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 158:sc= -1.22! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -4.6 K(o=-12,f=-19!) USER MOD Set 1.3: A 416 CYS SG : rot 113:sc= 1.31 USER MOD Set 1.4: A 419 CYS SG : rot 119:sc= -6.89! USER MOD Set 1.5: A 421 CYS SG : rot 94:sc= -0.485! USER MOD Set 2.1: A 387 ASN : amide:sc= 0.577 X(o=1.1,f=1.1) USER MOD Set 2.2: A 403 SER OG : rot -110:sc= 0.492 USER MOD Set 3.1: A 381 CYS SG : rot 158:sc= -3.39! USER MOD Set 3.2: A 384 CYS SG : rot -78:sc= -5.05! USER MOD Set 3.3: A 401 CYS SG : rot -110:sc= -3.21! USER MOD Set 3.4: A 404 CYS SG : rot 70:sc= -4.89! USER MOD Single : A 382 LYS NZ :NH3+ 169:sc= -0.0237 (180deg=-0.179) USER MOD Single : A 389 LYS NZ :NH3+ 180:sc= 1.24 (180deg=1.24) USER MOD Single : A 392 LYS NZ :NH3+ -144:sc= 1.19 (180deg=0.355) USER MOD Single : A 400 MET CE :methyl -126:sc= -1.73 (180deg=-2.66) USER MOD Single : A 402 THR OG1 : rot 128:sc= 0.181 USER MOD Single : A 406 THR OG1 : rot 59:sc= 0.834 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -0.324 X(o=-0.32,f=0) USER MOD Single : A 411 SER OG : rot 98:sc= 1.26 USER MOD Single : A 414 GLN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 426 THR OG1 : rot 36:sc= 0.112 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.101 -9.539 -1.065 1.00 0.00 N ATOM 395 CA LEU A 380 8.486 -10.372 -0.042 1.00 0.00 C ATOM 396 C LEU A 380 8.198 -11.794 -0.509 1.00 0.00 C ATOM 397 O LEU A 380 8.111 -12.076 -1.697 1.00 0.00 O ATOM 398 CB LEU A 380 7.225 -9.723 0.553 1.00 0.00 C ATOM 399 CG LEU A 380 7.428 -8.410 1.329 1.00 0.00 C ATOM 400 CD1 LEU A 380 6.102 -7.896 1.842 1.00 0.00 C ATOM 401 CD2 LEU A 380 8.388 -8.598 2.498 1.00 0.00 C ATOM 0 HA LEU A 380 9.232 -10.450 0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.523 -9.534 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.753 -10.444 1.220 1.00 0.00 H new ATOM 0 HG LEU A 380 7.861 -7.683 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 380 6.259 -6.967 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 380 5.433 -7.713 1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 380 5.657 -8.637 2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 380 8.509 -7.652 3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 380 7.986 -9.345 3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 380 9.356 -8.932 2.124 1.00 0.00 H new ATOM 413 N CYS A 381 8.108 -12.674 0.447 1.00 0.00 N ATOM 414 CA CYS A 381 7.771 -14.060 0.260 1.00 0.00 C ATOM 415 C CYS A 381 6.345 -14.148 -0.292 1.00 0.00 C ATOM 416 O CYS A 381 5.424 -13.602 0.300 1.00 0.00 O ATOM 417 CB CYS A 381 7.853 -14.739 1.645 1.00 0.00 C ATOM 418 SG CYS A 381 7.328 -16.515 1.769 1.00 0.00 S ATOM 0 H CYS A 381 8.275 -12.435 1.424 1.00 0.00 H new ATOM 0 HA CYS A 381 8.447 -14.550 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 381 8.884 -14.669 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.243 -14.160 2.339 1.00 0.00 H new ATOM 0 HG CYS A 381 7.881 -17.059 2.812 1.00 0.00 H new ATOM 423 N LYS A 382 6.169 -14.840 -1.400 1.00 0.00 N ATOM 424 CA LYS A 382 4.857 -14.968 -2.031 1.00 0.00 C ATOM 425 C LYS A 382 3.923 -15.831 -1.170 1.00 0.00 C ATOM 426 O LYS A 382 2.704 -15.709 -1.235 1.00 0.00 O ATOM 427 CB LYS A 382 5.016 -15.581 -3.434 1.00 0.00 C ATOM 428 CG LYS A 382 3.744 -15.702 -4.245 1.00 0.00 C ATOM 429 CD LYS A 382 4.036 -16.262 -5.625 1.00 0.00 C ATOM 430 CE LYS A 382 2.769 -16.438 -6.436 1.00 0.00 C ATOM 431 NZ LYS A 382 2.063 -15.154 -6.648 1.00 0.00 N ATOM 0 H LYS A 382 6.919 -15.328 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 382 4.411 -13.978 -2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.727 -14.976 -3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.454 -16.574 -3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.037 -16.350 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 382 3.272 -14.724 -4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 382 4.716 -15.594 -6.153 1.00 0.00 H new ATOM 0 HD3 LYS A 382 4.543 -17.222 -5.529 1.00 0.00 H new ATOM 0 HE2 LYS A 382 3.015 -16.880 -7.401 1.00 0.00 H new ATOM 0 HE3 LYS A 382 2.106 -17.136 -5.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 1.312 -15.284 -7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 1.643 -14.837 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 2.738 -14.439 -6.987 1.00 0.00 H new ATOM 445 N ILE A 383 4.508 -16.674 -0.343 1.00 0.00 N ATOM 446 CA ILE A 383 3.737 -17.588 0.482 1.00 0.00 C ATOM 447 C ILE A 383 3.064 -16.840 1.625 1.00 0.00 C ATOM 448 O ILE A 383 1.872 -16.988 1.859 1.00 0.00 O ATOM 449 CB ILE A 383 4.628 -18.697 1.090 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.479 -19.344 0.009 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.763 -19.758 1.779 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.446 -20.382 0.521 1.00 0.00 C ATOM 0 H ILE A 383 5.518 -16.747 -0.223 1.00 0.00 H new ATOM 0 HA ILE A 383 2.988 -18.043 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 383 5.286 -18.243 1.831 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.821 -19.808 -0.726 1.00 0.00 H new ATOM 0 HG13 ILE A 383 6.039 -18.567 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.404 -20.532 2.202 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.182 -19.293 2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.087 -20.205 1.050 1.00 0.00 H new ATOM 0 HD11 ILE A 383 7.013 -20.794 -0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.131 -19.922 1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.894 -21.182 1.014 1.00 0.00 H new ATOM 464 N CYS A 384 3.816 -16.014 2.304 1.00 0.00 N ATOM 465 CA CYS A 384 3.298 -15.376 3.489 1.00 0.00 C ATOM 466 C CYS A 384 3.043 -13.883 3.313 1.00 0.00 C ATOM 467 O CYS A 384 2.104 -13.339 3.891 1.00 0.00 O ATOM 468 CB CYS A 384 4.249 -15.655 4.661 1.00 0.00 C ATOM 469 SG CYS A 384 6.044 -15.406 4.266 1.00 0.00 S ATOM 0 H CYS A 384 4.776 -15.769 2.063 1.00 0.00 H new ATOM 0 HA CYS A 384 2.318 -15.805 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 384 3.979 -15.006 5.494 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.102 -16.682 4.996 1.00 0.00 H new ATOM 0 HG CYS A 384 6.487 -16.429 3.597 1.00 0.00 H new ATOM 474 N ALA A 385 3.881 -13.239 2.487 1.00 0.00 N ATOM 475 CA ALA A 385 3.893 -11.779 2.277 1.00 0.00 C ATOM 476 C ALA A 385 4.279 -11.065 3.571 1.00 0.00 C ATOM 477 O ALA A 385 4.073 -9.858 3.736 1.00 0.00 O ATOM 478 CB ALA A 385 2.567 -11.275 1.719 1.00 0.00 C ATOM 0 H ALA A 385 4.585 -13.727 1.933 1.00 0.00 H new ATOM 0 HA ALA A 385 4.647 -11.548 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 385 2.618 -10.195 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 385 2.369 -11.756 0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.765 -11.513 2.417 1.00 0.00 H new ATOM 484 N GLU A 386 4.891 -11.823 4.455 1.00 0.00 N ATOM 485 CA GLU A 386 5.308 -11.341 5.742 1.00 0.00 C ATOM 486 C GLU A 386 6.800 -11.077 5.732 1.00 0.00 C ATOM 487 O GLU A 386 7.255 -9.995 6.087 1.00 0.00 O ATOM 488 CB GLU A 386 4.968 -12.373 6.819 1.00 0.00 C ATOM 489 CG GLU A 386 3.482 -12.672 6.968 1.00 0.00 C ATOM 490 CD GLU A 386 3.220 -13.798 7.938 1.00 0.00 C ATOM 491 OE1 GLU A 386 3.603 -13.684 9.124 1.00 0.00 O ATOM 492 OE2 GLU A 386 2.663 -14.840 7.538 1.00 0.00 O ATOM 0 H GLU A 386 5.113 -12.805 4.292 1.00 0.00 H new ATOM 0 HA GLU A 386 4.783 -10.412 5.963 1.00 0.00 H new ATOM 0 HB2 GLU A 386 5.490 -13.302 6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.351 -12.019 7.776 1.00 0.00 H new ATOM 0 HG2 GLU A 386 2.965 -11.775 7.308 1.00 0.00 H new ATOM 0 HG3 GLU A 386 3.066 -12.930 5.994 1.00 0.00 H new ATOM 499 N ASN A 387 7.548 -12.066 5.322 1.00 0.00 N ATOM 500 CA ASN A 387 8.995 -11.964 5.284 1.00 0.00 C ATOM 501 C ASN A 387 9.473 -11.862 3.866 1.00 0.00 C ATOM 502 O ASN A 387 8.656 -11.915 2.948 1.00 0.00 O ATOM 503 CB ASN A 387 9.654 -13.123 6.018 1.00 0.00 C ATOM 504 CG ASN A 387 9.388 -13.079 7.499 1.00 0.00 C ATOM 505 OD1 ASN A 387 9.243 -12.007 8.091 1.00 0.00 O ATOM 506 ND2 ASN A 387 9.327 -14.218 8.113 1.00 0.00 N ATOM 0 H ASN A 387 7.181 -12.963 5.005 1.00 0.00 H new ATOM 0 HA ASN A 387 9.288 -11.053 5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 387 9.286 -14.065 5.612 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.729 -13.098 5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 387 9.154 -14.247 9.118 1.00 0.00 H new ATOM 0 HD22 ASN A 387 9.452 -15.086 7.592 1.00 0.00 H new ATOM 513 N ASP A 388 10.763 -11.739 3.679 1.00 0.00 N ATOM 514 CA ASP A 388 11.345 -11.468 2.362 1.00 0.00 C ATOM 515 C ASP A 388 11.594 -12.762 1.616 1.00 0.00 C ATOM 516 O ASP A 388 11.374 -13.837 2.131 1.00 0.00 O ATOM 517 CB ASP A 388 12.708 -10.749 2.499 1.00 0.00 C ATOM 518 CG ASP A 388 12.703 -9.550 3.415 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.341 -8.454 2.981 1.00 0.00 O ATOM 520 OD2 ASP A 388 13.107 -9.692 4.599 1.00 0.00 O ATOM 0 H ASP A 388 11.451 -11.822 4.428 1.00 0.00 H new ATOM 0 HA ASP A 388 10.637 -10.840 1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 388 13.445 -11.464 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 388 13.036 -10.431 1.509 1.00 0.00 H new ATOM 525 N LYS A 389 12.008 -12.656 0.388 1.00 0.00 N ATOM 526 CA LYS A 389 12.512 -13.790 -0.332 1.00 0.00 C ATOM 527 C LYS A 389 13.968 -13.917 0.062 1.00 0.00 C ATOM 528 O LYS A 389 14.844 -13.328 -0.571 1.00 0.00 O ATOM 529 CB LYS A 389 12.414 -13.614 -1.863 1.00 0.00 C ATOM 530 CG LYS A 389 11.013 -13.564 -2.460 1.00 0.00 C ATOM 531 CD LYS A 389 11.103 -13.303 -3.966 1.00 0.00 C ATOM 532 CE LYS A 389 9.752 -13.375 -4.675 1.00 0.00 C ATOM 533 NZ LYS A 389 8.807 -12.328 -4.236 1.00 0.00 N ATOM 0 H LYS A 389 12.006 -11.785 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 389 11.923 -14.673 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 389 12.931 -12.693 -2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 389 12.955 -14.434 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 389 10.494 -14.505 -2.274 1.00 0.00 H new ATOM 0 HG3 LYS A 389 10.430 -12.778 -1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 389 11.540 -12.318 -4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 389 11.779 -14.031 -4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 389 9.908 -13.287 -5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 389 9.307 -14.354 -4.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 7.911 -12.431 -4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 8.631 -12.425 -3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 9.213 -11.390 -4.430 1.00 0.00 H new ATOM 547 N ASP A 390 14.224 -14.590 1.148 1.00 0.00 N ATOM 548 CA ASP A 390 15.579 -14.677 1.643 1.00 0.00 C ATOM 549 C ASP A 390 16.227 -15.971 1.241 1.00 0.00 C ATOM 550 O ASP A 390 17.448 -16.090 1.296 1.00 0.00 O ATOM 551 CB ASP A 390 15.668 -14.492 3.176 1.00 0.00 C ATOM 552 CG ASP A 390 15.195 -15.689 3.987 1.00 0.00 C ATOM 553 OD1 ASP A 390 13.978 -15.896 4.121 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.042 -16.421 4.548 1.00 0.00 O ATOM 0 H ASP A 390 13.526 -15.083 1.705 1.00 0.00 H new ATOM 0 HA ASP A 390 16.122 -13.852 1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.702 -14.275 3.443 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.076 -13.621 3.459 1.00 0.00 H new ATOM 559 N VAL A 391 15.449 -16.935 0.809 1.00 0.00 N ATOM 560 CA VAL A 391 16.018 -18.214 0.473 1.00 0.00 C ATOM 561 C VAL A 391 15.650 -18.664 -0.942 1.00 0.00 C ATOM 562 O VAL A 391 14.491 -18.540 -1.385 1.00 0.00 O ATOM 563 CB VAL A 391 15.642 -19.307 1.515 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.165 -19.655 1.487 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.494 -20.543 1.350 1.00 0.00 C ATOM 0 H VAL A 391 14.439 -16.860 0.684 1.00 0.00 H new ATOM 0 HA VAL A 391 17.099 -18.081 0.500 1.00 0.00 H new ATOM 0 HB VAL A 391 15.848 -18.882 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.958 -20.422 2.233 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.577 -18.764 1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.898 -20.029 0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.205 -21.286 2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.349 -20.954 0.351 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.544 -20.282 1.486 1.00 0.00 H new ATOM 575 N LYS A 392 16.652 -19.112 -1.654 1.00 0.00 N ATOM 576 CA LYS A 392 16.494 -19.688 -2.944 1.00 0.00 C ATOM 577 C LYS A 392 16.771 -21.161 -2.821 1.00 0.00 C ATOM 578 O LYS A 392 17.856 -21.569 -2.371 1.00 0.00 O ATOM 579 CB LYS A 392 17.420 -19.025 -3.985 1.00 0.00 C ATOM 580 CG LYS A 392 17.312 -19.613 -5.391 1.00 0.00 C ATOM 581 CD LYS A 392 17.985 -18.728 -6.451 1.00 0.00 C ATOM 582 CE LYS A 392 19.487 -18.607 -6.265 1.00 0.00 C ATOM 583 NZ LYS A 392 20.220 -19.833 -6.630 1.00 0.00 N ATOM 0 H LYS A 392 17.620 -19.081 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 392 15.477 -19.524 -3.301 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.191 -17.960 -4.031 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.452 -19.115 -3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 392 17.770 -20.602 -5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.261 -19.745 -5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 392 17.780 -19.138 -7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 392 17.540 -17.733 -6.420 1.00 0.00 H new ATOM 0 HE2 LYS A 392 19.855 -17.778 -6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 392 19.699 -18.362 -5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 21.025 -19.961 -5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 19.584 -20.653 -6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 20.568 -19.751 -7.607 1.00 0.00 H new ATOM 597 N ILE A 393 15.788 -21.935 -3.146 1.00 0.00 N ATOM 598 CA ILE A 393 15.872 -23.363 -3.077 1.00 0.00 C ATOM 599 C ILE A 393 16.579 -23.876 -4.305 1.00 0.00 C ATOM 600 O ILE A 393 16.128 -23.649 -5.427 1.00 0.00 O ATOM 601 CB ILE A 393 14.460 -24.046 -2.981 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.728 -23.720 -1.668 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.558 -25.555 -3.151 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.182 -22.321 -1.557 1.00 0.00 C ATOM 0 H ILE A 393 14.886 -21.589 -3.473 1.00 0.00 H new ATOM 0 HA ILE A 393 16.423 -23.614 -2.171 1.00 0.00 H new ATOM 0 HB ILE A 393 13.874 -23.631 -3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.904 -24.423 -1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.414 -23.890 -0.839 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.563 -25.995 -3.079 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.986 -25.784 -4.127 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.195 -25.969 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.686 -22.199 -0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 393 13.999 -21.604 -1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.465 -22.146 -2.359 1.00 0.00 H new ATOM 616 N GLU A 394 17.640 -24.569 -4.090 1.00 0.00 N ATOM 617 CA GLU A 394 18.418 -25.141 -5.143 1.00 0.00 C ATOM 618 C GLU A 394 17.962 -26.567 -5.322 1.00 0.00 C ATOM 619 O GLU A 394 17.565 -27.204 -4.348 1.00 0.00 O ATOM 620 CB GLU A 394 19.896 -25.106 -4.759 1.00 0.00 C ATOM 621 CG GLU A 394 20.428 -23.706 -4.555 1.00 0.00 C ATOM 622 CD GLU A 394 20.348 -22.893 -5.812 1.00 0.00 C ATOM 623 OE1 GLU A 394 19.327 -22.227 -6.052 1.00 0.00 O ATOM 624 OE2 GLU A 394 21.306 -22.899 -6.586 1.00 0.00 O ATOM 0 H GLU A 394 18.004 -24.762 -3.157 1.00 0.00 H new ATOM 0 HA GLU A 394 18.289 -24.584 -6.071 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.040 -25.679 -3.843 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.478 -25.599 -5.538 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.861 -23.213 -3.766 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.464 -23.756 -4.219 1.00 0.00 H new ATOM 631 N PRO A 395 17.990 -27.107 -6.539 1.00 0.00 N ATOM 632 CA PRO A 395 18.482 -26.423 -7.740 1.00 0.00 C ATOM 633 C PRO A 395 17.364 -25.733 -8.528 1.00 0.00 C ATOM 634 O PRO A 395 17.555 -25.360 -9.687 1.00 0.00 O ATOM 635 CB PRO A 395 19.012 -27.595 -8.550 1.00 0.00 C ATOM 636 CG PRO A 395 18.051 -28.696 -8.252 1.00 0.00 C ATOM 637 CD PRO A 395 17.549 -28.467 -6.852 1.00 0.00 C ATOM 0 HA PRO A 395 19.199 -25.635 -7.511 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.040 -27.365 -9.615 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.027 -27.859 -8.254 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.226 -28.692 -8.964 1.00 0.00 H new ATOM 0 HG3 PRO A 395 18.538 -29.667 -8.334 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.464 -28.558 -6.796 1.00 0.00 H new ATOM 0 HD3 PRO A 395 17.966 -29.193 -6.154 1.00 0.00 H new ATOM 645 N CYS A 396 16.201 -25.604 -7.911 1.00 0.00 N ATOM 646 CA CYS A 396 15.069 -24.975 -8.544 1.00 0.00 C ATOM 647 C CYS A 396 15.360 -23.512 -8.911 1.00 0.00 C ATOM 648 O CYS A 396 15.131 -23.055 -10.040 1.00 0.00 O ATOM 649 CB CYS A 396 13.909 -24.920 -7.578 1.00 0.00 C ATOM 650 SG CYS A 396 13.276 -26.496 -6.984 1.00 0.00 S ATOM 0 H CYS A 396 16.022 -25.933 -6.962 1.00 0.00 H new ATOM 0 HA CYS A 396 14.849 -25.562 -9.436 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.213 -24.328 -6.715 1.00 0.00 H new ATOM 0 HB3 CYS A 396 13.091 -24.384 -8.059 1.00 0.00 H new ATOM 0 HG CYS A 396 12.647 -26.315 -5.861 1.00 0.00 H new ATOM 655 N GLY A 397 15.856 -22.803 -7.926 1.00 0.00 N ATOM 656 CA GLY A 397 15.981 -21.384 -7.985 1.00 0.00 C ATOM 657 C GLY A 397 14.643 -20.775 -7.628 1.00 0.00 C ATOM 658 O GLY A 397 14.206 -19.772 -8.205 1.00 0.00 O ATOM 0 H GLY A 397 16.187 -23.211 -7.052 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.751 -21.041 -7.294 1.00 0.00 H new ATOM 0 HA3 GLY A 397 16.287 -21.071 -8.983 1.00 0.00 H new ATOM 662 N HIS A 398 13.972 -21.438 -6.686 1.00 0.00 N ATOM 663 CA HIS A 398 12.675 -21.013 -6.182 1.00 0.00 C ATOM 664 C HIS A 398 12.884 -20.074 -5.039 1.00 0.00 C ATOM 665 O HIS A 398 13.756 -20.302 -4.210 1.00 0.00 O ATOM 666 CB HIS A 398 11.768 -22.210 -5.802 1.00 0.00 C ATOM 667 CG HIS A 398 11.243 -22.956 -7.005 1.00 0.00 C ATOM 668 ND1 HIS A 398 10.498 -24.145 -6.954 1.00 0.00 N ATOM 669 CD2 HIS A 398 11.328 -22.622 -8.322 1.00 0.00 C ATOM 670 CE1 HIS A 398 10.174 -24.463 -8.231 1.00 0.00 C ATOM 671 NE2 HIS A 398 10.659 -23.575 -9.089 1.00 0.00 N ATOM 0 H HIS A 398 14.320 -22.292 -6.250 1.00 0.00 H new ATOM 0 HA HIS A 398 12.142 -20.491 -6.976 1.00 0.00 H new ATOM 0 HB2 HIS A 398 12.330 -22.899 -5.171 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.927 -21.848 -5.210 1.00 0.00 H new ATOM 0 HD1 HIS A 398 10.248 -24.670 -6.116 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.836 -21.752 -8.713 1.00 0.00 H new ATOM 0 HE1 HIS A 398 9.595 -25.329 -8.514 1.00 0.00 H new ATOM 679 N LEU A 399 12.101 -19.041 -4.998 1.00 0.00 N ATOM 680 CA LEU A 399 12.337 -17.933 -4.100 1.00 0.00 C ATOM 681 C LEU A 399 11.222 -17.847 -3.073 1.00 0.00 C ATOM 682 O LEU A 399 10.056 -17.989 -3.426 1.00 0.00 O ATOM 683 CB LEU A 399 12.357 -16.657 -4.948 1.00 0.00 C ATOM 684 CG LEU A 399 13.153 -16.747 -6.271 1.00 0.00 C ATOM 685 CD1 LEU A 399 12.986 -15.496 -7.092 1.00 0.00 C ATOM 686 CD2 LEU A 399 14.628 -17.030 -6.028 1.00 0.00 C ATOM 0 H LEU A 399 11.274 -18.934 -5.586 1.00 0.00 H new ATOM 0 HA LEU A 399 13.280 -18.064 -3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.329 -16.381 -5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 399 12.775 -15.849 -4.347 1.00 0.00 H new ATOM 0 HG LEU A 399 12.742 -17.586 -6.832 1.00 0.00 H new ATOM 0 HD11 LEU A 399 13.557 -15.588 -8.016 1.00 0.00 H new ATOM 0 HD12 LEU A 399 11.932 -15.355 -7.329 1.00 0.00 H new ATOM 0 HD13 LEU A 399 13.349 -14.638 -6.526 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.150 -17.085 -6.983 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.058 -16.230 -5.425 1.00 0.00 H new ATOM 0 HD23 LEU A 399 14.735 -17.978 -5.501 1.00 0.00 H new ATOM 698 N MET A 400 11.578 -17.614 -1.812 1.00 0.00 N ATOM 699 CA MET A 400 10.612 -17.504 -0.705 1.00 0.00 C ATOM 700 C MET A 400 11.371 -17.187 0.566 1.00 0.00 C ATOM 701 O MET A 400 12.573 -16.925 0.505 1.00 0.00 O ATOM 702 CB MET A 400 9.841 -18.825 -0.534 1.00 0.00 C ATOM 703 CG MET A 400 10.719 -20.010 -0.157 1.00 0.00 C ATOM 704 SD MET A 400 9.866 -21.580 -0.305 1.00 0.00 S ATOM 705 CE MET A 400 9.609 -21.639 -2.084 1.00 0.00 C ATOM 0 H MET A 400 12.548 -17.495 -1.521 1.00 0.00 H new ATOM 0 HA MET A 400 9.895 -16.713 -0.923 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.079 -18.692 0.234 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.320 -19.053 -1.464 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.602 -20.020 -0.796 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.068 -19.886 0.868 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.551 -21.797 -2.294 1.00 0.00 H new ATOM 0 HE2 MET A 400 9.931 -20.698 -2.529 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.189 -22.458 -2.508 1.00 0.00 H new ATOM 715 N CYS A 401 10.698 -17.183 1.697 1.00 0.00 N ATOM 716 CA CYS A 401 11.383 -16.977 2.945 1.00 0.00 C ATOM 717 C CYS A 401 11.673 -18.295 3.602 1.00 0.00 C ATOM 718 O CYS A 401 10.897 -19.274 3.450 1.00 0.00 O ATOM 719 CB CYS A 401 10.595 -16.065 3.905 1.00 0.00 C ATOM 720 SG CYS A 401 8.901 -16.637 4.332 1.00 0.00 S ATOM 0 H CYS A 401 9.690 -17.319 1.774 1.00 0.00 H new ATOM 0 HA CYS A 401 12.321 -16.470 2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.166 -15.958 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.523 -15.073 3.458 1.00 0.00 H new ATOM 0 HG CYS A 401 8.025 -15.849 3.781 1.00 0.00 H new ATOM 725 N THR A 402 12.759 -18.330 4.324 1.00 0.00 N ATOM 726 CA THR A 402 13.165 -19.488 5.062 1.00 0.00 C ATOM 727 C THR A 402 12.103 -19.862 6.118 1.00 0.00 C ATOM 728 O THR A 402 11.957 -21.028 6.463 1.00 0.00 O ATOM 729 CB THR A 402 14.549 -19.250 5.710 1.00 0.00 C ATOM 730 OG1 THR A 402 15.491 -18.943 4.685 1.00 0.00 O ATOM 731 CG2 THR A 402 15.037 -20.473 6.449 1.00 0.00 C ATOM 0 H THR A 402 13.396 -17.539 4.416 1.00 0.00 H new ATOM 0 HA THR A 402 13.255 -20.330 4.375 1.00 0.00 H new ATOM 0 HB THR A 402 14.451 -18.430 6.421 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.958 -18.111 4.909 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.012 -20.266 6.890 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.329 -20.729 7.237 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.123 -21.308 5.754 1.00 0.00 H new ATOM 739 N SER A 403 11.330 -18.874 6.564 1.00 0.00 N ATOM 740 CA SER A 403 10.263 -19.084 7.533 1.00 0.00 C ATOM 741 C SER A 403 9.268 -20.124 7.002 1.00 0.00 C ATOM 742 O SER A 403 9.021 -21.148 7.636 1.00 0.00 O ATOM 743 CB SER A 403 9.540 -17.767 7.747 1.00 0.00 C ATOM 744 OG SER A 403 10.470 -16.714 7.876 1.00 0.00 O ATOM 0 H SER A 403 11.428 -17.905 6.262 1.00 0.00 H new ATOM 0 HA SER A 403 10.686 -19.444 8.471 1.00 0.00 H new ATOM 0 HB2 SER A 403 8.872 -17.571 6.909 1.00 0.00 H new ATOM 0 HB3 SER A 403 8.920 -17.826 8.642 1.00 0.00 H new ATOM 0 HG SER A 403 10.471 -16.390 8.801 1.00 0.00 H new ATOM 750 N CYS A 404 8.758 -19.875 5.804 1.00 0.00 N ATOM 751 CA CYS A 404 7.793 -20.755 5.197 1.00 0.00 C ATOM 752 C CYS A 404 8.449 -22.089 4.853 1.00 0.00 C ATOM 753 O CYS A 404 7.919 -23.141 5.161 1.00 0.00 O ATOM 754 CB CYS A 404 7.233 -20.112 3.928 1.00 0.00 C ATOM 755 SG CYS A 404 6.536 -18.419 4.153 1.00 0.00 S ATOM 0 H CYS A 404 9.004 -19.063 5.237 1.00 0.00 H new ATOM 0 HA CYS A 404 6.979 -20.930 5.900 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.026 -20.066 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.454 -20.759 3.525 1.00 0.00 H new ATOM 0 HG CYS A 404 7.500 -17.582 4.401 1.00 0.00 H new ATOM 760 N LEU A 405 9.636 -22.015 4.264 1.00 0.00 N ATOM 761 CA LEU A 405 10.362 -23.194 3.807 1.00 0.00 C ATOM 762 C LEU A 405 10.681 -24.165 4.948 1.00 0.00 C ATOM 763 O LEU A 405 10.467 -25.382 4.820 1.00 0.00 O ATOM 764 CB LEU A 405 11.648 -22.775 3.108 1.00 0.00 C ATOM 765 CG LEU A 405 12.522 -23.909 2.584 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.796 -24.720 1.515 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.824 -23.358 2.061 1.00 0.00 C ATOM 0 H LEU A 405 10.123 -21.136 4.089 1.00 0.00 H new ATOM 0 HA LEU A 405 9.713 -23.720 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.389 -22.126 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.239 -22.179 3.803 1.00 0.00 H new ATOM 0 HG LEU A 405 12.739 -24.587 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.446 -25.521 1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.888 -25.150 1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.535 -24.070 0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.442 -24.175 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.623 -22.657 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.350 -22.843 2.865 1.00 0.00 H new ATOM 779 N THR A 406 11.180 -23.634 6.050 1.00 0.00 N ATOM 780 CA THR A 406 11.538 -24.459 7.177 1.00 0.00 C ATOM 781 C THR A 406 10.286 -25.066 7.774 1.00 0.00 C ATOM 782 O THR A 406 10.196 -26.274 7.891 1.00 0.00 O ATOM 783 CB THR A 406 12.290 -23.654 8.261 1.00 0.00 C ATOM 784 OG1 THR A 406 13.369 -22.924 7.650 1.00 0.00 O ATOM 785 CG2 THR A 406 12.866 -24.583 9.329 1.00 0.00 C ATOM 0 H THR A 406 11.344 -22.636 6.183 1.00 0.00 H new ATOM 0 HA THR A 406 12.205 -25.244 6.821 1.00 0.00 H new ATOM 0 HB THR A 406 11.585 -22.969 8.732 1.00 0.00 H new ATOM 0 HG1 THR A 406 13.010 -22.319 6.968 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.390 -23.993 10.080 1.00 0.00 H new ATOM 0 HG22 THR A 406 12.057 -25.138 9.803 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.562 -25.282 8.866 1.00 0.00 H new ATOM 793 N SER A 407 9.299 -24.220 8.071 1.00 0.00 N ATOM 794 CA SER A 407 8.067 -24.660 8.681 1.00 0.00 C ATOM 795 C SER A 407 7.388 -25.739 7.821 1.00 0.00 C ATOM 796 O SER A 407 6.936 -26.758 8.342 1.00 0.00 O ATOM 797 CB SER A 407 7.135 -23.466 8.927 1.00 0.00 C ATOM 798 OG SER A 407 6.015 -23.835 9.715 1.00 0.00 O ATOM 0 H SER A 407 9.341 -23.217 7.892 1.00 0.00 H new ATOM 0 HA SER A 407 8.297 -25.109 9.647 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.686 -22.670 9.427 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.794 -23.067 7.972 1.00 0.00 H new ATOM 0 HG SER A 407 5.442 -23.053 9.855 1.00 0.00 H new ATOM 804 N TRP A 408 7.384 -25.534 6.509 1.00 0.00 N ATOM 805 CA TRP A 408 6.841 -26.487 5.553 1.00 0.00 C ATOM 806 C TRP A 408 7.522 -27.855 5.689 1.00 0.00 C ATOM 807 O TRP A 408 6.851 -28.877 5.844 1.00 0.00 O ATOM 808 CB TRP A 408 6.987 -25.907 4.132 1.00 0.00 C ATOM 809 CG TRP A 408 6.753 -26.862 3.010 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.695 -27.320 2.149 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.519 -27.476 2.619 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.137 -28.172 1.251 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.804 -28.294 1.511 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.207 -27.418 3.093 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.829 -29.046 0.868 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.240 -28.165 2.451 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.556 -28.970 1.353 1.00 0.00 C ATOM 0 H TRP A 408 7.762 -24.692 6.076 1.00 0.00 H new ATOM 0 HA TRP A 408 5.783 -26.649 5.757 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.290 -25.076 4.027 1.00 0.00 H new ATOM 0 HB3 TRP A 408 7.991 -25.496 4.030 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.739 -27.046 2.174 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.637 -28.647 0.499 1.00 0.00 H new ATOM 0 HE3 TRP A 408 3.954 -26.802 3.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.069 -29.667 0.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.220 -28.127 2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.775 -29.545 0.878 1.00 0.00 H new ATOM 828 N GLN A 409 8.844 -27.861 5.693 1.00 0.00 N ATOM 829 CA GLN A 409 9.602 -29.099 5.826 1.00 0.00 C ATOM 830 C GLN A 409 9.490 -29.701 7.232 1.00 0.00 C ATOM 831 O GLN A 409 9.578 -30.918 7.396 1.00 0.00 O ATOM 832 CB GLN A 409 11.067 -28.907 5.441 1.00 0.00 C ATOM 833 CG GLN A 409 11.285 -28.604 3.968 1.00 0.00 C ATOM 834 CD GLN A 409 12.751 -28.462 3.624 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.420 -29.434 3.289 1.00 0.00 O ATOM 836 NE2 GLN A 409 13.251 -27.261 3.670 1.00 0.00 N ATOM 0 H GLN A 409 9.418 -27.022 5.606 1.00 0.00 H new ATOM 0 HA GLN A 409 9.156 -29.808 5.128 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.484 -28.093 6.034 1.00 0.00 H new ATOM 0 HB3 GLN A 409 11.622 -29.808 5.702 1.00 0.00 H new ATOM 0 HG2 GLN A 409 10.848 -29.401 3.366 1.00 0.00 H new ATOM 0 HG3 GLN A 409 10.762 -27.684 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 409 12.665 -26.475 3.953 1.00 0.00 H new ATOM 0 HE22 GLN A 409 14.228 -27.106 3.423 1.00 0.00 H new ATOM 845 N GLU A 410 9.241 -28.859 8.229 1.00 0.00 N ATOM 846 CA GLU A 410 9.130 -29.302 9.618 1.00 0.00 C ATOM 847 C GLU A 410 7.799 -29.980 9.812 1.00 0.00 C ATOM 848 O GLU A 410 7.627 -30.850 10.655 1.00 0.00 O ATOM 849 CB GLU A 410 9.290 -28.118 10.581 1.00 0.00 C ATOM 850 CG GLU A 410 10.696 -27.546 10.637 1.00 0.00 C ATOM 851 CD GLU A 410 11.700 -28.518 11.188 1.00 0.00 C ATOM 852 OE1 GLU A 410 11.863 -28.580 12.426 1.00 0.00 O ATOM 853 OE2 GLU A 410 12.354 -29.231 10.406 1.00 0.00 O ATOM 0 H GLU A 410 9.111 -27.856 8.101 1.00 0.00 H new ATOM 0 HA GLU A 410 9.928 -30.011 9.838 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.600 -27.328 10.285 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.999 -28.437 11.582 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.001 -27.245 9.635 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.693 -26.646 11.252 1.00 0.00 H new ATOM 860 N SER A 411 6.885 -29.592 8.970 1.00 0.00 N ATOM 861 CA SER A 411 5.557 -30.112 8.939 1.00 0.00 C ATOM 862 C SER A 411 5.481 -31.236 7.890 1.00 0.00 C ATOM 863 O SER A 411 4.396 -31.660 7.489 1.00 0.00 O ATOM 864 CB SER A 411 4.639 -28.970 8.553 1.00 0.00 C ATOM 865 OG SER A 411 4.810 -27.858 9.438 1.00 0.00 O ATOM 0 H SER A 411 7.055 -28.878 8.262 1.00 0.00 H new ATOM 0 HA SER A 411 5.265 -30.522 9.906 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.847 -28.661 7.529 1.00 0.00 H new ATOM 0 HB3 SER A 411 3.602 -29.306 8.580 1.00 0.00 H new ATOM 0 HG SER A 411 5.410 -27.201 9.026 1.00 0.00 H new ATOM 871 N GLU A 412 6.664 -31.699 7.478 1.00 0.00 N ATOM 872 CA GLU A 412 6.861 -32.722 6.479 1.00 0.00 C ATOM 873 C GLU A 412 6.382 -32.256 5.109 1.00 0.00 C ATOM 874 O GLU A 412 5.190 -32.330 4.770 1.00 0.00 O ATOM 875 CB GLU A 412 6.238 -34.050 6.885 1.00 0.00 C ATOM 876 CG GLU A 412 6.598 -35.189 5.966 1.00 0.00 C ATOM 877 CD GLU A 412 5.966 -36.468 6.393 1.00 0.00 C ATOM 878 OE1 GLU A 412 6.410 -37.055 7.400 1.00 0.00 O ATOM 879 OE2 GLU A 412 4.990 -36.901 5.756 1.00 0.00 O ATOM 0 H GLU A 412 7.543 -31.347 7.857 1.00 0.00 H new ATOM 0 HA GLU A 412 7.934 -32.899 6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 412 6.556 -34.297 7.898 1.00 0.00 H new ATOM 0 HB3 GLU A 412 5.154 -33.941 6.909 1.00 0.00 H new ATOM 0 HG2 GLU A 412 6.283 -34.950 4.950 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.681 -35.309 5.944 1.00 0.00 H new ATOM 886 N GLY A 413 7.303 -31.737 4.357 1.00 0.00 N ATOM 887 CA GLY A 413 7.016 -31.267 3.047 1.00 0.00 C ATOM 888 C GLY A 413 8.095 -31.682 2.109 1.00 0.00 C ATOM 889 O GLY A 413 9.230 -31.224 2.223 1.00 0.00 O ATOM 0 H GLY A 413 8.277 -31.629 4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 413 6.058 -31.664 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 413 6.926 -30.181 3.053 1.00 0.00 H new ATOM 893 N GLN A 414 7.770 -32.572 1.213 1.00 0.00 N ATOM 894 CA GLN A 414 8.726 -33.063 0.268 1.00 0.00 C ATOM 895 C GLN A 414 8.730 -32.181 -0.958 1.00 0.00 C ATOM 896 O GLN A 414 7.848 -32.281 -1.819 1.00 0.00 O ATOM 897 CB GLN A 414 8.441 -34.525 -0.102 1.00 0.00 C ATOM 898 CG GLN A 414 9.411 -35.109 -1.122 1.00 0.00 C ATOM 899 CD GLN A 414 9.146 -36.569 -1.448 1.00 0.00 C ATOM 900 OE1 GLN A 414 7.910 -36.995 -1.365 1.00 0.00 O flip ATOM 901 NE2 GLN A 414 10.067 -37.309 -1.774 1.00 0.00 N flip ATOM 0 H GLN A 414 6.837 -32.975 1.120 1.00 0.00 H new ATOM 0 HA GLN A 414 9.715 -33.033 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 414 8.474 -35.131 0.803 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.428 -34.598 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 414 9.355 -34.525 -2.040 1.00 0.00 H new ATOM 0 HG3 GLN A 414 10.428 -35.009 -0.742 1.00 0.00 H new ATOM 0 HE21 GLN A 414 11.018 -36.945 -1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 414 9.882 -38.288 -1.990 1.00 0.00 H new ATOM 910 N GLY A 415 9.663 -31.281 -0.985 1.00 0.00 N ATOM 911 CA GLY A 415 9.813 -30.413 -2.097 1.00 0.00 C ATOM 912 C GLY A 415 9.461 -29.005 -1.737 1.00 0.00 C ATOM 913 O GLY A 415 8.978 -28.772 -0.631 1.00 0.00 O ATOM 0 H GLY A 415 10.338 -31.132 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.841 -30.453 -2.456 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.176 -30.752 -2.914 1.00 0.00 H new ATOM 917 N CYS A 416 9.747 -28.059 -2.635 1.00 0.00 N ATOM 918 CA CYS A 416 9.390 -26.661 -2.429 1.00 0.00 C ATOM 919 C CYS A 416 7.873 -26.586 -2.133 1.00 0.00 C ATOM 920 O CYS A 416 7.109 -27.303 -2.748 1.00 0.00 O ATOM 921 CB CYS A 416 9.653 -25.857 -3.704 1.00 0.00 C ATOM 922 SG CYS A 416 11.261 -26.136 -4.575 1.00 0.00 S ATOM 0 H CYS A 416 10.228 -28.242 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 416 9.981 -26.257 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.848 -26.070 -4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.586 -24.798 -3.454 1.00 0.00 H new ATOM 0 HG CYS A 416 11.040 -26.709 -5.721 1.00 0.00 H new ATOM 927 N PRO A 417 7.435 -25.733 -1.213 1.00 0.00 N ATOM 928 CA PRO A 417 6.016 -25.646 -0.813 1.00 0.00 C ATOM 929 C PRO A 417 5.018 -25.502 -1.982 1.00 0.00 C ATOM 930 O PRO A 417 3.959 -26.107 -1.955 1.00 0.00 O ATOM 931 CB PRO A 417 5.954 -24.426 0.112 1.00 0.00 C ATOM 932 CG PRO A 417 7.298 -23.785 0.033 1.00 0.00 C ATOM 933 CD PRO A 417 8.271 -24.818 -0.452 1.00 0.00 C ATOM 0 HA PRO A 417 5.709 -26.577 -0.337 1.00 0.00 H new ATOM 0 HB2 PRO A 417 5.173 -23.735 -0.204 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.722 -24.723 1.135 1.00 0.00 H new ATOM 0 HG2 PRO A 417 7.275 -22.933 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.598 -23.406 1.010 1.00 0.00 H new ATOM 0 HD2 PRO A 417 9.051 -24.376 -1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.769 -25.322 0.376 1.00 0.00 H new ATOM 941 N PHE A 418 5.386 -24.742 -3.007 1.00 0.00 N ATOM 942 CA PHE A 418 4.503 -24.495 -4.157 1.00 0.00 C ATOM 943 C PHE A 418 4.390 -25.734 -5.064 1.00 0.00 C ATOM 944 O PHE A 418 3.324 -26.361 -5.199 1.00 0.00 O ATOM 945 CB PHE A 418 5.053 -23.350 -5.045 1.00 0.00 C ATOM 946 CG PHE A 418 5.178 -21.979 -4.434 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.221 -21.672 -3.576 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.276 -20.975 -4.766 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.350 -20.405 -3.061 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.419 -19.700 -4.247 1.00 0.00 C ATOM 951 CZ PHE A 418 5.454 -19.425 -3.400 1.00 0.00 C ATOM 0 H PHE A 418 6.294 -24.281 -3.071 1.00 0.00 H new ATOM 0 HA PHE A 418 3.530 -24.237 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 418 6.039 -23.648 -5.401 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.409 -23.268 -5.921 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.938 -22.434 -3.310 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.456 -21.192 -5.435 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.162 -20.180 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.714 -18.925 -4.511 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.567 -18.430 -2.995 1.00 0.00 H new ATOM 961 N CYS A 419 5.509 -26.054 -5.654 1.00 0.00 N ATOM 962 CA CYS A 419 5.685 -27.013 -6.716 1.00 0.00 C ATOM 963 C CYS A 419 5.938 -28.435 -6.227 1.00 0.00 C ATOM 964 O CYS A 419 5.605 -29.409 -6.914 1.00 0.00 O ATOM 965 CB CYS A 419 6.891 -26.488 -7.434 1.00 0.00 C ATOM 966 SG CYS A 419 7.929 -25.513 -6.271 1.00 0.00 S ATOM 0 H CYS A 419 6.391 -25.618 -5.385 1.00 0.00 H new ATOM 0 HA CYS A 419 4.787 -27.101 -7.328 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.469 -27.315 -7.847 1.00 0.00 H new ATOM 0 HB3 CYS A 419 6.584 -25.864 -8.273 1.00 0.00 H new ATOM 0 HG CYS A 419 9.101 -26.066 -6.167 1.00 0.00 H new ATOM 971 N ARG A 420 6.530 -28.535 -5.046 1.00 0.00 N ATOM 972 CA ARG A 420 6.940 -29.800 -4.431 1.00 0.00 C ATOM 973 C ARG A 420 8.076 -30.475 -5.189 1.00 0.00 C ATOM 974 O ARG A 420 8.285 -31.682 -5.088 1.00 0.00 O ATOM 975 CB ARG A 420 5.764 -30.748 -4.173 1.00 0.00 C ATOM 976 CG ARG A 420 5.007 -30.444 -2.896 1.00 0.00 C ATOM 977 CD ARG A 420 3.821 -31.369 -2.734 1.00 0.00 C ATOM 978 NE ARG A 420 3.303 -31.378 -1.355 1.00 0.00 N ATOM 979 CZ ARG A 420 2.004 -31.442 -1.008 1.00 0.00 C ATOM 980 NH1 ARG A 420 1.050 -31.297 -1.924 1.00 0.00 N ATOM 981 NH2 ARG A 420 1.666 -31.621 0.272 1.00 0.00 N ATOM 0 H ARG A 420 6.746 -27.721 -4.470 1.00 0.00 H new ATOM 0 HA ARG A 420 7.335 -29.540 -3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.074 -30.695 -5.015 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.136 -31.772 -4.130 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.674 -30.549 -2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.666 -29.409 -2.909 1.00 0.00 H new ATOM 0 HD2 ARG A 420 3.028 -31.062 -3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 420 4.111 -32.381 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 420 3.986 -31.332 -0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 420 1.300 -31.136 -2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 420 0.069 -31.347 -1.651 1.00 0.00 H new ATOM 0 HH21 ARG A 420 2.392 -31.709 0.984 1.00 0.00 H new ATOM 0 HH22 ARG A 420 0.682 -31.670 0.538 1.00 0.00 H new ATOM 995 N CYS A 421 8.846 -29.670 -5.881 1.00 0.00 N ATOM 996 CA CYS A 421 9.964 -30.145 -6.645 1.00 0.00 C ATOM 997 C CYS A 421 11.237 -30.198 -5.773 1.00 0.00 C ATOM 998 O CYS A 421 11.187 -29.954 -4.582 1.00 0.00 O ATOM 999 CB CYS A 421 10.171 -29.192 -7.798 1.00 0.00 C ATOM 1000 SG CYS A 421 10.455 -27.484 -7.233 1.00 0.00 S ATOM 0 H CYS A 421 8.710 -28.660 -5.927 1.00 0.00 H new ATOM 0 HA CYS A 421 9.766 -31.154 -7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 421 11.022 -29.523 -8.393 1.00 0.00 H new ATOM 0 HB3 CYS A 421 9.298 -29.217 -8.450 1.00 0.00 H new ATOM 0 HG CYS A 421 11.733 -27.268 -7.129 1.00 0.00 H new ATOM 1005 N GLU A 422 12.353 -30.427 -6.427 1.00 0.00 N ATOM 1006 CA GLU A 422 13.691 -30.601 -5.839 1.00 0.00 C ATOM 1007 C GLU A 422 14.090 -29.612 -4.730 1.00 0.00 C ATOM 1008 O GLU A 422 13.831 -28.416 -4.815 1.00 0.00 O ATOM 1009 CB GLU A 422 14.711 -30.506 -6.960 1.00 0.00 C ATOM 1010 CG GLU A 422 14.542 -31.583 -8.003 1.00 0.00 C ATOM 1011 CD GLU A 422 15.560 -31.499 -9.084 1.00 0.00 C ATOM 1012 OE1 GLU A 422 16.625 -32.111 -8.958 1.00 0.00 O ATOM 1013 OE2 GLU A 422 15.308 -30.818 -10.100 1.00 0.00 O ATOM 0 H GLU A 422 12.368 -30.504 -7.444 1.00 0.00 H new ATOM 0 HA GLU A 422 13.665 -31.573 -5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.628 -29.530 -7.437 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.714 -30.571 -6.538 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.606 -32.560 -7.524 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.546 -31.507 -8.440 1.00 0.00 H new ATOM 1020 N ILE A 423 14.704 -30.157 -3.688 1.00 0.00 N ATOM 1021 CA ILE A 423 15.363 -29.390 -2.638 1.00 0.00 C ATOM 1022 C ILE A 423 16.721 -30.040 -2.382 1.00 0.00 C ATOM 1023 O ILE A 423 16.797 -31.111 -1.779 1.00 0.00 O ATOM 1024 CB ILE A 423 14.576 -29.346 -1.283 1.00 0.00 C ATOM 1025 CG1 ILE A 423 13.198 -28.715 -1.452 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.373 -28.571 -0.218 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.402 -28.674 -0.168 1.00 0.00 C ATOM 0 H ILE A 423 14.759 -31.166 -3.546 1.00 0.00 H new ATOM 0 HA ILE A 423 15.435 -28.360 -2.986 1.00 0.00 H new ATOM 0 HB ILE A 423 14.441 -30.377 -0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.314 -27.700 -1.833 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.638 -29.275 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.810 -28.552 0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.332 -29.062 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.542 -27.550 -0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.432 -28.214 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 423 12.256 -29.689 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.943 -28.090 0.577 1.00 0.00 H new ATOM 1039 N LYS A 424 17.757 -29.456 -2.916 1.00 0.00 N ATOM 1040 CA LYS A 424 19.112 -29.939 -2.714 1.00 0.00 C ATOM 1041 C LYS A 424 19.865 -29.003 -1.796 1.00 0.00 C ATOM 1042 O LYS A 424 20.708 -29.433 -1.000 1.00 0.00 O ATOM 1043 CB LYS A 424 19.866 -30.061 -4.044 1.00 0.00 C ATOM 1044 CG LYS A 424 19.347 -31.147 -4.977 1.00 0.00 C ATOM 1045 CD LYS A 424 20.069 -31.127 -6.327 1.00 0.00 C ATOM 1046 CE LYS A 424 21.561 -31.429 -6.207 1.00 0.00 C ATOM 1047 NZ LYS A 424 22.252 -31.331 -7.512 1.00 0.00 N ATOM 0 H LYS A 424 17.695 -28.627 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 424 19.047 -30.928 -2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.817 -29.103 -4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 424 20.917 -30.256 -3.833 1.00 0.00 H new ATOM 0 HG2 LYS A 424 19.478 -32.122 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 424 18.277 -31.011 -5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 424 19.608 -31.858 -6.991 1.00 0.00 H new ATOM 0 HD3 LYS A 424 19.937 -30.149 -6.789 1.00 0.00 H new ATOM 0 HE2 LYS A 424 22.016 -30.733 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 424 21.697 -32.431 -5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 23.262 -31.543 -7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 21.835 -32.013 -8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 22.145 -30.368 -7.890 1.00 0.00 H new ATOM 1061 N GLY A 425 19.557 -27.732 -1.890 1.00 0.00 N ATOM 1062 CA GLY A 425 20.240 -26.768 -1.089 1.00 0.00 C ATOM 1063 C GLY A 425 19.455 -25.514 -0.946 1.00 0.00 C ATOM 1064 O GLY A 425 18.417 -25.358 -1.590 1.00 0.00 O ATOM 0 H GLY A 425 18.842 -27.352 -2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.436 -27.188 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.207 -26.542 -1.538 1.00 0.00 H new ATOM 1068 N THR A 426 19.928 -24.631 -0.123 1.00 0.00 N ATOM 1069 CA THR A 426 19.280 -23.375 0.122 1.00 0.00 C ATOM 1070 C THR A 426 20.303 -22.261 0.193 1.00 0.00 C ATOM 1071 O THR A 426 21.221 -22.309 1.021 1.00 0.00 O ATOM 1072 CB THR A 426 18.468 -23.418 1.431 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.263 -23.995 2.493 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.181 -24.204 1.260 1.00 0.00 C ATOM 0 H THR A 426 20.789 -24.762 0.408 1.00 0.00 H new ATOM 0 HA THR A 426 18.596 -23.184 -0.705 1.00 0.00 H new ATOM 0 HB THR A 426 18.205 -22.393 1.694 1.00 0.00 H new ATOM 0 HG1 THR A 426 20.199 -23.726 2.384 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.633 -24.214 2.202 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.569 -23.736 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.416 -25.227 0.966 1.00 0.00 H new ATOM 1082 N GLU A 427 20.164 -21.288 -0.661 1.00 0.00 N ATOM 1083 CA GLU A 427 21.073 -20.163 -0.690 1.00 0.00 C ATOM 1084 C GLU A 427 20.320 -18.868 -0.456 1.00 0.00 C ATOM 1085 O GLU A 427 19.230 -18.695 -0.987 1.00 0.00 O ATOM 1086 CB GLU A 427 21.813 -20.082 -2.026 1.00 0.00 C ATOM 1087 CG GLU A 427 22.751 -21.238 -2.298 1.00 0.00 C ATOM 1088 CD GLU A 427 23.822 -21.380 -1.246 1.00 0.00 C ATOM 1089 OE1 GLU A 427 24.589 -20.434 -1.019 1.00 0.00 O ATOM 1090 OE2 GLU A 427 23.928 -22.456 -0.629 1.00 0.00 O ATOM 0 H GLU A 427 19.421 -21.246 -1.358 1.00 0.00 H new ATOM 0 HA GLU A 427 21.803 -20.310 0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.079 -20.030 -2.830 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.384 -19.154 -2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 427 22.176 -22.162 -2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 427 23.220 -21.098 -3.272 1.00 0.00 H new ATOM 1097 N PRO A 428 20.860 -17.969 0.379 1.00 0.00 N ATOM 1098 CA PRO A 428 20.277 -16.643 0.606 1.00 0.00 C ATOM 1099 C PRO A 428 20.205 -15.832 -0.690 1.00 0.00 C ATOM 1100 O PRO A 428 21.136 -15.869 -1.514 1.00 0.00 O ATOM 1101 CB PRO A 428 21.250 -15.972 1.578 1.00 0.00 C ATOM 1102 CG PRO A 428 21.965 -17.091 2.236 1.00 0.00 C ATOM 1103 CD PRO A 428 22.047 -18.189 1.216 1.00 0.00 C ATOM 0 HA PRO A 428 19.257 -16.709 0.985 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.943 -15.315 1.052 1.00 0.00 H new ATOM 0 HB3 PRO A 428 20.720 -15.359 2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 428 22.960 -16.783 2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 428 21.432 -17.425 3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 428 22.966 -18.128 0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.031 -19.173 1.684 1.00 0.00 H new