USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 347 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 396 CYS SG : rot 174:sc= -0.55! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -4.48 K(o=-9.8,f=-20!) USER MOD Set 1.3: A 416 CYS SG : rot 93:sc= 2.32 USER MOD Set 1.4: A 419 CYS SG : rot 123:sc= -6.13! USER MOD Set 1.5: A 421 CYS SG : rot 82:sc= -0.947! USER MOD Set 2.1: A 381 CYS SG : rot 169:sc= -2.91! USER MOD Set 2.2: A 384 CYS SG : rot -79:sc= -3.9! USER MOD Set 2.3: A 387 ASN : amide:sc= 0 K(o=-15,f=-17) USER MOD Set 2.4: A 401 CYS SG : rot -107:sc= -3! USER MOD Set 2.5: A 403 SER OG : rot -170:sc= 0.0207 USER MOD Set 2.6: A 404 CYS SG : rot 69:sc= -5.58! USER MOD Single : A 382 LYS NZ :NH3+ -164:sc= -0.0487 (180deg=-0.378) USER MOD Single : A 389 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 392 LYS NZ :NH3+ -146:sc= 1.21 (180deg=1.02) USER MOD Single : A 400 MET CE :methyl -171:sc= -2.69! (180deg=-2.86) USER MOD Single : A 402 THR OG1 : rot 127:sc= -0.611! USER MOD Single : A 406 THR OG1 : rot 80:sc= 0.893 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -1.48 K(o=-1.5,f=-2.8!) USER MOD Single : A 411 SER OG : rot -43:sc= 0.177 USER MOD Single : A 414 GLN : amide:sc= 1.13 K(o=1.1,f=-0.064) USER MOD Single : A 424 LYS NZ :NH3+ -167:sc= -0.014 (180deg=-0.245) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.088 -9.368 -1.102 1.00 0.00 N ATOM 395 CA LEU A 380 8.275 -10.177 -0.212 1.00 0.00 C ATOM 396 C LEU A 380 8.148 -11.631 -0.643 1.00 0.00 C ATOM 397 O LEU A 380 8.219 -11.969 -1.828 1.00 0.00 O ATOM 398 CB LEU A 380 6.878 -9.580 -0.061 1.00 0.00 C ATOM 399 CG LEU A 380 6.787 -8.209 0.596 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.344 -7.742 0.636 1.00 0.00 C ATOM 401 CD2 LEU A 380 7.364 -8.246 2.002 1.00 0.00 C ATOM 0 HA LEU A 380 8.800 -10.168 0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.428 -9.513 -1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.271 -10.276 0.519 1.00 0.00 H new ATOM 0 HG LEU A 380 7.371 -7.505 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.292 -6.761 1.108 1.00 0.00 H new ATOM 0 HD12 LEU A 380 4.954 -7.677 -0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 380 4.748 -8.452 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 380 7.289 -7.256 2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 380 6.807 -8.963 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 380 8.411 -8.546 1.958 1.00 0.00 H new ATOM 413 N CYS A 381 7.966 -12.464 0.351 1.00 0.00 N ATOM 414 CA CYS A 381 7.680 -13.862 0.210 1.00 0.00 C ATOM 415 C CYS A 381 6.209 -13.990 -0.144 1.00 0.00 C ATOM 416 O CYS A 381 5.353 -13.496 0.581 1.00 0.00 O ATOM 417 CB CYS A 381 7.966 -14.540 1.567 1.00 0.00 C ATOM 418 SG CYS A 381 7.421 -16.301 1.775 1.00 0.00 S ATOM 0 H CYS A 381 8.017 -12.167 1.326 1.00 0.00 H new ATOM 0 HA CYS A 381 8.287 -14.331 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.041 -14.497 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.490 -13.946 2.347 1.00 0.00 H new ATOM 0 HG CYS A 381 7.933 -16.788 2.866 1.00 0.00 H new ATOM 423 N LYS A 382 5.918 -14.665 -1.227 1.00 0.00 N ATOM 424 CA LYS A 382 4.551 -14.777 -1.718 1.00 0.00 C ATOM 425 C LYS A 382 3.708 -15.752 -0.867 1.00 0.00 C ATOM 426 O LYS A 382 2.484 -15.799 -0.979 1.00 0.00 O ATOM 427 CB LYS A 382 4.572 -15.204 -3.194 1.00 0.00 C ATOM 428 CG LYS A 382 3.217 -15.220 -3.881 1.00 0.00 C ATOM 429 CD LYS A 382 2.559 -13.847 -3.868 1.00 0.00 C ATOM 430 CE LYS A 382 1.240 -13.854 -4.614 1.00 0.00 C ATOM 431 NZ LYS A 382 1.415 -14.241 -6.030 1.00 0.00 N ATOM 0 H LYS A 382 6.610 -15.152 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 382 4.074 -13.800 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.231 -14.530 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.008 -16.201 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.336 -15.556 -4.911 1.00 0.00 H new ATOM 0 HG3 LYS A 382 2.566 -15.939 -3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 382 2.393 -13.532 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 382 3.230 -13.117 -4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 382 0.552 -14.547 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 382 0.786 -12.864 -4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 0.565 -13.979 -6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 2.241 -13.748 -6.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 1.562 -15.269 -6.093 1.00 0.00 H new ATOM 445 N ILE A 383 4.354 -16.506 -0.013 1.00 0.00 N ATOM 446 CA ILE A 383 3.641 -17.467 0.808 1.00 0.00 C ATOM 447 C ILE A 383 2.963 -16.748 1.971 1.00 0.00 C ATOM 448 O ILE A 383 1.767 -16.913 2.220 1.00 0.00 O ATOM 449 CB ILE A 383 4.598 -18.546 1.374 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.432 -19.144 0.250 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.801 -19.647 2.071 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.471 -20.138 0.710 1.00 0.00 C ATOM 0 H ILE A 383 5.363 -16.478 0.135 1.00 0.00 H new ATOM 0 HA ILE A 383 2.897 -17.956 0.179 1.00 0.00 H new ATOM 0 HB ILE A 383 5.262 -18.078 2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.766 -19.634 -0.460 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.931 -18.337 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.486 -20.399 2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.226 -19.216 2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.122 -20.113 1.357 1.00 0.00 H new ATOM 0 HD11 ILE A 383 7.020 -20.516 -0.152 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.163 -19.650 1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.981 -20.968 1.219 1.00 0.00 H new ATOM 464 N CYS A 384 3.711 -15.903 2.630 1.00 0.00 N ATOM 465 CA CYS A 384 3.239 -15.242 3.814 1.00 0.00 C ATOM 466 C CYS A 384 2.818 -13.804 3.542 1.00 0.00 C ATOM 467 O CYS A 384 1.912 -13.288 4.193 1.00 0.00 O ATOM 468 CB CYS A 384 4.340 -15.322 4.870 1.00 0.00 C ATOM 469 SG CYS A 384 6.042 -15.094 4.174 1.00 0.00 S ATOM 0 H CYS A 384 4.663 -15.655 2.360 1.00 0.00 H new ATOM 0 HA CYS A 384 2.341 -15.743 4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.161 -14.561 5.630 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.286 -16.290 5.369 1.00 0.00 H new ATOM 0 HG CYS A 384 6.437 -16.202 3.621 1.00 0.00 H new ATOM 474 N ALA A 385 3.487 -13.167 2.565 1.00 0.00 N ATOM 475 CA ALA A 385 3.275 -11.753 2.183 1.00 0.00 C ATOM 476 C ALA A 385 3.668 -10.808 3.325 1.00 0.00 C ATOM 477 O ALA A 385 3.361 -9.607 3.314 1.00 0.00 O ATOM 478 CB ALA A 385 1.841 -11.501 1.709 1.00 0.00 C ATOM 0 H ALA A 385 4.205 -13.627 2.006 1.00 0.00 H new ATOM 0 HA ALA A 385 3.930 -11.540 1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 385 1.727 -10.451 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.630 -12.125 0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.144 -11.747 2.511 1.00 0.00 H new ATOM 484 N GLU A 386 4.368 -11.355 4.288 1.00 0.00 N ATOM 485 CA GLU A 386 4.794 -10.614 5.449 1.00 0.00 C ATOM 486 C GLU A 386 6.293 -10.440 5.430 1.00 0.00 C ATOM 487 O GLU A 386 6.809 -9.329 5.552 1.00 0.00 O ATOM 488 CB GLU A 386 4.410 -11.350 6.728 1.00 0.00 C ATOM 489 CG GLU A 386 2.931 -11.582 6.917 1.00 0.00 C ATOM 490 CD GLU A 386 2.651 -12.318 8.199 1.00 0.00 C ATOM 491 OE1 GLU A 386 2.478 -11.660 9.247 1.00 0.00 O ATOM 492 OE2 GLU A 386 2.612 -13.570 8.185 1.00 0.00 O ATOM 0 H GLU A 386 4.660 -12.332 4.288 1.00 0.00 H new ATOM 0 HA GLU A 386 4.302 -9.642 5.426 1.00 0.00 H new ATOM 0 HB2 GLU A 386 4.917 -12.315 6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 386 4.784 -10.783 7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 386 2.409 -10.625 6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 386 2.540 -12.153 6.075 1.00 0.00 H new ATOM 499 N ASN A 387 6.985 -11.542 5.276 1.00 0.00 N ATOM 500 CA ASN A 387 8.428 -11.540 5.317 1.00 0.00 C ATOM 501 C ASN A 387 9.001 -11.408 3.935 1.00 0.00 C ATOM 502 O ASN A 387 8.297 -11.625 2.938 1.00 0.00 O ATOM 503 CB ASN A 387 8.962 -12.817 5.982 1.00 0.00 C ATOM 504 CG ASN A 387 8.556 -12.955 7.440 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.356 -11.968 8.152 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.417 -14.167 7.893 1.00 0.00 N ATOM 0 H ASN A 387 6.568 -12.460 5.120 1.00 0.00 H new ATOM 0 HA ASN A 387 8.740 -10.681 5.911 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.601 -13.684 5.429 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.050 -12.826 5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.135 -14.320 8.861 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.590 -14.964 7.280 1.00 0.00 H new ATOM 513 N ASP A 388 10.257 -11.057 3.867 1.00 0.00 N ATOM 514 CA ASP A 388 10.963 -10.929 2.609 1.00 0.00 C ATOM 515 C ASP A 388 11.518 -12.280 2.237 1.00 0.00 C ATOM 516 O ASP A 388 11.796 -13.102 3.115 1.00 0.00 O ATOM 517 CB ASP A 388 12.103 -9.894 2.698 1.00 0.00 C ATOM 518 CG ASP A 388 13.220 -10.315 3.619 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.986 -10.419 4.840 1.00 0.00 O ATOM 520 OD2 ASP A 388 14.356 -10.507 3.158 1.00 0.00 O ATOM 0 H ASP A 388 10.828 -10.849 4.686 1.00 0.00 H new ATOM 0 HA ASP A 388 10.268 -10.577 1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 388 12.508 -9.724 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 388 11.696 -8.944 3.043 1.00 0.00 H new ATOM 525 N LYS A 389 11.656 -12.529 0.974 1.00 0.00 N ATOM 526 CA LYS A 389 12.124 -13.807 0.531 1.00 0.00 C ATOM 527 C LYS A 389 13.642 -13.871 0.577 1.00 0.00 C ATOM 528 O LYS A 389 14.342 -13.159 -0.151 1.00 0.00 O ATOM 529 CB LYS A 389 11.499 -14.202 -0.818 1.00 0.00 C ATOM 530 CG LYS A 389 11.749 -13.282 -1.991 1.00 0.00 C ATOM 531 CD LYS A 389 10.797 -13.635 -3.121 1.00 0.00 C ATOM 532 CE LYS A 389 11.085 -12.847 -4.375 1.00 0.00 C ATOM 533 NZ LYS A 389 10.097 -13.113 -5.445 1.00 0.00 N ATOM 0 H LYS A 389 11.451 -11.864 0.228 1.00 0.00 H new ATOM 0 HA LYS A 389 11.781 -14.574 1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 389 11.865 -15.194 -1.083 1.00 0.00 H new ATOM 0 HB3 LYS A 389 10.421 -14.287 -0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 389 11.605 -12.244 -1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 389 12.781 -13.376 -2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 389 10.872 -14.701 -3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 389 9.772 -13.446 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 389 11.086 -11.783 -4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 389 12.083 -13.094 -4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 10.336 -12.550 -6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 10.113 -14.124 -5.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 9.147 -12.853 -5.113 1.00 0.00 H new ATOM 547 N ASP A 390 14.140 -14.693 1.479 1.00 0.00 N ATOM 548 CA ASP A 390 15.560 -14.760 1.762 1.00 0.00 C ATOM 549 C ASP A 390 16.158 -16.127 1.477 1.00 0.00 C ATOM 550 O ASP A 390 17.345 -16.329 1.702 1.00 0.00 O ATOM 551 CB ASP A 390 15.823 -14.401 3.225 1.00 0.00 C ATOM 552 CG ASP A 390 15.356 -15.466 4.195 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.139 -15.750 4.269 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.196 -16.055 4.904 1.00 0.00 O ATOM 0 H ASP A 390 13.573 -15.332 2.036 1.00 0.00 H new ATOM 0 HA ASP A 390 16.040 -14.042 1.097 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.891 -14.235 3.365 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.321 -13.462 3.458 1.00 0.00 H new ATOM 559 N VAL A 391 15.382 -17.059 0.979 1.00 0.00 N ATOM 560 CA VAL A 391 15.935 -18.361 0.674 1.00 0.00 C ATOM 561 C VAL A 391 15.602 -18.783 -0.756 1.00 0.00 C ATOM 562 O VAL A 391 14.466 -18.624 -1.236 1.00 0.00 O ATOM 563 CB VAL A 391 15.519 -19.464 1.698 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.053 -19.830 1.600 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.402 -20.693 1.568 1.00 0.00 C ATOM 0 H VAL A 391 14.388 -16.948 0.779 1.00 0.00 H new ATOM 0 HA VAL A 391 17.017 -18.258 0.761 1.00 0.00 H new ATOM 0 HB VAL A 391 15.667 -19.040 2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.821 -20.601 2.335 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.444 -18.947 1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.838 -20.206 0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.089 -21.444 2.293 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.312 -21.101 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.440 -20.417 1.756 1.00 0.00 H new ATOM 575 N LYS A 392 16.607 -19.237 -1.433 1.00 0.00 N ATOM 576 CA LYS A 392 16.515 -19.709 -2.773 1.00 0.00 C ATOM 577 C LYS A 392 16.745 -21.205 -2.764 1.00 0.00 C ATOM 578 O LYS A 392 17.821 -21.681 -2.383 1.00 0.00 O ATOM 579 CB LYS A 392 17.548 -18.960 -3.625 1.00 0.00 C ATOM 580 CG LYS A 392 17.681 -19.376 -5.076 1.00 0.00 C ATOM 581 CD LYS A 392 18.527 -18.343 -5.810 1.00 0.00 C ATOM 582 CE LYS A 392 18.882 -18.761 -7.228 1.00 0.00 C ATOM 583 NZ LYS A 392 19.818 -19.895 -7.255 1.00 0.00 N ATOM 0 H LYS A 392 17.551 -19.290 -1.050 1.00 0.00 H new ATOM 0 HA LYS A 392 15.532 -19.523 -3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.302 -17.899 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.523 -19.073 -3.151 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.144 -20.360 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.697 -19.454 -5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 392 17.988 -17.396 -5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.445 -18.169 -5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.972 -19.030 -7.764 1.00 0.00 H new ATOM 0 HE3 LYS A 392 19.324 -17.915 -7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 20.456 -19.799 -8.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.377 -19.905 -6.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 19.284 -20.784 -7.335 1.00 0.00 H new ATOM 597 N ILE A 393 15.719 -21.931 -3.107 1.00 0.00 N ATOM 598 CA ILE A 393 15.749 -23.374 -3.115 1.00 0.00 C ATOM 599 C ILE A 393 16.406 -23.877 -4.376 1.00 0.00 C ATOM 600 O ILE A 393 15.965 -23.561 -5.481 1.00 0.00 O ATOM 601 CB ILE A 393 14.313 -24.000 -3.002 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.676 -23.752 -1.624 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.321 -25.488 -3.317 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.222 -22.337 -1.369 1.00 0.00 C ATOM 0 H ILE A 393 14.823 -21.536 -3.394 1.00 0.00 H new ATOM 0 HA ILE A 393 16.324 -23.682 -2.242 1.00 0.00 H new ATOM 0 HB ILE A 393 13.701 -23.493 -3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.819 -24.416 -1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.396 -24.029 -0.854 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.309 -25.884 -3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.683 -25.643 -4.333 1.00 0.00 H new ATOM 0 HG23 ILE A 393 14.976 -26.005 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.788 -22.268 -0.371 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.075 -21.663 -1.441 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.474 -22.056 -2.110 1.00 0.00 H new ATOM 616 N GLU A 394 17.435 -24.648 -4.205 1.00 0.00 N ATOM 617 CA GLU A 394 18.161 -25.230 -5.290 1.00 0.00 C ATOM 618 C GLU A 394 17.726 -26.672 -5.478 1.00 0.00 C ATOM 619 O GLU A 394 17.371 -27.346 -4.505 1.00 0.00 O ATOM 620 CB GLU A 394 19.654 -25.143 -5.019 1.00 0.00 C ATOM 621 CG GLU A 394 20.161 -23.723 -5.011 1.00 0.00 C ATOM 622 CD GLU A 394 19.926 -23.051 -6.337 1.00 0.00 C ATOM 623 OE1 GLU A 394 20.695 -23.298 -7.284 1.00 0.00 O ATOM 624 OE2 GLU A 394 18.973 -22.265 -6.476 1.00 0.00 O ATOM 0 H GLU A 394 17.801 -24.896 -3.286 1.00 0.00 H new ATOM 0 HA GLU A 394 17.949 -24.682 -6.208 1.00 0.00 H new ATOM 0 HB2 GLU A 394 19.873 -25.608 -4.058 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.191 -25.712 -5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.661 -23.161 -4.222 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.226 -23.716 -4.781 1.00 0.00 H new ATOM 631 N PRO A 395 17.747 -27.177 -6.717 1.00 0.00 N ATOM 632 CA PRO A 395 18.203 -26.437 -7.894 1.00 0.00 C ATOM 633 C PRO A 395 17.053 -25.736 -8.638 1.00 0.00 C ATOM 634 O PRO A 395 17.200 -25.361 -9.802 1.00 0.00 O ATOM 635 CB PRO A 395 18.772 -27.560 -8.754 1.00 0.00 C ATOM 636 CG PRO A 395 17.851 -28.709 -8.498 1.00 0.00 C ATOM 637 CD PRO A 395 17.341 -28.543 -7.080 1.00 0.00 C ATOM 0 HA PRO A 395 18.901 -25.637 -7.647 1.00 0.00 H new ATOM 0 HB2 PRO A 395 18.787 -27.287 -9.809 1.00 0.00 H new ATOM 0 HB3 PRO A 395 19.797 -27.799 -8.472 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.025 -28.711 -9.210 1.00 0.00 H new ATOM 0 HG3 PRO A 395 18.374 -29.659 -8.614 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.259 -28.666 -7.027 1.00 0.00 H new ATOM 0 HD3 PRO A 395 17.779 -29.282 -6.409 1.00 0.00 H new ATOM 645 N CYS A 396 15.915 -25.577 -7.969 1.00 0.00 N ATOM 646 CA CYS A 396 14.768 -24.910 -8.558 1.00 0.00 C ATOM 647 C CYS A 396 15.089 -23.465 -8.942 1.00 0.00 C ATOM 648 O CYS A 396 14.842 -23.019 -10.059 1.00 0.00 O ATOM 649 CB CYS A 396 13.641 -24.817 -7.551 1.00 0.00 C ATOM 650 SG CYS A 396 12.943 -26.366 -6.949 1.00 0.00 S ATOM 0 H CYS A 396 15.766 -25.904 -7.014 1.00 0.00 H new ATOM 0 HA CYS A 396 14.494 -25.496 -9.436 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.002 -24.253 -6.691 1.00 0.00 H new ATOM 0 HB3 CYS A 396 12.835 -24.235 -7.999 1.00 0.00 H new ATOM 0 HG CYS A 396 12.088 -26.118 -6.001 1.00 0.00 H new ATOM 655 N GLY A 397 15.632 -22.755 -7.995 1.00 0.00 N ATOM 656 CA GLY A 397 15.798 -21.349 -8.120 1.00 0.00 C ATOM 657 C GLY A 397 14.513 -20.686 -7.713 1.00 0.00 C ATOM 658 O GLY A 397 14.065 -19.721 -8.329 1.00 0.00 O ATOM 0 H GLY A 397 15.971 -23.143 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.619 -21.006 -7.490 1.00 0.00 H new ATOM 0 HA3 GLY A 397 16.053 -21.086 -9.147 1.00 0.00 H new ATOM 662 N HIS A 398 13.894 -21.260 -6.691 1.00 0.00 N ATOM 663 CA HIS A 398 12.622 -20.780 -6.169 1.00 0.00 C ATOM 664 C HIS A 398 12.864 -19.875 -4.997 1.00 0.00 C ATOM 665 O HIS A 398 13.637 -20.218 -4.099 1.00 0.00 O ATOM 666 CB HIS A 398 11.667 -21.951 -5.803 1.00 0.00 C ATOM 667 CG HIS A 398 11.104 -22.659 -7.012 1.00 0.00 C ATOM 668 ND1 HIS A 398 10.240 -23.761 -6.972 1.00 0.00 N ATOM 669 CD2 HIS A 398 11.245 -22.353 -8.323 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.902 -24.049 -8.249 1.00 0.00 C ATOM 671 NE2 HIS A 398 10.491 -23.231 -9.093 1.00 0.00 N ATOM 0 H HIS A 398 14.261 -22.074 -6.199 1.00 0.00 H new ATOM 0 HA HIS A 398 12.122 -20.210 -6.952 1.00 0.00 H new ATOM 0 HB2 HIS A 398 12.205 -22.671 -5.186 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.845 -21.566 -5.200 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.925 -24.254 -6.136 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.852 -21.548 -8.712 1.00 0.00 H new ATOM 0 HE1 HIS A 398 9.235 -24.847 -8.538 1.00 0.00 H new ATOM 679 N LEU A 399 12.213 -18.734 -5.011 1.00 0.00 N ATOM 680 CA LEU A 399 12.443 -17.693 -4.020 1.00 0.00 C ATOM 681 C LEU A 399 11.298 -17.651 -3.008 1.00 0.00 C ATOM 682 O LEU A 399 10.122 -17.598 -3.395 1.00 0.00 O ATOM 683 CB LEU A 399 12.550 -16.292 -4.687 1.00 0.00 C ATOM 684 CG LEU A 399 13.506 -16.091 -5.891 1.00 0.00 C ATOM 685 CD1 LEU A 399 14.874 -16.699 -5.664 1.00 0.00 C ATOM 686 CD2 LEU A 399 12.884 -16.548 -7.206 1.00 0.00 C ATOM 0 H LEU A 399 11.507 -18.496 -5.708 1.00 0.00 H new ATOM 0 HA LEU A 399 13.381 -17.931 -3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.549 -16.008 -5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 399 12.846 -15.584 -3.913 1.00 0.00 H new ATOM 0 HG LEU A 399 13.663 -15.016 -5.974 1.00 0.00 H new ATOM 0 HD11 LEU A 399 15.499 -16.527 -6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 399 15.337 -16.238 -4.792 1.00 0.00 H new ATOM 0 HD13 LEU A 399 14.772 -17.771 -5.496 1.00 0.00 H new ATOM 0 HD21 LEU A 399 13.592 -16.387 -8.019 1.00 0.00 H new ATOM 0 HD22 LEU A 399 12.639 -17.608 -7.143 1.00 0.00 H new ATOM 0 HD23 LEU A 399 11.976 -15.976 -7.397 1.00 0.00 H new ATOM 698 N MET A 400 11.637 -17.671 -1.734 1.00 0.00 N ATOM 699 CA MET A 400 10.665 -17.586 -0.638 1.00 0.00 C ATOM 700 C MET A 400 11.419 -17.274 0.639 1.00 0.00 C ATOM 701 O MET A 400 12.629 -17.108 0.590 1.00 0.00 O ATOM 702 CB MET A 400 9.887 -18.894 -0.513 1.00 0.00 C ATOM 703 CG MET A 400 10.748 -20.096 -0.193 1.00 0.00 C ATOM 704 SD MET A 400 9.888 -21.648 -0.453 1.00 0.00 S ATOM 705 CE MET A 400 9.630 -21.577 -2.232 1.00 0.00 C ATOM 0 H MET A 400 12.603 -17.747 -1.417 1.00 0.00 H new ATOM 0 HA MET A 400 9.940 -16.796 -0.836 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.133 -18.783 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.356 -19.079 -1.447 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.644 -20.073 -0.814 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.078 -20.037 0.844 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.969 -22.388 -2.536 1.00 0.00 H new ATOM 0 HE2 MET A 400 9.177 -20.621 -2.496 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.588 -21.678 -2.743 1.00 0.00 H new ATOM 715 N CYS A 401 10.749 -17.135 1.754 1.00 0.00 N ATOM 716 CA CYS A 401 11.464 -16.868 2.976 1.00 0.00 C ATOM 717 C CYS A 401 11.781 -18.152 3.702 1.00 0.00 C ATOM 718 O CYS A 401 11.011 -19.131 3.623 1.00 0.00 O ATOM 719 CB CYS A 401 10.723 -15.860 3.886 1.00 0.00 C ATOM 720 SG CYS A 401 8.993 -16.302 4.333 1.00 0.00 S ATOM 0 H CYS A 401 9.735 -17.200 1.843 1.00 0.00 H new ATOM 0 HA CYS A 401 12.407 -16.394 2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.296 -15.741 4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.713 -14.890 3.388 1.00 0.00 H new ATOM 0 HG CYS A 401 8.168 -15.533 3.687 1.00 0.00 H new ATOM 725 N THR A 402 12.910 -18.157 4.389 1.00 0.00 N ATOM 726 CA THR A 402 13.353 -19.299 5.163 1.00 0.00 C ATOM 727 C THR A 402 12.318 -19.617 6.251 1.00 0.00 C ATOM 728 O THR A 402 12.154 -20.764 6.652 1.00 0.00 O ATOM 729 CB THR A 402 14.748 -19.024 5.788 1.00 0.00 C ATOM 730 OG1 THR A 402 15.657 -18.626 4.750 1.00 0.00 O ATOM 731 CG2 THR A 402 15.306 -20.265 6.465 1.00 0.00 C ATOM 0 H THR A 402 13.548 -17.362 4.424 1.00 0.00 H new ATOM 0 HA THR A 402 13.446 -20.163 4.505 1.00 0.00 H new ATOM 0 HB THR A 402 14.636 -18.237 6.534 1.00 0.00 H new ATOM 0 HG1 THR A 402 16.087 -17.781 4.998 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.283 -20.038 6.892 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.629 -20.583 7.258 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.407 -21.065 5.732 1.00 0.00 H new ATOM 739 N SER A 403 11.588 -18.586 6.668 1.00 0.00 N ATOM 740 CA SER A 403 10.526 -18.717 7.630 1.00 0.00 C ATOM 741 C SER A 403 9.467 -19.719 7.115 1.00 0.00 C ATOM 742 O SER A 403 9.178 -20.722 7.775 1.00 0.00 O ATOM 743 CB SER A 403 9.917 -17.344 7.840 1.00 0.00 C ATOM 744 OG SER A 403 10.952 -16.391 8.071 1.00 0.00 O ATOM 0 H SER A 403 11.728 -17.631 6.337 1.00 0.00 H new ATOM 0 HA SER A 403 10.908 -19.099 8.577 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.333 -17.057 6.966 1.00 0.00 H new ATOM 0 HB3 SER A 403 9.232 -17.365 8.688 1.00 0.00 H new ATOM 0 HG SER A 403 10.557 -15.543 8.361 1.00 0.00 H new ATOM 750 N CYS A 404 8.953 -19.476 5.911 1.00 0.00 N ATOM 751 CA CYS A 404 7.971 -20.365 5.315 1.00 0.00 C ATOM 752 C CYS A 404 8.595 -21.714 4.999 1.00 0.00 C ATOM 753 O CYS A 404 7.998 -22.751 5.251 1.00 0.00 O ATOM 754 CB CYS A 404 7.417 -19.769 4.026 1.00 0.00 C ATOM 755 SG CYS A 404 6.628 -18.122 4.188 1.00 0.00 S ATOM 0 H CYS A 404 9.202 -18.672 5.334 1.00 0.00 H new ATOM 0 HA CYS A 404 7.162 -20.494 6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.230 -19.693 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.686 -20.463 3.611 1.00 0.00 H new ATOM 0 HG CYS A 404 7.536 -17.229 4.449 1.00 0.00 H new ATOM 760 N LEU A 405 9.816 -21.687 4.478 1.00 0.00 N ATOM 761 CA LEU A 405 10.491 -22.898 4.061 1.00 0.00 C ATOM 762 C LEU A 405 10.673 -23.877 5.218 1.00 0.00 C ATOM 763 O LEU A 405 10.291 -25.031 5.103 1.00 0.00 O ATOM 764 CB LEU A 405 11.827 -22.590 3.405 1.00 0.00 C ATOM 765 CG LEU A 405 12.574 -23.795 2.839 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.791 -24.452 1.711 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.950 -23.394 2.377 1.00 0.00 C ATOM 0 H LEU A 405 10.356 -20.833 4.336 1.00 0.00 H new ATOM 0 HA LEU A 405 9.850 -23.377 3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.660 -21.876 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.467 -22.099 4.138 1.00 0.00 H new ATOM 0 HG LEU A 405 12.680 -24.530 3.637 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.350 -25.307 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.825 -24.789 2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.637 -23.732 0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.468 -24.266 1.977 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.866 -22.634 1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.514 -22.992 3.219 1.00 0.00 H new ATOM 779 N THR A 406 11.213 -23.409 6.335 1.00 0.00 N ATOM 780 CA THR A 406 11.409 -24.267 7.487 1.00 0.00 C ATOM 781 C THR A 406 10.059 -24.749 8.021 1.00 0.00 C ATOM 782 O THR A 406 9.909 -25.914 8.340 1.00 0.00 O ATOM 783 CB THR A 406 12.182 -23.537 8.592 1.00 0.00 C ATOM 784 OG1 THR A 406 13.352 -22.930 8.014 1.00 0.00 O ATOM 785 CG2 THR A 406 12.631 -24.508 9.676 1.00 0.00 C ATOM 0 H THR A 406 11.520 -22.445 6.464 1.00 0.00 H new ATOM 0 HA THR A 406 11.997 -25.129 7.172 1.00 0.00 H new ATOM 0 HB THR A 406 11.528 -22.787 9.037 1.00 0.00 H new ATOM 0 HG1 THR A 406 13.102 -22.090 7.575 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.177 -23.965 10.448 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.758 -24.988 10.119 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.280 -25.267 9.239 1.00 0.00 H new ATOM 793 N SER A 407 9.066 -23.854 8.040 1.00 0.00 N ATOM 794 CA SER A 407 7.713 -24.190 8.492 1.00 0.00 C ATOM 795 C SER A 407 7.134 -25.322 7.616 1.00 0.00 C ATOM 796 O SER A 407 6.366 -26.172 8.084 1.00 0.00 O ATOM 797 CB SER A 407 6.822 -22.927 8.427 1.00 0.00 C ATOM 798 OG SER A 407 5.500 -23.163 8.901 1.00 0.00 O ATOM 0 H SER A 407 9.176 -22.884 7.745 1.00 0.00 H new ATOM 0 HA SER A 407 7.744 -24.541 9.523 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.279 -22.134 9.018 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.777 -22.572 7.398 1.00 0.00 H new ATOM 0 HG SER A 407 4.978 -22.336 8.841 1.00 0.00 H new ATOM 804 N TRP A 408 7.513 -25.319 6.360 1.00 0.00 N ATOM 805 CA TRP A 408 7.119 -26.333 5.422 1.00 0.00 C ATOM 806 C TRP A 408 7.934 -27.624 5.630 1.00 0.00 C ATOM 807 O TRP A 408 7.369 -28.701 5.729 1.00 0.00 O ATOM 808 CB TRP A 408 7.268 -25.786 3.998 1.00 0.00 C ATOM 809 CG TRP A 408 6.981 -26.764 2.915 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.853 -27.194 1.972 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.747 -27.446 2.668 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.243 -28.083 1.135 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.950 -28.263 1.546 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.490 -27.443 3.285 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.951 -29.063 1.026 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.498 -28.243 2.767 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.733 -29.045 1.649 1.00 0.00 C ATOM 0 H TRP A 408 8.113 -24.599 5.959 1.00 0.00 H new ATOM 0 HA TRP A 408 6.074 -26.594 5.586 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.601 -24.932 3.882 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.285 -25.415 3.872 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.883 -26.879 1.894 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.680 -28.539 0.334 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.303 -26.825 4.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.125 -29.681 0.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.523 -28.251 3.232 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.936 -29.665 1.267 1.00 0.00 H new ATOM 828 N GLN A 409 9.251 -27.493 5.733 1.00 0.00 N ATOM 829 CA GLN A 409 10.160 -28.639 5.925 1.00 0.00 C ATOM 830 C GLN A 409 9.869 -29.380 7.228 1.00 0.00 C ATOM 831 O GLN A 409 9.983 -30.606 7.305 1.00 0.00 O ATOM 832 CB GLN A 409 11.614 -28.186 5.895 1.00 0.00 C ATOM 833 CG GLN A 409 12.043 -27.566 4.581 1.00 0.00 C ATOM 834 CD GLN A 409 13.451 -27.033 4.635 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.675 -25.884 4.987 1.00 0.00 O ATOM 836 NE2 GLN A 409 14.402 -27.844 4.294 1.00 0.00 N ATOM 0 H GLN A 409 9.729 -26.593 5.687 1.00 0.00 H new ATOM 0 HA GLN A 409 9.987 -29.330 5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.774 -27.463 6.695 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.254 -29.042 6.106 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.969 -28.311 3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.360 -26.757 4.323 1.00 0.00 H new ATOM 0 HE21 GLN A 409 14.181 -28.797 4.005 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.372 -27.530 4.314 1.00 0.00 H new ATOM 845 N GLU A 410 9.476 -28.640 8.238 1.00 0.00 N ATOM 846 CA GLU A 410 9.117 -29.200 9.535 1.00 0.00 C ATOM 847 C GLU A 410 7.734 -29.887 9.490 1.00 0.00 C ATOM 848 O GLU A 410 7.298 -30.501 10.465 1.00 0.00 O ATOM 849 CB GLU A 410 9.147 -28.103 10.607 1.00 0.00 C ATOM 850 CG GLU A 410 10.533 -27.553 10.903 1.00 0.00 C ATOM 851 CD GLU A 410 11.474 -28.582 11.459 1.00 0.00 C ATOM 852 OE1 GLU A 410 11.465 -28.817 12.693 1.00 0.00 O ATOM 853 OE2 GLU A 410 12.271 -29.152 10.690 1.00 0.00 O ATOM 0 H GLU A 410 9.393 -27.624 8.190 1.00 0.00 H new ATOM 0 HA GLU A 410 9.851 -29.964 9.792 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.504 -27.283 10.288 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.723 -28.501 11.529 1.00 0.00 H new ATOM 0 HG2 GLU A 410 10.956 -27.141 9.987 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.446 -26.730 11.612 1.00 0.00 H new ATOM 860 N SER A 411 7.072 -29.773 8.360 1.00 0.00 N ATOM 861 CA SER A 411 5.772 -30.357 8.135 1.00 0.00 C ATOM 862 C SER A 411 5.883 -31.354 6.955 1.00 0.00 C ATOM 863 O SER A 411 4.878 -31.766 6.367 1.00 0.00 O ATOM 864 CB SER A 411 4.763 -29.228 7.833 1.00 0.00 C ATOM 865 OG SER A 411 3.424 -29.695 7.836 1.00 0.00 O ATOM 0 H SER A 411 7.432 -29.260 7.555 1.00 0.00 H new ATOM 0 HA SER A 411 5.422 -30.897 9.015 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.872 -28.437 8.575 1.00 0.00 H new ATOM 0 HB3 SER A 411 4.991 -28.789 6.862 1.00 0.00 H new ATOM 0 HG SER A 411 3.374 -30.549 7.358 1.00 0.00 H new ATOM 871 N GLU A 412 7.139 -31.727 6.654 1.00 0.00 N ATOM 872 CA GLU A 412 7.542 -32.591 5.548 1.00 0.00 C ATOM 873 C GLU A 412 7.628 -31.806 4.246 1.00 0.00 C ATOM 874 O GLU A 412 6.665 -31.727 3.446 1.00 0.00 O ATOM 875 CB GLU A 412 6.702 -33.860 5.391 1.00 0.00 C ATOM 876 CG GLU A 412 7.257 -34.812 4.357 1.00 0.00 C ATOM 877 CD GLU A 412 6.342 -35.967 4.080 1.00 0.00 C ATOM 878 OE1 GLU A 412 6.224 -36.870 4.931 1.00 0.00 O ATOM 879 OE2 GLU A 412 5.708 -35.988 3.015 1.00 0.00 O ATOM 0 H GLU A 412 7.936 -31.414 7.208 1.00 0.00 H new ATOM 0 HA GLU A 412 8.538 -32.951 5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 412 6.642 -34.371 6.352 1.00 0.00 H new ATOM 0 HB3 GLU A 412 5.685 -33.584 5.113 1.00 0.00 H new ATOM 0 HG2 GLU A 412 7.439 -34.268 3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 412 8.220 -35.191 4.699 1.00 0.00 H new ATOM 886 N GLY A 413 8.779 -31.236 4.032 1.00 0.00 N ATOM 887 CA GLY A 413 8.990 -30.403 2.904 1.00 0.00 C ATOM 888 C GLY A 413 9.582 -31.153 1.761 1.00 0.00 C ATOM 889 O GLY A 413 10.775 -31.022 1.470 1.00 0.00 O ATOM 0 H GLY A 413 9.592 -31.341 4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 413 8.042 -29.962 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 413 9.650 -29.580 3.179 1.00 0.00 H new ATOM 893 N GLN A 414 8.785 -31.971 1.126 1.00 0.00 N ATOM 894 CA GLN A 414 9.244 -32.667 -0.033 1.00 0.00 C ATOM 895 C GLN A 414 9.053 -31.752 -1.241 1.00 0.00 C ATOM 896 O GLN A 414 7.969 -31.677 -1.847 1.00 0.00 O ATOM 897 CB GLN A 414 8.561 -34.038 -0.201 1.00 0.00 C ATOM 898 CG GLN A 414 7.052 -33.995 -0.279 1.00 0.00 C ATOM 899 CD GLN A 414 6.445 -35.317 -0.648 1.00 0.00 C ATOM 900 OE1 GLN A 414 6.285 -35.618 -1.827 1.00 0.00 O ATOM 901 NE2 GLN A 414 6.061 -36.085 0.321 1.00 0.00 N ATOM 0 H GLN A 414 7.821 -32.167 1.395 1.00 0.00 H new ATOM 0 HA GLN A 414 10.303 -32.901 0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 414 8.943 -34.509 -1.107 1.00 0.00 H new ATOM 0 HB3 GLN A 414 8.849 -34.675 0.635 1.00 0.00 H new ATOM 0 HG2 GLN A 414 6.653 -33.675 0.683 1.00 0.00 H new ATOM 0 HG3 GLN A 414 6.753 -33.247 -1.013 1.00 0.00 H new ATOM 0 HE21 GLN A 414 6.212 -35.799 1.289 1.00 0.00 H new ATOM 0 HE22 GLN A 414 5.608 -36.976 0.117 1.00 0.00 H new ATOM 910 N GLY A 415 10.060 -30.969 -1.493 1.00 0.00 N ATOM 911 CA GLY A 415 9.997 -30.010 -2.544 1.00 0.00 C ATOM 912 C GLY A 415 9.483 -28.683 -2.025 1.00 0.00 C ATOM 913 O GLY A 415 8.933 -28.635 -0.924 1.00 0.00 O ATOM 0 H GLY A 415 10.940 -30.980 -0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.986 -29.877 -2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.344 -30.374 -3.337 1.00 0.00 H new ATOM 917 N CYS A 416 9.688 -27.616 -2.791 1.00 0.00 N ATOM 918 CA CYS A 416 9.238 -26.264 -2.437 1.00 0.00 C ATOM 919 C CYS A 416 7.711 -26.266 -2.103 1.00 0.00 C ATOM 920 O CYS A 416 6.964 -26.991 -2.703 1.00 0.00 O ATOM 921 CB CYS A 416 9.432 -25.370 -3.649 1.00 0.00 C ATOM 922 SG CYS A 416 10.874 -25.762 -4.734 1.00 0.00 S ATOM 0 H CYS A 416 10.176 -27.661 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 416 9.805 -25.916 -1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.527 -25.414 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.534 -24.342 -3.302 1.00 0.00 H new ATOM 0 HG CYS A 416 10.493 -26.552 -5.693 1.00 0.00 H new ATOM 927 N PRO A 417 7.248 -25.436 -1.179 1.00 0.00 N ATOM 928 CA PRO A 417 5.812 -25.388 -0.776 1.00 0.00 C ATOM 929 C PRO A 417 4.819 -25.047 -1.926 1.00 0.00 C ATOM 930 O PRO A 417 3.624 -25.329 -1.833 1.00 0.00 O ATOM 931 CB PRO A 417 5.770 -24.303 0.307 1.00 0.00 C ATOM 932 CG PRO A 417 7.070 -23.574 0.198 1.00 0.00 C ATOM 933 CD PRO A 417 8.067 -24.522 -0.392 1.00 0.00 C ATOM 0 HA PRO A 417 5.485 -26.373 -0.443 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.928 -23.628 0.153 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.649 -24.742 1.297 1.00 0.00 H new ATOM 0 HG2 PRO A 417 6.963 -22.690 -0.430 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.401 -23.230 1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.796 -24.002 -1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.625 -25.049 0.382 1.00 0.00 H new ATOM 941 N PHE A 418 5.312 -24.447 -2.993 1.00 0.00 N ATOM 942 CA PHE A 418 4.463 -24.090 -4.137 1.00 0.00 C ATOM 943 C PHE A 418 4.262 -25.295 -5.070 1.00 0.00 C ATOM 944 O PHE A 418 3.161 -25.802 -5.252 1.00 0.00 O ATOM 945 CB PHE A 418 5.105 -22.959 -4.972 1.00 0.00 C ATOM 946 CG PHE A 418 5.222 -21.605 -4.327 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.223 -21.331 -3.409 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.353 -20.583 -4.683 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.346 -20.076 -2.860 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.483 -19.322 -4.136 1.00 0.00 C ATOM 951 CZ PHE A 418 5.480 -19.073 -3.226 1.00 0.00 C ATOM 0 H PHE A 418 6.294 -24.193 -3.101 1.00 0.00 H new ATOM 0 HA PHE A 418 3.507 -23.763 -3.729 1.00 0.00 H new ATOM 0 HB2 PHE A 418 6.105 -23.281 -5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.526 -22.847 -5.889 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.913 -22.110 -3.122 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.566 -20.776 -5.396 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.125 -19.878 -2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.802 -18.534 -4.423 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.584 -18.087 -2.797 1.00 0.00 H new ATOM 961 N CYS A 419 5.353 -25.715 -5.631 1.00 0.00 N ATOM 962 CA CYS A 419 5.457 -26.720 -6.666 1.00 0.00 C ATOM 963 C CYS A 419 5.739 -28.138 -6.133 1.00 0.00 C ATOM 964 O CYS A 419 5.360 -29.142 -6.755 1.00 0.00 O ATOM 965 CB CYS A 419 6.634 -26.240 -7.447 1.00 0.00 C ATOM 966 SG CYS A 419 7.763 -25.317 -6.331 1.00 0.00 S ATOM 0 H CYS A 419 6.265 -25.343 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 419 4.525 -26.820 -7.223 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.157 -27.085 -7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 419 6.306 -25.598 -8.264 1.00 0.00 H new ATOM 0 HG CYS A 419 8.945 -25.856 -6.367 1.00 0.00 H new ATOM 971 N ARG A 420 6.383 -28.189 -4.987 1.00 0.00 N ATOM 972 CA ARG A 420 6.883 -29.411 -4.330 1.00 0.00 C ATOM 973 C ARG A 420 7.955 -30.082 -5.160 1.00 0.00 C ATOM 974 O ARG A 420 8.091 -31.307 -5.166 1.00 0.00 O ATOM 975 CB ARG A 420 5.789 -30.400 -3.898 1.00 0.00 C ATOM 976 CG ARG A 420 4.773 -29.808 -2.948 1.00 0.00 C ATOM 977 CD ARG A 420 3.947 -30.884 -2.260 1.00 0.00 C ATOM 978 NE ARG A 420 4.634 -31.493 -1.106 1.00 0.00 N ATOM 979 CZ ARG A 420 3.987 -32.208 -0.155 1.00 0.00 C ATOM 980 NH1 ARG A 420 2.768 -32.671 -0.395 1.00 0.00 N ATOM 981 NH2 ARG A 420 4.575 -32.481 1.015 1.00 0.00 N ATOM 0 H ARG A 420 6.590 -27.347 -4.450 1.00 0.00 H new ATOM 0 HA ARG A 420 7.331 -29.072 -3.396 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.273 -30.767 -4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.258 -31.262 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.285 -29.207 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.111 -29.137 -3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 420 3.004 -30.451 -1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.703 -31.663 -2.982 1.00 0.00 H new ATOM 0 HE ARG A 420 5.643 -31.370 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.321 -32.488 -1.293 1.00 0.00 H new ATOM 0 HH12 ARG A 420 2.277 -33.210 0.319 1.00 0.00 H new ATOM 0 HH21 ARG A 420 5.522 -32.150 1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 420 4.076 -33.021 1.723 1.00 0.00 H new ATOM 995 N CYS A 421 8.756 -29.267 -5.801 1.00 0.00 N ATOM 996 CA CYS A 421 9.832 -29.743 -6.617 1.00 0.00 C ATOM 997 C CYS A 421 11.174 -29.604 -5.910 1.00 0.00 C ATOM 998 O CYS A 421 11.347 -28.731 -5.045 1.00 0.00 O ATOM 999 CB CYS A 421 9.886 -28.923 -7.871 1.00 0.00 C ATOM 1000 SG CYS A 421 10.108 -27.137 -7.524 1.00 0.00 S ATOM 0 H CYS A 421 8.675 -28.251 -5.768 1.00 0.00 H new ATOM 0 HA CYS A 421 9.652 -30.796 -6.832 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.706 -29.274 -8.497 1.00 0.00 H new ATOM 0 HB3 CYS A 421 8.967 -29.069 -8.438 1.00 0.00 H new ATOM 0 HG CYS A 421 11.366 -26.890 -7.307 1.00 0.00 H new ATOM 1005 N GLU A 422 12.071 -30.426 -6.367 1.00 0.00 N ATOM 1006 CA GLU A 422 13.495 -30.569 -6.030 1.00 0.00 C ATOM 1007 C GLU A 422 14.084 -29.644 -4.949 1.00 0.00 C ATOM 1008 O GLU A 422 14.343 -28.471 -5.185 1.00 0.00 O ATOM 1009 CB GLU A 422 14.348 -30.449 -7.310 1.00 0.00 C ATOM 1010 CG GLU A 422 14.056 -31.492 -8.394 1.00 0.00 C ATOM 1011 CD GLU A 422 12.715 -31.314 -9.085 1.00 0.00 C ATOM 1012 OE1 GLU A 422 12.627 -30.549 -10.074 1.00 0.00 O ATOM 1013 OE2 GLU A 422 11.717 -31.918 -8.633 1.00 0.00 O ATOM 0 H GLU A 422 11.808 -31.109 -7.078 1.00 0.00 H new ATOM 0 HA GLU A 422 13.537 -31.559 -5.575 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.198 -29.456 -7.735 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.400 -30.522 -7.034 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.846 -31.452 -9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 422 14.092 -32.485 -7.946 1.00 0.00 H new ATOM 1020 N ILE A 423 14.320 -30.198 -3.790 1.00 0.00 N ATOM 1021 CA ILE A 423 15.078 -29.502 -2.761 1.00 0.00 C ATOM 1022 C ILE A 423 16.395 -30.232 -2.585 1.00 0.00 C ATOM 1023 O ILE A 423 16.458 -31.279 -1.943 1.00 0.00 O ATOM 1024 CB ILE A 423 14.348 -29.370 -1.377 1.00 0.00 C ATOM 1025 CG1 ILE A 423 13.119 -28.464 -1.496 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.306 -28.814 -0.310 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.361 -28.265 -0.193 1.00 0.00 C ATOM 0 H ILE A 423 14.002 -31.130 -3.526 1.00 0.00 H new ATOM 0 HA ILE A 423 15.215 -28.476 -3.101 1.00 0.00 H new ATOM 0 HB ILE A 423 14.021 -30.365 -1.073 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.434 -27.491 -1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.440 -28.887 -2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.781 -28.730 0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.156 -29.487 -0.198 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.661 -27.830 -0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.506 -27.611 -0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 423 12.012 -29.229 0.176 1.00 0.00 H new ATOM 0 HD13 ILE A 423 13.021 -27.811 0.546 1.00 0.00 H new ATOM 1039 N LYS A 424 17.409 -29.727 -3.214 1.00 0.00 N ATOM 1040 CA LYS A 424 18.715 -30.330 -3.150 1.00 0.00 C ATOM 1041 C LYS A 424 19.600 -29.524 -2.202 1.00 0.00 C ATOM 1042 O LYS A 424 20.490 -30.061 -1.548 1.00 0.00 O ATOM 1043 CB LYS A 424 19.314 -30.404 -4.562 1.00 0.00 C ATOM 1044 CG LYS A 424 20.625 -31.151 -4.664 1.00 0.00 C ATOM 1045 CD LYS A 424 21.100 -31.225 -6.105 1.00 0.00 C ATOM 1046 CE LYS A 424 22.439 -31.935 -6.224 1.00 0.00 C ATOM 1047 NZ LYS A 424 23.511 -31.220 -5.501 1.00 0.00 N ATOM 0 H LYS A 424 17.361 -28.885 -3.788 1.00 0.00 H new ATOM 0 HA LYS A 424 18.644 -31.346 -2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 424 18.590 -30.881 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.462 -29.389 -4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 424 21.379 -30.654 -4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 424 20.506 -32.158 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 424 20.357 -31.749 -6.706 1.00 0.00 H new ATOM 0 HD3 LYS A 424 21.186 -30.217 -6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 424 22.349 -32.947 -5.830 1.00 0.00 H new ATOM 0 HE3 LYS A 424 22.709 -32.025 -7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 24.436 -31.604 -5.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 23.471 -30.207 -5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 23.382 -31.345 -4.477 1.00 0.00 H new ATOM 1061 N GLY A 425 19.316 -28.247 -2.102 1.00 0.00 N ATOM 1062 CA GLY A 425 20.055 -27.373 -1.226 1.00 0.00 C ATOM 1063 C GLY A 425 19.389 -26.033 -1.181 1.00 0.00 C ATOM 1064 O GLY A 425 18.431 -25.813 -1.920 1.00 0.00 O ATOM 0 H GLY A 425 18.569 -27.787 -2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.104 -27.801 -0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.081 -27.269 -1.579 1.00 0.00 H new ATOM 1068 N THR A 426 19.845 -25.152 -0.340 1.00 0.00 N ATOM 1069 CA THR A 426 19.269 -23.831 -0.251 1.00 0.00 C ATOM 1070 C THR A 426 20.368 -22.792 -0.164 1.00 0.00 C ATOM 1071 O THR A 426 21.445 -23.066 0.374 1.00 0.00 O ATOM 1072 CB THR A 426 18.328 -23.692 0.981 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.013 -24.074 2.184 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.064 -24.525 0.824 1.00 0.00 C ATOM 0 H THR A 426 20.620 -25.321 0.301 1.00 0.00 H new ATOM 0 HA THR A 426 18.675 -23.671 -1.151 1.00 0.00 H new ATOM 0 HB THR A 426 18.036 -22.644 1.047 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.408 -23.979 2.949 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.434 -24.400 1.705 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.519 -24.196 -0.061 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.332 -25.576 0.716 1.00 0.00 H new ATOM 1082 N GLU A 427 20.120 -21.643 -0.718 1.00 0.00 N ATOM 1083 CA GLU A 427 21.036 -20.537 -0.649 1.00 0.00 C ATOM 1084 C GLU A 427 20.293 -19.305 -0.198 1.00 0.00 C ATOM 1085 O GLU A 427 19.173 -19.074 -0.640 1.00 0.00 O ATOM 1086 CB GLU A 427 21.670 -20.268 -2.010 1.00 0.00 C ATOM 1087 CG GLU A 427 22.617 -21.347 -2.472 1.00 0.00 C ATOM 1088 CD GLU A 427 23.125 -21.103 -3.858 1.00 0.00 C ATOM 1089 OE1 GLU A 427 23.716 -20.034 -4.115 1.00 0.00 O ATOM 1090 OE2 GLU A 427 22.961 -21.971 -4.724 1.00 0.00 O ATOM 0 H GLU A 427 19.266 -21.442 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 427 21.826 -20.785 0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 427 20.879 -20.152 -2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.208 -19.321 -1.967 1.00 0.00 H new ATOM 0 HG2 GLU A 427 23.460 -21.406 -1.784 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.110 -22.311 -2.438 1.00 0.00 H new ATOM 1097 N PRO A 428 20.862 -18.522 0.716 1.00 0.00 N ATOM 1098 CA PRO A 428 20.266 -17.261 1.129 1.00 0.00 C ATOM 1099 C PRO A 428 20.247 -16.273 -0.042 1.00 0.00 C ATOM 1100 O PRO A 428 21.198 -16.216 -0.844 1.00 0.00 O ATOM 1101 CB PRO A 428 21.193 -16.742 2.239 1.00 0.00 C ATOM 1102 CG PRO A 428 22.039 -17.904 2.630 1.00 0.00 C ATOM 1103 CD PRO A 428 22.108 -18.807 1.433 1.00 0.00 C ATOM 0 HA PRO A 428 19.236 -17.380 1.464 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.805 -15.914 1.883 1.00 0.00 H new ATOM 0 HB3 PRO A 428 20.619 -16.372 3.088 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.035 -17.576 2.925 1.00 0.00 H new ATOM 0 HG3 PRO A 428 21.609 -18.426 3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 428 22.982 -18.593 0.819 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.172 -19.855 1.724 1.00 0.00 H new