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 -113:sc= -1.31! USER MOD Set 1.2: A 388 CYS SG : rot -131:sc= 0.852 USER MOD Set 1.3: A 401 HIS :FLIP no HD1:sc= -0.534 F(o=-2.2,f=-1.2) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.181 K(o=-1.2,f=-2.7) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.71 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -144:sc= -2.05 (180deg=-7.01!) USER MOD Single : A 399 SER OG : rot -47:sc= 0.411 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 7.618 1.211 -3.756 1.00 0.00 N ATOM 118 CA TYR A 383 6.600 0.168 -3.797 1.00 0.00 C ATOM 119 C TYR A 383 5.227 0.732 -3.447 1.00 0.00 C ATOM 120 O TYR A 383 5.081 1.491 -2.488 1.00 0.00 O ATOM 121 CB TYR A 383 6.960 -0.963 -2.832 1.00 0.00 C ATOM 122 CG TYR A 383 8.406 -1.396 -2.919 1.00 0.00 C ATOM 123 CD1 TYR A 383 8.865 -2.140 -3.999 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.314 -1.062 -1.921 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.185 -2.539 -4.083 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.636 -1.454 -1.997 1.00 0.00 C ATOM 127 CZ TYR A 383 11.067 -2.193 -3.080 1.00 0.00 C ATOM 128 OH TYR A 383 12.383 -2.587 -3.159 1.00 0.00 O ATOM 0 HA TYR A 383 6.562 -0.227 -4.812 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.747 -0.641 -1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.320 -1.821 -3.036 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.178 -2.411 -4.787 1.00 0.00 H new ATOM 0 HD2 TYR A 383 8.980 -0.486 -1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.525 -3.118 -4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.329 -1.184 -1.214 1.00 0.00 H new ATOM 0 HH TYR A 383 12.870 -2.261 -2.373 1.00 0.00 H new ATOM 138 N SER A 384 4.222 0.355 -4.231 1.00 0.00 N ATOM 139 CA SER A 384 2.860 0.825 -4.007 1.00 0.00 C ATOM 140 C SER A 384 1.847 -0.122 -4.644 1.00 0.00 C ATOM 141 O SER A 384 2.200 -0.962 -5.472 1.00 0.00 O ATOM 142 CB SER A 384 2.684 2.235 -4.574 1.00 0.00 C ATOM 143 OG SER A 384 3.419 2.396 -5.775 1.00 0.00 O ATOM 0 H SER A 384 4.325 -0.275 -5.027 1.00 0.00 H new ATOM 0 HA SER A 384 2.683 0.849 -2.932 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.627 2.426 -4.762 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.015 2.970 -3.840 1.00 0.00 H new ATOM 0 HG SER A 384 3.289 3.304 -6.119 1.00 0.00 H new ATOM 149 N CYS A 385 0.585 0.021 -4.252 1.00 0.00 N ATOM 150 CA CYS A 385 -0.481 -0.820 -4.782 1.00 0.00 C ATOM 151 C CYS A 385 -1.483 0.010 -5.579 1.00 0.00 C ATOM 152 O CYS A 385 -2.597 0.281 -5.132 1.00 0.00 O ATOM 153 CB CYS A 385 -1.197 -1.550 -3.645 1.00 0.00 C ATOM 154 SG CYS A 385 -2.244 -2.936 -4.194 1.00 0.00 S ATOM 0 H CYS A 385 0.276 0.712 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.032 -1.555 -5.450 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.452 -1.927 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.815 -0.835 -3.101 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.493 -2.649 -3.977 1.00 0.00 H new ATOM 159 N PRO A 386 -1.078 0.424 -6.789 1.00 0.00 N ATOM 160 CA PRO A 386 -1.926 1.229 -7.675 1.00 0.00 C ATOM 161 C PRO A 386 -3.102 0.433 -8.232 1.00 0.00 C ATOM 162 O PRO A 386 -4.022 0.999 -8.823 1.00 0.00 O ATOM 163 CB PRO A 386 -0.974 1.636 -8.802 1.00 0.00 C ATOM 164 CG PRO A 386 0.073 0.577 -8.815 1.00 0.00 C ATOM 165 CD PRO A 386 0.237 0.138 -7.386 1.00 0.00 C ATOM 0 HA PRO A 386 -2.376 2.073 -7.153 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.494 1.691 -9.759 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.540 2.619 -8.618 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.225 -0.259 -9.448 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.011 0.961 -9.215 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.488 -0.920 -7.317 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.034 0.688 -6.885 1.00 0.00 H new ATOM 173 N VAL A 387 -3.066 -0.881 -8.039 1.00 0.00 N ATOM 174 CA VAL A 387 -4.130 -1.754 -8.520 1.00 0.00 C ATOM 175 C VAL A 387 -5.451 -1.444 -7.827 1.00 0.00 C ATOM 176 O VAL A 387 -6.503 -1.393 -8.465 1.00 0.00 O ATOM 177 CB VAL A 387 -3.782 -3.238 -8.298 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.916 -4.130 -8.779 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.480 -3.591 -9.002 1.00 0.00 C ATOM 0 H VAL A 387 -2.311 -1.365 -7.553 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.232 -1.568 -9.589 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.648 -3.406 -7.229 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.652 -5.175 -8.614 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.825 -3.894 -8.226 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.085 -3.962 -9.843 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.249 -4.643 -8.835 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.583 -3.408 -10.072 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.673 -2.975 -8.605 1.00 0.00 H new ATOM 189 N CYS A 388 -5.391 -1.237 -6.516 1.00 0.00 N ATOM 190 CA CYS A 388 -6.582 -0.931 -5.733 1.00 0.00 C ATOM 191 C CYS A 388 -6.487 0.462 -5.119 1.00 0.00 C ATOM 192 O CYS A 388 -7.502 1.100 -4.839 1.00 0.00 O ATOM 193 CB CYS A 388 -6.775 -1.974 -4.631 1.00 0.00 C ATOM 194 SG CYS A 388 -5.557 -1.863 -3.281 1.00 0.00 S ATOM 0 H CYS A 388 -4.529 -1.276 -5.973 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.442 -0.956 -6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.776 -1.864 -4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.721 -2.969 -5.073 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.065 -3.042 -3.043 1.00 0.00 H new ATOM 199 N GLY A 389 -5.259 0.930 -4.913 1.00 0.00 N ATOM 200 CA GLY A 389 -5.054 2.245 -4.334 1.00 0.00 C ATOM 201 C GLY A 389 -4.620 2.178 -2.883 1.00 0.00 C ATOM 202 O GLY A 389 -5.420 2.410 -1.976 1.00 0.00 O ATOM 0 H GLY A 389 -4.403 0.422 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.300 2.779 -4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.978 2.819 -4.408 1.00 0.00 H new ATOM 206 N LEU A 390 -3.349 1.858 -2.662 1.00 0.00 N ATOM 207 CA LEU A 390 -2.810 1.759 -1.310 1.00 0.00 C ATOM 208 C LEU A 390 -1.286 1.683 -1.336 1.00 0.00 C ATOM 209 O LEU A 390 -0.710 0.784 -1.949 1.00 0.00 O ATOM 210 CB LEU A 390 -3.381 0.530 -0.600 1.00 0.00 C ATOM 211 CG LEU A 390 -3.301 0.540 0.927 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.504 1.257 1.519 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.207 -0.881 1.465 1.00 0.00 C ATOM 0 H LEU A 390 -2.673 1.663 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.102 2.655 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.427 0.422 -0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.856 -0.353 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.401 1.079 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.430 1.254 2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.528 2.286 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.418 0.746 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.151 -0.855 2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.089 -1.444 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.314 -1.362 1.067 1.00 0.00 H new ATOM 225 N ARG A 391 -0.640 2.631 -0.665 1.00 0.00 N ATOM 226 CA ARG A 391 0.816 2.671 -0.611 1.00 0.00 C ATOM 227 C ARG A 391 1.345 1.737 0.474 1.00 0.00 C ATOM 228 O ARG A 391 0.605 1.320 1.364 1.00 0.00 O ATOM 229 CB ARG A 391 1.299 4.099 -0.349 1.00 0.00 C ATOM 230 CG ARG A 391 1.223 5.001 -1.571 1.00 0.00 C ATOM 231 CD ARG A 391 1.165 6.468 -1.177 1.00 0.00 C ATOM 232 NE ARG A 391 0.658 7.306 -2.260 1.00 0.00 N ATOM 233 CZ ARG A 391 0.155 8.522 -2.076 1.00 0.00 C ATOM 234 NH1 ARG A 391 0.094 9.039 -0.856 1.00 0.00 N ATOM 235 NH2 ARG A 391 -0.286 9.223 -3.112 1.00 0.00 N ATOM 0 H ARG A 391 -1.102 3.381 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 391 1.200 2.336 -1.575 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.701 4.535 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.330 4.066 0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 391 2.091 4.828 -2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.341 4.746 -2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 391 0.527 6.583 -0.301 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.161 6.807 -0.893 1.00 0.00 H new ATOM 0 HE ARG A 391 0.692 6.937 -3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 391 0.434 8.503 -0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -0.292 9.973 -0.716 1.00 0.00 H new ATOM 0 HH21 ARG A 391 -0.239 8.829 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 391 -0.672 10.156 -2.969 1.00 0.00 H new ATOM 249 N PHE A 392 2.631 1.413 0.392 1.00 0.00 N ATOM 250 CA PHE A 392 3.260 0.527 1.365 1.00 0.00 C ATOM 251 C PHE A 392 4.697 0.957 1.643 1.00 0.00 C ATOM 252 O PHE A 392 5.248 1.811 0.948 1.00 0.00 O ATOM 253 CB PHE A 392 3.236 -0.918 0.861 1.00 0.00 C ATOM 254 CG PHE A 392 1.901 -1.586 1.019 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.877 -1.341 0.119 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.669 -2.461 2.069 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.353 -1.954 0.263 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.441 -3.077 2.218 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.571 -2.824 1.313 1.00 0.00 C ATOM 0 H PHE A 392 3.258 1.751 -0.338 1.00 0.00 H new ATOM 0 HA PHE A 392 2.695 0.590 2.295 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.518 -0.932 -0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.988 -1.495 1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 392 1.042 -0.663 -0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.457 -2.664 2.779 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.143 -1.753 -0.445 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.273 -3.756 3.041 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.531 -3.306 1.426 1.00 0.00 H new ATOM 269 N LYS A 393 5.299 0.360 2.666 1.00 0.00 N ATOM 270 CA LYS A 393 6.673 0.679 3.038 1.00 0.00 C ATOM 271 C LYS A 393 7.590 -0.517 2.808 1.00 0.00 C ATOM 272 O LYS A 393 8.707 -0.369 2.311 1.00 0.00 O ATOM 273 CB LYS A 393 6.738 1.111 4.505 1.00 0.00 C ATOM 274 CG LYS A 393 8.152 1.342 5.008 1.00 0.00 C ATOM 275 CD LYS A 393 8.156 1.962 6.396 1.00 0.00 C ATOM 276 CE LYS A 393 8.028 3.476 6.330 1.00 0.00 C ATOM 277 NZ LYS A 393 9.338 4.132 6.062 1.00 0.00 N ATOM 0 H LYS A 393 4.857 -0.348 3.253 1.00 0.00 H new ATOM 0 HA LYS A 393 7.013 1.501 2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.162 2.028 4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.262 0.348 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 393 8.691 0.395 5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 393 8.683 1.995 4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.333 1.551 6.982 1.00 0.00 H new ATOM 0 HD3 LYS A 393 9.079 1.696 6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 393 7.319 3.747 5.547 1.00 0.00 H new ATOM 0 HE3 LYS A 393 7.621 3.848 7.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 9.209 5.163 6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 10.007 3.894 6.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 9.714 3.797 5.152 1.00 0.00 H new ATOM 291 N ARG A 394 7.112 -1.703 3.172 1.00 0.00 N ATOM 292 CA ARG A 394 7.890 -2.924 3.004 1.00 0.00 C ATOM 293 C ARG A 394 7.740 -3.475 1.589 1.00 0.00 C ATOM 294 O ARG A 394 6.717 -3.268 0.936 1.00 0.00 O ATOM 295 CB ARG A 394 7.450 -3.978 4.023 1.00 0.00 C ATOM 296 CG ARG A 394 8.018 -3.754 5.415 1.00 0.00 C ATOM 297 CD ARG A 394 9.504 -4.069 5.468 1.00 0.00 C ATOM 298 NE ARG A 394 10.173 -3.374 6.565 1.00 0.00 N ATOM 299 CZ ARG A 394 10.135 -3.787 7.827 1.00 0.00 C ATOM 300 NH1 ARG A 394 9.466 -4.885 8.150 1.00 0.00 N ATOM 301 NH2 ARG A 394 10.769 -3.101 8.770 1.00 0.00 N ATOM 0 H ARG A 394 6.190 -1.844 3.585 1.00 0.00 H new ATOM 0 HA ARG A 394 8.940 -2.682 3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.362 -3.983 4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.755 -4.963 3.669 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.854 -2.719 5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.486 -4.381 6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.643 -5.144 5.582 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.968 -3.786 4.523 1.00 0.00 H new ATOM 0 HE ARG A 394 10.698 -2.526 6.350 1.00 0.00 H new ATOM 0 HH11 ARG A 394 8.978 -5.416 7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 394 9.439 -5.199 9.120 1.00 0.00 H new ATOM 0 HH21 ARG A 394 11.286 -2.256 8.526 1.00 0.00 H new ATOM 0 HH22 ARG A 394 10.739 -3.419 9.739 1.00 0.00 H new ATOM 315 N LYS A 395 8.766 -4.177 1.121 1.00 0.00 N ATOM 316 CA LYS A 395 8.749 -4.759 -0.216 1.00 0.00 C ATOM 317 C LYS A 395 8.147 -6.160 -0.192 1.00 0.00 C ATOM 318 O LYS A 395 7.569 -6.614 -1.180 1.00 0.00 O ATOM 319 CB LYS A 395 10.167 -4.812 -0.789 1.00 0.00 C ATOM 320 CG LYS A 395 10.249 -5.487 -2.147 1.00 0.00 C ATOM 321 CD LYS A 395 11.691 -5.716 -2.570 1.00 0.00 C ATOM 322 CE LYS A 395 11.827 -6.961 -3.434 1.00 0.00 C ATOM 323 NZ LYS A 395 13.207 -7.518 -3.390 1.00 0.00 N ATOM 0 H LYS A 395 9.621 -4.357 1.648 1.00 0.00 H new ATOM 0 HA LYS A 395 8.129 -4.127 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.554 -3.797 -0.873 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.813 -5.342 -0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.723 -6.441 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.744 -4.871 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.052 -4.848 -3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.320 -5.815 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 395 11.119 -7.717 -3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 395 11.566 -6.719 -4.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 13.259 -8.365 -3.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 13.880 -6.805 -3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 13.447 -7.773 -2.411 1.00 0.00 H new ATOM 337 N ASP A 396 8.283 -6.839 0.942 1.00 0.00 N ATOM 338 CA ASP A 396 7.749 -8.187 1.095 1.00 0.00 C ATOM 339 C ASP A 396 6.299 -8.147 1.567 1.00 0.00 C ATOM 340 O ASP A 396 5.526 -9.070 1.309 1.00 0.00 O ATOM 341 CB ASP A 396 8.599 -8.986 2.084 1.00 0.00 C ATOM 342 CG ASP A 396 10.065 -9.015 1.697 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.783 -8.044 2.016 1.00 0.00 O ATOM 344 OD2 ASP A 396 10.493 -10.009 1.075 1.00 0.00 O ATOM 0 H ASP A 396 8.759 -6.478 1.769 1.00 0.00 H new ATOM 0 HA ASP A 396 7.782 -8.677 0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.497 -8.552 3.079 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.221 -10.007 2.141 1.00 0.00 H new ATOM 349 N ARG A 397 5.938 -7.073 2.262 1.00 0.00 N ATOM 350 CA ARG A 397 4.582 -6.915 2.773 1.00 0.00 C ATOM 351 C ARG A 397 3.650 -6.384 1.687 1.00 0.00 C ATOM 352 O ARG A 397 2.467 -6.721 1.651 1.00 0.00 O ATOM 353 CB ARG A 397 4.574 -5.967 3.974 1.00 0.00 C ATOM 354 CG ARG A 397 3.312 -6.061 4.816 1.00 0.00 C ATOM 355 CD ARG A 397 3.424 -7.154 5.868 1.00 0.00 C ATOM 356 NE ARG A 397 2.274 -7.166 6.768 1.00 0.00 N ATOM 357 CZ ARG A 397 1.059 -7.561 6.403 1.00 0.00 C ATOM 358 NH1 ARG A 397 0.837 -7.973 5.163 1.00 0.00 N ATOM 359 NH2 ARG A 397 0.064 -7.544 7.280 1.00 0.00 N ATOM 0 H ARG A 397 6.565 -6.300 2.484 1.00 0.00 H new ATOM 0 HA ARG A 397 4.223 -7.895 3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.437 -6.184 4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.688 -4.943 3.619 1.00 0.00 H new ATOM 0 HG2 ARG A 397 3.126 -5.104 5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.457 -6.262 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 397 3.510 -8.123 5.376 1.00 0.00 H new ATOM 0 HD3 ARG A 397 4.336 -7.008 6.447 1.00 0.00 H new ATOM 0 HE ARG A 397 2.411 -6.854 7.729 1.00 0.00 H new ATOM 0 HH11 ARG A 397 1.600 -7.987 4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 397 -0.097 -8.276 4.886 1.00 0.00 H new ATOM 0 HH21 ARG A 397 0.231 -7.228 8.235 1.00 0.00 H new ATOM 0 HH22 ARG A 397 -0.869 -7.847 6.999 1.00 0.00 H new ATOM 373 N MET A 398 4.193 -5.553 0.803 1.00 0.00 N ATOM 374 CA MET A 398 3.411 -4.977 -0.284 1.00 0.00 C ATOM 375 C MET A 398 3.095 -6.028 -1.343 1.00 0.00 C ATOM 376 O MET A 398 2.065 -5.957 -2.013 1.00 0.00 O ATOM 377 CB MET A 398 4.165 -3.807 -0.919 1.00 0.00 C ATOM 378 CG MET A 398 5.502 -4.203 -1.526 1.00 0.00 C ATOM 379 SD MET A 398 5.374 -4.624 -3.274 1.00 0.00 S ATOM 380 CE MET A 398 7.103 -4.798 -3.708 1.00 0.00 C ATOM 0 H MET A 398 5.171 -5.264 0.818 1.00 0.00 H new ATOM 0 HA MET A 398 2.472 -4.612 0.132 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.541 -3.361 -1.694 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.331 -3.040 -0.163 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.209 -3.382 -1.405 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.906 -5.055 -0.980 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.263 -4.429 -4.721 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.713 -4.222 -3.012 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.387 -5.849 -3.656 1.00 0.00 H new ATOM 390 N SER A 399 3.987 -7.002 -1.488 1.00 0.00 N ATOM 391 CA SER A 399 3.805 -8.066 -2.468 1.00 0.00 C ATOM 392 C SER A 399 2.627 -8.959 -2.089 1.00 0.00 C ATOM 393 O SER A 399 1.752 -9.235 -2.910 1.00 0.00 O ATOM 394 CB SER A 399 5.078 -8.905 -2.585 1.00 0.00 C ATOM 395 OG SER A 399 5.352 -9.588 -1.374 1.00 0.00 O ATOM 0 H SER A 399 4.843 -7.076 -0.939 1.00 0.00 H new ATOM 0 HA SER A 399 3.593 -7.604 -3.432 1.00 0.00 H new ATOM 0 HB2 SER A 399 4.969 -9.625 -3.396 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.919 -8.261 -2.841 1.00 0.00 H new ATOM 0 HG SER A 399 5.268 -8.966 -0.621 1.00 0.00 H new ATOM 401 N TYR A 400 2.612 -9.408 -0.838 1.00 0.00 N ATOM 402 CA TYR A 400 1.544 -10.271 -0.349 1.00 0.00 C ATOM 403 C TYR A 400 0.181 -9.615 -0.543 1.00 0.00 C ATOM 404 O TYR A 400 -0.838 -10.296 -0.658 1.00 0.00 O ATOM 405 CB TYR A 400 1.761 -10.597 1.130 1.00 0.00 C ATOM 406 CG TYR A 400 0.882 -11.717 1.638 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.261 -13.046 1.488 1.00 0.00 C ATOM 408 CD2 TYR A 400 -0.326 -11.448 2.268 1.00 0.00 C ATOM 409 CE1 TYR A 400 0.461 -14.073 1.950 1.00 0.00 C ATOM 410 CE2 TYR A 400 -1.132 -12.469 2.735 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.734 -13.780 2.573 1.00 0.00 C ATOM 412 OH TYR A 400 -1.534 -14.800 3.035 1.00 0.00 O ATOM 0 H TYR A 400 3.327 -9.188 -0.145 1.00 0.00 H new ATOM 0 HA TYR A 400 1.566 -11.196 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.806 -10.868 1.284 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.573 -9.702 1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 400 2.197 -13.280 1.002 1.00 0.00 H new ATOM 0 HD2 TYR A 400 -0.641 -10.423 2.395 1.00 0.00 H new ATOM 0 HE1 TYR A 400 0.770 -15.100 1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -2.068 -12.242 3.224 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.338 -14.423 3.449 1.00 0.00 H new ATOM 422 N HIS A 401 0.171 -8.286 -0.578 1.00 0.00 N ATOM 423 CA HIS A 401 -1.067 -7.536 -0.760 1.00 0.00 C ATOM 424 C HIS A 401 -1.356 -7.316 -2.242 1.00 0.00 C ATOM 425 O HIS A 401 -2.385 -7.755 -2.756 1.00 0.00 O ATOM 426 CB HIS A 401 -0.982 -6.190 -0.039 1.00 0.00 C ATOM 427 CG HIS A 401 -2.164 -5.303 -0.286 1.00 0.00 C ATOM 428 ND1 HIS A 401 -2.286 -4.177 -1.026 1.00 0.00 N flip ATOM 429 CD2 HIS A 401 -3.407 -5.537 0.263 1.00 0.00 C flip ATOM 430 CE1 HIS A 401 -3.588 -3.755 -0.913 1.00 0.00 C flip ATOM 431 NE2 HIS A 401 -4.244 -4.593 -0.131 1.00 0.00 N flip ATOM 0 H HIS A 401 1.005 -7.707 -0.483 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.883 -8.118 -0.332 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.888 -6.366 1.033 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.077 -5.673 -0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -3.657 -6.362 0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -4.007 -2.880 -1.387 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -5.229 -4.524 0.125 1.00 0.00 H new ATOM 439 N VAL A 402 -0.443 -6.632 -2.923 1.00 0.00 N ATOM 440 CA VAL A 402 -0.600 -6.354 -4.346 1.00 0.00 C ATOM 441 C VAL A 402 -0.891 -7.630 -5.126 1.00 0.00 C ATOM 442 O VAL A 402 -1.686 -7.627 -6.067 1.00 0.00 O ATOM 443 CB VAL A 402 0.659 -5.684 -4.929 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.487 -5.430 -6.419 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.964 -4.390 -4.191 1.00 0.00 C ATOM 0 H VAL A 402 0.413 -6.260 -2.513 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.444 -5.671 -4.444 1.00 0.00 H new ATOM 0 HB VAL A 402 1.504 -6.359 -4.795 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.386 -4.956 -6.814 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.320 -6.377 -6.933 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.369 -4.775 -6.580 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.856 -3.930 -4.616 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.121 -3.706 -4.291 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.134 -4.604 -3.136 1.00 0.00 H new ATOM 455 N ARG A 403 -0.243 -8.721 -4.730 1.00 0.00 N ATOM 456 CA ARG A 403 -0.432 -10.005 -5.393 1.00 0.00 C ATOM 457 C ARG A 403 -1.837 -10.545 -5.142 1.00 0.00 C ATOM 458 O ARG A 403 -2.405 -11.242 -5.983 1.00 0.00 O ATOM 459 CB ARG A 403 0.608 -11.014 -4.903 1.00 0.00 C ATOM 460 CG ARG A 403 2.018 -10.718 -5.387 1.00 0.00 C ATOM 461 CD ARG A 403 2.258 -11.278 -6.780 1.00 0.00 C ATOM 462 NE ARG A 403 2.502 -12.718 -6.757 1.00 0.00 N ATOM 463 CZ ARG A 403 2.815 -13.427 -7.836 1.00 0.00 C ATOM 464 NH1 ARG A 403 2.923 -12.833 -9.016 1.00 0.00 N ATOM 465 NH2 ARG A 403 3.022 -14.734 -7.734 1.00 0.00 N ATOM 0 H ARG A 403 0.418 -8.741 -3.953 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.305 -9.854 -6.465 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.603 -11.029 -3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.320 -12.011 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.183 -9.641 -5.393 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.740 -11.147 -4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.393 -11.067 -7.409 1.00 0.00 H new ATOM 0 HD3 ARG A 403 3.112 -10.773 -7.232 1.00 0.00 H new ATOM 0 HE ARG A 403 2.428 -13.206 -5.864 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.766 -11.829 -9.098 1.00 0.00 H new ATOM 0 HH12 ARG A 403 3.163 -13.380 -9.842 1.00 0.00 H new ATOM 0 HH21 ARG A 403 2.941 -15.194 -6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 403 3.262 -15.278 -8.562 1.00 0.00 H new ATOM 479 N SER A 404 -2.392 -10.219 -3.979 1.00 0.00 N ATOM 480 CA SER A 404 -3.729 -10.674 -3.615 1.00 0.00 C ATOM 481 C SER A 404 -4.734 -10.343 -4.714 1.00 0.00 C ATOM 482 O SER A 404 -5.715 -11.061 -4.911 1.00 0.00 O ATOM 483 CB SER A 404 -4.168 -10.033 -2.297 1.00 0.00 C ATOM 484 OG SER A 404 -5.377 -10.605 -1.830 1.00 0.00 O ATOM 0 H SER A 404 -1.936 -9.641 -3.272 1.00 0.00 H new ATOM 0 HA SER A 404 -3.696 -11.756 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.387 -10.163 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.300 -8.960 -2.437 1.00 0.00 H new ATOM 0 HG SER A 404 -5.636 -10.180 -0.986 1.00 0.00 H new ATOM 490 N HIS A 405 -4.481 -9.251 -5.428 1.00 0.00 N ATOM 491 CA HIS A 405 -5.363 -8.823 -6.509 1.00 0.00 C ATOM 492 C HIS A 405 -5.166 -9.692 -7.747 1.00 0.00 C ATOM 493 O HIS A 405 -6.123 -10.013 -8.452 1.00 0.00 O ATOM 494 CB HIS A 405 -5.106 -7.356 -6.855 1.00 0.00 C ATOM 495 CG HIS A 405 -5.197 -6.438 -5.676 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.365 -6.228 -4.974 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.256 -5.673 -5.074 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.139 -5.372 -3.993 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.866 -5.021 -4.031 1.00 0.00 N ATOM 0 H HIS A 405 -3.673 -8.646 -5.278 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.393 -8.933 -6.170 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.115 -7.265 -7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.826 -7.038 -7.609 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.263 -6.665 -5.180 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.218 -5.591 -5.361 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.871 -5.019 -3.281 1.00 0.00 H new