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 65:sc= 1.55 USER MOD Set 1.2: A 380 CYS SG : rot -60:sc= 1.25 USER MOD Set 1.3: A 393 HIS : no HD1:sc= -1.61 K(o=0.3,f=-6.3!) USER MOD Set 1.4: A 397 CYS SG : rot 171:sc= 0.00315 USER MOD Set 1.5: A 398 CYS SG : rot -116:sc= -0.896 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -1.52 K(o=-1.5,f=-4.3!) USER MOD Single : A 383 GLN : amide:sc= -0.365 K(o=-0.37,f=-2.6!) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 150:sc= 0 (180deg=-0.0371) 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 0.118 7.675 -1.241 1.00 0.00 N ATOM 134 CA LYS A 375 0.341 6.382 -1.879 1.00 0.00 C ATOM 135 C LYS A 375 -0.203 5.249 -1.015 1.00 0.00 C ATOM 136 O LYS A 375 0.227 5.063 0.124 1.00 0.00 O ATOM 137 CB LYS A 375 1.834 6.169 -2.138 1.00 0.00 C ATOM 138 CG LYS A 375 2.366 6.964 -3.318 1.00 0.00 C ATOM 139 CD LYS A 375 1.934 6.355 -4.641 1.00 0.00 C ATOM 140 CE LYS A 375 2.065 7.352 -5.783 1.00 0.00 C ATOM 141 NZ LYS A 375 3.412 7.297 -6.415 1.00 0.00 N ATOM 0 HA LYS A 375 -0.191 6.377 -2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.392 6.445 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.016 5.109 -2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.009 7.992 -3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.454 7.001 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.541 5.475 -4.853 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.900 6.018 -4.567 1.00 0.00 H new ATOM 0 HE2 LYS A 375 1.303 7.146 -6.534 1.00 0.00 H new ATOM 0 HE3 LYS A 375 1.880 8.359 -5.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 3.461 7.991 -7.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 4.138 7.518 -5.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 3.579 6.343 -6.795 1.00 0.00 H new ATOM 155 N ILE A 376 -1.148 4.494 -1.564 1.00 0.00 N ATOM 156 CA ILE A 376 -1.748 3.377 -0.844 1.00 0.00 C ATOM 157 C ILE A 376 -2.224 2.294 -1.807 1.00 0.00 C ATOM 158 O ILE A 376 -3.181 2.491 -2.556 1.00 0.00 O ATOM 159 CB ILE A 376 -2.936 3.838 0.021 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.481 4.895 1.029 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.561 2.650 0.737 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.622 5.539 1.785 1.00 0.00 C ATOM 0 H ILE A 376 -1.515 4.635 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.974 2.968 -0.195 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.689 4.284 -0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.797 4.435 1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.921 5.669 0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.399 2.991 1.344 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.916 1.928 0.002 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.816 2.179 1.378 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -3.226 6.278 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -4.295 6.029 1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -4.169 4.775 2.338 1.00 0.00 H new ATOM 174 N CYS A 377 -1.550 1.149 -1.780 1.00 0.00 N ATOM 175 CA CYS A 377 -1.904 0.033 -2.648 1.00 0.00 C ATOM 176 C CYS A 377 -3.415 -0.040 -2.852 1.00 0.00 C ATOM 177 O CYS A 377 -4.187 -0.200 -1.906 1.00 0.00 O ATOM 178 CB CYS A 377 -1.394 -1.282 -2.057 1.00 0.00 C ATOM 179 SG CYS A 377 -1.673 -2.734 -3.122 1.00 0.00 S ATOM 0 H CYS A 377 -0.755 0.970 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.432 0.195 -3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.326 -1.189 -1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.882 -1.450 -1.097 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.972 -2.615 -4.211 1.00 0.00 H new ATOM 184 N PRO A 378 -3.849 0.079 -4.115 1.00 0.00 N ATOM 185 CA PRO A 378 -5.269 0.029 -4.473 1.00 0.00 C ATOM 186 C PRO A 378 -5.862 -1.365 -4.298 1.00 0.00 C ATOM 187 O PRO A 378 -7.015 -1.609 -4.654 1.00 0.00 O ATOM 188 CB PRO A 378 -5.278 0.432 -5.950 1.00 0.00 C ATOM 189 CG PRO A 378 -3.923 0.067 -6.450 1.00 0.00 C ATOM 190 CD PRO A 378 -2.985 0.272 -5.292 1.00 0.00 C ATOM 0 HA PRO A 378 -5.872 0.677 -3.837 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.058 -0.095 -6.499 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.470 1.498 -6.068 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -3.899 -0.967 -6.793 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.639 0.691 -7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.163 -0.444 -5.309 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.541 1.267 -5.306 1.00 0.00 H new ATOM 198 N ARG A 379 -5.067 -2.276 -3.747 1.00 0.00 N ATOM 199 CA ARG A 379 -5.513 -3.647 -3.526 1.00 0.00 C ATOM 200 C ARG A 379 -5.616 -3.950 -2.034 1.00 0.00 C ATOM 201 O ARG A 379 -6.705 -4.192 -1.512 1.00 0.00 O ATOM 202 CB ARG A 379 -4.553 -4.633 -4.193 1.00 0.00 C ATOM 203 CG ARG A 379 -4.874 -6.089 -3.899 1.00 0.00 C ATOM 204 CD ARG A 379 -6.071 -6.569 -4.706 1.00 0.00 C ATOM 205 NE ARG A 379 -5.985 -7.994 -5.016 1.00 0.00 N ATOM 206 CZ ARG A 379 -6.826 -8.620 -5.832 1.00 0.00 C ATOM 207 NH1 ARG A 379 -7.809 -7.950 -6.417 1.00 0.00 N ATOM 208 NH2 ARG A 379 -6.684 -9.919 -6.065 1.00 0.00 N ATOM 0 H ARG A 379 -4.111 -2.090 -3.445 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.502 -3.757 -3.971 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.575 -4.475 -5.271 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.537 -4.419 -3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.007 -6.708 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.079 -6.210 -2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.987 -6.374 -4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -6.135 -5.999 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.239 -8.538 -4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -7.921 -6.952 -6.241 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -8.453 -8.433 -7.043 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -5.928 -10.438 -5.617 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -7.330 -10.398 -6.692 1.00 0.00 H new ATOM 222 N CYS A 380 -4.475 -3.938 -1.353 1.00 0.00 N ATOM 223 CA CYS A 380 -4.435 -4.213 0.078 1.00 0.00 C ATOM 224 C CYS A 380 -4.596 -2.927 0.884 1.00 0.00 C ATOM 225 O CYS A 380 -4.995 -2.957 2.047 1.00 0.00 O ATOM 226 CB CYS A 380 -3.119 -4.898 0.450 1.00 0.00 C ATOM 227 SG CYS A 380 -1.640 -3.871 0.171 1.00 0.00 S ATOM 0 H CYS A 380 -3.565 -3.741 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.264 -4.878 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.156 -5.185 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.024 -5.817 -0.128 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.558 -3.562 -1.089 1.00 0.00 H new ATOM 232 N ASN A 381 -4.284 -1.798 0.255 1.00 0.00 N ATOM 233 CA ASN A 381 -4.394 -0.501 0.913 1.00 0.00 C ATOM 234 C ASN A 381 -3.510 -0.444 2.155 1.00 0.00 C ATOM 235 O ASN A 381 -3.982 -0.151 3.253 1.00 0.00 O ATOM 236 CB ASN A 381 -5.849 -0.222 1.296 1.00 0.00 C ATOM 237 CG ASN A 381 -6.611 0.490 0.195 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.021 0.972 -0.772 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.929 0.560 0.338 1.00 0.00 N ATOM 0 H ASN A 381 -3.953 -1.755 -0.709 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.056 0.263 0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.347 -1.163 1.529 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.874 0.384 2.202 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -8.495 1.028 -0.370 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -8.376 0.146 1.156 1.00 0.00 H new ATOM 246 N ALA A 382 -2.224 -0.726 1.972 1.00 0.00 N ATOM 247 CA ALA A 382 -1.273 -0.704 3.076 1.00 0.00 C ATOM 248 C ALA A 382 -0.549 0.636 3.151 1.00 0.00 C ATOM 249 O ALA A 382 -0.795 1.530 2.342 1.00 0.00 O ATOM 250 CB ALA A 382 -0.270 -1.840 2.932 1.00 0.00 C ATOM 0 H ALA A 382 -1.817 -0.972 1.070 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.829 -0.840 4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.434 -1.811 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.798 -2.794 2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.273 -1.729 1.993 1.00 0.00 H new ATOM 256 N GLN A 383 0.343 0.768 4.128 1.00 0.00 N ATOM 257 CA GLN A 383 1.100 2.001 4.308 1.00 0.00 C ATOM 258 C GLN A 383 2.561 1.804 3.917 1.00 0.00 C ATOM 259 O GLN A 383 3.207 0.848 4.347 1.00 0.00 O ATOM 260 CB GLN A 383 1.008 2.473 5.760 1.00 0.00 C ATOM 261 CG GLN A 383 -0.399 2.859 6.187 1.00 0.00 C ATOM 262 CD GLN A 383 -1.211 1.671 6.664 1.00 0.00 C ATOM 263 OE1 GLN A 383 -1.876 1.001 5.873 1.00 0.00 O ATOM 264 NE2 GLN A 383 -1.160 1.402 7.963 1.00 0.00 N ATOM 0 H GLN A 383 0.559 0.037 4.806 1.00 0.00 H new ATOM 0 HA GLN A 383 0.668 2.762 3.658 1.00 0.00 H new ATOM 0 HB2 GLN A 383 1.373 1.681 6.414 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.668 3.329 5.897 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.342 3.599 6.985 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.912 3.332 5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -0.596 1.984 8.583 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -1.685 0.614 8.342 1.00 0.00 H new ATOM 273 N PHE A 384 3.077 2.715 3.098 1.00 0.00 N ATOM 274 CA PHE A 384 4.461 2.641 2.647 1.00 0.00 C ATOM 275 C PHE A 384 5.107 4.024 2.642 1.00 0.00 C ATOM 276 O PHE A 384 4.427 5.037 2.481 1.00 0.00 O ATOM 277 CB PHE A 384 4.532 2.029 1.246 1.00 0.00 C ATOM 278 CG PHE A 384 3.877 0.680 1.148 1.00 0.00 C ATOM 279 CD1 PHE A 384 2.497 0.568 1.106 1.00 0.00 C ATOM 280 CD2 PHE A 384 4.641 -0.474 1.097 1.00 0.00 C ATOM 281 CE1 PHE A 384 1.891 -0.672 1.016 1.00 0.00 C ATOM 282 CE2 PHE A 384 4.042 -1.716 1.006 1.00 0.00 C ATOM 283 CZ PHE A 384 2.665 -1.815 0.965 1.00 0.00 C ATOM 0 H PHE A 384 2.557 3.513 2.733 1.00 0.00 H new ATOM 0 HA PHE A 384 5.009 2.005 3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.057 2.707 0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.577 1.939 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 384 1.888 1.459 1.144 1.00 0.00 H new ATOM 0 HD2 PHE A 384 5.718 -0.402 1.129 1.00 0.00 H new ATOM 0 HE1 PHE A 384 0.814 -0.747 0.986 1.00 0.00 H new ATOM 0 HE2 PHE A 384 4.650 -2.608 0.967 1.00 0.00 H new ATOM 0 HZ PHE A 384 2.194 -2.784 0.893 1.00 0.00 H new ATOM 293 N ARG A 385 6.423 4.056 2.821 1.00 0.00 N ATOM 294 CA ARG A 385 7.161 5.314 2.840 1.00 0.00 C ATOM 295 C ARG A 385 7.935 5.509 1.539 1.00 0.00 C ATOM 296 O ARG A 385 7.764 6.513 0.848 1.00 0.00 O ATOM 297 CB ARG A 385 8.123 5.347 4.028 1.00 0.00 C ATOM 298 CG ARG A 385 8.589 6.747 4.395 1.00 0.00 C ATOM 299 CD ARG A 385 9.323 6.758 5.727 1.00 0.00 C ATOM 300 NE ARG A 385 8.410 6.597 6.856 1.00 0.00 N ATOM 301 CZ ARG A 385 8.763 6.797 8.121 1.00 0.00 C ATOM 302 NH1 ARG A 385 10.002 7.165 8.417 1.00 0.00 N ATOM 303 NH2 ARG A 385 7.876 6.630 9.093 1.00 0.00 N ATOM 0 H ARG A 385 7.000 3.226 2.955 1.00 0.00 H new ATOM 0 HA ARG A 385 6.442 6.127 2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.635 4.897 4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.993 4.732 3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 385 9.245 7.130 3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.730 7.416 4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 385 10.061 5.956 5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 385 9.869 7.696 5.833 1.00 0.00 H new ATOM 0 HE ARG A 385 7.449 6.316 6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 385 10.687 7.295 7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 385 10.270 7.318 9.389 1.00 0.00 H new ATOM 0 HH21 ARG A 385 6.922 6.348 8.870 1.00 0.00 H new ATOM 0 HH22 ARG A 385 8.148 6.784 10.064 1.00 0.00 H new ATOM 317 N VAL A 386 8.787 4.543 1.213 1.00 0.00 N ATOM 318 CA VAL A 386 9.587 4.609 -0.004 1.00 0.00 C ATOM 319 C VAL A 386 8.866 3.946 -1.172 1.00 0.00 C ATOM 320 O VAL A 386 8.305 2.858 -1.035 1.00 0.00 O ATOM 321 CB VAL A 386 10.958 3.933 0.188 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.762 4.652 1.260 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.783 2.463 0.537 1.00 0.00 C ATOM 0 H VAL A 386 8.941 3.705 1.774 1.00 0.00 H new ATOM 0 HA VAL A 386 9.739 5.665 -0.226 1.00 0.00 H new ATOM 0 HB VAL A 386 11.510 3.997 -0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.727 4.161 1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.918 5.689 0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 386 11.218 4.622 2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.762 2.001 0.669 1.00 0.00 H new ATOM 0 HG22 VAL A 386 10.212 2.374 1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.250 1.959 -0.269 1.00 0.00 H new ATOM 333 N THR A 387 8.884 4.609 -2.325 1.00 0.00 N ATOM 334 CA THR A 387 8.231 4.085 -3.518 1.00 0.00 C ATOM 335 C THR A 387 8.698 2.666 -3.822 1.00 0.00 C ATOM 336 O THR A 387 7.884 1.768 -4.035 1.00 0.00 O ATOM 337 CB THR A 387 8.503 4.976 -4.744 1.00 0.00 C ATOM 338 OG1 THR A 387 8.192 6.340 -4.437 1.00 0.00 O ATOM 339 CG2 THR A 387 7.678 4.520 -5.939 1.00 0.00 C ATOM 0 H THR A 387 9.344 5.510 -2.457 1.00 0.00 H new ATOM 0 HA THR A 387 7.160 4.077 -3.314 1.00 0.00 H new ATOM 0 HB THR A 387 9.560 4.892 -4.999 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.369 6.900 -5.221 1.00 0.00 H new ATOM 0 HG21 THR A 387 7.887 5.165 -6.793 1.00 0.00 H new ATOM 0 HG22 THR A 387 7.937 3.491 -6.189 1.00 0.00 H new ATOM 0 HG23 THR A 387 6.618 4.577 -5.692 1.00 0.00 H new ATOM 347 N GLU A 388 10.013 2.471 -3.840 1.00 0.00 N ATOM 348 CA GLU A 388 10.587 1.160 -4.118 1.00 0.00 C ATOM 349 C GLU A 388 9.716 0.050 -3.536 1.00 0.00 C ATOM 350 O GLU A 388 9.437 -0.947 -4.201 1.00 0.00 O ATOM 351 CB GLU A 388 12.002 1.066 -3.545 1.00 0.00 C ATOM 352 CG GLU A 388 12.079 1.376 -2.059 1.00 0.00 C ATOM 353 CD GLU A 388 13.504 1.412 -1.544 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.286 2.261 -2.019 1.00 0.00 O ATOM 355 OE2 GLU A 388 13.838 0.590 -0.664 1.00 0.00 O ATOM 0 H GLU A 388 10.700 3.204 -3.665 1.00 0.00 H new ATOM 0 HA GLU A 388 10.632 1.034 -5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.389 0.062 -3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.650 1.756 -4.086 1.00 0.00 H new ATOM 0 HG2 GLU A 388 11.603 2.338 -1.867 1.00 0.00 H new ATOM 0 HG3 GLU A 388 11.515 0.625 -1.505 1.00 0.00 H new ATOM 362 N ALA A 389 9.289 0.232 -2.291 1.00 0.00 N ATOM 363 CA ALA A 389 8.449 -0.752 -1.619 1.00 0.00 C ATOM 364 C ALA A 389 7.220 -1.088 -2.457 1.00 0.00 C ATOM 365 O ALA A 389 6.983 -2.249 -2.792 1.00 0.00 O ATOM 366 CB ALA A 389 8.032 -0.241 -0.248 1.00 0.00 C ATOM 0 H ALA A 389 9.511 1.052 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 389 9.031 -1.665 -1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.405 -0.986 0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 389 8.920 -0.058 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.472 0.687 -0.361 1.00 0.00 H new ATOM 372 N LEU A 390 6.442 -0.065 -2.793 1.00 0.00 N ATOM 373 CA LEU A 390 5.235 -0.252 -3.592 1.00 0.00 C ATOM 374 C LEU A 390 5.536 -1.061 -4.850 1.00 0.00 C ATOM 375 O LEU A 390 4.795 -1.980 -5.201 1.00 0.00 O ATOM 376 CB LEU A 390 4.638 1.103 -3.974 1.00 0.00 C ATOM 377 CG LEU A 390 3.808 1.799 -2.895 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.381 3.183 -3.360 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.594 0.958 -2.530 1.00 0.00 C ATOM 0 H LEU A 390 6.625 0.902 -2.525 1.00 0.00 H new ATOM 0 HA LEU A 390 4.512 -0.804 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.452 1.768 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.011 0.966 -4.855 1.00 0.00 H new ATOM 0 HG LEU A 390 4.426 1.912 -2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.791 3.663 -2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.265 3.785 -3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 390 2.780 3.093 -4.265 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.015 1.469 -1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.973 0.812 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.922 -0.011 -2.153 1.00 0.00 H new ATOM 391 N ARG A 391 6.628 -0.715 -5.523 1.00 0.00 N ATOM 392 CA ARG A 391 7.027 -1.410 -6.741 1.00 0.00 C ATOM 393 C ARG A 391 7.064 -2.919 -6.519 1.00 0.00 C ATOM 394 O ARG A 391 6.313 -3.667 -7.144 1.00 0.00 O ATOM 395 CB ARG A 391 8.398 -0.918 -7.208 1.00 0.00 C ATOM 396 CG ARG A 391 8.328 0.235 -8.196 1.00 0.00 C ATOM 397 CD ARG A 391 7.971 1.540 -7.503 1.00 0.00 C ATOM 398 NE ARG A 391 7.336 2.488 -8.415 1.00 0.00 N ATOM 399 CZ ARG A 391 6.053 2.435 -8.755 1.00 0.00 C ATOM 400 NH1 ARG A 391 5.272 1.485 -8.260 1.00 0.00 N ATOM 401 NH2 ARG A 391 5.549 3.333 -9.591 1.00 0.00 N ATOM 0 H ARG A 391 7.252 0.042 -5.246 1.00 0.00 H new ATOM 0 HA ARG A 391 6.288 -1.192 -7.512 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.978 -0.606 -6.339 1.00 0.00 H new ATOM 0 HB3 ARG A 391 8.935 -1.748 -7.668 1.00 0.00 H new ATOM 0 HG2 ARG A 391 9.288 0.341 -8.702 1.00 0.00 H new ATOM 0 HG3 ARG A 391 7.586 0.014 -8.963 1.00 0.00 H new ATOM 0 HD2 ARG A 391 7.301 1.336 -6.668 1.00 0.00 H new ATOM 0 HD3 ARG A 391 8.873 1.987 -7.085 1.00 0.00 H new ATOM 0 HE ARG A 391 7.909 3.232 -8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 391 5.656 0.793 -7.617 1.00 0.00 H new ATOM 0 HH12 ARG A 391 4.287 1.446 -8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 391 6.147 4.065 -9.974 1.00 0.00 H new ATOM 0 HH22 ARG A 391 4.564 3.291 -9.851 1.00 0.00 H new ATOM 415 N GLY A 392 7.944 -3.359 -5.625 1.00 0.00 N ATOM 416 CA GLY A 392 8.063 -4.776 -5.336 1.00 0.00 C ATOM 417 C GLY A 392 6.833 -5.333 -4.647 1.00 0.00 C ATOM 418 O GLY A 392 6.212 -6.278 -5.137 1.00 0.00 O ATOM 0 H GLY A 392 8.577 -2.759 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.233 -5.320 -6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.936 -4.943 -4.705 1.00 0.00 H new ATOM 422 N HIS A 393 6.480 -4.749 -3.507 1.00 0.00 N ATOM 423 CA HIS A 393 5.317 -5.194 -2.748 1.00 0.00 C ATOM 424 C HIS A 393 4.122 -5.423 -3.670 1.00 0.00 C ATOM 425 O HIS A 393 3.381 -6.392 -3.511 1.00 0.00 O ATOM 426 CB HIS A 393 4.958 -4.166 -1.675 1.00 0.00 C ATOM 427 CG HIS A 393 3.534 -4.250 -1.217 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.119 -5.084 -0.200 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.427 -3.597 -1.642 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.817 -4.941 -0.021 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.374 -4.045 -0.884 1.00 0.00 N ATOM 0 H HIS A 393 6.983 -3.966 -3.088 1.00 0.00 H new ATOM 0 HA HIS A 393 5.568 -6.139 -2.266 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.616 -4.304 -0.817 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.147 -3.166 -2.064 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.381 -2.861 -2.431 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.218 -5.467 0.707 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.406 -3.736 -0.973 1.00 0.00 H new ATOM 439 N MET A 394 3.943 -4.524 -4.632 1.00 0.00 N ATOM 440 CA MET A 394 2.839 -4.629 -5.579 1.00 0.00 C ATOM 441 C MET A 394 3.059 -5.789 -6.545 1.00 0.00 C ATOM 442 O MET A 394 2.143 -6.566 -6.816 1.00 0.00 O ATOM 443 CB MET A 394 2.683 -3.322 -6.360 1.00 0.00 C ATOM 444 CG MET A 394 2.203 -2.159 -5.508 1.00 0.00 C ATOM 445 SD MET A 394 0.405 -2.027 -5.460 1.00 0.00 S ATOM 446 CE MET A 394 0.082 -1.233 -7.033 1.00 0.00 C ATOM 0 H MET A 394 4.548 -3.715 -4.776 1.00 0.00 H new ATOM 0 HA MET A 394 1.926 -4.818 -5.015 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.641 -3.061 -6.810 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.979 -3.478 -7.177 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.582 -2.277 -4.493 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.621 -1.231 -5.898 1.00 0.00 H new ATOM 0 HE1 MET A 394 -0.896 -1.542 -7.402 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.096 -0.151 -6.904 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.849 -1.523 -7.751 1.00 0.00 H new ATOM 456 N CYS A 395 4.278 -5.899 -7.061 1.00 0.00 N ATOM 457 CA CYS A 395 4.618 -6.964 -7.998 1.00 0.00 C ATOM 458 C CYS A 395 4.157 -8.319 -7.471 1.00 0.00 C ATOM 459 O CYS A 395 3.671 -9.159 -8.229 1.00 0.00 O ATOM 460 CB CYS A 395 6.126 -6.987 -8.251 1.00 0.00 C ATOM 461 SG CYS A 395 6.627 -8.037 -9.636 1.00 0.00 S ATOM 0 H CYS A 395 5.047 -5.264 -6.847 1.00 0.00 H new ATOM 0 HA CYS A 395 4.103 -6.766 -8.938 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.468 -5.969 -8.439 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.630 -7.331 -7.348 1.00 0.00 H new ATOM 0 HG CYS A 395 7.919 -7.989 -9.772 1.00 0.00 H new ATOM 467 N TYR A 396 4.316 -8.527 -6.169 1.00 0.00 N ATOM 468 CA TYR A 396 3.920 -9.781 -5.541 1.00 0.00 C ATOM 469 C TYR A 396 2.477 -9.714 -5.051 1.00 0.00 C ATOM 470 O TYR A 396 1.659 -10.578 -5.371 1.00 0.00 O ATOM 471 CB TYR A 396 4.852 -10.108 -4.372 1.00 0.00 C ATOM 472 CG TYR A 396 6.285 -10.349 -4.790 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.616 -11.405 -5.629 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.308 -9.521 -4.344 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.924 -11.630 -6.013 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.618 -9.737 -4.724 1.00 0.00 C ATOM 477 CZ TYR A 396 8.922 -10.793 -5.558 1.00 0.00 C ATOM 478 OH TYR A 396 10.226 -11.013 -5.937 1.00 0.00 O ATOM 0 H TYR A 396 4.717 -7.843 -5.528 1.00 0.00 H new ATOM 0 HA TYR A 396 3.995 -10.571 -6.289 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.824 -9.287 -3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.479 -10.993 -3.857 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.837 -12.062 -5.988 1.00 0.00 H new ATOM 0 HD2 TYR A 396 7.075 -8.695 -3.689 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.164 -12.456 -6.666 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.401 -9.082 -4.370 1.00 0.00 H new ATOM 0 HH TYR A 396 10.804 -10.334 -5.531 1.00 0.00 H new ATOM 488 N CYS A 397 2.170 -8.682 -4.274 1.00 0.00 N ATOM 489 CA CYS A 397 0.826 -8.499 -3.739 1.00 0.00 C ATOM 490 C CYS A 397 -0.217 -8.576 -4.850 1.00 0.00 C ATOM 491 O CYS A 397 -0.999 -9.524 -4.916 1.00 0.00 O ATOM 492 CB CYS A 397 0.720 -7.154 -3.017 1.00 0.00 C ATOM 493 SG CYS A 397 -0.987 -6.646 -2.638 1.00 0.00 S ATOM 0 H CYS A 397 2.834 -7.958 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 397 0.633 -9.302 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.287 -7.207 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.188 -6.386 -3.632 1.00 0.00 H new ATOM 0 HG CYS A 397 -0.967 -5.602 -1.864 1.00 0.00 H new ATOM 498 N CYS A 398 -0.221 -7.572 -5.720 1.00 0.00 N ATOM 499 CA CYS A 398 -1.168 -7.525 -6.829 1.00 0.00 C ATOM 500 C CYS A 398 -0.438 -7.388 -8.161 1.00 0.00 C ATOM 501 O CYS A 398 -0.284 -6.294 -8.703 1.00 0.00 O ATOM 502 CB CYS A 398 -2.142 -6.360 -6.645 1.00 0.00 C ATOM 503 SG CYS A 398 -1.341 -4.768 -6.341 1.00 0.00 S ATOM 0 H CYS A 398 0.420 -6.780 -5.679 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.728 -8.460 -6.837 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.765 -6.277 -7.536 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -2.807 -6.585 -5.811 1.00 0.00 H new ATOM 0 HG CYS A 398 -1.658 -4.342 -5.154 1.00 0.00 H new ATOM 509 N PRO A 399 0.023 -8.526 -8.702 1.00 0.00 N ATOM 510 CA PRO A 399 0.746 -8.559 -9.977 1.00 0.00 C ATOM 511 C PRO A 399 -0.159 -8.246 -11.164 1.00 0.00 C ATOM 512 O PRO A 399 0.287 -8.240 -12.311 1.00 0.00 O ATOM 513 CB PRO A 399 1.255 -10.000 -10.059 1.00 0.00 C ATOM 514 CG PRO A 399 0.306 -10.785 -9.220 1.00 0.00 C ATOM 515 CD PRO A 399 -0.125 -9.866 -8.111 1.00 0.00 C ATOM 0 HA PRO A 399 1.537 -7.810 -10.017 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.264 -10.359 -11.088 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.275 -10.081 -9.684 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.551 -11.117 -9.807 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.785 -11.679 -8.822 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.153 -10.059 -7.806 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.498 -9.986 -7.225 1.00 0.00 H new