USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=18 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 148:sc= -3.74! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -2.64! C(o=-13!,f=-25!) USER MOD Set 1.3: A 416 CYS SG : rot 95:sc= -1.11! USER MOD Set 1.4: A 419 CYS SG : rot 132:sc= -5.72! USER MOD Set 1.5: A 421 CYS SG : rot 109:sc= 0.171! USER MOD Set 2.1: A 381 CYS SG : rot -126:sc= -0.384! USER MOD Set 2.2: A 384 CYS SG : rot -128:sc= -5.73! 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 -56:sc= -4.32! USER MOD Set 2.5: A 403 SER OG : rot -170:sc= 0.0388 USER MOD Set 2.6: A 404 CYS SG : rot 82:sc= -4.29! USER MOD Single : A 382 LYS NZ :NH3+ 168:sc=-0.00655 (180deg=-0.146) USER MOD Single : A 389 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 392 LYS NZ :NH3+ 174:sc= 1.1 (180deg=0.912) USER MOD Single : A 400 MET CE :methyl -118:sc= -1.38 (180deg=-2.38) USER MOD Single : A 402 THR OG1 : rot 123:sc= 0.736 USER MOD Single : A 406 THR OG1 : rot 75:sc= 0.297 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -0.0937 K(o=-0.094,f=-0.82) USER MOD Single : A 411 SER OG : rot -45:sc= 0.21 USER MOD Single : A 414 GLN : amide:sc= -0.229 K(o=-0.23,f=-4!) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.107 -9.685 -1.584 1.00 0.00 N ATOM 395 CA LEU A 380 8.437 -10.502 -0.589 1.00 0.00 C ATOM 396 C LEU A 380 8.416 -11.990 -0.939 1.00 0.00 C ATOM 397 O LEU A 380 8.609 -12.392 -2.091 1.00 0.00 O ATOM 398 CB LEU A 380 6.983 -10.050 -0.456 1.00 0.00 C ATOM 399 CG LEU A 380 6.721 -8.610 -0.036 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.233 -8.319 -0.105 1.00 0.00 C ATOM 401 CD2 LEU A 380 7.239 -8.360 1.369 1.00 0.00 C ATOM 0 HA LEU A 380 9.000 -10.374 0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.493 -10.213 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.494 -10.703 0.267 1.00 0.00 H new ATOM 0 HG LEU A 380 7.249 -7.944 -0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.050 -7.288 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 380 4.880 -8.467 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 380 4.699 -8.993 0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 380 7.042 -7.326 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 380 6.735 -9.028 2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 380 8.312 -8.546 1.400 1.00 0.00 H new ATOM 413 N CYS A 381 8.187 -12.770 0.080 1.00 0.00 N ATOM 414 CA CYS A 381 7.914 -14.181 -0.002 1.00 0.00 C ATOM 415 C CYS A 381 6.414 -14.321 -0.290 1.00 0.00 C ATOM 416 O CYS A 381 5.599 -13.845 0.496 1.00 0.00 O ATOM 417 CB CYS A 381 8.269 -14.782 1.379 1.00 0.00 C ATOM 418 SG CYS A 381 7.651 -16.491 1.781 1.00 0.00 S ATOM 0 H CYS A 381 8.185 -12.423 1.039 1.00 0.00 H new ATOM 0 HA CYS A 381 8.484 -14.691 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.355 -14.791 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.892 -14.103 2.144 1.00 0.00 H new ATOM 0 HG CYS A 381 7.000 -16.464 2.906 1.00 0.00 H new ATOM 423 N LYS A 382 6.043 -14.977 -1.391 1.00 0.00 N ATOM 424 CA LYS A 382 4.620 -15.059 -1.801 1.00 0.00 C ATOM 425 C LYS A 382 3.766 -15.919 -0.861 1.00 0.00 C ATOM 426 O LYS A 382 2.536 -15.952 -0.981 1.00 0.00 O ATOM 427 CB LYS A 382 4.462 -15.569 -3.241 1.00 0.00 C ATOM 428 CG LYS A 382 5.122 -14.719 -4.305 1.00 0.00 C ATOM 429 CD LYS A 382 4.802 -15.254 -5.696 1.00 0.00 C ATOM 430 CE LYS A 382 5.500 -14.461 -6.787 1.00 0.00 C ATOM 431 NZ LYS A 382 6.965 -14.588 -6.710 1.00 0.00 N ATOM 0 H LYS A 382 6.691 -15.457 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 382 4.253 -14.034 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 382 4.872 -16.577 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 382 3.398 -15.644 -3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 382 4.779 -13.688 -4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 382 6.201 -14.710 -4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 382 5.102 -16.300 -5.760 1.00 0.00 H new ATOM 0 HD3 LYS A 382 3.725 -15.221 -5.858 1.00 0.00 H new ATOM 0 HE2 LYS A 382 5.157 -14.806 -7.762 1.00 0.00 H new ATOM 0 HE3 LYS A 382 5.222 -13.410 -6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 7.393 -14.207 -7.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 7.317 -14.056 -5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 7.222 -15.591 -6.609 1.00 0.00 H new ATOM 445 N ILE A 383 4.397 -16.610 0.061 1.00 0.00 N ATOM 446 CA ILE A 383 3.666 -17.464 0.984 1.00 0.00 C ATOM 447 C ILE A 383 3.073 -16.619 2.109 1.00 0.00 C ATOM 448 O ILE A 383 1.923 -16.800 2.502 1.00 0.00 O ATOM 449 CB ILE A 383 4.582 -18.546 1.613 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.386 -19.237 0.527 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.737 -19.580 2.363 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.381 -20.248 1.025 1.00 0.00 C ATOM 0 H ILE A 383 5.408 -16.602 0.196 1.00 0.00 H new ATOM 0 HA ILE A 383 2.878 -17.959 0.416 1.00 0.00 H new ATOM 0 HB ILE A 383 5.263 -18.065 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.696 -19.733 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.917 -18.480 -0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.390 -20.335 2.801 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.174 -19.085 3.154 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.045 -20.057 1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.907 -20.689 0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.099 -19.758 1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.860 -21.031 1.575 1.00 0.00 H new ATOM 464 N CYS A 384 3.851 -15.679 2.587 1.00 0.00 N ATOM 465 CA CYS A 384 3.463 -14.882 3.720 1.00 0.00 C ATOM 466 C CYS A 384 3.145 -13.436 3.347 1.00 0.00 C ATOM 467 O CYS A 384 2.263 -12.826 3.948 1.00 0.00 O ATOM 468 CB CYS A 384 4.564 -14.982 4.780 1.00 0.00 C ATOM 469 SG CYS A 384 6.267 -15.062 4.061 1.00 0.00 S ATOM 0 H CYS A 384 4.767 -15.447 2.202 1.00 0.00 H new ATOM 0 HA CYS A 384 2.530 -15.274 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.498 -14.121 5.445 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.392 -15.869 5.390 1.00 0.00 H new ATOM 0 HG CYS A 384 6.896 -16.090 4.549 1.00 0.00 H new ATOM 474 N ALA A 385 3.854 -12.907 2.335 1.00 0.00 N ATOM 475 CA ALA A 385 3.707 -11.515 1.863 1.00 0.00 C ATOM 476 C ALA A 385 4.059 -10.522 2.972 1.00 0.00 C ATOM 477 O ALA A 385 3.584 -9.388 2.997 1.00 0.00 O ATOM 478 CB ALA A 385 2.304 -11.263 1.296 1.00 0.00 C ATOM 0 H ALA A 385 4.553 -13.437 1.815 1.00 0.00 H new ATOM 0 HA ALA A 385 4.414 -11.359 1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 385 2.229 -10.230 0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 385 2.125 -11.934 0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.560 -11.446 2.071 1.00 0.00 H new ATOM 484 N GLU A 386 4.926 -10.963 3.857 1.00 0.00 N ATOM 485 CA GLU A 386 5.374 -10.172 4.981 1.00 0.00 C ATOM 486 C GLU A 386 6.888 -10.130 4.966 1.00 0.00 C ATOM 487 O GLU A 386 7.503 -9.064 4.909 1.00 0.00 O ATOM 488 CB GLU A 386 4.892 -10.811 6.279 1.00 0.00 C ATOM 489 CG GLU A 386 3.393 -10.997 6.355 1.00 0.00 C ATOM 490 CD GLU A 386 2.979 -11.755 7.570 1.00 0.00 C ATOM 491 OE1 GLU A 386 3.288 -12.954 7.662 1.00 0.00 O ATOM 492 OE2 GLU A 386 2.309 -11.178 8.458 1.00 0.00 O ATOM 0 H GLU A 386 5.344 -11.892 3.815 1.00 0.00 H new ATOM 0 HA GLU A 386 4.972 -9.161 4.912 1.00 0.00 H new ATOM 0 HB2 GLU A 386 5.374 -11.782 6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.214 -10.193 7.117 1.00 0.00 H new ATOM 0 HG2 GLU A 386 2.907 -10.021 6.355 1.00 0.00 H new ATOM 0 HG3 GLU A 386 3.049 -11.524 5.465 1.00 0.00 H new ATOM 499 N ASN A 387 7.485 -11.304 4.969 1.00 0.00 N ATOM 500 CA ASN A 387 8.934 -11.405 4.953 1.00 0.00 C ATOM 501 C ASN A 387 9.416 -11.377 3.539 1.00 0.00 C ATOM 502 O ASN A 387 8.640 -11.679 2.603 1.00 0.00 O ATOM 503 CB ASN A 387 9.450 -12.690 5.627 1.00 0.00 C ATOM 504 CG ASN A 387 9.140 -12.793 7.106 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.989 -11.789 7.806 1.00 0.00 O ATOM 506 ND2 ASN A 387 9.088 -14.002 7.605 1.00 0.00 N ATOM 0 H ASN A 387 6.995 -12.198 4.982 1.00 0.00 H new ATOM 0 HA ASN A 387 9.320 -10.557 5.519 1.00 0.00 H new ATOM 0 HB2 ASN A 387 9.017 -13.551 5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.530 -12.748 5.490 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.918 -14.135 8.602 1.00 0.00 H new ATOM 0 HD22 ASN A 387 9.217 -14.811 6.997 1.00 0.00 H new ATOM 513 N ASP A 388 10.664 -11.038 3.367 1.00 0.00 N ATOM 514 CA ASP A 388 11.261 -10.980 2.055 1.00 0.00 C ATOM 515 C ASP A 388 11.766 -12.345 1.683 1.00 0.00 C ATOM 516 O ASP A 388 11.851 -13.234 2.530 1.00 0.00 O ATOM 517 CB ASP A 388 12.409 -9.962 1.982 1.00 0.00 C ATOM 518 CG ASP A 388 11.991 -8.552 2.330 1.00 0.00 C ATOM 519 OD1 ASP A 388 10.973 -8.053 1.792 1.00 0.00 O ATOM 520 OD2 ASP A 388 12.662 -7.919 3.181 1.00 0.00 O ATOM 0 H ASP A 388 11.297 -10.794 4.128 1.00 0.00 H new ATOM 0 HA ASP A 388 10.495 -10.653 1.352 1.00 0.00 H new ATOM 0 HB2 ASP A 388 13.204 -10.274 2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.827 -9.970 0.975 1.00 0.00 H new ATOM 525 N LYS A 389 12.071 -12.535 0.440 1.00 0.00 N ATOM 526 CA LYS A 389 12.567 -13.805 -0.006 1.00 0.00 C ATOM 527 C LYS A 389 14.073 -13.927 0.322 1.00 0.00 C ATOM 528 O LYS A 389 14.931 -13.368 -0.362 1.00 0.00 O ATOM 529 CB LYS A 389 12.215 -14.044 -1.501 1.00 0.00 C ATOM 530 CG LYS A 389 12.903 -13.138 -2.524 1.00 0.00 C ATOM 531 CD LYS A 389 12.228 -13.245 -3.882 1.00 0.00 C ATOM 532 CE LYS A 389 13.065 -12.630 -5.001 1.00 0.00 C ATOM 533 NZ LYS A 389 13.193 -11.176 -4.870 1.00 0.00 N ATOM 0 H LYS A 389 11.986 -11.827 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 389 12.071 -14.611 0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 389 12.457 -15.078 -1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 389 11.137 -13.932 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 389 12.873 -12.105 -2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 389 13.954 -13.415 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 389 12.039 -14.294 -4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 389 11.259 -12.748 -3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 389 14.057 -13.081 -4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 389 12.610 -12.867 -5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 13.769 -10.806 -5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 12.249 -10.740 -4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 13.651 -10.948 -3.965 1.00 0.00 H new ATOM 547 N ASP A 390 14.369 -14.605 1.421 1.00 0.00 N ATOM 548 CA ASP A 390 15.743 -14.718 1.904 1.00 0.00 C ATOM 549 C ASP A 390 16.318 -16.120 1.707 1.00 0.00 C ATOM 550 O ASP A 390 17.449 -16.389 2.115 1.00 0.00 O ATOM 551 CB ASP A 390 15.858 -14.321 3.391 1.00 0.00 C ATOM 552 CG ASP A 390 15.368 -15.391 4.348 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.144 -15.580 4.497 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.193 -16.067 4.974 1.00 0.00 O ATOM 0 H ASP A 390 13.678 -15.086 1.997 1.00 0.00 H new ATOM 0 HA ASP A 390 16.328 -14.022 1.302 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.900 -14.093 3.617 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.288 -13.407 3.559 1.00 0.00 H new ATOM 559 N VAL A 391 15.573 -17.015 1.101 1.00 0.00 N ATOM 560 CA VAL A 391 16.096 -18.339 0.835 1.00 0.00 C ATOM 561 C VAL A 391 15.764 -18.779 -0.593 1.00 0.00 C ATOM 562 O VAL A 391 14.636 -18.589 -1.086 1.00 0.00 O ATOM 563 CB VAL A 391 15.627 -19.409 1.875 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.146 -19.714 1.775 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.450 -20.679 1.767 1.00 0.00 C ATOM 0 H VAL A 391 14.616 -16.856 0.786 1.00 0.00 H new ATOM 0 HA VAL A 391 17.179 -18.268 0.939 1.00 0.00 H new ATOM 0 HB VAL A 391 15.793 -18.974 2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.878 -20.463 2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.574 -18.803 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.920 -20.096 0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.100 -21.403 2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.343 -21.098 0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.499 -20.450 1.954 1.00 0.00 H new ATOM 575 N LYS A 392 16.759 -19.279 -1.266 1.00 0.00 N ATOM 576 CA LYS A 392 16.625 -19.762 -2.605 1.00 0.00 C ATOM 577 C LYS A 392 16.787 -21.271 -2.591 1.00 0.00 C ATOM 578 O LYS A 392 17.813 -21.791 -2.127 1.00 0.00 O ATOM 579 CB LYS A 392 17.679 -19.093 -3.503 1.00 0.00 C ATOM 580 CG LYS A 392 17.601 -19.454 -4.975 1.00 0.00 C ATOM 581 CD LYS A 392 18.497 -18.536 -5.796 1.00 0.00 C ATOM 582 CE LYS A 392 18.442 -18.850 -7.285 1.00 0.00 C ATOM 583 NZ LYS A 392 19.059 -20.149 -7.628 1.00 0.00 N ATOM 0 H LYS A 392 17.704 -19.363 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 392 15.642 -19.516 -3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.582 -18.012 -3.405 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.669 -19.359 -3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 392 17.904 -20.491 -5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.571 -19.372 -5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 392 18.197 -17.501 -5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.525 -18.628 -5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.402 -18.851 -7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 392 18.948 -18.057 -7.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 18.901 -20.353 -8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.081 -20.109 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 18.629 -20.900 -7.051 1.00 0.00 H new ATOM 597 N ILE A 393 15.764 -21.957 -3.024 1.00 0.00 N ATOM 598 CA ILE A 393 15.760 -23.400 -3.084 1.00 0.00 C ATOM 599 C ILE A 393 16.483 -23.857 -4.333 1.00 0.00 C ATOM 600 O ILE A 393 16.079 -23.529 -5.438 1.00 0.00 O ATOM 601 CB ILE A 393 14.304 -23.987 -3.070 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.594 -23.752 -1.719 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.303 -25.468 -3.403 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.182 -22.326 -1.434 1.00 0.00 C ATOM 0 H ILE A 393 14.898 -21.528 -3.350 1.00 0.00 H new ATOM 0 HA ILE A 393 16.272 -23.771 -2.196 1.00 0.00 H new ATOM 0 HB ILE A 393 13.748 -23.452 -3.840 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.705 -24.382 -1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.255 -24.087 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.280 -25.844 -3.385 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.727 -25.618 -4.396 1.00 0.00 H new ATOM 0 HG23 ILE A 393 14.901 -26.007 -2.668 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.693 -22.276 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.064 -21.686 -1.430 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.491 -21.986 -2.205 1.00 0.00 H new ATOM 616 N GLU A 394 17.516 -24.624 -4.150 1.00 0.00 N ATOM 617 CA GLU A 394 18.354 -25.079 -5.230 1.00 0.00 C ATOM 618 C GLU A 394 18.067 -26.541 -5.546 1.00 0.00 C ATOM 619 O GLU A 394 17.730 -27.321 -4.642 1.00 0.00 O ATOM 620 CB GLU A 394 19.814 -24.903 -4.836 1.00 0.00 C ATOM 621 CG GLU A 394 20.170 -23.469 -4.499 1.00 0.00 C ATOM 622 CD GLU A 394 20.003 -22.552 -5.678 1.00 0.00 C ATOM 623 OE1 GLU A 394 18.883 -22.173 -6.005 1.00 0.00 O ATOM 624 OE2 GLU A 394 21.015 -22.197 -6.310 1.00 0.00 O ATOM 0 H GLU A 394 17.809 -24.959 -3.232 1.00 0.00 H new ATOM 0 HA GLU A 394 18.143 -24.490 -6.123 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.031 -25.537 -3.976 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.449 -25.246 -5.653 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.540 -23.123 -3.679 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.201 -23.425 -4.149 1.00 0.00 H new ATOM 631 N PRO A 395 18.164 -26.951 -6.829 1.00 0.00 N ATOM 632 CA PRO A 395 18.518 -26.072 -7.958 1.00 0.00 C ATOM 633 C PRO A 395 17.268 -25.506 -8.616 1.00 0.00 C ATOM 634 O PRO A 395 17.315 -24.943 -9.712 1.00 0.00 O ATOM 635 CB PRO A 395 19.206 -27.044 -8.904 1.00 0.00 C ATOM 636 CG PRO A 395 18.472 -28.331 -8.709 1.00 0.00 C ATOM 637 CD PRO A 395 17.964 -28.334 -7.286 1.00 0.00 C ATOM 0 HA PRO A 395 19.124 -25.213 -7.671 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.145 -26.704 -9.938 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.264 -27.150 -8.665 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.645 -28.415 -9.414 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.130 -29.182 -8.886 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.914 -28.621 -7.239 1.00 0.00 H new ATOM 0 HD3 PRO A 395 18.516 -29.042 -6.667 1.00 0.00 H new ATOM 645 N CYS A 396 16.170 -25.704 -7.928 1.00 0.00 N ATOM 646 CA CYS A 396 14.849 -25.272 -8.298 1.00 0.00 C ATOM 647 C CYS A 396 14.830 -23.793 -8.735 1.00 0.00 C ATOM 648 O CYS A 396 14.316 -23.446 -9.814 1.00 0.00 O ATOM 649 CB CYS A 396 13.977 -25.488 -7.070 1.00 0.00 C ATOM 650 SG CYS A 396 12.247 -24.994 -7.220 1.00 0.00 S ATOM 0 H CYS A 396 16.179 -26.203 -7.039 1.00 0.00 H new ATOM 0 HA CYS A 396 14.484 -25.839 -9.155 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.009 -26.546 -6.809 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.418 -24.941 -6.237 1.00 0.00 H new ATOM 0 HG CYS A 396 11.508 -25.772 -6.486 1.00 0.00 H new ATOM 655 N GLY A 397 15.392 -22.944 -7.916 1.00 0.00 N ATOM 656 CA GLY A 397 15.441 -21.551 -8.208 1.00 0.00 C ATOM 657 C GLY A 397 14.224 -20.825 -7.695 1.00 0.00 C ATOM 658 O GLY A 397 13.911 -19.737 -8.156 1.00 0.00 O ATOM 0 H GLY A 397 15.826 -23.206 -7.031 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.336 -21.118 -7.762 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.521 -21.409 -9.286 1.00 0.00 H new ATOM 662 N HIS A 398 13.518 -21.429 -6.758 1.00 0.00 N ATOM 663 CA HIS A 398 12.353 -20.784 -6.173 1.00 0.00 C ATOM 664 C HIS A 398 12.761 -19.988 -4.962 1.00 0.00 C ATOM 665 O HIS A 398 13.560 -20.453 -4.144 1.00 0.00 O ATOM 666 CB HIS A 398 11.192 -21.771 -5.875 1.00 0.00 C ATOM 667 CG HIS A 398 10.530 -22.307 -7.130 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.602 -23.354 -7.170 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.682 -21.909 -8.420 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.256 -23.535 -8.468 1.00 0.00 C ATOM 671 NE2 HIS A 398 9.880 -22.686 -9.253 1.00 0.00 N ATOM 0 H HIS A 398 13.726 -22.356 -6.387 1.00 0.00 H new ATOM 0 HA HIS A 398 11.948 -20.096 -6.915 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.575 -22.606 -5.288 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.443 -21.268 -5.263 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.251 -23.882 -6.371 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.328 -21.109 -8.751 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.556 -24.282 -8.813 1.00 0.00 H new ATOM 679 N LEU A 399 12.237 -18.796 -4.869 1.00 0.00 N ATOM 680 CA LEU A 399 12.622 -17.851 -3.847 1.00 0.00 C ATOM 681 C LEU A 399 11.502 -17.733 -2.823 1.00 0.00 C ATOM 682 O LEU A 399 10.331 -17.748 -3.195 1.00 0.00 O ATOM 683 CB LEU A 399 12.832 -16.457 -4.469 1.00 0.00 C ATOM 684 CG LEU A 399 13.702 -16.292 -5.751 1.00 0.00 C ATOM 685 CD1 LEU A 399 14.998 -17.064 -5.699 1.00 0.00 C ATOM 686 CD2 LEU A 399 12.916 -16.572 -7.028 1.00 0.00 C ATOM 0 H LEU A 399 11.522 -18.446 -5.507 1.00 0.00 H new ATOM 0 HA LEU A 399 13.543 -18.200 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.845 -16.052 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.269 -15.822 -3.698 1.00 0.00 H new ATOM 0 HG LEU A 399 13.985 -15.240 -5.777 1.00 0.00 H new ATOM 0 HD11 LEU A 399 15.554 -16.904 -6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 399 15.593 -16.719 -4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 399 14.784 -18.127 -5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 399 13.568 -16.443 -7.892 1.00 0.00 H new ATOM 0 HD22 LEU A 399 12.540 -17.595 -7.007 1.00 0.00 H new ATOM 0 HD23 LEU A 399 12.078 -15.878 -7.099 1.00 0.00 H new ATOM 698 N MET A 400 11.853 -17.625 -1.556 1.00 0.00 N ATOM 699 CA MET A 400 10.875 -17.454 -0.469 1.00 0.00 C ATOM 700 C MET A 400 11.629 -17.137 0.802 1.00 0.00 C ATOM 701 O MET A 400 12.833 -16.947 0.747 1.00 0.00 O ATOM 702 CB MET A 400 10.028 -18.722 -0.299 1.00 0.00 C ATOM 703 CG MET A 400 10.821 -19.959 0.069 1.00 0.00 C ATOM 704 SD MET A 400 9.850 -21.461 -0.074 1.00 0.00 S ATOM 705 CE MET A 400 9.536 -21.474 -1.847 1.00 0.00 C ATOM 0 H MET A 400 12.822 -17.652 -1.238 1.00 0.00 H new ATOM 0 HA MET A 400 10.194 -16.637 -0.707 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.278 -18.543 0.472 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.491 -18.913 -1.228 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.696 -20.032 -0.577 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.187 -19.862 1.091 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.463 -21.408 -2.027 1.00 0.00 H new ATOM 0 HE2 MET A 400 10.035 -20.623 -2.311 1.00 0.00 H new ATOM 0 HE3 MET A 400 9.920 -22.399 -2.278 1.00 0.00 H new ATOM 715 N CYS A 401 10.952 -17.043 1.923 1.00 0.00 N ATOM 716 CA CYS A 401 11.638 -16.789 3.168 1.00 0.00 C ATOM 717 C CYS A 401 11.874 -18.079 3.925 1.00 0.00 C ATOM 718 O CYS A 401 11.052 -19.021 3.845 1.00 0.00 O ATOM 719 CB CYS A 401 10.895 -15.754 4.032 1.00 0.00 C ATOM 720 SG CYS A 401 9.134 -16.138 4.378 1.00 0.00 S ATOM 0 H CYS A 401 9.939 -17.137 1.999 1.00 0.00 H new ATOM 0 HA CYS A 401 12.610 -16.358 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.421 -15.654 4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.947 -14.786 3.535 1.00 0.00 H new ATOM 0 HG CYS A 401 8.499 -16.311 3.257 1.00 0.00 H new ATOM 725 N THR A 402 12.978 -18.126 4.644 1.00 0.00 N ATOM 726 CA THR A 402 13.378 -19.290 5.412 1.00 0.00 C ATOM 727 C THR A 402 12.292 -19.687 6.429 1.00 0.00 C ATOM 728 O THR A 402 12.064 -20.875 6.657 1.00 0.00 O ATOM 729 CB THR A 402 14.726 -19.026 6.124 1.00 0.00 C ATOM 730 OG1 THR A 402 15.681 -18.580 5.150 1.00 0.00 O ATOM 731 CG2 THR A 402 15.260 -20.293 6.782 1.00 0.00 C ATOM 0 H THR A 402 13.632 -17.346 4.713 1.00 0.00 H new ATOM 0 HA THR A 402 13.506 -20.124 4.722 1.00 0.00 H new ATOM 0 HB THR A 402 14.568 -18.272 6.895 1.00 0.00 H new ATOM 0 HG1 THR A 402 16.032 -17.704 5.413 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.208 -20.076 7.274 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.542 -20.650 7.520 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.413 -21.060 6.023 1.00 0.00 H new ATOM 739 N SER A 403 11.595 -18.687 6.973 1.00 0.00 N ATOM 740 CA SER A 403 10.521 -18.893 7.931 1.00 0.00 C ATOM 741 C SER A 403 9.457 -19.856 7.364 1.00 0.00 C ATOM 742 O SER A 403 9.060 -20.826 8.021 1.00 0.00 O ATOM 743 CB SER A 403 9.894 -17.545 8.238 1.00 0.00 C ATOM 744 OG SER A 403 10.911 -16.581 8.467 1.00 0.00 O ATOM 0 H SER A 403 11.766 -17.705 6.755 1.00 0.00 H new ATOM 0 HA SER A 403 10.922 -19.340 8.840 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.262 -17.230 7.407 1.00 0.00 H new ATOM 0 HB3 SER A 403 9.251 -17.624 9.115 1.00 0.00 H new ATOM 0 HG SER A 403 10.509 -15.759 8.817 1.00 0.00 H new ATOM 750 N CYS A 404 9.050 -19.612 6.124 1.00 0.00 N ATOM 751 CA CYS A 404 8.054 -20.439 5.483 1.00 0.00 C ATOM 752 C CYS A 404 8.649 -21.797 5.126 1.00 0.00 C ATOM 753 O CYS A 404 8.010 -22.838 5.304 1.00 0.00 O ATOM 754 CB CYS A 404 7.550 -19.762 4.203 1.00 0.00 C ATOM 755 SG CYS A 404 6.868 -18.057 4.406 1.00 0.00 S ATOM 0 H CYS A 404 9.399 -18.846 5.548 1.00 0.00 H new ATOM 0 HA CYS A 404 7.223 -20.576 6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.373 -19.721 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.777 -20.392 3.762 1.00 0.00 H new ATOM 0 HG CYS A 404 7.845 -17.200 4.442 1.00 0.00 H new ATOM 760 N LEU A 405 9.880 -21.774 4.659 1.00 0.00 N ATOM 761 CA LEU A 405 10.545 -22.964 4.181 1.00 0.00 C ATOM 762 C LEU A 405 10.781 -23.986 5.295 1.00 0.00 C ATOM 763 O LEU A 405 10.405 -25.144 5.150 1.00 0.00 O ATOM 764 CB LEU A 405 11.861 -22.611 3.497 1.00 0.00 C ATOM 765 CG LEU A 405 12.624 -23.785 2.892 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.820 -24.449 1.781 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.968 -23.336 2.382 1.00 0.00 C ATOM 0 H LEU A 405 10.447 -20.928 4.601 1.00 0.00 H new ATOM 0 HA LEU A 405 9.880 -23.427 3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.657 -21.888 2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.506 -22.117 4.223 1.00 0.00 H new ATOM 0 HG LEU A 405 12.782 -24.524 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.389 -25.282 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.877 -24.818 2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.618 -23.723 0.994 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.498 -24.187 1.954 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.830 -22.572 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.550 -22.923 3.206 1.00 0.00 H new ATOM 779 N THR A 406 11.375 -23.558 6.406 1.00 0.00 N ATOM 780 CA THR A 406 11.663 -24.465 7.510 1.00 0.00 C ATOM 781 C THR A 406 10.369 -25.028 8.075 1.00 0.00 C ATOM 782 O THR A 406 10.273 -26.221 8.334 1.00 0.00 O ATOM 783 CB THR A 406 12.444 -23.761 8.624 1.00 0.00 C ATOM 784 OG1 THR A 406 13.560 -23.063 8.040 1.00 0.00 O ATOM 785 CG2 THR A 406 12.973 -24.767 9.645 1.00 0.00 C ATOM 0 H THR A 406 11.665 -22.593 6.564 1.00 0.00 H new ATOM 0 HA THR A 406 12.278 -25.276 7.121 1.00 0.00 H new ATOM 0 HB THR A 406 11.774 -23.067 9.133 1.00 0.00 H new ATOM 0 HG1 THR A 406 13.240 -22.256 7.586 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.523 -24.239 10.424 1.00 0.00 H new ATOM 0 HG22 THR A 406 12.137 -25.305 10.092 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.636 -25.475 9.148 1.00 0.00 H new ATOM 793 N SER A 407 9.356 -24.170 8.192 1.00 0.00 N ATOM 794 CA SER A 407 8.055 -24.578 8.685 1.00 0.00 C ATOM 795 C SER A 407 7.480 -25.674 7.776 1.00 0.00 C ATOM 796 O SER A 407 6.919 -26.658 8.249 1.00 0.00 O ATOM 797 CB SER A 407 7.115 -23.361 8.747 1.00 0.00 C ATOM 798 OG SER A 407 5.834 -23.701 9.265 1.00 0.00 O ATOM 0 H SER A 407 9.420 -23.182 7.948 1.00 0.00 H new ATOM 0 HA SER A 407 8.154 -24.983 9.692 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.564 -22.588 9.370 1.00 0.00 H new ATOM 0 HB3 SER A 407 7.002 -22.940 7.748 1.00 0.00 H new ATOM 0 HG SER A 407 5.268 -22.901 9.289 1.00 0.00 H new ATOM 804 N TRP A 408 7.677 -25.511 6.479 1.00 0.00 N ATOM 805 CA TRP A 408 7.232 -26.473 5.501 1.00 0.00 C ATOM 806 C TRP A 408 8.059 -27.760 5.570 1.00 0.00 C ATOM 807 O TRP A 408 7.511 -28.841 5.516 1.00 0.00 O ATOM 808 CB TRP A 408 7.261 -25.853 4.103 1.00 0.00 C ATOM 809 CG TRP A 408 6.961 -26.807 2.993 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.831 -27.231 2.052 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.717 -27.475 2.723 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.214 -28.093 1.194 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.921 -28.270 1.582 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.456 -27.471 3.321 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.918 -29.056 1.028 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.462 -28.254 2.771 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.697 -29.034 1.635 1.00 0.00 C ATOM 0 H TRP A 408 8.153 -24.702 6.079 1.00 0.00 H new ATOM 0 HA TRP A 408 6.202 -26.748 5.728 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.540 -25.036 4.067 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.246 -25.417 3.934 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.866 -26.931 1.988 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.653 -28.536 0.387 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.262 -26.868 4.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.098 -29.660 0.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.483 -28.264 3.227 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.894 -29.632 1.229 1.00 0.00 H new ATOM 828 N GLN A 409 9.370 -27.637 5.723 1.00 0.00 N ATOM 829 CA GLN A 409 10.245 -28.809 5.829 1.00 0.00 C ATOM 830 C GLN A 409 9.921 -29.617 7.082 1.00 0.00 C ATOM 831 O GLN A 409 9.946 -30.852 7.070 1.00 0.00 O ATOM 832 CB GLN A 409 11.719 -28.412 5.808 1.00 0.00 C ATOM 833 CG GLN A 409 12.154 -27.772 4.502 1.00 0.00 C ATOM 834 CD GLN A 409 13.619 -27.412 4.490 1.00 0.00 C ATOM 835 OE1 GLN A 409 14.005 -26.308 4.870 1.00 0.00 O ATOM 836 NE2 GLN A 409 14.441 -28.333 4.066 1.00 0.00 N ATOM 0 H GLN A 409 9.856 -26.742 5.777 1.00 0.00 H new ATOM 0 HA GLN A 409 10.060 -29.437 4.958 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.912 -27.718 6.626 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.328 -29.297 5.991 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.945 -28.456 3.680 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.562 -26.874 4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 409 14.080 -29.236 3.759 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.444 -28.149 4.041 1.00 0.00 H new ATOM 845 N GLU A 410 9.590 -28.918 8.139 1.00 0.00 N ATOM 846 CA GLU A 410 9.174 -29.523 9.391 1.00 0.00 C ATOM 847 C GLU A 410 7.738 -30.072 9.302 1.00 0.00 C ATOM 848 O GLU A 410 7.280 -30.808 10.178 1.00 0.00 O ATOM 849 CB GLU A 410 9.319 -28.510 10.518 1.00 0.00 C ATOM 850 CG GLU A 410 10.758 -28.196 10.858 1.00 0.00 C ATOM 851 CD GLU A 410 11.488 -29.385 11.430 1.00 0.00 C ATOM 852 OE1 GLU A 410 11.354 -29.642 12.647 1.00 0.00 O ATOM 853 OE2 GLU A 410 12.228 -30.080 10.681 1.00 0.00 O ATOM 0 H GLU A 410 9.600 -27.898 8.160 1.00 0.00 H new ATOM 0 HA GLU A 410 9.820 -30.375 9.602 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.810 -27.588 10.236 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.818 -28.892 11.407 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.274 -27.854 9.961 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.788 -27.376 11.575 1.00 0.00 H new ATOM 860 N SER A 411 7.065 -29.740 8.230 1.00 0.00 N ATOM 861 CA SER A 411 5.717 -30.184 7.963 1.00 0.00 C ATOM 862 C SER A 411 5.752 -31.153 6.760 1.00 0.00 C ATOM 863 O SER A 411 4.717 -31.428 6.130 1.00 0.00 O ATOM 864 CB SER A 411 4.810 -28.962 7.683 1.00 0.00 C ATOM 865 OG SER A 411 3.429 -29.315 7.649 1.00 0.00 O ATOM 0 H SER A 411 7.447 -29.139 7.500 1.00 0.00 H new ATOM 0 HA SER A 411 5.305 -30.707 8.826 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.972 -28.207 8.453 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.092 -28.512 6.731 1.00 0.00 H new ATOM 0 HG SER A 411 3.314 -30.134 7.124 1.00 0.00 H new ATOM 871 N GLU A 412 6.972 -31.648 6.468 1.00 0.00 N ATOM 872 CA GLU A 412 7.282 -32.548 5.378 1.00 0.00 C ATOM 873 C GLU A 412 7.495 -31.794 4.069 1.00 0.00 C ATOM 874 O GLU A 412 6.570 -31.568 3.277 1.00 0.00 O ATOM 875 CB GLU A 412 6.294 -33.716 5.264 1.00 0.00 C ATOM 876 CG GLU A 412 6.604 -34.685 4.165 1.00 0.00 C ATOM 877 CD GLU A 412 5.653 -35.850 4.160 1.00 0.00 C ATOM 878 OE1 GLU A 412 4.546 -35.746 3.583 1.00 0.00 O ATOM 879 OE2 GLU A 412 5.974 -36.888 4.771 1.00 0.00 O ATOM 0 H GLU A 412 7.795 -31.410 7.022 1.00 0.00 H new ATOM 0 HA GLU A 412 8.236 -33.019 5.616 1.00 0.00 H new ATOM 0 HB2 GLU A 412 6.276 -34.254 6.212 1.00 0.00 H new ATOM 0 HB3 GLU A 412 5.293 -33.315 5.106 1.00 0.00 H new ATOM 0 HG2 GLU A 412 6.555 -34.172 3.204 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.625 -35.050 4.280 1.00 0.00 H new ATOM 886 N GLY A 413 8.727 -31.378 3.876 1.00 0.00 N ATOM 887 CA GLY A 413 9.091 -30.641 2.708 1.00 0.00 C ATOM 888 C GLY A 413 9.571 -31.551 1.621 1.00 0.00 C ATOM 889 O GLY A 413 10.771 -31.743 1.447 1.00 0.00 O ATOM 0 H GLY A 413 9.494 -31.545 4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 413 8.234 -30.068 2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 413 9.873 -29.923 2.957 1.00 0.00 H new ATOM 893 N GLN A 414 8.637 -32.114 0.888 1.00 0.00 N ATOM 894 CA GLN A 414 8.943 -33.028 -0.226 1.00 0.00 C ATOM 895 C GLN A 414 9.267 -32.245 -1.509 1.00 0.00 C ATOM 896 O GLN A 414 9.405 -32.808 -2.594 1.00 0.00 O ATOM 897 CB GLN A 414 7.761 -33.958 -0.468 1.00 0.00 C ATOM 898 CG GLN A 414 6.468 -33.225 -0.792 1.00 0.00 C ATOM 899 CD GLN A 414 5.300 -34.149 -1.055 1.00 0.00 C ATOM 900 OE1 GLN A 414 4.161 -33.802 -0.769 1.00 0.00 O ATOM 901 NE2 GLN A 414 5.557 -35.302 -1.620 1.00 0.00 N ATOM 0 H GLN A 414 7.639 -31.961 1.035 1.00 0.00 H new ATOM 0 HA GLN A 414 9.820 -33.617 0.043 1.00 0.00 H new ATOM 0 HB2 GLN A 414 8.002 -34.633 -1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.607 -34.575 0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 414 6.218 -32.563 0.037 1.00 0.00 H new ATOM 0 HG3 GLN A 414 6.626 -32.595 -1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 414 6.519 -35.557 -1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 414 4.795 -35.945 -1.836 1.00 0.00 H new ATOM 910 N GLY A 415 9.381 -30.972 -1.352 1.00 0.00 N ATOM 911 CA GLY A 415 9.653 -30.076 -2.419 1.00 0.00 C ATOM 912 C GLY A 415 9.300 -28.708 -1.957 1.00 0.00 C ATOM 913 O GLY A 415 8.921 -28.577 -0.795 1.00 0.00 O ATOM 0 H GLY A 415 9.284 -30.512 -0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.704 -30.125 -2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.072 -30.344 -3.302 1.00 0.00 H new ATOM 917 N CYS A 416 9.453 -27.690 -2.796 1.00 0.00 N ATOM 918 CA CYS A 416 9.068 -26.327 -2.428 1.00 0.00 C ATOM 919 C CYS A 416 7.575 -26.310 -2.004 1.00 0.00 C ATOM 920 O CYS A 416 6.775 -27.036 -2.563 1.00 0.00 O ATOM 921 CB CYS A 416 9.215 -25.400 -3.630 1.00 0.00 C ATOM 922 SG CYS A 416 10.612 -25.757 -4.772 1.00 0.00 S ATOM 0 H CYS A 416 9.840 -27.779 -3.735 1.00 0.00 H new ATOM 0 HA CYS A 416 9.709 -25.994 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.288 -25.434 -4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.326 -24.380 -3.263 1.00 0.00 H new ATOM 0 HG CYS A 416 10.190 -26.494 -5.757 1.00 0.00 H new ATOM 927 N PRO A 417 7.192 -25.471 -1.045 1.00 0.00 N ATOM 928 CA PRO A 417 5.798 -25.400 -0.538 1.00 0.00 C ATOM 929 C PRO A 417 4.737 -25.072 -1.616 1.00 0.00 C ATOM 930 O PRO A 417 3.544 -25.288 -1.405 1.00 0.00 O ATOM 931 CB PRO A 417 5.846 -24.294 0.520 1.00 0.00 C ATOM 932 CG PRO A 417 7.146 -23.592 0.310 1.00 0.00 C ATOM 933 CD PRO A 417 8.081 -24.572 -0.318 1.00 0.00 C ATOM 0 HA PRO A 417 5.486 -26.372 -0.157 1.00 0.00 H new ATOM 0 HB2 PRO A 417 5.007 -23.607 0.407 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.784 -24.711 1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 417 7.014 -22.721 -0.332 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.546 -23.232 1.258 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.789 -24.081 -0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.667 -25.105 0.431 1.00 0.00 H new ATOM 941 N PHE A 418 5.170 -24.564 -2.749 1.00 0.00 N ATOM 942 CA PHE A 418 4.256 -24.228 -3.834 1.00 0.00 C ATOM 943 C PHE A 418 4.106 -25.408 -4.809 1.00 0.00 C ATOM 944 O PHE A 418 3.089 -26.099 -4.840 1.00 0.00 O ATOM 945 CB PHE A 418 4.772 -23.027 -4.645 1.00 0.00 C ATOM 946 CG PHE A 418 4.888 -21.704 -3.941 1.00 0.00 C ATOM 947 CD1 PHE A 418 5.999 -21.395 -3.173 1.00 0.00 C ATOM 948 CD2 PHE A 418 3.911 -20.737 -4.115 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.125 -20.156 -2.600 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.031 -19.498 -3.528 1.00 0.00 C ATOM 951 CZ PHE A 418 5.142 -19.209 -2.776 1.00 0.00 C ATOM 0 H PHE A 418 6.151 -24.372 -2.949 1.00 0.00 H new ATOM 0 HA PHE A 418 3.298 -23.988 -3.372 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.756 -23.285 -5.037 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.112 -22.894 -5.502 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.771 -22.135 -3.025 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.044 -20.959 -4.719 1.00 0.00 H new ATOM 0 HE1 PHE A 418 6.998 -19.922 -2.009 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.256 -18.758 -3.658 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.245 -18.235 -2.321 1.00 0.00 H new ATOM 961 N CYS A 419 5.163 -25.634 -5.546 1.00 0.00 N ATOM 962 CA CYS A 419 5.242 -26.559 -6.652 1.00 0.00 C ATOM 963 C CYS A 419 5.571 -27.976 -6.210 1.00 0.00 C ATOM 964 O CYS A 419 5.257 -28.945 -6.897 1.00 0.00 O ATOM 965 CB CYS A 419 6.373 -26.014 -7.461 1.00 0.00 C ATOM 966 SG CYS A 419 7.644 -25.290 -6.340 1.00 0.00 S ATOM 0 H CYS A 419 6.045 -25.149 -5.382 1.00 0.00 H new ATOM 0 HA CYS A 419 4.293 -26.635 -7.184 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.816 -26.806 -8.065 1.00 0.00 H new ATOM 0 HB3 CYS A 419 6.007 -25.254 -8.151 1.00 0.00 H new ATOM 0 HG CYS A 419 8.822 -25.720 -6.684 1.00 0.00 H new ATOM 971 N ARG A 420 6.227 -28.066 -5.068 1.00 0.00 N ATOM 972 CA ARG A 420 6.695 -29.313 -4.471 1.00 0.00 C ATOM 973 C ARG A 420 7.817 -29.960 -5.297 1.00 0.00 C ATOM 974 O ARG A 420 8.037 -31.167 -5.224 1.00 0.00 O ATOM 975 CB ARG A 420 5.542 -30.295 -4.165 1.00 0.00 C ATOM 976 CG ARG A 420 4.507 -29.726 -3.204 1.00 0.00 C ATOM 977 CD ARG A 420 3.438 -30.743 -2.830 1.00 0.00 C ATOM 978 NE ARG A 420 2.411 -30.138 -1.970 1.00 0.00 N ATOM 979 CZ ARG A 420 1.805 -30.722 -0.921 1.00 0.00 C ATOM 980 NH1 ARG A 420 2.129 -31.948 -0.533 1.00 0.00 N ATOM 981 NH2 ARG A 420 0.881 -30.051 -0.249 1.00 0.00 N ATOM 0 H ARG A 420 6.459 -27.246 -4.507 1.00 0.00 H new ATOM 0 HA ARG A 420 7.129 -29.052 -3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.050 -30.569 -5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 420 5.956 -31.210 -3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.007 -29.380 -2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.033 -28.856 -3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 420 2.974 -31.137 -3.734 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.898 -31.586 -2.315 1.00 0.00 H new ATOM 0 HE ARG A 420 2.131 -29.182 -2.190 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.851 -32.467 -1.033 1.00 0.00 H new ATOM 0 HH12 ARG A 420 1.657 -32.372 0.265 1.00 0.00 H new ATOM 0 HH21 ARG A 420 0.636 -29.101 -0.529 1.00 0.00 H new ATOM 0 HH22 ARG A 420 0.415 -30.484 0.548 1.00 0.00 H new ATOM 995 N CYS A 421 8.560 -29.136 -6.020 1.00 0.00 N ATOM 996 CA CYS A 421 9.679 -29.612 -6.815 1.00 0.00 C ATOM 997 C CYS A 421 10.985 -29.654 -5.984 1.00 0.00 C ATOM 998 O CYS A 421 11.034 -29.109 -4.878 1.00 0.00 O ATOM 999 CB CYS A 421 9.844 -28.720 -8.046 1.00 0.00 C ATOM 1000 SG CYS A 421 10.030 -26.930 -7.655 1.00 0.00 S ATOM 0 H CYS A 421 8.406 -28.129 -6.072 1.00 0.00 H new ATOM 0 HA CYS A 421 9.470 -30.632 -7.137 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.718 -29.051 -8.608 1.00 0.00 H new ATOM 0 HB3 CYS A 421 8.979 -28.851 -8.696 1.00 0.00 H new ATOM 0 HG CYS A 421 11.253 -26.559 -7.891 1.00 0.00 H new ATOM 1005 N GLU A 422 12.016 -30.252 -6.578 1.00 0.00 N ATOM 1006 CA GLU A 422 13.362 -30.515 -6.003 1.00 0.00 C ATOM 1007 C GLU A 422 13.905 -29.472 -5.023 1.00 0.00 C ATOM 1008 O GLU A 422 14.141 -28.312 -5.383 1.00 0.00 O ATOM 1009 CB GLU A 422 14.435 -30.670 -7.112 1.00 0.00 C ATOM 1010 CG GLU A 422 14.236 -31.807 -8.105 1.00 0.00 C ATOM 1011 CD GLU A 422 13.104 -31.551 -9.056 1.00 0.00 C ATOM 1012 OE1 GLU A 422 13.308 -30.865 -10.069 1.00 0.00 O ATOM 1013 OE2 GLU A 422 11.981 -31.985 -8.783 1.00 0.00 O ATOM 0 H GLU A 422 11.943 -30.593 -7.536 1.00 0.00 H new ATOM 0 HA GLU A 422 13.190 -31.435 -5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.484 -29.735 -7.671 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.404 -30.805 -6.631 1.00 0.00 H new ATOM 0 HG2 GLU A 422 15.155 -31.955 -8.672 1.00 0.00 H new ATOM 0 HG3 GLU A 422 14.046 -32.731 -7.560 1.00 0.00 H new ATOM 1020 N ILE A 423 14.133 -29.917 -3.803 1.00 0.00 N ATOM 1021 CA ILE A 423 14.891 -29.160 -2.827 1.00 0.00 C ATOM 1022 C ILE A 423 16.142 -29.969 -2.557 1.00 0.00 C ATOM 1023 O ILE A 423 16.108 -30.931 -1.786 1.00 0.00 O ATOM 1024 CB ILE A 423 14.178 -28.939 -1.451 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.850 -28.201 -1.597 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.100 -28.159 -0.504 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.153 -27.946 -0.266 1.00 0.00 C ATOM 0 H ILE A 423 13.797 -30.817 -3.460 1.00 0.00 H new ATOM 0 HA ILE A 423 15.056 -28.166 -3.244 1.00 0.00 H new ATOM 0 HB ILE A 423 13.962 -29.924 -1.037 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.025 -27.248 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.189 -28.781 -2.240 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.597 -28.009 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.020 -28.722 -0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.339 -27.191 -0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.216 -27.418 -0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.948 -28.897 0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.797 -27.340 0.372 1.00 0.00 H new ATOM 1039 N LYS A 424 17.210 -29.654 -3.220 1.00 0.00 N ATOM 1040 CA LYS A 424 18.431 -30.398 -3.022 1.00 0.00 C ATOM 1041 C LYS A 424 19.313 -29.624 -2.066 1.00 0.00 C ATOM 1042 O LYS A 424 19.964 -30.193 -1.194 1.00 0.00 O ATOM 1043 CB LYS A 424 19.150 -30.643 -4.359 1.00 0.00 C ATOM 1044 CG LYS A 424 18.270 -31.269 -5.457 1.00 0.00 C ATOM 1045 CD LYS A 424 17.703 -32.643 -5.096 1.00 0.00 C ATOM 1046 CE LYS A 424 18.776 -33.721 -5.000 1.00 0.00 C ATOM 1047 NZ LYS A 424 18.182 -35.046 -4.719 1.00 0.00 N ATOM 0 H LYS A 424 17.270 -28.895 -3.899 1.00 0.00 H new ATOM 0 HA LYS A 424 18.201 -31.376 -2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.543 -29.694 -4.724 1.00 0.00 H new ATOM 0 HB3 LYS A 424 20.005 -31.295 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 424 17.443 -30.593 -5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 424 18.857 -31.359 -6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 424 17.178 -32.575 -4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 424 16.968 -32.935 -5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 424 19.338 -33.762 -5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 424 19.484 -33.463 -4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 18.937 -35.759 -4.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 17.667 -35.011 -3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 17.525 -35.301 -5.483 1.00 0.00 H new ATOM 1061 N GLY A 425 19.276 -28.326 -2.198 1.00 0.00 N ATOM 1062 CA GLY A 425 20.032 -27.459 -1.346 1.00 0.00 C ATOM 1063 C GLY A 425 19.361 -26.125 -1.266 1.00 0.00 C ATOM 1064 O GLY A 425 18.346 -25.918 -1.929 1.00 0.00 O ATOM 0 H GLY A 425 18.719 -27.842 -2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.118 -27.895 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.045 -27.345 -1.732 1.00 0.00 H new ATOM 1068 N THR A 426 19.882 -25.238 -0.472 1.00 0.00 N ATOM 1069 CA THR A 426 19.340 -23.908 -0.338 1.00 0.00 C ATOM 1070 C THR A 426 20.468 -22.918 -0.170 1.00 0.00 C ATOM 1071 O THR A 426 21.572 -23.300 0.248 1.00 0.00 O ATOM 1072 CB THR A 426 18.385 -23.803 0.887 1.00 0.00 C ATOM 1073 OG1 THR A 426 18.978 -24.424 2.039 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.024 -24.426 0.610 1.00 0.00 C ATOM 0 H THR A 426 20.702 -25.413 0.108 1.00 0.00 H new ATOM 0 HA THR A 426 18.770 -23.685 -1.240 1.00 0.00 H new ATOM 0 HB THR A 426 18.231 -22.742 1.082 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.367 -24.349 2.802 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.393 -24.329 1.493 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.554 -23.915 -0.230 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.149 -25.481 0.368 1.00 0.00 H new ATOM 1082 N GLU A 427 20.230 -21.688 -0.541 1.00 0.00 N ATOM 1083 CA GLU A 427 21.164 -20.613 -0.296 1.00 0.00 C ATOM 1084 C GLU A 427 20.410 -19.391 0.167 1.00 0.00 C ATOM 1085 O GLU A 427 19.260 -19.197 -0.229 1.00 0.00 O ATOM 1086 CB GLU A 427 22.006 -20.253 -1.522 1.00 0.00 C ATOM 1087 CG GLU A 427 22.919 -21.352 -1.997 1.00 0.00 C ATOM 1088 CD GLU A 427 24.021 -20.823 -2.846 1.00 0.00 C ATOM 1089 OE1 GLU A 427 23.806 -20.571 -4.045 1.00 0.00 O ATOM 1090 OE2 GLU A 427 25.145 -20.629 -2.322 1.00 0.00 O ATOM 0 H GLU A 427 19.380 -21.399 -1.024 1.00 0.00 H new ATOM 0 HA GLU A 427 21.854 -20.962 0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.338 -19.975 -2.337 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.607 -19.374 -1.289 1.00 0.00 H new ATOM 0 HG2 GLU A 427 23.340 -21.873 -1.137 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.343 -22.085 -2.563 1.00 0.00 H new ATOM 1097 N PRO A 428 21.008 -18.577 1.034 1.00 0.00 N ATOM 1098 CA PRO A 428 20.384 -17.351 1.504 1.00 0.00 C ATOM 1099 C PRO A 428 20.386 -16.272 0.427 1.00 0.00 C ATOM 1100 O PRO A 428 21.294 -16.213 -0.412 1.00 0.00 O ATOM 1101 CB PRO A 428 21.258 -16.932 2.681 1.00 0.00 C ATOM 1102 CG PRO A 428 22.593 -17.518 2.394 1.00 0.00 C ATOM 1103 CD PRO A 428 22.333 -18.797 1.657 1.00 0.00 C ATOM 0 HA PRO A 428 19.338 -17.496 1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.313 -15.847 2.766 1.00 0.00 H new ATOM 0 HB3 PRO A 428 20.857 -17.305 3.623 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.197 -16.838 1.794 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.144 -17.704 3.316 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.101 -18.991 0.908 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.322 -19.653 2.331 1.00 0.00 H new