USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 377 CYS SG : rot 70:sc= 0.708 USER MOD Set 1.2: A 380 CYS SG : rot -47:sc= 0.717 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -2.62! K(o=-1.2!,f=-4.1) USER MOD Set 1.4: A 397 CYS SG : rot -128:sc= 0.0327 USER MOD Single : A 375 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0423) USER MOD Single : A 381 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.5) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 387 THR OG1 : rot -17:sc= 0.241! USER MOD Single : A 394 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 395 CYS SG : rot 83:sc= 0.285 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD Single : A 398 CYS SG : rot 180:sc= 0.0109 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.555 7.513 -1.888 1.00 0.00 N ATOM 134 CA LYS A 375 0.654 6.246 -2.603 1.00 0.00 C ATOM 135 C LYS A 375 0.162 5.091 -1.736 1.00 0.00 C ATOM 136 O LYS A 375 0.791 4.742 -0.737 1.00 0.00 O ATOM 137 CB LYS A 375 2.100 5.992 -3.036 1.00 0.00 C ATOM 138 CG LYS A 375 2.451 6.611 -4.378 1.00 0.00 C ATOM 139 CD LYS A 375 1.965 5.751 -5.532 1.00 0.00 C ATOM 140 CE LYS A 375 2.612 6.164 -6.846 1.00 0.00 C ATOM 141 NZ LYS A 375 4.026 5.706 -6.935 1.00 0.00 N ATOM 0 HA LYS A 375 0.021 6.308 -3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.773 6.388 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.272 4.917 -3.085 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.006 7.603 -4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.531 6.740 -4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.190 4.704 -5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.881 5.833 -5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 375 2.043 5.749 -7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 375 2.575 7.249 -6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 4.379 5.855 -7.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 4.609 6.248 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 4.079 4.695 -6.699 1.00 0.00 H new ATOM 155 N ILE A 376 -0.963 4.503 -2.125 1.00 0.00 N ATOM 156 CA ILE A 376 -1.537 3.386 -1.384 1.00 0.00 C ATOM 157 C ILE A 376 -1.964 2.264 -2.324 1.00 0.00 C ATOM 158 O ILE A 376 -2.523 2.513 -3.393 1.00 0.00 O ATOM 159 CB ILE A 376 -2.752 3.830 -0.548 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.348 4.935 0.431 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.343 2.644 0.198 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.523 5.575 1.137 1.00 0.00 C ATOM 0 H ILE A 376 -1.496 4.781 -2.949 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.759 3.019 -0.714 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.513 4.226 -1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.669 4.519 1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.796 5.704 -0.109 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.201 2.974 0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.662 1.886 -0.518 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.590 2.221 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -3.163 6.349 1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.191 6.021 0.400 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -4.063 4.817 1.705 1.00 0.00 H new ATOM 174 N CYS A 377 -1.698 1.027 -1.919 1.00 0.00 N ATOM 175 CA CYS A 377 -2.056 -0.135 -2.723 1.00 0.00 C ATOM 176 C CYS A 377 -3.571 -0.279 -2.828 1.00 0.00 C ATOM 177 O CYS A 377 -4.278 -0.411 -1.829 1.00 0.00 O ATOM 178 CB CYS A 377 -1.453 -1.405 -2.119 1.00 0.00 C ATOM 179 SG CYS A 377 -1.709 -2.901 -3.126 1.00 0.00 S ATOM 0 H CYS A 377 -1.235 0.803 -1.038 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.652 0.010 -3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.383 -1.254 -1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.886 -1.566 -1.132 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.999 -2.820 -4.212 1.00 0.00 H new ATOM 184 N PRO A 378 -4.084 -0.252 -4.068 1.00 0.00 N ATOM 185 CA PRO A 378 -5.520 -0.379 -4.333 1.00 0.00 C ATOM 186 C PRO A 378 -6.042 -1.781 -4.042 1.00 0.00 C ATOM 187 O PRO A 378 -7.217 -2.075 -4.265 1.00 0.00 O ATOM 188 CB PRO A 378 -5.633 -0.066 -5.827 1.00 0.00 C ATOM 189 CG PRO A 378 -4.296 -0.408 -6.388 1.00 0.00 C ATOM 190 CD PRO A 378 -3.300 -0.097 -5.305 1.00 0.00 C ATOM 0 HA PRO A 378 -6.111 0.281 -3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.421 -0.654 -6.296 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.876 0.983 -5.994 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.249 -1.460 -6.671 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.090 0.173 -7.287 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.451 -0.780 -5.331 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.900 0.912 -5.404 1.00 0.00 H new ATOM 198 N ARG A 379 -5.162 -2.643 -3.542 1.00 0.00 N ATOM 199 CA ARG A 379 -5.535 -4.016 -3.221 1.00 0.00 C ATOM 200 C ARG A 379 -5.644 -4.210 -1.711 1.00 0.00 C ATOM 201 O ARG A 379 -6.744 -4.293 -1.163 1.00 0.00 O ATOM 202 CB ARG A 379 -4.511 -4.994 -3.799 1.00 0.00 C ATOM 203 CG ARG A 379 -4.835 -6.452 -3.518 1.00 0.00 C ATOM 204 CD ARG A 379 -5.835 -7.004 -4.522 1.00 0.00 C ATOM 205 NE ARG A 379 -5.177 -7.540 -5.711 1.00 0.00 N ATOM 206 CZ ARG A 379 -4.586 -8.728 -5.751 1.00 0.00 C ATOM 207 NH1 ARG A 379 -4.569 -9.501 -4.674 1.00 0.00 N ATOM 208 NH2 ARG A 379 -4.009 -9.147 -6.870 1.00 0.00 N ATOM 0 H ARG A 379 -4.186 -2.415 -3.351 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.509 -4.215 -3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.448 -4.846 -4.877 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.528 -4.763 -3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -3.919 -7.042 -3.553 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.239 -6.548 -2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.427 -7.788 -4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.527 -6.215 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.171 -6.970 -6.557 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -5.011 -9.183 -3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -4.114 -10.413 -4.708 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -4.019 -8.556 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -3.555 -10.060 -6.899 1.00 0.00 H new ATOM 222 N CYS A 380 -4.497 -4.283 -1.045 1.00 0.00 N ATOM 223 CA CYS A 380 -4.462 -4.469 0.400 1.00 0.00 C ATOM 224 C CYS A 380 -4.668 -3.142 1.125 1.00 0.00 C ATOM 225 O CYS A 380 -5.208 -3.104 2.230 1.00 0.00 O ATOM 226 CB CYS A 380 -3.130 -5.092 0.823 1.00 0.00 C ATOM 227 SG CYS A 380 -1.667 -4.124 0.331 1.00 0.00 S ATOM 0 H CYS A 380 -3.579 -4.216 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.274 -5.142 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.125 -5.212 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.054 -6.090 0.391 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.782 -3.765 -0.913 1.00 0.00 H new ATOM 232 N ASN A 381 -4.235 -2.056 0.493 1.00 0.00 N ATOM 233 CA ASN A 381 -4.372 -0.727 1.077 1.00 0.00 C ATOM 234 C ASN A 381 -3.443 -0.560 2.275 1.00 0.00 C ATOM 235 O ASN A 381 -3.883 -0.219 3.372 1.00 0.00 O ATOM 236 CB ASN A 381 -5.821 -0.481 1.503 1.00 0.00 C ATOM 237 CG ASN A 381 -6.814 -0.854 0.420 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.279 -1.992 0.353 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.144 0.106 -0.436 1.00 0.00 N ATOM 0 H ASN A 381 -3.787 -2.070 -0.423 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.093 0.005 0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.035 -1.058 2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.947 0.570 1.761 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -7.808 -0.086 -1.187 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.734 1.035 -0.343 1.00 0.00 H new ATOM 246 N ALA A 382 -2.155 -0.803 2.055 1.00 0.00 N ATOM 247 CA ALA A 382 -1.162 -0.677 3.115 1.00 0.00 C ATOM 248 C ALA A 382 -0.528 0.710 3.113 1.00 0.00 C ATOM 249 O ALA A 382 -0.868 1.555 2.285 1.00 0.00 O ATOM 250 CB ALA A 382 -0.092 -1.749 2.966 1.00 0.00 C ATOM 0 H ALA A 382 -1.775 -1.088 1.152 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.668 -0.814 4.071 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.643 -1.643 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.554 -2.735 3.026 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.402 -1.638 2.001 1.00 0.00 H new ATOM 256 N GLN A 383 0.392 0.937 4.044 1.00 0.00 N ATOM 257 CA GLN A 383 1.072 2.222 4.149 1.00 0.00 C ATOM 258 C GLN A 383 2.551 2.087 3.803 1.00 0.00 C ATOM 259 O GLN A 383 3.269 1.290 4.406 1.00 0.00 O ATOM 260 CB GLN A 383 0.916 2.792 5.560 1.00 0.00 C ATOM 261 CG GLN A 383 -0.475 3.333 5.848 1.00 0.00 C ATOM 262 CD GLN A 383 -0.514 4.215 7.081 1.00 0.00 C ATOM 263 OE1 GLN A 383 -1.020 3.813 8.129 1.00 0.00 O ATOM 264 NE2 GLN A 383 0.022 5.424 6.962 1.00 0.00 N ATOM 0 H GLN A 383 0.684 0.248 4.737 1.00 0.00 H new ATOM 0 HA GLN A 383 0.613 2.906 3.435 1.00 0.00 H new ATOM 0 HB2 GLN A 383 1.151 2.013 6.285 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.644 3.591 5.703 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.825 3.903 4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.165 2.499 5.980 1.00 0.00 H new ATOM 0 HE21 GLN A 383 0.431 5.716 6.074 1.00 0.00 H new ATOM 0 HE22 GLN A 383 0.025 6.061 7.759 1.00 0.00 H new ATOM 273 N PHE A 384 2.999 2.870 2.827 1.00 0.00 N ATOM 274 CA PHE A 384 4.393 2.836 2.399 1.00 0.00 C ATOM 275 C PHE A 384 4.974 4.245 2.327 1.00 0.00 C ATOM 276 O PHE A 384 4.246 5.219 2.134 1.00 0.00 O ATOM 277 CB PHE A 384 4.513 2.152 1.036 1.00 0.00 C ATOM 278 CG PHE A 384 3.819 0.821 0.969 1.00 0.00 C ATOM 279 CD1 PHE A 384 2.458 0.747 0.717 1.00 0.00 C ATOM 280 CD2 PHE A 384 4.526 -0.355 1.158 1.00 0.00 C ATOM 281 CE1 PHE A 384 1.817 -0.475 0.656 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.890 -1.580 1.098 1.00 0.00 C ATOM 283 CZ PHE A 384 2.534 -1.641 0.846 1.00 0.00 C ATOM 0 H PHE A 384 2.417 3.535 2.318 1.00 0.00 H new ATOM 0 HA PHE A 384 4.960 2.266 3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.097 2.808 0.271 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.568 2.015 0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 384 1.893 1.655 0.567 1.00 0.00 H new ATOM 0 HD2 PHE A 384 5.587 -0.314 1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 384 0.756 -0.519 0.460 1.00 0.00 H new ATOM 0 HE2 PHE A 384 4.453 -2.489 1.248 1.00 0.00 H new ATOM 0 HZ PHE A 384 2.035 -2.597 0.797 1.00 0.00 H new ATOM 293 N ARG A 385 6.290 4.345 2.482 1.00 0.00 N ATOM 294 CA ARG A 385 6.969 5.634 2.436 1.00 0.00 C ATOM 295 C ARG A 385 7.799 5.766 1.163 1.00 0.00 C ATOM 296 O ARG A 385 7.701 6.762 0.446 1.00 0.00 O ATOM 297 CB ARG A 385 7.867 5.805 3.663 1.00 0.00 C ATOM 298 CG ARG A 385 7.098 6.005 4.958 1.00 0.00 C ATOM 299 CD ARG A 385 6.501 7.401 5.042 1.00 0.00 C ATOM 300 NE ARG A 385 7.488 8.395 5.453 1.00 0.00 N ATOM 301 CZ ARG A 385 8.019 8.444 6.670 1.00 0.00 C ATOM 302 NH1 ARG A 385 7.658 7.559 7.590 1.00 0.00 N ATOM 303 NH2 ARG A 385 8.912 9.378 6.969 1.00 0.00 N ATOM 0 H ARG A 385 6.907 3.549 2.641 1.00 0.00 H new ATOM 0 HA ARG A 385 6.210 6.417 2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.505 4.926 3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.524 6.660 3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 385 6.302 5.263 5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.763 5.841 5.806 1.00 0.00 H new ATOM 0 HD2 ARG A 385 6.090 7.678 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.672 7.399 5.750 1.00 0.00 H new ATOM 0 HE ARG A 385 7.786 9.090 4.768 1.00 0.00 H new ATOM 0 HH11 ARG A 385 6.972 6.839 7.364 1.00 0.00 H new ATOM 0 HH12 ARG A 385 8.067 7.598 8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.192 10.060 6.264 1.00 0.00 H new ATOM 0 HH22 ARG A 385 9.319 9.414 7.904 1.00 0.00 H new ATOM 317 N VAL A 386 8.617 4.755 0.888 1.00 0.00 N ATOM 318 CA VAL A 386 9.463 4.758 -0.300 1.00 0.00 C ATOM 319 C VAL A 386 8.762 4.088 -1.476 1.00 0.00 C ATOM 320 O VAL A 386 7.952 3.178 -1.295 1.00 0.00 O ATOM 321 CB VAL A 386 10.801 4.040 -0.037 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.617 4.794 1.002 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.557 2.605 0.404 1.00 0.00 C ATOM 0 H VAL A 386 8.712 3.924 1.471 1.00 0.00 H new ATOM 0 HA VAL A 386 9.660 5.801 -0.546 1.00 0.00 H new ATOM 0 HB VAL A 386 11.371 4.019 -0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.558 4.272 1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.822 5.802 0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 386 11.056 4.849 1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.512 2.113 0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.967 2.601 1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.016 2.071 -0.378 1.00 0.00 H new ATOM 333 N THR A 387 9.079 4.543 -2.684 1.00 0.00 N ATOM 334 CA THR A 387 8.480 3.989 -3.891 1.00 0.00 C ATOM 335 C THR A 387 9.006 2.587 -4.173 1.00 0.00 C ATOM 336 O THR A 387 8.430 1.846 -4.969 1.00 0.00 O ATOM 337 CB THR A 387 8.754 4.883 -5.116 1.00 0.00 C ATOM 338 OG1 THR A 387 8.283 4.241 -6.306 1.00 0.00 O ATOM 339 CG2 THR A 387 10.240 5.180 -5.247 1.00 0.00 C ATOM 0 H THR A 387 9.748 5.294 -2.852 1.00 0.00 H new ATOM 0 HA THR A 387 7.405 3.943 -3.717 1.00 0.00 H new ATOM 0 HB THR A 387 8.223 5.825 -4.978 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.141 3.288 -6.129 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.409 5.812 -6.118 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.588 5.695 -4.352 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.789 4.246 -5.365 1.00 0.00 H new ATOM 347 N GLU A 388 10.104 2.228 -3.514 1.00 0.00 N ATOM 348 CA GLU A 388 10.707 0.913 -3.694 1.00 0.00 C ATOM 349 C GLU A 388 9.816 -0.179 -3.109 1.00 0.00 C ATOM 350 O GLU A 388 9.439 -1.125 -3.800 1.00 0.00 O ATOM 351 CB GLU A 388 12.088 0.866 -3.038 1.00 0.00 C ATOM 352 CG GLU A 388 12.736 -0.508 -3.080 1.00 0.00 C ATOM 353 CD GLU A 388 14.230 -0.456 -2.825 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.846 0.589 -3.120 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.783 -1.461 -2.332 1.00 0.00 O ATOM 0 H GLU A 388 10.593 2.829 -2.851 1.00 0.00 H new ATOM 0 HA GLU A 388 10.815 0.735 -4.764 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.742 1.582 -3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 388 11.999 1.185 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.266 -1.150 -2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 388 12.553 -0.962 -4.054 1.00 0.00 H new ATOM 362 N ALA A 389 9.484 -0.041 -1.829 1.00 0.00 N ATOM 363 CA ALA A 389 8.637 -1.014 -1.150 1.00 0.00 C ATOM 364 C ALA A 389 7.400 -1.339 -1.980 1.00 0.00 C ATOM 365 O ALA A 389 7.094 -2.506 -2.229 1.00 0.00 O ATOM 366 CB ALA A 389 8.234 -0.496 0.222 1.00 0.00 C ATOM 0 H ALA A 389 9.789 0.735 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 389 9.210 -1.933 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.602 -1.233 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.127 -0.322 0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.684 0.438 0.111 1.00 0.00 H new ATOM 372 N LEU A 390 6.690 -0.300 -2.407 1.00 0.00 N ATOM 373 CA LEU A 390 5.484 -0.474 -3.209 1.00 0.00 C ATOM 374 C LEU A 390 5.793 -1.226 -4.499 1.00 0.00 C ATOM 375 O LEU A 390 5.103 -2.183 -4.852 1.00 0.00 O ATOM 376 CB LEU A 390 4.863 0.886 -3.534 1.00 0.00 C ATOM 377 CG LEU A 390 4.023 1.522 -2.426 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.668 2.957 -2.782 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.764 0.705 -2.176 1.00 0.00 C ATOM 0 H LEU A 390 6.929 0.672 -2.211 1.00 0.00 H new ATOM 0 HA LEU A 390 4.773 -1.062 -2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.665 1.576 -3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.237 0.775 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 390 4.613 1.533 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.070 3.393 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.582 3.537 -2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.097 2.971 -3.710 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.178 1.172 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.171 0.662 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 390 3.040 -0.306 -1.875 1.00 0.00 H new ATOM 391 N ARG A 391 6.835 -0.788 -5.199 1.00 0.00 N ATOM 392 CA ARG A 391 7.235 -1.421 -6.450 1.00 0.00 C ATOM 393 C ARG A 391 7.218 -2.941 -6.320 1.00 0.00 C ATOM 394 O ARG A 391 6.538 -3.632 -7.078 1.00 0.00 O ATOM 395 CB ARG A 391 8.631 -0.949 -6.860 1.00 0.00 C ATOM 396 CG ARG A 391 8.640 0.411 -7.539 1.00 0.00 C ATOM 397 CD ARG A 391 8.248 0.304 -9.005 1.00 0.00 C ATOM 398 NE ARG A 391 9.204 -0.491 -9.771 1.00 0.00 N ATOM 399 CZ ARG A 391 9.303 -0.446 -11.095 1.00 0.00 C ATOM 400 NH1 ARG A 391 8.509 0.351 -11.796 1.00 0.00 N ATOM 401 NH2 ARG A 391 10.199 -1.200 -11.720 1.00 0.00 N ATOM 0 H ARG A 391 7.417 0.002 -4.921 1.00 0.00 H new ATOM 0 HA ARG A 391 6.520 -1.132 -7.220 1.00 0.00 H new ATOM 0 HB2 ARG A 391 9.266 -0.908 -5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.071 -1.685 -7.533 1.00 0.00 H new ATOM 0 HG2 ARG A 391 7.950 1.080 -7.025 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.633 0.853 -7.458 1.00 0.00 H new ATOM 0 HD2 ARG A 391 7.258 -0.145 -9.084 1.00 0.00 H new ATOM 0 HD3 ARG A 391 8.180 1.303 -9.436 1.00 0.00 H new ATOM 0 HE ARG A 391 9.830 -1.115 -9.262 1.00 0.00 H new ATOM 0 HH11 ARG A 391 7.820 0.932 -11.319 1.00 0.00 H new ATOM 0 HH12 ARG A 391 8.587 0.383 -12.812 1.00 0.00 H new ATOM 0 HH21 ARG A 391 10.812 -1.814 -11.184 1.00 0.00 H new ATOM 0 HH22 ARG A 391 10.275 -1.165 -12.737 1.00 0.00 H new ATOM 415 N GLY A 392 7.973 -3.456 -5.354 1.00 0.00 N ATOM 416 CA GLY A 392 8.031 -4.891 -5.143 1.00 0.00 C ATOM 417 C GLY A 392 6.759 -5.438 -4.526 1.00 0.00 C ATOM 418 O GLY A 392 6.071 -6.261 -5.131 1.00 0.00 O ATOM 0 H GLY A 392 8.545 -2.905 -4.714 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.212 -5.388 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.876 -5.126 -4.495 1.00 0.00 H new ATOM 422 N HIS A 393 6.446 -4.982 -3.317 1.00 0.00 N ATOM 423 CA HIS A 393 5.248 -5.432 -2.617 1.00 0.00 C ATOM 424 C HIS A 393 4.080 -5.590 -3.585 1.00 0.00 C ATOM 425 O HIS A 393 3.369 -6.594 -3.556 1.00 0.00 O ATOM 426 CB HIS A 393 4.878 -4.445 -1.509 1.00 0.00 C ATOM 427 CG HIS A 393 3.419 -4.443 -1.171 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.814 -5.446 -0.443 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.444 -3.552 -1.465 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.529 -5.173 -0.305 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.279 -4.028 -0.915 1.00 0.00 N ATOM 0 H HIS A 393 7.005 -4.302 -2.802 1.00 0.00 H new ATOM 0 HA HIS A 393 5.461 -6.404 -2.171 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.450 -4.686 -0.613 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.173 -3.441 -1.815 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.560 -2.637 -2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.806 -5.782 0.217 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.368 -3.572 -0.969 1.00 0.00 H new ATOM 439 N MET A 394 3.888 -4.591 -4.441 1.00 0.00 N ATOM 440 CA MET A 394 2.805 -4.620 -5.418 1.00 0.00 C ATOM 441 C MET A 394 3.025 -5.731 -6.440 1.00 0.00 C ATOM 442 O MET A 394 2.172 -6.602 -6.616 1.00 0.00 O ATOM 443 CB MET A 394 2.696 -3.270 -6.130 1.00 0.00 C ATOM 444 CG MET A 394 2.000 -2.202 -5.303 1.00 0.00 C ATOM 445 SD MET A 394 0.217 -2.168 -5.572 1.00 0.00 S ATOM 446 CE MET A 394 0.122 -1.228 -7.094 1.00 0.00 C ATOM 0 H MET A 394 4.467 -3.752 -4.478 1.00 0.00 H new ATOM 0 HA MET A 394 1.874 -4.818 -4.887 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.696 -2.923 -6.389 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.153 -3.405 -7.066 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.201 -2.378 -4.246 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.419 -1.227 -5.549 1.00 0.00 H new ATOM 0 HE1 MET A 394 -0.921 -1.121 -7.391 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.558 -0.241 -6.940 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.671 -1.749 -7.878 1.00 0.00 H new ATOM 456 N CYS A 395 4.172 -5.694 -7.109 1.00 0.00 N ATOM 457 CA CYS A 395 4.502 -6.698 -8.115 1.00 0.00 C ATOM 458 C CYS A 395 3.991 -8.074 -7.698 1.00 0.00 C ATOM 459 O CYS A 395 3.441 -8.815 -8.513 1.00 0.00 O ATOM 460 CB CYS A 395 6.015 -6.748 -8.337 1.00 0.00 C ATOM 461 SG CYS A 395 6.618 -5.574 -9.573 1.00 0.00 S ATOM 0 H CYS A 395 4.888 -4.981 -6.974 1.00 0.00 H new ATOM 0 HA CYS A 395 4.014 -6.417 -9.048 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.517 -6.552 -7.390 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.294 -7.756 -8.643 1.00 0.00 H new ATOM 0 HG CYS A 395 6.771 -4.406 -9.024 1.00 0.00 H new ATOM 467 N TYR A 396 4.178 -8.408 -6.427 1.00 0.00 N ATOM 468 CA TYR A 396 3.740 -9.696 -5.903 1.00 0.00 C ATOM 469 C TYR A 396 2.294 -9.625 -5.422 1.00 0.00 C ATOM 470 O TYR A 396 1.428 -10.350 -5.913 1.00 0.00 O ATOM 471 CB TYR A 396 4.650 -10.140 -4.756 1.00 0.00 C ATOM 472 CG TYR A 396 6.031 -10.559 -5.206 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.844 -9.689 -5.921 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.523 -11.826 -4.915 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.106 -10.068 -6.335 1.00 0.00 C ATOM 476 CE2 TYR A 396 7.785 -12.213 -5.324 1.00 0.00 C ATOM 477 CZ TYR A 396 8.572 -11.331 -6.034 1.00 0.00 C ATOM 478 OH TYR A 396 9.830 -11.711 -6.443 1.00 0.00 O ATOM 0 H TYR A 396 4.630 -7.805 -5.740 1.00 0.00 H new ATOM 0 HA TYR A 396 3.800 -10.427 -6.709 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.743 -9.323 -4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.180 -10.972 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.483 -8.699 -6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 396 5.909 -12.520 -4.360 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.725 -9.379 -6.891 1.00 0.00 H new ATOM 0 HE2 TYR A 396 8.153 -13.201 -5.089 1.00 0.00 H new ATOM 0 HH TYR A 396 10.006 -12.629 -6.150 1.00 0.00 H new ATOM 488 N CYS A 397 2.041 -8.747 -4.458 1.00 0.00 N ATOM 489 CA CYS A 397 0.701 -8.579 -3.908 1.00 0.00 C ATOM 490 C CYS A 397 -0.328 -8.419 -5.024 1.00 0.00 C ATOM 491 O CYS A 397 -1.220 -9.253 -5.183 1.00 0.00 O ATOM 492 CB CYS A 397 0.656 -7.363 -2.980 1.00 0.00 C ATOM 493 SG CYS A 397 -1.028 -6.802 -2.571 1.00 0.00 S ATOM 0 H CYS A 397 2.747 -8.140 -4.041 1.00 0.00 H new ATOM 0 HA CYS A 397 0.455 -9.473 -3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.181 -7.605 -2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.197 -6.541 -3.449 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.131 -5.528 -2.810 1.00 0.00 H new ATOM 498 N CYS A 398 -0.198 -7.343 -5.792 1.00 0.00 N ATOM 499 CA CYS A 398 -1.117 -7.073 -6.892 1.00 0.00 C ATOM 500 C CYS A 398 -0.352 -6.786 -8.180 1.00 0.00 C ATOM 501 O CYS A 398 -0.074 -5.637 -8.523 1.00 0.00 O ATOM 502 CB CYS A 398 -2.024 -5.891 -6.548 1.00 0.00 C ATOM 503 SG CYS A 398 -3.236 -5.494 -7.830 1.00 0.00 S ATOM 0 H CYS A 398 0.535 -6.643 -5.673 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.732 -7.960 -7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.551 -6.110 -5.619 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.405 -5.013 -6.364 1.00 0.00 H new ATOM 0 HG CYS A 398 -3.957 -4.483 -7.447 1.00 0.00 H new ATOM 509 N PRO A 399 -0.002 -7.854 -8.912 1.00 0.00 N ATOM 510 CA PRO A 399 0.736 -7.743 -10.173 1.00 0.00 C ATOM 511 C PRO A 399 -0.109 -7.134 -11.287 1.00 0.00 C ATOM 512 O PRO A 399 0.360 -6.968 -12.413 1.00 0.00 O ATOM 513 CB PRO A 399 1.094 -9.194 -10.504 1.00 0.00 C ATOM 514 CG PRO A 399 0.053 -10.007 -9.816 1.00 0.00 C ATOM 515 CD PRO A 399 -0.300 -9.254 -8.564 1.00 0.00 C ATOM 0 HA PRO A 399 1.602 -7.087 -10.083 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.085 -9.368 -11.580 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.093 -9.446 -10.148 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.822 -10.139 -10.452 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.428 -11.003 -9.580 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.348 -9.387 -8.297 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.291 -9.591 -7.712 1.00 0.00 H new