USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=20 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 164:sc= 1.3! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -1.29 K(o=-8.5,f=-12) USER MOD Set 1.3: A 416 CYS SG : rot 163:sc= -3.64! USER MOD Set 1.4: A 419 CYS SG : rot -176:sc= -4.86! USER MOD Set 2.1: A 381 CYS SG : rot -122:sc= -1.81! USER MOD Set 2.2: A 384 CYS SG : rot -133:sc= -4.22! USER MOD Set 2.3: A 387 ASN : amide:sc= 0 K(o=-12,f=-13) USER MOD Set 2.4: A 401 CYS SG : rot -56:sc= -3.24! USER MOD Set 2.5: A 404 CYS SG : rot 80:sc= -2.68! USER MOD Single : A 382 LYS NZ :NH3+ -161:sc= -0.0404 (180deg=-0.329) USER MOD Single : A 389 LYS NZ :NH3+ 155:sc= 1.16 (180deg=-0.0282!) USER MOD Single : A 392 LYS NZ :NH3+ -137:sc= 1.25 (180deg=0.964) USER MOD Single : A 400 MET CE :methyl 156:sc= -1.85 (180deg=-2.51) USER MOD Single : A 402 THR OG1 : rot 180:sc= -0.0923 USER MOD Single : A 403 SER OG : rot 180:sc= 0 USER MOD Single : A 406 THR OG1 : rot 73:sc= 1.06 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 411 SER OG : rot -46:sc= 0.335 USER MOD Single : A 414 GLN : amide:sc= 0.6 K(o=0.6,f=-3.5!) USER MOD Single : A 421 CYS SG : rot 180:sc= -0.0736 USER MOD Single : A 424 LYS NZ :NH3+ -179:sc= 1.14 (180deg=1.06) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.117 -9.960 -1.584 1.00 0.00 N ATOM 395 CA LEU A 380 8.303 -10.580 -0.577 1.00 0.00 C ATOM 396 C LEU A 380 8.169 -12.046 -0.861 1.00 0.00 C ATOM 397 O LEU A 380 8.187 -12.471 -2.016 1.00 0.00 O ATOM 398 CB LEU A 380 6.899 -9.948 -0.477 1.00 0.00 C ATOM 399 CG LEU A 380 6.801 -8.523 0.085 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.358 -8.061 0.067 1.00 0.00 C ATOM 401 CD2 LEU A 380 7.340 -8.465 1.510 1.00 0.00 C ATOM 0 HA LEU A 380 8.803 -10.422 0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.459 -9.947 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.281 -10.597 0.143 1.00 0.00 H new ATOM 0 HG LEU A 380 7.403 -7.864 -0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.295 -7.049 0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 380 4.986 -8.070 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 380 4.754 -8.731 0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 380 7.261 -7.446 1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 380 6.760 -9.134 2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 380 8.385 -8.774 1.516 1.00 0.00 H new ATOM 413 N CYS A 381 8.101 -12.804 0.187 1.00 0.00 N ATOM 414 CA CYS A 381 7.821 -14.195 0.138 1.00 0.00 C ATOM 415 C CYS A 381 6.353 -14.324 -0.181 1.00 0.00 C ATOM 416 O CYS A 381 5.516 -13.940 0.625 1.00 0.00 O ATOM 417 CB CYS A 381 8.144 -14.785 1.515 1.00 0.00 C ATOM 418 SG CYS A 381 7.556 -16.504 1.873 1.00 0.00 S ATOM 0 H CYS A 381 8.245 -12.453 1.134 1.00 0.00 H new ATOM 0 HA CYS A 381 8.409 -14.724 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.226 -14.767 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.723 -14.122 2.271 1.00 0.00 H new ATOM 0 HG CYS A 381 6.787 -16.490 2.921 1.00 0.00 H new ATOM 423 N LYS A 382 6.046 -14.847 -1.336 1.00 0.00 N ATOM 424 CA LYS A 382 4.682 -14.910 -1.835 1.00 0.00 C ATOM 425 C LYS A 382 3.763 -15.805 -0.963 1.00 0.00 C ATOM 426 O LYS A 382 2.534 -15.720 -1.043 1.00 0.00 O ATOM 427 CB LYS A 382 4.705 -15.349 -3.312 1.00 0.00 C ATOM 428 CG LYS A 382 3.373 -15.282 -4.040 1.00 0.00 C ATOM 429 CD LYS A 382 2.775 -13.885 -3.958 1.00 0.00 C ATOM 430 CE LYS A 382 1.571 -13.742 -4.854 1.00 0.00 C ATOM 431 NZ LYS A 382 1.943 -13.823 -6.277 1.00 0.00 N ATOM 0 H LYS A 382 6.736 -15.248 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 382 4.243 -13.914 -1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.422 -14.725 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.074 -16.373 -3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.511 -15.561 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 382 2.681 -16.004 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 382 2.490 -13.671 -2.928 1.00 0.00 H new ATOM 0 HD3 LYS A 382 3.528 -13.149 -4.240 1.00 0.00 H new ATOM 0 HE2 LYS A 382 0.848 -14.524 -4.621 1.00 0.00 H new ATOM 0 HE3 LYS A 382 1.082 -12.787 -4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 1.185 -13.411 -6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 2.826 -13.296 -6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 2.081 -14.819 -6.544 1.00 0.00 H new ATOM 445 N ILE A 383 4.361 -16.617 -0.113 1.00 0.00 N ATOM 446 CA ILE A 383 3.600 -17.500 0.767 1.00 0.00 C ATOM 447 C ILE A 383 2.913 -16.676 1.870 1.00 0.00 C ATOM 448 O ILE A 383 1.706 -16.804 2.115 1.00 0.00 O ATOM 449 CB ILE A 383 4.522 -18.551 1.452 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.405 -19.236 0.418 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.681 -19.598 2.178 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.397 -20.219 0.996 1.00 0.00 C ATOM 0 H ILE A 383 5.373 -16.688 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 383 2.861 -18.015 0.153 1.00 0.00 H new ATOM 0 HB ILE A 383 5.154 -18.034 2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.769 -19.758 -0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.950 -18.474 -0.139 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.338 -20.327 2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.070 -19.111 2.938 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.034 -20.105 1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.984 -20.660 0.190 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.062 -19.701 1.688 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.862 -21.006 1.528 1.00 0.00 H new ATOM 464 N CYS A 384 3.677 -15.802 2.484 1.00 0.00 N ATOM 465 CA CYS A 384 3.217 -15.049 3.623 1.00 0.00 C ATOM 466 C CYS A 384 2.926 -13.583 3.284 1.00 0.00 C ATOM 467 O CYS A 384 2.041 -12.964 3.895 1.00 0.00 O ATOM 468 CB CYS A 384 4.273 -15.174 4.720 1.00 0.00 C ATOM 469 SG CYS A 384 6.003 -15.105 4.071 1.00 0.00 S ATOM 0 H CYS A 384 4.636 -15.594 2.206 1.00 0.00 H new ATOM 0 HA CYS A 384 2.265 -15.457 3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.131 -14.373 5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.127 -16.115 5.251 1.00 0.00 H new ATOM 0 HG CYS A 384 6.705 -16.061 4.604 1.00 0.00 H new ATOM 474 N ALA A 385 3.683 -13.042 2.316 1.00 0.00 N ATOM 475 CA ALA A 385 3.611 -11.638 1.864 1.00 0.00 C ATOM 476 C ALA A 385 4.015 -10.678 2.990 1.00 0.00 C ATOM 477 O ALA A 385 3.766 -9.470 2.936 1.00 0.00 O ATOM 478 CB ALA A 385 2.228 -11.305 1.295 1.00 0.00 C ATOM 0 H ALA A 385 4.384 -13.583 1.810 1.00 0.00 H new ATOM 0 HA ALA A 385 4.327 -11.508 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 385 2.209 -10.264 0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 385 2.019 -11.953 0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.471 -11.460 2.064 1.00 0.00 H new ATOM 484 N GLU A 386 4.697 -11.226 3.972 1.00 0.00 N ATOM 485 CA GLU A 386 5.099 -10.483 5.144 1.00 0.00 C ATOM 486 C GLU A 386 6.614 -10.356 5.198 1.00 0.00 C ATOM 487 O GLU A 386 7.155 -9.281 5.443 1.00 0.00 O ATOM 488 CB GLU A 386 4.571 -11.189 6.394 1.00 0.00 C ATOM 489 CG GLU A 386 4.876 -10.485 7.704 1.00 0.00 C ATOM 490 CD GLU A 386 4.219 -11.152 8.881 1.00 0.00 C ATOM 491 OE1 GLU A 386 4.729 -12.168 9.378 1.00 0.00 O ATOM 492 OE2 GLU A 386 3.160 -10.683 9.322 1.00 0.00 O ATOM 0 H GLU A 386 4.989 -12.203 3.979 1.00 0.00 H new ATOM 0 HA GLU A 386 4.680 -9.478 5.097 1.00 0.00 H new ATOM 0 HB2 GLU A 386 3.491 -11.300 6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 386 4.993 -12.193 6.432 1.00 0.00 H new ATOM 0 HG2 GLU A 386 5.955 -10.462 7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 386 4.541 -9.450 7.643 1.00 0.00 H new ATOM 499 N ASN A 387 7.289 -11.450 4.991 1.00 0.00 N ATOM 500 CA ASN A 387 8.749 -11.457 4.995 1.00 0.00 C ATOM 501 C ASN A 387 9.283 -11.393 3.591 1.00 0.00 C ATOM 502 O ASN A 387 8.577 -11.739 2.641 1.00 0.00 O ATOM 503 CB ASN A 387 9.301 -12.712 5.679 1.00 0.00 C ATOM 504 CG ASN A 387 9.097 -12.738 7.174 1.00 0.00 C ATOM 505 OD1 ASN A 387 9.092 -11.694 7.837 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.927 -13.911 7.713 1.00 0.00 N ATOM 0 H ASN A 387 6.862 -12.360 4.815 1.00 0.00 H new ATOM 0 HA ASN A 387 9.073 -10.578 5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.825 -13.590 5.243 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.367 -12.789 5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.783 -13.994 8.719 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.938 -14.747 7.129 1.00 0.00 H new ATOM 513 N ASP A 388 10.510 -10.938 3.458 1.00 0.00 N ATOM 514 CA ASP A 388 11.212 -10.904 2.169 1.00 0.00 C ATOM 515 C ASP A 388 11.727 -12.290 1.837 1.00 0.00 C ATOM 516 O ASP A 388 12.008 -13.079 2.749 1.00 0.00 O ATOM 517 CB ASP A 388 12.380 -9.881 2.200 1.00 0.00 C ATOM 518 CG ASP A 388 13.315 -9.988 0.995 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.834 -10.021 -0.140 1.00 0.00 O ATOM 520 OD2 ASP A 388 14.550 -10.092 1.172 1.00 0.00 O ATOM 0 H ASP A 388 11.061 -10.577 4.237 1.00 0.00 H new ATOM 0 HA ASP A 388 10.513 -10.586 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 388 11.968 -8.873 2.242 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.958 -10.028 3.113 1.00 0.00 H new ATOM 525 N LYS A 389 11.800 -12.610 0.549 1.00 0.00 N ATOM 526 CA LYS A 389 12.327 -13.886 0.126 1.00 0.00 C ATOM 527 C LYS A 389 13.829 -13.926 0.495 1.00 0.00 C ATOM 528 O LYS A 389 14.651 -13.189 -0.068 1.00 0.00 O ATOM 529 CB LYS A 389 12.073 -14.184 -1.403 1.00 0.00 C ATOM 530 CG LYS A 389 12.912 -13.387 -2.419 1.00 0.00 C ATOM 531 CD LYS A 389 12.517 -11.939 -2.554 1.00 0.00 C ATOM 532 CE LYS A 389 13.729 -11.100 -2.925 1.00 0.00 C ATOM 533 NZ LYS A 389 14.650 -10.983 -1.767 1.00 0.00 N ATOM 0 H LYS A 389 11.500 -12.000 -0.212 1.00 0.00 H new ATOM 0 HA LYS A 389 11.797 -14.683 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 389 12.251 -15.246 -1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 389 11.020 -13.999 -1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 389 13.961 -13.439 -2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 389 12.830 -13.866 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 389 11.745 -11.834 -3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 389 12.090 -11.581 -1.617 1.00 0.00 H new ATOM 0 HE2 LYS A 389 14.250 -11.554 -3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 389 13.409 -10.108 -3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 15.615 -10.800 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 14.344 -10.198 -1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 14.637 -11.869 -1.222 1.00 0.00 H new ATOM 547 N ASP A 390 14.158 -14.734 1.461 1.00 0.00 N ATOM 548 CA ASP A 390 15.505 -14.747 2.010 1.00 0.00 C ATOM 549 C ASP A 390 16.281 -15.978 1.576 1.00 0.00 C ATOM 550 O ASP A 390 17.502 -15.927 1.401 1.00 0.00 O ATOM 551 CB ASP A 390 15.437 -14.669 3.545 1.00 0.00 C ATOM 552 CG ASP A 390 16.793 -14.526 4.206 1.00 0.00 C ATOM 553 OD1 ASP A 390 17.479 -13.525 3.956 1.00 0.00 O ATOM 554 OD2 ASP A 390 17.172 -15.362 5.047 1.00 0.00 O ATOM 0 H ASP A 390 13.517 -15.399 1.894 1.00 0.00 H new ATOM 0 HA ASP A 390 16.036 -13.878 1.623 1.00 0.00 H new ATOM 0 HB2 ASP A 390 14.812 -13.823 3.830 1.00 0.00 H new ATOM 0 HB3 ASP A 390 14.950 -15.567 3.925 1.00 0.00 H new ATOM 559 N VAL A 391 15.574 -17.055 1.337 1.00 0.00 N ATOM 560 CA VAL A 391 16.202 -18.307 1.019 1.00 0.00 C ATOM 561 C VAL A 391 15.837 -18.753 -0.409 1.00 0.00 C ATOM 562 O VAL A 391 14.700 -18.533 -0.881 1.00 0.00 O ATOM 563 CB VAL A 391 15.824 -19.400 2.074 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.345 -19.757 2.036 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.686 -20.633 1.941 1.00 0.00 C ATOM 0 H VAL A 391 14.555 -17.086 1.358 1.00 0.00 H new ATOM 0 HA VAL A 391 17.283 -18.170 1.057 1.00 0.00 H new ATOM 0 HB VAL A 391 16.022 -18.962 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 391 14.135 -20.519 2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.751 -18.868 2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 391 14.088 -20.140 1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.391 -21.366 2.692 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.559 -21.060 0.946 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.732 -20.364 2.089 1.00 0.00 H new ATOM 575 N LYS A 392 16.804 -19.305 -1.092 1.00 0.00 N ATOM 576 CA LYS A 392 16.637 -19.796 -2.431 1.00 0.00 C ATOM 577 C LYS A 392 16.817 -21.300 -2.451 1.00 0.00 C ATOM 578 O LYS A 392 17.851 -21.826 -2.016 1.00 0.00 O ATOM 579 CB LYS A 392 17.630 -19.090 -3.362 1.00 0.00 C ATOM 580 CG LYS A 392 17.597 -19.504 -4.827 1.00 0.00 C ATOM 581 CD LYS A 392 18.333 -18.462 -5.658 1.00 0.00 C ATOM 582 CE LYS A 392 18.434 -18.821 -7.133 1.00 0.00 C ATOM 583 NZ LYS A 392 19.348 -19.951 -7.381 1.00 0.00 N ATOM 0 H LYS A 392 17.748 -19.428 -0.725 1.00 0.00 H new ATOM 0 HA LYS A 392 15.630 -19.579 -2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.447 -18.017 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.637 -19.262 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.063 -20.481 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.566 -19.597 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 392 17.822 -17.504 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.337 -18.331 -5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.443 -19.071 -7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 392 18.778 -17.951 -7.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 19.939 -19.744 -8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 19.957 -20.094 -6.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 18.794 -20.813 -7.557 1.00 0.00 H new ATOM 597 N ILE A 393 15.798 -21.972 -2.899 1.00 0.00 N ATOM 598 CA ILE A 393 15.775 -23.407 -2.994 1.00 0.00 C ATOM 599 C ILE A 393 16.394 -23.857 -4.311 1.00 0.00 C ATOM 600 O ILE A 393 15.879 -23.548 -5.386 1.00 0.00 O ATOM 601 CB ILE A 393 14.317 -23.979 -2.904 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.673 -23.762 -1.520 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.266 -25.447 -3.278 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.214 -22.356 -1.223 1.00 0.00 C ATOM 0 H ILE A 393 14.936 -21.529 -3.217 1.00 0.00 H new ATOM 0 HA ILE A 393 16.351 -23.791 -2.152 1.00 0.00 H new ATOM 0 HB ILE A 393 13.733 -23.413 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.817 -24.430 -1.430 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.391 -24.059 -0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.240 -25.806 -3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.622 -25.575 -4.300 1.00 0.00 H new ATOM 0 HG23 ILE A 393 14.900 -26.018 -2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.778 -22.319 -0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.065 -21.677 -1.272 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.467 -22.055 -1.957 1.00 0.00 H new ATOM 616 N GLU A 394 17.466 -24.574 -4.220 1.00 0.00 N ATOM 617 CA GLU A 394 18.129 -25.135 -5.367 1.00 0.00 C ATOM 618 C GLU A 394 17.741 -26.592 -5.520 1.00 0.00 C ATOM 619 O GLU A 394 17.482 -27.268 -4.526 1.00 0.00 O ATOM 620 CB GLU A 394 19.645 -24.990 -5.251 1.00 0.00 C ATOM 621 CG GLU A 394 20.136 -23.597 -5.557 1.00 0.00 C ATOM 622 CD GLU A 394 19.791 -23.203 -6.975 1.00 0.00 C ATOM 623 OE1 GLU A 394 20.526 -23.586 -7.913 1.00 0.00 O ATOM 624 OE2 GLU A 394 18.780 -22.507 -7.189 1.00 0.00 O ATOM 0 H GLU A 394 17.919 -24.794 -3.333 1.00 0.00 H new ATOM 0 HA GLU A 394 17.812 -24.587 -6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 394 19.953 -25.263 -4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.124 -25.694 -5.932 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.690 -22.888 -4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.215 -23.548 -5.414 1.00 0.00 H new ATOM 631 N PRO A 395 17.676 -27.110 -6.750 1.00 0.00 N ATOM 632 CA PRO A 395 17.982 -26.367 -7.970 1.00 0.00 C ATOM 633 C PRO A 395 16.717 -25.815 -8.627 1.00 0.00 C ATOM 634 O PRO A 395 16.717 -25.442 -9.796 1.00 0.00 O ATOM 635 CB PRO A 395 18.587 -27.464 -8.835 1.00 0.00 C ATOM 636 CG PRO A 395 17.811 -28.693 -8.471 1.00 0.00 C ATOM 637 CD PRO A 395 17.313 -28.496 -7.058 1.00 0.00 C ATOM 0 HA PRO A 395 18.621 -25.499 -7.807 1.00 0.00 H new ATOM 0 HB2 PRO A 395 18.491 -27.233 -9.896 1.00 0.00 H new ATOM 0 HB3 PRO A 395 19.650 -27.590 -8.631 1.00 0.00 H new ATOM 0 HG2 PRO A 395 16.977 -28.840 -9.157 1.00 0.00 H new ATOM 0 HG3 PRO A 395 18.440 -29.581 -8.538 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.237 -28.653 -6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 395 17.783 -29.196 -6.367 1.00 0.00 H new ATOM 645 N CYS A 396 15.645 -25.777 -7.859 1.00 0.00 N ATOM 646 CA CYS A 396 14.367 -25.330 -8.342 1.00 0.00 C ATOM 647 C CYS A 396 14.424 -23.825 -8.698 1.00 0.00 C ATOM 648 O CYS A 396 13.820 -23.381 -9.682 1.00 0.00 O ATOM 649 CB CYS A 396 13.301 -25.620 -7.271 1.00 0.00 C ATOM 650 SG CYS A 396 11.547 -25.385 -7.790 1.00 0.00 S ATOM 0 H CYS A 396 15.644 -26.058 -6.879 1.00 0.00 H new ATOM 0 HA CYS A 396 14.102 -25.867 -9.253 1.00 0.00 H new ATOM 0 HB2 CYS A 396 13.424 -26.649 -6.934 1.00 0.00 H new ATOM 0 HB3 CYS A 396 13.494 -24.978 -6.412 1.00 0.00 H new ATOM 0 HG CYS A 396 10.760 -25.978 -6.942 1.00 0.00 H new ATOM 655 N GLY A 397 15.173 -23.066 -7.920 1.00 0.00 N ATOM 656 CA GLY A 397 15.310 -21.650 -8.160 1.00 0.00 C ATOM 657 C GLY A 397 14.188 -20.878 -7.525 1.00 0.00 C ATOM 658 O GLY A 397 13.872 -19.765 -7.932 1.00 0.00 O ATOM 0 H GLY A 397 15.696 -23.412 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.264 -21.302 -7.763 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.323 -21.460 -9.233 1.00 0.00 H new ATOM 662 N HIS A 398 13.588 -21.457 -6.512 1.00 0.00 N ATOM 663 CA HIS A 398 12.461 -20.829 -5.868 1.00 0.00 C ATOM 664 C HIS A 398 12.871 -19.979 -4.711 1.00 0.00 C ATOM 665 O HIS A 398 13.804 -20.313 -3.983 1.00 0.00 O ATOM 666 CB HIS A 398 11.339 -21.821 -5.541 1.00 0.00 C ATOM 667 CG HIS A 398 10.528 -22.175 -6.759 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.351 -22.917 -6.741 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.713 -21.807 -8.056 1.00 0.00 C ATOM 670 CE1 HIS A 398 8.885 -22.957 -8.016 1.00 0.00 C ATOM 671 NE2 HIS A 398 9.675 -22.306 -8.832 1.00 0.00 N ATOM 0 H HIS A 398 13.860 -22.358 -6.118 1.00 0.00 H new ATOM 0 HA HIS A 398 12.027 -20.141 -6.594 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.769 -22.728 -5.115 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.685 -21.392 -4.782 1.00 0.00 H new ATOM 0 HD1 HIS A 398 8.920 -23.349 -5.924 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.540 -21.218 -8.425 1.00 0.00 H new ATOM 0 HE1 HIS A 398 7.979 -23.461 -8.318 1.00 0.00 H new ATOM 679 N LEU A 399 12.174 -18.888 -4.553 1.00 0.00 N ATOM 680 CA LEU A 399 12.542 -17.857 -3.624 1.00 0.00 C ATOM 681 C LEU A 399 11.438 -17.690 -2.600 1.00 0.00 C ATOM 682 O LEU A 399 10.270 -17.544 -2.977 1.00 0.00 O ATOM 683 CB LEU A 399 12.687 -16.544 -4.403 1.00 0.00 C ATOM 684 CG LEU A 399 13.511 -16.600 -5.701 1.00 0.00 C ATOM 685 CD1 LEU A 399 13.411 -15.292 -6.454 1.00 0.00 C ATOM 686 CD2 LEU A 399 14.962 -16.930 -5.420 1.00 0.00 C ATOM 0 H LEU A 399 11.321 -18.688 -5.075 1.00 0.00 H new ATOM 0 HA LEU A 399 13.474 -18.117 -3.122 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.689 -16.182 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.141 -15.805 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 399 13.096 -17.396 -6.320 1.00 0.00 H new ATOM 0 HD11 LEU A 399 14.001 -15.353 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 399 12.369 -15.096 -6.707 1.00 0.00 H new ATOM 0 HD13 LEU A 399 13.791 -14.483 -5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.516 -16.962 -6.358 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.390 -16.166 -4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 399 15.026 -17.901 -4.928 1.00 0.00 H new ATOM 698 N MET A 400 11.786 -17.701 -1.333 1.00 0.00 N ATOM 699 CA MET A 400 10.809 -17.537 -0.256 1.00 0.00 C ATOM 700 C MET A 400 11.541 -17.235 1.030 1.00 0.00 C ATOM 701 O MET A 400 12.761 -17.134 1.028 1.00 0.00 O ATOM 702 CB MET A 400 9.956 -18.805 -0.120 1.00 0.00 C ATOM 703 CG MET A 400 10.753 -20.050 0.220 1.00 0.00 C ATOM 704 SD MET A 400 9.825 -21.566 -0.060 1.00 0.00 S ATOM 705 CE MET A 400 9.599 -21.481 -1.839 1.00 0.00 C ATOM 0 H MET A 400 12.746 -17.823 -1.011 1.00 0.00 H new ATOM 0 HA MET A 400 10.140 -16.708 -0.485 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.205 -18.644 0.653 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.421 -18.973 -1.055 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.663 -20.069 -0.380 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.061 -20.005 1.265 1.00 0.00 H new ATOM 0 HE1 MET A 400 9.440 -22.484 -2.234 1.00 0.00 H new ATOM 0 HE2 MET A 400 8.732 -20.860 -2.066 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.487 -21.046 -2.298 1.00 0.00 H new ATOM 715 N CYS A 401 10.835 -17.048 2.105 1.00 0.00 N ATOM 716 CA CYS A 401 11.490 -16.804 3.360 1.00 0.00 C ATOM 717 C CYS A 401 11.628 -18.104 4.131 1.00 0.00 C ATOM 718 O CYS A 401 10.745 -18.983 4.054 1.00 0.00 O ATOM 719 CB CYS A 401 10.756 -15.725 4.166 1.00 0.00 C ATOM 720 SG CYS A 401 8.978 -16.052 4.462 1.00 0.00 S ATOM 0 H CYS A 401 9.816 -17.059 2.142 1.00 0.00 H new ATOM 0 HA CYS A 401 12.492 -16.420 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.254 -15.611 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.852 -14.774 3.643 1.00 0.00 H new ATOM 0 HG CYS A 401 8.373 -16.225 3.324 1.00 0.00 H new ATOM 725 N THR A 402 12.728 -18.244 4.830 1.00 0.00 N ATOM 726 CA THR A 402 13.040 -19.410 5.604 1.00 0.00 C ATOM 727 C THR A 402 11.949 -19.699 6.654 1.00 0.00 C ATOM 728 O THR A 402 11.664 -20.840 6.940 1.00 0.00 O ATOM 729 CB THR A 402 14.387 -19.176 6.260 1.00 0.00 C ATOM 730 OG1 THR A 402 15.193 -18.496 5.286 1.00 0.00 O ATOM 731 CG2 THR A 402 15.057 -20.501 6.610 1.00 0.00 C ATOM 0 H THR A 402 13.450 -17.525 4.874 1.00 0.00 H new ATOM 0 HA THR A 402 13.082 -20.287 4.958 1.00 0.00 H new ATOM 0 HB THR A 402 14.270 -18.603 7.180 1.00 0.00 H new ATOM 0 HG1 THR A 402 16.080 -18.318 5.662 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.022 -20.308 7.079 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.423 -21.058 7.300 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.206 -21.085 5.702 1.00 0.00 H new ATOM 739 N SER A 403 11.303 -18.653 7.151 1.00 0.00 N ATOM 740 CA SER A 403 10.222 -18.773 8.119 1.00 0.00 C ATOM 741 C SER A 403 9.083 -19.675 7.586 1.00 0.00 C ATOM 742 O SER A 403 8.469 -20.439 8.346 1.00 0.00 O ATOM 743 CB SER A 403 9.708 -17.379 8.445 1.00 0.00 C ATOM 744 OG SER A 403 10.784 -16.556 8.883 1.00 0.00 O ATOM 0 H SER A 403 11.516 -17.690 6.891 1.00 0.00 H new ATOM 0 HA SER A 403 10.600 -19.247 9.025 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.238 -16.940 7.565 1.00 0.00 H new ATOM 0 HB3 SER A 403 8.943 -17.436 9.220 1.00 0.00 H new ATOM 0 HG SER A 403 10.447 -15.659 9.090 1.00 0.00 H new ATOM 750 N CYS A 404 8.831 -19.600 6.291 1.00 0.00 N ATOM 751 CA CYS A 404 7.849 -20.455 5.667 1.00 0.00 C ATOM 752 C CYS A 404 8.481 -21.824 5.390 1.00 0.00 C ATOM 753 O CYS A 404 7.915 -22.871 5.724 1.00 0.00 O ATOM 754 CB CYS A 404 7.387 -19.841 4.339 1.00 0.00 C ATOM 755 SG CYS A 404 6.755 -18.113 4.436 1.00 0.00 S ATOM 0 H CYS A 404 9.296 -18.953 5.654 1.00 0.00 H new ATOM 0 HA CYS A 404 6.992 -20.563 6.332 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.222 -19.864 3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.603 -20.472 3.921 1.00 0.00 H new ATOM 0 HG CYS A 404 7.757 -17.286 4.467 1.00 0.00 H new ATOM 760 N LEU A 405 9.688 -21.790 4.830 1.00 0.00 N ATOM 761 CA LEU A 405 10.391 -22.991 4.396 1.00 0.00 C ATOM 762 C LEU A 405 10.652 -23.977 5.544 1.00 0.00 C ATOM 763 O LEU A 405 10.433 -25.178 5.382 1.00 0.00 O ATOM 764 CB LEU A 405 11.703 -22.632 3.704 1.00 0.00 C ATOM 765 CG LEU A 405 12.483 -23.808 3.113 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.697 -24.483 1.996 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.838 -23.356 2.621 1.00 0.00 C ATOM 0 H LEU A 405 10.205 -20.927 4.665 1.00 0.00 H new ATOM 0 HA LEU A 405 9.734 -23.492 3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.489 -21.923 2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.343 -22.119 4.422 1.00 0.00 H new ATOM 0 HG LEU A 405 12.634 -24.543 3.904 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.276 -25.315 1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.752 -24.856 2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.500 -23.762 1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.376 -24.207 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.710 -22.595 1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.406 -22.939 3.452 1.00 0.00 H new ATOM 779 N THR A 406 11.106 -23.474 6.697 1.00 0.00 N ATOM 780 CA THR A 406 11.383 -24.321 7.848 1.00 0.00 C ATOM 781 C THR A 406 10.119 -25.074 8.243 1.00 0.00 C ATOM 782 O THR A 406 10.143 -26.276 8.361 1.00 0.00 O ATOM 783 CB THR A 406 11.888 -23.503 9.059 1.00 0.00 C ATOM 784 OG1 THR A 406 12.940 -22.614 8.643 1.00 0.00 O ATOM 785 CG2 THR A 406 12.443 -24.426 10.139 1.00 0.00 C ATOM 0 H THR A 406 11.288 -22.482 6.852 1.00 0.00 H new ATOM 0 HA THR A 406 12.169 -25.020 7.563 1.00 0.00 H new ATOM 0 HB THR A 406 11.046 -22.937 9.458 1.00 0.00 H new ATOM 0 HG1 THR A 406 12.559 -21.879 8.119 1.00 0.00 H new ATOM 0 HG21 THR A 406 12.793 -23.830 10.982 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.660 -25.105 10.475 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.274 -25.003 9.733 1.00 0.00 H new ATOM 793 N SER A 407 9.002 -24.349 8.340 1.00 0.00 N ATOM 794 CA SER A 407 7.714 -24.926 8.718 1.00 0.00 C ATOM 795 C SER A 407 7.313 -26.029 7.739 1.00 0.00 C ATOM 796 O SER A 407 6.778 -27.079 8.134 1.00 0.00 O ATOM 797 CB SER A 407 6.643 -23.824 8.745 1.00 0.00 C ATOM 798 OG SER A 407 5.368 -24.330 9.116 1.00 0.00 O ATOM 0 H SER A 407 8.967 -23.346 8.158 1.00 0.00 H new ATOM 0 HA SER A 407 7.802 -25.366 9.712 1.00 0.00 H new ATOM 0 HB2 SER A 407 6.942 -23.045 9.446 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.576 -23.359 7.761 1.00 0.00 H new ATOM 0 HG SER A 407 4.715 -23.599 9.123 1.00 0.00 H new ATOM 804 N TRP A 408 7.602 -25.799 6.476 1.00 0.00 N ATOM 805 CA TRP A 408 7.295 -26.741 5.442 1.00 0.00 C ATOM 806 C TRP A 408 8.183 -27.983 5.561 1.00 0.00 C ATOM 807 O TRP A 408 7.695 -29.099 5.495 1.00 0.00 O ATOM 808 CB TRP A 408 7.419 -26.069 4.071 1.00 0.00 C ATOM 809 CG TRP A 408 7.118 -26.966 2.916 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.984 -27.361 1.953 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.866 -27.597 2.613 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.355 -28.180 1.063 1.00 0.00 N ATOM 813 CE2 TRP A 408 6.058 -28.347 1.441 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.602 -27.597 3.213 1.00 0.00 C ATOM 815 CZ2 TRP A 408 5.042 -29.089 0.855 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.595 -28.336 2.632 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.821 -29.073 1.465 1.00 0.00 C ATOM 0 H TRP A 408 8.058 -24.949 6.145 1.00 0.00 H new ATOM 0 HA TRP A 408 6.264 -27.077 5.554 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.744 -25.214 4.037 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.432 -25.681 3.960 1.00 0.00 H new ATOM 0 HD1 TRP A 408 9.022 -27.070 1.898 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.789 -28.602 0.242 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.420 -27.029 4.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.211 -29.657 -0.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.615 -28.346 3.085 1.00 0.00 H new ATOM 0 HH2 TRP A 408 3.010 -29.643 1.036 1.00 0.00 H new ATOM 828 N GLN A 409 9.470 -27.783 5.794 1.00 0.00 N ATOM 829 CA GLN A 409 10.399 -28.899 5.950 1.00 0.00 C ATOM 830 C GLN A 409 10.168 -29.648 7.260 1.00 0.00 C ATOM 831 O GLN A 409 10.406 -30.852 7.347 1.00 0.00 O ATOM 832 CB GLN A 409 11.847 -28.459 5.821 1.00 0.00 C ATOM 833 CG GLN A 409 12.199 -27.899 4.456 1.00 0.00 C ATOM 834 CD GLN A 409 13.668 -27.614 4.330 1.00 0.00 C ATOM 835 OE1 GLN A 409 14.134 -26.517 4.640 1.00 0.00 O ATOM 836 NE2 GLN A 409 14.412 -28.591 3.883 1.00 0.00 N ATOM 0 H GLN A 409 9.898 -26.861 5.880 1.00 0.00 H new ATOM 0 HA GLN A 409 10.195 -29.590 5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 409 12.056 -27.703 6.578 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.495 -29.309 6.032 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.899 -28.608 3.684 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.635 -26.982 4.283 1.00 0.00 H new ATOM 0 HE21 GLN A 409 13.986 -29.485 3.637 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.418 -28.460 3.780 1.00 0.00 H new ATOM 845 N GLU A 410 9.677 -28.943 8.265 1.00 0.00 N ATOM 846 CA GLU A 410 9.309 -29.549 9.543 1.00 0.00 C ATOM 847 C GLU A 410 8.049 -30.399 9.386 1.00 0.00 C ATOM 848 O GLU A 410 7.763 -31.268 10.212 1.00 0.00 O ATOM 849 CB GLU A 410 9.111 -28.479 10.619 1.00 0.00 C ATOM 850 CG GLU A 410 10.379 -27.758 11.003 1.00 0.00 C ATOM 851 CD GLU A 410 10.153 -26.732 12.075 1.00 0.00 C ATOM 852 OE1 GLU A 410 9.652 -25.636 11.784 1.00 0.00 O ATOM 853 OE2 GLU A 410 10.482 -27.004 13.249 1.00 0.00 O ATOM 0 H GLU A 410 9.521 -27.936 8.223 1.00 0.00 H new ATOM 0 HA GLU A 410 10.125 -30.197 9.862 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.383 -27.750 10.263 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.686 -28.945 11.508 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.116 -28.483 11.348 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.798 -27.272 10.122 1.00 0.00 H new ATOM 860 N SER A 411 7.325 -30.144 8.312 1.00 0.00 N ATOM 861 CA SER A 411 6.144 -30.889 7.937 1.00 0.00 C ATOM 862 C SER A 411 6.545 -31.868 6.821 1.00 0.00 C ATOM 863 O SER A 411 5.691 -32.443 6.142 1.00 0.00 O ATOM 864 CB SER A 411 5.067 -29.894 7.427 1.00 0.00 C ATOM 865 OG SER A 411 3.821 -30.531 7.135 1.00 0.00 O ATOM 0 H SER A 411 7.551 -29.392 7.661 1.00 0.00 H new ATOM 0 HA SER A 411 5.736 -31.442 8.783 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.908 -29.121 8.179 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.434 -29.396 6.530 1.00 0.00 H new ATOM 0 HG SER A 411 3.984 -31.346 6.615 1.00 0.00 H new ATOM 871 N GLU A 412 7.866 -32.054 6.689 1.00 0.00 N ATOM 872 CA GLU A 412 8.521 -32.846 5.654 1.00 0.00 C ATOM 873 C GLU A 412 8.425 -32.129 4.320 1.00 0.00 C ATOM 874 O GLU A 412 7.395 -32.188 3.635 1.00 0.00 O ATOM 875 CB GLU A 412 8.024 -34.295 5.563 1.00 0.00 C ATOM 876 CG GLU A 412 8.108 -35.060 6.866 1.00 0.00 C ATOM 877 CD GLU A 412 8.040 -36.540 6.658 1.00 0.00 C ATOM 878 OE1 GLU A 412 6.976 -37.068 6.304 1.00 0.00 O ATOM 879 OE2 GLU A 412 9.071 -37.215 6.859 1.00 0.00 O ATOM 0 H GLU A 412 8.533 -31.633 7.335 1.00 0.00 H new ATOM 0 HA GLU A 412 9.569 -32.935 5.941 1.00 0.00 H new ATOM 0 HB2 GLU A 412 6.989 -34.292 5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 412 8.607 -34.821 4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 412 9.039 -34.809 7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.294 -34.749 7.521 1.00 0.00 H new ATOM 886 N GLY A 413 9.499 -31.451 3.971 1.00 0.00 N ATOM 887 CA GLY A 413 9.511 -30.603 2.805 1.00 0.00 C ATOM 888 C GLY A 413 9.572 -31.357 1.509 1.00 0.00 C ATOM 889 O GLY A 413 10.662 -31.602 0.978 1.00 0.00 O ATOM 0 H GLY A 413 10.380 -31.474 4.485 1.00 0.00 H new ATOM 0 HA2 GLY A 413 8.616 -29.980 2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 413 10.367 -29.931 2.864 1.00 0.00 H new ATOM 893 N GLN A 414 8.417 -31.743 1.014 1.00 0.00 N ATOM 894 CA GLN A 414 8.306 -32.395 -0.269 1.00 0.00 C ATOM 895 C GLN A 414 8.352 -31.364 -1.382 1.00 0.00 C ATOM 896 O GLN A 414 7.325 -30.891 -1.871 1.00 0.00 O ATOM 897 CB GLN A 414 7.050 -33.291 -0.348 1.00 0.00 C ATOM 898 CG GLN A 414 5.747 -32.634 0.107 1.00 0.00 C ATOM 899 CD GLN A 414 4.555 -33.567 0.019 1.00 0.00 C ATOM 900 OE1 GLN A 414 3.869 -33.629 -1.001 1.00 0.00 O ATOM 901 NE2 GLN A 414 4.288 -34.284 1.071 1.00 0.00 N ATOM 0 H GLN A 414 7.526 -31.612 1.493 1.00 0.00 H new ATOM 0 HA GLN A 414 9.159 -33.061 -0.395 1.00 0.00 H new ATOM 0 HB2 GLN A 414 6.928 -33.626 -1.378 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.220 -34.180 0.259 1.00 0.00 H new ATOM 0 HG2 GLN A 414 5.859 -32.291 1.136 1.00 0.00 H new ATOM 0 HG3 GLN A 414 5.558 -31.752 -0.505 1.00 0.00 H new ATOM 0 HE21 GLN A 414 4.876 -34.210 1.901 1.00 0.00 H new ATOM 0 HE22 GLN A 414 3.491 -34.920 1.066 1.00 0.00 H new ATOM 910 N GLY A 415 9.556 -30.962 -1.711 1.00 0.00 N ATOM 911 CA GLY A 415 9.770 -29.947 -2.696 1.00 0.00 C ATOM 912 C GLY A 415 9.377 -28.577 -2.178 1.00 0.00 C ATOM 913 O GLY A 415 9.022 -28.448 -1.014 1.00 0.00 O ATOM 0 H GLY A 415 10.412 -31.334 -1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.820 -29.939 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.191 -30.179 -3.590 1.00 0.00 H new ATOM 917 N CYS A 416 9.498 -27.546 -3.012 1.00 0.00 N ATOM 918 CA CYS A 416 9.050 -26.202 -2.639 1.00 0.00 C ATOM 919 C CYS A 416 7.573 -26.263 -2.243 1.00 0.00 C ATOM 920 O CYS A 416 6.821 -26.973 -2.875 1.00 0.00 O ATOM 921 CB CYS A 416 9.093 -25.275 -3.841 1.00 0.00 C ATOM 922 SG CYS A 416 10.589 -25.310 -4.889 1.00 0.00 S ATOM 0 H CYS A 416 9.900 -27.613 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 416 9.695 -25.848 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.236 -25.506 -4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 416 8.959 -24.255 -3.482 1.00 0.00 H new ATOM 0 HG CYS A 416 10.327 -24.762 -6.038 1.00 0.00 H new ATOM 927 N PRO A 417 7.134 -25.482 -1.264 1.00 0.00 N ATOM 928 CA PRO A 417 5.709 -25.440 -0.868 1.00 0.00 C ATOM 929 C PRO A 417 4.772 -25.068 -2.052 1.00 0.00 C ATOM 930 O PRO A 417 3.592 -25.396 -2.051 1.00 0.00 O ATOM 931 CB PRO A 417 5.647 -24.371 0.233 1.00 0.00 C ATOM 932 CG PRO A 417 7.005 -23.734 0.289 1.00 0.00 C ATOM 933 CD PRO A 417 7.977 -24.632 -0.417 1.00 0.00 C ATOM 0 HA PRO A 417 5.364 -26.418 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.880 -23.629 0.010 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.389 -24.818 1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 417 6.983 -22.752 -0.184 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.311 -23.583 1.324 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.689 -24.059 -1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.557 -25.225 0.290 1.00 0.00 H new ATOM 941 N PHE A 418 5.341 -24.398 -3.057 1.00 0.00 N ATOM 942 CA PHE A 418 4.617 -24.004 -4.272 1.00 0.00 C ATOM 943 C PHE A 418 4.491 -25.175 -5.266 1.00 0.00 C ATOM 944 O PHE A 418 3.433 -25.760 -5.428 1.00 0.00 O ATOM 945 CB PHE A 418 5.349 -22.860 -5.000 1.00 0.00 C ATOM 946 CG PHE A 418 5.401 -21.529 -4.306 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.238 -21.313 -3.229 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.625 -20.476 -4.764 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.295 -20.086 -2.627 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.684 -19.241 -4.162 1.00 0.00 C ATOM 951 CZ PHE A 418 5.525 -19.047 -3.093 1.00 0.00 C ATOM 0 H PHE A 418 6.320 -24.112 -3.053 1.00 0.00 H new ATOM 0 HA PHE A 418 3.626 -23.685 -3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 418 6.373 -23.182 -5.192 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.873 -22.717 -5.970 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.853 -22.120 -2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.965 -20.627 -5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 418 6.949 -19.933 -1.781 1.00 0.00 H new ATOM 0 HE2 PHE A 418 4.073 -18.429 -4.527 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.581 -18.078 -2.619 1.00 0.00 H new ATOM 961 N CYS A 419 5.618 -25.524 -5.889 1.00 0.00 N ATOM 962 CA CYS A 419 5.659 -26.484 -6.986 1.00 0.00 C ATOM 963 C CYS A 419 5.762 -27.917 -6.499 1.00 0.00 C ATOM 964 O CYS A 419 5.343 -28.855 -7.182 1.00 0.00 O ATOM 965 CB CYS A 419 6.873 -26.141 -7.877 1.00 0.00 C ATOM 966 SG CYS A 419 8.490 -25.945 -6.947 1.00 0.00 S ATOM 0 H CYS A 419 6.532 -25.144 -5.643 1.00 0.00 H new ATOM 0 HA CYS A 419 4.727 -26.411 -7.546 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.992 -26.925 -8.625 1.00 0.00 H new ATOM 0 HB3 CYS A 419 6.663 -25.216 -8.415 1.00 0.00 H new ATOM 0 HG CYS A 419 9.425 -25.581 -7.774 1.00 0.00 H new ATOM 971 N ARG A 420 6.302 -28.058 -5.303 1.00 0.00 N ATOM 972 CA ARG A 420 6.644 -29.331 -4.691 1.00 0.00 C ATOM 973 C ARG A 420 7.763 -30.033 -5.453 1.00 0.00 C ATOM 974 O ARG A 420 7.968 -31.235 -5.333 1.00 0.00 O ATOM 975 CB ARG A 420 5.418 -30.220 -4.419 1.00 0.00 C ATOM 976 CG ARG A 420 4.445 -29.566 -3.447 1.00 0.00 C ATOM 977 CD ARG A 420 3.362 -30.511 -2.977 1.00 0.00 C ATOM 978 NE ARG A 420 2.402 -29.823 -2.101 1.00 0.00 N ATOM 979 CZ ARG A 420 1.702 -30.382 -1.101 1.00 0.00 C ATOM 980 NH1 ARG A 420 1.879 -31.663 -0.771 1.00 0.00 N ATOM 981 NH2 ARG A 420 0.846 -29.639 -0.415 1.00 0.00 N ATOM 0 H ARG A 420 6.523 -27.260 -4.708 1.00 0.00 H new ATOM 0 HA ARG A 420 7.042 -29.115 -3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 420 4.906 -30.430 -5.358 1.00 0.00 H new ATOM 0 HB3 ARG A 420 5.747 -31.177 -4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 420 4.996 -29.194 -2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 420 3.984 -28.703 -3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 420 2.839 -30.927 -3.838 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.812 -31.348 -2.442 1.00 0.00 H new ATOM 0 HE ARG A 420 2.254 -28.828 -2.269 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.554 -32.232 -1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 420 1.339 -32.073 -0.009 1.00 0.00 H new ATOM 0 HH21 ARG A 420 0.725 -28.654 -0.649 1.00 0.00 H new ATOM 0 HH22 ARG A 420 0.308 -30.052 0.347 1.00 0.00 H new ATOM 995 N CYS A 421 8.545 -29.232 -6.174 1.00 0.00 N ATOM 996 CA CYS A 421 9.692 -29.727 -6.899 1.00 0.00 C ATOM 997 C CYS A 421 10.946 -29.536 -6.043 1.00 0.00 C ATOM 998 O CYS A 421 10.946 -28.699 -5.132 1.00 0.00 O ATOM 999 CB CYS A 421 9.833 -29.019 -8.263 1.00 0.00 C ATOM 1000 SG CYS A 421 11.216 -29.618 -9.332 1.00 0.00 S ATOM 0 H CYS A 421 8.394 -28.227 -6.266 1.00 0.00 H new ATOM 0 HA CYS A 421 9.558 -30.789 -7.103 1.00 0.00 H new ATOM 0 HB2 CYS A 421 8.898 -29.134 -8.811 1.00 0.00 H new ATOM 0 HB3 CYS A 421 9.970 -27.952 -8.086 1.00 0.00 H new ATOM 0 HG CYS A 421 11.225 -28.947 -10.446 1.00 0.00 H new ATOM 1005 N GLU A 422 11.990 -30.229 -6.449 1.00 0.00 N ATOM 1006 CA GLU A 422 13.289 -30.437 -5.767 1.00 0.00 C ATOM 1007 C GLU A 422 13.779 -29.380 -4.785 1.00 0.00 C ATOM 1008 O GLU A 422 13.852 -28.187 -5.092 1.00 0.00 O ATOM 1009 CB GLU A 422 14.383 -30.610 -6.795 1.00 0.00 C ATOM 1010 CG GLU A 422 14.241 -31.812 -7.676 1.00 0.00 C ATOM 1011 CD GLU A 422 15.432 -31.975 -8.559 1.00 0.00 C ATOM 1012 OE1 GLU A 422 16.489 -32.393 -8.055 1.00 0.00 O ATOM 1013 OE2 GLU A 422 15.347 -31.696 -9.773 1.00 0.00 O ATOM 0 H GLU A 422 11.967 -30.713 -7.346 1.00 0.00 H new ATOM 0 HA GLU A 422 13.082 -31.318 -5.160 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.414 -29.720 -7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.341 -30.669 -6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.115 -32.704 -7.062 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.343 -31.715 -8.286 1.00 0.00 H new ATOM 1020 N ILE A 423 14.185 -29.875 -3.629 1.00 0.00 N ATOM 1021 CA ILE A 423 14.915 -29.117 -2.646 1.00 0.00 C ATOM 1022 C ILE A 423 16.197 -29.890 -2.373 1.00 0.00 C ATOM 1023 O ILE A 423 16.205 -30.832 -1.568 1.00 0.00 O ATOM 1024 CB ILE A 423 14.169 -28.915 -1.281 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.844 -28.180 -1.470 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.061 -28.146 -0.286 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.083 -27.936 -0.181 1.00 0.00 C ATOM 0 H ILE A 423 14.008 -30.839 -3.348 1.00 0.00 H new ATOM 0 HA ILE A 423 15.070 -28.117 -3.051 1.00 0.00 H new ATOM 0 HB ILE A 423 13.953 -29.904 -0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.038 -27.222 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.214 -28.756 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.527 -28.015 0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 423 15.977 -28.709 -0.108 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.310 -27.169 -0.701 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.154 -27.410 -0.401 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.856 -28.891 0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.692 -27.332 0.492 1.00 0.00 H new ATOM 1039 N LYS A 424 17.236 -29.577 -3.107 1.00 0.00 N ATOM 1040 CA LYS A 424 18.519 -30.203 -2.878 1.00 0.00 C ATOM 1041 C LYS A 424 19.255 -29.442 -1.805 1.00 0.00 C ATOM 1042 O LYS A 424 19.694 -30.007 -0.813 1.00 0.00 O ATOM 1043 CB LYS A 424 19.401 -30.258 -4.138 1.00 0.00 C ATOM 1044 CG LYS A 424 19.034 -31.288 -5.207 1.00 0.00 C ATOM 1045 CD LYS A 424 20.179 -31.364 -6.221 1.00 0.00 C ATOM 1046 CE LYS A 424 20.047 -32.499 -7.237 1.00 0.00 C ATOM 1047 NZ LYS A 424 19.100 -32.218 -8.334 1.00 0.00 N ATOM 0 H LYS A 424 17.221 -28.896 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 424 18.321 -31.231 -2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.388 -29.272 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 424 20.427 -30.449 -3.823 1.00 0.00 H new ATOM 0 HG2 LYS A 424 18.866 -32.264 -4.751 1.00 0.00 H new ATOM 0 HG3 LYS A 424 18.106 -31.004 -5.704 1.00 0.00 H new ATOM 0 HD2 LYS A 424 20.237 -30.417 -6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 424 21.119 -31.483 -5.682 1.00 0.00 H new ATOM 0 HE2 LYS A 424 21.029 -32.707 -7.663 1.00 0.00 H new ATOM 0 HE3 LYS A 424 19.727 -33.402 -6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 19.053 -33.039 -8.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 18.156 -32.032 -7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 19.423 -31.385 -8.867 1.00 0.00 H new ATOM 1061 N GLY A 425 19.353 -28.155 -1.995 1.00 0.00 N ATOM 1062 CA GLY A 425 20.049 -27.323 -1.068 1.00 0.00 C ATOM 1063 C GLY A 425 19.472 -25.951 -1.083 1.00 0.00 C ATOM 1064 O GLY A 425 18.720 -25.606 -1.997 1.00 0.00 O ATOM 0 H GLY A 425 18.954 -27.661 -2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 425 19.980 -27.745 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.108 -27.284 -1.325 1.00 0.00 H new ATOM 1068 N THR A 426 19.780 -25.176 -0.095 1.00 0.00 N ATOM 1069 CA THR A 426 19.283 -23.837 -0.009 1.00 0.00 C ATOM 1070 C THR A 426 20.438 -22.864 0.171 1.00 0.00 C ATOM 1071 O THR A 426 21.486 -23.230 0.751 1.00 0.00 O ATOM 1072 CB THR A 426 18.283 -23.699 1.172 1.00 0.00 C ATOM 1073 OG1 THR A 426 18.895 -24.155 2.397 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.012 -24.497 0.914 1.00 0.00 C ATOM 0 H THR A 426 20.385 -25.452 0.679 1.00 0.00 H new ATOM 0 HA THR A 426 18.759 -23.602 -0.935 1.00 0.00 H new ATOM 0 HB THR A 426 18.019 -22.646 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.257 -24.062 3.135 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.332 -24.381 1.758 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.531 -24.131 0.007 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.262 -25.551 0.792 1.00 0.00 H new ATOM 1082 N GLU A 427 20.288 -21.676 -0.355 1.00 0.00 N ATOM 1083 CA GLU A 427 21.266 -20.624 -0.185 1.00 0.00 C ATOM 1084 C GLU A 427 20.546 -19.334 0.119 1.00 0.00 C ATOM 1085 O GLU A 427 19.375 -19.195 -0.229 1.00 0.00 O ATOM 1086 CB GLU A 427 22.114 -20.414 -1.443 1.00 0.00 C ATOM 1087 CG GLU A 427 22.969 -21.582 -1.852 1.00 0.00 C ATOM 1088 CD GLU A 427 23.953 -21.188 -2.906 1.00 0.00 C ATOM 1089 OE1 GLU A 427 23.569 -21.029 -4.076 1.00 0.00 O ATOM 1090 OE2 GLU A 427 25.149 -21.006 -2.571 1.00 0.00 O ATOM 0 H GLU A 427 19.481 -21.406 -0.917 1.00 0.00 H new ATOM 0 HA GLU A 427 21.929 -20.917 0.629 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.449 -20.166 -2.270 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.761 -19.551 -1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 427 23.499 -21.970 -0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.336 -22.387 -2.225 1.00 0.00 H new ATOM 1097 N PRO A 428 21.200 -18.390 0.802 1.00 0.00 N ATOM 1098 CA PRO A 428 20.632 -17.072 1.021 1.00 0.00 C ATOM 1099 C PRO A 428 20.593 -16.289 -0.300 1.00 0.00 C ATOM 1100 O PRO A 428 21.477 -16.454 -1.163 1.00 0.00 O ATOM 1101 CB PRO A 428 21.596 -16.412 2.015 1.00 0.00 C ATOM 1102 CG PRO A 428 22.883 -17.146 1.856 1.00 0.00 C ATOM 1103 CD PRO A 428 22.527 -18.543 1.437 1.00 0.00 C ATOM 0 HA PRO A 428 19.609 -17.105 1.394 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.719 -15.351 1.799 1.00 0.00 H new ATOM 0 HB3 PRO A 428 21.222 -16.489 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.514 -16.665 1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.444 -17.152 2.790 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.260 -18.951 0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.487 -19.219 2.291 1.00 0.00 H new