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 357 CYS SG : rot -174:sc= 0.0331 USER MOD Set 1.2: A 360 CYS SG : rot -98:sc= 0.205 USER MOD Set 1.3: A 373 HIS : no HE2:sc= 0.186 K(o=0.38,f=-2.8) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.0419 K(o=0.38,f=-1.8) USER MOD Single : A 354 GLN : amide:sc= -0.69 X(o=-0.69,f=-1) 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= -0.016 X(o=-0.016,f=-0.12) USER MOD Single : A 371 ASN : amide:sc= -0.607 K(o=-0.61,f=-4.6!) USER MOD Single : A 374 LYS NZ :NH3+ -148:sc= -0.233 (180deg=-1.2) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.138 -13.183 -4.786 1.00 0.00 N ATOM 151 CA GLN A 354 -1.710 -12.135 -3.949 1.00 0.00 C ATOM 152 C GLN A 354 -0.809 -10.905 -3.925 1.00 0.00 C ATOM 153 O GLN A 354 0.268 -10.900 -4.521 1.00 0.00 O ATOM 154 CB GLN A 354 -1.927 -12.651 -2.525 1.00 0.00 C ATOM 155 CG GLN A 354 -0.641 -12.786 -1.725 1.00 0.00 C ATOM 156 CD GLN A 354 -0.834 -13.564 -0.439 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.903 -13.524 0.170 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.204 -14.278 -0.017 1.00 0.00 N ATOM 0 HA GLN A 354 -2.672 -11.850 -4.375 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.602 -11.974 -2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.421 -13.622 -2.570 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.112 -13.283 -2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.257 -11.793 -1.491 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.072 -14.283 -0.553 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.133 -14.822 0.843 1.00 0.00 H new ATOM 167 N VAL A 355 -1.258 -9.862 -3.233 1.00 0.00 N ATOM 168 CA VAL A 355 -0.491 -8.626 -3.130 1.00 0.00 C ATOM 169 C VAL A 355 0.418 -8.643 -1.907 1.00 0.00 C ATOM 170 O VAL A 355 0.002 -9.034 -0.817 1.00 0.00 O ATOM 171 CB VAL A 355 -1.417 -7.397 -3.052 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.607 -6.112 -3.139 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.467 -7.451 -4.150 1.00 0.00 C ATOM 0 H VAL A 355 -2.148 -9.849 -2.736 1.00 0.00 H new ATOM 0 HA VAL A 355 0.119 -8.556 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.930 -7.410 -2.090 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.278 -5.255 -3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.103 -6.073 -2.313 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.065 -6.087 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.112 -6.575 -4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.976 -7.463 -5.123 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.067 -8.354 -4.036 1.00 0.00 H new ATOM 183 N ALA A 356 1.662 -8.215 -2.095 1.00 0.00 N ATOM 184 CA ALA A 356 2.630 -8.178 -1.006 1.00 0.00 C ATOM 185 C ALA A 356 3.388 -6.855 -0.989 1.00 0.00 C ATOM 186 O ALA A 356 4.352 -6.670 -1.732 1.00 0.00 O ATOM 187 CB ALA A 356 3.602 -9.343 -1.124 1.00 0.00 C ATOM 0 H ALA A 356 2.023 -7.889 -2.992 1.00 0.00 H new ATOM 0 HA ALA A 356 2.085 -8.267 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.319 -9.303 -0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.051 -10.282 -1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.133 -9.279 -2.074 1.00 0.00 H new ATOM 193 N CYS A 357 2.944 -5.936 -0.138 1.00 0.00 N ATOM 194 CA CYS A 357 3.579 -4.628 -0.024 1.00 0.00 C ATOM 195 C CYS A 357 5.000 -4.758 0.517 1.00 0.00 C ATOM 196 O CYS A 357 5.205 -5.177 1.655 1.00 0.00 O ATOM 197 CB CYS A 357 2.756 -3.716 0.887 1.00 0.00 C ATOM 198 SG CYS A 357 3.232 -1.959 0.807 1.00 0.00 S ATOM 0 H CYS A 357 2.147 -6.073 0.483 1.00 0.00 H new ATOM 0 HA CYS A 357 3.627 -4.188 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.703 -3.809 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.856 -4.062 1.916 1.00 0.00 H new ATOM 0 HG CYS A 357 2.572 -1.289 1.704 1.00 0.00 H new ATOM 203 N GLU A 358 5.977 -4.396 -0.309 1.00 0.00 N ATOM 204 CA GLU A 358 7.378 -4.473 0.087 1.00 0.00 C ATOM 205 C GLU A 358 7.799 -3.218 0.847 1.00 0.00 C ATOM 206 O GLU A 358 8.757 -3.241 1.621 1.00 0.00 O ATOM 207 CB GLU A 358 8.269 -4.660 -1.143 1.00 0.00 C ATOM 208 CG GLU A 358 7.780 -5.743 -2.090 1.00 0.00 C ATOM 209 CD GLU A 358 6.821 -5.212 -3.138 1.00 0.00 C ATOM 210 OE1 GLU A 358 6.504 -4.005 -3.096 1.00 0.00 O ATOM 211 OE2 GLU A 358 6.387 -6.005 -4.000 1.00 0.00 O ATOM 0 H GLU A 358 5.824 -4.047 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 358 7.496 -5.333 0.747 1.00 0.00 H new ATOM 0 HB2 GLU A 358 8.329 -3.716 -1.684 1.00 0.00 H new ATOM 0 HB3 GLU A 358 9.279 -4.905 -0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 358 8.636 -6.201 -2.585 1.00 0.00 H new ATOM 0 HG3 GLU A 358 7.287 -6.527 -1.516 1.00 0.00 H new ATOM 218 N ILE A 359 7.077 -2.126 0.620 1.00 0.00 N ATOM 219 CA ILE A 359 7.375 -0.863 1.283 1.00 0.00 C ATOM 220 C ILE A 359 7.478 -1.046 2.793 1.00 0.00 C ATOM 221 O ILE A 359 8.395 -0.528 3.431 1.00 0.00 O ATOM 222 CB ILE A 359 6.302 0.199 0.977 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.200 0.433 -0.531 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.623 1.499 1.700 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.931 1.143 -0.948 1.00 0.00 C ATOM 0 H ILE A 359 6.282 -2.091 -0.018 1.00 0.00 H new ATOM 0 HA ILE A 359 8.334 -0.521 0.895 1.00 0.00 H new ATOM 0 HB ILE A 359 5.339 -0.165 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 359 7.059 1.019 -0.858 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.255 -0.527 -1.044 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.856 2.240 1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.650 1.320 2.775 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.593 1.869 1.369 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.927 1.275 -2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 359 4.067 0.548 -0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.884 2.118 -0.463 1.00 0.00 H new ATOM 237 N CYS A 360 6.531 -1.787 3.360 1.00 0.00 N ATOM 238 CA CYS A 360 6.515 -2.040 4.795 1.00 0.00 C ATOM 239 C CYS A 360 6.530 -3.538 5.084 1.00 0.00 C ATOM 240 O CYS A 360 7.175 -3.993 6.027 1.00 0.00 O ATOM 241 CB CYS A 360 5.281 -1.399 5.434 1.00 0.00 C ATOM 242 SG CYS A 360 3.709 -1.854 4.633 1.00 0.00 S ATOM 0 H CYS A 360 5.765 -2.223 2.847 1.00 0.00 H new ATOM 0 HA CYS A 360 7.412 -1.595 5.226 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.238 -1.687 6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.391 -0.315 5.405 1.00 0.00 H new ATOM 0 HG CYS A 360 3.359 -0.918 3.801 1.00 0.00 H new ATOM 247 N GLY A 361 5.815 -4.301 4.262 1.00 0.00 N ATOM 248 CA GLY A 361 5.759 -5.739 4.445 1.00 0.00 C ATOM 249 C GLY A 361 4.376 -6.222 4.834 1.00 0.00 C ATOM 250 O GLY A 361 4.191 -6.806 5.902 1.00 0.00 O ATOM 0 H GLY A 361 5.274 -3.948 3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.066 -6.231 3.522 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.472 -6.032 5.215 1.00 0.00 H new ATOM 254 N LYS A 362 3.400 -5.975 3.967 1.00 0.00 N ATOM 255 CA LYS A 362 2.025 -6.387 4.224 1.00 0.00 C ATOM 256 C LYS A 362 1.533 -7.345 3.144 1.00 0.00 C ATOM 257 O LYS A 362 2.069 -7.374 2.036 1.00 0.00 O ATOM 258 CB LYS A 362 1.108 -5.164 4.292 1.00 0.00 C ATOM 259 CG LYS A 362 1.161 -4.438 5.625 1.00 0.00 C ATOM 260 CD LYS A 362 0.096 -4.948 6.581 1.00 0.00 C ATOM 261 CE LYS A 362 0.534 -6.232 7.270 1.00 0.00 C ATOM 262 NZ LYS A 362 -0.058 -6.361 8.630 1.00 0.00 N ATOM 0 H LYS A 362 3.536 -5.491 3.079 1.00 0.00 H new ATOM 0 HA LYS A 362 2.001 -6.905 5.183 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.383 -4.469 3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.082 -5.478 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.146 -4.569 6.073 1.00 0.00 H new ATOM 0 HG3 LYS A 362 1.024 -3.369 5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 362 -0.117 -4.186 7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 362 -0.830 -5.125 6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 362 0.240 -7.088 6.663 1.00 0.00 H new ATOM 0 HE3 LYS A 362 1.621 -6.252 7.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 0.264 -7.248 9.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 0.243 -5.557 9.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -1.095 -6.368 8.558 1.00 0.00 H new ATOM 276 N ILE A 363 0.509 -8.126 3.473 1.00 0.00 N ATOM 277 CA ILE A 363 -0.057 -9.082 2.530 1.00 0.00 C ATOM 278 C ILE A 363 -1.560 -8.879 2.376 1.00 0.00 C ATOM 279 O ILE A 363 -2.283 -8.737 3.362 1.00 0.00 O ATOM 280 CB ILE A 363 0.211 -10.533 2.971 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.694 -10.725 3.296 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.228 -11.506 1.886 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.604 -10.541 2.102 1.00 0.00 C ATOM 0 H ILE A 363 0.055 -8.115 4.386 1.00 0.00 H new ATOM 0 HA ILE A 363 0.431 -8.906 1.571 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.369 -10.736 3.871 1.00 0.00 H new ATOM 0 HG12 ILE A 363 1.981 -10.018 4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.842 -11.725 3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.032 -12.527 2.212 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.295 -11.384 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.328 -11.305 0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.640 -10.692 2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.344 -11.266 1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.486 -9.532 1.706 1.00 0.00 H new ATOM 295 N PHE A 364 -2.025 -8.867 1.131 1.00 0.00 N ATOM 296 CA PHE A 364 -3.443 -8.683 0.846 1.00 0.00 C ATOM 297 C PHE A 364 -3.892 -9.591 -0.294 1.00 0.00 C ATOM 298 O PHE A 364 -3.125 -9.877 -1.214 1.00 0.00 O ATOM 299 CB PHE A 364 -3.728 -7.222 0.492 1.00 0.00 C ATOM 300 CG PHE A 364 -3.185 -6.245 1.495 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.821 -6.056 2.712 1.00 0.00 C ATOM 302 CD2 PHE A 364 -2.039 -5.515 1.222 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.324 -5.157 3.637 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.537 -4.615 2.143 1.00 0.00 C ATOM 305 CZ PHE A 364 -2.180 -4.437 3.353 1.00 0.00 C ATOM 0 H PHE A 364 -1.440 -8.983 0.303 1.00 0.00 H new ATOM 0 HA PHE A 364 -4.005 -8.950 1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -3.299 -7.003 -0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.805 -7.081 0.406 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.715 -6.617 2.940 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -1.532 -5.651 0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.830 -5.018 4.581 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.644 -4.052 1.917 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.789 -3.736 4.075 1.00 0.00 H new ATOM 315 N ARG A 365 -5.141 -10.043 -0.227 1.00 0.00 N ATOM 316 CA ARG A 365 -5.692 -10.920 -1.253 1.00 0.00 C ATOM 317 C ARG A 365 -5.796 -10.194 -2.591 1.00 0.00 C ATOM 318 O ARG A 365 -5.255 -10.648 -3.599 1.00 0.00 O ATOM 319 CB ARG A 365 -7.070 -11.432 -0.829 1.00 0.00 C ATOM 320 CG ARG A 365 -7.704 -12.379 -1.835 1.00 0.00 C ATOM 321 CD ARG A 365 -8.675 -13.337 -1.164 1.00 0.00 C ATOM 322 NE ARG A 365 -9.806 -12.637 -0.561 1.00 0.00 N ATOM 323 CZ ARG A 365 -10.824 -12.148 -1.259 1.00 0.00 C ATOM 324 NH1 ARG A 365 -10.853 -12.281 -2.578 1.00 0.00 N ATOM 325 NH2 ARG A 365 -11.817 -11.523 -0.639 1.00 0.00 N ATOM 0 H ARG A 365 -5.790 -9.816 0.527 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.017 -11.768 -1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -6.979 -11.942 0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.733 -10.581 -0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -8.228 -11.803 -2.598 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -6.924 -12.946 -2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.042 -14.054 -1.898 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -8.150 -13.907 -0.397 1.00 0.00 H new ATOM 0 HE ARG A 365 -9.814 -12.517 0.452 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -10.092 -12.760 -3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -11.636 -11.904 -3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -11.799 -11.418 0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -12.598 -11.148 -1.177 1.00 0.00 H new ATOM 339 N ASP A 366 -6.497 -9.065 -2.592 1.00 0.00 N ATOM 340 CA ASP A 366 -6.672 -8.276 -3.805 1.00 0.00 C ATOM 341 C ASP A 366 -5.927 -6.948 -3.703 1.00 0.00 C ATOM 342 O ASP A 366 -5.367 -6.618 -2.657 1.00 0.00 O ATOM 343 CB ASP A 366 -8.158 -8.022 -4.064 1.00 0.00 C ATOM 344 CG ASP A 366 -8.467 -7.843 -5.537 1.00 0.00 C ATOM 345 OD1 ASP A 366 -7.710 -8.382 -6.372 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.466 -7.166 -5.856 1.00 0.00 O ATOM 0 H ASP A 366 -6.953 -8.676 -1.766 1.00 0.00 H new ATOM 0 HA ASP A 366 -6.257 -8.842 -4.639 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.740 -8.857 -3.673 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.472 -7.132 -3.519 1.00 0.00 H new ATOM 351 N VAL A 367 -5.924 -6.191 -4.795 1.00 0.00 N ATOM 352 CA VAL A 367 -5.248 -4.900 -4.828 1.00 0.00 C ATOM 353 C VAL A 367 -6.108 -3.813 -4.192 1.00 0.00 C ATOM 354 O VAL A 367 -5.594 -2.801 -3.714 1.00 0.00 O ATOM 355 CB VAL A 367 -4.900 -4.485 -6.270 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.089 -3.198 -6.275 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.148 -5.602 -6.978 1.00 0.00 C ATOM 0 H VAL A 367 -6.382 -6.450 -5.669 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.326 -5.011 -4.257 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.828 -4.302 -6.811 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.853 -2.921 -7.302 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.668 -2.401 -5.808 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.164 -3.349 -5.718 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.910 -5.292 -7.996 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.225 -5.818 -6.439 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.769 -6.497 -7.007 1.00 0.00 H new ATOM 367 N TYR A 368 -7.418 -4.030 -4.190 1.00 0.00 N ATOM 368 CA TYR A 368 -8.351 -3.068 -3.614 1.00 0.00 C ATOM 369 C TYR A 368 -7.941 -2.696 -2.192 1.00 0.00 C ATOM 370 O TYR A 368 -8.194 -1.583 -1.731 1.00 0.00 O ATOM 371 CB TYR A 368 -9.770 -3.637 -3.616 1.00 0.00 C ATOM 372 CG TYR A 368 -10.841 -2.596 -3.382 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.172 -2.187 -2.097 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.521 -2.019 -4.449 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.151 -1.237 -1.879 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.500 -1.067 -4.240 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.811 -0.679 -2.954 1.00 0.00 C ATOM 378 OH TYR A 368 -13.785 0.269 -2.741 1.00 0.00 O ATOM 0 H TYR A 368 -7.858 -4.863 -4.580 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.328 -2.167 -4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.954 -4.127 -4.572 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.846 -4.404 -2.845 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.655 -2.619 -1.253 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.280 -2.320 -5.458 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.398 -0.933 -0.873 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.019 -0.629 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.151 0.561 -3.602 1.00 0.00 H new ATOM 388 N HIS A 369 -7.307 -3.638 -1.501 1.00 0.00 N ATOM 389 CA HIS A 369 -6.861 -3.411 -0.131 1.00 0.00 C ATOM 390 C HIS A 369 -5.565 -2.606 -0.108 1.00 0.00 C ATOM 391 O HIS A 369 -5.338 -1.802 0.798 1.00 0.00 O ATOM 392 CB HIS A 369 -6.659 -4.745 0.590 1.00 0.00 C ATOM 393 CG HIS A 369 -7.940 -5.415 0.980 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.936 -4.779 1.689 1.00 0.00 N ATOM 395 CD2 HIS A 369 -8.385 -6.673 0.754 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.939 -5.617 1.885 1.00 0.00 C ATOM 397 NE2 HIS A 369 -9.629 -6.774 1.326 1.00 0.00 N ATOM 0 H HIS A 369 -7.091 -4.565 -1.867 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.632 -2.840 0.386 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.090 -5.415 -0.055 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.059 -4.578 1.485 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -7.859 -7.452 0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -10.855 -5.395 2.412 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.218 -7.607 1.320 1.00 0.00 H new ATOM 405 N LEU A 370 -4.719 -2.827 -1.108 1.00 0.00 N ATOM 406 CA LEU A 370 -3.446 -2.122 -1.202 1.00 0.00 C ATOM 407 C LEU A 370 -3.653 -0.682 -1.661 1.00 0.00 C ATOM 408 O LEU A 370 -2.848 0.198 -1.361 1.00 0.00 O ATOM 409 CB LEU A 370 -2.509 -2.848 -2.169 1.00 0.00 C ATOM 410 CG LEU A 370 -1.220 -2.111 -2.535 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.306 -2.002 -1.325 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.509 -2.817 -3.681 1.00 0.00 C ATOM 0 H LEU A 370 -4.892 -3.489 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 370 -2.994 -2.106 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.242 -3.810 -1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.058 -3.057 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.480 -1.104 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.606 -1.475 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.815 -1.452 -0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.053 -3.001 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.406 -2.279 -3.928 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.262 -3.836 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.162 -2.843 -4.554 1.00 0.00 H new ATOM 424 N ASN A 371 -4.740 -0.450 -2.390 1.00 0.00 N ATOM 425 CA ASN A 371 -5.055 0.884 -2.890 1.00 0.00 C ATOM 426 C ASN A 371 -5.068 1.902 -1.753 1.00 0.00 C ATOM 427 O ASN A 371 -4.287 2.852 -1.748 1.00 0.00 O ATOM 428 CB ASN A 371 -6.409 0.879 -3.601 1.00 0.00 C ATOM 429 CG ASN A 371 -6.321 0.322 -5.009 1.00 0.00 C ATOM 430 OD1 ASN A 371 -6.843 -0.755 -5.297 1.00 0.00 O ATOM 431 ND2 ASN A 371 -5.657 1.057 -5.894 1.00 0.00 N ATOM 0 H ASN A 371 -5.417 -1.168 -2.648 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.280 1.170 -3.601 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.118 0.287 -3.023 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.800 1.896 -3.639 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -5.564 0.735 -6.857 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -5.240 1.944 -5.610 1.00 0.00 H new ATOM 438 N ARG A 372 -5.962 1.694 -0.791 1.00 0.00 N ATOM 439 CA ARG A 372 -6.078 2.593 0.351 1.00 0.00 C ATOM 440 C ARG A 372 -4.812 2.556 1.202 1.00 0.00 C ATOM 441 O ARG A 372 -4.404 3.570 1.770 1.00 0.00 O ATOM 442 CB ARG A 372 -7.291 2.215 1.203 1.00 0.00 C ATOM 443 CG ARG A 372 -7.644 3.254 2.254 1.00 0.00 C ATOM 444 CD ARG A 372 -9.097 3.136 2.688 1.00 0.00 C ATOM 445 NE ARG A 372 -9.453 4.137 3.689 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.672 4.266 4.199 1.00 0.00 C ATOM 447 NH1 ARG A 372 -11.648 3.460 3.804 1.00 0.00 N ATOM 448 NH2 ARG A 372 -10.918 5.202 5.107 1.00 0.00 N ATOM 0 H ARG A 372 -6.616 0.911 -0.780 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.211 3.607 -0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.151 2.065 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.095 1.263 1.697 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -6.993 3.133 3.120 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.462 4.252 1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.745 3.247 1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.274 2.140 3.093 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.725 4.773 4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.463 2.739 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -12.584 3.561 4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.170 5.824 5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -11.855 5.300 5.498 1.00 0.00 H new ATOM 462 N HIS A 373 -4.196 1.382 1.287 1.00 0.00 N ATOM 463 CA HIS A 373 -2.977 1.213 2.070 1.00 0.00 C ATOM 464 C HIS A 373 -1.850 2.078 1.513 1.00 0.00 C ATOM 465 O HIS A 373 -0.960 2.506 2.249 1.00 0.00 O ATOM 466 CB HIS A 373 -2.551 -0.255 2.079 1.00 0.00 C ATOM 467 CG HIS A 373 -1.210 -0.486 2.705 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.017 -0.549 4.069 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.008 -0.671 2.145 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.262 -0.761 4.321 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.906 -0.840 3.171 1.00 0.00 N ATOM 0 H HIS A 373 -4.521 0.533 0.823 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.184 1.530 3.092 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.299 -0.838 2.616 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.533 -0.626 1.054 1.00 0.00 H new ATOM 0 HD1 HIS A 373 -1.748 -0.448 4.773 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.232 -0.683 1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.706 -0.854 5.301 1.00 0.00 H new ATOM 479 N LYS A 374 -1.894 2.332 0.210 1.00 0.00 N ATOM 480 CA LYS A 374 -0.878 3.147 -0.446 1.00 0.00 C ATOM 481 C LYS A 374 -0.993 4.607 -0.020 1.00 0.00 C ATOM 482 O LYS A 374 0.014 5.295 0.152 1.00 0.00 O ATOM 483 CB LYS A 374 -1.011 3.036 -1.967 1.00 0.00 C ATOM 484 CG LYS A 374 -0.479 1.730 -2.530 1.00 0.00 C ATOM 485 CD LYS A 374 -1.237 1.312 -3.780 1.00 0.00 C ATOM 486 CE LYS A 374 -1.041 2.311 -4.910 1.00 0.00 C ATOM 487 NZ LYS A 374 -2.058 3.398 -4.872 1.00 0.00 N ATOM 0 H LYS A 374 -2.623 1.985 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 374 0.101 2.775 -0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -2.061 3.139 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.478 3.866 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.580 1.838 -2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.560 0.948 -1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -0.897 0.327 -4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -2.299 1.224 -3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -0.043 2.745 -4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.099 1.793 -5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -2.265 3.714 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -2.930 3.042 -4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.691 4.198 -4.318 1.00 0.00 H new ATOM 501 N LEU A 375 -2.225 5.074 0.150 1.00 0.00 N ATOM 502 CA LEU A 375 -2.471 6.453 0.558 1.00 0.00 C ATOM 503 C LEU A 375 -1.724 6.781 1.846 1.00 0.00 C ATOM 504 O LEU A 375 -1.281 7.912 2.048 1.00 0.00 O ATOM 505 CB LEU A 375 -3.970 6.689 0.750 1.00 0.00 C ATOM 506 CG LEU A 375 -4.785 6.905 -0.526 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.221 6.447 -0.327 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.742 8.368 -0.944 1.00 0.00 C ATOM 0 H LEU A 375 -3.069 4.518 0.012 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.104 7.110 -0.230 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.387 5.834 1.283 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.101 7.560 1.392 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.343 6.307 -1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.785 6.609 -1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.233 5.386 -0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.676 7.017 0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -5.327 8.504 -1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -5.159 8.986 -0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.709 8.663 -1.129 1.00 0.00 H new ATOM 520 N SER A 376 -1.586 5.784 2.714 1.00 0.00 N ATOM 521 CA SER A 376 -0.893 5.967 3.984 1.00 0.00 C ATOM 522 C SER A 376 0.595 6.217 3.761 1.00 0.00 C ATOM 523 O SER A 376 1.190 7.095 4.387 1.00 0.00 O ATOM 524 CB SER A 376 -1.087 4.740 4.877 1.00 0.00 C ATOM 525 OG SER A 376 -0.082 4.670 5.874 1.00 0.00 O ATOM 0 H SER A 376 -1.945 4.841 2.561 1.00 0.00 H new ATOM 0 HA SER A 376 -1.320 6.839 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.069 4.781 5.348 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.063 3.836 4.268 1.00 0.00 H new ATOM 0 HG SER A 376 -0.229 3.878 6.432 1.00 0.00 H new ATOM 531 N HIS A 377 1.191 5.438 2.863 1.00 0.00 N ATOM 532 CA HIS A 377 2.610 5.574 2.555 1.00 0.00 C ATOM 533 C HIS A 377 2.915 6.962 1.998 1.00 0.00 C ATOM 534 O HIS A 377 2.006 7.755 1.751 1.00 0.00 O ATOM 535 CB HIS A 377 3.041 4.504 1.552 1.00 0.00 C ATOM 536 CG HIS A 377 3.270 3.160 2.172 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.867 2.991 3.403 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.977 1.917 1.724 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.933 1.702 3.685 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.400 1.028 2.683 1.00 0.00 N ATOM 0 H HIS A 377 0.713 4.707 2.336 1.00 0.00 H new ATOM 0 HA HIS A 377 3.171 5.441 3.480 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.278 4.413 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.957 4.828 1.058 1.00 0.00 H new ATOM 0 HD1 HIS A 377 4.205 3.744 4.003 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.500 1.670 0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.352 1.273 4.583 1.00 0.00 H new