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= 0.349 USER MOD Set 1.2: A 388 CYS SG : rot -130:sc= 1.02 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -1.18 K(o=-0.43,f=0.51) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.608 K(o=-0.43,f=-1.9) 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+ 160:sc= -0.198 (180deg=-0.773) USER MOD Single : A 398 MET CE :methyl -122:sc= -2.23 (180deg=-8.92!) 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 7.249 1.003 -3.924 1.00 0.00 N ATOM 118 CA TYR A 383 6.497 -0.210 -3.628 1.00 0.00 C ATOM 119 C TYR A 383 5.098 0.127 -3.120 1.00 0.00 C ATOM 120 O TYR A 383 4.844 0.119 -1.916 1.00 0.00 O ATOM 121 CB TYR A 383 7.238 -1.055 -2.590 1.00 0.00 C ATOM 122 CG TYR A 383 8.717 -1.200 -2.872 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.166 -1.673 -4.099 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.664 -0.866 -1.912 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.516 -1.809 -4.362 1.00 0.00 C ATOM 126 CE2 TYR A 383 11.015 -0.997 -2.167 1.00 0.00 C ATOM 127 CZ TYR A 383 11.436 -1.469 -3.392 1.00 0.00 C ATOM 128 OH TYR A 383 12.782 -1.602 -3.649 1.00 0.00 O ATOM 0 HA TYR A 383 6.402 -0.782 -4.551 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.107 -0.605 -1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.785 -2.046 -2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.448 -1.939 -4.860 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.338 -0.498 -0.950 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.848 -2.179 -5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.738 -0.731 -1.410 1.00 0.00 H new ATOM 0 HH TYR A 383 13.295 -1.319 -2.863 1.00 0.00 H new ATOM 138 N SER A 384 4.194 0.422 -4.049 1.00 0.00 N ATOM 139 CA SER A 384 2.821 0.765 -3.697 1.00 0.00 C ATOM 140 C SER A 384 1.833 -0.159 -4.401 1.00 0.00 C ATOM 141 O SER A 384 2.216 -0.970 -5.246 1.00 0.00 O ATOM 142 CB SER A 384 2.527 2.221 -4.065 1.00 0.00 C ATOM 143 OG SER A 384 2.996 2.523 -5.367 1.00 0.00 O ATOM 0 H SER A 384 4.388 0.430 -5.050 1.00 0.00 H new ATOM 0 HA SER A 384 2.705 0.639 -2.621 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.454 2.403 -4.010 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.000 2.885 -3.342 1.00 0.00 H new ATOM 0 HG SER A 384 2.794 3.458 -5.579 1.00 0.00 H new ATOM 149 N CYS A 385 0.558 -0.032 -4.048 1.00 0.00 N ATOM 150 CA CYS A 385 -0.487 -0.855 -4.644 1.00 0.00 C ATOM 151 C CYS A 385 -1.437 -0.004 -5.483 1.00 0.00 C ATOM 152 O CYS A 385 -2.568 0.281 -5.087 1.00 0.00 O ATOM 153 CB CYS A 385 -1.270 -1.590 -3.554 1.00 0.00 C ATOM 154 SG CYS A 385 -2.354 -2.913 -4.182 1.00 0.00 S ATOM 0 H CYS A 385 0.224 0.634 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.011 -1.587 -5.296 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.565 -2.020 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.876 -0.868 -3.007 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.596 -2.601 -3.956 1.00 0.00 H new ATOM 159 N PRO A 386 -0.969 0.411 -6.669 1.00 0.00 N ATOM 160 CA PRO A 386 -1.760 1.233 -7.588 1.00 0.00 C ATOM 161 C PRO A 386 -2.920 0.460 -8.207 1.00 0.00 C ATOM 162 O PRO A 386 -3.777 1.037 -8.876 1.00 0.00 O ATOM 163 CB PRO A 386 -0.749 1.633 -8.666 1.00 0.00 C ATOM 164 CG PRO A 386 0.281 0.558 -8.636 1.00 0.00 C ATOM 165 CD PRO A 386 0.369 0.108 -7.204 1.00 0.00 C ATOM 0 HA PRO A 386 -2.222 2.080 -7.081 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.221 1.702 -9.646 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.310 2.608 -8.455 1.00 0.00 H new ATOM 0 HG2 PRO A 386 0.001 -0.269 -9.288 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.243 0.930 -8.988 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.600 -0.955 -7.130 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.149 0.642 -6.662 1.00 0.00 H new ATOM 173 N VAL A 387 -2.941 -0.849 -7.977 1.00 0.00 N ATOM 174 CA VAL A 387 -3.997 -1.702 -8.510 1.00 0.00 C ATOM 175 C VAL A 387 -5.342 -1.375 -7.872 1.00 0.00 C ATOM 176 O VAL A 387 -6.362 -1.287 -8.556 1.00 0.00 O ATOM 177 CB VAL A 387 -3.683 -3.192 -8.284 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.809 -4.063 -8.819 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.358 -3.562 -8.934 1.00 0.00 C ATOM 0 H VAL A 387 -2.239 -1.342 -7.425 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.049 -1.508 -9.581 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.598 -3.368 -7.212 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.569 -5.113 -8.650 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.737 -3.816 -8.303 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -4.930 -3.886 -9.888 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.152 -4.619 -8.764 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.412 -3.371 -10.006 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.559 -2.962 -8.498 1.00 0.00 H new ATOM 189 N CYS A 388 -5.338 -1.194 -6.555 1.00 0.00 N ATOM 190 CA CYS A 388 -6.557 -0.876 -5.822 1.00 0.00 C ATOM 191 C CYS A 388 -6.460 0.504 -5.178 1.00 0.00 C ATOM 192 O CYS A 388 -7.473 1.155 -4.926 1.00 0.00 O ATOM 193 CB CYS A 388 -6.823 -1.934 -4.750 1.00 0.00 C ATOM 194 SG CYS A 388 -5.686 -1.854 -3.329 1.00 0.00 S ATOM 0 H CYS A 388 -4.503 -1.262 -5.974 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.386 -0.870 -6.530 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.846 -1.822 -4.390 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.751 -2.922 -5.204 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.207 -3.038 -3.090 1.00 0.00 H new ATOM 199 N GLY A 389 -5.233 0.944 -4.915 1.00 0.00 N ATOM 200 CA GLY A 389 -5.027 2.243 -4.303 1.00 0.00 C ATOM 201 C GLY A 389 -4.613 2.140 -2.848 1.00 0.00 C ATOM 202 O GLY A 389 -5.427 2.351 -1.947 1.00 0.00 O ATOM 0 H GLY A 389 -4.379 0.424 -5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.261 2.785 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.946 2.825 -4.376 1.00 0.00 H new ATOM 206 N LEU A 390 -3.347 1.812 -2.616 1.00 0.00 N ATOM 207 CA LEU A 390 -2.827 1.679 -1.260 1.00 0.00 C ATOM 208 C LEU A 390 -1.304 1.597 -1.266 1.00 0.00 C ATOM 209 O LEU A 390 -0.728 0.599 -1.701 1.00 0.00 O ATOM 210 CB LEU A 390 -3.414 0.437 -0.587 1.00 0.00 C ATOM 211 CG LEU A 390 -3.356 0.410 0.940 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.449 1.288 1.531 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.480 -1.017 1.454 1.00 0.00 C ATOM 0 H LEU A 390 -2.661 1.633 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.122 2.564 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.456 0.341 -0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.889 -0.440 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.390 0.805 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.392 1.257 2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.315 2.315 1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.424 0.923 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.437 -1.016 2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.431 -1.439 1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.662 -1.619 1.059 1.00 0.00 H new ATOM 225 N ARG A 391 -0.657 2.651 -0.779 1.00 0.00 N ATOM 226 CA ARG A 391 0.799 2.697 -0.728 1.00 0.00 C ATOM 227 C ARG A 391 1.339 1.704 0.297 1.00 0.00 C ATOM 228 O ARG A 391 0.599 1.212 1.149 1.00 0.00 O ATOM 229 CB ARG A 391 1.273 4.110 -0.383 1.00 0.00 C ATOM 230 CG ARG A 391 1.288 5.055 -1.574 1.00 0.00 C ATOM 231 CD ARG A 391 1.889 6.403 -1.208 1.00 0.00 C ATOM 232 NE ARG A 391 0.885 7.327 -0.689 1.00 0.00 N ATOM 233 CZ ARG A 391 1.145 8.590 -0.366 1.00 0.00 C ATOM 234 NH1 ARG A 391 2.371 9.075 -0.510 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.178 9.369 0.100 1.00 0.00 N ATOM 0 H ARG A 391 -1.118 3.484 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 391 1.181 2.422 -1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.625 4.523 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.277 4.055 0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.861 4.609 -2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.271 5.196 -1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 391 2.671 6.261 -0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.363 6.839 -2.087 1.00 0.00 H new ATOM 0 HE ARG A 391 -0.068 6.985 -0.568 1.00 0.00 H new ATOM 0 HH11 ARG A 391 3.116 8.479 -0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 391 2.568 10.044 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 391 -0.766 8.999 0.211 1.00 0.00 H new ATOM 0 HH22 ARG A 391 0.378 10.338 0.348 1.00 0.00 H new ATOM 249 N PHE A 392 2.632 1.414 0.207 1.00 0.00 N ATOM 250 CA PHE A 392 3.271 0.478 1.126 1.00 0.00 C ATOM 251 C PHE A 392 4.746 0.821 1.313 1.00 0.00 C ATOM 252 O PHE A 392 5.429 1.215 0.367 1.00 0.00 O ATOM 253 CB PHE A 392 3.131 -0.955 0.607 1.00 0.00 C ATOM 254 CG PHE A 392 1.775 -1.551 0.852 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.762 -1.408 -0.083 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.513 -2.255 2.016 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.488 -1.956 0.141 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.266 -2.805 2.244 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.736 -2.656 1.305 1.00 0.00 C ATOM 0 H PHE A 392 3.258 1.813 -0.492 1.00 0.00 H new ATOM 0 HA PHE A 392 2.772 0.558 2.092 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.336 -0.967 -0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.886 -1.581 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.951 -0.863 -0.996 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.292 -2.375 2.754 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.270 -1.836 -0.594 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.075 -3.351 3.156 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.711 -3.086 1.481 1.00 0.00 H new ATOM 269 N LYS A 393 5.231 0.669 2.541 1.00 0.00 N ATOM 270 CA LYS A 393 6.625 0.962 2.855 1.00 0.00 C ATOM 271 C LYS A 393 7.489 -0.287 2.710 1.00 0.00 C ATOM 272 O LYS A 393 8.644 -0.209 2.292 1.00 0.00 O ATOM 273 CB LYS A 393 6.743 1.515 4.277 1.00 0.00 C ATOM 274 CG LYS A 393 8.109 2.101 4.590 1.00 0.00 C ATOM 275 CD LYS A 393 8.047 3.067 5.761 1.00 0.00 C ATOM 276 CE LYS A 393 9.397 3.717 6.020 1.00 0.00 C ATOM 277 NZ LYS A 393 9.592 4.939 5.191 1.00 0.00 N ATOM 0 H LYS A 393 4.679 0.345 3.335 1.00 0.00 H new ATOM 0 HA LYS A 393 6.981 1.713 2.149 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.985 2.284 4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.528 0.717 4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 393 8.808 1.296 4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 393 8.494 2.618 3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.304 3.838 5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 393 7.720 2.536 6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 393 9.478 3.977 7.075 1.00 0.00 H new ATOM 0 HE3 LYS A 393 10.191 3.002 5.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 10.524 5.353 5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 9.540 4.687 4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 8.849 5.632 5.414 1.00 0.00 H new ATOM 291 N ARG A 394 6.921 -1.437 3.057 1.00 0.00 N ATOM 292 CA ARG A 394 7.640 -2.702 2.965 1.00 0.00 C ATOM 293 C ARG A 394 7.580 -3.260 1.546 1.00 0.00 C ATOM 294 O ARG A 394 6.564 -3.136 0.861 1.00 0.00 O ATOM 295 CB ARG A 394 7.055 -3.718 3.948 1.00 0.00 C ATOM 296 CG ARG A 394 7.538 -3.530 5.377 1.00 0.00 C ATOM 297 CD ARG A 394 6.614 -4.215 6.372 1.00 0.00 C ATOM 298 NE ARG A 394 7.011 -5.597 6.626 1.00 0.00 N ATOM 299 CZ ARG A 394 6.523 -6.331 7.619 1.00 0.00 C ATOM 300 NH1 ARG A 394 5.624 -5.818 8.448 1.00 0.00 N ATOM 301 NH2 ARG A 394 6.935 -7.582 7.786 1.00 0.00 N ATOM 0 H ARG A 394 5.965 -1.519 3.404 1.00 0.00 H new ATOM 0 HA ARG A 394 8.683 -2.517 3.221 1.00 0.00 H new ATOM 0 HB2 ARG A 394 5.968 -3.645 3.928 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.313 -4.723 3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.546 -3.933 5.478 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.596 -2.466 5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 394 6.615 -3.659 7.310 1.00 0.00 H new ATOM 0 HD3 ARG A 394 5.593 -4.195 5.991 1.00 0.00 H new ATOM 0 HE ARG A 394 7.701 -6.022 6.007 1.00 0.00 H new ATOM 0 HH11 ARG A 394 5.305 -4.857 8.324 1.00 0.00 H new ATOM 0 HH12 ARG A 394 5.251 -6.384 9.210 1.00 0.00 H new ATOM 0 HH21 ARG A 394 7.627 -7.980 7.151 1.00 0.00 H new ATOM 0 HH22 ARG A 394 6.560 -8.145 8.549 1.00 0.00 H new ATOM 315 N LYS A 395 8.675 -3.873 1.110 1.00 0.00 N ATOM 316 CA LYS A 395 8.749 -4.451 -0.227 1.00 0.00 C ATOM 317 C LYS A 395 8.263 -5.897 -0.222 1.00 0.00 C ATOM 318 O LYS A 395 7.799 -6.409 -1.240 1.00 0.00 O ATOM 319 CB LYS A 395 10.183 -4.385 -0.755 1.00 0.00 C ATOM 320 CG LYS A 395 10.389 -5.144 -2.054 1.00 0.00 C ATOM 321 CD LYS A 395 10.878 -6.561 -1.801 1.00 0.00 C ATOM 322 CE LYS A 395 12.397 -6.628 -1.766 1.00 0.00 C ATOM 323 NZ LYS A 395 12.939 -6.233 -0.437 1.00 0.00 N ATOM 0 H LYS A 395 9.525 -3.983 1.664 1.00 0.00 H new ATOM 0 HA LYS A 395 8.100 -3.871 -0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.458 -3.341 -0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.858 -4.786 0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.452 -5.175 -2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 395 11.111 -4.614 -2.675 1.00 0.00 H new ATOM 0 HD2 LYS A 395 10.475 -6.923 -0.855 1.00 0.00 H new ATOM 0 HD3 LYS A 395 10.501 -7.222 -2.582 1.00 0.00 H new ATOM 0 HE2 LYS A 395 12.721 -7.641 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.807 -5.973 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 13.906 -6.602 -0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 12.954 -5.196 -0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 12.336 -6.625 0.314 1.00 0.00 H new ATOM 337 N ASP A 396 8.372 -6.549 0.931 1.00 0.00 N ATOM 338 CA ASP A 396 7.942 -7.936 1.068 1.00 0.00 C ATOM 339 C ASP A 396 6.444 -8.015 1.344 1.00 0.00 C ATOM 340 O ASP A 396 5.726 -8.790 0.711 1.00 0.00 O ATOM 341 CB ASP A 396 8.717 -8.623 2.194 1.00 0.00 C ATOM 342 CG ASP A 396 8.768 -10.129 2.026 1.00 0.00 C ATOM 343 OD1 ASP A 396 9.094 -10.591 0.912 1.00 0.00 O ATOM 344 OD2 ASP A 396 8.482 -10.845 3.008 1.00 0.00 O ATOM 0 H ASP A 396 8.754 -6.140 1.783 1.00 0.00 H new ATOM 0 HA ASP A 396 8.148 -8.450 0.129 1.00 0.00 H new ATOM 0 HB2 ASP A 396 9.733 -8.229 2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.253 -8.382 3.150 1.00 0.00 H new ATOM 349 N ARG A 397 5.978 -7.209 2.292 1.00 0.00 N ATOM 350 CA ARG A 397 4.566 -7.189 2.653 1.00 0.00 C ATOM 351 C ARG A 397 3.704 -6.802 1.454 1.00 0.00 C ATOM 352 O ARG A 397 2.704 -7.456 1.159 1.00 0.00 O ATOM 353 CB ARG A 397 4.325 -6.212 3.805 1.00 0.00 C ATOM 354 CG ARG A 397 4.487 -6.839 5.180 1.00 0.00 C ATOM 355 CD ARG A 397 3.298 -7.719 5.534 1.00 0.00 C ATOM 356 NE ARG A 397 3.520 -8.468 6.768 1.00 0.00 N ATOM 357 CZ ARG A 397 4.299 -9.541 6.847 1.00 0.00 C ATOM 358 NH1 ARG A 397 4.927 -9.989 5.768 1.00 0.00 N ATOM 359 NH2 ARG A 397 4.451 -10.169 8.006 1.00 0.00 N ATOM 0 H ARG A 397 6.558 -6.561 2.824 1.00 0.00 H new ATOM 0 HA ARG A 397 4.284 -8.192 2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.018 -5.376 3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.319 -5.802 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 397 5.401 -7.433 5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 397 4.596 -6.054 5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 397 2.408 -7.099 5.641 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.106 -8.415 4.717 1.00 0.00 H new ATOM 0 HE ARG A 397 3.051 -8.150 7.616 1.00 0.00 H new ATOM 0 HH11 ARG A 397 4.812 -9.509 4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 397 5.525 -10.813 5.831 1.00 0.00 H new ATOM 0 HH21 ARG A 397 3.969 -9.828 8.838 1.00 0.00 H new ATOM 0 HH22 ARG A 397 5.050 -10.993 8.065 1.00 0.00 H new ATOM 373 N MET A 398 4.098 -5.734 0.769 1.00 0.00 N ATOM 374 CA MET A 398 3.362 -5.261 -0.398 1.00 0.00 C ATOM 375 C MET A 398 3.212 -6.370 -1.433 1.00 0.00 C ATOM 376 O MET A 398 2.255 -6.385 -2.207 1.00 0.00 O ATOM 377 CB MET A 398 4.072 -4.058 -1.022 1.00 0.00 C ATOM 378 CG MET A 398 5.472 -4.372 -1.525 1.00 0.00 C ATOM 379 SD MET A 398 5.496 -4.840 -3.266 1.00 0.00 S ATOM 380 CE MET A 398 7.166 -4.378 -3.718 1.00 0.00 C ATOM 0 H MET A 398 4.922 -5.180 1.001 1.00 0.00 H new ATOM 0 HA MET A 398 2.368 -4.958 -0.070 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.473 -3.683 -1.851 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.131 -3.258 -0.284 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.110 -3.501 -1.378 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.895 -5.181 -0.929 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.136 -3.659 -4.537 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.664 -3.929 -2.859 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.716 -5.265 -4.034 1.00 0.00 H new ATOM 390 N SER A 399 4.164 -7.298 -1.442 1.00 0.00 N ATOM 391 CA SER A 399 4.139 -8.410 -2.386 1.00 0.00 C ATOM 392 C SER A 399 3.017 -9.387 -2.045 1.00 0.00 C ATOM 393 O SER A 399 2.518 -10.103 -2.913 1.00 0.00 O ATOM 394 CB SER A 399 5.484 -9.139 -2.384 1.00 0.00 C ATOM 395 OG SER A 399 5.632 -9.940 -3.543 1.00 0.00 O ATOM 0 H SER A 399 4.962 -7.302 -0.807 1.00 0.00 H new ATOM 0 HA SER A 399 3.955 -8.005 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.295 -8.412 -2.335 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.561 -9.764 -1.494 1.00 0.00 H new ATOM 0 HG SER A 399 6.500 -10.394 -3.518 1.00 0.00 H new ATOM 401 N TYR A 400 2.627 -9.410 -0.776 1.00 0.00 N ATOM 402 CA TYR A 400 1.567 -10.300 -0.318 1.00 0.00 C ATOM 403 C TYR A 400 0.196 -9.662 -0.519 1.00 0.00 C ATOM 404 O TYR A 400 -0.811 -10.357 -0.657 1.00 0.00 O ATOM 405 CB TYR A 400 1.768 -10.650 1.158 1.00 0.00 C ATOM 406 CG TYR A 400 0.955 -11.841 1.613 1.00 0.00 C ATOM 407 CD1 TYR A 400 -0.361 -11.691 2.031 1.00 0.00 C ATOM 408 CD2 TYR A 400 1.505 -13.117 1.625 1.00 0.00 C ATOM 409 CE1 TYR A 400 -1.106 -12.776 2.449 1.00 0.00 C ATOM 410 CE2 TYR A 400 0.766 -14.209 2.039 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.538 -14.033 2.451 1.00 0.00 C ATOM 412 OH TYR A 400 -1.278 -15.117 2.865 1.00 0.00 O ATOM 0 H TYR A 400 3.029 -8.822 -0.046 1.00 0.00 H new ATOM 0 HA TYR A 400 1.613 -11.214 -0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.824 -10.853 1.334 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.503 -9.786 1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 400 -0.810 -10.709 2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 400 2.527 -13.258 1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -2.128 -12.641 2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 400 1.207 -15.195 2.040 1.00 0.00 H new ATOM 0 HH TYR A 400 -0.732 -15.928 2.805 1.00 0.00 H new ATOM 422 N HIS A 401 0.165 -8.333 -0.535 1.00 0.00 N ATOM 423 CA HIS A 401 -1.082 -7.599 -0.720 1.00 0.00 C ATOM 424 C HIS A 401 -1.350 -7.349 -2.201 1.00 0.00 C ATOM 425 O HIS A 401 -2.401 -7.719 -2.724 1.00 0.00 O ATOM 426 CB HIS A 401 -1.033 -6.270 0.033 1.00 0.00 C ATOM 427 CG HIS A 401 -2.195 -5.371 -0.261 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.436 -5.532 0.317 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.298 -4.297 -1.078 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.253 -4.596 -0.132 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.587 -3.833 -0.980 1.00 0.00 N ATOM 0 H HIS A 401 0.989 -7.743 -0.422 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.894 -8.205 -0.319 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -1.001 -6.470 1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.109 -5.751 -0.222 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.513 -3.882 -1.693 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.289 -4.475 0.147 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -3.968 -3.030 -1.481 1.00 0.00 H new ATOM 439 N VAL A 402 -0.392 -6.716 -2.872 1.00 0.00 N ATOM 440 CA VAL A 402 -0.524 -6.416 -4.293 1.00 0.00 C ATOM 441 C VAL A 402 -0.840 -7.674 -5.093 1.00 0.00 C ATOM 442 O VAL A 402 -1.460 -7.608 -6.155 1.00 0.00 O ATOM 443 CB VAL A 402 0.758 -5.773 -4.852 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.607 -5.483 -6.338 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.096 -4.503 -4.085 1.00 0.00 C ATOM 0 H VAL A 402 0.484 -6.401 -2.454 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.348 -5.710 -4.392 1.00 0.00 H new ATOM 0 HB VAL A 402 1.581 -6.477 -4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.523 -5.029 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.417 -6.414 -6.873 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.227 -4.799 -6.492 1.00 0.00 H new ATOM 0 HG21 VAL A 402 2.005 -4.062 -4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.275 -3.792 -4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.251 -4.743 -3.033 1.00 0.00 H new ATOM 455 N ARG A 403 -0.408 -8.821 -4.577 1.00 0.00 N ATOM 456 CA ARG A 403 -0.644 -10.095 -5.245 1.00 0.00 C ATOM 457 C ARG A 403 -2.081 -10.562 -5.035 1.00 0.00 C ATOM 458 O ARG A 403 -2.656 -11.238 -5.888 1.00 0.00 O ATOM 459 CB ARG A 403 0.329 -11.155 -4.724 1.00 0.00 C ATOM 460 CG ARG A 403 1.656 -11.180 -5.464 1.00 0.00 C ATOM 461 CD ARG A 403 1.581 -12.045 -6.713 1.00 0.00 C ATOM 462 NE ARG A 403 2.487 -11.576 -7.758 1.00 0.00 N ATOM 463 CZ ARG A 403 2.669 -12.209 -8.912 1.00 0.00 C ATOM 464 NH1 ARG A 403 2.009 -13.331 -9.167 1.00 0.00 N ATOM 465 NH2 ARG A 403 3.511 -11.720 -9.813 1.00 0.00 N ATOM 0 H ARG A 403 0.107 -8.893 -3.699 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.479 -9.953 -6.313 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.516 -10.975 -3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.140 -12.136 -4.802 1.00 0.00 H new ATOM 0 HG2 ARG A 403 1.939 -10.164 -5.740 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.435 -11.560 -4.803 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.827 -13.075 -6.456 1.00 0.00 H new ATOM 0 HD3 ARG A 403 0.559 -12.046 -7.093 1.00 0.00 H new ATOM 0 HE ARG A 403 3.009 -10.715 -7.593 1.00 0.00 H new ATOM 0 HH11 ARG A 403 1.360 -13.709 -8.477 1.00 0.00 H new ATOM 0 HH12 ARG A 403 2.150 -13.815 -10.053 1.00 0.00 H new ATOM 0 HH21 ARG A 403 4.020 -10.857 -9.620 1.00 0.00 H new ATOM 0 HH22 ARG A 403 3.650 -12.207 -10.698 1.00 0.00 H new ATOM 479 N SER A 404 -2.656 -10.195 -3.894 1.00 0.00 N ATOM 480 CA SER A 404 -4.025 -10.579 -3.569 1.00 0.00 C ATOM 481 C SER A 404 -4.976 -10.211 -4.704 1.00 0.00 C ATOM 482 O SER A 404 -5.991 -10.874 -4.919 1.00 0.00 O ATOM 483 CB SER A 404 -4.473 -9.903 -2.272 1.00 0.00 C ATOM 484 OG SER A 404 -5.662 -10.492 -1.774 1.00 0.00 O ATOM 0 H SER A 404 -2.195 -9.632 -3.179 1.00 0.00 H new ATOM 0 HA SER A 404 -4.051 -11.660 -3.433 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.683 -9.983 -1.525 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.637 -8.840 -2.450 1.00 0.00 H new ATOM 0 HG SER A 404 -5.927 -10.043 -0.944 1.00 0.00 H new ATOM 490 N HIS A 405 -4.640 -9.147 -5.427 1.00 0.00 N ATOM 491 CA HIS A 405 -5.463 -8.688 -6.540 1.00 0.00 C ATOM 492 C HIS A 405 -5.215 -9.536 -7.784 1.00 0.00 C ATOM 493 O HIS A 405 -6.156 -9.998 -8.431 1.00 0.00 O ATOM 494 CB HIS A 405 -5.173 -7.218 -6.845 1.00 0.00 C ATOM 495 CG HIS A 405 -5.255 -6.330 -5.642 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.449 -5.962 -5.058 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.282 -5.737 -4.912 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.206 -5.180 -4.021 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.899 -5.027 -3.911 1.00 0.00 N ATOM 0 H HIS A 405 -3.804 -8.587 -5.262 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.509 -8.792 -6.253 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.177 -7.135 -7.280 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.880 -6.865 -7.596 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.375 -6.249 -5.377 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.218 -5.809 -5.084 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.950 -4.741 -3.373 1.00 0.00 H new