USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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 338 CYS SG : rot -140:sc= -0.317 USER MOD Set 1.2: A 341 CYS SG : rot 134:sc= 0.141 USER MOD Set 1.3: A 365 CYS SG : rot -38:sc= -0.86 USER MOD Set 1.4: A 368 CYS SG : rot 130:sc=-0.00695 USER MOD Set 2.1: A 323 CYS SG : rot -160:sc= -0.115 USER MOD Set 2.2: A 326 CYS SG : rot -63:sc= 0.575 USER MOD Set 2.3: A 346 HIS : no HD1:sc= -0.429 K(o=-2.3,f=-3.9) USER MOD Set 2.4: A 348 TYR OH : rot 150:sc= -0.131 USER MOD Set 2.5: A 349 CYS SG : rot 33:sc= -2.18! USER MOD Single : A 324 HIS : no HD1:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A 334 LYS NZ :NH3+ -112:sc= 0.0794 (180deg=-0.0416) USER MOD Single : A 335 GLN : amide:sc= -0.36 X(o=-0.36,f=-0.55) USER MOD Single : A 343 MET CE :methyl -137:sc= 0 (180deg=-0.625) USER MOD Single : A 351 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 355 THR OG1 : rot 180:sc= 0 USER MOD Single : A 356 SER OG : rot 180:sc= -0.028 USER MOD Single : A 364 TYR OH : rot 32:sc= 0.165 USER MOD Single : A 367 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N ALA A 322 6.814 20.078 10.795 1.00 0.00 N ATOM 286 CA ALA A 322 6.165 20.856 9.719 1.00 0.00 C ATOM 287 C ALA A 322 5.544 22.155 10.249 1.00 0.00 C ATOM 288 O ALA A 322 5.716 22.513 11.423 1.00 0.00 O ATOM 289 CB ALA A 322 5.091 19.986 9.053 1.00 0.00 C ATOM 0 HA ALA A 322 6.924 21.138 8.990 1.00 0.00 H new ATOM 0 HB1 ALA A 322 4.606 20.552 8.257 1.00 0.00 H new ATOM 0 HB2 ALA A 322 5.555 19.093 8.633 1.00 0.00 H new ATOM 0 HB3 ALA A 322 4.348 19.694 9.795 1.00 0.00 H new ATOM 295 N CYS A 323 4.834 22.865 9.350 1.00 0.00 N ATOM 296 CA CYS A 323 4.004 24.010 9.726 1.00 0.00 C ATOM 297 C CYS A 323 2.700 23.500 10.333 1.00 0.00 C ATOM 298 O CYS A 323 1.731 23.250 9.614 1.00 0.00 O ATOM 299 CB CYS A 323 3.742 24.918 8.505 1.00 0.00 C ATOM 300 SG CYS A 323 2.503 26.233 8.774 1.00 0.00 S ATOM 0 H CYS A 323 4.824 22.657 8.351 1.00 0.00 H new ATOM 0 HA CYS A 323 4.526 24.614 10.468 1.00 0.00 H new ATOM 0 HB2 CYS A 323 4.683 25.381 8.207 1.00 0.00 H new ATOM 0 HB3 CYS A 323 3.415 24.296 7.672 1.00 0.00 H new ATOM 0 HG CYS A 323 2.060 26.654 7.626 1.00 0.00 H new ATOM 305 N HIS A 324 2.692 23.379 11.671 1.00 0.00 N ATOM 306 CA HIS A 324 1.589 22.756 12.430 1.00 0.00 C ATOM 307 C HIS A 324 0.404 23.742 12.600 1.00 0.00 C ATOM 308 O HIS A 324 -0.654 23.377 13.115 1.00 0.00 O ATOM 309 CB HIS A 324 2.135 22.253 13.799 1.00 0.00 C ATOM 310 CG HIS A 324 1.252 21.256 14.513 1.00 0.00 C ATOM 311 ND1 HIS A 324 1.060 21.232 15.878 1.00 0.00 N ATOM 312 CD2 HIS A 324 0.544 20.203 14.023 1.00 0.00 C ATOM 313 CE1 HIS A 324 0.265 20.197 16.166 1.00 0.00 C ATOM 314 NE2 HIS A 324 -0.075 19.542 15.077 1.00 0.00 N ATOM 0 H HIS A 324 3.454 23.712 12.262 1.00 0.00 H new ATOM 0 HA HIS A 324 1.201 21.901 11.877 1.00 0.00 H new ATOM 0 HB2 HIS A 324 3.113 21.799 13.638 1.00 0.00 H new ATOM 0 HB3 HIS A 324 2.286 23.113 14.451 1.00 0.00 H new ATOM 0 HD2 HIS A 324 0.474 19.925 12.982 1.00 0.00 H new ATOM 0 HE1 HIS A 324 -0.056 19.933 17.163 1.00 0.00 H new ATOM 0 HE2 HIS A 324 -0.672 18.717 15.018 1.00 0.00 H new ATOM 322 N VAL A 325 0.612 24.990 12.131 1.00 0.00 N ATOM 323 CA VAL A 325 -0.432 26.032 12.042 1.00 0.00 C ATOM 324 C VAL A 325 -1.586 25.563 11.125 1.00 0.00 C ATOM 325 O VAL A 325 -2.762 25.829 11.388 1.00 0.00 O ATOM 326 CB VAL A 325 0.197 27.374 11.491 1.00 0.00 C ATOM 327 CG1 VAL A 325 -0.818 28.544 11.458 1.00 0.00 C ATOM 328 CG2 VAL A 325 1.454 27.761 12.307 1.00 0.00 C ATOM 0 H VAL A 325 1.523 25.307 11.799 1.00 0.00 H new ATOM 0 HA VAL A 325 -0.837 26.212 13.038 1.00 0.00 H new ATOM 0 HB VAL A 325 0.488 27.185 10.458 1.00 0.00 H new ATOM 0 HG11 VAL A 325 -0.330 29.438 11.071 1.00 0.00 H new ATOM 0 HG12 VAL A 325 -1.656 28.280 10.813 1.00 0.00 H new ATOM 0 HG13 VAL A 325 -1.183 28.738 12.467 1.00 0.00 H new ATOM 0 HG21 VAL A 325 1.873 28.687 11.913 1.00 0.00 H new ATOM 0 HG22 VAL A 325 1.180 27.903 13.352 1.00 0.00 H new ATOM 0 HG23 VAL A 325 2.196 26.966 12.231 1.00 0.00 H new ATOM 338 N CYS A 326 -1.217 24.830 10.057 1.00 0.00 N ATOM 339 CA CYS A 326 -2.176 24.242 9.094 1.00 0.00 C ATOM 340 C CYS A 326 -1.893 22.734 8.884 1.00 0.00 C ATOM 341 O CYS A 326 -2.628 22.056 8.158 1.00 0.00 O ATOM 342 CB CYS A 326 -2.083 24.994 7.746 1.00 0.00 C ATOM 343 SG CYS A 326 -0.495 24.771 6.876 1.00 0.00 S ATOM 0 H CYS A 326 -0.243 24.627 9.835 1.00 0.00 H new ATOM 0 HA CYS A 326 -3.183 24.344 9.498 1.00 0.00 H new ATOM 0 HB2 CYS A 326 -2.891 24.656 7.097 1.00 0.00 H new ATOM 0 HB3 CYS A 326 -2.241 26.058 7.924 1.00 0.00 H new ATOM 0 HG CYS A 326 0.466 25.274 7.592 1.00 0.00 H new ATOM 348 N GLY A 327 -0.829 22.223 9.546 1.00 0.00 N ATOM 349 CA GLY A 327 -0.339 20.846 9.343 1.00 0.00 C ATOM 350 C GLY A 327 0.299 20.610 7.969 1.00 0.00 C ATOM 351 O GLY A 327 0.543 19.461 7.575 1.00 0.00 O ATOM 0 H GLY A 327 -0.291 22.753 10.232 1.00 0.00 H new ATOM 0 HA2 GLY A 327 0.392 20.613 10.117 1.00 0.00 H new ATOM 0 HA3 GLY A 327 -1.170 20.152 9.471 1.00 0.00 H new ATOM 355 N GLY A 328 0.607 21.708 7.260 1.00 0.00 N ATOM 356 CA GLY A 328 1.039 21.648 5.861 1.00 0.00 C ATOM 357 C GLY A 328 2.555 21.660 5.689 1.00 0.00 C ATOM 358 O GLY A 328 3.275 22.258 6.501 1.00 0.00 O ATOM 0 H GLY A 328 0.563 22.654 7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 328 0.637 20.744 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 328 0.614 22.494 5.321 1.00 0.00 H new ATOM 362 N ARG A 329 3.026 20.998 4.615 1.00 0.00 N ATOM 363 CA ARG A 329 4.447 20.985 4.192 1.00 0.00 C ATOM 364 C ARG A 329 4.544 21.537 2.761 1.00 0.00 C ATOM 365 O ARG A 329 5.386 21.118 1.965 1.00 0.00 O ATOM 366 CB ARG A 329 5.025 19.539 4.280 1.00 0.00 C ATOM 367 CG ARG A 329 5.034 18.953 5.708 1.00 0.00 C ATOM 368 CD ARG A 329 5.748 17.594 5.810 1.00 0.00 C ATOM 369 NE ARG A 329 7.158 17.672 5.382 1.00 0.00 N ATOM 370 CZ ARG A 329 7.758 16.864 4.492 1.00 0.00 C ATOM 371 NH1 ARG A 329 7.087 15.885 3.895 1.00 0.00 N ATOM 372 NH2 ARG A 329 9.035 17.041 4.198 1.00 0.00 N ATOM 0 H ARG A 329 2.423 20.447 4.004 1.00 0.00 H new ATOM 0 HA ARG A 329 5.038 21.615 4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 329 4.440 18.885 3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 329 6.044 19.542 3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 329 5.520 19.661 6.379 1.00 0.00 H new ATOM 0 HG3 ARG A 329 4.006 18.841 6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 329 5.702 17.237 6.839 1.00 0.00 H new ATOM 0 HD3 ARG A 329 5.223 16.863 5.195 1.00 0.00 H new ATOM 0 HE ARG A 329 7.729 18.406 5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 329 6.101 15.738 4.110 1.00 0.00 H new ATOM 0 HH12 ARG A 329 7.558 15.281 3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 329 9.563 17.790 4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 329 9.492 16.429 3.523 1.00 0.00 H new ATOM 386 N GLU A 330 3.695 22.529 2.477 1.00 0.00 N ATOM 387 CA GLU A 330 3.499 23.086 1.129 1.00 0.00 C ATOM 388 C GLU A 330 4.537 24.186 0.819 1.00 0.00 C ATOM 389 O GLU A 330 4.749 25.075 1.646 1.00 0.00 O ATOM 390 CB GLU A 330 2.063 23.669 1.050 1.00 0.00 C ATOM 391 CG GLU A 330 0.960 22.687 1.507 1.00 0.00 C ATOM 392 CD GLU A 330 -0.443 23.311 1.509 1.00 0.00 C ATOM 393 OE1 GLU A 330 -1.162 23.216 0.486 1.00 0.00 O ATOM 394 OE2 GLU A 330 -0.825 23.926 2.529 1.00 0.00 O ATOM 0 H GLU A 330 3.114 22.977 3.186 1.00 0.00 H new ATOM 0 HA GLU A 330 3.632 22.296 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 330 2.012 24.568 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 330 1.861 23.973 0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 330 0.963 21.817 0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 330 1.193 22.330 2.510 1.00 0.00 H new ATOM 401 N ALA A 331 5.162 24.104 -0.375 1.00 0.00 N ATOM 402 CA ALA A 331 6.105 25.121 -0.897 1.00 0.00 C ATOM 403 C ALA A 331 7.334 25.318 0.033 1.00 0.00 C ATOM 404 O ALA A 331 7.271 26.125 0.969 1.00 0.00 O ATOM 405 CB ALA A 331 5.374 26.459 -1.159 1.00 0.00 C ATOM 0 H ALA A 331 5.025 23.320 -1.013 1.00 0.00 H new ATOM 0 HA ALA A 331 6.491 24.750 -1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 331 6.084 27.192 -1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 331 4.582 26.304 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 331 4.940 26.825 -0.228 1.00 0.00 H new ATOM 411 N PRO A 332 8.479 24.588 -0.209 1.00 0.00 N ATOM 412 CA PRO A 332 9.695 24.696 0.645 1.00 0.00 C ATOM 413 C PRO A 332 10.337 26.104 0.570 1.00 0.00 C ATOM 414 O PRO A 332 11.035 26.529 1.494 1.00 0.00 O ATOM 415 CB PRO A 332 10.627 23.581 0.094 1.00 0.00 C ATOM 416 CG PRO A 332 10.170 23.360 -1.316 1.00 0.00 C ATOM 417 CD PRO A 332 8.677 23.621 -1.323 1.00 0.00 C ATOM 0 HA PRO A 332 9.480 24.567 1.706 1.00 0.00 H new ATOM 0 HB2 PRO A 332 11.672 23.888 0.127 1.00 0.00 H new ATOM 0 HB3 PRO A 332 10.543 22.668 0.684 1.00 0.00 H new ATOM 0 HG2 PRO A 332 10.686 24.032 -2.002 1.00 0.00 H new ATOM 0 HG3 PRO A 332 10.389 22.343 -1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 332 8.348 24.036 -2.276 1.00 0.00 H new ATOM 0 HD3 PRO A 332 8.110 22.704 -1.162 1.00 0.00 H new ATOM 425 N GLU A 333 10.065 26.801 -0.550 1.00 0.00 N ATOM 426 CA GLU A 333 10.411 28.223 -0.760 1.00 0.00 C ATOM 427 C GLU A 333 9.758 29.139 0.301 1.00 0.00 C ATOM 428 O GLU A 333 10.366 30.115 0.754 1.00 0.00 O ATOM 429 CB GLU A 333 9.964 28.651 -2.191 1.00 0.00 C ATOM 430 CG GLU A 333 8.477 28.354 -2.507 1.00 0.00 C ATOM 431 CD GLU A 333 8.023 28.842 -3.887 1.00 0.00 C ATOM 432 OE1 GLU A 333 8.223 28.116 -4.884 1.00 0.00 O ATOM 433 OE2 GLU A 333 7.459 29.959 -3.978 1.00 0.00 O ATOM 0 H GLU A 333 9.589 26.385 -1.351 1.00 0.00 H new ATOM 0 HA GLU A 333 11.491 28.332 -0.657 1.00 0.00 H new ATOM 0 HB2 GLU A 333 10.143 29.719 -2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 333 10.589 28.139 -2.923 1.00 0.00 H new ATOM 0 HG2 GLU A 333 8.310 27.279 -2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 333 7.854 28.822 -1.745 1.00 0.00 H new ATOM 440 N LYS A 334 8.513 28.800 0.691 1.00 0.00 N ATOM 441 CA LYS A 334 7.714 29.587 1.651 1.00 0.00 C ATOM 442 C LYS A 334 7.660 28.920 3.042 1.00 0.00 C ATOM 443 O LYS A 334 7.000 29.440 3.949 1.00 0.00 O ATOM 444 CB LYS A 334 6.282 29.832 1.074 1.00 0.00 C ATOM 445 CG LYS A 334 6.265 30.775 -0.157 1.00 0.00 C ATOM 446 CD LYS A 334 4.838 31.193 -0.599 1.00 0.00 C ATOM 447 CE LYS A 334 4.141 30.134 -1.462 1.00 0.00 C ATOM 448 NZ LYS A 334 4.813 29.963 -2.777 1.00 0.00 N ATOM 0 H LYS A 334 8.032 27.969 0.347 1.00 0.00 H new ATOM 0 HA LYS A 334 8.203 30.551 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 334 5.843 28.874 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 334 5.651 30.256 1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 334 6.842 31.671 0.074 1.00 0.00 H new ATOM 0 HG3 LYS A 334 6.764 30.280 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 334 4.232 31.388 0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 334 4.896 32.127 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 334 4.132 29.182 -0.932 1.00 0.00 H new ATOM 0 HE3 LYS A 334 3.101 30.421 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 334 4.189 30.310 -3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 334 5.701 30.504 -2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 334 5.020 28.956 -2.933 1.00 0.00 H new ATOM 462 N GLN A 335 8.361 27.775 3.202 1.00 0.00 N ATOM 463 CA GLN A 335 8.539 27.119 4.512 1.00 0.00 C ATOM 464 C GLN A 335 9.765 27.711 5.226 1.00 0.00 C ATOM 465 O GLN A 335 10.903 27.518 4.788 1.00 0.00 O ATOM 466 CB GLN A 335 8.669 25.576 4.370 1.00 0.00 C ATOM 467 CG GLN A 335 7.358 24.868 3.981 1.00 0.00 C ATOM 468 CD GLN A 335 7.468 23.342 3.955 1.00 0.00 C ATOM 469 OE1 GLN A 335 7.269 22.679 4.975 1.00 0.00 O ATOM 470 NE2 GLN A 335 7.745 22.776 2.790 1.00 0.00 N ATOM 0 H GLN A 335 8.815 27.285 2.431 1.00 0.00 H new ATOM 0 HA GLN A 335 7.650 27.309 5.113 1.00 0.00 H new ATOM 0 HB2 GLN A 335 9.426 25.354 3.618 1.00 0.00 H new ATOM 0 HB3 GLN A 335 9.026 25.164 5.314 1.00 0.00 H new ATOM 0 HG2 GLN A 335 6.577 25.155 4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 335 7.044 25.218 2.997 1.00 0.00 H new ATOM 0 HE21 GLN A 335 7.904 23.356 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 335 7.799 21.760 2.717 1.00 0.00 H new ATOM 479 N LEU A 336 9.500 28.469 6.306 1.00 0.00 N ATOM 480 CA LEU A 336 10.528 29.149 7.116 1.00 0.00 C ATOM 481 C LEU A 336 10.440 28.671 8.574 1.00 0.00 C ATOM 482 O LEU A 336 9.391 28.785 9.221 1.00 0.00 O ATOM 483 CB LEU A 336 10.333 30.684 7.016 1.00 0.00 C ATOM 484 CG LEU A 336 10.661 31.321 5.630 1.00 0.00 C ATOM 485 CD1 LEU A 336 10.245 32.803 5.580 1.00 0.00 C ATOM 486 CD2 LEU A 336 12.163 31.166 5.294 1.00 0.00 C ATOM 0 H LEU A 336 8.552 28.629 6.646 1.00 0.00 H new ATOM 0 HA LEU A 336 11.520 28.903 6.738 1.00 0.00 H new ATOM 0 HB2 LEU A 336 9.298 30.917 7.266 1.00 0.00 H new ATOM 0 HB3 LEU A 336 10.958 31.161 7.771 1.00 0.00 H new ATOM 0 HG LEU A 336 10.082 30.786 4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 336 10.488 33.216 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 336 9.172 32.886 5.753 1.00 0.00 H new ATOM 0 HD13 LEU A 336 10.781 33.357 6.351 1.00 0.00 H new ATOM 0 HD21 LEU A 336 12.367 31.618 4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 336 12.760 31.663 6.058 1.00 0.00 H new ATOM 0 HD23 LEU A 336 12.422 30.108 5.263 1.00 0.00 H new ATOM 498 N LEU A 337 11.572 28.165 9.079 1.00 0.00 N ATOM 499 CA LEU A 337 11.649 27.416 10.346 1.00 0.00 C ATOM 500 C LEU A 337 12.014 28.361 11.515 1.00 0.00 C ATOM 501 O LEU A 337 13.037 29.058 11.462 1.00 0.00 O ATOM 502 CB LEU A 337 12.692 26.252 10.178 1.00 0.00 C ATOM 503 CG LEU A 337 12.444 24.931 10.989 1.00 0.00 C ATOM 504 CD1 LEU A 337 13.412 23.814 10.532 1.00 0.00 C ATOM 505 CD2 LEU A 337 12.552 25.157 12.510 1.00 0.00 C ATOM 0 H LEU A 337 12.475 28.264 8.615 1.00 0.00 H new ATOM 0 HA LEU A 337 10.679 26.982 10.587 1.00 0.00 H new ATOM 0 HB2 LEU A 337 12.739 25.993 9.120 1.00 0.00 H new ATOM 0 HB3 LEU A 337 13.673 26.637 10.456 1.00 0.00 H new ATOM 0 HG LEU A 337 11.423 24.613 10.780 1.00 0.00 H new ATOM 0 HD11 LEU A 337 13.221 22.909 11.108 1.00 0.00 H new ATOM 0 HD12 LEU A 337 13.257 23.609 9.473 1.00 0.00 H new ATOM 0 HD13 LEU A 337 14.441 24.136 10.693 1.00 0.00 H new ATOM 0 HD21 LEU A 337 12.373 24.217 13.031 1.00 0.00 H new ATOM 0 HD22 LEU A 337 13.549 25.523 12.754 1.00 0.00 H new ATOM 0 HD23 LEU A 337 11.810 25.892 12.822 1.00 0.00 H new ATOM 517 N CYS A 338 11.154 28.397 12.559 1.00 0.00 N ATOM 518 CA CYS A 338 11.441 29.132 13.807 1.00 0.00 C ATOM 519 C CYS A 338 12.466 28.363 14.646 1.00 0.00 C ATOM 520 O CYS A 338 12.139 27.319 15.221 1.00 0.00 O ATOM 521 CB CYS A 338 10.166 29.387 14.650 1.00 0.00 C ATOM 522 SG CYS A 338 10.480 30.402 16.146 1.00 0.00 S ATOM 0 H CYS A 338 10.251 27.922 12.558 1.00 0.00 H new ATOM 0 HA CYS A 338 11.845 30.103 13.520 1.00 0.00 H new ATOM 0 HB2 CYS A 338 9.422 29.886 14.030 1.00 0.00 H new ATOM 0 HB3 CYS A 338 9.740 28.430 14.951 1.00 0.00 H new ATOM 0 HG CYS A 338 9.780 29.939 17.139 1.00 0.00 H new ATOM 527 N ASP A 339 13.693 28.907 14.695 1.00 0.00 N ATOM 528 CA ASP A 339 14.848 28.336 15.427 1.00 0.00 C ATOM 529 C ASP A 339 14.497 27.987 16.895 1.00 0.00 C ATOM 530 O ASP A 339 14.847 26.910 17.390 1.00 0.00 O ATOM 531 CB ASP A 339 16.007 29.364 15.363 1.00 0.00 C ATOM 532 CG ASP A 339 17.273 28.953 16.135 1.00 0.00 C ATOM 533 OD1 ASP A 339 17.511 29.483 17.240 1.00 0.00 O ATOM 534 OD2 ASP A 339 18.049 28.115 15.626 1.00 0.00 O ATOM 0 H ASP A 339 13.921 29.778 14.216 1.00 0.00 H new ATOM 0 HA ASP A 339 15.143 27.398 14.957 1.00 0.00 H new ATOM 0 HB2 ASP A 339 16.272 29.528 14.318 1.00 0.00 H new ATOM 0 HB3 ASP A 339 15.652 30.317 15.755 1.00 0.00 H new ATOM 539 N GLU A 340 13.777 28.912 17.560 1.00 0.00 N ATOM 540 CA GLU A 340 13.358 28.763 18.970 1.00 0.00 C ATOM 541 C GLU A 340 12.403 27.559 19.164 1.00 0.00 C ATOM 542 O GLU A 340 12.710 26.631 19.911 1.00 0.00 O ATOM 543 CB GLU A 340 12.677 30.074 19.452 1.00 0.00 C ATOM 544 CG GLU A 340 12.123 30.054 20.893 1.00 0.00 C ATOM 545 CD GLU A 340 13.185 29.751 21.961 1.00 0.00 C ATOM 546 OE1 GLU A 340 13.299 28.580 22.389 1.00 0.00 O ATOM 547 OE2 GLU A 340 13.928 30.670 22.356 1.00 0.00 O ATOM 0 H GLU A 340 13.468 29.786 17.134 1.00 0.00 H new ATOM 0 HA GLU A 340 14.248 28.570 19.568 1.00 0.00 H new ATOM 0 HB2 GLU A 340 13.399 30.887 19.372 1.00 0.00 H new ATOM 0 HB3 GLU A 340 11.858 30.307 18.771 1.00 0.00 H new ATOM 0 HG2 GLU A 340 11.667 31.020 21.111 1.00 0.00 H new ATOM 0 HG3 GLU A 340 11.332 29.307 20.958 1.00 0.00 H new ATOM 554 N CYS A 341 11.261 27.576 18.455 1.00 0.00 N ATOM 555 CA CYS A 341 10.182 26.573 18.639 1.00 0.00 C ATOM 556 C CYS A 341 10.543 25.198 18.030 1.00 0.00 C ATOM 557 O CYS A 341 9.961 24.183 18.418 1.00 0.00 O ATOM 558 CB CYS A 341 8.873 27.083 17.998 1.00 0.00 C ATOM 559 SG CYS A 341 8.182 28.595 18.735 1.00 0.00 S ATOM 0 H CYS A 341 11.055 28.276 17.743 1.00 0.00 H new ATOM 0 HA CYS A 341 10.052 26.439 19.713 1.00 0.00 H new ATOM 0 HB2 CYS A 341 9.054 27.265 16.939 1.00 0.00 H new ATOM 0 HB3 CYS A 341 8.125 26.293 18.062 1.00 0.00 H new ATOM 0 HG CYS A 341 7.832 29.417 17.791 1.00 0.00 H new ATOM 564 N ASP A 342 11.502 25.211 17.078 1.00 0.00 N ATOM 565 CA ASP A 342 11.858 24.056 16.209 1.00 0.00 C ATOM 566 C ASP A 342 10.699 23.708 15.241 1.00 0.00 C ATOM 567 O ASP A 342 10.705 22.660 14.583 1.00 0.00 O ATOM 568 CB ASP A 342 12.285 22.806 17.050 1.00 0.00 C ATOM 569 CG ASP A 342 13.033 21.720 16.246 1.00 0.00 C ATOM 570 OD1 ASP A 342 12.469 20.627 16.014 1.00 0.00 O ATOM 571 OD2 ASP A 342 14.189 21.964 15.836 1.00 0.00 O ATOM 0 H ASP A 342 12.065 26.039 16.884 1.00 0.00 H new ATOM 0 HA ASP A 342 12.719 24.354 15.611 1.00 0.00 H new ATOM 0 HB2 ASP A 342 12.922 23.136 17.871 1.00 0.00 H new ATOM 0 HB3 ASP A 342 11.395 22.362 17.496 1.00 0.00 H new ATOM 576 N MET A 343 9.723 24.626 15.097 1.00 0.00 N ATOM 577 CA MET A 343 8.564 24.410 14.213 1.00 0.00 C ATOM 578 C MET A 343 8.686 25.312 12.997 1.00 0.00 C ATOM 579 O MET A 343 9.064 26.486 13.116 1.00 0.00 O ATOM 580 CB MET A 343 7.192 24.676 14.907 1.00 0.00 C ATOM 581 CG MET A 343 7.064 24.203 16.367 1.00 0.00 C ATOM 582 SD MET A 343 7.970 22.696 16.791 1.00 0.00 S ATOM 583 CE MET A 343 7.292 21.471 15.682 1.00 0.00 C ATOM 0 H MET A 343 9.716 25.523 15.582 1.00 0.00 H new ATOM 0 HA MET A 343 8.578 23.357 13.931 1.00 0.00 H new ATOM 0 HB2 MET A 343 6.995 25.748 14.876 1.00 0.00 H new ATOM 0 HB3 MET A 343 6.412 24.191 14.320 1.00 0.00 H new ATOM 0 HG2 MET A 343 7.407 25.006 17.020 1.00 0.00 H new ATOM 0 HG3 MET A 343 6.008 24.043 16.586 1.00 0.00 H new ATOM 0 HE1 MET A 343 7.121 20.542 16.226 1.00 0.00 H new ATOM 0 HE2 MET A 343 6.347 21.832 15.275 1.00 0.00 H new ATOM 0 HE3 MET A 343 7.993 21.290 14.867 1.00 0.00 H new ATOM 593 N ALA A 344 8.322 24.760 11.853 1.00 0.00 N ATOM 594 CA ALA A 344 8.312 25.470 10.568 1.00 0.00 C ATOM 595 C ALA A 344 6.984 26.218 10.409 1.00 0.00 C ATOM 596 O ALA A 344 5.996 25.884 11.068 1.00 0.00 O ATOM 597 CB ALA A 344 8.555 24.482 9.415 1.00 0.00 C ATOM 0 H ALA A 344 8.018 23.789 11.780 1.00 0.00 H new ATOM 0 HA ALA A 344 9.118 26.203 10.543 1.00 0.00 H new ATOM 0 HB1 ALA A 344 8.545 25.020 8.467 1.00 0.00 H new ATOM 0 HB2 ALA A 344 9.523 23.998 9.548 1.00 0.00 H new ATOM 0 HB3 ALA A 344 7.769 23.727 9.412 1.00 0.00 H new ATOM 603 N PHE A 345 6.980 27.260 9.577 1.00 0.00 N ATOM 604 CA PHE A 345 5.774 28.062 9.261 1.00 0.00 C ATOM 605 C PHE A 345 5.681 28.261 7.745 1.00 0.00 C ATOM 606 O PHE A 345 6.538 27.810 6.985 1.00 0.00 O ATOM 607 CB PHE A 345 5.779 29.458 9.988 1.00 0.00 C ATOM 608 CG PHE A 345 5.263 29.476 11.433 1.00 0.00 C ATOM 609 CD1 PHE A 345 5.800 28.645 12.408 1.00 0.00 C ATOM 610 CD2 PHE A 345 4.223 30.336 11.814 1.00 0.00 C ATOM 611 CE1 PHE A 345 5.323 28.660 13.697 1.00 0.00 C ATOM 612 CE2 PHE A 345 3.752 30.356 13.114 1.00 0.00 C ATOM 613 CZ PHE A 345 4.299 29.513 14.055 1.00 0.00 C ATOM 0 H PHE A 345 7.818 27.583 9.093 1.00 0.00 H new ATOM 0 HA PHE A 345 4.904 27.514 9.623 1.00 0.00 H new ATOM 0 HB2 PHE A 345 6.799 29.841 9.985 1.00 0.00 H new ATOM 0 HB3 PHE A 345 5.176 30.151 9.401 1.00 0.00 H new ATOM 0 HD1 PHE A 345 6.607 27.975 12.149 1.00 0.00 H new ATOM 0 HD2 PHE A 345 3.782 30.994 11.080 1.00 0.00 H new ATOM 0 HE1 PHE A 345 5.753 27.999 14.435 1.00 0.00 H new ATOM 0 HE2 PHE A 345 2.956 31.032 13.391 1.00 0.00 H new ATOM 0 HZ PHE A 345 3.928 29.519 15.069 1.00 0.00 H new ATOM 623 N HIS A 346 4.595 28.915 7.325 1.00 0.00 N ATOM 624 CA HIS A 346 4.409 29.400 5.949 1.00 0.00 C ATOM 625 C HIS A 346 4.248 30.920 5.992 1.00 0.00 C ATOM 626 O HIS A 346 3.734 31.445 6.988 1.00 0.00 O ATOM 627 CB HIS A 346 3.166 28.753 5.287 1.00 0.00 C ATOM 628 CG HIS A 346 3.297 27.280 4.984 1.00 0.00 C ATOM 629 ND1 HIS A 346 2.288 26.384 5.289 1.00 0.00 N ATOM 630 CD2 HIS A 346 4.296 26.627 4.349 1.00 0.00 C ATOM 631 CE1 HIS A 346 2.704 25.227 4.805 1.00 0.00 C ATOM 632 NE2 HIS A 346 3.908 25.323 4.240 1.00 0.00 N ATOM 0 H HIS A 346 3.807 29.127 7.937 1.00 0.00 H new ATOM 0 HA HIS A 346 5.278 29.125 5.352 1.00 0.00 H new ATOM 0 HB2 HIS A 346 2.307 28.899 5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 346 2.951 29.282 4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 346 5.223 27.055 3.996 1.00 0.00 H new ATOM 0 HE1 HIS A 346 2.135 24.311 4.861 1.00 0.00 H new ATOM 0 HE2 HIS A 346 4.438 24.566 3.808 1.00 0.00 H new ATOM 640 N LEU A 347 4.663 31.608 4.913 1.00 0.00 N ATOM 641 CA LEU A 347 4.500 33.074 4.766 1.00 0.00 C ATOM 642 C LEU A 347 3.024 33.503 4.930 1.00 0.00 C ATOM 643 O LEU A 347 2.719 34.469 5.629 1.00 0.00 O ATOM 644 CB LEU A 347 5.049 33.528 3.388 1.00 0.00 C ATOM 645 CG LEU A 347 6.600 33.432 3.207 1.00 0.00 C ATOM 646 CD1 LEU A 347 7.031 33.831 1.779 1.00 0.00 C ATOM 647 CD2 LEU A 347 7.331 34.297 4.258 1.00 0.00 C ATOM 0 H LEU A 347 5.122 31.167 4.116 1.00 0.00 H new ATOM 0 HA LEU A 347 5.070 33.560 5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 347 4.574 32.927 2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 347 4.746 34.561 3.220 1.00 0.00 H new ATOM 0 HG LEU A 347 6.883 32.391 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 347 8.115 33.752 1.691 1.00 0.00 H new ATOM 0 HD12 LEU A 347 6.559 33.165 1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 347 6.724 34.858 1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 347 8.408 34.214 4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 347 7.029 35.338 4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 347 7.073 33.950 5.258 1.00 0.00 H new ATOM 659 N TYR A 348 2.124 32.730 4.307 1.00 0.00 N ATOM 660 CA TYR A 348 0.663 32.967 4.349 1.00 0.00 C ATOM 661 C TYR A 348 0.023 32.458 5.671 1.00 0.00 C ATOM 662 O TYR A 348 -1.169 32.668 5.905 1.00 0.00 O ATOM 663 CB TYR A 348 -0.012 32.333 3.092 1.00 0.00 C ATOM 664 CG TYR A 348 0.293 30.827 2.855 1.00 0.00 C ATOM 665 CD1 TYR A 348 -0.590 29.829 3.279 1.00 0.00 C ATOM 666 CD2 TYR A 348 1.461 30.417 2.193 1.00 0.00 C ATOM 667 CE1 TYR A 348 -0.323 28.488 3.057 1.00 0.00 C ATOM 668 CE2 TYR A 348 1.728 29.077 1.970 1.00 0.00 C ATOM 669 CZ TYR A 348 0.834 28.116 2.401 1.00 0.00 C ATOM 670 OH TYR A 348 1.103 26.779 2.181 1.00 0.00 O ATOM 0 H TYR A 348 2.385 31.914 3.753 1.00 0.00 H new ATOM 0 HA TYR A 348 0.491 34.043 4.329 1.00 0.00 H new ATOM 0 HB2 TYR A 348 -1.091 32.458 3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 348 0.303 32.892 2.211 1.00 0.00 H new ATOM 0 HD1 TYR A 348 -1.499 30.110 3.790 1.00 0.00 H new ATOM 0 HD2 TYR A 348 2.165 31.161 1.851 1.00 0.00 H new ATOM 0 HE1 TYR A 348 -1.018 27.735 3.396 1.00 0.00 H new ATOM 0 HE2 TYR A 348 2.634 28.783 1.460 1.00 0.00 H new ATOM 0 HH TYR A 348 1.632 26.682 1.362 1.00 0.00 H new ATOM 680 N CYS A 349 0.823 31.784 6.523 1.00 0.00 N ATOM 681 CA CYS A 349 0.393 31.343 7.877 1.00 0.00 C ATOM 682 C CYS A 349 0.992 32.260 8.974 1.00 0.00 C ATOM 683 O CYS A 349 0.860 31.967 10.166 1.00 0.00 O ATOM 684 CB CYS A 349 0.807 29.870 8.126 1.00 0.00 C ATOM 685 SG CYS A 349 0.069 28.663 6.978 1.00 0.00 S ATOM 0 H CYS A 349 1.784 31.528 6.297 1.00 0.00 H new ATOM 0 HA CYS A 349 -0.694 31.415 7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 349 1.892 29.796 8.060 1.00 0.00 H new ATOM 0 HB3 CYS A 349 0.531 29.597 9.145 1.00 0.00 H new ATOM 0 HG CYS A 349 -0.080 29.211 5.809 1.00 0.00 H new ATOM 690 N LEU A 350 1.672 33.352 8.557 1.00 0.00 N ATOM 691 CA LEU A 350 2.242 34.362 9.480 1.00 0.00 C ATOM 692 C LEU A 350 1.231 35.489 9.733 1.00 0.00 C ATOM 693 O LEU A 350 0.314 35.698 8.934 1.00 0.00 O ATOM 694 CB LEU A 350 3.562 34.944 8.897 1.00 0.00 C ATOM 695 CG LEU A 350 4.741 33.932 8.784 1.00 0.00 C ATOM 696 CD1 LEU A 350 5.947 34.549 8.053 1.00 0.00 C ATOM 697 CD2 LEU A 350 5.146 33.403 10.178 1.00 0.00 C ATOM 0 H LEU A 350 1.841 33.558 7.573 1.00 0.00 H new ATOM 0 HA LEU A 350 2.464 33.875 10.430 1.00 0.00 H new ATOM 0 HB2 LEU A 350 3.355 35.348 7.906 1.00 0.00 H new ATOM 0 HB3 LEU A 350 3.879 35.779 9.522 1.00 0.00 H new ATOM 0 HG LEU A 350 4.396 33.087 8.188 1.00 0.00 H new ATOM 0 HD11 LEU A 350 6.750 33.815 7.993 1.00 0.00 H new ATOM 0 HD12 LEU A 350 5.650 34.845 7.047 1.00 0.00 H new ATOM 0 HD13 LEU A 350 6.296 35.424 8.601 1.00 0.00 H new ATOM 0 HD21 LEU A 350 5.971 32.698 10.074 1.00 0.00 H new ATOM 0 HD22 LEU A 350 5.458 34.237 10.807 1.00 0.00 H new ATOM 0 HD23 LEU A 350 4.295 32.900 10.638 1.00 0.00 H new ATOM 709 N LYS A 351 1.422 36.219 10.844 1.00 0.00 N ATOM 710 CA LYS A 351 0.553 37.340 11.246 1.00 0.00 C ATOM 711 C LYS A 351 1.480 38.488 11.744 1.00 0.00 C ATOM 712 O LYS A 351 1.971 38.423 12.877 1.00 0.00 O ATOM 713 CB LYS A 351 -0.464 36.856 12.344 1.00 0.00 C ATOM 714 CG LYS A 351 -1.831 37.597 12.377 1.00 0.00 C ATOM 715 CD LYS A 351 -1.722 39.099 12.727 1.00 0.00 C ATOM 716 CE LYS A 351 -3.097 39.788 12.828 1.00 0.00 C ATOM 717 NZ LYS A 351 -2.977 41.218 13.217 1.00 0.00 N ATOM 0 H LYS A 351 2.189 36.047 11.494 1.00 0.00 H new ATOM 0 HA LYS A 351 -0.047 37.709 10.415 1.00 0.00 H new ATOM 0 HB2 LYS A 351 -0.652 35.793 12.194 1.00 0.00 H new ATOM 0 HB3 LYS A 351 0.008 36.961 13.321 1.00 0.00 H new ATOM 0 HG2 LYS A 351 -2.312 37.495 11.404 1.00 0.00 H new ATOM 0 HG3 LYS A 351 -2.479 37.110 13.106 1.00 0.00 H new ATOM 0 HD2 LYS A 351 -1.194 39.210 13.674 1.00 0.00 H new ATOM 0 HD3 LYS A 351 -1.123 39.602 11.968 1.00 0.00 H new ATOM 0 HE2 LYS A 351 -3.610 39.715 11.869 1.00 0.00 H new ATOM 0 HE3 LYS A 351 -3.712 39.264 13.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 351 -3.924 41.643 13.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 351 -2.511 41.288 14.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 351 -2.412 41.725 12.506 1.00 0.00 H new ATOM 731 N PRO A 352 1.775 39.545 10.903 1.00 0.00 N ATOM 732 CA PRO A 352 1.241 39.700 9.522 1.00 0.00 C ATOM 733 C PRO A 352 2.005 38.816 8.494 1.00 0.00 C ATOM 734 O PRO A 352 3.182 38.480 8.727 1.00 0.00 O ATOM 735 CB PRO A 352 1.448 41.212 9.255 1.00 0.00 C ATOM 736 CG PRO A 352 2.701 41.553 10.009 1.00 0.00 C ATOM 737 CD PRO A 352 2.685 40.678 11.255 1.00 0.00 C ATOM 0 HA PRO A 352 0.204 39.380 9.422 1.00 0.00 H new ATOM 0 HB2 PRO A 352 1.556 41.417 8.190 1.00 0.00 H new ATOM 0 HB3 PRO A 352 0.599 41.798 9.608 1.00 0.00 H new ATOM 0 HG2 PRO A 352 3.587 41.357 9.405 1.00 0.00 H new ATOM 0 HG3 PRO A 352 2.723 42.610 10.274 1.00 0.00 H new ATOM 0 HD2 PRO A 352 3.685 40.322 11.503 1.00 0.00 H new ATOM 0 HD3 PRO A 352 2.318 41.228 12.122 1.00 0.00 H new ATOM 745 N PRO A 353 1.329 38.377 7.374 1.00 0.00 N ATOM 746 CA PRO A 353 1.974 37.554 6.325 1.00 0.00 C ATOM 747 C PRO A 353 3.174 38.268 5.672 1.00 0.00 C ATOM 748 O PRO A 353 3.013 39.321 5.038 1.00 0.00 O ATOM 749 CB PRO A 353 0.836 37.283 5.297 1.00 0.00 C ATOM 750 CG PRO A 353 -0.423 37.492 6.079 1.00 0.00 C ATOM 751 CD PRO A 353 -0.109 38.605 7.061 1.00 0.00 C ATOM 0 HA PRO A 353 2.396 36.635 6.733 1.00 0.00 H new ATOM 0 HB2 PRO A 353 0.895 37.964 4.448 1.00 0.00 H new ATOM 0 HB3 PRO A 353 0.893 36.271 4.897 1.00 0.00 H new ATOM 0 HG2 PRO A 353 -1.250 37.767 5.425 1.00 0.00 H new ATOM 0 HG3 PRO A 353 -0.718 36.581 6.599 1.00 0.00 H new ATOM 0 HD2 PRO A 353 -0.276 39.589 6.623 1.00 0.00 H new ATOM 0 HD3 PRO A 353 -0.731 38.544 7.954 1.00 0.00 H new ATOM 759 N LEU A 354 4.374 37.696 5.873 1.00 0.00 N ATOM 760 CA LEU A 354 5.610 38.191 5.246 1.00 0.00 C ATOM 761 C LEU A 354 5.633 37.793 3.761 1.00 0.00 C ATOM 762 O LEU A 354 5.074 36.763 3.376 1.00 0.00 O ATOM 763 CB LEU A 354 6.872 37.649 5.979 1.00 0.00 C ATOM 764 CG LEU A 354 7.034 38.063 7.479 1.00 0.00 C ATOM 765 CD1 LEU A 354 8.345 37.495 8.078 1.00 0.00 C ATOM 766 CD2 LEU A 354 6.953 39.601 7.663 1.00 0.00 C ATOM 0 H LEU A 354 4.513 36.882 6.472 1.00 0.00 H new ATOM 0 HA LEU A 354 5.626 39.278 5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 354 6.858 36.560 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 354 7.754 37.985 5.434 1.00 0.00 H new ATOM 0 HG LEU A 354 6.199 37.627 8.027 1.00 0.00 H new ATOM 0 HD11 LEU A 354 8.430 37.799 9.121 1.00 0.00 H new ATOM 0 HD12 LEU A 354 8.331 36.407 8.017 1.00 0.00 H new ATOM 0 HD13 LEU A 354 9.197 37.879 7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 354 7.070 39.848 8.718 1.00 0.00 H new ATOM 0 HD22 LEU A 354 7.747 40.078 7.088 1.00 0.00 H new ATOM 0 HD23 LEU A 354 5.985 39.959 7.312 1.00 0.00 H new ATOM 778 N THR A 355 6.271 38.630 2.936 1.00 0.00 N ATOM 779 CA THR A 355 6.363 38.407 1.478 1.00 0.00 C ATOM 780 C THR A 355 7.531 37.455 1.127 1.00 0.00 C ATOM 781 O THR A 355 7.474 36.731 0.123 1.00 0.00 O ATOM 782 CB THR A 355 6.510 39.768 0.719 1.00 0.00 C ATOM 783 OG1 THR A 355 6.557 39.552 -0.702 1.00 0.00 O ATOM 784 CG2 THR A 355 7.757 40.557 1.154 1.00 0.00 C ATOM 0 H THR A 355 6.738 39.480 3.252 1.00 0.00 H new ATOM 0 HA THR A 355 5.438 37.930 1.155 1.00 0.00 H new ATOM 0 HB THR A 355 5.633 40.361 0.977 1.00 0.00 H new ATOM 0 HG1 THR A 355 6.647 40.413 -1.161 1.00 0.00 H new ATOM 0 HG21 THR A 355 7.809 41.492 0.596 1.00 0.00 H new ATOM 0 HG22 THR A 355 7.697 40.774 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 355 8.650 39.965 0.954 1.00 0.00 H new ATOM 792 N SER A 356 8.567 37.445 1.982 1.00 0.00 N ATOM 793 CA SER A 356 9.782 36.625 1.795 1.00 0.00 C ATOM 794 C SER A 356 10.489 36.444 3.156 1.00 0.00 C ATOM 795 O SER A 356 9.969 36.884 4.197 1.00 0.00 O ATOM 796 CB SER A 356 10.720 37.292 0.746 1.00 0.00 C ATOM 797 OG SER A 356 11.832 36.464 0.436 1.00 0.00 O ATOM 0 H SER A 356 8.588 38.010 2.831 1.00 0.00 H new ATOM 0 HA SER A 356 9.511 35.640 1.415 1.00 0.00 H new ATOM 0 HB2 SER A 356 10.158 37.502 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 356 11.074 38.249 1.130 1.00 0.00 H new ATOM 0 HG SER A 356 12.399 36.912 -0.226 1.00 0.00 H new ATOM 803 N VAL A 357 11.651 35.761 3.148 1.00 0.00 N ATOM 804 CA VAL A 357 12.490 35.607 4.343 1.00 0.00 C ATOM 805 C VAL A 357 13.098 36.983 4.743 1.00 0.00 C ATOM 806 O VAL A 357 13.668 37.672 3.887 1.00 0.00 O ATOM 807 CB VAL A 357 13.617 34.514 4.125 1.00 0.00 C ATOM 808 CG1 VAL A 357 14.507 34.810 2.891 1.00 0.00 C ATOM 809 CG2 VAL A 357 14.471 34.326 5.407 1.00 0.00 C ATOM 0 H VAL A 357 12.028 35.305 2.317 1.00 0.00 H new ATOM 0 HA VAL A 357 11.864 35.254 5.163 1.00 0.00 H new ATOM 0 HB VAL A 357 13.105 33.574 3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 357 15.261 34.029 2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 357 13.888 34.835 1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 357 14.998 35.774 3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 357 15.236 33.570 5.227 1.00 0.00 H new ATOM 0 HG22 VAL A 357 14.948 35.270 5.668 1.00 0.00 H new ATOM 0 HG23 VAL A 357 13.829 34.005 6.228 1.00 0.00 H new ATOM 819 N PRO A 358 12.927 37.430 6.036 1.00 0.00 N ATOM 820 CA PRO A 358 13.488 38.715 6.536 1.00 0.00 C ATOM 821 C PRO A 358 15.031 38.789 6.375 1.00 0.00 C ATOM 822 O PRO A 358 15.706 37.762 6.497 1.00 0.00 O ATOM 823 CB PRO A 358 13.071 38.740 8.041 1.00 0.00 C ATOM 824 CG PRO A 358 12.715 37.325 8.372 1.00 0.00 C ATOM 825 CD PRO A 358 12.149 36.744 7.098 1.00 0.00 C ATOM 0 HA PRO A 358 13.114 39.571 5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 358 13.886 39.099 8.670 1.00 0.00 H new ATOM 0 HB3 PRO A 358 12.225 39.408 8.204 1.00 0.00 H new ATOM 0 HG2 PRO A 358 13.591 36.767 8.703 1.00 0.00 H new ATOM 0 HG3 PRO A 358 11.986 37.283 9.181 1.00 0.00 H new ATOM 0 HD2 PRO A 358 12.278 35.662 7.057 1.00 0.00 H new ATOM 0 HD3 PRO A 358 11.081 36.941 7.005 1.00 0.00 H new ATOM 833 N PRO A 359 15.610 40.013 6.098 1.00 0.00 N ATOM 834 CA PRO A 359 17.082 40.203 5.930 1.00 0.00 C ATOM 835 C PRO A 359 17.903 39.898 7.214 1.00 0.00 C ATOM 836 O PRO A 359 19.145 39.883 7.170 1.00 0.00 O ATOM 837 CB PRO A 359 17.207 41.697 5.507 1.00 0.00 C ATOM 838 CG PRO A 359 15.956 42.344 6.011 1.00 0.00 C ATOM 839 CD PRO A 359 14.878 41.295 5.895 1.00 0.00 C ATOM 0 HA PRO A 359 17.495 39.507 5.200 1.00 0.00 H new ATOM 0 HB2 PRO A 359 18.094 42.158 5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 359 17.295 41.796 4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 359 16.074 42.672 7.044 1.00 0.00 H new ATOM 0 HG3 PRO A 359 15.708 43.227 5.423 1.00 0.00 H new ATOM 0 HD2 PRO A 359 14.100 41.435 6.646 1.00 0.00 H new ATOM 0 HD3 PRO A 359 14.390 41.328 4.921 1.00 0.00 H new ATOM 847 N GLU A 360 17.202 39.682 8.347 1.00 0.00 N ATOM 848 CA GLU A 360 17.815 39.209 9.600 1.00 0.00 C ATOM 849 C GLU A 360 18.442 37.799 9.400 1.00 0.00 C ATOM 850 O GLU A 360 17.849 36.958 8.712 1.00 0.00 O ATOM 851 CB GLU A 360 16.768 39.170 10.764 1.00 0.00 C ATOM 852 CG GLU A 360 16.230 40.547 11.237 1.00 0.00 C ATOM 853 CD GLU A 360 15.162 41.186 10.326 1.00 0.00 C ATOM 854 OE1 GLU A 360 15.517 41.937 9.388 1.00 0.00 O ATOM 855 OE2 GLU A 360 13.954 40.936 10.542 1.00 0.00 O ATOM 0 H GLU A 360 16.195 39.831 8.416 1.00 0.00 H new ATOM 0 HA GLU A 360 18.602 39.913 9.872 1.00 0.00 H new ATOM 0 HB2 GLU A 360 15.922 38.561 10.446 1.00 0.00 H new ATOM 0 HB3 GLU A 360 17.221 38.666 11.618 1.00 0.00 H new ATOM 0 HG2 GLU A 360 15.809 40.431 12.236 1.00 0.00 H new ATOM 0 HG3 GLU A 360 17.070 41.236 11.323 1.00 0.00 H new ATOM 862 N PRO A 361 19.639 37.508 10.025 1.00 0.00 N ATOM 863 CA PRO A 361 20.317 36.183 9.904 1.00 0.00 C ATOM 864 C PRO A 361 19.706 35.098 10.834 1.00 0.00 C ATOM 865 O PRO A 361 20.262 34.003 10.985 1.00 0.00 O ATOM 866 CB PRO A 361 21.767 36.528 10.311 1.00 0.00 C ATOM 867 CG PRO A 361 21.612 37.607 11.338 1.00 0.00 C ATOM 868 CD PRO A 361 20.421 38.436 10.901 1.00 0.00 C ATOM 0 HA PRO A 361 20.221 35.748 8.909 1.00 0.00 H new ATOM 0 HB2 PRO A 361 22.283 35.660 10.720 1.00 0.00 H new ATOM 0 HB3 PRO A 361 22.350 36.872 9.456 1.00 0.00 H new ATOM 0 HG2 PRO A 361 21.448 37.182 12.328 1.00 0.00 H new ATOM 0 HG3 PRO A 361 22.512 38.219 11.399 1.00 0.00 H new ATOM 0 HD2 PRO A 361 19.832 38.771 11.755 1.00 0.00 H new ATOM 0 HD3 PRO A 361 20.733 39.329 10.359 1.00 0.00 H new ATOM 876 N GLU A 362 18.559 35.424 11.432 1.00 0.00 N ATOM 877 CA GLU A 362 17.832 34.570 12.384 1.00 0.00 C ATOM 878 C GLU A 362 16.332 34.638 12.043 1.00 0.00 C ATOM 879 O GLU A 362 15.842 35.695 11.607 1.00 0.00 O ATOM 880 CB GLU A 362 18.116 35.079 13.825 1.00 0.00 C ATOM 881 CG GLU A 362 17.789 36.574 14.039 1.00 0.00 C ATOM 882 CD GLU A 362 18.291 37.133 15.380 1.00 0.00 C ATOM 883 OE1 GLU A 362 17.563 37.043 16.386 1.00 0.00 O ATOM 884 OE2 GLU A 362 19.425 37.659 15.430 1.00 0.00 O ATOM 0 H GLU A 362 18.093 36.316 11.265 1.00 0.00 H new ATOM 0 HA GLU A 362 18.156 33.531 12.320 1.00 0.00 H new ATOM 0 HB2 GLU A 362 17.534 34.486 14.530 1.00 0.00 H new ATOM 0 HB3 GLU A 362 19.167 34.911 14.058 1.00 0.00 H new ATOM 0 HG2 GLU A 362 18.230 37.153 13.227 1.00 0.00 H new ATOM 0 HG3 GLU A 362 16.709 36.712 13.980 1.00 0.00 H new ATOM 891 N TRP A 363 15.604 33.518 12.207 1.00 0.00 N ATOM 892 CA TRP A 363 14.163 33.468 11.908 1.00 0.00 C ATOM 893 C TRP A 363 13.388 32.986 13.140 1.00 0.00 C ATOM 894 O TRP A 363 13.616 31.877 13.650 1.00 0.00 O ATOM 895 CB TRP A 363 13.858 32.563 10.676 1.00 0.00 C ATOM 896 CG TRP A 363 12.534 32.904 10.011 1.00 0.00 C ATOM 897 CD1 TRP A 363 12.358 33.713 8.925 1.00 0.00 C ATOM 898 CD2 TRP A 363 11.213 32.489 10.406 1.00 0.00 C ATOM 899 NE1 TRP A 363 11.026 33.824 8.627 1.00 0.00 N ATOM 900 CE2 TRP A 363 10.306 33.082 9.521 1.00 0.00 C ATOM 901 CE3 TRP A 363 10.712 31.668 11.415 1.00 0.00 C ATOM 902 CZ2 TRP A 363 8.933 32.881 9.610 1.00 0.00 C ATOM 903 CZ3 TRP A 363 9.348 31.477 11.514 1.00 0.00 C ATOM 904 CH2 TRP A 363 8.473 32.076 10.615 1.00 0.00 C ATOM 0 H TRP A 363 15.991 32.637 12.545 1.00 0.00 H new ATOM 0 HA TRP A 363 13.838 34.477 11.655 1.00 0.00 H new ATOM 0 HB2 TRP A 363 14.663 32.665 9.948 1.00 0.00 H new ATOM 0 HB3 TRP A 363 13.843 31.520 10.991 1.00 0.00 H new ATOM 0 HD1 TRP A 363 13.155 34.196 8.379 1.00 0.00 H new ATOM 0 HE1 TRP A 363 10.634 34.372 7.861 1.00 0.00 H new ATOM 0 HE3 TRP A 363 11.383 31.187 12.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 363 8.254 33.344 8.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 363 8.955 30.852 12.302 1.00 0.00 H new ATOM 0 HH2 TRP A 363 7.411 31.903 10.712 1.00 0.00 H new ATOM 915 N TYR A 364 12.455 33.835 13.598 1.00 0.00 N ATOM 916 CA TYR A 364 11.561 33.549 14.727 1.00 0.00 C ATOM 917 C TYR A 364 10.122 33.952 14.370 1.00 0.00 C ATOM 918 O TYR A 364 9.894 34.840 13.540 1.00 0.00 O ATOM 919 CB TYR A 364 12.049 34.287 16.002 1.00 0.00 C ATOM 920 CG TYR A 364 13.452 33.854 16.464 1.00 0.00 C ATOM 921 CD1 TYR A 364 13.653 32.601 17.038 1.00 0.00 C ATOM 922 CD2 TYR A 364 14.571 34.681 16.306 1.00 0.00 C ATOM 923 CE1 TYR A 364 14.904 32.188 17.439 1.00 0.00 C ATOM 924 CE2 TYR A 364 15.825 34.264 16.710 1.00 0.00 C ATOM 925 CZ TYR A 364 15.986 33.019 17.276 1.00 0.00 C ATOM 926 OH TYR A 364 17.239 32.600 17.672 1.00 0.00 O ATOM 0 H TYR A 364 12.299 34.755 13.186 1.00 0.00 H new ATOM 0 HA TYR A 364 11.576 32.479 14.933 1.00 0.00 H new ATOM 0 HB2 TYR A 364 12.053 35.360 15.812 1.00 0.00 H new ATOM 0 HB3 TYR A 364 11.339 34.109 16.809 1.00 0.00 H new ATOM 0 HD1 TYR A 364 12.810 31.939 17.171 1.00 0.00 H new ATOM 0 HD2 TYR A 364 14.452 35.658 15.862 1.00 0.00 H new ATOM 0 HE1 TYR A 364 15.035 31.211 17.881 1.00 0.00 H new ATOM 0 HE2 TYR A 364 16.678 34.914 16.582 1.00 0.00 H new ATOM 0 HH TYR A 364 17.313 31.630 17.552 1.00 0.00 H new ATOM 936 N CYS A 365 9.150 33.267 14.992 1.00 0.00 N ATOM 937 CA CYS A 365 7.707 33.504 14.764 1.00 0.00 C ATOM 938 C CYS A 365 7.222 34.660 15.670 1.00 0.00 C ATOM 939 O CYS A 365 7.778 34.824 16.764 1.00 0.00 O ATOM 940 CB CYS A 365 6.910 32.210 15.066 1.00 0.00 C ATOM 941 SG CYS A 365 6.858 31.756 16.834 1.00 0.00 S ATOM 0 H CYS A 365 9.338 32.529 15.671 1.00 0.00 H new ATOM 0 HA CYS A 365 7.543 33.780 13.722 1.00 0.00 H new ATOM 0 HB2 CYS A 365 5.889 32.333 14.704 1.00 0.00 H new ATOM 0 HB3 CYS A 365 7.350 31.386 14.504 1.00 0.00 H new ATOM 0 HG CYS A 365 8.009 32.011 17.381 1.00 0.00 H new ATOM 946 N PRO A 366 6.178 35.465 15.256 1.00 0.00 N ATOM 947 CA PRO A 366 5.625 36.569 16.100 1.00 0.00 C ATOM 948 C PRO A 366 5.185 36.083 17.504 1.00 0.00 C ATOM 949 O PRO A 366 5.359 36.793 18.493 1.00 0.00 O ATOM 950 CB PRO A 366 4.412 37.097 15.267 1.00 0.00 C ATOM 951 CG PRO A 366 4.129 36.018 14.256 1.00 0.00 C ATOM 952 CD PRO A 366 5.470 35.401 13.943 1.00 0.00 C ATOM 0 HA PRO A 366 6.369 37.339 16.306 1.00 0.00 H new ATOM 0 HB2 PRO A 366 3.546 37.277 15.904 1.00 0.00 H new ATOM 0 HB3 PRO A 366 4.651 38.042 14.779 1.00 0.00 H new ATOM 0 HG2 PRO A 366 3.439 35.276 14.656 1.00 0.00 H new ATOM 0 HG3 PRO A 366 3.668 36.431 13.359 1.00 0.00 H new ATOM 0 HD2 PRO A 366 5.370 34.376 13.587 1.00 0.00 H new ATOM 0 HD3 PRO A 366 6.000 35.957 13.170 1.00 0.00 H new ATOM 960 N SER A 367 4.675 34.841 17.559 1.00 0.00 N ATOM 961 CA SER A 367 4.223 34.182 18.799 1.00 0.00 C ATOM 962 C SER A 367 5.328 34.136 19.888 1.00 0.00 C ATOM 963 O SER A 367 5.023 34.158 21.070 1.00 0.00 O ATOM 964 CB SER A 367 3.752 32.751 18.469 1.00 0.00 C ATOM 965 OG SER A 367 2.802 32.753 17.415 1.00 0.00 O ATOM 0 H SER A 367 4.563 34.256 16.731 1.00 0.00 H new ATOM 0 HA SER A 367 3.401 34.771 19.206 1.00 0.00 H new ATOM 0 HB2 SER A 367 4.609 32.139 18.188 1.00 0.00 H new ATOM 0 HB3 SER A 367 3.313 32.296 19.357 1.00 0.00 H new ATOM 0 HG SER A 367 2.522 31.833 17.225 1.00 0.00 H new ATOM 971 N CYS A 368 6.608 34.084 19.459 1.00 0.00 N ATOM 972 CA CYS A 368 7.771 34.040 20.378 1.00 0.00 C ATOM 973 C CYS A 368 7.889 35.336 21.213 1.00 0.00 C ATOM 974 O CYS A 368 8.075 35.279 22.435 1.00 0.00 O ATOM 975 CB CYS A 368 9.093 33.775 19.588 1.00 0.00 C ATOM 976 SG CYS A 368 9.591 32.025 19.508 1.00 0.00 S ATOM 0 H CYS A 368 6.865 34.071 18.472 1.00 0.00 H new ATOM 0 HA CYS A 368 7.608 33.214 21.070 1.00 0.00 H new ATOM 0 HB2 CYS A 368 8.976 34.152 18.572 1.00 0.00 H new ATOM 0 HB3 CYS A 368 9.898 34.347 20.050 1.00 0.00 H new ATOM 0 HG CYS A 368 9.839 31.700 18.274 1.00 0.00 H new