USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 198 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 371 ASN : amide:sc= -0.727 K(o=-0.89,f=-2!) USER MOD Set 1.2: A 374 LYS NZ :NH3+ -135:sc= -0.159 (180deg=-2.41!) USER MOD Set 2.1: A 357 CYS SG : rot -172:sc= 0.274 USER MOD Set 2.2: A 360 CYS SG : rot -95:sc= 0.223 USER MOD Set 2.3: A 373 HIS : no HE2:sc= 0.207 K(o=0.68,f=-4.1) USER MOD Set 2.4: A 377 HIS : no HE2:sc= -0.0208 K(o=0.68,f=-0.78) USER MOD Single : A 354 GLN : amide:sc= -0.899 X(o=-0.9,f=-0.78) USER MOD Single : A 362 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= -0.0332 X(o=-0.033,f=0) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.276 -13.172 -4.780 1.00 0.00 N ATOM 151 CA GLN A 354 -1.784 -12.152 -3.870 1.00 0.00 C ATOM 152 C GLN A 354 -0.877 -10.926 -3.864 1.00 0.00 C ATOM 153 O GLN A 354 0.192 -10.929 -4.476 1.00 0.00 O ATOM 154 CB GLN A 354 -1.908 -12.717 -2.454 1.00 0.00 C ATOM 155 CG GLN A 354 -0.574 -12.870 -1.742 1.00 0.00 C ATOM 156 CD GLN A 354 0.341 -13.869 -2.424 1.00 0.00 C ATOM 157 OE1 GLN A 354 1.487 -13.557 -2.749 1.00 0.00 O ATOM 158 NE2 GLN A 354 -0.162 -15.077 -2.645 1.00 0.00 N ATOM 0 HA GLN A 354 -2.771 -11.849 -4.220 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.552 -12.063 -1.866 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.399 -13.689 -2.501 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.078 -11.901 -1.696 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.749 -13.187 -0.714 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -1.117 -15.292 -2.359 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.407 -15.791 -3.101 1.00 0.00 H new ATOM 167 N VAL A 355 -1.309 -9.879 -3.168 1.00 0.00 N ATOM 168 CA VAL A 355 -0.535 -8.647 -3.082 1.00 0.00 C ATOM 169 C VAL A 355 0.403 -8.670 -1.880 1.00 0.00 C ATOM 170 O VAL A 355 0.012 -9.063 -0.782 1.00 0.00 O ATOM 171 CB VAL A 355 -1.452 -7.414 -2.978 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.639 -6.133 -3.083 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.530 -7.461 -4.052 1.00 0.00 C ATOM 0 H VAL A 355 -2.191 -9.860 -2.656 1.00 0.00 H new ATOM 0 HA VAL A 355 0.053 -8.578 -3.998 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.940 -7.427 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.304 -5.273 -3.007 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.092 -6.099 -2.275 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.121 -6.108 -4.042 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.169 -6.583 -3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.062 -7.473 -5.037 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.131 -8.361 -3.925 1.00 0.00 H new ATOM 183 N ALA A 356 1.644 -8.247 -2.097 1.00 0.00 N ATOM 184 CA ALA A 356 2.638 -8.217 -1.032 1.00 0.00 C ATOM 185 C ALA A 356 3.365 -6.877 -0.996 1.00 0.00 C ATOM 186 O ALA A 356 4.323 -6.659 -1.739 1.00 0.00 O ATOM 187 CB ALA A 356 3.633 -9.355 -1.206 1.00 0.00 C ATOM 0 H ALA A 356 1.985 -7.920 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 356 2.119 -8.345 -0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.370 -9.320 -0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.105 -10.308 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.138 -9.253 -2.167 1.00 0.00 H new ATOM 193 N CYS A 357 2.903 -5.981 -0.130 1.00 0.00 N ATOM 194 CA CYS A 357 3.508 -4.661 0.001 1.00 0.00 C ATOM 195 C CYS A 357 4.961 -4.772 0.456 1.00 0.00 C ATOM 196 O CYS A 357 5.240 -4.898 1.648 1.00 0.00 O ATOM 197 CB CYS A 357 2.714 -3.810 0.995 1.00 0.00 C ATOM 198 SG CYS A 357 3.093 -2.030 0.917 1.00 0.00 S ATOM 0 H CYS A 357 2.111 -6.145 0.492 1.00 0.00 H new ATOM 0 HA CYS A 357 3.487 -4.180 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.649 -3.953 0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.913 -4.169 2.005 1.00 0.00 H new ATOM 0 HG CYS A 357 2.502 -1.417 1.899 1.00 0.00 H new ATOM 203 N GLU A 358 5.881 -4.723 -0.502 1.00 0.00 N ATOM 204 CA GLU A 358 7.304 -4.818 -0.199 1.00 0.00 C ATOM 205 C GLU A 358 7.790 -3.568 0.529 1.00 0.00 C ATOM 206 O GLU A 358 8.801 -3.600 1.232 1.00 0.00 O ATOM 207 CB GLU A 358 8.109 -5.018 -1.485 1.00 0.00 C ATOM 208 CG GLU A 358 7.925 -3.901 -2.498 1.00 0.00 C ATOM 209 CD GLU A 358 6.943 -4.264 -3.595 1.00 0.00 C ATOM 210 OE1 GLU A 358 7.355 -4.940 -4.561 1.00 0.00 O ATOM 211 OE2 GLU A 358 5.762 -3.873 -3.487 1.00 0.00 O ATOM 0 H GLU A 358 5.667 -4.618 -1.494 1.00 0.00 H new ATOM 0 HA GLU A 358 7.454 -5.678 0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 358 9.166 -5.098 -1.233 1.00 0.00 H new ATOM 0 HB3 GLU A 358 7.818 -5.964 -1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.576 -3.005 -1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 358 8.889 -3.658 -2.944 1.00 0.00 H new ATOM 218 N ILE A 359 7.063 -2.469 0.356 1.00 0.00 N ATOM 219 CA ILE A 359 7.420 -1.210 0.997 1.00 0.00 C ATOM 220 C ILE A 359 7.631 -1.396 2.495 1.00 0.00 C ATOM 221 O ILE A 359 8.758 -1.334 2.987 1.00 0.00 O ATOM 222 CB ILE A 359 6.337 -0.137 0.771 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.097 0.069 -0.726 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.741 1.171 1.434 1.00 0.00 C ATOM 225 CD1 ILE A 359 5.033 1.100 -1.030 1.00 0.00 C ATOM 0 H ILE A 359 6.224 -2.425 -0.222 1.00 0.00 H new ATOM 0 HA ILE A 359 8.352 -0.876 0.541 1.00 0.00 H new ATOM 0 HB ILE A 359 5.407 -0.479 1.225 1.00 0.00 H new ATOM 0 HG12 ILE A 359 7.032 0.373 -1.197 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.809 -0.882 -1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.966 1.919 1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.866 1.013 2.505 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.681 1.520 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.916 1.194 -2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 359 4.087 0.788 -0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 359 5.329 2.062 -0.612 1.00 0.00 H new ATOM 237 N CYS A 360 6.539 -1.625 3.217 1.00 0.00 N ATOM 238 CA CYS A 360 6.603 -1.822 4.660 1.00 0.00 C ATOM 239 C CYS A 360 6.559 -3.307 5.009 1.00 0.00 C ATOM 240 O CYS A 360 7.167 -3.745 5.984 1.00 0.00 O ATOM 241 CB CYS A 360 5.448 -1.091 5.348 1.00 0.00 C ATOM 242 SG CYS A 360 3.796 -1.613 4.783 1.00 0.00 S ATOM 0 H CYS A 360 5.599 -1.679 2.826 1.00 0.00 H new ATOM 0 HA CYS A 360 7.548 -1.411 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.520 -1.251 6.424 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.557 -0.020 5.178 1.00 0.00 H new ATOM 0 HG CYS A 360 3.384 -0.810 3.847 1.00 0.00 H new ATOM 247 N GLY A 361 5.834 -4.077 4.203 1.00 0.00 N ATOM 248 CA GLY A 361 5.723 -5.505 4.443 1.00 0.00 C ATOM 249 C GLY A 361 4.346 -5.906 4.931 1.00 0.00 C ATOM 250 O GLY A 361 4.156 -6.191 6.113 1.00 0.00 O ATOM 0 H GLY A 361 5.322 -3.738 3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 361 5.950 -6.043 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.468 -5.805 5.180 1.00 0.00 H new ATOM 254 N LYS A 362 3.380 -5.927 4.019 1.00 0.00 N ATOM 255 CA LYS A 362 2.011 -6.295 4.361 1.00 0.00 C ATOM 256 C LYS A 362 1.376 -7.124 3.249 1.00 0.00 C ATOM 257 O LYS A 362 1.460 -6.769 2.073 1.00 0.00 O ATOM 258 CB LYS A 362 1.173 -5.041 4.620 1.00 0.00 C ATOM 259 CG LYS A 362 1.596 -4.271 5.859 1.00 0.00 C ATOM 260 CD LYS A 362 0.824 -4.723 7.087 1.00 0.00 C ATOM 261 CE LYS A 362 -0.640 -4.320 7.004 1.00 0.00 C ATOM 262 NZ LYS A 362 -1.249 -4.164 8.354 1.00 0.00 N ATOM 0 H LYS A 362 3.520 -5.693 3.036 1.00 0.00 H new ATOM 0 HA LYS A 362 2.040 -6.899 5.268 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.241 -4.384 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.126 -5.328 4.721 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.664 -4.410 6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 362 1.435 -3.205 5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.899 -5.806 7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 362 1.272 -4.288 7.980 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.728 -3.382 6.455 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -1.193 -5.072 6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -2.247 -3.889 8.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -1.188 -5.066 8.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -0.738 -3.428 8.882 1.00 0.00 H new ATOM 276 N ILE A 363 0.741 -8.227 3.629 1.00 0.00 N ATOM 277 CA ILE A 363 0.089 -9.104 2.663 1.00 0.00 C ATOM 278 C ILE A 363 -1.407 -8.820 2.585 1.00 0.00 C ATOM 279 O ILE A 363 -2.056 -8.571 3.601 1.00 0.00 O ATOM 280 CB ILE A 363 0.302 -10.587 3.017 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.791 -10.881 3.206 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.287 -11.480 1.935 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.626 -10.582 1.980 1.00 0.00 C ATOM 0 H ILE A 363 0.664 -8.535 4.598 1.00 0.00 H new ATOM 0 HA ILE A 363 0.545 -8.901 1.694 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.212 -10.798 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.166 -10.293 4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.915 -11.930 3.473 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.128 -12.525 2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.356 -11.286 1.846 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.201 -11.269 0.983 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.671 -10.814 2.186 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.277 -11.190 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.532 -9.527 1.724 1.00 0.00 H new ATOM 295 N PHE A 364 -1.949 -8.862 1.372 1.00 0.00 N ATOM 296 CA PHE A 364 -3.370 -8.611 1.161 1.00 0.00 C ATOM 297 C PHE A 364 -3.954 -9.602 0.159 1.00 0.00 C ATOM 298 O PHE A 364 -3.229 -10.396 -0.440 1.00 0.00 O ATOM 299 CB PHE A 364 -3.588 -7.179 0.666 1.00 0.00 C ATOM 300 CG PHE A 364 -2.985 -6.136 1.563 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.628 -5.750 2.728 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.776 -5.542 1.241 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.076 -4.791 3.556 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.219 -4.582 2.065 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.870 -4.205 3.223 1.00 0.00 C ATOM 0 H PHE A 364 -1.426 -9.067 0.521 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.882 -8.741 2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -3.161 -7.079 -0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.658 -6.994 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.572 -6.204 2.992 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -1.263 -5.832 0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.587 -4.500 4.462 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.275 -4.127 1.803 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.437 -3.454 3.867 1.00 0.00 H new ATOM 315 N ARG A 365 -5.270 -9.550 -0.016 1.00 0.00 N ATOM 316 CA ARG A 365 -5.953 -10.444 -0.944 1.00 0.00 C ATOM 317 C ARG A 365 -5.870 -9.914 -2.372 1.00 0.00 C ATOM 318 O ARG A 365 -5.347 -10.582 -3.263 1.00 0.00 O ATOM 319 CB ARG A 365 -7.418 -10.613 -0.537 1.00 0.00 C ATOM 320 CG ARG A 365 -8.046 -11.902 -1.043 1.00 0.00 C ATOM 321 CD ARG A 365 -7.669 -13.087 -0.168 1.00 0.00 C ATOM 322 NE ARG A 365 -7.961 -14.362 -0.818 1.00 0.00 N ATOM 323 CZ ARG A 365 -7.512 -15.531 -0.377 1.00 0.00 C ATOM 324 NH1 ARG A 365 -6.756 -15.587 0.711 1.00 0.00 N ATOM 325 NH2 ARG A 365 -7.820 -16.649 -1.023 1.00 0.00 N ATOM 0 H ARG A 365 -5.885 -8.899 0.472 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.457 -11.414 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.490 -10.586 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.991 -9.767 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -9.131 -11.795 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -7.723 -12.088 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -6.607 -13.037 0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -8.212 -13.028 0.775 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.542 -14.354 -1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -6.518 -14.731 1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -6.412 -16.486 1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -8.402 -16.611 -1.860 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -7.474 -17.546 -0.683 1.00 0.00 H new ATOM 339 N ASP A 366 -6.388 -8.709 -2.581 1.00 0.00 N ATOM 340 CA ASP A 366 -6.371 -8.088 -3.901 1.00 0.00 C ATOM 341 C ASP A 366 -5.737 -6.702 -3.841 1.00 0.00 C ATOM 342 O ASP A 366 -5.369 -6.221 -2.769 1.00 0.00 O ATOM 343 CB ASP A 366 -7.792 -7.988 -4.459 1.00 0.00 C ATOM 344 CG ASP A 366 -8.779 -7.457 -3.439 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.482 -6.420 -2.811 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.848 -8.079 -3.267 1.00 0.00 O ATOM 0 H ASP A 366 -6.825 -8.143 -1.854 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.772 -8.714 -4.562 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -7.791 -7.336 -5.333 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.117 -8.972 -4.796 1.00 0.00 H new ATOM 351 N VAL A 367 -5.611 -6.064 -5.000 1.00 0.00 N ATOM 352 CA VAL A 367 -5.020 -4.733 -5.080 1.00 0.00 C ATOM 353 C VAL A 367 -5.936 -3.687 -4.455 1.00 0.00 C ATOM 354 O VAL A 367 -5.472 -2.677 -3.925 1.00 0.00 O ATOM 355 CB VAL A 367 -4.727 -4.336 -6.539 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.063 -2.969 -6.598 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.861 -5.388 -7.214 1.00 0.00 C ATOM 0 H VAL A 367 -5.910 -6.447 -5.897 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.082 -4.769 -4.525 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.673 -4.277 -7.078 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.864 -2.706 -7.637 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.724 -2.224 -6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.125 -2.996 -6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.664 -5.091 -8.244 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.917 -5.482 -6.677 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.380 -6.346 -7.206 1.00 0.00 H new ATOM 367 N TYR A 368 -7.239 -3.936 -4.519 1.00 0.00 N ATOM 368 CA TYR A 368 -8.222 -3.014 -3.960 1.00 0.00 C ATOM 369 C TYR A 368 -7.910 -2.706 -2.499 1.00 0.00 C ATOM 370 O TYR A 368 -8.170 -1.603 -2.016 1.00 0.00 O ATOM 371 CB TYR A 368 -9.629 -3.602 -4.080 1.00 0.00 C ATOM 372 CG TYR A 368 -10.697 -2.755 -3.425 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.885 -1.430 -3.797 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.518 -3.281 -2.435 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.859 -0.652 -3.201 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.495 -2.511 -1.834 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.661 -1.197 -2.220 1.00 0.00 C ATOM 378 OH TYR A 368 -13.633 -0.427 -1.625 1.00 0.00 O ATOM 0 H TYR A 368 -7.640 -4.768 -4.952 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.175 -2.084 -4.527 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.873 -3.727 -5.135 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.638 -4.595 -3.631 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.259 -1.001 -4.565 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.390 -4.309 -2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -11.992 0.377 -3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.125 -2.935 -1.066 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.110 -0.961 -0.956 1.00 0.00 H new ATOM 388 N HIS A 369 -7.350 -3.688 -1.800 1.00 0.00 N ATOM 389 CA HIS A 369 -7.001 -3.523 -0.393 1.00 0.00 C ATOM 390 C HIS A 369 -5.684 -2.767 -0.246 1.00 0.00 C ATOM 391 O HIS A 369 -5.459 -2.078 0.750 1.00 0.00 O ATOM 392 CB HIS A 369 -6.900 -4.885 0.293 1.00 0.00 C ATOM 393 CG HIS A 369 -8.229 -5.518 0.567 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.368 -6.725 1.220 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.484 -5.103 0.275 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.651 -7.026 1.316 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.350 -6.057 0.751 1.00 0.00 N ATOM 0 H HIS A 369 -7.128 -4.606 -2.185 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.789 -2.942 0.086 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.310 -5.555 -0.333 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.361 -4.770 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.754 -4.191 -0.237 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -10.059 -7.913 1.778 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.367 -6.023 0.680 1.00 0.00 H new ATOM 405 N LEU A 370 -4.816 -2.901 -1.243 1.00 0.00 N ATOM 406 CA LEU A 370 -3.520 -2.231 -1.224 1.00 0.00 C ATOM 407 C LEU A 370 -3.664 -0.756 -1.587 1.00 0.00 C ATOM 408 O LEU A 370 -2.871 0.079 -1.155 1.00 0.00 O ATOM 409 CB LEU A 370 -2.556 -2.915 -2.195 1.00 0.00 C ATOM 410 CG LEU A 370 -1.247 -2.176 -2.474 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.364 -2.169 -1.236 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.517 -2.809 -3.649 1.00 0.00 C ATOM 0 H LEU A 370 -4.986 -3.467 -2.074 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.118 -2.300 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.315 -3.903 -1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.073 -3.067 -3.142 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.483 -1.144 -2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.563 -1.639 -1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.885 -1.669 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.136 -3.195 -0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.412 -2.270 -3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.293 -3.851 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.147 -2.760 -4.537 1.00 0.00 H new ATOM 424 N ASN A 371 -4.683 -0.444 -2.381 1.00 0.00 N ATOM 425 CA ASN A 371 -4.932 0.930 -2.801 1.00 0.00 C ATOM 426 C ASN A 371 -4.983 1.865 -1.597 1.00 0.00 C ATOM 427 O ASN A 371 -4.184 2.795 -1.486 1.00 0.00 O ATOM 428 CB ASN A 371 -6.244 1.016 -3.584 1.00 0.00 C ATOM 429 CG ASN A 371 -6.125 0.429 -4.977 1.00 0.00 C ATOM 430 OD1 ASN A 371 -5.044 0.410 -5.565 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.240 -0.054 -5.512 1.00 0.00 N ATOM 0 H ASN A 371 -5.350 -1.124 -2.746 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.111 1.241 -3.446 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.026 0.490 -3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.553 2.059 -3.657 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.222 -0.462 -6.447 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -8.114 -0.017 -4.988 1.00 0.00 H new ATOM 438 N ARG A 372 -5.928 1.612 -0.697 1.00 0.00 N ATOM 439 CA ARG A 372 -6.084 2.431 0.499 1.00 0.00 C ATOM 440 C ARG A 372 -4.839 2.352 1.378 1.00 0.00 C ATOM 441 O ARG A 372 -4.496 3.308 2.074 1.00 0.00 O ATOM 442 CB ARG A 372 -7.312 1.984 1.293 1.00 0.00 C ATOM 443 CG ARG A 372 -7.819 3.030 2.272 1.00 0.00 C ATOM 444 CD ARG A 372 -9.248 2.743 2.704 1.00 0.00 C ATOM 445 NE ARG A 372 -9.623 3.501 3.894 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.649 3.182 4.676 1.00 0.00 C ATOM 447 NH1 ARG A 372 -11.396 2.124 4.396 1.00 0.00 N ATOM 448 NH2 ARG A 372 -10.927 3.922 5.742 1.00 0.00 N ATOM 0 H ARG A 372 -6.597 0.846 -0.774 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.221 3.466 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.112 1.732 0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.068 1.074 1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.171 3.054 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.768 4.016 1.811 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.929 2.988 1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.359 1.677 2.903 1.00 0.00 H new ATOM 0 HE ARG A 372 -9.067 4.320 4.139 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.184 1.552 3.578 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -12.183 1.882 4.998 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.353 4.736 5.961 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -11.715 3.677 6.342 1.00 0.00 H new ATOM 462 N HIS A 373 -4.168 1.205 1.343 1.00 0.00 N ATOM 463 CA HIS A 373 -2.961 1.001 2.137 1.00 0.00 C ATOM 464 C HIS A 373 -1.829 1.897 1.645 1.00 0.00 C ATOM 465 O HIS A 373 -0.959 2.297 2.419 1.00 0.00 O ATOM 466 CB HIS A 373 -2.529 -0.465 2.078 1.00 0.00 C ATOM 467 CG HIS A 373 -1.203 -0.724 2.724 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.058 -0.971 4.073 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.043 -0.777 2.198 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.219 -1.162 4.349 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.909 -1.050 3.228 1.00 0.00 N ATOM 0 H HIS A 373 -4.439 0.403 0.774 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.186 1.265 3.170 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.287 -1.079 2.564 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.484 -0.781 1.036 1.00 0.00 H new ATOM 0 HD1 HIS A 373 -1.819 -1.001 4.752 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.307 -0.632 1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.630 -1.374 5.325 1.00 0.00 H new ATOM 479 N LYS A 374 -1.846 2.209 0.354 1.00 0.00 N ATOM 480 CA LYS A 374 -0.822 3.059 -0.243 1.00 0.00 C ATOM 481 C LYS A 374 -1.026 4.517 0.154 1.00 0.00 C ATOM 482 O LYS A 374 -0.063 5.251 0.379 1.00 0.00 O ATOM 483 CB LYS A 374 -0.844 2.926 -1.767 1.00 0.00 C ATOM 484 CG LYS A 374 -0.193 1.651 -2.276 1.00 0.00 C ATOM 485 CD LYS A 374 0.082 1.722 -3.768 1.00 0.00 C ATOM 486 CE LYS A 374 -1.207 1.673 -4.575 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.601 0.275 -4.905 1.00 0.00 N ATOM 0 H LYS A 374 -2.559 1.886 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 374 0.149 2.732 0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.878 2.959 -2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.335 3.784 -2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.741 1.480 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.842 0.801 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.621 2.642 -3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 374 0.727 0.893 -4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -2.007 2.153 -4.011 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.081 2.242 -5.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -1.886 0.221 -5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -0.795 -0.361 -4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -2.398 -0.013 -4.302 1.00 0.00 H new ATOM 501 N LEU A 375 -2.286 4.931 0.240 1.00 0.00 N ATOM 502 CA LEU A 375 -2.616 6.303 0.611 1.00 0.00 C ATOM 503 C LEU A 375 -1.930 6.694 1.916 1.00 0.00 C ATOM 504 O LEU A 375 -1.614 7.863 2.136 1.00 0.00 O ATOM 505 CB LEU A 375 -4.131 6.463 0.751 1.00 0.00 C ATOM 506 CG LEU A 375 -4.943 6.316 -0.537 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.423 6.161 -0.220 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.714 7.510 -1.451 1.00 0.00 C ATOM 0 H LEU A 375 -3.095 4.337 0.058 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.258 6.963 -0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.489 5.725 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.335 7.446 1.175 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.607 5.418 -1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.985 6.058 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.572 5.274 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.773 7.040 0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -5.300 7.388 -2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -5.022 8.423 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.656 7.576 -1.706 1.00 0.00 H new ATOM 520 N SER A 376 -1.701 5.708 2.777 1.00 0.00 N ATOM 521 CA SER A 376 -1.053 5.950 4.061 1.00 0.00 C ATOM 522 C SER A 376 0.440 6.202 3.877 1.00 0.00 C ATOM 523 O SER A 376 1.046 6.980 4.615 1.00 0.00 O ATOM 524 CB SER A 376 -1.269 4.759 4.997 1.00 0.00 C ATOM 525 OG SER A 376 -0.429 4.846 6.135 1.00 0.00 O ATOM 0 H SER A 376 -1.954 4.734 2.609 1.00 0.00 H new ATOM 0 HA SER A 376 -1.502 6.839 4.505 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.312 4.725 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.067 3.831 4.462 1.00 0.00 H new ATOM 0 HG SER A 376 -0.587 4.074 6.718 1.00 0.00 H new ATOM 531 N HIS A 377 1.029 5.538 2.887 1.00 0.00 N ATOM 532 CA HIS A 377 2.452 5.690 2.605 1.00 0.00 C ATOM 533 C HIS A 377 2.751 7.082 2.058 1.00 0.00 C ATOM 534 O HIS A 377 1.848 7.796 1.622 1.00 0.00 O ATOM 535 CB HIS A 377 2.911 4.627 1.606 1.00 0.00 C ATOM 536 CG HIS A 377 3.139 3.282 2.224 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.693 3.114 3.476 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.884 2.038 1.757 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.770 1.824 3.751 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.285 1.150 2.724 1.00 0.00 N ATOM 0 H HIS A 377 0.543 4.890 2.267 1.00 0.00 H new ATOM 0 HA HIS A 377 2.999 5.561 3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.163 4.534 0.818 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.834 4.961 1.131 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.996 3.868 4.093 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.446 1.790 0.801 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.163 1.394 4.661 1.00 0.00 H new