USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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 138:sc= -0.012 USER MOD Set 1.2: A 380 CYS SG : rot 130:sc= -3.34! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -2.58 K(o=-5.9,f=-10!) USER MOD Set 1.4: A 397 CYS SG : rot 171:sc=4.48e-05 USER MOD Single : A 375 LYS NZ :NH3+ 155:sc= -0.111 (180deg=-0.508) USER MOD Single : A 381 ASN : amide:sc= -0.223 K(o=-0.22,f=-3.3!) USER MOD Single : A 383 GLN : amide:sc= -0.816 K(o=-0.82,f=-0.0083) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 174:sc= 0 (180deg=-0.0332) USER MOD Single : A 395 CYS SG : rot 180:sc= 0 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD Single : A 398 CYS SG : rot 174:sc= -0.523 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.835 7.595 -1.672 1.00 0.00 N ATOM 134 CA LYS A 375 0.894 6.329 -2.393 1.00 0.00 C ATOM 135 C LYS A 375 0.419 5.179 -1.511 1.00 0.00 C ATOM 136 O LYS A 375 0.931 4.977 -0.409 1.00 0.00 O ATOM 137 CB LYS A 375 2.321 6.060 -2.876 1.00 0.00 C ATOM 138 CG LYS A 375 2.816 7.066 -3.901 1.00 0.00 C ATOM 139 CD LYS A 375 3.796 6.433 -4.875 1.00 0.00 C ATOM 140 CE LYS A 375 4.822 7.443 -5.368 1.00 0.00 C ATOM 141 NZ LYS A 375 5.721 7.901 -4.272 1.00 0.00 N ATOM 0 HA LYS A 375 0.232 6.399 -3.256 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.993 6.067 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.367 5.061 -3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 375 1.968 7.474 -4.451 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.297 7.901 -3.391 1.00 0.00 H new ATOM 0 HD2 LYS A 375 4.307 5.601 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 375 3.252 6.021 -5.725 1.00 0.00 H new ATOM 0 HE2 LYS A 375 5.418 6.996 -6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 375 4.308 8.302 -5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 6.623 8.225 -4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 5.270 8.685 -3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 5.898 7.113 -3.616 1.00 0.00 H new ATOM 155 N ILE A 376 -0.560 4.427 -2.002 1.00 0.00 N ATOM 156 CA ILE A 376 -1.101 3.296 -1.259 1.00 0.00 C ATOM 157 C ILE A 376 -1.574 2.195 -2.202 1.00 0.00 C ATOM 158 O ILE A 376 -2.069 2.468 -3.296 1.00 0.00 O ATOM 159 CB ILE A 376 -2.274 3.724 -0.358 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.773 4.611 0.783 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.994 2.501 0.191 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.878 5.344 1.509 1.00 0.00 C ATOM 0 H ILE A 376 -0.995 4.581 -2.912 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.294 2.914 -0.634 1.00 0.00 H new ATOM 0 HB ILE A 376 -2.981 4.299 -0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.226 3.996 1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.067 5.339 0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.821 2.820 0.826 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.381 1.905 -0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.297 1.901 0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.449 5.953 2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.411 5.986 0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.572 4.622 1.939 1.00 0.00 H new ATOM 174 N CYS A 377 -1.419 0.947 -1.770 1.00 0.00 N ATOM 175 CA CYS A 377 -1.831 -0.197 -2.574 1.00 0.00 C ATOM 176 C CYS A 377 -3.353 -0.295 -2.642 1.00 0.00 C ATOM 177 O CYS A 377 -4.034 -0.471 -1.631 1.00 0.00 O ATOM 178 CB CYS A 377 -1.251 -1.489 -1.994 1.00 0.00 C ATOM 179 SG CYS A 377 -1.136 -2.855 -3.193 1.00 0.00 S ATOM 0 H CYS A 377 -1.011 0.703 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.448 -0.056 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.257 -1.283 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.869 -1.807 -1.154 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.004 -3.474 -3.038 1.00 0.00 H new ATOM 184 N PRO A 378 -3.899 -0.178 -3.861 1.00 0.00 N ATOM 185 CA PRO A 378 -5.345 -0.251 -4.090 1.00 0.00 C ATOM 186 C PRO A 378 -5.897 -1.656 -3.870 1.00 0.00 C ATOM 187 O PRO A 378 -7.072 -1.919 -4.127 1.00 0.00 O ATOM 188 CB PRO A 378 -5.492 0.157 -5.558 1.00 0.00 C ATOM 189 CG PRO A 378 -4.182 -0.184 -6.179 1.00 0.00 C ATOM 190 CD PRO A 378 -3.148 0.033 -5.109 1.00 0.00 C ATOM 0 HA PRO A 378 -5.900 0.384 -3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.310 -0.381 -6.038 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.710 1.221 -5.653 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.172 -1.217 -6.527 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.985 0.447 -7.046 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.319 -0.669 -5.203 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.724 1.036 -5.158 1.00 0.00 H new ATOM 198 N ARG A 379 -5.042 -2.554 -3.392 1.00 0.00 N ATOM 199 CA ARG A 379 -5.445 -3.932 -3.137 1.00 0.00 C ATOM 200 C ARG A 379 -5.523 -4.208 -1.639 1.00 0.00 C ATOM 201 O ARG A 379 -6.511 -4.755 -1.148 1.00 0.00 O ATOM 202 CB ARG A 379 -4.462 -4.902 -3.794 1.00 0.00 C ATOM 203 CG ARG A 379 -4.990 -6.324 -3.903 1.00 0.00 C ATOM 204 CD ARG A 379 -5.941 -6.476 -5.080 1.00 0.00 C ATOM 205 NE ARG A 379 -6.631 -7.763 -5.063 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.157 -8.329 -6.144 1.00 0.00 C ATOM 207 NH1 ARG A 379 -7.071 -7.725 -7.321 1.00 0.00 N ATOM 208 NH2 ARG A 379 -7.769 -9.502 -6.048 1.00 0.00 N ATOM 0 H ARG A 379 -4.066 -2.352 -3.174 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.435 -4.080 -3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.216 -4.537 -4.791 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.535 -4.911 -3.221 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.155 -7.016 -4.017 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.504 -6.594 -2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.675 -5.671 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.384 -6.376 -6.012 1.00 0.00 H new ATOM 0 HE ARG A 379 -6.714 -8.254 -4.173 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -6.600 -6.824 -7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -7.476 -8.162 -8.149 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -7.836 -9.970 -5.144 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.173 -9.936 -6.878 1.00 0.00 H new ATOM 222 N CYS A 380 -4.476 -3.825 -0.916 1.00 0.00 N ATOM 223 CA CYS A 380 -4.424 -4.031 0.526 1.00 0.00 C ATOM 224 C CYS A 380 -4.185 -2.713 1.256 1.00 0.00 C ATOM 225 O CYS A 380 -3.762 -2.699 2.411 1.00 0.00 O ATOM 226 CB CYS A 380 -3.321 -5.031 0.880 1.00 0.00 C ATOM 227 SG CYS A 380 -1.644 -4.478 0.430 1.00 0.00 S ATOM 0 H CYS A 380 -3.651 -3.370 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.386 -4.433 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.352 -5.226 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.527 -5.976 0.378 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.853 -4.614 1.453 1.00 0.00 H new ATOM 232 N ASN A 381 -4.459 -1.606 0.572 1.00 0.00 N ATOM 233 CA ASN A 381 -4.273 -0.282 1.155 1.00 0.00 C ATOM 234 C ASN A 381 -2.964 -0.210 1.934 1.00 0.00 C ATOM 235 O ASN A 381 -2.861 0.506 2.930 1.00 0.00 O ATOM 236 CB ASN A 381 -5.447 0.062 2.074 1.00 0.00 C ATOM 237 CG ASN A 381 -6.765 0.132 1.327 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.870 -0.319 0.187 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.779 0.701 1.970 1.00 0.00 N ATOM 0 H ASN A 381 -4.810 -1.600 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.231 0.444 0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.519 -0.687 2.863 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.256 1.019 2.560 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.691 0.777 1.519 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -7.646 1.061 2.915 1.00 0.00 H new ATOM 246 N ALA A 382 -1.965 -0.955 1.473 1.00 0.00 N ATOM 247 CA ALA A 382 -0.661 -0.974 2.125 1.00 0.00 C ATOM 248 C ALA A 382 -0.158 0.442 2.387 1.00 0.00 C ATOM 249 O ALA A 382 -0.231 1.307 1.514 1.00 0.00 O ATOM 250 CB ALA A 382 0.341 -1.744 1.279 1.00 0.00 C ATOM 0 H ALA A 382 -2.034 -1.554 0.650 1.00 0.00 H new ATOM 0 HA ALA A 382 -0.770 -1.477 3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.310 -1.750 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.006 -2.769 1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.438 -1.266 0.304 1.00 0.00 H new ATOM 256 N GLN A 383 0.351 0.671 3.593 1.00 0.00 N ATOM 257 CA GLN A 383 0.865 1.983 3.968 1.00 0.00 C ATOM 258 C GLN A 383 2.388 2.009 3.907 1.00 0.00 C ATOM 259 O GLN A 383 3.065 1.601 4.851 1.00 0.00 O ATOM 260 CB GLN A 383 0.393 2.355 5.375 1.00 0.00 C ATOM 261 CG GLN A 383 -0.926 3.110 5.394 1.00 0.00 C ATOM 262 CD GLN A 383 -0.740 4.613 5.324 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.497 5.268 6.337 1.00 0.00 O ATOM 264 NE2 GLN A 383 -0.854 5.168 4.123 1.00 0.00 N ATOM 0 H GLN A 383 0.419 -0.034 4.327 1.00 0.00 H new ATOM 0 HA GLN A 383 0.479 2.713 3.257 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.290 1.446 5.967 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.158 2.964 5.857 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.539 2.784 4.553 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.472 2.857 6.303 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -1.056 4.587 3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -0.739 6.176 4.014 1.00 0.00 H new ATOM 273 N PHE A 384 2.922 2.491 2.789 1.00 0.00 N ATOM 274 CA PHE A 384 4.366 2.569 2.604 1.00 0.00 C ATOM 275 C PHE A 384 4.841 4.019 2.631 1.00 0.00 C ATOM 276 O PHE A 384 4.032 4.948 2.644 1.00 0.00 O ATOM 277 CB PHE A 384 4.768 1.914 1.280 1.00 0.00 C ATOM 278 CG PHE A 384 4.607 0.421 1.277 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.462 -0.383 2.013 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.600 -0.179 0.538 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.317 -1.757 2.013 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.449 -1.553 0.534 1.00 0.00 C ATOM 283 CZ PHE A 384 4.309 -2.343 1.272 1.00 0.00 C ATOM 0 H PHE A 384 2.376 2.833 1.998 1.00 0.00 H new ATOM 0 HA PHE A 384 4.841 2.034 3.426 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.166 2.338 0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.808 2.160 1.063 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.252 0.070 2.594 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.925 0.434 -0.041 1.00 0.00 H new ATOM 0 HE1 PHE A 384 5.991 -2.372 2.591 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.660 -2.008 -0.045 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.194 -3.417 1.270 1.00 0.00 H new ATOM 293 N ARG A 385 6.156 4.205 2.640 1.00 0.00 N ATOM 294 CA ARG A 385 6.739 5.541 2.668 1.00 0.00 C ATOM 295 C ARG A 385 7.534 5.814 1.394 1.00 0.00 C ATOM 296 O ARG A 385 7.384 6.864 0.769 1.00 0.00 O ATOM 297 CB ARG A 385 7.644 5.701 3.891 1.00 0.00 C ATOM 298 CG ARG A 385 6.936 5.444 5.210 1.00 0.00 C ATOM 299 CD ARG A 385 5.947 6.551 5.537 1.00 0.00 C ATOM 300 NE ARG A 385 6.619 7.783 5.944 1.00 0.00 N ATOM 301 CZ ARG A 385 6.029 8.973 5.953 1.00 0.00 C ATOM 302 NH1 ARG A 385 4.762 9.092 5.580 1.00 0.00 N ATOM 303 NH2 ARG A 385 6.707 10.047 6.336 1.00 0.00 N ATOM 0 H ARG A 385 6.839 3.447 2.628 1.00 0.00 H new ATOM 0 HA ARG A 385 5.925 6.264 2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.487 5.015 3.801 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.054 6.711 3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 385 6.412 4.489 5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.672 5.365 6.010 1.00 0.00 H new ATOM 0 HD2 ARG A 385 5.323 6.749 4.665 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.283 6.220 6.335 1.00 0.00 H new ATOM 0 HE ARG A 385 7.594 7.726 6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 385 4.238 8.268 5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 385 4.312 10.007 5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 385 7.682 9.959 6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 385 6.254 10.961 6.343 1.00 0.00 H new ATOM 317 N VAL A 386 8.381 4.862 1.016 1.00 0.00 N ATOM 318 CA VAL A 386 9.199 4.999 -0.183 1.00 0.00 C ATOM 319 C VAL A 386 8.491 4.418 -1.402 1.00 0.00 C ATOM 320 O VAL A 386 7.411 3.836 -1.288 1.00 0.00 O ATOM 321 CB VAL A 386 10.562 4.302 -0.015 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.401 5.015 1.034 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.370 2.837 0.350 1.00 0.00 C ATOM 0 H VAL A 386 8.519 3.988 1.523 1.00 0.00 H new ATOM 0 HA VAL A 386 9.361 6.066 -0.335 1.00 0.00 H new ATOM 0 HB VAL A 386 11.094 4.350 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.360 4.508 1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.568 6.047 0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.877 5.001 1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.343 2.360 0.465 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.818 2.765 1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.811 2.335 -0.440 1.00 0.00 H new ATOM 333 N THR A 387 9.105 4.579 -2.570 1.00 0.00 N ATOM 334 CA THR A 387 8.534 4.072 -3.810 1.00 0.00 C ATOM 335 C THR A 387 8.971 2.634 -4.070 1.00 0.00 C ATOM 336 O THR A 387 8.295 1.890 -4.779 1.00 0.00 O ATOM 337 CB THR A 387 8.938 4.944 -5.014 1.00 0.00 C ATOM 338 OG1 THR A 387 8.437 4.370 -6.226 1.00 0.00 O ATOM 339 CG2 THR A 387 10.451 5.081 -5.099 1.00 0.00 C ATOM 0 H THR A 387 9.999 5.057 -2.682 1.00 0.00 H new ATOM 0 HA THR A 387 7.451 4.105 -3.694 1.00 0.00 H new ATOM 0 HB THR A 387 8.506 5.935 -4.877 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.697 4.932 -6.986 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.713 5.701 -5.957 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.826 5.546 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.900 4.094 -5.214 1.00 0.00 H new ATOM 347 N GLU A 388 10.104 2.252 -3.490 1.00 0.00 N ATOM 348 CA GLU A 388 10.630 0.902 -3.659 1.00 0.00 C ATOM 349 C GLU A 388 9.692 -0.129 -3.039 1.00 0.00 C ATOM 350 O GLU A 388 9.317 -1.109 -3.683 1.00 0.00 O ATOM 351 CB GLU A 388 12.019 0.790 -3.028 1.00 0.00 C ATOM 352 CG GLU A 388 12.808 -0.419 -3.504 1.00 0.00 C ATOM 353 CD GLU A 388 13.616 -0.133 -4.755 1.00 0.00 C ATOM 354 OE1 GLU A 388 13.208 0.756 -5.533 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.654 -0.796 -4.956 1.00 0.00 O ATOM 0 H GLU A 388 10.675 2.857 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 388 10.707 0.700 -4.727 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.585 1.694 -3.253 1.00 0.00 H new ATOM 0 HB3 GLU A 388 11.914 0.741 -1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 388 13.479 -0.746 -2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 388 12.121 -1.242 -3.700 1.00 0.00 H new ATOM 362 N ALA A 389 9.319 0.098 -1.784 1.00 0.00 N ATOM 363 CA ALA A 389 8.425 -0.810 -1.076 1.00 0.00 C ATOM 364 C ALA A 389 7.239 -1.203 -1.950 1.00 0.00 C ATOM 365 O ALA A 389 6.968 -2.388 -2.151 1.00 0.00 O ATOM 366 CB ALA A 389 7.941 -0.172 0.218 1.00 0.00 C ATOM 0 H ALA A 389 9.622 0.903 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 389 8.982 -1.715 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.274 -0.861 0.736 1.00 0.00 H new ATOM 0 HB2 ALA A 389 8.796 0.053 0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.405 0.750 -0.009 1.00 0.00 H new ATOM 372 N LEU A 390 6.533 -0.204 -2.467 1.00 0.00 N ATOM 373 CA LEU A 390 5.374 -0.446 -3.319 1.00 0.00 C ATOM 374 C LEU A 390 5.764 -1.255 -4.552 1.00 0.00 C ATOM 375 O LEU A 390 5.208 -2.322 -4.808 1.00 0.00 O ATOM 376 CB LEU A 390 4.743 0.881 -3.745 1.00 0.00 C ATOM 377 CG LEU A 390 3.835 1.553 -2.715 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.495 2.971 -3.147 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.566 0.738 -2.511 1.00 0.00 C ATOM 0 H LEU A 390 6.743 0.782 -2.311 1.00 0.00 H new ATOM 0 HA LEU A 390 4.646 -1.020 -2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.543 1.575 -4.002 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.165 0.711 -4.653 1.00 0.00 H new ATOM 0 HG LEU A 390 4.369 1.602 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.848 3.433 -2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.412 3.552 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 390 2.981 2.945 -4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.931 1.231 -1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.030 0.657 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.827 -0.259 -2.156 1.00 0.00 H new ATOM 391 N ARG A 391 6.726 -0.740 -5.312 1.00 0.00 N ATOM 392 CA ARG A 391 7.192 -1.415 -6.517 1.00 0.00 C ATOM 393 C ARG A 391 7.173 -2.930 -6.334 1.00 0.00 C ATOM 394 O ARG A 391 6.432 -3.638 -7.014 1.00 0.00 O ATOM 395 CB ARG A 391 8.605 -0.951 -6.873 1.00 0.00 C ATOM 396 CG ARG A 391 8.928 -1.064 -8.354 1.00 0.00 C ATOM 397 CD ARG A 391 9.249 -2.497 -8.747 1.00 0.00 C ATOM 398 NE ARG A 391 10.372 -3.036 -7.983 1.00 0.00 N ATOM 399 CZ ARG A 391 10.968 -4.188 -8.267 1.00 0.00 C ATOM 400 NH1 ARG A 391 10.551 -4.919 -9.292 1.00 0.00 N ATOM 401 NH2 ARG A 391 11.984 -4.612 -7.526 1.00 0.00 N ATOM 0 H ARG A 391 7.197 0.143 -5.114 1.00 0.00 H new ATOM 0 HA ARG A 391 6.516 -1.157 -7.332 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.727 0.086 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.326 -1.541 -6.307 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.082 -0.706 -8.940 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.776 -0.422 -8.593 1.00 0.00 H new ATOM 0 HD2 ARG A 391 8.370 -3.122 -8.589 1.00 0.00 H new ATOM 0 HD3 ARG A 391 9.482 -2.538 -9.811 1.00 0.00 H new ATOM 0 HE ARG A 391 10.717 -2.498 -7.188 1.00 0.00 H new ATOM 0 HH11 ARG A 391 9.771 -4.597 -9.864 1.00 0.00 H new ATOM 0 HH12 ARG A 391 11.011 -5.804 -9.508 1.00 0.00 H new ATOM 0 HH21 ARG A 391 12.308 -4.053 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 391 12.441 -5.497 -7.745 1.00 0.00 H new ATOM 415 N GLY A 392 7.993 -3.419 -5.409 1.00 0.00 N ATOM 416 CA GLY A 392 8.056 -4.846 -5.153 1.00 0.00 C ATOM 417 C GLY A 392 6.780 -5.380 -4.532 1.00 0.00 C ATOM 418 O GLY A 392 6.184 -6.331 -5.039 1.00 0.00 O ATOM 0 H GLY A 392 8.615 -2.852 -4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.249 -5.372 -6.088 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.895 -5.056 -4.490 1.00 0.00 H new ATOM 422 N HIS A 393 6.360 -4.769 -3.429 1.00 0.00 N ATOM 423 CA HIS A 393 5.147 -5.190 -2.736 1.00 0.00 C ATOM 424 C HIS A 393 4.023 -5.469 -3.730 1.00 0.00 C ATOM 425 O HIS A 393 3.559 -6.602 -3.854 1.00 0.00 O ATOM 426 CB HIS A 393 4.706 -4.118 -1.738 1.00 0.00 C ATOM 427 CG HIS A 393 3.256 -4.200 -1.374 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.764 -5.086 -0.439 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.190 -3.497 -1.822 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.457 -4.926 -0.330 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.083 -3.968 -1.159 1.00 0.00 N ATOM 0 H HIS A 393 6.841 -3.981 -2.996 1.00 0.00 H new ATOM 0 HA HIS A 393 5.368 -6.110 -2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.305 -4.208 -0.832 1.00 0.00 H new ATOM 0 HB3 HIS A 393 4.911 -3.134 -2.160 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.207 -2.712 -2.563 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.805 -5.484 0.326 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.128 -3.633 -1.286 1.00 0.00 H new ATOM 439 N MET A 394 3.590 -4.428 -4.434 1.00 0.00 N ATOM 440 CA MET A 394 2.521 -4.562 -5.417 1.00 0.00 C ATOM 441 C MET A 394 2.834 -5.676 -6.411 1.00 0.00 C ATOM 442 O MET A 394 2.001 -6.549 -6.661 1.00 0.00 O ATOM 443 CB MET A 394 2.315 -3.241 -6.161 1.00 0.00 C ATOM 444 CG MET A 394 1.939 -2.083 -5.251 1.00 0.00 C ATOM 445 SD MET A 394 2.024 -0.488 -6.086 1.00 0.00 S ATOM 446 CE MET A 394 0.621 -0.610 -7.193 1.00 0.00 C ATOM 0 H MET A 394 3.963 -3.483 -4.342 1.00 0.00 H new ATOM 0 HA MET A 394 1.604 -4.819 -4.887 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.230 -2.989 -6.697 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.533 -3.373 -6.909 1.00 0.00 H new ATOM 0 HG2 MET A 394 0.929 -2.237 -4.872 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.605 -2.073 -4.388 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.476 0.342 -7.703 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.806 -1.392 -7.930 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.274 -0.855 -6.621 1.00 0.00 H new ATOM 456 N CYS A 395 4.036 -5.640 -6.975 1.00 0.00 N ATOM 457 CA CYS A 395 4.457 -6.646 -7.943 1.00 0.00 C ATOM 458 C CYS A 395 3.926 -8.024 -7.561 1.00 0.00 C ATOM 459 O CYS A 395 3.244 -8.679 -8.350 1.00 0.00 O ATOM 460 CB CYS A 395 5.983 -6.684 -8.040 1.00 0.00 C ATOM 461 SG CYS A 395 6.607 -7.405 -9.576 1.00 0.00 S ATOM 0 H CYS A 395 4.736 -4.925 -6.779 1.00 0.00 H new ATOM 0 HA CYS A 395 4.045 -6.374 -8.915 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.368 -5.669 -7.945 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.376 -7.254 -7.198 1.00 0.00 H new ATOM 0 HG CYS A 395 7.907 -7.391 -9.565 1.00 0.00 H new ATOM 467 N TYR A 396 4.244 -8.459 -6.347 1.00 0.00 N ATOM 468 CA TYR A 396 3.802 -9.761 -5.861 1.00 0.00 C ATOM 469 C TYR A 396 2.350 -9.706 -5.398 1.00 0.00 C ATOM 470 O TYR A 396 1.512 -10.490 -5.845 1.00 0.00 O ATOM 471 CB TYR A 396 4.698 -10.231 -4.714 1.00 0.00 C ATOM 472 CG TYR A 396 6.092 -10.619 -5.153 1.00 0.00 C ATOM 473 CD1 TYR A 396 7.053 -9.651 -5.416 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.448 -11.953 -5.304 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.327 -10.000 -5.819 1.00 0.00 C ATOM 476 CE2 TYR A 396 7.720 -12.312 -5.705 1.00 0.00 C ATOM 477 CZ TYR A 396 8.656 -11.332 -5.961 1.00 0.00 C ATOM 478 OH TYR A 396 9.925 -11.684 -6.361 1.00 0.00 O ATOM 0 H TYR A 396 4.806 -7.929 -5.681 1.00 0.00 H new ATOM 0 HA TYR A 396 3.874 -10.472 -6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.768 -9.437 -3.971 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.229 -11.085 -4.225 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.799 -8.607 -5.303 1.00 0.00 H new ATOM 0 HD2 TYR A 396 5.717 -12.723 -5.104 1.00 0.00 H new ATOM 0 HE1 TYR A 396 9.061 -9.235 -6.022 1.00 0.00 H new ATOM 0 HE2 TYR A 396 7.980 -13.354 -5.817 1.00 0.00 H new ATOM 0 HH TYR A 396 9.993 -12.660 -6.411 1.00 0.00 H new ATOM 488 N CYS A 397 2.058 -8.772 -4.498 1.00 0.00 N ATOM 489 CA CYS A 397 0.707 -8.612 -3.972 1.00 0.00 C ATOM 490 C CYS A 397 -0.322 -8.643 -5.098 1.00 0.00 C ATOM 491 O CYS A 397 -1.100 -9.591 -5.216 1.00 0.00 O ATOM 492 CB CYS A 397 0.592 -7.297 -3.198 1.00 0.00 C ATOM 493 SG CYS A 397 -1.116 -6.837 -2.765 1.00 0.00 S ATOM 0 H CYS A 397 2.739 -8.115 -4.118 1.00 0.00 H new ATOM 0 HA CYS A 397 0.506 -9.443 -3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.179 -7.374 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.033 -6.497 -3.794 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.099 -5.822 -1.953 1.00 0.00 H new ATOM 498 N CYS A 398 -0.320 -7.602 -5.923 1.00 0.00 N ATOM 499 CA CYS A 398 -1.254 -7.509 -7.040 1.00 0.00 C ATOM 500 C CYS A 398 -0.517 -7.211 -8.341 1.00 0.00 C ATOM 501 O CYS A 398 -0.393 -6.061 -8.764 1.00 0.00 O ATOM 502 CB CYS A 398 -2.298 -6.424 -6.770 1.00 0.00 C ATOM 503 SG CYS A 398 -3.560 -6.278 -8.056 1.00 0.00 S ATOM 0 H CYS A 398 0.318 -6.810 -5.840 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.758 -8.470 -7.141 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.787 -6.634 -5.819 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.791 -5.465 -6.663 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.468 -5.427 -7.679 1.00 0.00 H new ATOM 509 N PRO A 399 -0.015 -8.270 -8.993 1.00 0.00 N ATOM 510 CA PRO A 399 0.720 -8.148 -10.256 1.00 0.00 C ATOM 511 C PRO A 399 -0.184 -7.740 -11.415 1.00 0.00 C ATOM 512 O PRO A 399 0.287 -7.507 -12.527 1.00 0.00 O ATOM 513 CB PRO A 399 1.275 -9.556 -10.481 1.00 0.00 C ATOM 514 CG PRO A 399 0.344 -10.454 -9.742 1.00 0.00 C ATOM 515 CD PRO A 399 -0.126 -9.670 -8.548 1.00 0.00 C ATOM 0 HA PRO A 399 1.487 -7.375 -10.208 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.306 -9.804 -11.542 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.294 -9.645 -10.103 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.496 -10.748 -10.371 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.848 -11.370 -9.434 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.151 -9.926 -8.278 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.493 -9.863 -7.672 1.00 0.00 H new