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 173:sc= -2.69! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -1.94! C(o=-8.4!,f=-19!) USER MOD Set 1.3: A 416 CYS SG : rot 106:sc= 1.72 USER MOD Set 1.4: A 419 CYS SG : rot 135:sc= -5.9! USER MOD Set 1.5: A 421 CYS SG : rot 100:sc= 0.427! USER MOD Set 2.1: A 381 CYS SG : rot -103:sc= -0.584! USER MOD Set 2.2: A 384 CYS SG : rot -134:sc= -4.26! USER MOD Set 2.3: A 387 ASN : amide:sc= -0.398 K(o=-18,f=-19) USER MOD Set 2.4: A 401 CYS SG : rot -59:sc= -6.85! USER MOD Set 2.5: A 404 CYS SG : rot 106:sc= -5.54! USER MOD Single : A 382 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 LYS NZ :NH3+ 160:sc= 1.11 (180deg=-0.00167) USER MOD Single : A 392 LYS NZ :NH3+ -162:sc= -0.45 (180deg=-0.886) USER MOD Single : A 400 MET CE :methyl -117:sc= -1.45 (180deg=-1.91) USER MOD Single : A 402 THR OG1 : rot 125:sc= 0.972 USER MOD Single : A 403 SER OG : rot 180:sc= 0 USER MOD Single : A 406 THR OG1 : rot 84:sc= 1.11 USER MOD Single : A 407 SER OG : rot 103:sc= 1.26 USER MOD Single : A 409 GLN : amide:sc= -0.452 K(o=-0.45,f=-2.1!) USER MOD Single : A 411 SER OG : rot -33:sc= 0.0478 USER MOD Single : A 414 GLN :FLIP amide:sc= -0.333 F(o=-1,f=-0.33) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.128 -9.789 -1.608 1.00 0.00 N ATOM 395 CA LEU A 380 8.398 -10.482 -0.572 1.00 0.00 C ATOM 396 C LEU A 380 8.114 -11.929 -0.926 1.00 0.00 C ATOM 397 O LEU A 380 8.014 -12.299 -2.092 1.00 0.00 O ATOM 398 CB LEU A 380 7.087 -9.759 -0.222 1.00 0.00 C ATOM 399 CG LEU A 380 7.206 -8.341 0.354 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.825 -7.764 0.606 1.00 0.00 C ATOM 401 CD2 LEU A 380 8.022 -8.338 1.645 1.00 0.00 C ATOM 0 HA LEU A 380 9.046 -10.477 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.477 -9.708 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.543 -10.372 0.497 1.00 0.00 H new ATOM 0 HG LEU A 380 7.726 -7.720 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.920 -6.758 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 380 5.271 -7.724 -0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 380 5.291 -8.395 1.316 1.00 0.00 H new ATOM 0 HD21 LEU A 380 8.090 -7.321 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 380 7.536 -8.974 2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 380 9.024 -8.717 1.443 1.00 0.00 H new ATOM 413 N CYS A 381 8.016 -12.728 0.096 1.00 0.00 N ATOM 414 CA CYS A 381 7.660 -14.111 -0.001 1.00 0.00 C ATOM 415 C CYS A 381 6.136 -14.189 -0.121 1.00 0.00 C ATOM 416 O CYS A 381 5.435 -13.883 0.828 1.00 0.00 O ATOM 417 CB CYS A 381 8.170 -14.808 1.282 1.00 0.00 C ATOM 418 SG CYS A 381 7.579 -16.532 1.623 1.00 0.00 S ATOM 0 H CYS A 381 8.188 -12.422 1.054 1.00 0.00 H new ATOM 0 HA CYS A 381 8.102 -14.603 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.259 -14.829 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.895 -14.185 2.133 1.00 0.00 H new ATOM 0 HG CYS A 381 6.665 -16.503 2.547 1.00 0.00 H new ATOM 423 N LYS A 382 5.649 -14.595 -1.284 1.00 0.00 N ATOM 424 CA LYS A 382 4.203 -14.617 -1.613 1.00 0.00 C ATOM 425 C LYS A 382 3.390 -15.449 -0.611 1.00 0.00 C ATOM 426 O LYS A 382 2.219 -15.139 -0.344 1.00 0.00 O ATOM 427 CB LYS A 382 4.035 -15.124 -3.072 1.00 0.00 C ATOM 428 CG LYS A 382 2.637 -15.064 -3.718 1.00 0.00 C ATOM 429 CD LYS A 382 1.726 -16.200 -3.291 1.00 0.00 C ATOM 430 CE LYS A 382 0.406 -16.147 -4.032 1.00 0.00 C ATOM 431 NZ LYS A 382 -0.442 -17.298 -3.712 1.00 0.00 N ATOM 0 H LYS A 382 6.242 -14.926 -2.046 1.00 0.00 H new ATOM 0 HA LYS A 382 3.803 -13.606 -1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 382 4.715 -14.551 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 382 4.369 -16.161 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 382 2.167 -14.115 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 382 2.745 -15.083 -4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 382 2.216 -17.155 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 382 1.547 -16.143 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 382 -0.118 -15.226 -3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 382 0.592 -16.120 -5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 -1.337 -17.227 -4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 0.048 -18.175 -3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 -0.640 -17.310 -2.691 1.00 0.00 H new ATOM 445 N ILE A 383 4.027 -16.464 -0.034 1.00 0.00 N ATOM 446 CA ILE A 383 3.375 -17.375 0.910 1.00 0.00 C ATOM 447 C ILE A 383 2.856 -16.604 2.118 1.00 0.00 C ATOM 448 O ILE A 383 1.728 -16.787 2.548 1.00 0.00 O ATOM 449 CB ILE A 383 4.357 -18.455 1.435 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.085 -19.123 0.283 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.600 -19.514 2.242 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.156 -20.096 0.716 1.00 0.00 C ATOM 0 H ILE A 383 5.009 -16.680 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 383 2.557 -17.853 0.371 1.00 0.00 H new ATOM 0 HB ILE A 383 5.087 -17.964 2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.359 -19.650 -0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.538 -18.354 -0.342 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.301 -20.266 2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.106 -19.040 3.090 1.00 0.00 H new ATOM 0 HG23 ILE A 383 2.854 -19.991 1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.630 -20.531 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 383 6.905 -19.572 1.310 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.707 -20.888 1.315 1.00 0.00 H new ATOM 464 N CYS A 384 3.670 -15.728 2.627 1.00 0.00 N ATOM 465 CA CYS A 384 3.334 -15.006 3.819 1.00 0.00 C ATOM 466 C CYS A 384 2.986 -13.541 3.538 1.00 0.00 C ATOM 467 O CYS A 384 2.208 -12.934 4.266 1.00 0.00 O ATOM 468 CB CYS A 384 4.499 -15.156 4.807 1.00 0.00 C ATOM 469 SG CYS A 384 6.164 -15.224 3.989 1.00 0.00 S ATOM 0 H CYS A 384 4.580 -15.494 2.231 1.00 0.00 H new ATOM 0 HA CYS A 384 2.429 -15.426 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.481 -14.320 5.506 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.354 -16.064 5.392 1.00 0.00 H new ATOM 0 HG CYS A 384 6.861 -16.193 4.504 1.00 0.00 H new ATOM 474 N ALA A 385 3.594 -12.979 2.478 1.00 0.00 N ATOM 475 CA ALA A 385 3.432 -11.565 2.067 1.00 0.00 C ATOM 476 C ALA A 385 3.888 -10.630 3.185 1.00 0.00 C ATOM 477 O ALA A 385 3.603 -9.432 3.189 1.00 0.00 O ATOM 478 CB ALA A 385 1.989 -11.270 1.648 1.00 0.00 C ATOM 0 H ALA A 385 4.224 -13.501 1.869 1.00 0.00 H new ATOM 0 HA ALA A 385 4.064 -11.388 1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 385 1.903 -10.225 1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.716 -11.909 0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.320 -11.467 2.485 1.00 0.00 H new ATOM 484 N GLU A 386 4.654 -11.193 4.084 1.00 0.00 N ATOM 485 CA GLU A 386 5.086 -10.529 5.273 1.00 0.00 C ATOM 486 C GLU A 386 6.605 -10.531 5.294 1.00 0.00 C ATOM 487 O GLU A 386 7.235 -9.496 5.448 1.00 0.00 O ATOM 488 CB GLU A 386 4.524 -11.304 6.471 1.00 0.00 C ATOM 489 CG GLU A 386 3.946 -10.450 7.588 1.00 0.00 C ATOM 490 CD GLU A 386 4.946 -9.554 8.253 1.00 0.00 C ATOM 491 OE1 GLU A 386 5.710 -10.034 9.107 1.00 0.00 O ATOM 492 OE2 GLU A 386 4.957 -8.340 7.961 1.00 0.00 O ATOM 0 H GLU A 386 4.999 -12.149 4.001 1.00 0.00 H new ATOM 0 HA GLU A 386 4.735 -9.498 5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 386 3.746 -11.979 6.113 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.318 -11.925 6.885 1.00 0.00 H new ATOM 0 HG2 GLU A 386 3.139 -9.839 7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 386 3.504 -11.104 8.339 1.00 0.00 H new ATOM 499 N ASN A 387 7.187 -11.700 5.094 1.00 0.00 N ATOM 500 CA ASN A 387 8.637 -11.831 5.072 1.00 0.00 C ATOM 501 C ASN A 387 9.139 -11.680 3.659 1.00 0.00 C ATOM 502 O ASN A 387 8.359 -11.787 2.697 1.00 0.00 O ATOM 503 CB ASN A 387 9.099 -13.190 5.610 1.00 0.00 C ATOM 504 CG ASN A 387 8.747 -13.449 7.055 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.652 -12.534 7.865 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.569 -14.693 7.391 1.00 0.00 N ATOM 0 H ASN A 387 6.680 -12.573 4.944 1.00 0.00 H new ATOM 0 HA ASN A 387 9.043 -11.049 5.714 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.660 -13.977 4.997 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.180 -13.262 5.495 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.342 -14.933 8.356 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.656 -15.428 6.689 1.00 0.00 H new ATOM 513 N ASP A 388 10.412 -11.450 3.528 1.00 0.00 N ATOM 514 CA ASP A 388 11.057 -11.288 2.241 1.00 0.00 C ATOM 515 C ASP A 388 11.723 -12.581 1.815 1.00 0.00 C ATOM 516 O ASP A 388 11.876 -13.490 2.614 1.00 0.00 O ATOM 517 CB ASP A 388 12.071 -10.129 2.273 1.00 0.00 C ATOM 518 CG ASP A 388 13.138 -10.291 3.337 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.810 -10.128 4.541 1.00 0.00 O ATOM 520 OD2 ASP A 388 14.304 -10.543 3.004 1.00 0.00 O ATOM 0 H ASP A 388 11.049 -11.367 4.320 1.00 0.00 H new ATOM 0 HA ASP A 388 10.292 -11.039 1.505 1.00 0.00 H new ATOM 0 HB2 ASP A 388 12.551 -10.049 1.297 1.00 0.00 H new ATOM 0 HB3 ASP A 388 11.537 -9.194 2.444 1.00 0.00 H new ATOM 525 N LYS A 389 12.060 -12.674 0.551 1.00 0.00 N ATOM 526 CA LYS A 389 12.726 -13.844 0.010 1.00 0.00 C ATOM 527 C LYS A 389 14.175 -13.869 0.487 1.00 0.00 C ATOM 528 O LYS A 389 15.017 -13.135 -0.037 1.00 0.00 O ATOM 529 CB LYS A 389 12.688 -13.823 -1.530 1.00 0.00 C ATOM 530 CG LYS A 389 11.295 -13.882 -2.163 1.00 0.00 C ATOM 531 CD LYS A 389 11.364 -13.493 -3.641 1.00 0.00 C ATOM 532 CE LYS A 389 10.024 -13.641 -4.369 1.00 0.00 C ATOM 533 NZ LYS A 389 9.704 -15.045 -4.726 1.00 0.00 N ATOM 0 H LYS A 389 11.882 -11.942 -0.136 1.00 0.00 H new ATOM 0 HA LYS A 389 12.208 -14.737 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 389 13.185 -12.916 -1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 389 13.271 -14.666 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 389 10.886 -14.887 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 389 10.620 -13.209 -1.634 1.00 0.00 H new ATOM 0 HD2 LYS A 389 11.702 -12.460 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 389 12.110 -14.113 -4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 389 9.229 -13.243 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 389 10.042 -13.037 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 8.682 -15.136 -4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 10.223 -15.311 -5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 9.982 -15.674 -3.945 1.00 0.00 H new ATOM 547 N ASP A 390 14.454 -14.657 1.496 1.00 0.00 N ATOM 548 CA ASP A 390 15.805 -14.739 2.023 1.00 0.00 C ATOM 549 C ASP A 390 16.422 -16.102 1.746 1.00 0.00 C ATOM 550 O ASP A 390 17.590 -16.326 2.042 1.00 0.00 O ATOM 551 CB ASP A 390 15.848 -14.443 3.528 1.00 0.00 C ATOM 552 CG ASP A 390 15.383 -15.596 4.390 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.193 -15.929 4.376 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.207 -16.175 5.128 1.00 0.00 O ATOM 0 H ASP A 390 13.772 -15.250 1.970 1.00 0.00 H new ATOM 0 HA ASP A 390 16.391 -13.977 1.509 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.868 -14.180 3.808 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.226 -13.572 3.736 1.00 0.00 H new ATOM 559 N VAL A 391 15.663 -17.010 1.168 1.00 0.00 N ATOM 560 CA VAL A 391 16.198 -18.315 0.853 1.00 0.00 C ATOM 561 C VAL A 391 15.823 -18.756 -0.573 1.00 0.00 C ATOM 562 O VAL A 391 14.661 -18.644 -1.013 1.00 0.00 O ATOM 563 CB VAL A 391 15.800 -19.398 1.906 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.320 -19.724 1.878 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.639 -20.652 1.754 1.00 0.00 C ATOM 0 H VAL A 391 14.686 -16.870 0.910 1.00 0.00 H new ATOM 0 HA VAL A 391 17.283 -18.219 0.896 1.00 0.00 H new ATOM 0 HB VAL A 391 16.008 -18.967 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 391 14.100 -20.482 2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.745 -18.823 2.092 1.00 0.00 H new ATOM 0 HG13 VAL A 391 14.049 -20.102 0.892 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.336 -21.385 2.502 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.493 -21.069 0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.691 -20.405 1.893 1.00 0.00 H new ATOM 575 N LYS A 392 16.825 -19.161 -1.302 1.00 0.00 N ATOM 576 CA LYS A 392 16.693 -19.671 -2.636 1.00 0.00 C ATOM 577 C LYS A 392 16.848 -21.176 -2.589 1.00 0.00 C ATOM 578 O LYS A 392 17.870 -21.687 -2.116 1.00 0.00 O ATOM 579 CB LYS A 392 17.781 -19.050 -3.531 1.00 0.00 C ATOM 580 CG LYS A 392 17.857 -19.601 -4.951 1.00 0.00 C ATOM 581 CD LYS A 392 19.016 -18.970 -5.708 1.00 0.00 C ATOM 582 CE LYS A 392 19.123 -19.502 -7.131 1.00 0.00 C ATOM 583 NZ LYS A 392 17.968 -19.116 -7.976 1.00 0.00 N ATOM 0 H LYS A 392 17.790 -19.144 -0.971 1.00 0.00 H new ATOM 0 HA LYS A 392 15.716 -19.416 -3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.612 -17.975 -3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.749 -19.196 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 392 17.981 -20.683 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.922 -19.402 -5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 392 18.886 -17.888 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.947 -19.167 -5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 392 20.041 -19.129 -7.586 1.00 0.00 H new ATOM 0 HE3 LYS A 392 19.200 -20.589 -7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 17.928 -19.733 -8.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 17.089 -19.216 -7.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 18.076 -18.127 -8.280 1.00 0.00 H new ATOM 597 N ILE A 393 15.844 -21.870 -3.028 1.00 0.00 N ATOM 598 CA ILE A 393 15.868 -23.310 -3.056 1.00 0.00 C ATOM 599 C ILE A 393 16.623 -23.789 -4.293 1.00 0.00 C ATOM 600 O ILE A 393 16.263 -23.449 -5.418 1.00 0.00 O ATOM 601 CB ILE A 393 14.422 -23.927 -3.051 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.679 -23.673 -1.719 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.445 -25.415 -3.357 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.205 -22.256 -1.492 1.00 0.00 C ATOM 0 H ILE A 393 14.980 -21.458 -3.379 1.00 0.00 H new ATOM 0 HA ILE A 393 16.375 -23.647 -2.152 1.00 0.00 H new ATOM 0 HB ILE A 393 13.874 -23.417 -3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.816 -24.337 -1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.339 -23.952 -0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.427 -25.805 -3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.884 -25.577 -4.342 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.041 -25.932 -2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.698 -22.192 -0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.061 -21.581 -1.497 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.514 -21.972 -2.286 1.00 0.00 H new ATOM 616 N GLU A 394 17.659 -24.548 -4.078 1.00 0.00 N ATOM 617 CA GLU A 394 18.442 -25.119 -5.150 1.00 0.00 C ATOM 618 C GLU A 394 17.960 -26.536 -5.407 1.00 0.00 C ATOM 619 O GLU A 394 17.528 -27.200 -4.476 1.00 0.00 O ATOM 620 CB GLU A 394 19.912 -25.187 -4.779 1.00 0.00 C ATOM 621 CG GLU A 394 20.620 -23.867 -4.607 1.00 0.00 C ATOM 622 CD GLU A 394 22.095 -24.083 -4.396 1.00 0.00 C ATOM 623 OE1 GLU A 394 22.738 -24.748 -5.257 1.00 0.00 O ATOM 624 OE2 GLU A 394 22.646 -23.638 -3.381 1.00 0.00 O ATOM 0 H GLU A 394 17.992 -24.794 -3.146 1.00 0.00 H new ATOM 0 HA GLU A 394 18.324 -24.490 -6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.004 -25.748 -3.849 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.433 -25.757 -5.548 1.00 0.00 H new ATOM 0 HG2 GLU A 394 20.460 -23.244 -5.487 1.00 0.00 H new ATOM 0 HG3 GLU A 394 20.200 -23.330 -3.756 1.00 0.00 H new ATOM 631 N PRO A 395 17.993 -27.023 -6.665 1.00 0.00 N ATOM 632 CA PRO A 395 18.422 -26.250 -7.835 1.00 0.00 C ATOM 633 C PRO A 395 17.212 -25.648 -8.538 1.00 0.00 C ATOM 634 O PRO A 395 17.295 -25.164 -9.664 1.00 0.00 O ATOM 635 CB PRO A 395 19.059 -27.330 -8.707 1.00 0.00 C ATOM 636 CG PRO A 395 18.237 -28.559 -8.442 1.00 0.00 C ATOM 637 CD PRO A 395 17.636 -28.405 -7.057 1.00 0.00 C ATOM 0 HA PRO A 395 19.086 -25.418 -7.602 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.034 -27.055 -9.761 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.105 -27.487 -8.444 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.453 -28.667 -9.192 1.00 0.00 H new ATOM 0 HG3 PRO A 395 18.856 -29.455 -8.496 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.556 -28.549 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 395 18.046 -29.136 -6.360 1.00 0.00 H new ATOM 645 N CYS A 396 16.102 -25.720 -7.830 1.00 0.00 N ATOM 646 CA CYS A 396 14.810 -25.257 -8.244 1.00 0.00 C ATOM 647 C CYS A 396 14.852 -23.808 -8.736 1.00 0.00 C ATOM 648 O CYS A 396 14.487 -23.513 -9.880 1.00 0.00 O ATOM 649 CB CYS A 396 13.891 -25.380 -7.038 1.00 0.00 C ATOM 650 SG CYS A 396 12.212 -24.745 -7.260 1.00 0.00 S ATOM 0 H CYS A 396 16.087 -26.129 -6.896 1.00 0.00 H new ATOM 0 HA CYS A 396 14.452 -25.855 -9.082 1.00 0.00 H new ATOM 0 HB2 CYS A 396 13.828 -26.432 -6.759 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.350 -24.855 -6.200 1.00 0.00 H new ATOM 0 HG CYS A 396 11.495 -25.040 -6.216 1.00 0.00 H new ATOM 655 N GLY A 397 15.300 -22.926 -7.879 1.00 0.00 N ATOM 656 CA GLY A 397 15.376 -21.546 -8.223 1.00 0.00 C ATOM 657 C GLY A 397 14.259 -20.731 -7.620 1.00 0.00 C ATOM 658 O GLY A 397 14.197 -19.526 -7.831 1.00 0.00 O ATOM 0 H GLY A 397 15.617 -23.150 -6.936 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.333 -21.145 -7.889 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.349 -21.445 -9.308 1.00 0.00 H new ATOM 662 N HIS A 398 13.376 -21.375 -6.872 1.00 0.00 N ATOM 663 CA HIS A 398 12.277 -20.662 -6.218 1.00 0.00 C ATOM 664 C HIS A 398 12.782 -19.897 -5.017 1.00 0.00 C ATOM 665 O HIS A 398 13.691 -20.354 -4.307 1.00 0.00 O ATOM 666 CB HIS A 398 11.085 -21.581 -5.880 1.00 0.00 C ATOM 667 CG HIS A 398 10.371 -22.081 -7.112 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.421 -23.104 -7.129 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.490 -21.665 -8.402 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.024 -23.260 -8.413 1.00 0.00 C ATOM 671 NE2 HIS A 398 9.639 -22.419 -9.213 1.00 0.00 N ATOM 0 H HIS A 398 13.393 -22.380 -6.701 1.00 0.00 H new ATOM 0 HA HIS A 398 11.885 -19.937 -6.931 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.440 -22.432 -5.300 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.380 -21.038 -5.251 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.088 -23.635 -6.324 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.141 -20.875 -8.745 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.293 -23.985 -8.739 1.00 0.00 H new ATOM 679 N LEU A 399 12.211 -18.744 -4.808 1.00 0.00 N ATOM 680 CA LEU A 399 12.696 -17.799 -3.833 1.00 0.00 C ATOM 681 C LEU A 399 11.599 -17.512 -2.813 1.00 0.00 C ATOM 682 O LEU A 399 10.468 -17.184 -3.190 1.00 0.00 O ATOM 683 CB LEU A 399 13.045 -16.509 -4.583 1.00 0.00 C ATOM 684 CG LEU A 399 13.884 -16.678 -5.866 1.00 0.00 C ATOM 685 CD1 LEU A 399 14.028 -15.366 -6.591 1.00 0.00 C ATOM 686 CD2 LEU A 399 15.248 -17.253 -5.561 1.00 0.00 C ATOM 0 H LEU A 399 11.385 -18.427 -5.315 1.00 0.00 H new ATOM 0 HA LEU A 399 13.567 -18.193 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 399 12.116 -16.002 -4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.587 -15.852 -3.903 1.00 0.00 H new ATOM 0 HG LEU A 399 13.354 -17.379 -6.511 1.00 0.00 H new ATOM 0 HD11 LEU A 399 14.624 -15.512 -7.492 1.00 0.00 H new ATOM 0 HD12 LEU A 399 13.042 -14.991 -6.865 1.00 0.00 H new ATOM 0 HD13 LEU A 399 14.523 -14.644 -5.942 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.813 -17.359 -6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.781 -16.585 -4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 399 15.134 -18.230 -5.091 1.00 0.00 H new ATOM 698 N MET A 400 11.926 -17.594 -1.547 1.00 0.00 N ATOM 699 CA MET A 400 10.947 -17.413 -0.476 1.00 0.00 C ATOM 700 C MET A 400 11.678 -17.159 0.823 1.00 0.00 C ATOM 701 O MET A 400 12.885 -16.964 0.807 1.00 0.00 O ATOM 702 CB MET A 400 10.060 -18.660 -0.368 1.00 0.00 C ATOM 703 CG MET A 400 10.817 -19.932 -0.024 1.00 0.00 C ATOM 704 SD MET A 400 9.816 -21.407 -0.233 1.00 0.00 S ATOM 705 CE MET A 400 9.537 -21.368 -2.008 1.00 0.00 C ATOM 0 H MET A 400 12.872 -17.787 -1.219 1.00 0.00 H new ATOM 0 HA MET A 400 10.308 -16.558 -0.695 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.298 -18.486 0.392 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.539 -18.805 -1.314 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.703 -20.006 -0.655 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.165 -19.876 1.008 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.471 -21.256 -2.206 1.00 0.00 H new ATOM 0 HE2 MET A 400 10.078 -20.527 -2.443 1.00 0.00 H new ATOM 0 HE3 MET A 400 9.893 -22.297 -2.453 1.00 0.00 H new ATOM 715 N CYS A 401 10.971 -17.136 1.926 1.00 0.00 N ATOM 716 CA CYS A 401 11.606 -16.918 3.200 1.00 0.00 C ATOM 717 C CYS A 401 11.835 -18.224 3.935 1.00 0.00 C ATOM 718 O CYS A 401 11.025 -19.174 3.824 1.00 0.00 O ATOM 719 CB CYS A 401 10.800 -15.935 4.060 1.00 0.00 C ATOM 720 SG CYS A 401 9.021 -16.356 4.271 1.00 0.00 S ATOM 0 H CYS A 401 9.960 -17.265 1.967 1.00 0.00 H new ATOM 0 HA CYS A 401 12.582 -16.472 3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.262 -15.875 5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.872 -14.943 3.614 1.00 0.00 H new ATOM 0 HG CYS A 401 8.449 -16.419 3.105 1.00 0.00 H new ATOM 725 N THR A 402 12.929 -18.272 4.665 1.00 0.00 N ATOM 726 CA THR A 402 13.308 -19.406 5.472 1.00 0.00 C ATOM 727 C THR A 402 12.200 -19.740 6.484 1.00 0.00 C ATOM 728 O THR A 402 11.963 -20.907 6.773 1.00 0.00 O ATOM 729 CB THR A 402 14.653 -19.131 6.196 1.00 0.00 C ATOM 730 OG1 THR A 402 15.619 -18.716 5.227 1.00 0.00 O ATOM 731 CG2 THR A 402 15.174 -20.384 6.890 1.00 0.00 C ATOM 0 H THR A 402 13.595 -17.501 4.713 1.00 0.00 H new ATOM 0 HA THR A 402 13.443 -20.268 4.819 1.00 0.00 H new ATOM 0 HB THR A 402 14.489 -18.358 6.947 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.997 -17.852 5.492 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.117 -20.159 7.388 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.446 -20.721 7.628 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.332 -21.170 6.151 1.00 0.00 H new ATOM 739 N SER A 403 11.500 -18.722 6.980 1.00 0.00 N ATOM 740 CA SER A 403 10.380 -18.926 7.888 1.00 0.00 C ATOM 741 C SER A 403 9.319 -19.868 7.280 1.00 0.00 C ATOM 742 O SER A 403 8.877 -20.809 7.938 1.00 0.00 O ATOM 743 CB SER A 403 9.765 -17.590 8.256 1.00 0.00 C ATOM 744 OG SER A 403 10.742 -16.738 8.825 1.00 0.00 O ATOM 0 H SER A 403 11.692 -17.744 6.765 1.00 0.00 H new ATOM 0 HA SER A 403 10.758 -19.405 8.791 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.337 -17.122 7.369 1.00 0.00 H new ATOM 0 HB3 SER A 403 8.948 -17.740 8.962 1.00 0.00 H new ATOM 0 HG SER A 403 10.332 -15.879 9.056 1.00 0.00 H new ATOM 750 N CYS A 404 8.960 -19.650 6.015 1.00 0.00 N ATOM 751 CA CYS A 404 7.984 -20.511 5.358 1.00 0.00 C ATOM 752 C CYS A 404 8.602 -21.887 5.094 1.00 0.00 C ATOM 753 O CYS A 404 8.000 -22.923 5.371 1.00 0.00 O ATOM 754 CB CYS A 404 7.521 -19.906 4.019 1.00 0.00 C ATOM 755 SG CYS A 404 6.742 -18.234 4.107 1.00 0.00 S ATOM 0 H CYS A 404 9.325 -18.895 5.434 1.00 0.00 H new ATOM 0 HA CYS A 404 7.122 -20.606 6.018 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.382 -19.848 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.809 -20.592 3.561 1.00 0.00 H new ATOM 0 HG CYS A 404 7.577 -17.342 3.663 1.00 0.00 H new ATOM 760 N LEU A 405 9.831 -21.869 4.611 1.00 0.00 N ATOM 761 CA LEU A 405 10.526 -23.074 4.202 1.00 0.00 C ATOM 762 C LEU A 405 10.769 -24.043 5.369 1.00 0.00 C ATOM 763 O LEU A 405 10.572 -25.238 5.222 1.00 0.00 O ATOM 764 CB LEU A 405 11.852 -22.714 3.530 1.00 0.00 C ATOM 765 CG LEU A 405 12.645 -23.877 2.926 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.873 -24.537 1.787 1.00 0.00 C ATOM 767 CD2 LEU A 405 14.002 -23.400 2.450 1.00 0.00 C ATOM 0 H LEU A 405 10.376 -21.015 4.491 1.00 0.00 H new ATOM 0 HA LEU A 405 9.881 -23.589 3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.650 -21.991 2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.483 -22.215 4.265 1.00 0.00 H new ATOM 0 HG LEU A 405 12.794 -24.626 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.460 -25.359 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.925 -24.921 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.681 -23.803 1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.553 -24.238 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.871 -22.628 1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.560 -22.990 3.292 1.00 0.00 H new ATOM 779 N THR A 406 11.126 -23.519 6.532 1.00 0.00 N ATOM 780 CA THR A 406 11.477 -24.361 7.674 1.00 0.00 C ATOM 781 C THR A 406 10.231 -25.038 8.165 1.00 0.00 C ATOM 782 O THR A 406 10.203 -26.235 8.371 1.00 0.00 O ATOM 783 CB THR A 406 12.088 -23.535 8.826 1.00 0.00 C ATOM 784 OG1 THR A 406 13.145 -22.719 8.315 1.00 0.00 O ATOM 785 CG2 THR A 406 12.657 -24.447 9.912 1.00 0.00 C ATOM 0 H THR A 406 11.181 -22.517 6.713 1.00 0.00 H new ATOM 0 HA THR A 406 12.221 -25.089 7.352 1.00 0.00 H new ATOM 0 HB THR A 406 11.301 -22.918 9.258 1.00 0.00 H new ATOM 0 HG1 THR A 406 12.770 -21.897 7.936 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.081 -23.840 10.712 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.861 -25.073 10.315 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.435 -25.080 9.485 1.00 0.00 H new ATOM 793 N SER A 407 9.193 -24.254 8.280 1.00 0.00 N ATOM 794 CA SER A 407 7.910 -24.686 8.682 1.00 0.00 C ATOM 795 C SER A 407 7.388 -25.792 7.765 1.00 0.00 C ATOM 796 O SER A 407 6.918 -26.843 8.226 1.00 0.00 O ATOM 797 CB SER A 407 7.046 -23.474 8.606 1.00 0.00 C ATOM 798 OG SER A 407 7.490 -22.505 9.543 1.00 0.00 O ATOM 0 H SER A 407 9.236 -23.254 8.084 1.00 0.00 H new ATOM 0 HA SER A 407 7.924 -25.110 9.686 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.075 -23.059 7.599 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.009 -23.742 8.810 1.00 0.00 H new ATOM 0 HG SER A 407 7.990 -21.803 9.076 1.00 0.00 H new ATOM 804 N TRP A 408 7.515 -25.563 6.481 1.00 0.00 N ATOM 805 CA TRP A 408 7.107 -26.506 5.490 1.00 0.00 C ATOM 806 C TRP A 408 7.948 -27.782 5.578 1.00 0.00 C ATOM 807 O TRP A 408 7.407 -28.887 5.552 1.00 0.00 O ATOM 808 CB TRP A 408 7.187 -25.851 4.117 1.00 0.00 C ATOM 809 CG TRP A 408 6.890 -26.762 2.972 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.773 -27.181 2.032 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.636 -27.381 2.650 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.155 -28.007 1.137 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.846 -28.154 1.494 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.361 -27.358 3.223 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.834 -28.889 0.895 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.356 -28.093 2.627 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.598 -28.851 1.476 1.00 0.00 C ATOM 0 H TRP A 408 7.910 -24.704 6.099 1.00 0.00 H new ATOM 0 HA TRP A 408 6.073 -26.805 5.664 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.489 -25.014 4.088 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.187 -25.438 3.985 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.816 -26.902 1.996 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.601 -28.444 0.330 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.167 -26.778 4.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.016 -29.470 0.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.365 -28.083 3.057 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.790 -29.418 1.037 1.00 0.00 H new ATOM 828 N GLN A 409 9.253 -27.629 5.743 1.00 0.00 N ATOM 829 CA GLN A 409 10.148 -28.780 5.842 1.00 0.00 C ATOM 830 C GLN A 409 9.932 -29.556 7.111 1.00 0.00 C ATOM 831 O GLN A 409 10.050 -30.772 7.122 1.00 0.00 O ATOM 832 CB GLN A 409 11.616 -28.423 5.650 1.00 0.00 C ATOM 833 CG GLN A 409 11.964 -27.890 4.270 1.00 0.00 C ATOM 834 CD GLN A 409 13.446 -27.630 4.114 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.938 -26.547 4.415 1.00 0.00 O ATOM 836 NE2 GLN A 409 14.174 -28.613 3.641 1.00 0.00 N ATOM 0 H GLN A 409 9.718 -26.724 5.811 1.00 0.00 H new ATOM 0 HA GLN A 409 9.881 -29.429 5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.895 -27.677 6.394 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.220 -29.309 5.845 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.641 -28.606 3.514 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.414 -26.966 4.090 1.00 0.00 H new ATOM 0 HE21 GLN A 409 13.736 -29.502 3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.178 -28.489 3.514 1.00 0.00 H new ATOM 845 N GLU A 410 9.588 -28.873 8.159 1.00 0.00 N ATOM 846 CA GLU A 410 9.280 -29.510 9.411 1.00 0.00 C ATOM 847 C GLU A 410 7.946 -30.257 9.349 1.00 0.00 C ATOM 848 O GLU A 410 7.704 -31.179 10.132 1.00 0.00 O ATOM 849 CB GLU A 410 9.322 -28.500 10.558 1.00 0.00 C ATOM 850 CG GLU A 410 10.732 -28.034 10.888 1.00 0.00 C ATOM 851 CD GLU A 410 11.605 -29.173 11.339 1.00 0.00 C ATOM 852 OE1 GLU A 410 11.545 -29.530 12.523 1.00 0.00 O ATOM 853 OE2 GLU A 410 12.346 -29.759 10.509 1.00 0.00 O ATOM 0 H GLU A 410 9.511 -27.856 8.175 1.00 0.00 H new ATOM 0 HA GLU A 410 10.047 -30.259 9.607 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.712 -27.636 10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.876 -28.948 11.446 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.174 -27.563 10.010 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.691 -27.276 11.670 1.00 0.00 H new ATOM 860 N SER A 411 7.097 -29.890 8.401 1.00 0.00 N ATOM 861 CA SER A 411 5.834 -30.569 8.241 1.00 0.00 C ATOM 862 C SER A 411 5.951 -31.664 7.150 1.00 0.00 C ATOM 863 O SER A 411 5.074 -32.528 7.049 1.00 0.00 O ATOM 864 CB SER A 411 4.738 -29.531 7.883 1.00 0.00 C ATOM 865 OG SER A 411 3.427 -30.098 7.869 1.00 0.00 O ATOM 0 H SER A 411 7.263 -29.132 7.739 1.00 0.00 H new ATOM 0 HA SER A 411 5.557 -31.060 9.174 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.768 -28.713 8.603 1.00 0.00 H new ATOM 0 HB3 SER A 411 4.955 -29.102 6.905 1.00 0.00 H new ATOM 0 HG SER A 411 3.476 -31.028 7.564 1.00 0.00 H new ATOM 871 N GLU A 412 7.067 -31.630 6.388 1.00 0.00 N ATOM 872 CA GLU A 412 7.453 -32.601 5.357 1.00 0.00 C ATOM 873 C GLU A 412 8.556 -31.992 4.495 1.00 0.00 C ATOM 874 O GLU A 412 9.722 -32.359 4.612 1.00 0.00 O ATOM 875 CB GLU A 412 6.284 -33.070 4.466 1.00 0.00 C ATOM 876 CG GLU A 412 6.719 -34.093 3.445 1.00 0.00 C ATOM 877 CD GLU A 412 5.576 -34.782 2.743 1.00 0.00 C ATOM 878 OE1 GLU A 412 5.111 -35.823 3.250 1.00 0.00 O ATOM 879 OE2 GLU A 412 5.150 -34.328 1.661 1.00 0.00 O ATOM 0 H GLU A 412 7.754 -30.883 6.486 1.00 0.00 H new ATOM 0 HA GLU A 412 7.805 -33.493 5.876 1.00 0.00 H new ATOM 0 HB2 GLU A 412 5.500 -33.495 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 412 5.852 -32.210 3.955 1.00 0.00 H new ATOM 0 HG2 GLU A 412 7.348 -33.604 2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.335 -34.845 3.938 1.00 0.00 H new ATOM 886 N GLY A 413 8.174 -31.041 3.668 1.00 0.00 N ATOM 887 CA GLY A 413 9.113 -30.329 2.823 1.00 0.00 C ATOM 888 C GLY A 413 9.658 -31.145 1.705 1.00 0.00 C ATOM 889 O GLY A 413 10.875 -31.144 1.465 1.00 0.00 O ATOM 0 H GLY A 413 7.205 -30.739 3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 413 8.620 -29.449 2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 413 9.941 -29.973 3.436 1.00 0.00 H new ATOM 893 N GLN A 414 8.811 -31.839 1.021 1.00 0.00 N ATOM 894 CA GLN A 414 9.255 -32.575 -0.105 1.00 0.00 C ATOM 895 C GLN A 414 8.960 -31.753 -1.340 1.00 0.00 C ATOM 896 O GLN A 414 7.916 -31.903 -1.991 1.00 0.00 O ATOM 897 CB GLN A 414 8.638 -33.975 -0.180 1.00 0.00 C ATOM 898 CG GLN A 414 9.285 -34.833 -1.253 1.00 0.00 C ATOM 899 CD GLN A 414 10.776 -35.056 -1.013 1.00 0.00 C ATOM 900 OE1 GLN A 414 11.181 -35.186 0.233 1.00 0.00 O flip ATOM 901 NE2 GLN A 414 11.551 -35.159 -1.958 1.00 0.00 N flip ATOM 0 H GLN A 414 7.814 -31.909 1.224 1.00 0.00 H new ATOM 0 HA GLN A 414 10.328 -32.750 -0.022 1.00 0.00 H new ATOM 0 HB2 GLN A 414 8.741 -34.467 0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.570 -33.889 -0.382 1.00 0.00 H new ATOM 0 HG2 GLN A 414 8.780 -35.798 -1.294 1.00 0.00 H new ATOM 0 HG3 GLN A 414 9.145 -34.359 -2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 414 11.208 -35.053 -2.913 1.00 0.00 H new ATOM 0 HE22 GLN A 414 12.539 -35.350 -1.789 1.00 0.00 H new ATOM 910 N GLY A 415 9.839 -30.823 -1.587 1.00 0.00 N ATOM 911 CA GLY A 415 9.668 -29.902 -2.657 1.00 0.00 C ATOM 912 C GLY A 415 9.234 -28.560 -2.116 1.00 0.00 C ATOM 913 O GLY A 415 8.794 -28.494 -0.967 1.00 0.00 O ATOM 0 H GLY A 415 10.694 -30.688 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.601 -29.796 -3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 415 8.923 -30.279 -3.358 1.00 0.00 H new ATOM 917 N CYS A 416 9.399 -27.490 -2.905 1.00 0.00 N ATOM 918 CA CYS A 416 8.995 -26.138 -2.497 1.00 0.00 C ATOM 919 C CYS A 416 7.514 -26.140 -2.040 1.00 0.00 C ATOM 920 O CYS A 416 6.705 -26.844 -2.609 1.00 0.00 O ATOM 921 CB CYS A 416 9.097 -25.179 -3.685 1.00 0.00 C ATOM 922 SG CYS A 416 10.541 -25.383 -4.803 1.00 0.00 S ATOM 0 H CYS A 416 9.813 -27.536 -3.836 1.00 0.00 H new ATOM 0 HA CYS A 416 9.651 -25.823 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.190 -25.281 -4.281 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.110 -24.160 -3.297 1.00 0.00 H new ATOM 0 HG CYS A 416 10.152 -25.923 -5.920 1.00 0.00 H new ATOM 927 N PRO A 417 7.149 -25.330 -1.047 1.00 0.00 N ATOM 928 CA PRO A 417 5.764 -25.269 -0.514 1.00 0.00 C ATOM 929 C PRO A 417 4.678 -24.975 -1.581 1.00 0.00 C ATOM 930 O PRO A 417 3.504 -25.302 -1.393 1.00 0.00 O ATOM 931 CB PRO A 417 5.813 -24.149 0.531 1.00 0.00 C ATOM 932 CG PRO A 417 7.134 -23.477 0.352 1.00 0.00 C ATOM 933 CD PRO A 417 8.053 -24.449 -0.317 1.00 0.00 C ATOM 0 HA PRO A 417 5.473 -26.239 -0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.994 -23.444 0.386 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.713 -24.551 1.539 1.00 0.00 H new ATOM 0 HG2 PRO A 417 7.026 -22.576 -0.252 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.540 -23.169 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.750 -23.946 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.651 -25.000 0.409 1.00 0.00 H new ATOM 941 N PHE A 418 5.077 -24.378 -2.687 1.00 0.00 N ATOM 942 CA PHE A 418 4.155 -24.070 -3.774 1.00 0.00 C ATOM 943 C PHE A 418 3.966 -25.298 -4.690 1.00 0.00 C ATOM 944 O PHE A 418 2.991 -26.055 -4.600 1.00 0.00 O ATOM 945 CB PHE A 418 4.705 -22.936 -4.671 1.00 0.00 C ATOM 946 CG PHE A 418 4.892 -21.571 -4.075 1.00 0.00 C ATOM 947 CD1 PHE A 418 5.967 -21.280 -3.245 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.033 -20.545 -4.429 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.163 -19.997 -2.788 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.220 -19.268 -3.960 1.00 0.00 C ATOM 951 CZ PHE A 418 5.289 -18.991 -3.143 1.00 0.00 C ATOM 0 H PHE A 418 6.041 -24.093 -2.861 1.00 0.00 H new ATOM 0 HA PHE A 418 3.215 -23.773 -3.309 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.670 -23.261 -5.061 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.034 -22.835 -5.524 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.652 -22.064 -2.957 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.201 -20.752 -5.086 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.005 -19.777 -2.148 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.529 -18.484 -4.233 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.445 -17.986 -2.779 1.00 0.00 H new ATOM 961 N CYS A 419 4.972 -25.496 -5.493 1.00 0.00 N ATOM 962 CA CYS A 419 5.039 -26.417 -6.591 1.00 0.00 C ATOM 963 C CYS A 419 5.384 -27.826 -6.156 1.00 0.00 C ATOM 964 O CYS A 419 4.970 -28.807 -6.786 1.00 0.00 O ATOM 965 CB CYS A 419 6.149 -25.851 -7.416 1.00 0.00 C ATOM 966 SG CYS A 419 7.349 -24.985 -6.322 1.00 0.00 S ATOM 0 H CYS A 419 5.841 -24.972 -5.387 1.00 0.00 H new ATOM 0 HA CYS A 419 4.084 -26.510 -7.108 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.651 -26.648 -7.965 1.00 0.00 H new ATOM 0 HB3 CYS A 419 5.749 -25.157 -8.156 1.00 0.00 H new ATOM 0 HG CYS A 419 8.560 -25.317 -6.657 1.00 0.00 H new ATOM 971 N ARG A 420 6.129 -27.900 -5.071 1.00 0.00 N ATOM 972 CA ARG A 420 6.649 -29.130 -4.511 1.00 0.00 C ATOM 973 C ARG A 420 7.728 -29.736 -5.399 1.00 0.00 C ATOM 974 O ARG A 420 7.973 -30.947 -5.387 1.00 0.00 O ATOM 975 CB ARG A 420 5.548 -30.119 -4.125 1.00 0.00 C ATOM 976 CG ARG A 420 4.684 -29.635 -2.967 1.00 0.00 C ATOM 977 CD ARG A 420 3.613 -30.647 -2.599 1.00 0.00 C ATOM 978 NE ARG A 420 2.639 -30.849 -3.681 1.00 0.00 N ATOM 979 CZ ARG A 420 2.084 -32.024 -4.009 1.00 0.00 C ATOM 980 NH1 ARG A 420 2.420 -33.133 -3.354 1.00 0.00 N ATOM 981 NH2 ARG A 420 1.186 -32.081 -4.991 1.00 0.00 N ATOM 0 H ARG A 420 6.398 -27.074 -4.536 1.00 0.00 H new ATOM 0 HA ARG A 420 7.135 -28.874 -3.570 1.00 0.00 H new ATOM 0 HB2 ARG A 420 4.913 -30.302 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.003 -31.072 -3.856 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.315 -29.442 -2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.213 -28.689 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 420 4.085 -31.599 -2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.092 -30.311 -1.702 1.00 0.00 H new ATOM 0 HE ARG A 420 2.364 -30.031 -4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 420 3.103 -33.091 -2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 420 1.994 -34.024 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 420 0.923 -31.232 -5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 420 0.762 -32.974 -5.243 1.00 0.00 H new ATOM 995 N CYS A 421 8.430 -28.859 -6.101 1.00 0.00 N ATOM 996 CA CYS A 421 9.524 -29.253 -6.940 1.00 0.00 C ATOM 997 C CYS A 421 10.837 -29.311 -6.137 1.00 0.00 C ATOM 998 O CYS A 421 10.942 -28.715 -5.062 1.00 0.00 O ATOM 999 CB CYS A 421 9.642 -28.283 -8.113 1.00 0.00 C ATOM 1000 SG CYS A 421 9.802 -26.528 -7.616 1.00 0.00 S ATOM 0 H CYS A 421 8.248 -27.855 -6.097 1.00 0.00 H new ATOM 0 HA CYS A 421 9.333 -30.254 -7.328 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.508 -28.560 -8.714 1.00 0.00 H new ATOM 0 HB3 CYS A 421 8.764 -28.391 -8.750 1.00 0.00 H new ATOM 0 HG CYS A 421 11.050 -26.170 -7.684 1.00 0.00 H new ATOM 1005 N GLU A 422 11.801 -29.973 -6.731 1.00 0.00 N ATOM 1006 CA GLU A 422 13.152 -30.307 -6.217 1.00 0.00 C ATOM 1007 C GLU A 422 13.760 -29.357 -5.173 1.00 0.00 C ATOM 1008 O GLU A 422 13.998 -28.171 -5.436 1.00 0.00 O ATOM 1009 CB GLU A 422 14.164 -30.409 -7.381 1.00 0.00 C ATOM 1010 CG GLU A 422 13.833 -31.411 -8.480 1.00 0.00 C ATOM 1011 CD GLU A 422 12.651 -31.007 -9.330 1.00 0.00 C ATOM 1012 OE1 GLU A 422 12.816 -30.212 -10.272 1.00 0.00 O ATOM 1013 OE2 GLU A 422 11.511 -31.454 -9.041 1.00 0.00 O ATOM 0 H GLU A 422 11.670 -30.335 -7.676 1.00 0.00 H new ATOM 0 HA GLU A 422 12.982 -31.254 -5.705 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.262 -29.423 -7.836 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.138 -30.667 -6.965 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.705 -31.536 -9.121 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.629 -32.381 -8.027 1.00 0.00 H new ATOM 1020 N ILE A 423 14.046 -29.919 -4.012 1.00 0.00 N ATOM 1021 CA ILE A 423 14.824 -29.261 -2.981 1.00 0.00 C ATOM 1022 C ILE A 423 16.103 -30.069 -2.791 1.00 0.00 C ATOM 1023 O ILE A 423 16.057 -31.230 -2.383 1.00 0.00 O ATOM 1024 CB ILE A 423 14.098 -29.151 -1.595 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.852 -28.265 -1.689 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.056 -28.607 -0.523 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.129 -28.070 -0.366 1.00 0.00 C ATOM 0 H ILE A 423 13.740 -30.858 -3.757 1.00 0.00 H new ATOM 0 HA ILE A 423 15.004 -28.239 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 423 13.781 -30.153 -1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.141 -27.290 -2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.160 -28.704 -2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.533 -28.538 0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 423 15.908 -29.279 -0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.407 -27.618 -0.817 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.259 -27.431 -0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.806 -29.038 0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.803 -27.601 0.351 1.00 0.00 H new ATOM 1039 N LYS A 424 17.213 -29.497 -3.148 1.00 0.00 N ATOM 1040 CA LYS A 424 18.489 -30.142 -2.973 1.00 0.00 C ATOM 1041 C LYS A 424 19.388 -29.277 -2.096 1.00 0.00 C ATOM 1042 O LYS A 424 20.134 -29.791 -1.270 1.00 0.00 O ATOM 1043 CB LYS A 424 19.151 -30.407 -4.332 1.00 0.00 C ATOM 1044 CG LYS A 424 20.492 -31.129 -4.260 1.00 0.00 C ATOM 1045 CD LYS A 424 21.075 -31.331 -5.645 1.00 0.00 C ATOM 1046 CE LYS A 424 22.465 -31.951 -5.590 1.00 0.00 C ATOM 1047 NZ LYS A 424 23.059 -32.077 -6.937 1.00 0.00 N ATOM 0 H LYS A 424 17.265 -28.570 -3.569 1.00 0.00 H new ATOM 0 HA LYS A 424 18.335 -31.102 -2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 424 18.469 -30.997 -4.944 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.294 -29.455 -4.843 1.00 0.00 H new ATOM 0 HG2 LYS A 424 21.187 -30.553 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 424 20.363 -32.095 -3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 424 20.414 -31.973 -6.227 1.00 0.00 H new ATOM 0 HD3 LYS A 424 21.125 -30.372 -6.161 1.00 0.00 H new ATOM 0 HE2 LYS A 424 23.112 -31.339 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 424 22.407 -32.935 -5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 24.005 -32.503 -6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 22.454 -32.682 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 23.137 -31.135 -7.371 1.00 0.00 H new ATOM 1061 N GLY A 425 19.293 -27.973 -2.253 1.00 0.00 N ATOM 1062 CA GLY A 425 20.129 -27.077 -1.484 1.00 0.00 C ATOM 1063 C GLY A 425 19.430 -25.776 -1.191 1.00 0.00 C ATOM 1064 O GLY A 425 18.288 -25.580 -1.618 1.00 0.00 O ATOM 0 H GLY A 425 18.652 -27.514 -2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.411 -27.557 -0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.051 -26.880 -2.032 1.00 0.00 H new ATOM 1068 N THR A 426 20.109 -24.882 -0.505 1.00 0.00 N ATOM 1069 CA THR A 426 19.563 -23.600 -0.107 1.00 0.00 C ATOM 1070 C THR A 426 20.653 -22.510 -0.112 1.00 0.00 C ATOM 1071 O THR A 426 21.723 -22.688 0.478 1.00 0.00 O ATOM 1072 CB THR A 426 18.909 -23.685 1.301 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.753 -24.448 2.187 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.521 -24.314 1.245 1.00 0.00 C ATOM 0 H THR A 426 21.072 -25.027 -0.203 1.00 0.00 H new ATOM 0 HA THR A 426 18.796 -23.331 -0.833 1.00 0.00 H new ATOM 0 HB THR A 426 18.799 -22.668 1.677 1.00 0.00 H new ATOM 0 HG1 THR A 426 19.337 -24.497 3.073 1.00 0.00 H new ATOM 0 HG21 THR A 426 17.099 -24.355 2.249 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.875 -23.714 0.604 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.595 -25.324 0.841 1.00 0.00 H new ATOM 1082 N GLU A 427 20.377 -21.419 -0.789 1.00 0.00 N ATOM 1083 CA GLU A 427 21.280 -20.278 -0.867 1.00 0.00 C ATOM 1084 C GLU A 427 20.562 -19.062 -0.256 1.00 0.00 C ATOM 1085 O GLU A 427 19.403 -18.817 -0.573 1.00 0.00 O ATOM 1086 CB GLU A 427 21.609 -20.006 -2.344 1.00 0.00 C ATOM 1087 CG GLU A 427 22.559 -18.836 -2.628 1.00 0.00 C ATOM 1088 CD GLU A 427 23.990 -19.081 -2.200 1.00 0.00 C ATOM 1089 OE1 GLU A 427 24.695 -19.871 -2.856 1.00 0.00 O ATOM 1090 OE2 GLU A 427 24.455 -18.440 -1.238 1.00 0.00 O ATOM 0 H GLU A 427 19.510 -21.291 -1.310 1.00 0.00 H new ATOM 0 HA GLU A 427 22.206 -20.473 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 427 22.045 -20.910 -2.769 1.00 0.00 H new ATOM 0 HB3 GLU A 427 20.674 -19.823 -2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 427 22.543 -18.621 -3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.186 -17.948 -2.118 1.00 0.00 H new ATOM 1097 N PRO A 428 21.200 -18.334 0.661 1.00 0.00 N ATOM 1098 CA PRO A 428 20.605 -17.140 1.266 1.00 0.00 C ATOM 1099 C PRO A 428 20.499 -15.982 0.258 1.00 0.00 C ATOM 1100 O PRO A 428 21.463 -15.645 -0.433 1.00 0.00 O ATOM 1101 CB PRO A 428 21.566 -16.787 2.407 1.00 0.00 C ATOM 1102 CG PRO A 428 22.870 -17.396 2.018 1.00 0.00 C ATOM 1103 CD PRO A 428 22.548 -18.608 1.183 1.00 0.00 C ATOM 0 HA PRO A 428 19.585 -17.317 1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.655 -15.707 2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 428 21.213 -17.186 3.358 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.476 -16.687 1.454 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.446 -17.675 2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.269 -18.740 0.376 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.567 -19.520 1.780 1.00 0.00 H new