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 -174:sc= -2.08! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -1.63! C(o=-7.1!,f=-21!) USER MOD Set 1.3: A 416 CYS SG : rot 106:sc= 1.09! USER MOD Set 1.4: A 419 CYS SG : rot 129:sc= -5.48! USER MOD Set 1.5: A 421 CYS SG : rot 104:sc= 1.06! USER MOD Set 2.1: A 381 CYS SG : rot -155:sc= -4.19! USER MOD Set 2.2: A 384 CYS SG : rot -135:sc= -2.95! USER MOD Set 2.3: A 387 ASN : amide:sc= -0.031 K(o=-14,f=-15) USER MOD Set 2.4: A 401 CYS SG : rot -110:sc= -4.13! USER MOD Set 2.5: A 403 SER OG : rot 180:sc= 0 USER MOD Set 2.6: A 404 CYS SG : rot 73:sc= -3! USER MOD Single : A 382 LYS NZ :NH3+ -166:sc= -0.0436 (180deg=-0.236) USER MOD Single : A 389 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.238) USER MOD Single : A 392 LYS NZ :NH3+ 155:sc= 0.166 (180deg=-1.52!) USER MOD Single : A 400 MET CE :methyl -126:sc= -1.15 (180deg=-2.68) USER MOD Single : A 402 THR OG1 : rot 118:sc= -0.631! USER MOD Single : A 406 THR OG1 : rot 81:sc= 1.25 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -0.36 X(o=-0.36,f=0) USER MOD Single : A 411 SER OG : rot 99:sc= 1.24 USER MOD Single : A 414 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 426 THR OG1 : rot 40:sc= 0.00346 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.433 -9.721 -1.361 1.00 0.00 N ATOM 395 CA LEU A 380 8.829 -10.483 -0.285 1.00 0.00 C ATOM 396 C LEU A 380 8.643 -11.934 -0.629 1.00 0.00 C ATOM 397 O LEU A 380 8.802 -12.359 -1.772 1.00 0.00 O ATOM 398 CB LEU A 380 7.473 -9.900 0.171 1.00 0.00 C ATOM 399 CG LEU A 380 7.471 -8.515 0.839 1.00 0.00 C ATOM 400 CD1 LEU A 380 6.046 -8.102 1.177 1.00 0.00 C ATOM 401 CD2 LEU A 380 8.310 -8.517 2.104 1.00 0.00 C ATOM 0 HA LEU A 380 9.541 -10.407 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.820 -9.851 -0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 380 7.023 -10.607 0.867 1.00 0.00 H new ATOM 0 HG LEU A 380 7.903 -7.802 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 380 6.054 -7.120 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 380 5.453 -8.060 0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 380 5.609 -8.830 1.860 1.00 0.00 H new ATOM 0 HD21 LEU A 380 8.290 -7.525 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 380 7.905 -9.244 2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 380 9.338 -8.784 1.858 1.00 0.00 H new ATOM 413 N CYS A 381 8.336 -12.687 0.384 1.00 0.00 N ATOM 414 CA CYS A 381 7.988 -14.051 0.260 1.00 0.00 C ATOM 415 C CYS A 381 6.518 -14.102 -0.126 1.00 0.00 C ATOM 416 O CYS A 381 5.678 -13.646 0.639 1.00 0.00 O ATOM 417 CB CYS A 381 8.219 -14.715 1.616 1.00 0.00 C ATOM 418 SG CYS A 381 7.579 -16.438 1.842 1.00 0.00 S ATOM 0 H CYS A 381 8.324 -12.348 1.346 1.00 0.00 H new ATOM 0 HA CYS A 381 8.582 -14.569 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.292 -14.727 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.766 -14.085 2.381 1.00 0.00 H new ATOM 0 HG CYS A 381 7.358 -16.657 3.104 1.00 0.00 H new ATOM 423 N LYS A 382 6.209 -14.648 -1.294 1.00 0.00 N ATOM 424 CA LYS A 382 4.830 -14.663 -1.797 1.00 0.00 C ATOM 425 C LYS A 382 3.898 -15.480 -0.882 1.00 0.00 C ATOM 426 O LYS A 382 2.709 -15.189 -0.774 1.00 0.00 O ATOM 427 CB LYS A 382 4.776 -15.231 -3.228 1.00 0.00 C ATOM 428 CG LYS A 382 3.422 -15.057 -3.891 1.00 0.00 C ATOM 429 CD LYS A 382 3.367 -15.674 -5.272 1.00 0.00 C ATOM 430 CE LYS A 382 2.003 -15.444 -5.914 1.00 0.00 C ATOM 431 NZ LYS A 382 0.895 -16.018 -5.118 1.00 0.00 N ATOM 0 H LYS A 382 6.889 -15.087 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 382 4.482 -13.630 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.536 -14.740 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.026 -16.292 -3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 382 2.654 -15.509 -3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 382 3.190 -13.994 -3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 382 4.147 -15.242 -5.899 1.00 0.00 H new ATOM 0 HD3 LYS A 382 3.567 -16.743 -5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 382 1.840 -14.373 -6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 382 1.996 -15.885 -6.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 0.031 -16.048 -5.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 1.145 -16.982 -4.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 0.729 -15.428 -4.278 1.00 0.00 H new ATOM 445 N ILE A 383 4.469 -16.463 -0.196 1.00 0.00 N ATOM 446 CA ILE A 383 3.700 -17.377 0.649 1.00 0.00 C ATOM 447 C ILE A 383 3.039 -16.629 1.795 1.00 0.00 C ATOM 448 O ILE A 383 1.832 -16.744 2.015 1.00 0.00 O ATOM 449 CB ILE A 383 4.596 -18.481 1.265 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.418 -19.161 0.181 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.734 -19.517 1.997 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.401 -20.178 0.701 1.00 0.00 C ATOM 0 H ILE A 383 5.472 -16.651 -0.207 1.00 0.00 H new ATOM 0 HA ILE A 383 2.948 -17.832 0.004 1.00 0.00 H new ATOM 0 HB ILE A 383 5.274 -18.017 1.981 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.742 -19.651 -0.520 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.961 -18.400 -0.379 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.376 -20.287 2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.174 -19.027 2.794 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.039 -19.974 1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.947 -20.617 -0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.103 -19.692 1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.865 -20.962 1.236 1.00 0.00 H new ATOM 464 N CYS A 384 3.818 -15.847 2.491 1.00 0.00 N ATOM 465 CA CYS A 384 3.350 -15.187 3.671 1.00 0.00 C ATOM 466 C CYS A 384 3.024 -13.722 3.422 1.00 0.00 C ATOM 467 O CYS A 384 2.109 -13.173 4.041 1.00 0.00 O ATOM 468 CB CYS A 384 4.402 -15.367 4.780 1.00 0.00 C ATOM 469 SG CYS A 384 6.155 -15.187 4.197 1.00 0.00 S ATOM 0 H CYS A 384 4.791 -15.652 2.254 1.00 0.00 H new ATOM 0 HA CYS A 384 2.411 -15.641 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.215 -14.635 5.566 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.278 -16.354 5.227 1.00 0.00 H new ATOM 0 HG CYS A 384 6.879 -16.145 4.696 1.00 0.00 H new ATOM 474 N ALA A 385 3.768 -13.104 2.484 1.00 0.00 N ATOM 475 CA ALA A 385 3.679 -11.670 2.171 1.00 0.00 C ATOM 476 C ALA A 385 3.996 -10.867 3.426 1.00 0.00 C ATOM 477 O ALA A 385 3.549 -9.731 3.610 1.00 0.00 O ATOM 478 CB ALA A 385 2.309 -11.304 1.590 1.00 0.00 C ATOM 0 H ALA A 385 4.457 -13.597 1.916 1.00 0.00 H new ATOM 0 HA ALA A 385 4.411 -11.425 1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 385 2.280 -10.237 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 385 2.141 -11.867 0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.530 -11.547 2.313 1.00 0.00 H new ATOM 484 N GLU A 386 4.811 -11.462 4.257 1.00 0.00 N ATOM 485 CA GLU A 386 5.140 -10.897 5.525 1.00 0.00 C ATOM 486 C GLU A 386 6.641 -10.738 5.607 1.00 0.00 C ATOM 487 O GLU A 386 7.153 -9.649 5.823 1.00 0.00 O ATOM 488 CB GLU A 386 4.656 -11.840 6.629 1.00 0.00 C ATOM 489 CG GLU A 386 4.449 -11.174 7.965 1.00 0.00 C ATOM 490 CD GLU A 386 3.325 -10.182 7.897 1.00 0.00 C ATOM 491 OE1 GLU A 386 2.154 -10.606 7.881 1.00 0.00 O ATOM 492 OE2 GLU A 386 3.584 -8.967 7.817 1.00 0.00 O ATOM 0 H GLU A 386 5.264 -12.356 4.066 1.00 0.00 H new ATOM 0 HA GLU A 386 4.662 -9.925 5.646 1.00 0.00 H new ATOM 0 HB2 GLU A 386 3.718 -12.298 6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.380 -12.646 6.746 1.00 0.00 H new ATOM 0 HG2 GLU A 386 4.230 -11.927 8.722 1.00 0.00 H new ATOM 0 HG3 GLU A 386 5.366 -10.671 8.272 1.00 0.00 H new ATOM 499 N ASN A 387 7.339 -11.831 5.410 1.00 0.00 N ATOM 500 CA ASN A 387 8.784 -11.818 5.472 1.00 0.00 C ATOM 501 C ASN A 387 9.337 -11.572 4.101 1.00 0.00 C ATOM 502 O ASN A 387 8.663 -11.858 3.089 1.00 0.00 O ATOM 503 CB ASN A 387 9.339 -13.148 5.997 1.00 0.00 C ATOM 504 CG ASN A 387 8.858 -13.515 7.380 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.549 -12.657 8.195 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.809 -14.787 7.655 1.00 0.00 N ATOM 0 H ASN A 387 6.930 -12.743 5.205 1.00 0.00 H new ATOM 0 HA ASN A 387 9.083 -11.025 6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 387 9.062 -13.943 5.305 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.428 -13.097 6.005 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.505 -15.098 8.578 1.00 0.00 H new ATOM 0 HD22 ASN A 387 9.075 -15.472 6.948 1.00 0.00 H new ATOM 513 N ASP A 388 10.542 -11.048 4.042 1.00 0.00 N ATOM 514 CA ASP A 388 11.203 -10.810 2.772 1.00 0.00 C ATOM 515 C ASP A 388 11.722 -12.133 2.249 1.00 0.00 C ATOM 516 O ASP A 388 11.893 -13.092 3.014 1.00 0.00 O ATOM 517 CB ASP A 388 12.375 -9.798 2.865 1.00 0.00 C ATOM 518 CG ASP A 388 12.027 -8.465 3.511 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.056 -8.379 4.756 1.00 0.00 O ATOM 520 OD2 ASP A 388 11.780 -7.468 2.801 1.00 0.00 O ATOM 0 H ASP A 388 11.088 -10.777 4.860 1.00 0.00 H new ATOM 0 HA ASP A 388 10.468 -10.370 2.098 1.00 0.00 H new ATOM 0 HB2 ASP A 388 13.187 -10.257 3.430 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.752 -9.610 1.860 1.00 0.00 H new ATOM 525 N LYS A 389 11.972 -12.181 0.992 1.00 0.00 N ATOM 526 CA LYS A 389 12.401 -13.380 0.306 1.00 0.00 C ATOM 527 C LYS A 389 13.895 -13.567 0.552 1.00 0.00 C ATOM 528 O LYS A 389 14.720 -12.901 -0.080 1.00 0.00 O ATOM 529 CB LYS A 389 12.145 -13.139 -1.154 1.00 0.00 C ATOM 530 CG LYS A 389 12.107 -14.313 -2.067 1.00 0.00 C ATOM 531 CD LYS A 389 11.839 -13.822 -3.478 1.00 0.00 C ATOM 532 CE LYS A 389 13.032 -13.057 -4.050 1.00 0.00 C ATOM 533 NZ LYS A 389 12.739 -12.489 -5.370 1.00 0.00 N ATOM 0 H LYS A 389 11.886 -11.371 0.378 1.00 0.00 H new ATOM 0 HA LYS A 389 11.875 -14.270 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 389 11.192 -12.618 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 389 12.915 -12.459 -1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 389 13.053 -14.853 -2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 389 11.329 -15.010 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 389 11.610 -14.672 -4.121 1.00 0.00 H new ATOM 0 HD3 LYS A 389 10.960 -13.177 -3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 389 13.312 -12.257 -3.365 1.00 0.00 H new ATOM 0 HE3 LYS A 389 13.889 -13.726 -4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 13.624 -12.173 -5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 12.289 -13.212 -5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 12.096 -11.678 -5.264 1.00 0.00 H new ATOM 547 N ASP A 390 14.240 -14.429 1.479 1.00 0.00 N ATOM 548 CA ASP A 390 15.636 -14.575 1.862 1.00 0.00 C ATOM 549 C ASP A 390 16.230 -15.885 1.383 1.00 0.00 C ATOM 550 O ASP A 390 17.451 -16.076 1.458 1.00 0.00 O ATOM 551 CB ASP A 390 15.815 -14.460 3.394 1.00 0.00 C ATOM 552 CG ASP A 390 15.359 -15.690 4.166 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.141 -15.924 4.294 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.221 -16.436 4.683 1.00 0.00 O ATOM 0 H ASP A 390 13.589 -15.034 1.979 1.00 0.00 H new ATOM 0 HA ASP A 390 16.171 -13.759 1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.867 -14.275 3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.258 -13.593 3.750 1.00 0.00 H new ATOM 559 N VAL A 391 15.417 -16.777 0.856 1.00 0.00 N ATOM 560 CA VAL A 391 15.941 -18.081 0.488 1.00 0.00 C ATOM 561 C VAL A 391 15.596 -18.476 -0.947 1.00 0.00 C ATOM 562 O VAL A 391 14.479 -18.244 -1.445 1.00 0.00 O ATOM 563 CB VAL A 391 15.510 -19.209 1.479 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.039 -19.561 1.356 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.383 -20.444 1.329 1.00 0.00 C ATOM 0 H VAL A 391 14.423 -16.634 0.676 1.00 0.00 H new ATOM 0 HA VAL A 391 17.024 -17.977 0.553 1.00 0.00 H new ATOM 0 HB VAL A 391 15.657 -18.811 2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.793 -20.350 2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.435 -18.679 1.569 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.831 -19.907 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.056 -21.209 2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.299 -20.827 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.421 -20.183 1.534 1.00 0.00 H new ATOM 575 N LYS A 392 16.579 -19.006 -1.597 1.00 0.00 N ATOM 576 CA LYS A 392 16.497 -19.537 -2.909 1.00 0.00 C ATOM 577 C LYS A 392 16.753 -21.031 -2.810 1.00 0.00 C ATOM 578 O LYS A 392 17.813 -21.459 -2.338 1.00 0.00 O ATOM 579 CB LYS A 392 17.536 -18.815 -3.796 1.00 0.00 C ATOM 580 CG LYS A 392 17.807 -19.411 -5.171 1.00 0.00 C ATOM 581 CD LYS A 392 18.583 -18.408 -6.031 1.00 0.00 C ATOM 582 CE LYS A 392 19.190 -19.033 -7.286 1.00 0.00 C ATOM 583 NZ LYS A 392 18.236 -19.853 -8.039 1.00 0.00 N ATOM 0 H LYS A 392 17.515 -19.082 -1.198 1.00 0.00 H new ATOM 0 HA LYS A 392 15.518 -19.383 -3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.207 -17.785 -3.933 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.479 -18.779 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.377 -20.335 -5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.866 -19.668 -5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 392 17.916 -17.597 -6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.379 -17.965 -5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 392 19.569 -18.241 -7.932 1.00 0.00 H new ATOM 0 HE3 LYS A 392 20.044 -19.648 -7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 18.528 -19.898 -9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 18.214 -20.814 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 17.288 -19.430 -7.975 1.00 0.00 H new ATOM 597 N ILE A 393 15.774 -21.812 -3.176 1.00 0.00 N ATOM 598 CA ILE A 393 15.889 -23.247 -3.123 1.00 0.00 C ATOM 599 C ILE A 393 16.647 -23.718 -4.339 1.00 0.00 C ATOM 600 O ILE A 393 16.204 -23.530 -5.455 1.00 0.00 O ATOM 601 CB ILE A 393 14.495 -23.968 -3.071 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.740 -23.704 -1.752 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.638 -25.463 -3.296 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.149 -22.321 -1.598 1.00 0.00 C ATOM 0 H ILE A 393 14.875 -21.474 -3.519 1.00 0.00 H new ATOM 0 HA ILE A 393 16.417 -23.502 -2.204 1.00 0.00 H new ATOM 0 HB ILE A 393 13.903 -23.542 -3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.936 -24.434 -1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.424 -23.881 -0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.655 -25.933 -3.254 1.00 0.00 H new ATOM 0 HG22 ILE A 393 15.085 -25.643 -4.274 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.277 -25.888 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.642 -22.247 -0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 393 13.945 -21.578 -1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.433 -22.140 -2.400 1.00 0.00 H new ATOM 616 N GLU A 394 17.771 -24.304 -4.114 1.00 0.00 N ATOM 617 CA GLU A 394 18.630 -24.766 -5.166 1.00 0.00 C ATOM 618 C GLU A 394 18.492 -26.267 -5.359 1.00 0.00 C ATOM 619 O GLU A 394 18.209 -26.995 -4.404 1.00 0.00 O ATOM 620 CB GLU A 394 20.068 -24.379 -4.853 1.00 0.00 C ATOM 621 CG GLU A 394 20.302 -22.887 -4.936 1.00 0.00 C ATOM 622 CD GLU A 394 20.160 -22.377 -6.348 1.00 0.00 C ATOM 623 OE1 GLU A 394 19.028 -22.090 -6.797 1.00 0.00 O ATOM 624 OE2 GLU A 394 21.196 -22.256 -7.039 1.00 0.00 O ATOM 0 H GLU A 394 18.133 -24.483 -3.177 1.00 0.00 H new ATOM 0 HA GLU A 394 18.336 -24.292 -6.102 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.324 -24.728 -3.853 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.736 -24.887 -5.549 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.592 -22.371 -4.290 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.300 -22.654 -4.564 1.00 0.00 H new ATOM 631 N PRO A 395 18.658 -26.757 -6.605 1.00 0.00 N ATOM 632 CA PRO A 395 18.959 -25.915 -7.775 1.00 0.00 C ATOM 633 C PRO A 395 17.684 -25.411 -8.460 1.00 0.00 C ATOM 634 O PRO A 395 17.740 -24.743 -9.496 1.00 0.00 O ATOM 635 CB PRO A 395 19.703 -26.886 -8.683 1.00 0.00 C ATOM 636 CG PRO A 395 19.082 -28.219 -8.407 1.00 0.00 C ATOM 637 CD PRO A 395 18.588 -28.187 -6.978 1.00 0.00 C ATOM 0 HA PRO A 395 19.519 -25.015 -7.521 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.595 -26.609 -9.732 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.771 -26.894 -8.464 1.00 0.00 H new ATOM 0 HG2 PRO A 395 18.259 -28.412 -9.096 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.808 -29.020 -8.546 1.00 0.00 H new ATOM 0 HD2 PRO A 395 17.571 -28.570 -6.899 1.00 0.00 H new ATOM 0 HD3 PRO A 395 19.211 -28.800 -6.327 1.00 0.00 H new ATOM 645 N CYS A 396 16.560 -25.746 -7.844 1.00 0.00 N ATOM 646 CA CYS A 396 15.215 -25.414 -8.292 1.00 0.00 C ATOM 647 C CYS A 396 15.086 -23.940 -8.761 1.00 0.00 C ATOM 648 O CYS A 396 14.643 -23.652 -9.884 1.00 0.00 O ATOM 649 CB CYS A 396 14.280 -25.682 -7.112 1.00 0.00 C ATOM 650 SG CYS A 396 12.533 -25.252 -7.359 1.00 0.00 S ATOM 0 H CYS A 396 16.561 -26.282 -6.976 1.00 0.00 H new ATOM 0 HA CYS A 396 14.959 -26.023 -9.159 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.340 -26.741 -6.861 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.650 -25.129 -6.249 1.00 0.00 H new ATOM 0 HG CYS A 396 11.886 -25.406 -6.242 1.00 0.00 H new ATOM 655 N GLY A 397 15.484 -23.031 -7.913 1.00 0.00 N ATOM 656 CA GLY A 397 15.405 -21.642 -8.217 1.00 0.00 C ATOM 657 C GLY A 397 14.117 -21.020 -7.743 1.00 0.00 C ATOM 658 O GLY A 397 13.725 -19.948 -8.215 1.00 0.00 O ATOM 0 H GLY A 397 15.871 -23.240 -6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.246 -21.124 -7.756 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.497 -21.503 -9.294 1.00 0.00 H new ATOM 662 N HIS A 398 13.447 -21.674 -6.826 1.00 0.00 N ATOM 663 CA HIS A 398 12.236 -21.108 -6.274 1.00 0.00 C ATOM 664 C HIS A 398 12.568 -20.234 -5.106 1.00 0.00 C ATOM 665 O HIS A 398 13.498 -20.526 -4.344 1.00 0.00 O ATOM 666 CB HIS A 398 11.143 -22.154 -5.987 1.00 0.00 C ATOM 667 CG HIS A 398 10.545 -22.712 -7.258 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.574 -23.698 -7.319 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.818 -22.389 -8.549 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.310 -23.938 -8.624 1.00 0.00 C ATOM 671 NE2 HIS A 398 10.043 -23.168 -9.403 1.00 0.00 N ATOM 0 H HIS A 398 13.712 -22.584 -6.449 1.00 0.00 H new ATOM 0 HA HIS A 398 11.781 -20.475 -7.036 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.566 -22.968 -5.398 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.356 -21.700 -5.385 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.136 -24.161 -6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.529 -21.640 -8.865 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.594 -24.664 -8.980 1.00 0.00 H new ATOM 679 N LEU A 399 11.846 -19.166 -4.992 1.00 0.00 N ATOM 680 CA LEU A 399 12.191 -18.100 -4.081 1.00 0.00 C ATOM 681 C LEU A 399 11.078 -17.872 -3.059 1.00 0.00 C ATOM 682 O LEU A 399 9.893 -17.968 -3.404 1.00 0.00 O ATOM 683 CB LEU A 399 12.399 -16.851 -4.919 1.00 0.00 C ATOM 684 CG LEU A 399 13.335 -17.003 -6.124 1.00 0.00 C ATOM 685 CD1 LEU A 399 13.254 -15.786 -7.015 1.00 0.00 C ATOM 686 CD2 LEU A 399 14.764 -17.228 -5.668 1.00 0.00 C ATOM 0 H LEU A 399 10.994 -18.999 -5.527 1.00 0.00 H new ATOM 0 HA LEU A 399 13.092 -18.354 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.427 -16.512 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 399 12.793 -16.065 -4.274 1.00 0.00 H new ATOM 0 HG LEU A 399 13.015 -17.874 -6.696 1.00 0.00 H new ATOM 0 HD11 LEU A 399 13.925 -15.912 -7.865 1.00 0.00 H new ATOM 0 HD12 LEU A 399 12.232 -15.666 -7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 399 13.547 -14.901 -6.450 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.411 -17.333 -6.539 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.094 -16.377 -5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 399 14.815 -18.135 -5.066 1.00 0.00 H new ATOM 698 N MET A 400 11.465 -17.520 -1.819 1.00 0.00 N ATOM 699 CA MET A 400 10.538 -17.369 -0.681 1.00 0.00 C ATOM 700 C MET A 400 11.356 -17.038 0.565 1.00 0.00 C ATOM 701 O MET A 400 12.540 -16.712 0.446 1.00 0.00 O ATOM 702 CB MET A 400 9.767 -18.684 -0.465 1.00 0.00 C ATOM 703 CG MET A 400 10.657 -19.870 -0.112 1.00 0.00 C ATOM 704 SD MET A 400 9.813 -21.447 -0.274 1.00 0.00 S ATOM 705 CE MET A 400 9.557 -21.487 -2.053 1.00 0.00 C ATOM 0 H MET A 400 12.437 -17.331 -1.576 1.00 0.00 H new ATOM 0 HA MET A 400 9.823 -16.571 -0.881 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.038 -18.540 0.332 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.207 -18.919 -1.370 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.535 -19.865 -0.759 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.015 -19.758 0.912 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.500 -21.649 -2.265 1.00 0.00 H new ATOM 0 HE2 MET A 400 9.873 -20.538 -2.487 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.143 -22.297 -2.487 1.00 0.00 H new ATOM 715 N CYS A 401 10.746 -17.081 1.739 1.00 0.00 N ATOM 716 CA CYS A 401 11.490 -16.892 2.962 1.00 0.00 C ATOM 717 C CYS A 401 11.719 -18.235 3.638 1.00 0.00 C ATOM 718 O CYS A 401 10.874 -19.156 3.536 1.00 0.00 O ATOM 719 CB CYS A 401 10.808 -15.886 3.914 1.00 0.00 C ATOM 720 SG CYS A 401 9.091 -16.297 4.439 1.00 0.00 S ATOM 0 H CYS A 401 9.747 -17.244 1.865 1.00 0.00 H new ATOM 0 HA CYS A 401 12.456 -16.458 2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.425 -15.788 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.793 -14.911 3.428 1.00 0.00 H new ATOM 0 HG CYS A 401 8.258 -15.462 3.891 1.00 0.00 H new ATOM 725 N THR A 402 12.843 -18.355 4.306 1.00 0.00 N ATOM 726 CA THR A 402 13.242 -19.574 4.974 1.00 0.00 C ATOM 727 C THR A 402 12.231 -19.979 6.058 1.00 0.00 C ATOM 728 O THR A 402 12.054 -21.167 6.334 1.00 0.00 O ATOM 729 CB THR A 402 14.658 -19.425 5.581 1.00 0.00 C ATOM 730 OG1 THR A 402 15.537 -18.945 4.573 1.00 0.00 O ATOM 731 CG2 THR A 402 15.187 -20.766 6.061 1.00 0.00 C ATOM 0 H THR A 402 13.518 -17.596 4.403 1.00 0.00 H new ATOM 0 HA THR A 402 13.264 -20.368 4.227 1.00 0.00 H new ATOM 0 HB THR A 402 14.602 -18.737 6.424 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.893 -18.071 4.838 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.183 -20.634 6.483 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.520 -21.168 6.824 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.238 -21.459 5.221 1.00 0.00 H new ATOM 739 N SER A 403 11.546 -19.001 6.632 1.00 0.00 N ATOM 740 CA SER A 403 10.546 -19.251 7.658 1.00 0.00 C ATOM 741 C SER A 403 9.440 -20.194 7.133 1.00 0.00 C ATOM 742 O SER A 403 9.163 -21.249 7.742 1.00 0.00 O ATOM 743 CB SER A 403 9.957 -17.929 8.127 1.00 0.00 C ATOM 744 OG SER A 403 10.982 -17.056 8.587 1.00 0.00 O ATOM 0 H SER A 403 11.667 -18.015 6.400 1.00 0.00 H new ATOM 0 HA SER A 403 11.023 -19.746 8.504 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.411 -17.458 7.309 1.00 0.00 H new ATOM 0 HB3 SER A 403 9.239 -18.109 8.927 1.00 0.00 H new ATOM 0 HG SER A 403 10.584 -16.211 8.883 1.00 0.00 H new ATOM 750 N CYS A 404 8.876 -19.855 5.971 1.00 0.00 N ATOM 751 CA CYS A 404 7.828 -20.656 5.356 1.00 0.00 C ATOM 752 C CYS A 404 8.370 -22.038 4.997 1.00 0.00 C ATOM 753 O CYS A 404 7.714 -23.060 5.214 1.00 0.00 O ATOM 754 CB CYS A 404 7.340 -19.973 4.075 1.00 0.00 C ATOM 755 SG CYS A 404 6.814 -18.223 4.258 1.00 0.00 S ATOM 0 H CYS A 404 9.134 -19.024 5.438 1.00 0.00 H new ATOM 0 HA CYS A 404 7.004 -20.756 6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.138 -20.018 3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.502 -20.545 3.676 1.00 0.00 H new ATOM 0 HG CYS A 404 7.861 -17.469 4.416 1.00 0.00 H new ATOM 760 N LEU A 405 9.585 -22.044 4.480 1.00 0.00 N ATOM 761 CA LEU A 405 10.246 -23.245 4.019 1.00 0.00 C ATOM 762 C LEU A 405 10.525 -24.221 5.172 1.00 0.00 C ATOM 763 O LEU A 405 10.276 -25.418 5.045 1.00 0.00 O ATOM 764 CB LEU A 405 11.541 -22.860 3.311 1.00 0.00 C ATOM 765 CG LEU A 405 12.339 -23.988 2.670 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.541 -24.659 1.560 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.650 -23.452 2.140 1.00 0.00 C ATOM 0 H LEU A 405 10.147 -21.200 4.368 1.00 0.00 H new ATOM 0 HA LEU A 405 9.585 -23.760 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.300 -22.132 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.185 -22.357 4.032 1.00 0.00 H new ATOM 0 HG LEU A 405 12.548 -24.742 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.134 -25.461 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.621 -25.073 1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.296 -23.925 0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.216 -24.263 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.453 -22.682 1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.226 -23.024 2.960 1.00 0.00 H new ATOM 779 N THR A 406 11.021 -23.701 6.292 1.00 0.00 N ATOM 780 CA THR A 406 11.335 -24.532 7.453 1.00 0.00 C ATOM 781 C THR A 406 10.059 -25.172 7.984 1.00 0.00 C ATOM 782 O THR A 406 9.987 -26.380 8.116 1.00 0.00 O ATOM 783 CB THR A 406 11.992 -23.713 8.587 1.00 0.00 C ATOM 784 OG1 THR A 406 13.065 -22.903 8.049 1.00 0.00 O ATOM 785 CG2 THR A 406 12.573 -24.638 9.652 1.00 0.00 C ATOM 0 H THR A 406 11.214 -22.708 6.421 1.00 0.00 H new ATOM 0 HA THR A 406 12.042 -25.296 7.128 1.00 0.00 H new ATOM 0 HB THR A 406 11.226 -23.079 9.034 1.00 0.00 H new ATOM 0 HG1 THR A 406 12.692 -22.091 7.647 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.031 -24.042 10.441 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.777 -25.251 10.075 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.327 -25.284 9.201 1.00 0.00 H new ATOM 793 N SER A 407 9.034 -24.340 8.205 1.00 0.00 N ATOM 794 CA SER A 407 7.752 -24.793 8.726 1.00 0.00 C ATOM 795 C SER A 407 7.182 -25.906 7.839 1.00 0.00 C ATOM 796 O SER A 407 6.768 -26.966 8.334 1.00 0.00 O ATOM 797 CB SER A 407 6.782 -23.601 8.803 1.00 0.00 C ATOM 798 OG SER A 407 5.521 -23.980 9.325 1.00 0.00 O ATOM 0 H SER A 407 9.076 -23.337 8.026 1.00 0.00 H new ATOM 0 HA SER A 407 7.890 -25.200 9.728 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.215 -22.821 9.429 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.650 -23.175 7.808 1.00 0.00 H new ATOM 0 HG SER A 407 4.933 -23.197 9.360 1.00 0.00 H new ATOM 804 N TRP A 408 7.233 -25.676 6.538 1.00 0.00 N ATOM 805 CA TRP A 408 6.772 -26.621 5.547 1.00 0.00 C ATOM 806 C TRP A 408 7.528 -27.959 5.646 1.00 0.00 C ATOM 807 O TRP A 408 6.911 -29.017 5.780 1.00 0.00 O ATOM 808 CB TRP A 408 6.890 -25.973 4.154 1.00 0.00 C ATOM 809 CG TRP A 408 6.676 -26.880 2.992 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.609 -27.223 2.075 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.472 -27.567 2.618 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.076 -28.065 1.149 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.768 -28.305 1.459 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.180 -27.632 3.145 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.828 -29.101 0.819 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.243 -28.424 2.505 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.574 -29.152 1.355 1.00 0.00 C ATOM 0 H TRP A 408 7.602 -24.813 6.139 1.00 0.00 H new ATOM 0 HA TRP A 408 5.725 -26.864 5.729 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.168 -25.159 4.092 1.00 0.00 H new ATOM 0 HB3 TRP A 408 7.881 -25.528 4.065 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.632 -26.877 2.078 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.575 -28.455 0.349 1.00 0.00 H new ATOM 0 HE3 TRP A 408 3.918 -27.076 4.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.080 -29.659 -0.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.239 -28.482 2.899 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.821 -29.766 0.883 1.00 0.00 H new ATOM 828 N GLN A 409 8.851 -27.908 5.665 1.00 0.00 N ATOM 829 CA GLN A 409 9.646 -29.131 5.721 1.00 0.00 C ATOM 830 C GLN A 409 9.531 -29.843 7.075 1.00 0.00 C ATOM 831 O GLN A 409 9.650 -31.070 7.147 1.00 0.00 O ATOM 832 CB GLN A 409 11.116 -28.885 5.361 1.00 0.00 C ATOM 833 CG GLN A 409 11.331 -28.382 3.942 1.00 0.00 C ATOM 834 CD GLN A 409 12.796 -28.344 3.554 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.337 -29.319 3.022 1.00 0.00 O ATOM 836 NE2 GLN A 409 13.453 -27.243 3.817 1.00 0.00 N ATOM 0 H GLN A 409 9.394 -27.045 5.643 1.00 0.00 H new ATOM 0 HA GLN A 409 9.225 -29.794 4.965 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.534 -28.160 6.059 1.00 0.00 H new ATOM 0 HB3 GLN A 409 11.672 -29.813 5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 409 10.791 -29.025 3.247 1.00 0.00 H new ATOM 0 HG3 GLN A 409 10.907 -27.382 3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 409 12.975 -26.457 4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 409 14.443 -27.171 3.582 1.00 0.00 H new ATOM 845 N GLU A 410 9.231 -29.093 8.130 1.00 0.00 N ATOM 846 CA GLU A 410 9.116 -29.651 9.474 1.00 0.00 C ATOM 847 C GLU A 410 7.820 -30.398 9.613 1.00 0.00 C ATOM 848 O GLU A 410 7.631 -31.195 10.523 1.00 0.00 O ATOM 849 CB GLU A 410 9.214 -28.573 10.557 1.00 0.00 C ATOM 850 CG GLU A 410 10.589 -27.982 10.754 1.00 0.00 C ATOM 851 CD GLU A 410 10.638 -27.108 11.973 1.00 0.00 C ATOM 852 OE1 GLU A 410 10.237 -25.941 11.897 1.00 0.00 O ATOM 853 OE2 GLU A 410 11.048 -27.603 13.056 1.00 0.00 O ATOM 0 H GLU A 410 9.062 -28.088 8.080 1.00 0.00 H new ATOM 0 HA GLU A 410 9.953 -30.336 9.614 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.522 -27.768 10.309 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.881 -29.000 11.503 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.321 -28.784 10.849 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.866 -27.400 9.875 1.00 0.00 H new ATOM 860 N SER A 411 6.946 -30.128 8.698 1.00 0.00 N ATOM 861 CA SER A 411 5.645 -30.707 8.658 1.00 0.00 C ATOM 862 C SER A 411 5.598 -31.751 7.534 1.00 0.00 C ATOM 863 O SER A 411 4.528 -32.213 7.115 1.00 0.00 O ATOM 864 CB SER A 411 4.677 -29.574 8.392 1.00 0.00 C ATOM 865 OG SER A 411 4.849 -28.536 9.362 1.00 0.00 O ATOM 0 H SER A 411 7.125 -29.477 7.934 1.00 0.00 H new ATOM 0 HA SER A 411 5.387 -31.210 9.590 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.839 -29.176 7.390 1.00 0.00 H new ATOM 0 HB3 SER A 411 3.653 -29.946 8.425 1.00 0.00 H new ATOM 0 HG SER A 411 5.408 -27.825 8.985 1.00 0.00 H new ATOM 871 N GLU A 412 6.795 -32.124 7.090 1.00 0.00 N ATOM 872 CA GLU A 412 7.023 -33.025 5.985 1.00 0.00 C ATOM 873 C GLU A 412 6.523 -32.490 4.670 1.00 0.00 C ATOM 874 O GLU A 412 5.424 -32.828 4.196 1.00 0.00 O ATOM 875 CB GLU A 412 6.583 -34.462 6.219 1.00 0.00 C ATOM 876 CG GLU A 412 7.423 -35.207 7.227 1.00 0.00 C ATOM 877 CD GLU A 412 7.128 -36.677 7.213 1.00 0.00 C ATOM 878 OE1 GLU A 412 7.508 -37.356 6.235 1.00 0.00 O ATOM 879 OE2 GLU A 412 6.510 -37.189 8.165 1.00 0.00 O ATOM 0 H GLU A 412 7.661 -31.789 7.513 1.00 0.00 H new ATOM 0 HA GLU A 412 8.110 -33.073 5.922 1.00 0.00 H new ATOM 0 HB2 GLU A 412 5.546 -34.463 6.555 1.00 0.00 H new ATOM 0 HB3 GLU A 412 6.612 -34.999 5.271 1.00 0.00 H new ATOM 0 HG2 GLU A 412 8.479 -35.045 7.012 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.236 -34.807 8.224 1.00 0.00 H new ATOM 886 N GLY A 413 7.316 -31.634 4.118 1.00 0.00 N ATOM 887 CA GLY A 413 7.061 -31.067 2.856 1.00 0.00 C ATOM 888 C GLY A 413 8.271 -31.214 2.003 1.00 0.00 C ATOM 889 O GLY A 413 9.254 -30.497 2.190 1.00 0.00 O ATOM 0 H GLY A 413 8.180 -31.307 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 413 6.209 -31.559 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 413 6.802 -30.014 2.962 1.00 0.00 H new ATOM 893 N GLN A 414 8.234 -32.148 1.099 1.00 0.00 N ATOM 894 CA GLN A 414 9.369 -32.395 0.270 1.00 0.00 C ATOM 895 C GLN A 414 9.183 -31.664 -1.026 1.00 0.00 C ATOM 896 O GLN A 414 8.278 -31.970 -1.808 1.00 0.00 O ATOM 897 CB GLN A 414 9.594 -33.887 0.041 1.00 0.00 C ATOM 898 CG GLN A 414 10.910 -34.188 -0.668 1.00 0.00 C ATOM 899 CD GLN A 414 11.169 -35.668 -0.894 1.00 0.00 C ATOM 900 OE1 GLN A 414 10.662 -36.509 -0.038 1.00 0.00 O flip ATOM 901 NE2 GLN A 414 11.836 -36.048 -1.856 1.00 0.00 N flip ATOM 0 H GLN A 414 7.430 -32.749 0.920 1.00 0.00 H new ATOM 0 HA GLN A 414 10.264 -32.027 0.772 1.00 0.00 H new ATOM 0 HB2 GLN A 414 9.578 -34.403 1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 414 8.770 -34.287 -0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 414 10.916 -33.678 -1.631 1.00 0.00 H new ATOM 0 HG3 GLN A 414 11.729 -33.772 -0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 414 12.221 -35.367 -2.511 1.00 0.00 H new ATOM 0 HE22 GLN A 414 12.004 -37.044 -1.999 1.00 0.00 H new ATOM 910 N GLY A 415 9.982 -30.673 -1.213 1.00 0.00 N ATOM 911 CA GLY A 415 9.881 -29.857 -2.370 1.00 0.00 C ATOM 912 C GLY A 415 9.401 -28.495 -1.977 1.00 0.00 C ATOM 913 O GLY A 415 8.853 -28.354 -0.886 1.00 0.00 O ATOM 0 H GLY A 415 10.725 -30.405 -0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.850 -29.785 -2.863 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.192 -30.305 -3.086 1.00 0.00 H new ATOM 917 N CYS A 416 9.655 -27.483 -2.811 1.00 0.00 N ATOM 918 CA CYS A 416 9.198 -26.118 -2.536 1.00 0.00 C ATOM 919 C CYS A 416 7.685 -26.148 -2.201 1.00 0.00 C ATOM 920 O CYS A 416 6.936 -26.817 -2.877 1.00 0.00 O ATOM 921 CB CYS A 416 9.384 -25.252 -3.777 1.00 0.00 C ATOM 922 SG CYS A 416 10.866 -25.613 -4.815 1.00 0.00 S ATOM 0 H CYS A 416 10.175 -27.583 -3.683 1.00 0.00 H new ATOM 0 HA CYS A 416 9.773 -25.712 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.496 -25.355 -4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.433 -24.210 -3.462 1.00 0.00 H new ATOM 0 HG CYS A 416 10.496 -26.217 -5.905 1.00 0.00 H new ATOM 927 N PRO A 417 7.238 -25.415 -1.187 1.00 0.00 N ATOM 928 CA PRO A 417 5.829 -25.442 -0.711 1.00 0.00 C ATOM 929 C PRO A 417 4.760 -25.227 -1.809 1.00 0.00 C ATOM 930 O PRO A 417 3.636 -25.729 -1.695 1.00 0.00 O ATOM 931 CB PRO A 417 5.768 -24.314 0.327 1.00 0.00 C ATOM 932 CG PRO A 417 7.052 -23.568 0.177 1.00 0.00 C ATOM 933 CD PRO A 417 8.054 -24.522 -0.384 1.00 0.00 C ATOM 0 HA PRO A 417 5.589 -26.431 -0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.912 -23.663 0.150 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.661 -24.713 1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 417 6.924 -22.711 -0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.386 -23.181 1.139 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.806 -24.011 -0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.586 -25.058 0.402 1.00 0.00 H new ATOM 941 N PHE A 418 5.118 -24.501 -2.859 1.00 0.00 N ATOM 942 CA PHE A 418 4.204 -24.225 -3.963 1.00 0.00 C ATOM 943 C PHE A 418 4.027 -25.471 -4.858 1.00 0.00 C ATOM 944 O PHE A 418 2.976 -26.113 -4.879 1.00 0.00 O ATOM 945 CB PHE A 418 4.754 -23.093 -4.859 1.00 0.00 C ATOM 946 CG PHE A 418 4.936 -21.727 -4.245 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.027 -21.441 -3.433 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.048 -20.704 -4.546 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.215 -20.169 -2.941 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.235 -19.432 -4.039 1.00 0.00 C ATOM 951 CZ PHE A 418 5.321 -19.169 -3.242 1.00 0.00 C ATOM 0 H PHE A 418 6.044 -24.088 -2.971 1.00 0.00 H new ATOM 0 HA PHE A 418 3.251 -23.936 -3.520 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.720 -23.415 -5.248 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.085 -22.988 -5.713 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.732 -22.221 -3.186 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.200 -20.904 -5.184 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.069 -19.956 -2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.529 -18.648 -4.269 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.474 -18.174 -2.850 1.00 0.00 H new ATOM 961 N CYS A 419 5.091 -25.781 -5.548 1.00 0.00 N ATOM 962 CA CYS A 419 5.200 -26.770 -6.610 1.00 0.00 C ATOM 963 C CYS A 419 5.563 -28.177 -6.118 1.00 0.00 C ATOM 964 O CYS A 419 5.112 -29.194 -6.674 1.00 0.00 O ATOM 965 CB CYS A 419 6.333 -26.228 -7.415 1.00 0.00 C ATOM 966 SG CYS A 419 7.506 -25.360 -6.294 1.00 0.00 S ATOM 0 H CYS A 419 5.982 -25.316 -5.375 1.00 0.00 H new ATOM 0 HA CYS A 419 4.253 -26.899 -7.135 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.842 -27.036 -7.939 1.00 0.00 H new ATOM 0 HB3 CYS A 419 5.960 -25.541 -8.174 1.00 0.00 H new ATOM 0 HG CYS A 419 8.711 -25.801 -6.501 1.00 0.00 H new ATOM 971 N ARG A 420 6.363 -28.198 -5.080 1.00 0.00 N ATOM 972 CA ARG A 420 6.970 -29.380 -4.497 1.00 0.00 C ATOM 973 C ARG A 420 7.964 -30.013 -5.461 1.00 0.00 C ATOM 974 O ARG A 420 7.793 -31.152 -5.903 1.00 0.00 O ATOM 975 CB ARG A 420 5.968 -30.405 -3.958 1.00 0.00 C ATOM 976 CG ARG A 420 4.993 -29.872 -2.925 1.00 0.00 C ATOM 977 CD ARG A 420 4.117 -30.996 -2.389 1.00 0.00 C ATOM 978 NE ARG A 420 3.415 -31.714 -3.465 1.00 0.00 N ATOM 979 CZ ARG A 420 3.042 -33.005 -3.408 1.00 0.00 C ATOM 980 NH1 ARG A 420 3.096 -33.672 -2.266 1.00 0.00 N ATOM 981 NH2 ARG A 420 2.570 -33.606 -4.483 1.00 0.00 N ATOM 0 H ARG A 420 6.626 -27.344 -4.588 1.00 0.00 H new ATOM 0 HA ARG A 420 7.511 -29.032 -3.617 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.400 -30.810 -4.796 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.522 -31.234 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.541 -29.407 -2.105 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.369 -29.098 -3.371 1.00 0.00 H new ATOM 0 HD2 ARG A 420 4.733 -31.698 -1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.387 -30.585 -1.692 1.00 0.00 H new ATOM 0 HE ARG A 420 3.196 -31.195 -4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 420 3.423 -33.207 -1.419 1.00 0.00 H new ATOM 0 HH12 ARG A 420 2.811 -34.651 -2.233 1.00 0.00 H new ATOM 0 HH21 ARG A 420 2.487 -33.092 -5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 420 2.288 -34.585 -4.437 1.00 0.00 H new ATOM 995 N CYS A 421 8.938 -29.233 -5.851 1.00 0.00 N ATOM 996 CA CYS A 421 10.016 -29.688 -6.697 1.00 0.00 C ATOM 997 C CYS A 421 11.325 -29.704 -5.891 1.00 0.00 C ATOM 998 O CYS A 421 11.361 -29.150 -4.792 1.00 0.00 O ATOM 999 CB CYS A 421 10.109 -28.765 -7.901 1.00 0.00 C ATOM 1000 SG CYS A 421 10.080 -26.998 -7.451 1.00 0.00 S ATOM 0 H CYS A 421 9.008 -28.250 -5.588 1.00 0.00 H new ATOM 0 HA CYS A 421 9.831 -30.702 -7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 421 11.028 -28.980 -8.446 1.00 0.00 H new ATOM 0 HB3 CYS A 421 9.281 -28.975 -8.577 1.00 0.00 H new ATOM 0 HG CYS A 421 11.281 -26.507 -7.541 1.00 0.00 H new ATOM 1005 N GLU A 422 12.376 -30.274 -6.474 1.00 0.00 N ATOM 1006 CA GLU A 422 13.689 -30.525 -5.817 1.00 0.00 C ATOM 1007 C GLU A 422 14.220 -29.438 -4.863 1.00 0.00 C ATOM 1008 O GLU A 422 14.315 -28.257 -5.214 1.00 0.00 O ATOM 1009 CB GLU A 422 14.758 -30.828 -6.856 1.00 0.00 C ATOM 1010 CG GLU A 422 14.580 -32.161 -7.549 1.00 0.00 C ATOM 1011 CD GLU A 422 15.698 -32.453 -8.509 1.00 0.00 C ATOM 1012 OE1 GLU A 422 16.803 -32.838 -8.053 1.00 0.00 O ATOM 1013 OE2 GLU A 422 15.500 -32.305 -9.719 1.00 0.00 O ATOM 0 H GLU A 422 12.354 -30.589 -7.444 1.00 0.00 H new ATOM 0 HA GLU A 422 13.479 -31.381 -5.176 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.756 -30.037 -7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.735 -30.808 -6.374 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.528 -32.953 -6.802 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.631 -32.166 -8.086 1.00 0.00 H new ATOM 1020 N ILE A 423 14.591 -29.888 -3.668 1.00 0.00 N ATOM 1021 CA ILE A 423 15.255 -29.080 -2.660 1.00 0.00 C ATOM 1022 C ILE A 423 16.568 -29.768 -2.336 1.00 0.00 C ATOM 1023 O ILE A 423 16.597 -30.752 -1.585 1.00 0.00 O ATOM 1024 CB ILE A 423 14.451 -28.925 -1.317 1.00 0.00 C ATOM 1025 CG1 ILE A 423 13.102 -28.247 -1.539 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.269 -28.134 -0.276 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.295 -28.065 -0.265 1.00 0.00 C ATOM 0 H ILE A 423 14.432 -30.850 -3.370 1.00 0.00 H new ATOM 0 HA ILE A 423 15.368 -28.077 -3.071 1.00 0.00 H new ATOM 0 HB ILE A 423 14.267 -29.930 -0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.266 -27.272 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.520 -28.838 -2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.693 -28.040 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.200 -28.661 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.493 -27.142 -0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.349 -27.577 -0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 423 12.099 -29.039 0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.857 -27.448 0.437 1.00 0.00 H new ATOM 1039 N LYS A 424 17.622 -29.309 -2.941 1.00 0.00 N ATOM 1040 CA LYS A 424 18.931 -29.863 -2.699 1.00 0.00 C ATOM 1041 C LYS A 424 19.607 -29.034 -1.629 1.00 0.00 C ATOM 1042 O LYS A 424 20.052 -29.551 -0.600 1.00 0.00 O ATOM 1043 CB LYS A 424 19.751 -29.847 -3.999 1.00 0.00 C ATOM 1044 CG LYS A 424 21.175 -30.379 -3.888 1.00 0.00 C ATOM 1045 CD LYS A 424 21.885 -30.297 -5.229 1.00 0.00 C ATOM 1046 CE LYS A 424 23.328 -30.773 -5.140 1.00 0.00 C ATOM 1047 NZ LYS A 424 24.003 -30.729 -6.455 1.00 0.00 N ATOM 0 H LYS A 424 17.605 -28.543 -3.615 1.00 0.00 H new ATOM 0 HA LYS A 424 18.852 -30.897 -2.363 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.221 -30.434 -4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.793 -28.822 -4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 424 21.726 -29.805 -3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 424 21.156 -31.413 -3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 424 21.348 -30.901 -5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 424 21.864 -29.268 -5.588 1.00 0.00 H new ATOM 0 HE2 LYS A 424 23.873 -30.150 -4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 424 23.351 -31.792 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 24.983 -31.061 -6.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 23.498 -31.343 -7.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 24.003 -29.752 -6.813 1.00 0.00 H new ATOM 1061 N GLY A 425 19.631 -27.747 -1.848 1.00 0.00 N ATOM 1062 CA GLY A 425 20.250 -26.850 -0.925 1.00 0.00 C ATOM 1063 C GLY A 425 19.517 -25.549 -0.876 1.00 0.00 C ATOM 1064 O GLY A 425 18.674 -25.281 -1.731 1.00 0.00 O ATOM 0 H GLY A 425 19.223 -27.298 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.269 -27.299 0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.286 -26.678 -1.217 1.00 0.00 H new ATOM 1068 N THR A 426 19.797 -24.766 0.111 1.00 0.00 N ATOM 1069 CA THR A 426 19.183 -23.485 0.259 1.00 0.00 C ATOM 1070 C THR A 426 20.234 -22.386 0.228 1.00 0.00 C ATOM 1071 O THR A 426 21.211 -22.421 0.988 1.00 0.00 O ATOM 1072 CB THR A 426 18.362 -23.443 1.554 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.119 -24.053 2.615 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.050 -24.189 1.373 1.00 0.00 C ATOM 0 H THR A 426 20.465 -24.998 0.846 1.00 0.00 H new ATOM 0 HA THR A 426 18.504 -23.315 -0.576 1.00 0.00 H new ATOM 0 HB THR A 426 18.144 -22.405 1.803 1.00 0.00 H new ATOM 0 HG1 THR A 426 20.061 -23.795 2.535 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.479 -24.150 2.300 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.475 -23.724 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.255 -25.228 1.116 1.00 0.00 H new ATOM 1082 N GLU A 427 20.045 -21.440 -0.641 1.00 0.00 N ATOM 1083 CA GLU A 427 20.994 -20.381 -0.840 1.00 0.00 C ATOM 1084 C GLU A 427 20.309 -19.059 -0.475 1.00 0.00 C ATOM 1085 O GLU A 427 19.126 -18.899 -0.754 1.00 0.00 O ATOM 1086 CB GLU A 427 21.384 -20.374 -2.326 1.00 0.00 C ATOM 1087 CG GLU A 427 22.700 -19.698 -2.644 1.00 0.00 C ATOM 1088 CD GLU A 427 23.865 -20.439 -2.042 1.00 0.00 C ATOM 1089 OE1 GLU A 427 24.270 -21.491 -2.599 1.00 0.00 O ATOM 1090 OE2 GLU A 427 24.403 -20.001 -1.010 1.00 0.00 O ATOM 0 H GLU A 427 19.221 -21.379 -1.239 1.00 0.00 H new ATOM 0 HA GLU A 427 21.884 -20.516 -0.225 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.429 -21.405 -2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 427 20.594 -19.879 -2.890 1.00 0.00 H new ATOM 0 HG2 GLU A 427 22.826 -19.637 -3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.685 -18.675 -2.267 1.00 0.00 H new ATOM 1097 N PRO A 428 20.995 -18.135 0.204 1.00 0.00 N ATOM 1098 CA PRO A 428 20.425 -16.827 0.537 1.00 0.00 C ATOM 1099 C PRO A 428 20.294 -15.949 -0.705 1.00 0.00 C ATOM 1100 O PRO A 428 21.003 -16.154 -1.701 1.00 0.00 O ATOM 1101 CB PRO A 428 21.440 -16.229 1.510 1.00 0.00 C ATOM 1102 CG PRO A 428 22.723 -16.902 1.175 1.00 0.00 C ATOM 1103 CD PRO A 428 22.358 -18.286 0.723 1.00 0.00 C ATOM 0 HA PRO A 428 19.422 -16.903 0.956 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.516 -15.148 1.389 1.00 0.00 H new ATOM 0 HB3 PRO A 428 21.154 -16.415 2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.253 -16.362 0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.384 -16.936 2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.041 -18.649 -0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.396 -18.999 1.547 1.00 0.00 H new