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 100:sc= -0.352 USER MOD Set 1.2: A 360 CYS SG : rot -48:sc= -0.147 USER MOD Set 1.3: A 362 LYS NZ :NH3+ -170:sc= -0.18 (180deg=0) USER MOD Set 1.4: A 373 HIS : no HD1:sc= -0.694 K(o=-2.3,f=-4.6) USER MOD Set 1.5: A 377 HIS : no HE2:sc= -0.911 K(o=-2.3,f=-4.1) USER MOD Single : A 354 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.13) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= -0.0513 X(o=-0.051,f=-0.25) USER MOD Single : A 371 ASN :FLIP amide:sc= -0.0225 F(o=-0.68,f=-0.023) USER MOD Single : A 374 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -0.984 -13.782 -4.831 1.00 0.00 N ATOM 151 CA GLN A 354 -1.619 -12.833 -3.924 1.00 0.00 C ATOM 152 C GLN A 354 -0.929 -11.474 -3.989 1.00 0.00 C ATOM 153 O GLN A 354 0.022 -11.284 -4.746 1.00 0.00 O ATOM 154 CB GLN A 354 -1.587 -13.366 -2.490 1.00 0.00 C ATOM 155 CG GLN A 354 -0.182 -13.535 -1.935 1.00 0.00 C ATOM 156 CD GLN A 354 0.413 -14.892 -2.256 1.00 0.00 C ATOM 157 OE1 GLN A 354 1.449 -14.988 -2.915 1.00 0.00 O ATOM 158 NE2 GLN A 354 -0.240 -15.950 -1.791 1.00 0.00 N ATOM 0 HA GLN A 354 -2.656 -12.709 -4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.144 -12.685 -1.846 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.100 -14.327 -2.457 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.461 -12.755 -2.342 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.204 -13.399 -0.854 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -1.095 -15.824 -1.249 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.113 -16.889 -1.975 1.00 0.00 H new ATOM 167 N VAL A 355 -1.417 -10.530 -3.189 1.00 0.00 N ATOM 168 CA VAL A 355 -0.847 -9.188 -3.155 1.00 0.00 C ATOM 169 C VAL A 355 -0.043 -8.965 -1.880 1.00 0.00 C ATOM 170 O VAL A 355 -0.431 -9.415 -0.802 1.00 0.00 O ATOM 171 CB VAL A 355 -1.944 -8.111 -3.253 1.00 0.00 C ATOM 172 CG1 VAL A 355 -1.324 -6.731 -3.409 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.887 -8.414 -4.408 1.00 0.00 C ATOM 0 H VAL A 355 -2.205 -10.670 -2.557 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.186 -9.102 -4.017 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.523 -8.121 -2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -2.114 -5.983 -3.477 1.00 0.00 H new ATOM 0 HG12 VAL A 355 -0.693 -6.516 -2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.720 -6.704 -4.316 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.656 -7.643 -4.462 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.325 -8.432 -5.342 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.357 -9.384 -4.249 1.00 0.00 H new ATOM 183 N ALA A 356 1.080 -8.266 -2.010 1.00 0.00 N ATOM 184 CA ALA A 356 1.939 -7.980 -0.867 1.00 0.00 C ATOM 185 C ALA A 356 2.610 -6.619 -1.012 1.00 0.00 C ATOM 186 O ALA A 356 3.078 -6.257 -2.092 1.00 0.00 O ATOM 187 CB ALA A 356 2.986 -9.073 -0.707 1.00 0.00 C ATOM 0 H ALA A 356 1.416 -7.887 -2.895 1.00 0.00 H new ATOM 0 HA ALA A 356 1.316 -7.955 0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 356 3.620 -8.847 0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.491 -10.031 -0.549 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.598 -9.125 -1.608 1.00 0.00 H new ATOM 193 N CYS A 357 2.654 -5.866 0.083 1.00 0.00 N ATOM 194 CA CYS A 357 3.267 -4.544 0.078 1.00 0.00 C ATOM 195 C CYS A 357 4.752 -4.631 0.416 1.00 0.00 C ATOM 196 O CYS A 357 5.125 -5.041 1.515 1.00 0.00 O ATOM 197 CB CYS A 357 2.559 -3.627 1.077 1.00 0.00 C ATOM 198 SG CYS A 357 2.928 -1.857 0.854 1.00 0.00 S ATOM 0 H CYS A 357 2.272 -6.150 0.985 1.00 0.00 H new ATOM 0 HA CYS A 357 3.164 -4.128 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.483 -3.776 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.842 -3.921 2.088 1.00 0.00 H new ATOM 0 HG CYS A 357 1.953 -1.289 0.208 1.00 0.00 H new ATOM 203 N GLU A 358 5.595 -4.244 -0.537 1.00 0.00 N ATOM 204 CA GLU A 358 7.039 -4.279 -0.340 1.00 0.00 C ATOM 205 C GLU A 358 7.517 -3.038 0.408 1.00 0.00 C ATOM 206 O GLU A 358 8.562 -3.056 1.059 1.00 0.00 O ATOM 207 CB GLU A 358 7.757 -4.385 -1.686 1.00 0.00 C ATOM 208 CG GLU A 358 7.634 -5.752 -2.337 1.00 0.00 C ATOM 209 CD GLU A 358 8.132 -5.765 -3.769 1.00 0.00 C ATOM 210 OE1 GLU A 358 7.842 -4.800 -4.507 1.00 0.00 O ATOM 211 OE2 GLU A 358 8.813 -6.740 -4.151 1.00 0.00 O ATOM 0 H GLU A 358 5.302 -3.903 -1.453 1.00 0.00 H new ATOM 0 HA GLU A 358 7.277 -5.157 0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.354 -3.632 -2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 358 8.813 -4.153 -1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 358 8.198 -6.480 -1.754 1.00 0.00 H new ATOM 0 HG3 GLU A 358 6.591 -6.067 -2.317 1.00 0.00 H new ATOM 218 N ILE A 359 6.744 -1.961 0.309 1.00 0.00 N ATOM 219 CA ILE A 359 7.088 -0.711 0.976 1.00 0.00 C ATOM 220 C ILE A 359 7.379 -0.939 2.456 1.00 0.00 C ATOM 221 O ILE A 359 8.397 -0.484 2.977 1.00 0.00 O ATOM 222 CB ILE A 359 5.959 0.328 0.841 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.668 0.608 -0.635 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.332 1.612 1.566 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.317 1.246 -0.874 1.00 0.00 C ATOM 0 H ILE A 359 5.876 -1.929 -0.226 1.00 0.00 H new ATOM 0 HA ILE A 359 7.984 -0.329 0.487 1.00 0.00 H new ATOM 0 HB ILE A 359 5.056 -0.076 1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.445 1.261 -1.033 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.723 -0.328 -1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.524 2.337 1.462 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.494 1.399 2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.245 2.022 1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.179 1.416 -1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.532 0.585 -0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.266 2.198 -0.346 1.00 0.00 H new ATOM 237 N CYS A 360 6.478 -1.649 3.128 1.00 0.00 N ATOM 238 CA CYS A 360 6.638 -1.940 4.547 1.00 0.00 C ATOM 239 C CYS A 360 6.798 -3.439 4.780 1.00 0.00 C ATOM 240 O CYS A 360 7.583 -3.866 5.626 1.00 0.00 O ATOM 241 CB CYS A 360 5.435 -1.416 5.335 1.00 0.00 C ATOM 242 SG CYS A 360 3.824 -1.958 4.680 1.00 0.00 S ATOM 0 H CYS A 360 5.630 -2.033 2.712 1.00 0.00 H new ATOM 0 HA CYS A 360 7.540 -1.437 4.896 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.523 -1.743 6.371 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.465 -0.326 5.341 1.00 0.00 H new ATOM 0 HG CYS A 360 3.794 -1.773 3.394 1.00 0.00 H new ATOM 247 N GLY A 361 6.048 -4.234 4.023 1.00 0.00 N ATOM 248 CA GLY A 361 6.122 -5.677 4.162 1.00 0.00 C ATOM 249 C GLY A 361 4.861 -6.267 4.761 1.00 0.00 C ATOM 250 O GLY A 361 4.792 -6.511 5.966 1.00 0.00 O ATOM 0 H GLY A 361 5.391 -3.905 3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.300 -6.124 3.184 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.974 -5.935 4.790 1.00 0.00 H new ATOM 254 N LYS A 362 3.858 -6.496 3.920 1.00 0.00 N ATOM 255 CA LYS A 362 2.592 -7.060 4.372 1.00 0.00 C ATOM 256 C LYS A 362 1.949 -7.903 3.275 1.00 0.00 C ATOM 257 O LYS A 362 2.338 -7.822 2.109 1.00 0.00 O ATOM 258 CB LYS A 362 1.636 -5.944 4.799 1.00 0.00 C ATOM 259 CG LYS A 362 2.116 -5.163 6.010 1.00 0.00 C ATOM 260 CD LYS A 362 0.951 -4.616 6.818 1.00 0.00 C ATOM 261 CE LYS A 362 0.101 -3.661 5.995 1.00 0.00 C ATOM 262 NZ LYS A 362 -0.616 -2.677 6.852 1.00 0.00 N ATOM 0 H LYS A 362 3.898 -6.299 2.920 1.00 0.00 H new ATOM 0 HA LYS A 362 2.795 -7.703 5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.498 -5.256 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.660 -6.377 5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.727 -5.808 6.641 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.753 -4.340 5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.333 -5.441 7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 362 1.329 -4.100 7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 362 0.735 -3.130 5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.623 -4.230 5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -1.310 -2.157 6.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -1.107 -3.178 7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 0.068 -2.007 7.258 1.00 0.00 H new ATOM 276 N ILE A 363 0.964 -8.709 3.656 1.00 0.00 N ATOM 277 CA ILE A 363 0.266 -9.564 2.703 1.00 0.00 C ATOM 278 C ILE A 363 -1.232 -9.281 2.707 1.00 0.00 C ATOM 279 O ILE A 363 -1.896 -9.408 3.736 1.00 0.00 O ATOM 280 CB ILE A 363 0.497 -11.055 3.010 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.995 -11.354 3.096 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.162 -11.923 1.949 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.731 -11.136 1.793 1.00 0.00 C ATOM 0 H ILE A 363 0.631 -8.788 4.617 1.00 0.00 H new ATOM 0 HA ILE A 363 0.674 -9.338 1.718 1.00 0.00 H new ATOM 0 HB ILE A 363 0.043 -11.287 3.974 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.440 -10.722 3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 363 2.133 -12.388 3.413 1.00 0.00 H new ATOM 0 HG21 ILE A 363 0.010 -12.974 2.180 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.234 -11.726 1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.265 -11.692 0.973 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.788 -11.367 1.929 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.313 -11.787 1.026 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.624 -10.096 1.484 1.00 0.00 H new ATOM 295 N PHE A 364 -1.760 -8.900 1.549 1.00 0.00 N ATOM 296 CA PHE A 364 -3.181 -8.601 1.417 1.00 0.00 C ATOM 297 C PHE A 364 -3.886 -9.666 0.582 1.00 0.00 C ATOM 298 O PHE A 364 -3.270 -10.639 0.149 1.00 0.00 O ATOM 299 CB PHE A 364 -3.377 -7.224 0.779 1.00 0.00 C ATOM 300 CG PHE A 364 -2.848 -6.094 1.616 1.00 0.00 C ATOM 301 CD1 PHE A 364 -1.530 -5.685 1.497 1.00 0.00 C ATOM 302 CD2 PHE A 364 -3.669 -5.443 2.523 1.00 0.00 C ATOM 303 CE1 PHE A 364 -1.040 -4.646 2.266 1.00 0.00 C ATOM 304 CE2 PHE A 364 -3.185 -4.403 3.294 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.868 -4.005 3.166 1.00 0.00 C ATOM 0 H PHE A 364 -1.225 -8.791 0.688 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.620 -8.597 2.415 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.882 -7.209 -0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.440 -7.064 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -0.878 -6.184 0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -4.699 -5.752 2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -0.011 -4.336 2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -3.835 -3.902 3.996 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.487 -3.194 3.769 1.00 0.00 H new ATOM 315 N ARG A 365 -5.183 -9.473 0.362 1.00 0.00 N ATOM 316 CA ARG A 365 -5.973 -10.417 -0.419 1.00 0.00 C ATOM 317 C ARG A 365 -6.049 -9.984 -1.880 1.00 0.00 C ATOM 318 O ARG A 365 -5.955 -10.810 -2.789 1.00 0.00 O ATOM 319 CB ARG A 365 -7.383 -10.538 0.162 1.00 0.00 C ATOM 320 CG ARG A 365 -7.415 -11.124 1.565 1.00 0.00 C ATOM 321 CD ARG A 365 -8.835 -11.453 1.998 1.00 0.00 C ATOM 322 NE ARG A 365 -9.231 -12.800 1.597 1.00 0.00 N ATOM 323 CZ ARG A 365 -10.378 -13.367 1.956 1.00 0.00 C ATOM 324 NH1 ARG A 365 -11.237 -12.706 2.719 1.00 0.00 N ATOM 325 NH2 ARG A 365 -10.667 -14.597 1.551 1.00 0.00 N ATOM 0 H ARG A 365 -5.708 -8.672 0.713 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.483 -11.389 -0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.846 -9.551 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.986 -11.162 -0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -6.805 -12.027 1.598 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -6.974 -10.416 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -8.915 -11.359 3.081 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -9.524 -10.728 1.564 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.592 -13.335 1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -11.018 -11.760 3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -12.117 -13.143 2.993 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -10.008 -15.108 0.963 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -11.548 -15.031 1.827 1.00 0.00 H new ATOM 339 N ASP A 366 -6.221 -8.685 -2.099 1.00 0.00 N ATOM 340 CA ASP A 366 -6.309 -8.142 -3.449 1.00 0.00 C ATOM 341 C ASP A 366 -5.658 -6.764 -3.525 1.00 0.00 C ATOM 342 O ASP A 366 -5.283 -6.187 -2.504 1.00 0.00 O ATOM 343 CB ASP A 366 -7.771 -8.054 -3.892 1.00 0.00 C ATOM 344 CG ASP A 366 -8.691 -7.620 -2.767 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.693 -6.417 -2.434 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.408 -8.485 -2.221 1.00 0.00 O ATOM 0 H ASP A 366 -6.302 -7.988 -1.358 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.774 -8.814 -4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -7.855 -7.349 -4.719 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.093 -9.025 -4.267 1.00 0.00 H new ATOM 351 N VAL A 367 -5.526 -6.243 -4.740 1.00 0.00 N ATOM 352 CA VAL A 367 -4.920 -4.934 -4.949 1.00 0.00 C ATOM 353 C VAL A 367 -5.886 -3.815 -4.575 1.00 0.00 C ATOM 354 O VAL A 367 -5.468 -2.719 -4.201 1.00 0.00 O ATOM 355 CB VAL A 367 -4.478 -4.747 -6.413 1.00 0.00 C ATOM 356 CG1 VAL A 367 -3.873 -3.367 -6.616 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.494 -5.835 -6.815 1.00 0.00 C ATOM 0 H VAL A 367 -5.831 -6.708 -5.595 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.043 -4.885 -4.303 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.356 -4.829 -7.053 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.567 -3.253 -7.656 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.613 -2.606 -6.370 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.005 -3.251 -5.967 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.192 -5.688 -7.852 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.616 -5.787 -6.171 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -3.968 -6.811 -6.710 1.00 0.00 H new ATOM 367 N TYR A 368 -7.179 -4.100 -4.676 1.00 0.00 N ATOM 368 CA TYR A 368 -8.206 -3.117 -4.350 1.00 0.00 C ATOM 369 C TYR A 368 -7.976 -2.531 -2.960 1.00 0.00 C ATOM 370 O TYR A 368 -8.257 -1.357 -2.714 1.00 0.00 O ATOM 371 CB TYR A 368 -9.594 -3.754 -4.424 1.00 0.00 C ATOM 372 CG TYR A 368 -10.718 -2.748 -4.525 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.822 -1.901 -5.621 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.676 -2.645 -3.524 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.847 -0.980 -5.716 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.705 -1.728 -3.612 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.786 -0.897 -4.710 1.00 0.00 C ATOM 378 OH TYR A 368 -13.809 0.019 -4.802 1.00 0.00 O ATOM 0 H TYR A 368 -7.541 -5.003 -4.981 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.146 -2.310 -5.080 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.634 -4.418 -5.287 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.749 -4.371 -3.539 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.089 -1.964 -6.412 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.615 -3.293 -2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -11.913 -0.328 -6.574 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.442 -1.662 -2.825 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.384 -0.053 -4.012 1.00 0.00 H new ATOM 388 N HIS A 369 -7.464 -3.357 -2.054 1.00 0.00 N ATOM 389 CA HIS A 369 -7.195 -2.922 -0.688 1.00 0.00 C ATOM 390 C HIS A 369 -5.842 -2.223 -0.597 1.00 0.00 C ATOM 391 O HIS A 369 -5.669 -1.281 0.178 1.00 0.00 O ATOM 392 CB HIS A 369 -7.230 -4.117 0.266 1.00 0.00 C ATOM 393 CG HIS A 369 -8.610 -4.636 0.526 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.727 -3.827 0.545 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.052 -5.890 0.777 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.796 -4.562 0.798 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.413 -5.818 0.943 1.00 0.00 N ATOM 0 H HIS A 369 -7.227 -4.331 -2.241 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.971 -2.213 -0.399 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.621 -4.920 -0.149 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.775 -3.828 1.213 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -8.446 -6.782 0.836 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.810 -4.198 0.873 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.028 -6.606 1.145 1.00 0.00 H new ATOM 405 N LEU A 370 -4.886 -2.690 -1.392 1.00 0.00 N ATOM 406 CA LEU A 370 -3.547 -2.109 -1.401 1.00 0.00 C ATOM 407 C LEU A 370 -3.586 -0.657 -1.866 1.00 0.00 C ATOM 408 O LEU A 370 -2.824 0.180 -1.384 1.00 0.00 O ATOM 409 CB LEU A 370 -2.623 -2.923 -2.308 1.00 0.00 C ATOM 410 CG LEU A 370 -1.259 -2.301 -2.609 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.409 -2.244 -1.348 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.544 -3.084 -3.701 1.00 0.00 C ATOM 0 H LEU A 370 -5.012 -3.469 -2.039 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.160 -2.134 -0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.462 -3.898 -1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.137 -3.098 -3.253 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.416 -1.282 -2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.558 -1.799 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.915 -1.640 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.260 -3.253 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.425 -2.627 -3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.399 -4.114 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.146 -3.073 -4.610 1.00 0.00 H new ATOM 424 N ASN A 371 -4.481 -0.366 -2.805 1.00 0.00 N ATOM 425 CA ASN A 371 -4.621 0.986 -3.334 1.00 0.00 C ATOM 426 C ASN A 371 -4.825 1.993 -2.206 1.00 0.00 C ATOM 427 O ASN A 371 -4.302 3.107 -2.253 1.00 0.00 O ATOM 428 CB ASN A 371 -5.795 1.054 -4.312 1.00 0.00 C ATOM 429 CG ASN A 371 -5.447 0.485 -5.674 1.00 0.00 C ATOM 430 OD1 ASN A 371 -6.172 -0.548 -6.087 1.00 0.00 O flip ATOM 431 ND2 ASN A 371 -4.537 0.969 -6.347 1.00 0.00 N flip ATOM 0 H ASN A 371 -5.120 -1.048 -3.215 1.00 0.00 H new ATOM 0 HA ASN A 371 -3.702 1.240 -3.862 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.641 0.506 -3.898 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.111 2.091 -4.425 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -4.006 1.763 -5.990 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -4.314 0.576 -7.262 1.00 0.00 H new ATOM 438 N ARG A 372 -5.588 1.593 -1.194 1.00 0.00 N ATOM 439 CA ARG A 372 -5.862 2.461 -0.055 1.00 0.00 C ATOM 440 C ARG A 372 -4.682 2.476 0.913 1.00 0.00 C ATOM 441 O ARG A 372 -4.328 3.521 1.460 1.00 0.00 O ATOM 442 CB ARG A 372 -7.126 1.999 0.673 1.00 0.00 C ATOM 443 CG ARG A 372 -7.747 3.071 1.553 1.00 0.00 C ATOM 444 CD ARG A 372 -7.181 3.030 2.964 1.00 0.00 C ATOM 445 NE ARG A 372 -7.584 1.822 3.680 1.00 0.00 N ATOM 446 CZ ARG A 372 -7.000 1.400 4.796 1.00 0.00 C ATOM 447 NH1 ARG A 372 -5.993 2.086 5.321 1.00 0.00 N ATOM 448 NH2 ARG A 372 -7.422 0.291 5.390 1.00 0.00 N ATOM 0 H ARG A 372 -6.027 0.674 -1.140 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.016 3.473 -0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -7.861 1.674 -0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -6.885 1.131 1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.566 4.053 1.115 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -8.828 2.933 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -6.093 3.079 2.920 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -7.518 3.908 3.515 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.356 1.273 3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -5.666 2.939 4.868 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -5.546 1.760 6.178 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -8.196 -0.239 4.990 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -6.972 -0.031 6.247 1.00 0.00 H new ATOM 462 N HIS A 373 -4.078 1.310 1.119 1.00 0.00 N ATOM 463 CA HIS A 373 -2.938 1.190 2.021 1.00 0.00 C ATOM 464 C HIS A 373 -1.821 2.147 1.616 1.00 0.00 C ATOM 465 O HIS A 373 -1.170 2.754 2.467 1.00 0.00 O ATOM 466 CB HIS A 373 -2.416 -0.247 2.028 1.00 0.00 C ATOM 467 CG HIS A 373 -1.137 -0.417 2.788 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.091 -0.593 4.155 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.149 -0.438 2.365 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.167 -0.713 4.540 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.939 -0.623 3.472 1.00 0.00 N ATOM 0 H HIS A 373 -4.358 0.436 0.674 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.271 1.453 3.025 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.175 -0.898 2.461 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.264 -0.574 1.000 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.490 -0.329 1.346 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.506 -0.860 5.555 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.957 -0.682 3.470 1.00 0.00 H new ATOM 479 N LYS A 374 -1.604 2.278 0.312 1.00 0.00 N ATOM 480 CA LYS A 374 -0.567 3.161 -0.207 1.00 0.00 C ATOM 481 C LYS A 374 -0.819 4.604 0.217 1.00 0.00 C ATOM 482 O LYS A 374 0.118 5.352 0.501 1.00 0.00 O ATOM 483 CB LYS A 374 -0.507 3.070 -1.734 1.00 0.00 C ATOM 484 CG LYS A 374 0.343 1.918 -2.242 1.00 0.00 C ATOM 485 CD LYS A 374 0.351 1.859 -3.760 1.00 0.00 C ATOM 486 CE LYS A 374 0.735 0.475 -4.261 1.00 0.00 C ATOM 487 NZ LYS A 374 2.212 0.308 -4.352 1.00 0.00 N ATOM 0 H LYS A 374 -2.133 1.783 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 374 0.389 2.840 0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.519 2.963 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.111 4.005 -2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 374 1.364 2.028 -1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.039 0.979 -1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -0.635 2.125 -4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 374 1.053 2.596 -4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.325 -0.281 -3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 374 0.289 0.307 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 2.433 -0.648 -4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 2.601 1.012 -5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 2.635 0.443 -3.412 1.00 0.00 H new ATOM 501 N LEU A 375 -2.090 4.990 0.260 1.00 0.00 N ATOM 502 CA LEU A 375 -2.465 6.344 0.651 1.00 0.00 C ATOM 503 C LEU A 375 -1.924 6.681 2.037 1.00 0.00 C ATOM 504 O LEU A 375 -1.564 7.825 2.313 1.00 0.00 O ATOM 505 CB LEU A 375 -3.987 6.497 0.635 1.00 0.00 C ATOM 506 CG LEU A 375 -4.680 6.172 -0.689 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.183 6.369 -0.567 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.117 7.031 -1.811 1.00 0.00 C ATOM 0 H LEU A 375 -2.878 4.384 0.029 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.028 7.037 -0.068 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.405 5.853 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.232 7.523 0.908 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.490 5.126 -0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.659 6.133 -1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.575 5.710 0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.394 7.405 -0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.622 6.786 -2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.276 8.084 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.049 6.840 -1.915 1.00 0.00 H new ATOM 520 N SER A 376 -1.866 5.675 2.904 1.00 0.00 N ATOM 521 CA SER A 376 -1.370 5.864 4.262 1.00 0.00 C ATOM 522 C SER A 376 0.126 6.162 4.257 1.00 0.00 C ATOM 523 O SER A 376 0.601 7.028 4.992 1.00 0.00 O ATOM 524 CB SER A 376 -1.651 4.621 5.108 1.00 0.00 C ATOM 525 OG SER A 376 -1.109 4.757 6.411 1.00 0.00 O ATOM 0 H SER A 376 -2.156 4.721 2.690 1.00 0.00 H new ATOM 0 HA SER A 376 -1.891 6.716 4.697 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.727 4.458 5.174 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.224 3.743 4.623 1.00 0.00 H new ATOM 0 HG SER A 376 -1.304 3.950 6.932 1.00 0.00 H new ATOM 531 N HIS A 377 0.865 5.436 3.423 1.00 0.00 N ATOM 532 CA HIS A 377 2.308 5.622 3.320 1.00 0.00 C ATOM 533 C HIS A 377 2.647 7.074 2.997 1.00 0.00 C ATOM 534 O HIS A 377 1.981 7.711 2.181 1.00 0.00 O ATOM 535 CB HIS A 377 2.887 4.700 2.247 1.00 0.00 C ATOM 536 CG HIS A 377 3.145 3.306 2.731 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.616 3.024 3.996 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.994 2.112 2.112 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.744 1.716 4.134 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.373 1.140 3.005 1.00 0.00 N ATOM 0 H HIS A 377 0.488 4.714 2.809 1.00 0.00 H new ATOM 0 HA HIS A 377 2.752 5.369 4.283 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.198 4.661 1.403 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.820 5.126 1.878 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.832 3.717 4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.641 1.953 1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.093 1.205 5.019 1.00 0.00 H new