 342 CG ASP A 396 10.536 -8.626 1.332 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.896 -9.054 0.216 1.00 0.00 O ATOM 344 OD2 ASP A 396 11.316 -8.084 2.143 1.00 0.00 O ATOM 0 H ASP A 396 8.934 -6.237 1.541 1.00 0.00 H new ATOM 0 HA ASP A 396 8.216 -8.458 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.938 -8.402 2.738 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.811 -9.830 1.730 1.00 0.00 H new ATOM 349 N ARG A 397 6.243 -7.171 2.025 1.00 0.00 N ATOM 350 CA ARG A 397 4.884 -7.180 2.550 1.00 0.00 C ATOM 351 C ARG A 397 3.900 -6.627 1.523 1.00 0.00 C ATOM 352 O ARG A 397 2.765 -7.091 1.424 1.00 0.00 O ATOM 353 CB ARG A 397 4.807 -6.360 3.840 1.00 0.00 C ATOM 354 CG ARG A 397 3.726 -6.832 4.798 1.00 0.00 C ATOM 355 CD ARG A 397 4.256 -7.882 5.763 1.00 0.00 C ATOM 356 NE ARG A 397 4.857 -7.280 6.950 1.00 0.00 N ATOM 357 CZ ARG A 397 4.152 -6.760 7.948 1.00 0.00 C ATOM 358 NH1 ARG A 397 2.827 -6.768 7.903 1.00 0.00 N ATOM 359 NH2 ARG A 397 4.772 -6.230 8.995 1.00 0.00 N ATOM 0 H ARG A 397 6.796 -6.358 2.298 1.00 0.00 H new ATOM 0 HA ARG A 397 4.613 -8.213 2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.772 -6.402 4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.625 -5.316 3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 397 3.340 -5.982 5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.891 -7.245 4.232 1.00 0.00 H new ATOM 0 HD2 ARG A 397 3.442 -8.542 6.064 1.00 0.00 H new ATOM 0 HD3 ARG A 397 4.997 -8.500 5.255 1.00 0.00 H new ATOM 0 HE ARG A 397 5.875 -7.258 7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 397 2.346 -7.174 7.100 1.00 0.00 H new ATOM 0 HH12 ARG A 397 2.288 -6.368 8.671 1.00 0.00 H new ATOM 0 HH21 ARG A 397 5.791 -6.222 9.034 1.00 0.00 H new ATOM 0 HH22 ARG A 397 4.229 -5.831 9.761 1.00 0.00 H new ATOM 373 N MET A 398 4.344 -5.631 0.763 1.00 0.00 N ATOM 374 CA MET A 398 3.504 -5.015 -0.256 1.00 0.00 C ATOM 375 C MET A 398 3.021 -6.054 -1.264 1.00 0.00 C ATOM 376 O MET A 398 1.935 -5.926 -1.829 1.00 0.00 O ATOM 377 CB MET A 398 4.271 -3.905 -0.978 1.00 0.00 C ATOM 378 CG MET A 398 5.527 -4.394 -1.681 1.00 0.00 C ATOM 379 SD MET A 398 5.230 -4.844 -3.402 1.00 0.00 S ATOM 380 CE MET A 398 6.865 -4.621 -4.098 1.00 0.00 C ATOM 0 H MET A 398 5.281 -5.234 0.834 1.00 0.00 H new ATOM 0 HA MET A 398 2.634 -4.583 0.239 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.613 -3.437 -1.710 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.544 -3.135 -0.257 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.288 -3.615 -1.639 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.925 -5.257 -1.147 1.00 0.00 H new ATOM 0 HE1 MET A 398 6.795 -4.025 -5.008 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.501 -4.109 -3.376 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.296 -5.594 -4.334 1.00 0.00 H new ATOM 390 N SER A 399 3.835 -7.081 -1.484 1.00 0.00 N ATOM 391 CA SER A 399 3.492 -8.140 -2.427 1.00 0.00 C ATOM 392 C SER A 399 2.323 -8.971 -1.908 1.00 0.00 C ATOM 393 O SER A 399 1.412 -9.319 -2.660 1.00 0.00 O ATOM 394 CB SER A 399 4.703 -9.041 -2.676 1.00 0.00 C ATOM 395 OG SER A 399 5.629 -8.420 -3.551 1.00 0.00 O ATOM 0 H SER A 399 4.736 -7.203 -1.023 1.00 0.00 H new ATOM 0 HA SER A 399 3.195 -7.675 -3.367 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.191 -9.270 -1.729 1.00 0.00 H new ATOM 0 HB3 SER A 399 4.374 -9.988 -3.103 1.00 0.00 H new ATOM 0 HG SER A 399 5.517 -7.447 -3.509 1.00 0.00 H new ATOM 401 N TYR A 400 2.356 -9.287 -0.618 1.00 0.00 N ATOM 402 CA TYR A 400 1.302 -10.079 0.003 1.00 0.00 C ATOM 403 C TYR A 400 -0.067 -9.449 -0.238 1.00 0.00 C ATOM 404 O TYR A 400 -1.086 -10.140 -0.261 1.00 0.00 O ATOM 405 CB TYR A 400 1.555 -10.217 1.505 1.00 0.00 C ATOM 406 CG TYR A 400 0.954 -11.467 2.108 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.637 -12.676 2.076 1.00 0.00 C ATOM 408 CD2 TYR A 400 -0.298 -11.437 2.711 1.00 0.00 C ATOM 409 CE1 TYR A 400 1.091 -13.820 2.625 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.851 -12.576 3.264 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.153 -13.765 3.218 1.00 0.00 C ATOM 412 OH TYR A 400 -0.700 -14.902 3.768 1.00 0.00 O ATOM 0 H TYR A 400 3.102 -9.006 0.018 1.00 0.00 H new ATOM 0 HA TYR A 400 1.312 -11.069 -0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.630 -10.217 1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.146 -9.345 2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 400 2.612 -12.722 1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 400 -0.848 -10.508 2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 400 1.635 -14.752 2.590 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.825 -12.536 3.730 1.00 0.00 H new ATOM 0 HH TYR A 400 -1.579 -14.692 4.146 1.00 0.00 H new ATOM 422 N HIS A 401 -0.081 -8.132 -0.418 1.00 0.00 N ATOM 423 CA HIS A 401 -1.324 -7.407 -0.658 1.00 0.00 C ATOM 424 C HIS A 401 -1.553 -7.204 -2.153 1.00 0.00 C ATOM 425 O HIS A 401 -2.578 -7.616 -2.696 1.00 0.00 O ATOM 426 CB HIS A 401 -1.295 -6.054 0.054 1.00 0.00 C ATOM 427 CG HIS A 401 -2.476 -5.188 -0.259 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.738 -5.424 0.246 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.582 -4.080 -1.029 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.569 -4.500 -0.201 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.892 -3.671 -0.977 1.00 0.00 N ATOM 0 H HIS A 401 0.753 -7.546 -0.402 1.00 0.00 H new ATOM 0 HA HIS A 401 -2.146 -8.001 -0.259 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -1.251 -6.220 1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.383 -5.526 -0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.785 -3.606 -1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.622 -4.433 0.028 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.280 -2.860 -1.459 1.00 0.00 H new ATOM 439 N VAL A 402 -0.593 -6.564 -2.813 1.00 0.00 N ATOM 440 CA VAL A 402 -0.690 -6.306 -4.244 1.00 0.00 C ATOM 441 C VAL A 402 -0.961 -7.592 -5.017 1.00 0.00 C ATOM 442 O VAL A 402 -1.945 -7.692 -5.751 1.00 0.00 O ATOM 443 CB VAL A 402 0.596 -5.655 -4.786 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.491 -5.434 -6.287 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.875 -4.346 -4.064 1.00 0.00 C ATOM 0 H VAL A 402 0.261 -6.215 -2.379 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.523 -5.618 -4.386 1.00 0.00 H new ATOM 0 HB VAL A 402 1.431 -6.331 -4.600 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.409 -4.973 -6.652 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.342 -6.391 -6.786 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.354 -4.779 -6.500 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.787 -3.900 -4.460 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.041 -3.661 -4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 402 0.997 -4.537 -2.998 1.00 0.00 H new ATOM 455 N ARG A 403 -0.081 -8.574 -4.848 1.00 0.00 N ATOM 456 CA ARG A 403 -0.225 -9.854 -5.531 1.00 0.00 C ATOM 457 C ARG A 403 -1.596 -10.465 -5.258 1.00 0.00 C ATOM 458 O ARG A 403 -2.168 -11.140 -6.114 1.00 0.00 O ATOM 459 CB ARG A 403 0.874 -10.820 -5.084 1.00 0.00 C ATOM 460 CG ARG A 403 2.280 -10.276 -5.280 1.00 0.00 C ATOM 461 CD ARG A 403 2.782 -10.525 -6.693 1.00 0.00 C ATOM 462 NE ARG A 403 2.916 -11.950 -6.983 1.00 0.00 N ATOM 463 CZ ARG A 403 3.532 -12.426 -8.060 1.00 0.00 C ATOM 464 NH1 ARG A 403 4.068 -11.595 -8.943 1.00 0.00 N ATOM 465 NH2 ARG A 403 3.613 -13.736 -8.254 1.00 0.00 N ATOM 0 H ARG A 403 0.739 -8.508 -4.244 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.132 -9.678 -6.603 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.730 -11.059 -4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.774 -11.753 -5.639 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.289 -9.206 -5.073 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.956 -10.745 -4.565 1.00 0.00 H new ATOM 0 HD2 ARG A 403 2.094 -10.073 -7.407 1.00 0.00 H new ATOM 0 HD3 ARG A 403 3.747 -10.036 -6.826 1.00 0.00 H new ATOM 0 HE ARG A 403 2.515 -12.616 -6.323 1.00 0.00 H new ATOM 0 HH11 ARG A 403 4.008 -10.587 -8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 403 4.540 -11.963 -9.769 1.00 0.00 H new ATOM 0 HH21 ARG A 403 3.202 -14.378 -7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 403 4.086 -14.101 -9.081 1.00 0.00 H new ATOM 479 N SER A 404 -2.117 -10.225 -4.059 1.00 0.00 N ATOM 480 CA SER A 404 -3.419 -10.755 -3.671 1.00 0.00 C ATOM 481 C SER A 404 -4.479 -10.409 -4.713 1.00 0.00 C ATOM 482 O SER A 404 -5.442 -11.151 -4.906 1.00 0.00 O ATOM 483 CB SER A 404 -3.832 -10.203 -2.305 1.00 0.00 C ATOM 484 OG SER A 404 -4.708 -11.095 -1.638 1.00 0.00 O ATOM 0 H SER A 404 -1.657 -9.667 -3.339 1.00 0.00 H new ATOM 0 HA SER A 404 -3.337 -11.840 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 404 -2.945 -10.035 -1.694 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.320 -9.237 -2.432 1.00 0.00 H new ATOM 0 HG SER A 404 -4.956 -10.720 -0.767 1.00 0.00 H new ATOM 490 N HIS A 405 -4.293 -9.276 -5.383 1.00 0.00 N ATOM 491 CA HIS A 405 -5.232 -8.831 -6.407 1.00 0.00 C ATOM 492 C HIS A 405 -5.121 -9.695 -7.659 1.00 0.00 C ATOM 493 O HIS A 405 -6.125 -10.018 -8.294 1.00 0.00 O ATOM 494 CB HIS A 405 -4.977 -7.365 -6.760 1.00 0.00 C ATOM 495 CG HIS A 405 -5.300 -6.416 -5.647 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.582 -6.204 -5.187 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.497 -5.622 -4.901 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.555 -5.319 -4.206 1.00 0.00 C ATOM 499 NE2 HIS A 405 -5.301 -4.950 -4.013 1.00 0.00 N ATOM 0 H HIS A 405 -3.501 -8.650 -5.235 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.241 -8.931 -6.007 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -3.930 -7.244 -7.038 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.571 -7.102 -7.635 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.421 -6.659 -5.548 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.424 -5.533 -4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.412 -4.959 -3.656 1.00 0.00 H new