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 -151:sc= 0.866 USER MOD Set 1.2: A 398 HIS : no HE2:sc= -2.8 K(o=-6.5,f=-11!) USER MOD Set 1.3: A 416 CYS SG : rot 112:sc= -1.69! USER MOD Set 1.4: A 421 CYS SG : rot 118:sc= -2.88! USER MOD Set 2.1: A 381 CYS SG : rot -115:sc= -1.19! USER MOD Set 2.2: A 384 CYS SG : rot -122:sc= -4.28! USER MOD Set 2.3: A 387 ASN : amide:sc= 0.00213 K(o=-14,f=-16) USER MOD Set 2.4: A 401 CYS SG : rot -57:sc= -3.95! USER MOD Set 2.5: A 403 SER OG : rot -160:sc= 0.031 USER MOD Set 2.6: A 404 CYS SG : rot 77:sc= -4.32! USER MOD Single : A 382 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00119) USER MOD Single : A 389 LYS NZ :NH3+ -171:sc= 1.28 (180deg=1.11) USER MOD Single : A 392 LYS NZ :NH3+ 175:sc= 1.26 (180deg=1.13) USER MOD Single : A 400 MET CE :methyl 167:sc= -0.905 (180deg=-1.27) USER MOD Single : A 402 THR OG1 : rot 126:sc= -1.37! USER MOD Single : A 406 THR OG1 : rot 69:sc= 0.0846 USER MOD Single : A 407 SER OG : rot 106:sc= 0.0684 USER MOD Single : A 409 GLN :FLIP amide:sc= -0.0313 F(o=-1.7!,f=-0.031) USER MOD Single : A 411 SER OG : rot -44:sc= 0.315 USER MOD Single : A 414 GLN : amide:sc= -0.252 X(o=-0.25,f=-0.46) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 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 9.123 -9.584 -1.417 1.00 0.00 N ATOM 395 CA LEU A 380 8.141 -10.336 -0.607 1.00 0.00 C ATOM 396 C LEU A 380 7.955 -11.814 -0.962 1.00 0.00 C ATOM 397 O LEU A 380 7.901 -12.216 -2.124 1.00 0.00 O ATOM 398 CB LEU A 380 6.789 -9.624 -0.543 1.00 0.00 C ATOM 399 CG LEU A 380 6.512 -8.795 0.718 1.00 0.00 C ATOM 400 CD1 LEU A 380 7.653 -7.862 1.058 1.00 0.00 C ATOM 401 CD2 LEU A 380 5.224 -8.016 0.560 1.00 0.00 C ATOM 0 HA LEU A 380 8.599 -10.348 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.708 -8.966 -1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.004 -10.374 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 380 6.413 -9.495 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 380 7.407 -7.299 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 380 8.559 -8.443 1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 380 7.817 -7.171 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 380 5.039 -7.432 1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 380 5.307 -7.346 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 380 4.397 -8.708 0.400 1.00 0.00 H new ATOM 413 N CYS A 381 7.895 -12.598 0.078 1.00 0.00 N ATOM 414 CA CYS A 381 7.607 -14.001 0.043 1.00 0.00 C ATOM 415 C CYS A 381 6.101 -14.158 -0.090 1.00 0.00 C ATOM 416 O CYS A 381 5.367 -13.802 0.827 1.00 0.00 O ATOM 417 CB CYS A 381 8.119 -14.608 1.376 1.00 0.00 C ATOM 418 SG CYS A 381 7.565 -16.327 1.824 1.00 0.00 S ATOM 0 H CYS A 381 8.055 -12.254 1.025 1.00 0.00 H new ATOM 0 HA CYS A 381 8.089 -14.509 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.209 -14.605 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.820 -13.940 2.184 1.00 0.00 H new ATOM 0 HG CYS A 381 6.829 -16.281 2.895 1.00 0.00 H new ATOM 423 N LYS A 382 5.649 -14.690 -1.218 1.00 0.00 N ATOM 424 CA LYS A 382 4.206 -14.837 -1.528 1.00 0.00 C ATOM 425 C LYS A 382 3.446 -15.688 -0.497 1.00 0.00 C ATOM 426 O LYS A 382 2.217 -15.625 -0.416 1.00 0.00 O ATOM 427 CB LYS A 382 4.018 -15.465 -2.911 1.00 0.00 C ATOM 428 CG LYS A 382 4.478 -14.626 -4.087 1.00 0.00 C ATOM 429 CD LYS A 382 4.424 -15.428 -5.391 1.00 0.00 C ATOM 430 CE LYS A 382 3.011 -15.921 -5.742 1.00 0.00 C ATOM 431 NZ LYS A 382 2.071 -14.815 -6.025 1.00 0.00 N ATOM 0 H LYS A 382 6.263 -15.037 -1.955 1.00 0.00 H new ATOM 0 HA LYS A 382 3.791 -13.829 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 382 4.555 -16.413 -2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 382 2.961 -15.694 -3.044 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.848 -13.741 -4.175 1.00 0.00 H new ATOM 0 HG3 LYS A 382 5.496 -14.277 -3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 382 4.799 -14.809 -6.206 1.00 0.00 H new ATOM 0 HD3 LYS A 382 5.091 -16.286 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 382 3.066 -16.577 -6.611 1.00 0.00 H new ATOM 0 HE3 LYS A 382 2.624 -16.518 -4.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 1.139 -15.206 -6.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 1.981 -14.212 -5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 2.430 -14.249 -6.820 1.00 0.00 H new ATOM 445 N ILE A 383 4.165 -16.475 0.269 1.00 0.00 N ATOM 446 CA ILE A 383 3.544 -17.379 1.229 1.00 0.00 C ATOM 447 C ILE A 383 3.033 -16.601 2.450 1.00 0.00 C ATOM 448 O ILE A 383 1.994 -16.917 3.011 1.00 0.00 O ATOM 449 CB ILE A 383 4.546 -18.461 1.713 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.311 -19.045 0.532 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.793 -19.577 2.418 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.368 -20.058 0.913 1.00 0.00 C ATOM 0 H ILE A 383 5.184 -16.513 0.251 1.00 0.00 H new ATOM 0 HA ILE A 383 2.710 -17.864 0.723 1.00 0.00 H new ATOM 0 HB ILE A 383 5.252 -17.996 2.401 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.601 -19.516 -0.148 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.786 -18.231 -0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.499 -20.335 2.757 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.259 -19.170 3.276 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.080 -20.028 1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.864 -20.423 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.103 -19.589 1.567 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.900 -20.894 1.433 1.00 0.00 H new ATOM 464 N CYS A 384 3.752 -15.575 2.826 1.00 0.00 N ATOM 465 CA CYS A 384 3.421 -14.816 4.015 1.00 0.00 C ATOM 466 C CYS A 384 3.073 -13.351 3.705 1.00 0.00 C ATOM 467 O CYS A 384 2.280 -12.724 4.411 1.00 0.00 O ATOM 468 CB CYS A 384 4.590 -14.941 4.993 1.00 0.00 C ATOM 469 SG CYS A 384 6.253 -14.917 4.174 1.00 0.00 S ATOM 0 H CYS A 384 4.576 -15.241 2.326 1.00 0.00 H new ATOM 0 HA CYS A 384 2.517 -15.226 4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.538 -14.125 5.714 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.485 -15.869 5.554 1.00 0.00 H new ATOM 0 HG CYS A 384 6.895 -16.010 4.462 1.00 0.00 H new ATOM 474 N ALA A 385 3.688 -12.823 2.642 1.00 0.00 N ATOM 475 CA ALA A 385 3.521 -11.434 2.165 1.00 0.00 C ATOM 476 C ALA A 385 4.045 -10.422 3.183 1.00 0.00 C ATOM 477 O ALA A 385 3.771 -9.242 3.092 1.00 0.00 O ATOM 478 CB ALA A 385 2.074 -11.135 1.764 1.00 0.00 C ATOM 0 H ALA A 385 4.337 -13.361 2.068 1.00 0.00 H new ATOM 0 HA ALA A 385 4.127 -11.332 1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 385 1.998 -10.104 1.420 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.772 -11.808 0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.421 -11.280 2.624 1.00 0.00 H new ATOM 484 N GLU A 386 4.838 -10.895 4.108 1.00 0.00 N ATOM 485 CA GLU A 386 5.425 -10.043 5.138 1.00 0.00 C ATOM 486 C GLU A 386 6.920 -10.044 5.018 1.00 0.00 C ATOM 487 O GLU A 386 7.573 -8.997 5.020 1.00 0.00 O ATOM 488 CB GLU A 386 5.045 -10.529 6.540 1.00 0.00 C ATOM 489 CG GLU A 386 3.579 -10.408 6.875 1.00 0.00 C ATOM 490 CD GLU A 386 3.096 -8.987 6.780 1.00 0.00 C ATOM 491 OE1 GLU A 386 3.544 -8.135 7.571 1.00 0.00 O ATOM 492 OE2 GLU A 386 2.230 -8.697 5.936 1.00 0.00 O ATOM 0 H GLU A 386 5.102 -11.878 4.179 1.00 0.00 H new ATOM 0 HA GLU A 386 5.037 -9.035 4.993 1.00 0.00 H new ATOM 0 HB2 GLU A 386 5.341 -11.573 6.640 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.619 -9.963 7.274 1.00 0.00 H new ATOM 0 HG2 GLU A 386 2.999 -11.034 6.197 1.00 0.00 H new ATOM 0 HG3 GLU A 386 3.405 -10.784 7.883 1.00 0.00 H new ATOM 499 N ASN A 387 7.453 -11.222 4.877 1.00 0.00 N ATOM 500 CA ASN A 387 8.876 -11.417 4.834 1.00 0.00 C ATOM 501 C ASN A 387 9.368 -11.362 3.434 1.00 0.00 C ATOM 502 O ASN A 387 8.596 -11.538 2.487 1.00 0.00 O ATOM 503 CB ASN A 387 9.294 -12.755 5.446 1.00 0.00 C ATOM 504 CG ASN A 387 9.217 -12.827 6.953 1.00 0.00 C ATOM 505 OD1 ASN A 387 9.330 -11.822 7.655 1.00 0.00 O ATOM 506 ND2 ASN A 387 9.074 -14.017 7.463 1.00 0.00 N ATOM 0 H ASN A 387 6.911 -12.081 4.788 1.00 0.00 H new ATOM 0 HA ASN A 387 9.318 -10.612 5.422 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.663 -13.540 5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.317 -12.972 5.140 1.00 0.00 H new ATOM 0 HD21 ASN A 387 9.053 -14.139 8.475 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.983 -14.827 6.850 1.00 0.00 H new ATOM 513 N ASP A 388 10.636 -11.141 3.303 1.00 0.00 N ATOM 514 CA ASP A 388 11.288 -11.071 2.019 1.00 0.00 C ATOM 515 C ASP A 388 11.787 -12.448 1.664 1.00 0.00 C ATOM 516 O ASP A 388 11.947 -13.298 2.545 1.00 0.00 O ATOM 517 CB ASP A 388 12.507 -10.134 2.071 1.00 0.00 C ATOM 518 CG ASP A 388 12.204 -8.756 2.596 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.133 -8.587 3.843 1.00 0.00 O ATOM 520 OD2 ASP A 388 12.076 -7.814 1.811 1.00 0.00 O ATOM 0 H ASP A 388 11.265 -11.001 4.093 1.00 0.00 H new ATOM 0 HA ASP A 388 10.574 -10.695 1.286 1.00 0.00 H new ATOM 0 HB2 ASP A 388 13.274 -10.589 2.698 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.926 -10.045 1.069 1.00 0.00 H new ATOM 525 N LYS A 389 11.989 -12.668 0.393 1.00 0.00 N ATOM 526 CA LYS A 389 12.590 -13.863 -0.128 1.00 0.00 C ATOM 527 C LYS A 389 13.994 -13.968 0.457 1.00 0.00 C ATOM 528 O LYS A 389 14.887 -13.196 0.113 1.00 0.00 O ATOM 529 CB LYS A 389 12.623 -13.801 -1.670 1.00 0.00 C ATOM 530 CG LYS A 389 11.240 -13.819 -2.359 1.00 0.00 C ATOM 531 CD LYS A 389 11.365 -13.505 -3.858 1.00 0.00 C ATOM 532 CE LYS A 389 10.118 -13.903 -4.670 1.00 0.00 C ATOM 533 NZ LYS A 389 8.915 -13.072 -4.408 1.00 0.00 N ATOM 0 H LYS A 389 11.731 -11.997 -0.331 1.00 0.00 H new ATOM 0 HA LYS A 389 12.015 -14.746 0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 389 13.149 -12.895 -1.970 1.00 0.00 H new ATOM 0 HB3 LYS A 389 13.206 -14.645 -2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 389 10.777 -14.797 -2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 389 10.584 -13.089 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 389 11.547 -12.438 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 389 12.234 -14.026 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 389 10.359 -13.845 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 389 9.878 -14.944 -4.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 8.090 -13.499 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 8.745 -13.021 -3.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 9.067 -12.113 -4.782 1.00 0.00 H new ATOM 547 N ASP A 390 14.143 -14.888 1.367 1.00 0.00 N ATOM 548 CA ASP A 390 15.350 -15.035 2.155 1.00 0.00 C ATOM 549 C ASP A 390 16.054 -16.329 1.830 1.00 0.00 C ATOM 550 O ASP A 390 17.254 -16.461 2.041 1.00 0.00 O ATOM 551 CB ASP A 390 14.977 -14.990 3.638 1.00 0.00 C ATOM 552 CG ASP A 390 16.148 -15.095 4.590 1.00 0.00 C ATOM 553 OD1 ASP A 390 16.855 -14.092 4.786 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.324 -16.161 5.232 1.00 0.00 O ATOM 0 H ASP A 390 13.421 -15.573 1.592 1.00 0.00 H new ATOM 0 HA ASP A 390 16.034 -14.220 1.919 1.00 0.00 H new ATOM 0 HB2 ASP A 390 14.448 -14.058 3.837 1.00 0.00 H new ATOM 0 HB3 ASP A 390 14.282 -15.803 3.848 1.00 0.00 H new ATOM 559 N VAL A 391 15.325 -17.271 1.278 1.00 0.00 N ATOM 560 CA VAL A 391 15.887 -18.544 0.954 1.00 0.00 C ATOM 561 C VAL A 391 15.585 -18.912 -0.499 1.00 0.00 C ATOM 562 O VAL A 391 14.472 -18.692 -1.019 1.00 0.00 O ATOM 563 CB VAL A 391 15.408 -19.662 1.914 1.00 0.00 C ATOM 564 CG1 VAL A 391 13.942 -20.007 1.718 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.284 -20.889 1.812 1.00 0.00 C ATOM 0 H VAL A 391 14.337 -17.170 1.046 1.00 0.00 H new ATOM 0 HA VAL A 391 16.966 -18.459 1.079 1.00 0.00 H new ATOM 0 HB VAL A 391 15.503 -19.268 2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.657 -20.795 2.415 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.332 -19.122 1.902 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.783 -20.351 0.696 1.00 0.00 H new ATOM 0 HG21 VAL A 391 15.920 -21.654 2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.255 -21.273 0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.310 -20.626 2.072 1.00 0.00 H new ATOM 575 N LYS A 392 16.582 -19.390 -1.139 1.00 0.00 N ATOM 576 CA LYS A 392 16.547 -19.803 -2.493 1.00 0.00 C ATOM 577 C LYS A 392 16.718 -21.303 -2.540 1.00 0.00 C ATOM 578 O LYS A 392 17.726 -21.840 -2.068 1.00 0.00 O ATOM 579 CB LYS A 392 17.684 -19.093 -3.208 1.00 0.00 C ATOM 580 CG LYS A 392 17.982 -19.512 -4.623 1.00 0.00 C ATOM 581 CD LYS A 392 19.155 -18.701 -5.102 1.00 0.00 C ATOM 582 CE LYS A 392 19.685 -19.156 -6.429 1.00 0.00 C ATOM 583 NZ LYS A 392 20.883 -18.382 -6.783 1.00 0.00 N ATOM 0 H LYS A 392 17.499 -19.512 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 392 15.603 -19.554 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.465 -18.025 -3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.590 -19.230 -2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.210 -20.577 -4.667 1.00 0.00 H new ATOM 0 HG3 LYS A 392 17.115 -19.345 -5.262 1.00 0.00 H new ATOM 0 HD2 LYS A 392 18.859 -17.655 -5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.953 -18.755 -4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 392 19.927 -20.218 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 392 18.921 -19.032 -7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 21.293 -18.759 -7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.623 -17.385 -6.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 21.582 -18.454 -6.016 1.00 0.00 H new ATOM 597 N ILE A 393 15.733 -21.967 -3.048 1.00 0.00 N ATOM 598 CA ILE A 393 15.750 -23.398 -3.154 1.00 0.00 C ATOM 599 C ILE A 393 16.553 -23.801 -4.388 1.00 0.00 C ATOM 600 O ILE A 393 16.210 -23.429 -5.504 1.00 0.00 O ATOM 601 CB ILE A 393 14.301 -23.996 -3.257 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.467 -23.795 -1.964 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.339 -25.462 -3.621 1.00 0.00 C ATOM 604 CD1 ILE A 393 12.949 -22.390 -1.711 1.00 0.00 C ATOM 0 H ILE A 393 14.883 -21.532 -3.406 1.00 0.00 H new ATOM 0 HA ILE A 393 16.211 -23.796 -2.250 1.00 0.00 H new ATOM 0 HB ILE A 393 13.805 -23.440 -4.053 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.615 -24.473 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.078 -24.093 -1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.321 -25.848 -3.685 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.835 -25.585 -4.584 1.00 0.00 H new ATOM 0 HG23 ILE A 393 14.888 -26.012 -2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.382 -22.373 -0.780 1.00 0.00 H new ATOM 0 HD12 ILE A 393 13.790 -21.700 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.303 -22.087 -2.535 1.00 0.00 H new ATOM 616 N GLU A 394 17.606 -24.530 -4.181 1.00 0.00 N ATOM 617 CA GLU A 394 18.449 -24.999 -5.261 1.00 0.00 C ATOM 618 C GLU A 394 18.138 -26.463 -5.550 1.00 0.00 C ATOM 619 O GLU A 394 17.775 -27.201 -4.638 1.00 0.00 O ATOM 620 CB GLU A 394 19.923 -24.875 -4.894 1.00 0.00 C ATOM 621 CG GLU A 394 20.386 -23.471 -4.583 1.00 0.00 C ATOM 622 CD GLU A 394 21.868 -23.426 -4.360 1.00 0.00 C ATOM 623 OE1 GLU A 394 22.323 -23.621 -3.218 1.00 0.00 O ATOM 624 OE2 GLU A 394 22.618 -23.218 -5.344 1.00 0.00 O ATOM 0 H GLU A 394 17.915 -24.824 -3.254 1.00 0.00 H new ATOM 0 HA GLU A 394 18.249 -24.387 -6.140 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.121 -25.507 -4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.521 -25.265 -5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 394 20.119 -22.807 -5.405 1.00 0.00 H new ATOM 0 HG3 GLU A 394 19.871 -23.103 -3.696 1.00 0.00 H new ATOM 631 N PRO A 395 18.259 -26.916 -6.815 1.00 0.00 N ATOM 632 CA PRO A 395 18.645 -26.069 -7.957 1.00 0.00 C ATOM 633 C PRO A 395 17.418 -25.444 -8.630 1.00 0.00 C ATOM 634 O PRO A 395 17.530 -24.751 -9.639 1.00 0.00 O ATOM 635 CB PRO A 395 19.312 -27.074 -8.893 1.00 0.00 C ATOM 636 CG PRO A 395 18.573 -28.356 -8.658 1.00 0.00 C ATOM 637 CD PRO A 395 18.073 -28.325 -7.229 1.00 0.00 C ATOM 0 HA PRO A 395 19.281 -25.230 -7.675 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.236 -26.758 -9.933 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.373 -27.181 -8.669 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.741 -28.455 -9.355 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.227 -29.213 -8.819 1.00 0.00 H new ATOM 0 HD2 PRO A 395 17.027 -28.625 -7.166 1.00 0.00 H new ATOM 0 HD3 PRO A 395 18.639 -29.006 -6.593 1.00 0.00 H new ATOM 645 N CYS A 396 16.272 -25.710 -8.028 1.00 0.00 N ATOM 646 CA CYS A 396 14.953 -25.259 -8.447 1.00 0.00 C ATOM 647 C CYS A 396 14.929 -23.758 -8.844 1.00 0.00 C ATOM 648 O CYS A 396 14.427 -23.384 -9.907 1.00 0.00 O ATOM 649 CB CYS A 396 14.026 -25.519 -7.262 1.00 0.00 C ATOM 650 SG CYS A 396 12.271 -25.119 -7.491 1.00 0.00 S ATOM 0 H CYS A 396 16.233 -26.280 -7.183 1.00 0.00 H new ATOM 0 HA CYS A 396 14.639 -25.797 -9.341 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.102 -26.573 -6.997 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.396 -24.948 -6.410 1.00 0.00 H new ATOM 0 HG CYS A 396 11.744 -24.807 -6.344 1.00 0.00 H new ATOM 655 N GLY A 397 15.463 -22.918 -7.988 1.00 0.00 N ATOM 656 CA GLY A 397 15.508 -21.511 -8.267 1.00 0.00 C ATOM 657 C GLY A 397 14.323 -20.773 -7.689 1.00 0.00 C ATOM 658 O GLY A 397 14.082 -19.621 -8.030 1.00 0.00 O ATOM 0 H GLY A 397 15.871 -23.190 -7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.428 -21.092 -7.860 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.538 -21.358 -9.346 1.00 0.00 H new ATOM 662 N HIS A 398 13.584 -21.426 -6.814 1.00 0.00 N ATOM 663 CA HIS A 398 12.430 -20.791 -6.178 1.00 0.00 C ATOM 664 C HIS A 398 12.863 -19.914 -5.037 1.00 0.00 C ATOM 665 O HIS A 398 13.770 -20.277 -4.277 1.00 0.00 O ATOM 666 CB HIS A 398 11.373 -21.806 -5.719 1.00 0.00 C ATOM 667 CG HIS A 398 10.535 -22.366 -6.835 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.511 -23.283 -6.650 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.543 -22.084 -8.153 1.00 0.00 C ATOM 670 CE1 HIS A 398 8.945 -23.512 -7.851 1.00 0.00 C ATOM 671 NE2 HIS A 398 9.536 -22.813 -8.787 1.00 0.00 N ATOM 0 H HIS A 398 13.754 -22.389 -6.524 1.00 0.00 H new ATOM 0 HA HIS A 398 11.957 -20.168 -6.937 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.873 -22.628 -5.206 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.717 -21.328 -4.991 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.236 -23.708 -5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.222 -21.401 -8.642 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.115 -24.182 -8.019 1.00 0.00 H new ATOM 679 N LEU A 399 12.234 -18.768 -4.922 1.00 0.00 N ATOM 680 CA LEU A 399 12.604 -17.793 -3.920 1.00 0.00 C ATOM 681 C LEU A 399 11.445 -17.593 -2.933 1.00 0.00 C ATOM 682 O LEU A 399 10.297 -17.394 -3.345 1.00 0.00 O ATOM 683 CB LEU A 399 12.943 -16.419 -4.555 1.00 0.00 C ATOM 684 CG LEU A 399 13.921 -16.329 -5.755 1.00 0.00 C ATOM 685 CD1 LEU A 399 15.185 -17.148 -5.559 1.00 0.00 C ATOM 686 CD2 LEU A 399 13.234 -16.626 -7.080 1.00 0.00 C ATOM 0 H LEU A 399 11.455 -18.485 -5.517 1.00 0.00 H new ATOM 0 HA LEU A 399 13.487 -18.174 -3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 399 12.002 -15.970 -4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.346 -15.789 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 399 14.249 -15.290 -5.797 1.00 0.00 H new ATOM 0 HD11 LEU A 399 15.827 -17.042 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 399 15.715 -16.793 -4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 399 14.922 -18.197 -5.427 1.00 0.00 H new ATOM 0 HD21 LEU A 399 13.959 -16.551 -7.891 1.00 0.00 H new ATOM 0 HD22 LEU A 399 12.819 -17.634 -7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 399 12.431 -15.907 -7.243 1.00 0.00 H new ATOM 698 N MET A 400 11.747 -17.605 -1.649 1.00 0.00 N ATOM 699 CA MET A 400 10.742 -17.438 -0.586 1.00 0.00 C ATOM 700 C MET A 400 11.478 -17.194 0.711 1.00 0.00 C ATOM 701 O MET A 400 12.685 -17.113 0.693 1.00 0.00 O ATOM 702 CB MET A 400 9.861 -18.695 -0.488 1.00 0.00 C ATOM 703 CG MET A 400 10.628 -19.967 -0.157 1.00 0.00 C ATOM 704 SD MET A 400 9.633 -21.456 -0.337 1.00 0.00 S ATOM 705 CE MET A 400 9.274 -21.397 -2.097 1.00 0.00 C ATOM 0 H MET A 400 12.697 -17.731 -1.300 1.00 0.00 H new ATOM 0 HA MET A 400 10.087 -16.594 -0.805 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.100 -18.533 0.275 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.339 -18.834 -1.435 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.500 -20.039 -0.807 1.00 0.00 H new ATOM 0 HG3 MET A 400 10.998 -19.906 0.866 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.867 -22.356 -2.418 1.00 0.00 H new ATOM 0 HE2 MET A 400 8.546 -20.610 -2.294 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.191 -21.190 -2.649 1.00 0.00 H new ATOM 715 N CYS A 401 10.796 -17.039 1.817 1.00 0.00 N ATOM 716 CA CYS A 401 11.510 -16.859 3.066 1.00 0.00 C ATOM 717 C CYS A 401 11.698 -18.181 3.772 1.00 0.00 C ATOM 718 O CYS A 401 10.835 -19.082 3.680 1.00 0.00 O ATOM 719 CB CYS A 401 10.856 -15.805 3.977 1.00 0.00 C ATOM 720 SG CYS A 401 9.094 -16.093 4.394 1.00 0.00 S ATOM 0 H CYS A 401 9.778 -17.033 1.886 1.00 0.00 H new ATOM 0 HA CYS A 401 12.497 -16.467 2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.425 -15.751 4.905 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.941 -14.832 3.494 1.00 0.00 H new ATOM 0 HG CYS A 401 8.397 -16.178 3.300 1.00 0.00 H new ATOM 725 N THR A 402 12.809 -18.300 4.469 1.00 0.00 N ATOM 726 CA THR A 402 13.172 -19.494 5.178 1.00 0.00 C ATOM 727 C THR A 402 12.134 -19.772 6.278 1.00 0.00 C ATOM 728 O THR A 402 11.854 -20.922 6.605 1.00 0.00 O ATOM 729 CB THR A 402 14.585 -19.310 5.770 1.00 0.00 C ATOM 730 OG1 THR A 402 15.386 -18.606 4.799 1.00 0.00 O ATOM 731 CG2 THR A 402 15.236 -20.657 6.015 1.00 0.00 C ATOM 0 H THR A 402 13.494 -17.550 4.556 1.00 0.00 H new ATOM 0 HA THR A 402 13.186 -20.351 4.505 1.00 0.00 H new ATOM 0 HB THR A 402 14.512 -18.764 6.711 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.785 -17.814 5.216 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.232 -20.509 6.433 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.630 -21.232 6.716 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.314 -21.200 5.073 1.00 0.00 H new ATOM 739 N SER A 403 11.528 -18.698 6.776 1.00 0.00 N ATOM 740 CA SER A 403 10.472 -18.744 7.768 1.00 0.00 C ATOM 741 C SER A 403 9.314 -19.651 7.310 1.00 0.00 C ATOM 742 O SER A 403 8.766 -20.426 8.094 1.00 0.00 O ATOM 743 CB SER A 403 9.968 -17.328 7.967 1.00 0.00 C ATOM 744 OG SER A 403 11.071 -16.448 8.123 1.00 0.00 O ATOM 0 H SER A 403 11.768 -17.749 6.489 1.00 0.00 H new ATOM 0 HA SER A 403 10.861 -19.157 8.699 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.364 -17.023 7.113 1.00 0.00 H new ATOM 0 HB3 SER A 403 9.324 -17.280 8.845 1.00 0.00 H new ATOM 0 HG SER A 403 10.772 -15.622 8.557 1.00 0.00 H new ATOM 750 N CYS A 404 8.964 -19.562 6.039 1.00 0.00 N ATOM 751 CA CYS A 404 7.904 -20.366 5.505 1.00 0.00 C ATOM 752 C CYS A 404 8.432 -21.769 5.161 1.00 0.00 C ATOM 753 O CYS A 404 7.813 -22.788 5.499 1.00 0.00 O ATOM 754 CB CYS A 404 7.329 -19.705 4.244 1.00 0.00 C ATOM 755 SG CYS A 404 6.782 -17.947 4.441 1.00 0.00 S ATOM 0 H CYS A 404 9.405 -18.937 5.365 1.00 0.00 H new ATOM 0 HA CYS A 404 7.116 -20.454 6.253 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.083 -19.746 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.479 -20.295 3.902 1.00 0.00 H new ATOM 0 HG CYS A 404 7.823 -17.168 4.461 1.00 0.00 H new ATOM 760 N LEU A 405 9.604 -21.802 4.543 1.00 0.00 N ATOM 761 CA LEU A 405 10.188 -23.029 4.021 1.00 0.00 C ATOM 762 C LEU A 405 10.577 -24.042 5.109 1.00 0.00 C ATOM 763 O LEU A 405 10.381 -25.245 4.936 1.00 0.00 O ATOM 764 CB LEU A 405 11.411 -22.702 3.178 1.00 0.00 C ATOM 765 CG LEU A 405 12.075 -23.891 2.484 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.153 -24.521 1.450 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.386 -23.486 1.864 1.00 0.00 C ATOM 0 H LEU A 405 10.179 -20.974 4.389 1.00 0.00 H new ATOM 0 HA LEU A 405 9.413 -23.500 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.122 -21.976 2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.150 -22.218 3.816 1.00 0.00 H new ATOM 0 HG LEU A 405 12.277 -24.646 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 405 11.658 -25.363 0.977 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.244 -24.871 1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 405 10.896 -23.780 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 405 13.840 -24.349 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.213 -22.702 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.056 -23.114 2.639 1.00 0.00 H new ATOM 779 N THR A 406 11.088 -23.566 6.221 1.00 0.00 N ATOM 780 CA THR A 406 11.586 -24.455 7.256 1.00 0.00 C ATOM 781 C THR A 406 10.423 -25.144 7.911 1.00 0.00 C ATOM 782 O THR A 406 10.459 -26.336 8.156 1.00 0.00 O ATOM 783 CB THR A 406 12.420 -23.697 8.306 1.00 0.00 C ATOM 784 OG1 THR A 406 13.454 -22.967 7.635 1.00 0.00 O ATOM 785 CG2 THR A 406 13.059 -24.657 9.307 1.00 0.00 C ATOM 0 H THR A 406 11.172 -22.572 6.436 1.00 0.00 H new ATOM 0 HA THR A 406 12.243 -25.192 6.794 1.00 0.00 H new ATOM 0 HB THR A 406 11.760 -23.023 8.851 1.00 0.00 H new ATOM 0 HG1 THR A 406 13.055 -22.237 7.116 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.641 -24.090 10.034 1.00 0.00 H new ATOM 0 HG22 THR A 406 12.279 -25.217 9.823 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.714 -25.350 8.779 1.00 0.00 H new ATOM 793 N SER A 407 9.371 -24.389 8.116 1.00 0.00 N ATOM 794 CA SER A 407 8.163 -24.880 8.653 1.00 0.00 C ATOM 795 C SER A 407 7.567 -25.975 7.763 1.00 0.00 C ATOM 796 O SER A 407 7.097 -26.997 8.248 1.00 0.00 O ATOM 797 CB SER A 407 7.232 -23.722 8.750 1.00 0.00 C ATOM 798 OG SER A 407 7.572 -22.857 9.818 1.00 0.00 O ATOM 0 H SER A 407 9.349 -23.392 7.902 1.00 0.00 H new ATOM 0 HA SER A 407 8.335 -25.328 9.631 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.247 -23.165 7.813 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.214 -24.086 8.888 1.00 0.00 H new ATOM 0 HG SER A 407 7.981 -22.041 9.461 1.00 0.00 H new ATOM 804 N TRP A 408 7.622 -25.758 6.472 1.00 0.00 N ATOM 805 CA TRP A 408 7.138 -26.718 5.520 1.00 0.00 C ATOM 806 C TRP A 408 7.989 -27.994 5.561 1.00 0.00 C ATOM 807 O TRP A 408 7.459 -29.094 5.692 1.00 0.00 O ATOM 808 CB TRP A 408 7.108 -26.076 4.125 1.00 0.00 C ATOM 809 CG TRP A 408 6.836 -27.022 2.990 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.690 -27.315 1.975 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.655 -27.813 2.759 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.120 -28.212 1.120 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.876 -28.545 1.577 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.437 -27.973 3.432 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.934 -29.422 1.051 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.502 -28.843 2.908 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.754 -29.559 1.731 1.00 0.00 C ATOM 0 H TRP A 408 8.004 -24.909 6.055 1.00 0.00 H new ATOM 0 HA TRP A 408 6.121 -27.015 5.775 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.346 -25.297 4.118 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.066 -25.587 3.947 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.679 -26.897 1.861 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.554 -28.577 0.272 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.234 -27.427 4.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.126 -29.973 0.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.558 -28.974 3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 408 3.001 -30.234 1.352 1.00 0.00 H new ATOM 828 N GLN A 409 9.301 -27.826 5.538 1.00 0.00 N ATOM 829 CA GLN A 409 10.218 -28.965 5.550 1.00 0.00 C ATOM 830 C GLN A 409 10.190 -29.729 6.882 1.00 0.00 C ATOM 831 O GLN A 409 10.327 -30.952 6.895 1.00 0.00 O ATOM 832 CB GLN A 409 11.659 -28.555 5.195 1.00 0.00 C ATOM 833 CG GLN A 409 11.858 -28.087 3.754 1.00 0.00 C ATOM 834 CD GLN A 409 13.324 -27.831 3.426 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.784 -26.622 3.620 1.00 0.00 O flip ATOM 836 NE2 GLN A 409 14.041 -28.725 3.000 1.00 0.00 N flip ATOM 0 H GLN A 409 9.759 -26.915 5.511 1.00 0.00 H new ATOM 0 HA GLN A 409 9.859 -29.641 4.774 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.970 -27.756 5.868 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.319 -29.403 5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.461 -28.839 3.072 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.286 -27.174 3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 409 13.660 -29.660 2.857 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.021 -28.536 2.788 1.00 0.00 H new ATOM 845 N GLU A 410 9.993 -29.022 7.994 1.00 0.00 N ATOM 846 CA GLU A 410 9.976 -29.664 9.316 1.00 0.00 C ATOM 847 C GLU A 410 8.666 -30.433 9.521 1.00 0.00 C ATOM 848 O GLU A 410 8.580 -31.348 10.343 1.00 0.00 O ATOM 849 CB GLU A 410 10.169 -28.632 10.444 1.00 0.00 C ATOM 850 CG GLU A 410 8.967 -27.756 10.719 1.00 0.00 C ATOM 851 CD GLU A 410 9.215 -26.793 11.833 1.00 0.00 C ATOM 852 OE1 GLU A 410 9.251 -27.220 12.996 1.00 0.00 O ATOM 853 OE2 GLU A 410 9.390 -25.586 11.582 1.00 0.00 O ATOM 0 H GLU A 410 9.844 -28.013 8.011 1.00 0.00 H new ATOM 0 HA GLU A 410 10.809 -30.366 9.355 1.00 0.00 H new ATOM 0 HB2 GLU A 410 10.431 -29.161 11.360 1.00 0.00 H new ATOM 0 HB3 GLU A 410 11.015 -27.993 10.191 1.00 0.00 H new ATOM 0 HG2 GLU A 410 8.707 -27.205 9.815 1.00 0.00 H new ATOM 0 HG3 GLU A 410 8.111 -28.384 10.967 1.00 0.00 H new ATOM 860 N SER A 411 7.663 -30.057 8.757 1.00 0.00 N ATOM 861 CA SER A 411 6.352 -30.666 8.799 1.00 0.00 C ATOM 862 C SER A 411 6.281 -31.742 7.706 1.00 0.00 C ATOM 863 O SER A 411 5.207 -32.259 7.392 1.00 0.00 O ATOM 864 CB SER A 411 5.295 -29.553 8.553 1.00 0.00 C ATOM 865 OG SER A 411 3.946 -30.015 8.660 1.00 0.00 O ATOM 0 H SER A 411 7.739 -29.303 8.075 1.00 0.00 H new ATOM 0 HA SER A 411 6.158 -31.134 9.764 1.00 0.00 H new ATOM 0 HB2 SER A 411 5.453 -28.748 9.270 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.448 -29.130 7.560 1.00 0.00 H new ATOM 0 HG SER A 411 3.857 -30.874 8.196 1.00 0.00 H new ATOM 871 N GLU A 412 7.455 -32.102 7.182 1.00 0.00 N ATOM 872 CA GLU A 412 7.607 -33.000 6.049 1.00 0.00 C ATOM 873 C GLU A 412 7.110 -32.313 4.805 1.00 0.00 C ATOM 874 O GLU A 412 5.900 -32.198 4.556 1.00 0.00 O ATOM 875 CB GLU A 412 6.946 -34.378 6.248 1.00 0.00 C ATOM 876 CG GLU A 412 7.545 -35.187 7.380 1.00 0.00 C ATOM 877 CD GLU A 412 9.007 -35.486 7.168 1.00 0.00 C ATOM 878 OE1 GLU A 412 9.854 -34.674 7.561 1.00 0.00 O ATOM 879 OE2 GLU A 412 9.336 -36.553 6.616 1.00 0.00 O ATOM 0 H GLU A 412 8.345 -31.765 7.548 1.00 0.00 H new ATOM 0 HA GLU A 412 8.669 -33.221 5.948 1.00 0.00 H new ATOM 0 HB2 GLU A 412 5.882 -34.236 6.439 1.00 0.00 H new ATOM 0 HB3 GLU A 412 7.030 -34.948 5.323 1.00 0.00 H new ATOM 0 HG2 GLU A 412 7.421 -34.642 8.316 1.00 0.00 H new ATOM 0 HG3 GLU A 412 6.997 -36.124 7.482 1.00 0.00 H new ATOM 886 N GLY A 413 8.030 -31.826 4.059 1.00 0.00 N ATOM 887 CA GLY A 413 7.720 -31.087 2.892 1.00 0.00 C ATOM 888 C GLY A 413 8.797 -31.229 1.885 1.00 0.00 C ATOM 889 O GLY A 413 9.798 -30.503 1.915 1.00 0.00 O ATOM 0 H GLY A 413 9.028 -31.929 4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 413 6.776 -31.436 2.474 1.00 0.00 H new ATOM 0 HA3 GLY A 413 7.588 -30.035 3.145 1.00 0.00 H new ATOM 893 N GLN A 414 8.629 -32.171 1.013 1.00 0.00 N ATOM 894 CA GLN A 414 9.605 -32.433 0.013 1.00 0.00 C ATOM 895 C GLN A 414 9.241 -31.648 -1.226 1.00 0.00 C ATOM 896 O GLN A 414 8.214 -31.904 -1.862 1.00 0.00 O ATOM 897 CB GLN A 414 9.697 -33.938 -0.280 1.00 0.00 C ATOM 898 CG GLN A 414 10.881 -34.325 -1.155 1.00 0.00 C ATOM 899 CD GLN A 414 12.208 -33.946 -0.516 1.00 0.00 C ATOM 900 OE1 GLN A 414 12.721 -32.842 -0.725 1.00 0.00 O ATOM 901 NE2 GLN A 414 12.775 -34.842 0.254 1.00 0.00 N ATOM 0 H GLN A 414 7.810 -32.778 0.977 1.00 0.00 H new ATOM 0 HA GLN A 414 10.589 -32.120 0.362 1.00 0.00 H new ATOM 0 HB2 GLN A 414 9.764 -34.479 0.664 1.00 0.00 H new ATOM 0 HB3 GLN A 414 8.777 -34.260 -0.768 1.00 0.00 H new ATOM 0 HG2 GLN A 414 10.861 -35.399 -1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 414 10.792 -33.834 -2.124 1.00 0.00 H new ATOM 0 HE21 GLN A 414 12.323 -35.744 0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 414 13.668 -34.637 0.702 1.00 0.00 H new ATOM 910 N GLY A 415 10.037 -30.672 -1.522 1.00 0.00 N ATOM 911 CA GLY A 415 9.790 -29.836 -2.644 1.00 0.00 C ATOM 912 C GLY A 415 9.241 -28.514 -2.193 1.00 0.00 C ATOM 913 O GLY A 415 8.619 -28.454 -1.142 1.00 0.00 O ATOM 0 H GLY A 415 10.875 -30.435 -0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.713 -29.683 -3.203 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.084 -30.320 -3.319 1.00 0.00 H new ATOM 917 N CYS A 416 9.519 -27.445 -2.953 1.00 0.00 N ATOM 918 CA CYS A 416 9.007 -26.094 -2.653 1.00 0.00 C ATOM 919 C CYS A 416 7.502 -26.151 -2.319 1.00 0.00 C ATOM 920 O CYS A 416 6.752 -26.785 -3.042 1.00 0.00 O ATOM 921 CB CYS A 416 9.160 -25.211 -3.882 1.00 0.00 C ATOM 922 SG CYS A 416 10.776 -25.312 -4.751 1.00 0.00 S ATOM 0 H CYS A 416 10.102 -27.488 -3.789 1.00 0.00 H new ATOM 0 HA CYS A 416 9.569 -25.698 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.372 -25.469 -4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 416 8.994 -24.176 -3.584 1.00 0.00 H new ATOM 0 HG CYS A 416 10.610 -25.870 -5.913 1.00 0.00 H new ATOM 927 N PRO A 417 7.054 -25.451 -1.268 1.00 0.00 N ATOM 928 CA PRO A 417 5.643 -25.488 -0.801 1.00 0.00 C ATOM 929 C PRO A 417 4.610 -25.196 -1.909 1.00 0.00 C ATOM 930 O PRO A 417 3.495 -25.700 -1.874 1.00 0.00 O ATOM 931 CB PRO A 417 5.588 -24.403 0.290 1.00 0.00 C ATOM 932 CG PRO A 417 6.863 -23.636 0.158 1.00 0.00 C ATOM 933 CD PRO A 417 7.870 -24.575 -0.428 1.00 0.00 C ATOM 0 HA PRO A 417 5.378 -26.485 -0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.724 -23.753 0.153 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.499 -24.848 1.281 1.00 0.00 H new ATOM 0 HG2 PRO A 417 6.726 -22.765 -0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.196 -23.268 1.129 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.624 -24.046 -1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.398 -25.134 0.345 1.00 0.00 H new ATOM 941 N PHE A 418 5.005 -24.406 -2.889 1.00 0.00 N ATOM 942 CA PHE A 418 4.130 -24.060 -3.997 1.00 0.00 C ATOM 943 C PHE A 418 3.943 -25.221 -4.974 1.00 0.00 C ATOM 944 O PHE A 418 2.875 -25.816 -5.052 1.00 0.00 O ATOM 945 CB PHE A 418 4.675 -22.870 -4.782 1.00 0.00 C ATOM 946 CG PHE A 418 4.703 -21.562 -4.063 1.00 0.00 C ATOM 947 CD1 PHE A 418 5.759 -21.230 -3.240 1.00 0.00 C ATOM 948 CD2 PHE A 418 3.690 -20.637 -4.256 1.00 0.00 C ATOM 949 CE1 PHE A 418 5.802 -20.010 -2.624 1.00 0.00 C ATOM 950 CE2 PHE A 418 3.729 -19.413 -3.630 1.00 0.00 C ATOM 951 CZ PHE A 418 4.790 -19.101 -2.816 1.00 0.00 C ATOM 0 H PHE A 418 5.934 -23.988 -2.942 1.00 0.00 H new ATOM 0 HA PHE A 418 3.169 -23.810 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.690 -23.107 -5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.076 -22.752 -5.685 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.558 -21.939 -3.081 1.00 0.00 H new ATOM 0 HD2 PHE A 418 2.861 -20.879 -4.905 1.00 0.00 H new ATOM 0 HE1 PHE A 418 6.635 -19.760 -1.984 1.00 0.00 H new ATOM 0 HE2 PHE A 418 2.930 -18.702 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 418 4.829 -18.139 -2.326 1.00 0.00 H new ATOM 961 N CYS A 419 4.995 -25.542 -5.698 1.00 0.00 N ATOM 962 CA CYS A 419 4.901 -26.468 -6.809 1.00 0.00 C ATOM 963 C CYS A 419 5.450 -27.860 -6.490 1.00 0.00 C ATOM 964 O CYS A 419 5.345 -28.762 -7.310 1.00 0.00 O ATOM 965 CB CYS A 419 5.644 -25.850 -7.988 1.00 0.00 C ATOM 966 SG CYS A 419 5.156 -24.101 -8.302 1.00 0.00 S ATOM 0 H CYS A 419 5.932 -25.173 -5.536 1.00 0.00 H new ATOM 0 HA CYS A 419 3.848 -26.623 -7.042 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.717 -25.895 -7.799 1.00 0.00 H new ATOM 0 HB3 CYS A 419 5.453 -26.442 -8.883 1.00 0.00 H new ATOM 0 HG CYS A 419 5.827 -23.638 -9.315 1.00 0.00 H new ATOM 971 N ARG A 420 6.008 -28.016 -5.293 1.00 0.00 N ATOM 972 CA ARG A 420 6.625 -29.267 -4.830 1.00 0.00 C ATOM 973 C ARG A 420 7.673 -29.771 -5.808 1.00 0.00 C ATOM 974 O ARG A 420 7.477 -30.749 -6.539 1.00 0.00 O ATOM 975 CB ARG A 420 5.585 -30.331 -4.483 1.00 0.00 C ATOM 976 CG ARG A 420 4.623 -29.885 -3.399 1.00 0.00 C ATOM 977 CD ARG A 420 3.618 -30.961 -3.083 1.00 0.00 C ATOM 978 NE ARG A 420 2.678 -30.549 -2.035 1.00 0.00 N ATOM 979 CZ ARG A 420 2.011 -31.391 -1.251 1.00 0.00 C ATOM 980 NH1 ARG A 420 2.276 -32.692 -1.300 1.00 0.00 N ATOM 981 NH2 ARG A 420 1.114 -30.931 -0.387 1.00 0.00 N ATOM 0 H ARG A 420 6.048 -27.267 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 420 7.147 -29.042 -3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.021 -30.586 -5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.095 -31.238 -4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.180 -29.629 -2.498 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.104 -28.982 -3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 420 3.064 -31.215 -3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 420 4.141 -31.863 -2.766 1.00 0.00 H new ATOM 0 HE ARG A 420 2.526 -29.550 -1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.990 -33.043 -1.938 1.00 0.00 H new ATOM 0 HH12 ARG A 420 1.766 -33.339 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 420 0.935 -29.929 -0.323 1.00 0.00 H new ATOM 0 HH22 ARG A 420 0.604 -31.580 0.213 1.00 0.00 H new ATOM 995 N CYS A 421 8.749 -29.051 -5.856 1.00 0.00 N ATOM 996 CA CYS A 421 9.819 -29.323 -6.755 1.00 0.00 C ATOM 997 C CYS A 421 11.148 -29.332 -6.018 1.00 0.00 C ATOM 998 O CYS A 421 11.297 -28.632 -5.005 1.00 0.00 O ATOM 999 CB CYS A 421 9.795 -28.263 -7.837 1.00 0.00 C ATOM 1000 SG CYS A 421 9.547 -26.567 -7.163 1.00 0.00 S ATOM 0 H CYS A 421 8.909 -28.241 -5.257 1.00 0.00 H new ATOM 0 HA CYS A 421 9.700 -30.309 -7.203 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.732 -28.295 -8.393 1.00 0.00 H new ATOM 0 HB3 CYS A 421 8.997 -28.489 -8.544 1.00 0.00 H new ATOM 0 HG CYS A 421 10.587 -25.836 -7.435 1.00 0.00 H new ATOM 1005 N GLU A 422 12.077 -30.062 -6.596 1.00 0.00 N ATOM 1006 CA GLU A 422 13.437 -30.372 -6.104 1.00 0.00 C ATOM 1007 C GLU A 422 14.098 -29.337 -5.179 1.00 0.00 C ATOM 1008 O GLU A 422 14.393 -28.204 -5.582 1.00 0.00 O ATOM 1009 CB GLU A 422 14.338 -30.633 -7.305 1.00 0.00 C ATOM 1010 CG GLU A 422 13.850 -31.779 -8.172 1.00 0.00 C ATOM 1011 CD GLU A 422 14.689 -31.989 -9.393 1.00 0.00 C ATOM 1012 OE1 GLU A 422 14.584 -31.203 -10.350 1.00 0.00 O ATOM 1013 OE2 GLU A 422 15.483 -32.950 -9.425 1.00 0.00 O ATOM 0 H GLU A 422 11.903 -30.500 -7.501 1.00 0.00 H new ATOM 0 HA GLU A 422 13.312 -31.247 -5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.400 -29.728 -7.909 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.347 -30.853 -6.955 1.00 0.00 H new ATOM 0 HG2 GLU A 422 13.842 -32.695 -7.582 1.00 0.00 H new ATOM 0 HG3 GLU A 422 12.821 -31.585 -8.474 1.00 0.00 H new ATOM 1020 N ILE A 423 14.327 -29.764 -3.947 1.00 0.00 N ATOM 1021 CA ILE A 423 15.068 -29.016 -2.949 1.00 0.00 C ATOM 1022 C ILE A 423 16.309 -29.828 -2.621 1.00 0.00 C ATOM 1023 O ILE A 423 16.214 -30.843 -1.947 1.00 0.00 O ATOM 1024 CB ILE A 423 14.283 -28.820 -1.594 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.946 -28.105 -1.797 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.140 -28.052 -0.566 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.167 -27.891 -0.509 1.00 0.00 C ATOM 0 H ILE A 423 13.992 -30.665 -3.607 1.00 0.00 H new ATOM 0 HA ILE A 423 15.272 -28.028 -3.362 1.00 0.00 H new ATOM 0 HB ILE A 423 14.071 -29.817 -1.208 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.128 -27.138 -2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.335 -28.685 -2.489 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.576 -27.930 0.359 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.053 -28.611 -0.363 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.397 -27.071 -0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.231 -27.379 -0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.953 -28.856 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.758 -27.285 0.177 1.00 0.00 H new ATOM 1039 N LYS A 424 17.434 -29.444 -3.135 1.00 0.00 N ATOM 1040 CA LYS A 424 18.662 -30.123 -2.787 1.00 0.00 C ATOM 1041 C LYS A 424 19.341 -29.322 -1.707 1.00 0.00 C ATOM 1042 O LYS A 424 19.757 -29.840 -0.664 1.00 0.00 O ATOM 1043 CB LYS A 424 19.599 -30.238 -3.985 1.00 0.00 C ATOM 1044 CG LYS A 424 20.893 -30.995 -3.665 1.00 0.00 C ATOM 1045 CD LYS A 424 21.928 -30.882 -4.774 1.00 0.00 C ATOM 1046 CE LYS A 424 22.382 -29.443 -4.962 1.00 0.00 C ATOM 1047 NZ LYS A 424 23.410 -29.313 -6.001 1.00 0.00 N ATOM 0 H LYS A 424 17.538 -28.671 -3.793 1.00 0.00 H new ATOM 0 HA LYS A 424 18.427 -31.133 -2.450 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.080 -30.746 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.848 -29.238 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 424 21.316 -30.608 -2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 424 20.662 -32.047 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 424 22.788 -31.509 -4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 424 21.507 -31.258 -5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 424 21.523 -28.825 -5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 424 22.772 -29.062 -4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 23.687 -28.315 -6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 24.241 -29.881 -5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 23.031 -29.651 -6.908 1.00 0.00 H new ATOM 1061 N GLY A 425 19.419 -28.048 -1.951 1.00 0.00 N ATOM 1062 CA GLY A 425 20.056 -27.169 -1.047 1.00 0.00 C ATOM 1063 C GLY A 425 19.354 -25.869 -1.001 1.00 0.00 C ATOM 1064 O GLY A 425 18.483 -25.604 -1.836 1.00 0.00 O ATOM 0 H GLY A 425 19.040 -27.599 -2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.075 -27.613 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.093 -27.018 -1.348 1.00 0.00 H new ATOM 1068 N THR A 426 19.697 -25.072 -0.054 1.00 0.00 N ATOM 1069 CA THR A 426 19.100 -23.796 0.112 1.00 0.00 C ATOM 1070 C THR A 426 20.165 -22.719 0.264 1.00 0.00 C ATOM 1071 O THR A 426 21.130 -22.885 1.015 1.00 0.00 O ATOM 1072 CB THR A 426 18.110 -23.809 1.295 1.00 0.00 C ATOM 1073 OG1 THR A 426 18.649 -24.584 2.391 1.00 0.00 O ATOM 1074 CG2 THR A 426 16.768 -24.396 0.870 1.00 0.00 C ATOM 0 H THR A 426 20.412 -25.292 0.639 1.00 0.00 H new ATOM 0 HA THR A 426 18.528 -23.556 -0.784 1.00 0.00 H new ATOM 0 HB THR A 426 17.958 -22.780 1.620 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.013 -24.583 3.136 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.085 -24.396 1.720 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.346 -23.794 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 426 16.912 -25.419 0.521 1.00 0.00 H new ATOM 1082 N GLU A 427 19.994 -21.644 -0.459 1.00 0.00 N ATOM 1083 CA GLU A 427 20.935 -20.547 -0.485 1.00 0.00 C ATOM 1084 C GLU A 427 20.245 -19.301 0.055 1.00 0.00 C ATOM 1085 O GLU A 427 19.091 -19.068 -0.264 1.00 0.00 O ATOM 1086 CB GLU A 427 21.383 -20.320 -1.947 1.00 0.00 C ATOM 1087 CG GLU A 427 22.367 -19.175 -2.164 1.00 0.00 C ATOM 1088 CD GLU A 427 22.797 -19.038 -3.611 1.00 0.00 C ATOM 1089 OE1 GLU A 427 23.776 -19.712 -4.025 1.00 0.00 O ATOM 1090 OE2 GLU A 427 22.186 -18.266 -4.359 1.00 0.00 O ATOM 0 H GLU A 427 19.182 -21.500 -1.059 1.00 0.00 H new ATOM 0 HA GLU A 427 21.808 -20.768 0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.836 -21.240 -2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 427 20.498 -20.135 -2.555 1.00 0.00 H new ATOM 0 HG2 GLU A 427 21.910 -18.242 -1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 427 23.247 -19.335 -1.541 1.00 0.00 H new ATOM 1097 N PRO A 428 20.904 -18.525 0.922 1.00 0.00 N ATOM 1098 CA PRO A 428 20.332 -17.278 1.436 1.00 0.00 C ATOM 1099 C PRO A 428 20.241 -16.214 0.326 1.00 0.00 C ATOM 1100 O PRO A 428 21.120 -16.125 -0.551 1.00 0.00 O ATOM 1101 CB PRO A 428 21.322 -16.848 2.527 1.00 0.00 C ATOM 1102 CG PRO A 428 22.609 -17.508 2.156 1.00 0.00 C ATOM 1103 CD PRO A 428 22.236 -18.806 1.497 1.00 0.00 C ATOM 0 HA PRO A 428 19.316 -17.403 1.811 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.428 -15.764 2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 428 20.985 -17.165 3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.188 -16.880 1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.226 -17.682 3.037 1.00 0.00 H new ATOM 0 HD2 PRO A 428 22.955 -19.088 0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.200 -19.626 2.215 1.00 0.00 H new