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 -117:sc= -2.63! USER MOD Set 1.2: A 388 CYS SG : rot -132:sc= 0.995 USER MOD Set 1.3: A 401 HIS : no HE2:sc= -0.946 K(o=-2.8,f=-2.1) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.226 K(o=-2.8,f=-4.7) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.976 USER MOD Single : A 384 SER OG : rot 180:sc= -0.0942 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 -143:sc= -3.24 (180deg=-9.77!) 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 7.527 1.173 -3.811 1.00 0.00 N ATOM 118 CA TYR A 383 6.554 0.087 -3.808 1.00 0.00 C ATOM 119 C TYR A 383 5.160 0.604 -3.469 1.00 0.00 C ATOM 120 O TYR A 383 4.887 0.986 -2.331 1.00 0.00 O ATOM 121 CB TYR A 383 6.968 -0.993 -2.807 1.00 0.00 C ATOM 122 CG TYR A 383 8.430 -1.366 -2.888 1.00 0.00 C ATOM 123 CD1 TYR A 383 8.956 -1.947 -4.035 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.286 -1.139 -1.817 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.292 -2.291 -4.114 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.624 -1.478 -1.888 1.00 0.00 C ATOM 127 CZ TYR A 383 11.122 -2.054 -3.038 1.00 0.00 C ATOM 128 OH TYR A 383 12.453 -2.394 -3.112 1.00 0.00 O ATOM 0 HA TYR A 383 6.527 -0.345 -4.808 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.746 -0.645 -1.798 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.364 -1.885 -2.977 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.309 -2.133 -4.880 1.00 0.00 H new ATOM 0 HD2 TYR A 383 8.899 -0.690 -0.914 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.684 -2.743 -5.013 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.276 -1.293 -1.047 1.00 0.00 H new ATOM 0 HH TYR A 383 12.898 -2.160 -2.271 1.00 0.00 H new ATOM 138 N SER A 384 4.281 0.614 -4.465 1.00 0.00 N ATOM 139 CA SER A 384 2.914 1.087 -4.275 1.00 0.00 C ATOM 140 C SER A 384 1.910 0.092 -4.848 1.00 0.00 C ATOM 141 O SER A 384 2.260 -0.761 -5.663 1.00 0.00 O ATOM 142 CB SER A 384 2.729 2.454 -4.936 1.00 0.00 C ATOM 143 OG SER A 384 2.779 2.348 -6.349 1.00 0.00 O ATOM 0 H SER A 384 4.490 0.300 -5.413 1.00 0.00 H new ATOM 0 HA SER A 384 2.734 1.182 -3.204 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.773 2.881 -4.634 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.506 3.136 -4.592 1.00 0.00 H new ATOM 0 HG SER A 384 2.657 3.235 -6.748 1.00 0.00 H new ATOM 149 N CYS A 385 0.659 0.208 -4.414 1.00 0.00 N ATOM 150 CA CYS A 385 -0.398 -0.680 -4.882 1.00 0.00 C ATOM 151 C CYS A 385 -1.441 0.091 -5.686 1.00 0.00 C ATOM 152 O CYS A 385 -2.551 0.352 -5.222 1.00 0.00 O ATOM 153 CB CYS A 385 -1.067 -1.379 -3.697 1.00 0.00 C ATOM 154 SG CYS A 385 -2.131 -2.782 -4.164 1.00 0.00 S ATOM 0 H CYS A 385 0.353 0.909 -3.739 1.00 0.00 H new ATOM 0 HA CYS A 385 0.053 -1.430 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.294 -1.734 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.665 -0.650 -3.149 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.359 -2.528 -3.822 1.00 0.00 H new ATOM 159 N PRO A 386 -1.077 0.465 -6.922 1.00 0.00 N ATOM 160 CA PRO A 386 -1.966 1.210 -7.818 1.00 0.00 C ATOM 161 C PRO A 386 -3.134 0.364 -8.312 1.00 0.00 C ATOM 162 O PRO A 386 -4.070 0.877 -8.925 1.00 0.00 O ATOM 163 CB PRO A 386 -1.053 1.595 -8.985 1.00 0.00 C ATOM 164 CG PRO A 386 0.021 0.562 -8.981 1.00 0.00 C ATOM 165 CD PRO A 386 0.231 0.187 -7.540 1.00 0.00 C ATOM 0 HA PRO A 386 -2.425 2.063 -7.319 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.597 1.597 -9.930 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.641 2.595 -8.852 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.271 -0.306 -9.571 1.00 0.00 H new ATOM 0 HG3 PRO A 386 0.939 0.952 -9.420 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.511 -0.861 -7.434 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.025 0.777 -7.083 1.00 0.00 H new ATOM 173 N VAL A 387 -3.073 -0.936 -8.040 1.00 0.00 N ATOM 174 CA VAL A 387 -4.127 -1.854 -8.456 1.00 0.00 C ATOM 175 C VAL A 387 -5.439 -1.542 -7.745 1.00 0.00 C ATOM 176 O VAL A 387 -6.504 -1.524 -8.363 1.00 0.00 O ATOM 177 CB VAL A 387 -3.739 -3.318 -8.176 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.863 -4.256 -8.588 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.446 -3.673 -8.894 1.00 0.00 C ATOM 0 H VAL A 387 -2.305 -1.377 -7.534 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.258 -1.720 -9.530 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.576 -3.434 -7.105 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.571 -5.286 -8.383 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.764 -4.015 -8.023 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.061 -4.140 -9.654 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.187 -4.711 -8.685 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.578 -3.541 -9.968 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.645 -3.022 -8.544 1.00 0.00 H new ATOM 189 N CYS A 388 -5.356 -1.297 -6.442 1.00 0.00 N ATOM 190 CA CYS A 388 -6.536 -0.985 -5.645 1.00 0.00 C ATOM 191 C CYS A 388 -6.450 0.428 -5.074 1.00 0.00 C ATOM 192 O CYS A 388 -7.468 1.056 -4.789 1.00 0.00 O ATOM 193 CB CYS A 388 -6.691 -1.997 -4.508 1.00 0.00 C ATOM 194 SG CYS A 388 -5.458 -1.818 -3.179 1.00 0.00 S ATOM 0 H CYS A 388 -4.483 -1.309 -5.915 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.408 -1.042 -6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.688 -1.896 -4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.622 -3.004 -4.920 1.00 0.00 H new ATOM 0 HG CYS A 388 -4.958 -2.983 -2.892 1.00 0.00 H new ATOM 199 N GLY A 389 -5.226 0.921 -4.911 1.00 0.00 N ATOM 200 CA GLY A 389 -5.029 2.255 -4.376 1.00 0.00 C ATOM 201 C GLY A 389 -4.584 2.239 -2.927 1.00 0.00 C ATOM 202 O GLY A 389 -5.387 2.464 -2.021 1.00 0.00 O ATOM 0 H GLY A 389 -4.368 0.420 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.284 2.777 -4.976 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.958 2.818 -4.461 1.00 0.00 H new ATOM 206 N LEU A 390 -3.302 1.970 -2.706 1.00 0.00 N ATOM 207 CA LEU A 390 -2.752 1.923 -1.356 1.00 0.00 C ATOM 208 C LEU A 390 -1.228 1.876 -1.391 1.00 0.00 C ATOM 209 O LEU A 390 -0.638 1.128 -2.171 1.00 0.00 O ATOM 210 CB LEU A 390 -3.294 0.706 -0.605 1.00 0.00 C ATOM 211 CG LEU A 390 -3.206 0.765 0.921 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.464 1.388 1.505 1.00 0.00 C ATOM 213 CD2 LEU A 390 -2.980 -0.626 1.496 1.00 0.00 C ATOM 0 H LEU A 390 -2.624 1.781 -3.444 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.058 2.830 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.339 0.568 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.754 -0.177 -0.946 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.356 1.391 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.383 1.421 2.591 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.582 2.400 1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.331 0.789 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -2.920 -0.565 2.583 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -3.809 -1.275 1.214 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.049 -1.035 1.103 1.00 0.00 H new ATOM 225 N ARG A 391 -0.596 2.677 -0.539 1.00 0.00 N ATOM 226 CA ARG A 391 0.859 2.726 -0.472 1.00 0.00 C ATOM 227 C ARG A 391 1.389 1.741 0.567 1.00 0.00 C ATOM 228 O ARG A 391 0.636 1.239 1.402 1.00 0.00 O ATOM 229 CB ARG A 391 1.328 4.142 -0.133 1.00 0.00 C ATOM 230 CG ARG A 391 0.918 5.182 -1.163 1.00 0.00 C ATOM 231 CD ARG A 391 1.735 6.457 -1.023 1.00 0.00 C ATOM 232 NE ARG A 391 1.398 7.193 0.193 1.00 0.00 N ATOM 233 CZ ARG A 391 0.290 7.912 0.333 1.00 0.00 C ATOM 234 NH1 ARG A 391 -0.583 7.991 -0.661 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.054 8.553 1.471 1.00 0.00 N ATOM 0 H ARG A 391 -1.069 3.301 0.114 1.00 0.00 H new ATOM 0 HA ARG A 391 1.252 2.444 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.924 4.426 0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.414 4.143 -0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.048 4.774 -2.165 1.00 0.00 H new ATOM 0 HG3 ARG A 391 -0.141 5.413 -1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 391 2.796 6.208 -1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 391 1.565 7.094 -1.891 1.00 0.00 H new ATOM 0 HE ARG A 391 2.049 7.153 0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 391 -0.405 7.499 -1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -1.433 8.544 -0.551 1.00 0.00 H new ATOM 0 HH21 ARG A 391 0.724 8.494 2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 391 -0.797 9.105 1.578 1.00 0.00 H new ATOM 249 N PHE A 392 2.688 1.470 0.508 1.00 0.00 N ATOM 250 CA PHE A 392 3.319 0.544 1.442 1.00 0.00 C ATOM 251 C PHE A 392 4.766 0.945 1.712 1.00 0.00 C ATOM 252 O PHE A 392 5.366 1.701 0.947 1.00 0.00 O ATOM 253 CB PHE A 392 3.266 -0.883 0.893 1.00 0.00 C ATOM 254 CG PHE A 392 1.958 -1.575 1.146 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.900 -1.431 0.262 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.785 -2.370 2.267 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.306 -2.067 0.492 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.582 -3.009 2.502 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.465 -2.856 1.614 1.00 0.00 C ATOM 0 H PHE A 392 3.325 1.878 -0.176 1.00 0.00 H new ATOM 0 HA PHE A 392 2.769 0.584 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.453 -0.858 -0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.069 -1.467 1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 392 1.019 -0.815 -0.617 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.600 -2.492 2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.122 -1.947 -0.205 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.461 -3.627 3.379 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.406 -3.353 1.797 1.00 0.00 H new ATOM 269 N LYS A 393 5.322 0.433 2.805 1.00 0.00 N ATOM 270 CA LYS A 393 6.699 0.735 3.177 1.00 0.00 C ATOM 271 C LYS A 393 7.589 -0.492 3.010 1.00 0.00 C ATOM 272 O LYS A 393 8.756 -0.378 2.636 1.00 0.00 O ATOM 273 CB LYS A 393 6.761 1.230 4.624 1.00 0.00 C ATOM 274 CG LYS A 393 8.043 1.972 4.958 1.00 0.00 C ATOM 275 CD LYS A 393 7.916 2.746 6.259 1.00 0.00 C ATOM 276 CE LYS A 393 9.275 2.989 6.898 1.00 0.00 C ATOM 277 NZ LYS A 393 10.128 3.883 6.066 1.00 0.00 N ATOM 0 H LYS A 393 4.839 -0.194 3.449 1.00 0.00 H new ATOM 0 HA LYS A 393 7.064 1.520 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.912 1.887 4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.659 0.378 5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 393 8.866 1.262 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 393 8.289 2.658 4.148 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.426 3.701 6.069 1.00 0.00 H new ATOM 0 HD3 LYS A 393 7.281 2.194 6.952 1.00 0.00 H new ATOM 0 HE2 LYS A 393 9.138 3.432 7.884 1.00 0.00 H new ATOM 0 HE3 LYS A 393 9.783 2.036 7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 11.045 4.024 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 10.280 3.449 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 9.655 4.802 5.947 1.00 0.00 H new ATOM 291 N ARG A 394 7.030 -1.666 3.288 1.00 0.00 N ATOM 292 CA ARG A 394 7.774 -2.914 3.168 1.00 0.00 C ATOM 293 C ARG A 394 7.656 -3.484 1.758 1.00 0.00 C ATOM 294 O ARG A 394 6.659 -3.265 1.069 1.00 0.00 O ATOM 295 CB ARG A 394 7.265 -3.936 4.187 1.00 0.00 C ATOM 296 CG ARG A 394 7.760 -3.684 5.601 1.00 0.00 C ATOM 297 CD ARG A 394 9.229 -4.051 5.750 1.00 0.00 C ATOM 298 NE ARG A 394 9.408 -5.446 6.143 1.00 0.00 N ATOM 299 CZ ARG A 394 9.108 -5.914 7.349 1.00 0.00 C ATOM 300 NH1 ARG A 394 8.617 -5.103 8.276 1.00 0.00 N ATOM 301 NH2 ARG A 394 9.299 -7.197 7.630 1.00 0.00 N ATOM 0 H ARG A 394 6.065 -1.778 3.598 1.00 0.00 H new ATOM 0 HA ARG A 394 8.824 -2.702 3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.175 -3.926 4.185 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.575 -4.933 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.618 -2.634 5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.165 -4.266 6.305 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.745 -3.871 4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.691 -3.403 6.495 1.00 0.00 H new ATOM 0 HE ARG A 394 9.784 -6.097 5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 394 8.469 -4.116 8.064 1.00 0.00 H new ATOM 0 HH12 ARG A 394 8.388 -5.466 9.201 1.00 0.00 H new ATOM 0 HH21 ARG A 394 9.676 -7.824 6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 394 9.068 -7.556 8.556 1.00 0.00 H new ATOM 315 N LYS A 395 8.681 -4.214 1.333 1.00 0.00 N ATOM 316 CA LYS A 395 8.694 -4.816 0.005 1.00 0.00 C ATOM 317 C LYS A 395 8.061 -6.204 0.031 1.00 0.00 C ATOM 318 O LYS A 395 7.508 -6.663 -0.969 1.00 0.00 O ATOM 319 CB LYS A 395 10.128 -4.908 -0.522 1.00 0.00 C ATOM 320 CG LYS A 395 10.219 -5.403 -1.955 1.00 0.00 C ATOM 321 CD LYS A 395 11.512 -6.162 -2.203 1.00 0.00 C ATOM 322 CE LYS A 395 12.676 -5.214 -2.449 1.00 0.00 C ATOM 323 NZ LYS A 395 13.972 -5.941 -2.543 1.00 0.00 N ATOM 0 H LYS A 395 9.515 -4.403 1.889 1.00 0.00 H new ATOM 0 HA LYS A 395 8.109 -4.181 -0.660 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.594 -3.925 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.700 -5.576 0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.369 -6.050 -2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 395 10.157 -4.556 -2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.733 -6.796 -1.345 1.00 0.00 H new ATOM 0 HD3 LYS A 395 11.390 -6.820 -3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 395 12.503 -4.658 -3.371 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.727 -4.484 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 14.740 -5.261 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 14.149 -6.451 -1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 13.933 -6.620 -3.330 1.00 0.00 H new ATOM 337 N ASP A 396 8.145 -6.866 1.179 1.00 0.00 N ATOM 338 CA ASP A 396 7.577 -8.200 1.335 1.00 0.00 C ATOM 339 C ASP A 396 6.097 -8.123 1.697 1.00 0.00 C ATOM 340 O ASP A 396 5.330 -9.042 1.412 1.00 0.00 O ATOM 341 CB ASP A 396 8.337 -8.978 2.411 1.00 0.00 C ATOM 342 CG ASP A 396 8.253 -10.479 2.208 1.00 0.00 C ATOM 343 OD1 ASP A 396 7.150 -11.038 2.376 1.00 0.00 O ATOM 344 OD2 ASP A 396 9.291 -11.093 1.883 1.00 0.00 O ATOM 0 H ASP A 396 8.601 -6.501 2.015 1.00 0.00 H new ATOM 0 HA ASP A 396 7.673 -8.722 0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 396 9.383 -8.672 2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 396 7.935 -8.724 3.392 1.00 0.00 H new ATOM 349 N ARG A 397 5.704 -7.020 2.326 1.00 0.00 N ATOM 350 CA ARG A 397 4.317 -6.823 2.729 1.00 0.00 C ATOM 351 C ARG A 397 3.478 -6.318 1.559 1.00 0.00 C ATOM 352 O ARG A 397 2.303 -6.662 1.431 1.00 0.00 O ATOM 353 CB ARG A 397 4.237 -5.834 3.893 1.00 0.00 C ATOM 354 CG ARG A 397 2.868 -5.778 4.552 1.00 0.00 C ATOM 355 CD ARG A 397 2.978 -5.504 6.043 1.00 0.00 C ATOM 356 NE ARG A 397 3.120 -4.079 6.329 1.00 0.00 N ATOM 357 CZ ARG A 397 2.114 -3.213 6.267 1.00 0.00 C ATOM 358 NH1 ARG A 397 0.900 -3.626 5.930 1.00 0.00 N ATOM 359 NH2 ARG A 397 2.322 -1.932 6.541 1.00 0.00 N ATOM 0 H ARG A 397 6.327 -6.249 2.567 1.00 0.00 H new ATOM 0 HA ARG A 397 3.918 -7.785 3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.981 -6.107 4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.498 -4.839 3.532 1.00 0.00 H new ATOM 0 HG2 ARG A 397 2.268 -4.999 4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.347 -6.722 4.392 1.00 0.00 H new ATOM 0 HD2 ARG A 397 2.092 -5.889 6.548 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.835 -6.042 6.448 1.00 0.00 H new ATOM 0 HE ARG A 397 4.042 -3.729 6.591 1.00 0.00 H new ATOM 0 HH11 ARG A 397 0.737 -4.610 5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 397 0.129 -2.960 5.883 1.00 0.00 H new ATOM 0 HH21 ARG A 397 3.255 -1.611 6.800 1.00 0.00 H new ATOM 0 HH22 ARG A 397 1.549 -1.268 6.493 1.00 0.00 H new ATOM 373 N MET A 398 4.089 -5.500 0.709 1.00 0.00 N ATOM 374 CA MET A 398 3.398 -4.948 -0.450 1.00 0.00 C ATOM 375 C MET A 398 3.194 -6.015 -1.521 1.00 0.00 C ATOM 376 O MET A 398 2.232 -5.963 -2.287 1.00 0.00 O ATOM 377 CB MET A 398 4.188 -3.773 -1.030 1.00 0.00 C ATOM 378 CG MET A 398 5.592 -4.146 -1.479 1.00 0.00 C ATOM 379 SD MET A 398 5.663 -4.611 -3.220 1.00 0.00 S ATOM 380 CE MET A 398 7.434 -4.704 -3.473 1.00 0.00 C ATOM 0 H MET A 398 5.061 -5.205 0.801 1.00 0.00 H new ATOM 0 HA MET A 398 2.420 -4.594 -0.123 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.641 -3.362 -1.879 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.253 -2.984 -0.280 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.261 -3.304 -1.304 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.956 -4.974 -0.871 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.679 -4.333 -4.468 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.941 -4.096 -2.724 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.761 -5.740 -3.382 1.00 0.00 H new ATOM 390 N SER A 399 4.104 -6.982 -1.567 1.00 0.00 N ATOM 391 CA SER A 399 4.026 -8.060 -2.547 1.00 0.00 C ATOM 392 C SER A 399 2.830 -8.964 -2.264 1.00 0.00 C ATOM 393 O SER A 399 1.951 -9.132 -3.110 1.00 0.00 O ATOM 394 CB SER A 399 5.316 -8.883 -2.536 1.00 0.00 C ATOM 395 OG SER A 399 5.188 -10.042 -3.341 1.00 0.00 O ATOM 0 H SER A 399 4.904 -7.042 -0.937 1.00 0.00 H new ATOM 0 HA SER A 399 3.898 -7.613 -3.533 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.143 -8.273 -2.900 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.558 -9.172 -1.513 1.00 0.00 H new ATOM 0 HG SER A 399 6.026 -10.550 -3.319 1.00 0.00 H new ATOM 401 N TYR A 400 2.804 -9.544 -1.070 1.00 0.00 N ATOM 402 CA TYR A 400 1.718 -10.434 -0.675 1.00 0.00 C ATOM 403 C TYR A 400 0.366 -9.745 -0.829 1.00 0.00 C ATOM 404 O TYR A 400 -0.657 -10.398 -1.034 1.00 0.00 O ATOM 405 CB TYR A 400 1.907 -10.894 0.771 1.00 0.00 C ATOM 406 CG TYR A 400 0.766 -11.737 1.293 1.00 0.00 C ATOM 407 CD1 TYR A 400 0.651 -13.077 0.944 1.00 0.00 C ATOM 408 CD2 TYR A 400 -0.197 -11.194 2.134 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.391 -13.852 1.417 1.00 0.00 C ATOM 410 CE2 TYR A 400 -1.241 -11.961 2.613 1.00 0.00 C ATOM 411 CZ TYR A 400 -1.334 -13.289 2.252 1.00 0.00 C ATOM 412 OH TYR A 400 -2.373 -14.057 2.726 1.00 0.00 O ATOM 0 H TYR A 400 3.523 -9.414 -0.358 1.00 0.00 H new ATOM 0 HA TYR A 400 1.739 -11.304 -1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.832 -11.465 0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 400 2.022 -10.018 1.410 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.389 -13.521 0.292 1.00 0.00 H new ATOM 0 HD2 TYR A 400 -0.128 -10.154 2.418 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -0.467 -14.892 1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.981 -11.523 3.267 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.948 -13.510 3.302 1.00 0.00 H new ATOM 422 N HIS A 401 0.370 -8.419 -0.729 1.00 0.00 N ATOM 423 CA HIS A 401 -0.855 -7.639 -0.858 1.00 0.00 C ATOM 424 C HIS A 401 -1.197 -7.403 -2.326 1.00 0.00 C ATOM 425 O HIS A 401 -2.216 -7.885 -2.822 1.00 0.00 O ATOM 426 CB HIS A 401 -0.711 -6.300 -0.134 1.00 0.00 C ATOM 427 CG HIS A 401 -1.871 -5.376 -0.345 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.093 -5.550 0.270 1.00 0.00 N ATOM 429 CD2 HIS A 401 -1.990 -4.265 -1.109 1.00 0.00 C ATOM 430 CE1 HIS A 401 -3.914 -4.586 -0.107 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.269 -3.792 -0.943 1.00 0.00 N ATOM 0 H HIS A 401 1.208 -7.863 -0.559 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.667 -8.205 -0.401 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.594 -6.485 0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 401 0.201 -5.809 -0.474 1.00 0.00 H new ATOM 0 HD1 HIS A 401 -3.326 -6.305 0.915 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.222 -3.831 -1.733 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -4.938 -4.467 0.214 1.00 0.00 H new ATOM 439 N VAL A 402 -0.340 -6.658 -3.016 1.00 0.00 N ATOM 440 CA VAL A 402 -0.551 -6.358 -4.427 1.00 0.00 C ATOM 441 C VAL A 402 -0.791 -7.632 -5.229 1.00 0.00 C ATOM 442 O VAL A 402 -1.491 -7.617 -6.242 1.00 0.00 O ATOM 443 CB VAL A 402 0.652 -5.606 -5.027 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.426 -5.332 -6.506 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.902 -4.311 -4.268 1.00 0.00 C ATOM 0 H VAL A 402 0.508 -6.251 -2.621 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.434 -5.722 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 402 1.537 -6.234 -4.930 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.286 -4.800 -6.913 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.299 -6.276 -7.036 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.469 -4.723 -6.631 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.755 -3.792 -4.705 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.019 -3.675 -4.332 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.111 -4.537 -3.222 1.00 0.00 H new ATOM 455 N ARG A 403 -0.207 -8.734 -4.769 1.00 0.00 N ATOM 456 CA ARG A 403 -0.357 -10.017 -5.445 1.00 0.00 C ATOM 457 C ARG A 403 -1.723 -10.629 -5.151 1.00 0.00 C ATOM 458 O ARG A 403 -2.320 -11.280 -6.009 1.00 0.00 O ATOM 459 CB ARG A 403 0.750 -10.979 -5.009 1.00 0.00 C ATOM 460 CG ARG A 403 2.115 -10.638 -5.584 1.00 0.00 C ATOM 461 CD ARG A 403 2.244 -11.105 -7.026 1.00 0.00 C ATOM 462 NE ARG A 403 3.639 -11.214 -7.442 1.00 0.00 N ATOM 463 CZ ARG A 403 4.414 -12.254 -7.153 1.00 0.00 C ATOM 464 NH1 ARG A 403 3.931 -13.268 -6.449 1.00 0.00 N ATOM 465 NH2 ARG A 403 5.674 -12.280 -7.568 1.00 0.00 N ATOM 0 H ARG A 403 0.374 -8.764 -3.931 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.278 -9.846 -6.519 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.813 -10.978 -3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.480 -11.991 -5.311 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.274 -9.561 -5.534 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.893 -11.103 -4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.755 -12.073 -7.139 1.00 0.00 H new ATOM 0 HD3 ARG A 403 1.724 -10.407 -7.681 1.00 0.00 H new ATOM 0 HE ARG A 403 4.041 -10.450 -7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.963 -13.251 -6.128 1.00 0.00 H new ATOM 0 HH12 ARG A 403 4.527 -14.065 -6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 403 6.049 -11.501 -8.110 1.00 0.00 H new ATOM 0 HH22 ARG A 403 6.268 -13.079 -7.345 1.00 0.00 H new ATOM 479 N SER A 404 -2.212 -10.417 -3.933 1.00 0.00 N ATOM 480 CA SER A 404 -3.506 -10.952 -3.525 1.00 0.00 C ATOM 481 C SER A 404 -4.593 -10.565 -4.523 1.00 0.00 C ATOM 482 O SER A 404 -5.572 -11.289 -4.703 1.00 0.00 O ATOM 483 CB SER A 404 -3.874 -10.444 -2.130 1.00 0.00 C ATOM 484 OG SER A 404 -5.010 -11.122 -1.623 1.00 0.00 O ATOM 0 H SER A 404 -1.732 -9.879 -3.212 1.00 0.00 H new ATOM 0 HA SER A 404 -3.431 -12.039 -3.500 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.031 -10.585 -1.454 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.074 -9.373 -2.171 1.00 0.00 H new ATOM 0 HG SER A 404 -5.223 -10.780 -0.730 1.00 0.00 H new ATOM 490 N HIS A 405 -4.413 -9.417 -5.168 1.00 0.00 N ATOM 491 CA HIS A 405 -5.378 -8.932 -6.149 1.00 0.00 C ATOM 492 C HIS A 405 -5.440 -9.863 -7.356 1.00 0.00 C ATOM 493 O HIS A 405 -6.435 -10.555 -7.569 1.00 0.00 O ATOM 494 CB HIS A 405 -5.013 -7.517 -6.599 1.00 0.00 C ATOM 495 CG HIS A 405 -5.050 -6.509 -5.492 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.139 -6.340 -4.664 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.122 -5.615 -5.079 1.00 0.00 C ATOM 498 CE1 HIS A 405 -5.880 -5.384 -3.789 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.662 -4.928 -4.019 1.00 0.00 N ATOM 0 H HIS A 405 -3.609 -8.805 -5.029 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.360 -8.912 -5.677 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.014 -7.529 -7.035 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.700 -7.206 -7.386 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.009 -6.870 -4.718 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.140 -5.469 -5.504 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.550 -5.035 -3.017 1.00 0.00 H new