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 -130:sc= 0.159 USER MOD Set 1.2: A 380 CYS SG : rot 179:sc= -1.34! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -0.301 K(o=-3.3,f=-6.9) USER MOD Set 1.4: A 397 CYS SG : rot 170:sc= -1.33 USER MOD Set 1.5: A 398 CYS SG : rot -113:sc= -0.476 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 167:sc= -0.0296 (180deg=-0.293) 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 0.802 7.586 -1.664 1.00 0.00 N ATOM 134 CA LYS A 375 0.855 6.311 -2.370 1.00 0.00 C ATOM 135 C LYS A 375 0.417 5.167 -1.460 1.00 0.00 C ATOM 136 O LYS A 375 0.933 5.010 -0.353 1.00 0.00 O ATOM 137 CB LYS A 375 2.272 6.050 -2.888 1.00 0.00 C ATOM 138 CG LYS A 375 2.712 7.022 -3.968 1.00 0.00 C ATOM 139 CD LYS A 375 2.303 6.542 -5.351 1.00 0.00 C ATOM 140 CE LYS A 375 3.090 7.251 -6.443 1.00 0.00 C ATOM 141 NZ LYS A 375 2.359 7.252 -7.740 1.00 0.00 N ATOM 0 HA LYS A 375 0.169 6.363 -3.215 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.971 6.106 -2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.325 5.035 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.274 8.002 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.794 7.144 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.463 5.466 -5.426 1.00 0.00 H new ATOM 0 HD3 LYS A 375 1.237 6.717 -5.497 1.00 0.00 H new ATOM 0 HE2 LYS A 375 3.290 8.278 -6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 375 4.056 6.762 -6.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 2.927 7.744 -8.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 2.190 6.272 -8.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 1.448 7.741 -7.625 1.00 0.00 H new ATOM 155 N ILE A 376 -0.536 4.372 -1.935 1.00 0.00 N ATOM 156 CA ILE A 376 -1.041 3.242 -1.165 1.00 0.00 C ATOM 157 C ILE A 376 -1.569 2.145 -2.082 1.00 0.00 C ATOM 158 O ILE A 376 -2.201 2.423 -3.102 1.00 0.00 O ATOM 159 CB ILE A 376 -2.162 3.674 -0.201 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.646 4.735 0.774 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.702 2.470 0.556 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.719 5.292 1.683 1.00 0.00 C ATOM 0 H ILE A 376 -0.974 4.489 -2.849 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.203 2.855 -0.585 1.00 0.00 H new ATOM 0 HB ILE A 376 -2.975 4.108 -0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -0.853 4.302 1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.201 5.553 0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.493 2.791 1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.103 1.745 -0.152 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -1.897 2.010 1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.282 6.038 2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.501 5.755 1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.148 4.485 2.277 1.00 0.00 H new ATOM 174 N CYS A 377 -1.308 0.895 -1.712 1.00 0.00 N ATOM 175 CA CYS A 377 -1.758 -0.246 -2.499 1.00 0.00 C ATOM 176 C CYS A 377 -3.279 -0.258 -2.620 1.00 0.00 C ATOM 177 O CYS A 377 -4.003 -0.397 -1.634 1.00 0.00 O ATOM 178 CB CYS A 377 -1.275 -1.552 -1.865 1.00 0.00 C ATOM 179 SG CYS A 377 -0.958 -2.888 -3.062 1.00 0.00 S ATOM 0 H CYS A 377 -0.787 0.647 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.333 -0.156 -3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.360 -1.355 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -2.021 -1.892 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 377 -1.559 -3.972 -2.671 1.00 0.00 H new ATOM 184 N PRO A 378 -3.775 -0.111 -3.857 1.00 0.00 N ATOM 185 CA PRO A 378 -5.214 -0.102 -4.137 1.00 0.00 C ATOM 186 C PRO A 378 -5.851 -1.473 -3.939 1.00 0.00 C ATOM 187 O PRO A 378 -7.033 -1.666 -4.226 1.00 0.00 O ATOM 188 CB PRO A 378 -5.287 0.315 -5.608 1.00 0.00 C ATOM 189 CG PRO A 378 -3.977 -0.099 -6.184 1.00 0.00 C ATOM 190 CD PRO A 378 -2.970 0.059 -5.078 1.00 0.00 C ATOM 0 HA PRO A 378 -5.756 0.563 -3.465 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.116 -0.175 -6.118 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.442 1.389 -5.708 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.013 -1.131 -6.534 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.715 0.520 -7.042 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.179 -0.688 -5.145 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.489 1.037 -5.109 1.00 0.00 H new ATOM 198 N ARG A 379 -5.062 -2.422 -3.447 1.00 0.00 N ATOM 199 CA ARG A 379 -5.549 -3.776 -3.212 1.00 0.00 C ATOM 200 C ARG A 379 -5.641 -4.069 -1.717 1.00 0.00 C ATOM 201 O ARG A 379 -6.686 -4.488 -1.219 1.00 0.00 O ATOM 202 CB ARG A 379 -4.630 -4.796 -3.886 1.00 0.00 C ATOM 203 CG ARG A 379 -5.057 -6.238 -3.668 1.00 0.00 C ATOM 204 CD ARG A 379 -4.169 -7.205 -4.436 1.00 0.00 C ATOM 205 NE ARG A 379 -4.417 -8.594 -4.059 1.00 0.00 N ATOM 206 CZ ARG A 379 -5.399 -9.329 -4.568 1.00 0.00 C ATOM 207 NH1 ARG A 379 -6.221 -8.811 -5.471 1.00 0.00 N ATOM 208 NH2 ARG A 379 -5.560 -10.586 -4.175 1.00 0.00 N ATOM 0 H ARG A 379 -4.082 -2.278 -3.203 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.547 -3.856 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.599 -4.593 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.616 -4.665 -3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -5.018 -6.473 -2.604 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -6.092 -6.364 -3.984 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -4.341 -7.084 -5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -3.123 -6.961 -4.252 1.00 0.00 H new ATOM 0 HE ARG A 379 -3.802 -9.023 -3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -6.100 -7.845 -5.776 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -6.974 -9.378 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -4.929 -10.988 -3.482 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -6.314 -11.150 -4.566 1.00 0.00 H new ATOM 222 N CYS A 380 -4.540 -3.846 -1.007 1.00 0.00 N ATOM 223 CA CYS A 380 -4.495 -4.086 0.430 1.00 0.00 C ATOM 224 C CYS A 380 -4.197 -2.795 1.189 1.00 0.00 C ATOM 225 O CYS A 380 -3.660 -2.824 2.295 1.00 0.00 O ATOM 226 CB CYS A 380 -3.435 -5.140 0.759 1.00 0.00 C ATOM 227 SG CYS A 380 -1.723 -4.585 0.479 1.00 0.00 S ATOM 0 H CYS A 380 -3.667 -3.499 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.473 -4.453 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.544 -5.436 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.621 -6.028 0.155 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.899 -5.536 0.807 1.00 0.00 H new ATOM 232 N ASN A 381 -4.550 -1.666 0.584 1.00 0.00 N ATOM 233 CA ASN A 381 -4.321 -0.364 1.202 1.00 0.00 C ATOM 234 C ASN A 381 -3.068 -0.388 2.071 1.00 0.00 C ATOM 235 O ASN A 381 -3.099 0.012 3.235 1.00 0.00 O ATOM 236 CB ASN A 381 -5.532 0.044 2.043 1.00 0.00 C ATOM 237 CG ASN A 381 -6.672 0.575 1.196 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.422 -0.193 0.594 1.00 0.00 O ATOM 239 ND2 ASN A 381 -6.807 1.895 1.145 1.00 0.00 N ATOM 0 H ASN A 381 -4.995 -1.626 -0.333 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.176 0.368 0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.879 -0.816 2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.231 0.806 2.762 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -7.556 2.310 0.590 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.162 2.494 1.660 1.00 0.00 H new ATOM 246 N ALA A 382 -1.965 -0.860 1.498 1.00 0.00 N ATOM 247 CA ALA A 382 -0.701 -0.934 2.220 1.00 0.00 C ATOM 248 C ALA A 382 -0.126 0.457 2.464 1.00 0.00 C ATOM 249 O ALA A 382 -0.115 1.299 1.566 1.00 0.00 O ATOM 250 CB ALA A 382 0.295 -1.792 1.453 1.00 0.00 C ATOM 0 H ALA A 382 -1.922 -1.197 0.536 1.00 0.00 H new ATOM 0 HA ALA A 382 -0.891 -1.395 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.235 -1.839 2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.107 -2.798 1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.472 -1.354 0.471 1.00 0.00 H new ATOM 256 N GLN A 383 0.349 0.690 3.683 1.00 0.00 N ATOM 257 CA GLN A 383 0.924 1.981 4.044 1.00 0.00 C ATOM 258 C GLN A 383 2.443 1.957 3.910 1.00 0.00 C ATOM 259 O GLN A 383 3.139 1.358 4.729 1.00 0.00 O ATOM 260 CB GLN A 383 0.532 2.355 5.475 1.00 0.00 C ATOM 261 CG GLN A 383 -0.810 3.062 5.573 1.00 0.00 C ATOM 262 CD GLN A 383 -1.040 3.691 6.933 1.00 0.00 C ATOM 263 OE1 GLN A 383 -1.234 2.993 7.928 1.00 0.00 O ATOM 264 NE2 GLN A 383 -1.018 5.018 6.983 1.00 0.00 N ATOM 0 H GLN A 383 0.347 0.003 4.437 1.00 0.00 H new ATOM 0 HA GLN A 383 0.529 2.731 3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.502 1.451 6.083 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.304 2.998 5.898 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.867 3.834 4.806 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.608 2.349 5.367 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -0.854 5.558 6.133 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -1.165 5.497 7.871 1.00 0.00 H new ATOM 273 N PHE A 384 2.951 2.612 2.871 1.00 0.00 N ATOM 274 CA PHE A 384 4.388 2.664 2.628 1.00 0.00 C ATOM 275 C PHE A 384 4.878 4.108 2.575 1.00 0.00 C ATOM 276 O PHE A 384 4.080 5.046 2.584 1.00 0.00 O ATOM 277 CB PHE A 384 4.732 1.948 1.321 1.00 0.00 C ATOM 278 CG PHE A 384 4.656 0.452 1.419 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.454 -0.238 2.318 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.788 -0.266 0.612 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.386 -1.616 2.411 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.715 -1.643 0.700 1.00 0.00 C ATOM 283 CZ PHE A 384 4.516 -2.319 1.600 1.00 0.00 C ATOM 0 H PHE A 384 2.389 3.114 2.184 1.00 0.00 H new ATOM 0 HA PHE A 384 4.890 2.159 3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.052 2.288 0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.738 2.233 1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.137 0.307 2.953 1.00 0.00 H new ATOM 0 HD2 PHE A 384 3.161 0.257 -0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.012 -2.142 3.117 1.00 0.00 H new ATOM 0 HE2 PHE A 384 3.033 -2.190 0.066 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.462 -3.395 1.670 1.00 0.00 H new ATOM 293 N ARG A 385 6.195 4.278 2.521 1.00 0.00 N ATOM 294 CA ARG A 385 6.792 5.607 2.468 1.00 0.00 C ATOM 295 C ARG A 385 7.620 5.781 1.198 1.00 0.00 C ATOM 296 O ARG A 385 7.558 6.821 0.542 1.00 0.00 O ATOM 297 CB ARG A 385 7.670 5.844 3.698 1.00 0.00 C ATOM 298 CG ARG A 385 6.882 6.182 4.953 1.00 0.00 C ATOM 299 CD ARG A 385 6.232 4.945 5.553 1.00 0.00 C ATOM 300 NE ARG A 385 5.096 5.283 6.407 1.00 0.00 N ATOM 301 CZ ARG A 385 4.114 4.435 6.693 1.00 0.00 C ATOM 302 NH1 ARG A 385 4.129 3.206 6.196 1.00 0.00 N ATOM 303 NH2 ARG A 385 3.114 4.816 7.477 1.00 0.00 N ATOM 0 H ARG A 385 6.869 3.512 2.513 1.00 0.00 H new ATOM 0 HA ARG A 385 5.985 6.340 2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.268 4.952 3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.366 6.656 3.486 1.00 0.00 H new ATOM 0 HG2 ARG A 385 7.545 6.639 5.688 1.00 0.00 H new ATOM 0 HG3 ARG A 385 6.114 6.918 4.715 1.00 0.00 H new ATOM 0 HD2 ARG A 385 5.899 4.285 4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 385 6.971 4.393 6.134 1.00 0.00 H new ATOM 0 HE ARG A 385 5.054 6.221 6.805 1.00 0.00 H new ATOM 0 HH11 ARG A 385 4.896 2.909 5.592 1.00 0.00 H new ATOM 0 HH12 ARG A 385 3.374 2.557 6.417 1.00 0.00 H new ATOM 0 HH21 ARG A 385 3.098 5.761 7.861 1.00 0.00 H new ATOM 0 HH22 ARG A 385 2.361 4.164 7.696 1.00 0.00 H new ATOM 317 N VAL A 386 8.394 4.756 0.858 1.00 0.00 N ATOM 318 CA VAL A 386 9.234 4.795 -0.334 1.00 0.00 C ATOM 319 C VAL A 386 8.637 3.952 -1.455 1.00 0.00 C ATOM 320 O VAL A 386 8.304 2.783 -1.258 1.00 0.00 O ATOM 321 CB VAL A 386 10.659 4.294 -0.033 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.350 5.215 0.961 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.622 2.866 0.489 1.00 0.00 C ATOM 0 H VAL A 386 8.457 3.888 1.391 1.00 0.00 H new ATOM 0 HA VAL A 386 9.283 5.836 -0.653 1.00 0.00 H new ATOM 0 HB VAL A 386 11.232 4.303 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.356 4.845 1.162 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.410 6.221 0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.781 5.240 1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.637 2.528 0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 386 10.033 2.829 1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.169 2.216 -0.260 1.00 0.00 H new ATOM 333 N THR A 387 8.504 4.553 -2.633 1.00 0.00 N ATOM 334 CA THR A 387 7.946 3.859 -3.787 1.00 0.00 C ATOM 335 C THR A 387 8.521 2.452 -3.913 1.00 0.00 C ATOM 336 O THR A 387 7.802 1.504 -4.226 1.00 0.00 O ATOM 337 CB THR A 387 8.217 4.630 -5.092 1.00 0.00 C ATOM 338 OG1 THR A 387 7.695 3.902 -6.209 1.00 0.00 O ATOM 339 CG2 THR A 387 9.708 4.863 -5.284 1.00 0.00 C ATOM 0 H THR A 387 8.775 5.520 -2.813 1.00 0.00 H new ATOM 0 HA THR A 387 6.870 3.797 -3.628 1.00 0.00 H new ATOM 0 HB THR A 387 7.720 5.598 -5.026 1.00 0.00 H new ATOM 0 HG1 THR A 387 7.870 4.400 -7.035 1.00 0.00 H new ATOM 0 HG21 THR A 387 9.874 5.409 -6.212 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.096 5.443 -4.447 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.223 3.904 -5.330 1.00 0.00 H new ATOM 347 N GLU A 388 9.821 2.325 -3.665 1.00 0.00 N ATOM 348 CA GLU A 388 10.491 1.033 -3.751 1.00 0.00 C ATOM 349 C GLU A 388 9.628 -0.070 -3.145 1.00 0.00 C ATOM 350 O GLU A 388 9.362 -1.087 -3.784 1.00 0.00 O ATOM 351 CB GLU A 388 11.844 1.087 -3.038 1.00 0.00 C ATOM 352 CG GLU A 388 12.828 0.034 -3.520 1.00 0.00 C ATOM 353 CD GLU A 388 14.134 0.060 -2.749 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.120 -0.275 -1.546 1.00 0.00 O ATOM 355 OE2 GLU A 388 15.170 0.414 -3.350 1.00 0.00 O ATOM 0 H GLU A 388 10.430 3.100 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 388 10.652 0.806 -4.805 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.282 2.075 -3.182 1.00 0.00 H new ATOM 0 HB3 GLU A 388 11.686 0.962 -1.967 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.374 -0.952 -3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 388 13.032 0.191 -4.579 1.00 0.00 H new ATOM 362 N ALA A 389 9.194 0.141 -1.906 1.00 0.00 N ATOM 363 CA ALA A 389 8.360 -0.833 -1.213 1.00 0.00 C ATOM 364 C ALA A 389 7.153 -1.223 -2.060 1.00 0.00 C ATOM 365 O ALA A 389 6.920 -2.404 -2.321 1.00 0.00 O ATOM 366 CB ALA A 389 7.908 -0.280 0.130 1.00 0.00 C ATOM 0 H ALA A 389 9.406 0.977 -1.362 1.00 0.00 H new ATOM 0 HA ALA A 389 8.956 -1.729 -1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.286 -1.018 0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 389 8.781 -0.058 0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.333 0.633 -0.027 1.00 0.00 H new ATOM 372 N LEU A 390 6.387 -0.225 -2.485 1.00 0.00 N ATOM 373 CA LEU A 390 5.202 -0.463 -3.302 1.00 0.00 C ATOM 374 C LEU A 390 5.563 -1.217 -4.578 1.00 0.00 C ATOM 375 O LEU A 390 4.863 -2.146 -4.981 1.00 0.00 O ATOM 376 CB LEU A 390 4.525 0.862 -3.654 1.00 0.00 C ATOM 377 CG LEU A 390 3.641 1.474 -2.566 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.367 2.940 -2.863 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.337 0.701 -2.442 1.00 0.00 C ATOM 0 H LEU A 390 6.565 0.758 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 390 4.510 -1.075 -2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.299 1.584 -3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 390 3.917 0.711 -4.546 1.00 0.00 H new ATOM 0 HG LEU A 390 4.171 1.410 -1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.737 3.359 -2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.310 3.486 -2.901 1.00 0.00 H new ATOM 0 HD13 LEU A 390 2.858 3.028 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.720 1.150 -1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.803 0.734 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.552 -0.335 -2.182 1.00 0.00 H new ATOM 391 N ARG A 391 6.661 -0.812 -5.208 1.00 0.00 N ATOM 392 CA ARG A 391 7.117 -1.450 -6.437 1.00 0.00 C ATOM 393 C ARG A 391 7.141 -2.968 -6.285 1.00 0.00 C ATOM 394 O ARG A 391 6.449 -3.685 -7.006 1.00 0.00 O ATOM 395 CB ARG A 391 8.509 -0.942 -6.815 1.00 0.00 C ATOM 396 CG ARG A 391 8.536 0.527 -7.206 1.00 0.00 C ATOM 397 CD ARG A 391 7.909 0.751 -8.573 1.00 0.00 C ATOM 398 NE ARG A 391 7.737 2.171 -8.870 1.00 0.00 N ATOM 399 CZ ARG A 391 8.725 2.964 -9.268 1.00 0.00 C ATOM 400 NH1 ARG A 391 9.950 2.479 -9.417 1.00 0.00 N ATOM 401 NH2 ARG A 391 8.489 4.245 -9.519 1.00 0.00 N ATOM 0 H ARG A 391 7.251 -0.045 -4.887 1.00 0.00 H new ATOM 0 HA ARG A 391 6.416 -1.193 -7.231 1.00 0.00 H new ATOM 0 HB2 ARG A 391 9.184 -1.098 -5.974 1.00 0.00 H new ATOM 0 HB3 ARG A 391 8.891 -1.537 -7.645 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.001 1.113 -6.459 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.566 0.884 -7.214 1.00 0.00 H new ATOM 0 HD2 ARG A 391 8.536 0.294 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 391 6.941 0.252 -8.614 1.00 0.00 H new ATOM 0 HE ARG A 391 6.807 2.576 -8.766 1.00 0.00 H new ATOM 0 HH11 ARG A 391 10.135 1.494 -9.226 1.00 0.00 H new ATOM 0 HH12 ARG A 391 10.707 3.091 -9.723 1.00 0.00 H new ATOM 0 HH21 ARG A 391 7.548 4.622 -9.406 1.00 0.00 H new ATOM 0 HH22 ARG A 391 9.249 4.853 -9.825 1.00 0.00 H new ATOM 415 N GLY A 392 7.945 -3.450 -5.342 1.00 0.00 N ATOM 416 CA GLY A 392 8.045 -4.880 -5.113 1.00 0.00 C ATOM 417 C GLY A 392 6.789 -5.457 -4.491 1.00 0.00 C ATOM 418 O GLY A 392 6.175 -6.368 -5.046 1.00 0.00 O ATOM 0 H GLY A 392 8.528 -2.876 -4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.242 -5.383 -6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.895 -5.082 -4.461 1.00 0.00 H new ATOM 422 N HIS A 393 6.407 -4.928 -3.333 1.00 0.00 N ATOM 423 CA HIS A 393 5.216 -5.397 -2.634 1.00 0.00 C ATOM 424 C HIS A 393 4.053 -5.581 -3.604 1.00 0.00 C ATOM 425 O HIS A 393 3.361 -6.598 -3.572 1.00 0.00 O ATOM 426 CB HIS A 393 4.825 -4.413 -1.531 1.00 0.00 C ATOM 427 CG HIS A 393 3.395 -4.532 -1.101 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.001 -5.242 0.013 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.263 -4.025 -1.642 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.688 -5.169 0.138 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.216 -4.435 -0.853 1.00 0.00 N ATOM 0 H HIS A 393 6.905 -4.174 -2.859 1.00 0.00 H new ATOM 0 HA HIS A 393 5.446 -6.363 -2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.470 -4.573 -0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.007 -3.397 -1.881 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.195 -3.412 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.101 -5.631 0.918 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.233 -4.209 -1.008 1.00 0.00 H new ATOM 439 N MET A 394 3.845 -4.590 -4.465 1.00 0.00 N ATOM 440 CA MET A 394 2.766 -4.643 -5.445 1.00 0.00 C ATOM 441 C MET A 394 3.031 -5.726 -6.486 1.00 0.00 C ATOM 442 O MET A 394 2.120 -6.455 -6.882 1.00 0.00 O ATOM 443 CB MET A 394 2.605 -3.286 -6.132 1.00 0.00 C ATOM 444 CG MET A 394 2.119 -2.187 -5.201 1.00 0.00 C ATOM 445 SD MET A 394 2.153 -0.558 -5.973 1.00 0.00 S ATOM 446 CE MET A 394 0.960 -0.782 -7.290 1.00 0.00 C ATOM 0 H MET A 394 4.409 -3.741 -4.504 1.00 0.00 H new ATOM 0 HA MET A 394 1.843 -4.887 -4.920 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.562 -2.990 -6.562 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.902 -3.388 -6.959 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.102 -2.412 -4.880 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.740 -2.174 -4.306 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.696 0.188 -7.711 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.392 -1.410 -8.069 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.065 -1.260 -6.893 1.00 0.00 H new ATOM 456 N CYS A 395 4.280 -5.825 -6.926 1.00 0.00 N ATOM 457 CA CYS A 395 4.664 -6.818 -7.923 1.00 0.00 C ATOM 458 C CYS A 395 4.138 -8.199 -7.544 1.00 0.00 C ATOM 459 O CYS A 395 3.565 -8.905 -8.374 1.00 0.00 O ATOM 460 CB CYS A 395 6.185 -6.861 -8.071 1.00 0.00 C ATOM 461 SG CYS A 395 6.753 -7.404 -9.700 1.00 0.00 S ATOM 0 H CYS A 395 5.045 -5.230 -6.608 1.00 0.00 H new ATOM 0 HA CYS A 395 4.222 -6.530 -8.877 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.587 -5.868 -7.870 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.594 -7.530 -7.314 1.00 0.00 H new ATOM 0 HG CYS A 395 8.053 -7.405 -9.728 1.00 0.00 H new ATOM 467 N TYR A 396 4.339 -8.578 -6.287 1.00 0.00 N ATOM 468 CA TYR A 396 3.889 -9.877 -5.800 1.00 0.00 C ATOM 469 C TYR A 396 2.433 -9.815 -5.348 1.00 0.00 C ATOM 470 O TYR A 396 1.630 -10.689 -5.676 1.00 0.00 O ATOM 471 CB TYR A 396 4.773 -10.345 -4.643 1.00 0.00 C ATOM 472 CG TYR A 396 6.179 -10.708 -5.065 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.486 -11.993 -5.496 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.201 -9.767 -5.032 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.770 -12.330 -5.882 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.486 -10.094 -5.417 1.00 0.00 C ATOM 477 CZ TYR A 396 8.766 -11.377 -5.841 1.00 0.00 C ATOM 478 OH TYR A 396 10.046 -11.707 -6.224 1.00 0.00 O ATOM 0 H TYR A 396 4.810 -8.005 -5.587 1.00 0.00 H new ATOM 0 HA TYR A 396 3.966 -10.591 -6.620 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.820 -9.557 -3.891 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.310 -11.211 -4.170 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.708 -12.741 -5.530 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.986 -8.762 -4.699 1.00 0.00 H new ATOM 0 HE1 TYR A 396 7.992 -13.334 -6.214 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.268 -9.350 -5.386 1.00 0.00 H new ATOM 0 HH TYR A 396 10.626 -10.922 -6.137 1.00 0.00 H new ATOM 488 N CYS A 397 2.099 -8.774 -4.593 1.00 0.00 N ATOM 489 CA CYS A 397 0.740 -8.594 -4.095 1.00 0.00 C ATOM 490 C CYS A 397 -0.243 -8.416 -5.248 1.00 0.00 C ATOM 491 O CYS A 397 -0.997 -9.331 -5.581 1.00 0.00 O ATOM 492 CB CYS A 397 0.672 -7.384 -3.162 1.00 0.00 C ATOM 493 SG CYS A 397 -1.021 -6.875 -2.725 1.00 0.00 S ATOM 0 H CYS A 397 2.751 -8.042 -4.312 1.00 0.00 H new ATOM 0 HA CYS A 397 0.463 -9.489 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.218 -7.613 -2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.181 -6.545 -3.636 1.00 0.00 H new ATOM 0 HG CYS A 397 -0.976 -5.985 -1.779 1.00 0.00 H new ATOM 498 N CYS A 398 -0.228 -7.234 -5.854 1.00 0.00 N ATOM 499 CA CYS A 398 -1.119 -6.936 -6.970 1.00 0.00 C ATOM 500 C CYS A 398 -0.335 -6.812 -8.272 1.00 0.00 C ATOM 501 O CYS A 398 -0.049 -5.714 -8.751 1.00 0.00 O ATOM 502 CB CYS A 398 -1.892 -5.644 -6.701 1.00 0.00 C ATOM 503 SG CYS A 398 -0.848 -4.175 -6.555 1.00 0.00 S ATOM 0 H CYS A 398 0.391 -6.467 -5.592 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.826 -7.760 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.609 -5.488 -7.507 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -2.466 -5.761 -5.782 1.00 0.00 H new ATOM 0 HG CYS A 398 -0.893 -3.730 -5.334 1.00 0.00 H new ATOM 509 N PRO A 399 0.022 -7.963 -8.860 1.00 0.00 N ATOM 510 CA PRO A 399 0.779 -8.010 -10.114 1.00 0.00 C ATOM 511 C PRO A 399 -0.048 -7.545 -11.308 1.00 0.00 C ATOM 512 O PRO A 399 0.469 -7.405 -12.416 1.00 0.00 O ATOM 513 CB PRO A 399 1.137 -9.492 -10.257 1.00 0.00 C ATOM 514 CG PRO A 399 0.084 -10.212 -9.488 1.00 0.00 C ATOM 515 CD PRO A 399 -0.285 -9.308 -8.345 1.00 0.00 C ATOM 0 HA PRO A 399 1.645 -7.348 -10.092 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.143 -9.799 -11.303 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.130 -9.700 -9.858 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.783 -10.422 -10.115 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.453 -11.171 -9.124 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.338 -9.406 -8.079 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.293 -9.537 -7.449 1.00 0.00 H new