USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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 120:sc= 0.0841 USER MOD Set 1.2: A 360 CYS SG : rot -53:sc= 0.496 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.489 K(o=0.48,f=-4!) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.589 K(o=0.48,f=-0.023) USER MOD Single : A 354 GLN : amide:sc= -0.249 K(o=-0.25,f=-0.84) 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= -0.11 X(o=-0.11,f=-0.0035) USER MOD Single : A 371 ASN : amide:sc= -0.174 K(o=-0.17,f=-2.4) USER MOD Single : A 374 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 376 SER OG : rot -77:sc= 0.714 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.025 -13.615 -4.833 1.00 0.00 N ATOM 151 CA GLN A 354 -1.660 -12.577 -4.029 1.00 0.00 C ATOM 152 C GLN A 354 -0.841 -11.290 -4.057 1.00 0.00 C ATOM 153 O GLN A 354 0.197 -11.217 -4.714 1.00 0.00 O ATOM 154 CB GLN A 354 -1.834 -13.054 -2.587 1.00 0.00 C ATOM 155 CG GLN A 354 -0.533 -13.106 -1.802 1.00 0.00 C ATOM 156 CD GLN A 354 -0.630 -13.981 -0.568 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.724 -14.264 -0.078 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.517 -14.414 -0.057 1.00 0.00 N ATOM 0 HA GLN A 354 -2.641 -12.371 -4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.531 -12.390 -2.075 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.285 -14.046 -2.593 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.261 -13.481 -2.447 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.252 -12.096 -1.505 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.401 -14.155 -0.496 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.514 -15.006 0.774 1.00 0.00 H new ATOM 167 N VAL A 355 -1.316 -10.277 -3.339 1.00 0.00 N ATOM 168 CA VAL A 355 -0.628 -8.993 -3.280 1.00 0.00 C ATOM 169 C VAL A 355 0.266 -8.904 -2.048 1.00 0.00 C ATOM 170 O VAL A 355 -0.103 -9.362 -0.967 1.00 0.00 O ATOM 171 CB VAL A 355 -1.627 -7.821 -3.262 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.890 -6.490 -3.266 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.580 -7.915 -4.444 1.00 0.00 C ATOM 0 H VAL A 355 -2.175 -10.321 -2.790 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.013 -8.922 -4.177 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.214 -7.881 -2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.613 -5.674 -3.253 1.00 0.00 H new ATOM 0 HG12 VAL A 355 -0.253 -6.424 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.276 -6.417 -4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.279 -7.079 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.011 -7.881 -5.373 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.134 -8.853 -4.391 1.00 0.00 H new ATOM 183 N ALA A 356 1.443 -8.312 -2.219 1.00 0.00 N ATOM 184 CA ALA A 356 2.389 -8.160 -1.121 1.00 0.00 C ATOM 185 C ALA A 356 3.054 -6.789 -1.154 1.00 0.00 C ATOM 186 O ALA A 356 3.734 -6.440 -2.120 1.00 0.00 O ATOM 187 CB ALA A 356 3.439 -9.260 -1.173 1.00 0.00 C ATOM 0 H ALA A 356 1.764 -7.930 -3.108 1.00 0.00 H new ATOM 0 HA ALA A 356 1.837 -8.244 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.139 -9.134 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.952 -10.232 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.979 -9.203 -2.118 1.00 0.00 H new ATOM 193 N CYS A 357 2.853 -6.013 -0.094 1.00 0.00 N ATOM 194 CA CYS A 357 3.432 -4.678 -0.002 1.00 0.00 C ATOM 195 C CYS A 357 4.878 -4.745 0.480 1.00 0.00 C ATOM 196 O CYS A 357 5.148 -5.156 1.608 1.00 0.00 O ATOM 197 CB CYS A 357 2.607 -3.805 0.945 1.00 0.00 C ATOM 198 SG CYS A 357 2.915 -2.019 0.769 1.00 0.00 S ATOM 0 H CYS A 357 2.293 -6.286 0.714 1.00 0.00 H new ATOM 0 HA CYS A 357 3.419 -4.234 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.549 -3.999 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.821 -4.100 1.972 1.00 0.00 H new ATOM 0 HG CYS A 357 1.810 -1.418 0.440 1.00 0.00 H new ATOM 203 N GLU A 358 5.804 -4.337 -0.383 1.00 0.00 N ATOM 204 CA GLU A 358 7.222 -4.351 -0.045 1.00 0.00 C ATOM 205 C GLU A 358 7.604 -3.106 0.751 1.00 0.00 C ATOM 206 O GLU A 358 8.566 -3.120 1.520 1.00 0.00 O ATOM 207 CB GLU A 358 8.071 -4.439 -1.315 1.00 0.00 C ATOM 208 CG GLU A 358 7.682 -5.588 -2.229 1.00 0.00 C ATOM 209 CD GLU A 358 8.635 -5.753 -3.397 1.00 0.00 C ATOM 210 OE1 GLU A 358 9.085 -4.726 -3.946 1.00 0.00 O ATOM 211 OE2 GLU A 358 8.931 -6.910 -3.762 1.00 0.00 O ATOM 0 H GLU A 358 5.597 -3.993 -1.321 1.00 0.00 H new ATOM 0 HA GLU A 358 7.414 -5.229 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.984 -3.502 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 358 9.119 -4.548 -1.035 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.656 -6.513 -1.653 1.00 0.00 H new ATOM 0 HG3 GLU A 358 6.674 -5.420 -2.608 1.00 0.00 H new ATOM 218 N ILE A 359 6.844 -2.033 0.560 1.00 0.00 N ATOM 219 CA ILE A 359 7.103 -0.781 1.260 1.00 0.00 C ATOM 220 C ILE A 359 7.217 -1.005 2.764 1.00 0.00 C ATOM 221 O ILE A 359 8.196 -0.599 3.390 1.00 0.00 O ATOM 222 CB ILE A 359 5.994 0.254 0.989 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.878 0.528 -0.512 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.276 1.542 1.748 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.565 1.167 -0.909 1.00 0.00 C ATOM 0 H ILE A 359 6.045 -2.005 -0.073 1.00 0.00 H new ATOM 0 HA ILE A 359 8.050 -0.396 0.880 1.00 0.00 H new ATOM 0 HB ILE A 359 5.045 -0.151 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.697 1.178 -0.819 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.995 -0.410 -1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.484 2.264 1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.314 1.333 2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.232 1.953 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.552 1.333 -1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.742 0.508 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.454 2.121 -0.394 1.00 0.00 H new ATOM 237 N CYS A 360 6.210 -1.655 3.338 1.00 0.00 N ATOM 238 CA CYS A 360 6.197 -1.935 4.768 1.00 0.00 C ATOM 239 C CYS A 360 6.430 -3.420 5.034 1.00 0.00 C ATOM 240 O CYS A 360 7.067 -3.793 6.018 1.00 0.00 O ATOM 241 CB CYS A 360 4.866 -1.499 5.383 1.00 0.00 C ATOM 242 SG CYS A 360 3.403 -2.241 4.591 1.00 0.00 S ATOM 0 H CYS A 360 5.392 -1.998 2.834 1.00 0.00 H new ATOM 0 HA CYS A 360 7.006 -1.369 5.230 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.864 -1.759 6.441 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.788 -0.414 5.322 1.00 0.00 H new ATOM 0 HG CYS A 360 3.445 -2.022 3.310 1.00 0.00 H new ATOM 247 N GLY A 361 5.908 -4.263 4.148 1.00 0.00 N ATOM 248 CA GLY A 361 6.070 -5.697 4.304 1.00 0.00 C ATOM 249 C GLY A 361 4.824 -6.365 4.851 1.00 0.00 C ATOM 250 O GLY A 361 4.802 -6.810 5.998 1.00 0.00 O ATOM 0 H GLY A 361 5.376 -3.979 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.321 -6.138 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.908 -5.894 4.973 1.00 0.00 H new ATOM 254 N LYS A 362 3.782 -6.433 4.029 1.00 0.00 N ATOM 255 CA LYS A 362 2.525 -7.051 4.436 1.00 0.00 C ATOM 256 C LYS A 362 1.934 -7.879 3.300 1.00 0.00 C ATOM 257 O LYS A 362 2.378 -7.787 2.155 1.00 0.00 O ATOM 258 CB LYS A 362 1.525 -5.979 4.874 1.00 0.00 C ATOM 259 CG LYS A 362 1.823 -5.392 6.242 1.00 0.00 C ATOM 260 CD LYS A 362 0.762 -4.389 6.663 1.00 0.00 C ATOM 261 CE LYS A 362 0.802 -4.129 8.161 1.00 0.00 C ATOM 262 NZ LYS A 362 1.847 -3.132 8.522 1.00 0.00 N ATOM 0 H LYS A 362 3.783 -6.068 3.077 1.00 0.00 H new ATOM 0 HA LYS A 362 2.729 -7.714 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.520 -5.176 4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.524 -6.410 4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 362 1.879 -6.194 6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.798 -4.906 6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.912 -3.452 6.126 1.00 0.00 H new ATOM 0 HD3 LYS A 362 -0.223 -4.762 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.172 -3.771 8.494 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.995 -5.064 8.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 1.843 -2.982 9.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 2.780 -3.485 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 1.649 -2.232 8.040 1.00 0.00 H new ATOM 276 N ILE A 363 0.929 -8.686 3.624 1.00 0.00 N ATOM 277 CA ILE A 363 0.275 -9.529 2.629 1.00 0.00 C ATOM 278 C ILE A 363 -1.210 -9.200 2.521 1.00 0.00 C ATOM 279 O ILE A 363 -1.909 -9.098 3.529 1.00 0.00 O ATOM 280 CB ILE A 363 0.436 -11.023 2.965 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.916 -11.378 3.118 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.211 -11.880 1.887 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.714 -11.202 1.845 1.00 0.00 C ATOM 0 H ILE A 363 0.550 -8.774 4.567 1.00 0.00 H new ATOM 0 HA ILE A 363 0.760 -9.326 1.674 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.065 -11.223 3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.352 -10.755 3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 363 2.001 -12.413 3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.089 -12.934 2.138 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.273 -11.643 1.822 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.265 -11.678 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.754 -11.472 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.304 -11.845 1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.660 -10.162 1.523 1.00 0.00 H new ATOM 295 N PHE A 364 -1.686 -9.037 1.291 1.00 0.00 N ATOM 296 CA PHE A 364 -3.089 -8.721 1.050 1.00 0.00 C ATOM 297 C PHE A 364 -3.700 -9.690 0.043 1.00 0.00 C ATOM 298 O PHE A 364 -2.988 -10.316 -0.743 1.00 0.00 O ATOM 299 CB PHE A 364 -3.230 -7.284 0.543 1.00 0.00 C ATOM 300 CG PHE A 364 -2.748 -6.252 1.522 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.491 -5.950 2.652 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.553 -5.584 1.313 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.050 -5.002 3.556 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.107 -4.635 2.213 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.857 -4.342 3.335 1.00 0.00 C ATOM 0 H PHE A 364 -1.121 -9.119 0.446 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.625 -8.820 1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.672 -7.179 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.277 -7.091 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.426 -6.461 2.828 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.963 -5.807 0.437 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.637 -4.778 4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.172 -4.123 2.039 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.511 -3.599 4.038 1.00 0.00 H new ATOM 315 N ARG A 365 -5.023 -9.809 0.073 1.00 0.00 N ATOM 316 CA ARG A 365 -5.730 -10.704 -0.836 1.00 0.00 C ATOM 317 C ARG A 365 -5.853 -10.082 -2.224 1.00 0.00 C ATOM 318 O ARG A 365 -5.457 -10.685 -3.222 1.00 0.00 O ATOM 319 CB ARG A 365 -7.120 -11.029 -0.287 1.00 0.00 C ATOM 320 CG ARG A 365 -7.784 -12.212 -0.971 1.00 0.00 C ATOM 321 CD ARG A 365 -9.285 -12.226 -0.728 1.00 0.00 C ATOM 322 NE ARG A 365 -9.999 -11.355 -1.659 1.00 0.00 N ATOM 323 CZ ARG A 365 -11.318 -11.200 -1.656 1.00 0.00 C ATOM 324 NH1 ARG A 365 -12.064 -11.854 -0.776 1.00 0.00 N ATOM 325 NH2 ARG A 365 -11.894 -10.390 -2.535 1.00 0.00 N ATOM 0 H ARG A 365 -5.627 -9.297 0.716 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.155 -11.626 -0.919 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.041 -11.235 0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.758 -10.152 -0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -7.588 -12.171 -2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -7.346 -13.140 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.659 -13.245 -0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -9.490 -11.909 0.295 1.00 0.00 H new ATOM 0 HE ARG A 365 -9.454 -10.838 -2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -11.625 -12.478 -0.099 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -13.077 -11.733 -0.776 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -11.324 -9.886 -3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -12.907 -10.272 -2.532 1.00 0.00 H new ATOM 339 N ASP A 366 -6.404 -8.875 -2.280 1.00 0.00 N ATOM 340 CA ASP A 366 -6.578 -8.171 -3.545 1.00 0.00 C ATOM 341 C ASP A 366 -5.802 -6.858 -3.549 1.00 0.00 C ATOM 342 O ASP A 366 -5.213 -6.470 -2.539 1.00 0.00 O ATOM 343 CB ASP A 366 -8.062 -7.901 -3.803 1.00 0.00 C ATOM 344 CG ASP A 366 -8.819 -7.572 -2.532 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.746 -6.410 -2.081 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.487 -8.477 -1.988 1.00 0.00 O ATOM 0 H ASP A 366 -6.738 -8.363 -1.463 1.00 0.00 H new ATOM 0 HA ASP A 366 -6.187 -8.805 -4.341 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.161 -7.074 -4.506 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.511 -8.775 -4.274 1.00 0.00 H new ATOM 351 N VAL A 367 -5.803 -6.178 -4.691 1.00 0.00 N ATOM 352 CA VAL A 367 -5.099 -4.909 -4.826 1.00 0.00 C ATOM 353 C VAL A 367 -5.964 -3.747 -4.350 1.00 0.00 C ATOM 354 O VAL A 367 -5.452 -2.721 -3.902 1.00 0.00 O ATOM 355 CB VAL A 367 -4.675 -4.655 -6.285 1.00 0.00 C ATOM 356 CG1 VAL A 367 -3.834 -3.391 -6.385 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.918 -5.854 -6.836 1.00 0.00 C ATOM 0 H VAL A 367 -6.284 -6.485 -5.536 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.207 -4.974 -4.202 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.573 -4.513 -6.886 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.544 -3.228 -7.423 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.415 -2.539 -6.033 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -2.940 -3.499 -5.771 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.626 -5.657 -7.868 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.027 -6.030 -6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.558 -6.736 -6.802 1.00 0.00 H new ATOM 367 N TYR A 368 -7.278 -3.916 -4.450 1.00 0.00 N ATOM 368 CA TYR A 368 -8.215 -2.880 -4.032 1.00 0.00 C ATOM 369 C TYR A 368 -7.931 -2.434 -2.601 1.00 0.00 C ATOM 370 O TYR A 368 -8.013 -1.248 -2.280 1.00 0.00 O ATOM 371 CB TYR A 368 -9.653 -3.389 -4.143 1.00 0.00 C ATOM 372 CG TYR A 368 -10.684 -2.409 -3.629 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.910 -1.203 -4.281 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.432 -2.690 -2.493 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.850 -0.305 -3.815 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.376 -1.798 -2.020 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.580 -0.607 -2.684 1.00 0.00 C ATOM 378 OH TYR A 368 -13.519 0.285 -2.218 1.00 0.00 O ATOM 0 H TYR A 368 -7.718 -4.760 -4.817 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.088 -2.023 -4.693 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.869 -3.617 -5.187 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.743 -4.323 -3.588 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.341 -0.964 -5.167 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.273 -3.622 -1.970 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.013 0.629 -4.333 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -12.950 -2.032 -1.136 1.00 0.00 H new ATOM 0 HH TYR A 368 -13.946 -0.079 -1.414 1.00 0.00 H new ATOM 388 N HIS A 369 -7.595 -3.393 -1.744 1.00 0.00 N ATOM 389 CA HIS A 369 -7.296 -3.101 -0.347 1.00 0.00 C ATOM 390 C HIS A 369 -5.936 -2.423 -0.212 1.00 0.00 C ATOM 391 O HIS A 369 -5.710 -1.639 0.711 1.00 0.00 O ATOM 392 CB HIS A 369 -7.323 -4.385 0.482 1.00 0.00 C ATOM 393 CG HIS A 369 -8.706 -4.847 0.826 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.005 -6.155 1.147 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.874 -4.167 0.900 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.297 -6.259 1.401 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.847 -5.067 1.259 1.00 0.00 N ATOM 0 H HIS A 369 -7.523 -4.380 -1.993 1.00 0.00 H new ATOM 0 HA HIS A 369 -8.060 -2.420 0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.812 -5.174 -0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.763 -4.225 1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -10.015 -3.113 0.712 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -10.815 -7.165 1.678 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.834 -4.850 1.394 1.00 0.00 H new ATOM 405 N LEU A 370 -5.033 -2.730 -1.137 1.00 0.00 N ATOM 406 CA LEU A 370 -3.695 -2.151 -1.122 1.00 0.00 C ATOM 407 C LEU A 370 -3.723 -0.700 -1.591 1.00 0.00 C ATOM 408 O LEU A 370 -2.893 0.111 -1.182 1.00 0.00 O ATOM 409 CB LEU A 370 -2.754 -2.968 -2.010 1.00 0.00 C ATOM 410 CG LEU A 370 -1.365 -2.373 -2.241 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.577 -2.333 -0.941 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.613 -3.170 -3.297 1.00 0.00 C ATOM 0 H LEU A 370 -5.204 -3.377 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.328 -2.174 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.635 -3.956 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.233 -3.109 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.485 -1.351 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.409 -1.906 -1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -1.107 -1.719 -0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.467 -3.345 -0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.374 -2.733 -3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.505 -4.203 -2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.168 -3.147 -4.235 1.00 0.00 H new ATOM 424 N ASN A 371 -4.686 -0.380 -2.450 1.00 0.00 N ATOM 425 CA ASN A 371 -4.823 0.974 -2.974 1.00 0.00 C ATOM 426 C ASN A 371 -4.879 1.993 -1.839 1.00 0.00 C ATOM 427 O ASN A 371 -4.017 2.866 -1.733 1.00 0.00 O ATOM 428 CB ASN A 371 -6.083 1.084 -3.835 1.00 0.00 C ATOM 429 CG ASN A 371 -5.949 0.344 -5.152 1.00 0.00 C ATOM 430 OD1 ASN A 371 -4.902 -0.231 -5.450 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.012 0.356 -5.948 1.00 0.00 N ATOM 0 H ASN A 371 -5.382 -1.039 -2.798 1.00 0.00 H new ATOM 0 HA ASN A 371 -3.950 1.189 -3.590 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.934 0.685 -3.282 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.295 2.135 -4.032 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -6.981 -0.124 -6.847 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.859 0.846 -5.660 1.00 0.00 H new ATOM 438 N ARG A 372 -5.898 1.874 -0.994 1.00 0.00 N ATOM 439 CA ARG A 372 -6.066 2.785 0.132 1.00 0.00 C ATOM 440 C ARG A 372 -4.875 2.702 1.081 1.00 0.00 C ATOM 441 O ARG A 372 -4.549 3.668 1.772 1.00 0.00 O ATOM 442 CB ARG A 372 -7.357 2.463 0.887 1.00 0.00 C ATOM 443 CG ARG A 372 -7.587 3.345 2.103 1.00 0.00 C ATOM 444 CD ARG A 372 -9.057 3.387 2.490 1.00 0.00 C ATOM 445 NE ARG A 372 -9.484 2.159 3.154 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.628 2.042 3.820 1.00 0.00 C ATOM 447 NH1 ARG A 372 -11.455 3.075 3.910 1.00 0.00 N ATOM 448 NH2 ARG A 372 -10.946 0.891 4.398 1.00 0.00 N ATOM 0 H ARG A 372 -6.619 1.156 -1.068 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.126 3.800 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.202 2.569 0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.332 1.420 1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -6.999 2.971 2.941 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.236 4.355 1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.234 4.236 3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.662 3.546 1.597 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.870 1.346 3.104 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.214 3.962 3.467 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -12.333 2.983 4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.312 0.095 4.331 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -11.824 0.802 4.909 1.00 0.00 H new ATOM 462 N HIS A 373 -4.228 1.541 1.110 1.00 0.00 N ATOM 463 CA HIS A 373 -3.072 1.331 1.975 1.00 0.00 C ATOM 464 C HIS A 373 -1.877 2.147 1.492 1.00 0.00 C ATOM 465 O HIS A 373 -1.056 2.599 2.290 1.00 0.00 O ATOM 466 CB HIS A 373 -2.706 -0.153 2.022 1.00 0.00 C ATOM 467 CG HIS A 373 -1.439 -0.434 2.770 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.372 -0.478 4.147 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.186 -0.687 2.325 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.132 -0.745 4.516 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.607 -0.877 3.429 1.00 0.00 N ATOM 0 H HIS A 373 -4.484 0.732 0.545 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.335 1.664 2.979 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.523 -0.706 2.486 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.607 -0.527 1.003 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.131 -0.731 1.293 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.218 -0.839 5.533 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.605 -1.086 3.413 1.00 0.00 H new ATOM 479 N LYS A 374 -1.784 2.330 0.179 1.00 0.00 N ATOM 480 CA LYS A 374 -0.690 3.092 -0.412 1.00 0.00 C ATOM 481 C LYS A 374 -0.811 4.573 -0.071 1.00 0.00 C ATOM 482 O LYS A 374 0.192 5.276 0.056 1.00 0.00 O ATOM 483 CB LYS A 374 -0.675 2.907 -1.931 1.00 0.00 C ATOM 484 CG LYS A 374 0.170 1.732 -2.393 1.00 0.00 C ATOM 485 CD LYS A 374 0.248 1.663 -3.909 1.00 0.00 C ATOM 486 CE LYS A 374 -1.072 1.211 -4.515 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.051 1.279 -6.002 1.00 0.00 N ATOM 0 H LYS A 374 -2.453 1.961 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 374 0.246 2.718 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.698 2.768 -2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.300 3.819 -2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 374 1.175 1.821 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.253 0.805 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.515 2.643 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 374 1.039 0.973 -4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -1.285 0.189 -4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.880 1.836 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -1.968 0.963 -6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -0.873 2.259 -6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -0.297 0.663 -6.367 1.00 0.00 H new ATOM 501 N LEU A 375 -2.045 5.042 0.078 1.00 0.00 N ATOM 502 CA LEU A 375 -2.298 6.441 0.407 1.00 0.00 C ATOM 503 C LEU A 375 -1.715 6.794 1.771 1.00 0.00 C ATOM 504 O LEU A 375 -1.285 7.924 2.000 1.00 0.00 O ATOM 505 CB LEU A 375 -3.801 6.725 0.392 1.00 0.00 C ATOM 506 CG LEU A 375 -4.473 6.718 -0.981 1.00 0.00 C ATOM 507 CD1 LEU A 375 -5.966 6.464 -0.844 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.217 8.031 -1.707 1.00 0.00 C ATOM 0 H LEU A 375 -2.886 4.474 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.810 7.060 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.296 5.985 1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.971 7.698 0.852 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.041 5.910 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.427 6.463 -1.832 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.128 5.498 -0.366 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.414 7.249 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.703 8.008 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.621 8.856 -1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.144 8.170 -1.839 1.00 0.00 H new ATOM 520 N SER A 376 -1.703 5.818 2.674 1.00 0.00 N ATOM 521 CA SER A 376 -1.174 6.026 4.017 1.00 0.00 C ATOM 522 C SER A 376 0.340 6.214 3.981 1.00 0.00 C ATOM 523 O SER A 376 0.904 6.958 4.785 1.00 0.00 O ATOM 524 CB SER A 376 -1.531 4.842 4.917 1.00 0.00 C ATOM 525 OG SER A 376 -0.532 3.838 4.860 1.00 0.00 O ATOM 0 H SER A 376 -2.053 4.876 2.500 1.00 0.00 H new ATOM 0 HA SER A 376 -1.626 6.931 4.423 1.00 0.00 H new ATOM 0 HB2 SER A 376 -1.648 5.185 5.945 1.00 0.00 H new ATOM 0 HB3 SER A 376 -2.489 4.424 4.610 1.00 0.00 H new ATOM 0 HG SER A 376 -0.624 3.332 4.025 1.00 0.00 H new ATOM 531 N HIS A 377 0.993 5.535 3.044 1.00 0.00 N ATOM 532 CA HIS A 377 2.442 5.627 2.902 1.00 0.00 C ATOM 533 C HIS A 377 2.855 7.021 2.441 1.00 0.00 C ATOM 534 O HIS A 377 2.325 7.544 1.461 1.00 0.00 O ATOM 535 CB HIS A 377 2.946 4.579 1.909 1.00 0.00 C ATOM 536 CG HIS A 377 3.019 3.197 2.483 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.382 2.942 3.788 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.770 1.991 1.921 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.356 1.639 4.004 1.00 0.00 C ATOM 540 NE2 HIS A 377 2.987 1.039 2.886 1.00 0.00 N ATOM 0 H HIS A 377 0.542 4.915 2.371 1.00 0.00 H new ATOM 0 HA HIS A 377 2.891 5.438 3.877 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.289 4.568 1.040 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.936 4.870 1.557 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.632 3.649 4.479 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.459 1.811 0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.596 1.148 4.936 1.00 0.00 H new