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 166:sc= 1.89 USER MOD Set 1.2: A 380 CYS SG : rot -53:sc= 0.733 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -0.913 K(o=2.4,f=-4.5!) USER MOD Set 1.4: A 397 CYS SG : rot 160:sc= 0.00116 USER MOD Set 1.5: A 398 CYS SG : rot -114:sc= 0.666 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -0.0665 X(o=-0.066,f=-0.1) USER MOD Single : A 383 GLN : amide:sc= -0.0763 X(o=-0.076,f=-0.46) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 167:sc= -0.0633 (180deg=-0.372) USER MOD Single : A 395 CYS SG : rot 180:sc= 0 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.485 7.575 -1.971 1.00 0.00 N ATOM 134 CA LYS A 375 0.711 6.279 -2.600 1.00 0.00 C ATOM 135 C LYS A 375 0.190 5.148 -1.719 1.00 0.00 C ATOM 136 O LYS A 375 0.711 4.906 -0.630 1.00 0.00 O ATOM 137 CB LYS A 375 2.203 6.077 -2.877 1.00 0.00 C ATOM 138 CG LYS A 375 2.818 7.177 -3.725 1.00 0.00 C ATOM 139 CD LYS A 375 3.162 8.399 -2.889 1.00 0.00 C ATOM 140 CE LYS A 375 4.059 9.362 -3.652 1.00 0.00 C ATOM 141 NZ LYS A 375 5.486 8.939 -3.614 1.00 0.00 N ATOM 0 HA LYS A 375 0.166 6.261 -3.544 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.736 6.020 -1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.345 5.120 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 375 3.719 6.802 -4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 375 2.123 7.460 -4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.245 8.910 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 375 3.660 8.085 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 375 3.726 9.425 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 375 3.965 10.361 -3.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 6.064 9.621 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 5.811 8.904 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 5.580 7.997 -4.044 1.00 0.00 H new ATOM 155 N ILE A 376 -0.840 4.458 -2.198 1.00 0.00 N ATOM 156 CA ILE A 376 -1.429 3.352 -1.454 1.00 0.00 C ATOM 157 C ILE A 376 -1.850 2.223 -2.390 1.00 0.00 C ATOM 158 O ILE A 376 -2.371 2.466 -3.479 1.00 0.00 O ATOM 159 CB ILE A 376 -2.652 3.810 -0.638 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.256 4.921 0.336 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.260 2.633 0.111 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.437 5.585 1.009 1.00 0.00 C ATOM 0 H ILE A 376 -1.283 4.645 -3.097 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.662 2.988 -0.770 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.401 4.205 -1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.599 4.506 1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.682 5.676 -0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.123 2.973 0.683 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.574 1.871 -0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.518 2.211 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -3.081 6.362 1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.084 6.030 0.253 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.999 4.842 1.574 1.00 0.00 H new ATOM 174 N CYS A 377 -1.622 0.988 -1.957 1.00 0.00 N ATOM 175 CA CYS A 377 -1.979 -0.180 -2.754 1.00 0.00 C ATOM 176 C CYS A 377 -3.494 -0.323 -2.862 1.00 0.00 C ATOM 177 O CYS A 377 -4.202 -0.465 -1.865 1.00 0.00 O ATOM 178 CB CYS A 377 -1.378 -1.446 -2.139 1.00 0.00 C ATOM 179 SG CYS A 377 -1.545 -2.930 -3.182 1.00 0.00 S ATOM 0 H CYS A 377 -1.192 0.770 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.573 -0.043 -3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.321 -1.273 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.858 -1.634 -1.179 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.763 -3.866 -2.733 1.00 0.00 H new ATOM 184 N PRO A 378 -4.005 -0.285 -4.102 1.00 0.00 N ATOM 185 CA PRO A 378 -5.441 -0.409 -4.370 1.00 0.00 C ATOM 186 C PRO A 378 -5.963 -1.815 -4.093 1.00 0.00 C ATOM 187 O PRO A 378 -7.139 -2.105 -4.313 1.00 0.00 O ATOM 188 CB PRO A 378 -5.552 -0.083 -5.861 1.00 0.00 C ATOM 189 CG PRO A 378 -4.214 -0.419 -6.424 1.00 0.00 C ATOM 190 CD PRO A 378 -3.220 -0.118 -5.337 1.00 0.00 C ATOM 0 HA PRO A 378 -6.033 0.246 -3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.340 -0.668 -6.336 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.795 0.968 -6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.166 -1.468 -6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.007 0.171 -7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.371 -0.800 -5.369 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.821 0.892 -5.426 1.00 0.00 H new ATOM 198 N ARG A 379 -5.081 -2.683 -3.607 1.00 0.00 N ATOM 199 CA ARG A 379 -5.454 -4.059 -3.300 1.00 0.00 C ATOM 200 C ARG A 379 -5.549 -4.273 -1.792 1.00 0.00 C ATOM 201 O ARG A 379 -6.627 -4.535 -1.258 1.00 0.00 O ATOM 202 CB ARG A 379 -4.437 -5.032 -3.901 1.00 0.00 C ATOM 203 CG ARG A 379 -4.938 -6.464 -3.982 1.00 0.00 C ATOM 204 CD ARG A 379 -5.856 -6.666 -5.178 1.00 0.00 C ATOM 205 NE ARG A 379 -6.502 -7.976 -5.157 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.438 -8.348 -6.022 1.00 0.00 C ATOM 207 NH1 ARG A 379 -7.837 -7.513 -6.972 1.00 0.00 N ATOM 208 NH2 ARG A 379 -7.978 -9.557 -5.939 1.00 0.00 N ATOM 0 H ARG A 379 -4.104 -2.458 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.433 -4.250 -3.739 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.170 -4.693 -4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.526 -5.008 -3.302 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.089 -7.144 -4.054 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.472 -6.716 -3.066 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.618 -5.886 -5.186 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.281 -6.560 -6.098 1.00 0.00 H new ATOM 0 HE ARG A 379 -6.218 -8.642 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -7.425 -6.583 -7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -8.556 -7.801 -7.635 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -7.674 -10.202 -5.210 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.697 -9.841 -6.604 1.00 0.00 H new ATOM 222 N CYS A 380 -4.413 -4.161 -1.112 1.00 0.00 N ATOM 223 CA CYS A 380 -4.366 -4.342 0.334 1.00 0.00 C ATOM 224 C CYS A 380 -4.604 -3.019 1.057 1.00 0.00 C ATOM 225 O CYS A 380 -5.136 -2.993 2.166 1.00 0.00 O ATOM 226 CB CYS A 380 -3.017 -4.929 0.752 1.00 0.00 C ATOM 227 SG CYS A 380 -1.582 -3.922 0.257 1.00 0.00 S ATOM 0 H CYS A 380 -3.512 -3.946 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.159 -5.036 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.006 -5.050 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -2.916 -5.924 0.319 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.642 -3.678 -1.018 1.00 0.00 H new ATOM 232 N ASN A 381 -4.206 -1.923 0.419 1.00 0.00 N ATOM 233 CA ASN A 381 -4.374 -0.597 1.000 1.00 0.00 C ATOM 234 C ASN A 381 -3.463 -0.413 2.210 1.00 0.00 C ATOM 235 O ASN A 381 -3.916 -0.029 3.288 1.00 0.00 O ATOM 236 CB ASN A 381 -5.833 -0.378 1.408 1.00 0.00 C ATOM 237 CG ASN A 381 -6.803 -0.725 0.295 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.836 -0.065 -0.743 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.599 -1.766 0.508 1.00 0.00 N ATOM 0 H ASN A 381 -3.765 -1.928 -0.501 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.099 0.140 0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.057 -0.986 2.284 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.974 0.663 1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.273 -2.047 -0.205 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -7.537 -2.285 1.384 1.00 0.00 H new ATOM 246 N ALA A 382 -2.177 -0.689 2.022 1.00 0.00 N ATOM 247 CA ALA A 382 -1.202 -0.552 3.097 1.00 0.00 C ATOM 248 C ALA A 382 -0.469 0.783 3.006 1.00 0.00 C ATOM 249 O ALA A 382 -0.463 1.427 1.958 1.00 0.00 O ATOM 250 CB ALA A 382 -0.209 -1.704 3.059 1.00 0.00 C ATOM 0 H ALA A 382 -1.786 -1.009 1.136 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.738 -0.579 4.046 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.513 -1.589 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.741 -2.647 3.180 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.314 -1.702 2.103 1.00 0.00 H new ATOM 256 N GLN A 383 0.145 1.191 4.112 1.00 0.00 N ATOM 257 CA GLN A 383 0.879 2.451 4.156 1.00 0.00 C ATOM 258 C GLN A 383 2.370 2.220 3.929 1.00 0.00 C ATOM 259 O GLN A 383 2.994 1.409 4.613 1.00 0.00 O ATOM 260 CB GLN A 383 0.658 3.147 5.499 1.00 0.00 C ATOM 261 CG GLN A 383 -0.578 4.033 5.529 1.00 0.00 C ATOM 262 CD GLN A 383 -0.400 5.310 4.731 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.677 5.350 3.532 1.00 0.00 O ATOM 264 NE2 GLN A 383 0.065 6.362 5.394 1.00 0.00 N ATOM 0 H GLN A 383 0.149 0.669 4.988 1.00 0.00 H new ATOM 0 HA GLN A 383 0.503 3.090 3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.573 2.392 6.280 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.534 3.751 5.734 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.428 3.477 5.134 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.815 4.285 6.563 1.00 0.00 H new ATOM 0 HE21 GLN A 383 0.281 6.284 6.388 1.00 0.00 H new ATOM 0 HE22 GLN A 383 0.206 7.249 4.910 1.00 0.00 H new ATOM 273 N PHE A 384 2.934 2.939 2.964 1.00 0.00 N ATOM 274 CA PHE A 384 4.352 2.811 2.646 1.00 0.00 C ATOM 275 C PHE A 384 5.027 4.179 2.614 1.00 0.00 C ATOM 276 O PHE A 384 4.381 5.197 2.363 1.00 0.00 O ATOM 277 CB PHE A 384 4.532 2.110 1.298 1.00 0.00 C ATOM 278 CG PHE A 384 3.801 0.802 1.200 1.00 0.00 C ATOM 279 CD1 PHE A 384 2.423 0.773 1.061 1.00 0.00 C ATOM 280 CD2 PHE A 384 4.491 -0.398 1.246 1.00 0.00 C ATOM 281 CE1 PHE A 384 1.747 -0.430 0.972 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.821 -1.604 1.156 1.00 0.00 C ATOM 283 CZ PHE A 384 2.447 -1.619 1.018 1.00 0.00 C ATOM 0 H PHE A 384 2.432 3.616 2.389 1.00 0.00 H new ATOM 0 HA PHE A 384 4.822 2.211 3.426 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.185 2.771 0.504 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.594 1.937 1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 384 1.871 1.700 1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 384 5.566 -0.392 1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 384 0.672 -0.439 0.867 1.00 0.00 H new ATOM 0 HE2 PHE A 384 4.371 -2.533 1.194 1.00 0.00 H new ATOM 0 HZ PHE A 384 1.921 -2.559 0.946 1.00 0.00 H new ATOM 293 N ARG A 385 6.330 4.195 2.873 1.00 0.00 N ATOM 294 CA ARG A 385 7.094 5.437 2.876 1.00 0.00 C ATOM 295 C ARG A 385 7.922 5.570 1.602 1.00 0.00 C ATOM 296 O ARG A 385 7.854 6.584 0.907 1.00 0.00 O ATOM 297 CB ARG A 385 8.009 5.495 4.101 1.00 0.00 C ATOM 298 CG ARG A 385 8.913 6.716 4.128 1.00 0.00 C ATOM 299 CD ARG A 385 9.265 7.117 5.552 1.00 0.00 C ATOM 300 NE ARG A 385 10.347 8.097 5.594 1.00 0.00 N ATOM 301 CZ ARG A 385 11.631 7.780 5.464 1.00 0.00 C ATOM 302 NH1 ARG A 385 11.991 6.516 5.286 1.00 0.00 N ATOM 303 NH2 ARG A 385 12.558 8.729 5.513 1.00 0.00 N ATOM 0 H ARG A 385 6.879 3.362 3.084 1.00 0.00 H new ATOM 0 HA ARG A 385 6.389 6.267 2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.396 5.487 5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.625 4.596 4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 385 9.826 6.506 3.572 1.00 0.00 H new ATOM 0 HG3 ARG A 385 8.418 7.548 3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 385 8.383 7.530 6.041 1.00 0.00 H new ATOM 0 HD3 ARG A 385 9.556 6.231 6.116 1.00 0.00 H new ATOM 0 HE ARG A 385 10.104 9.078 5.731 1.00 0.00 H new ATOM 0 HH11 ARG A 385 11.282 5.784 5.249 1.00 0.00 H new ATOM 0 HH12 ARG A 385 12.977 6.276 5.187 1.00 0.00 H new ATOM 0 HH21 ARG A 385 12.285 9.702 5.651 1.00 0.00 H new ATOM 0 HH22 ARG A 385 13.543 8.485 5.413 1.00 0.00 H new ATOM 317 N VAL A 386 8.705 4.539 1.301 1.00 0.00 N ATOM 318 CA VAL A 386 9.547 4.540 0.110 1.00 0.00 C ATOM 319 C VAL A 386 8.812 3.937 -1.082 1.00 0.00 C ATOM 320 O VAL A 386 8.011 3.014 -0.931 1.00 0.00 O ATOM 321 CB VAL A 386 10.852 3.756 0.345 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.676 4.408 1.445 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.548 2.305 0.684 1.00 0.00 C ATOM 0 H VAL A 386 8.774 3.692 1.865 1.00 0.00 H new ATOM 0 HA VAL A 386 9.791 5.580 -0.105 1.00 0.00 H new ATOM 0 HB VAL A 386 11.437 3.775 -0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.594 3.840 1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.924 5.429 1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 386 11.101 4.422 2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.481 1.766 0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.942 2.262 1.589 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.003 1.845 -0.140 1.00 0.00 H new ATOM 333 N THR A 387 9.090 4.465 -2.270 1.00 0.00 N ATOM 334 CA THR A 387 8.456 3.980 -3.489 1.00 0.00 C ATOM 335 C THR A 387 8.877 2.547 -3.796 1.00 0.00 C ATOM 336 O THR A 387 8.035 1.681 -4.034 1.00 0.00 O ATOM 337 CB THR A 387 8.801 4.873 -4.696 1.00 0.00 C ATOM 338 OG1 THR A 387 8.563 6.248 -4.371 1.00 0.00 O ATOM 339 CG2 THR A 387 7.974 4.484 -5.912 1.00 0.00 C ATOM 0 H THR A 387 9.750 5.229 -2.413 1.00 0.00 H new ATOM 0 HA THR A 387 7.380 4.011 -3.318 1.00 0.00 H new ATOM 0 HB THR A 387 9.855 4.733 -4.934 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.786 6.810 -5.142 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.235 5.129 -6.751 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.179 3.446 -6.174 1.00 0.00 H new ATOM 0 HG23 THR A 387 6.914 4.598 -5.683 1.00 0.00 H new ATOM 347 N GLU A 388 10.184 2.305 -3.787 1.00 0.00 N ATOM 348 CA GLU A 388 10.715 0.975 -4.065 1.00 0.00 C ATOM 349 C GLU A 388 9.810 -0.105 -3.480 1.00 0.00 C ATOM 350 O GLU A 388 9.471 -1.078 -4.154 1.00 0.00 O ATOM 351 CB GLU A 388 12.128 0.837 -3.494 1.00 0.00 C ATOM 352 CG GLU A 388 13.111 1.854 -4.049 1.00 0.00 C ATOM 353 CD GLU A 388 14.494 1.719 -3.441 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.863 0.594 -3.046 1.00 0.00 O ATOM 355 OE2 GLU A 388 15.208 2.741 -3.362 1.00 0.00 O ATOM 0 H GLU A 388 10.894 3.011 -3.591 1.00 0.00 H new ATOM 0 HA GLU A 388 10.754 0.845 -5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.084 0.941 -2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.499 -0.166 -3.704 1.00 0.00 H new ATOM 0 HG2 GLU A 388 13.180 1.735 -5.130 1.00 0.00 H new ATOM 0 HG3 GLU A 388 12.733 2.859 -3.863 1.00 0.00 H new ATOM 362 N ALA A 389 9.423 0.073 -2.221 1.00 0.00 N ATOM 363 CA ALA A 389 8.557 -0.885 -1.546 1.00 0.00 C ATOM 364 C ALA A 389 7.324 -1.199 -2.387 1.00 0.00 C ATOM 365 O ALA A 389 7.077 -2.354 -2.738 1.00 0.00 O ATOM 366 CB ALA A 389 8.145 -0.353 -0.181 1.00 0.00 C ATOM 0 H ALA A 389 9.696 0.872 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 389 9.117 -1.810 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.498 -1.079 0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.034 -0.186 0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.608 0.587 -0.304 1.00 0.00 H new ATOM 372 N LEU A 390 6.553 -0.166 -2.707 1.00 0.00 N ATOM 373 CA LEU A 390 5.345 -0.331 -3.507 1.00 0.00 C ATOM 374 C LEU A 390 5.639 -1.116 -4.782 1.00 0.00 C ATOM 375 O LEU A 390 4.926 -2.061 -5.120 1.00 0.00 O ATOM 376 CB LEU A 390 4.752 1.034 -3.860 1.00 0.00 C ATOM 377 CG LEU A 390 3.934 1.714 -2.762 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.758 3.194 -3.067 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.581 1.036 -2.607 1.00 0.00 C ATOM 0 H LEU A 390 6.743 0.795 -2.424 1.00 0.00 H new ATOM 0 HA LEU A 390 4.621 -0.892 -2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.567 1.700 -4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.117 0.916 -4.738 1.00 0.00 H new ATOM 0 HG LEU A 390 4.476 1.619 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.173 3.662 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.736 3.672 -3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.239 3.310 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.013 1.533 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.033 1.099 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.727 -0.011 -2.342 1.00 0.00 H new ATOM 391 N ARG A 391 6.695 -0.718 -5.485 1.00 0.00 N ATOM 392 CA ARG A 391 7.084 -1.384 -6.722 1.00 0.00 C ATOM 393 C ARG A 391 7.083 -2.900 -6.547 1.00 0.00 C ATOM 394 O ARG A 391 6.337 -3.612 -7.217 1.00 0.00 O ATOM 395 CB ARG A 391 8.470 -0.912 -7.166 1.00 0.00 C ATOM 396 CG ARG A 391 9.048 -1.718 -8.318 1.00 0.00 C ATOM 397 CD ARG A 391 8.663 -1.122 -9.663 1.00 0.00 C ATOM 398 NE ARG A 391 9.511 -1.616 -10.744 1.00 0.00 N ATOM 399 CZ ARG A 391 9.218 -1.475 -12.032 1.00 0.00 C ATOM 400 NH1 ARG A 391 8.103 -0.857 -12.397 1.00 0.00 N ATOM 401 NH2 ARG A 391 10.041 -1.952 -12.957 1.00 0.00 N ATOM 0 H ARG A 391 7.296 0.062 -5.219 1.00 0.00 H new ATOM 0 HA ARG A 391 6.356 -1.124 -7.490 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.411 0.136 -7.461 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.152 -0.966 -6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 391 10.134 -1.752 -8.231 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.691 -2.746 -8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 391 7.622 -1.361 -9.881 1.00 0.00 H new ATOM 0 HD3 ARG A 391 8.736 -0.036 -9.612 1.00 0.00 H new ATOM 0 HE ARG A 391 10.376 -2.096 -10.497 1.00 0.00 H new ATOM 0 HH11 ARG A 391 7.469 -0.489 -11.688 1.00 0.00 H new ATOM 0 HH12 ARG A 391 7.880 -0.750 -13.386 1.00 0.00 H new ATOM 0 HH21 ARG A 391 10.900 -2.428 -12.679 1.00 0.00 H new ATOM 0 HH22 ARG A 391 9.815 -1.843 -13.946 1.00 0.00 H new ATOM 415 N GLY A 392 7.925 -3.387 -5.640 1.00 0.00 N ATOM 416 CA GLY A 392 8.006 -4.814 -5.393 1.00 0.00 C ATOM 417 C GLY A 392 6.779 -5.350 -4.681 1.00 0.00 C ATOM 418 O GLY A 392 6.093 -6.235 -5.193 1.00 0.00 O ATOM 0 H GLY A 392 8.552 -2.818 -5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.130 -5.337 -6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.892 -5.026 -4.794 1.00 0.00 H new ATOM 422 N HIS A 393 6.504 -4.815 -3.496 1.00 0.00 N ATOM 423 CA HIS A 393 5.352 -5.245 -2.712 1.00 0.00 C ATOM 424 C HIS A 393 4.144 -5.493 -3.611 1.00 0.00 C ATOM 425 O HIS A 393 3.509 -6.545 -3.537 1.00 0.00 O ATOM 426 CB HIS A 393 5.007 -4.197 -1.654 1.00 0.00 C ATOM 427 CG HIS A 393 3.591 -4.274 -1.172 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.162 -5.198 -0.243 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.504 -3.535 -1.496 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.872 -5.025 -0.016 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.449 -4.022 -0.764 1.00 0.00 N ATOM 0 H HIS A 393 7.063 -4.083 -3.058 1.00 0.00 H new ATOM 0 HA HIS A 393 5.612 -6.180 -2.215 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.678 -4.317 -0.804 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.188 -3.204 -2.066 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.472 -2.716 -2.199 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.267 -5.605 0.665 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.493 -3.667 -0.793 1.00 0.00 H new ATOM 439 N MET A 394 3.834 -4.518 -4.460 1.00 0.00 N ATOM 440 CA MET A 394 2.703 -4.632 -5.373 1.00 0.00 C ATOM 441 C MET A 394 2.957 -5.711 -6.421 1.00 0.00 C ATOM 442 O MET A 394 2.069 -6.504 -6.737 1.00 0.00 O ATOM 443 CB MET A 394 2.437 -3.291 -6.059 1.00 0.00 C ATOM 444 CG MET A 394 1.873 -2.232 -5.126 1.00 0.00 C ATOM 445 SD MET A 394 1.841 -0.592 -5.874 1.00 0.00 S ATOM 446 CE MET A 394 0.808 -0.892 -7.306 1.00 0.00 C ATOM 0 H MET A 394 4.350 -3.641 -4.534 1.00 0.00 H new ATOM 0 HA MET A 394 1.826 -4.915 -4.791 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.367 -2.923 -6.493 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.740 -3.446 -6.883 1.00 0.00 H new ATOM 0 HG2 MET A 394 0.861 -2.513 -4.833 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.471 -2.200 -4.215 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.504 0.060 -7.741 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.368 -1.466 -8.044 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.077 -1.453 -7.005 1.00 0.00 H new ATOM 456 N CYS A 395 4.172 -5.734 -6.957 1.00 0.00 N ATOM 457 CA CYS A 395 4.542 -6.715 -7.971 1.00 0.00 C ATOM 458 C CYS A 395 4.055 -8.108 -7.584 1.00 0.00 C ATOM 459 O CYS A 395 3.528 -8.846 -8.416 1.00 0.00 O ATOM 460 CB CYS A 395 6.059 -6.729 -8.168 1.00 0.00 C ATOM 461 SG CYS A 395 6.591 -7.406 -9.758 1.00 0.00 S ATOM 0 H CYS A 395 4.918 -5.085 -6.706 1.00 0.00 H new ATOM 0 HA CYS A 395 4.064 -6.430 -8.908 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.436 -5.711 -8.074 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.513 -7.312 -7.367 1.00 0.00 H new ATOM 0 HG CYS A 395 7.889 -7.374 -9.831 1.00 0.00 H new ATOM 467 N TYR A 396 4.236 -8.460 -6.316 1.00 0.00 N ATOM 468 CA TYR A 396 3.818 -9.766 -5.819 1.00 0.00 C ATOM 469 C TYR A 396 2.396 -9.710 -5.270 1.00 0.00 C ATOM 470 O TYR A 396 1.559 -10.554 -5.594 1.00 0.00 O ATOM 471 CB TYR A 396 4.777 -10.252 -4.731 1.00 0.00 C ATOM 472 CG TYR A 396 6.099 -10.751 -5.268 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.170 -11.920 -6.016 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.277 -10.055 -5.028 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.376 -12.381 -6.509 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.487 -10.507 -5.518 1.00 0.00 C ATOM 477 CZ TYR A 396 8.531 -11.671 -6.257 1.00 0.00 C ATOM 478 OH TYR A 396 9.735 -12.126 -6.746 1.00 0.00 O ATOM 0 H TYR A 396 4.669 -7.860 -5.614 1.00 0.00 H new ATOM 0 HA TYR A 396 3.839 -10.467 -6.653 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.963 -9.437 -4.032 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.298 -11.053 -4.167 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.267 -12.478 -6.216 1.00 0.00 H new ATOM 0 HD2 TYR A 396 7.246 -9.144 -4.448 1.00 0.00 H new ATOM 0 HE1 TYR A 396 7.414 -13.292 -7.088 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.393 -9.952 -5.324 1.00 0.00 H new ATOM 0 HH TYR A 396 10.450 -11.510 -6.480 1.00 0.00 H new ATOM 488 N CYS A 397 2.128 -8.710 -4.437 1.00 0.00 N ATOM 489 CA CYS A 397 0.808 -8.542 -3.842 1.00 0.00 C ATOM 490 C CYS A 397 -0.268 -8.460 -4.921 1.00 0.00 C ATOM 491 O CYS A 397 -1.131 -9.334 -5.020 1.00 0.00 O ATOM 492 CB CYS A 397 0.773 -7.282 -2.975 1.00 0.00 C ATOM 493 SG CYS A 397 -0.899 -6.785 -2.452 1.00 0.00 S ATOM 0 H CYS A 397 2.809 -8.003 -4.159 1.00 0.00 H new ATOM 0 HA CYS A 397 0.605 -9.411 -3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.385 -7.447 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.228 -6.461 -3.528 1.00 0.00 H new ATOM 0 HG CYS A 397 -0.816 -6.006 -1.415 1.00 0.00 H new ATOM 498 N CYS A 398 -0.211 -7.405 -5.727 1.00 0.00 N ATOM 499 CA CYS A 398 -1.181 -7.209 -6.799 1.00 0.00 C ATOM 500 C CYS A 398 -0.479 -7.008 -8.138 1.00 0.00 C ATOM 501 O CYS A 398 -0.301 -5.885 -8.611 1.00 0.00 O ATOM 502 CB CYS A 398 -2.074 -6.005 -6.492 1.00 0.00 C ATOM 503 SG CYS A 398 -1.173 -4.452 -6.281 1.00 0.00 S ATOM 0 H CYS A 398 0.496 -6.673 -5.659 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.799 -8.104 -6.865 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.796 -5.887 -7.300 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -2.642 -6.209 -5.584 1.00 0.00 H new ATOM 0 HG CYS A 398 -1.288 -4.047 -5.051 1.00 0.00 H new ATOM 509 N PRO A 399 -0.067 -8.121 -8.763 1.00 0.00 N ATOM 510 CA PRO A 399 0.624 -8.093 -10.056 1.00 0.00 C ATOM 511 C PRO A 399 -0.298 -7.674 -11.196 1.00 0.00 C ATOM 512 O PRO A 399 0.165 -7.265 -12.261 1.00 0.00 O ATOM 513 CB PRO A 399 1.083 -9.541 -10.243 1.00 0.00 C ATOM 514 CG PRO A 399 0.129 -10.349 -9.434 1.00 0.00 C ATOM 515 CD PRO A 399 -0.246 -9.492 -8.257 1.00 0.00 C ATOM 0 HA PRO A 399 1.438 -7.368 -10.069 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.057 -9.832 -11.293 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.108 -9.679 -9.900 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.751 -10.615 -10.019 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.588 -11.282 -9.107 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.273 -9.672 -7.940 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.393 -9.689 -7.396 1.00 0.00 H new