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 -170:sc= -3.36! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -3.27! C(o=-12!,f=-21!) USER MOD Set 1.3: A 416 CYS SG : rot 102:sc= 0.629! USER MOD Set 1.4: A 419 CYS SG : rot 126:sc= -6.4! USER MOD Set 1.5: A 421 CYS SG : rot 117:sc= 0.241! USER MOD Set 2.1: A 381 CYS SG : rot -131:sc= -0.994! USER MOD Set 2.2: A 384 CYS SG : rot -132:sc= -4.93! USER MOD Set 2.3: A 387 ASN : amide:sc= 0 K(o=-15,f=-16) USER MOD Set 2.4: A 401 CYS SG : rot -63:sc= -3.49! USER MOD Set 2.5: A 403 SER OG : rot -150:sc= 0.00266 USER MOD Set 2.6: A 404 CYS SG : rot 78:sc= -5.26! USER MOD Single : A 382 LYS NZ :NH3+ -168:sc=-0.00118 (180deg=-0.143) USER MOD Single : A 389 LYS NZ :NH3+ -119:sc= 1.22 (180deg=-0.431) USER MOD Single : A 392 LYS NZ :NH3+ -141:sc= 2.14 (180deg=1.76) USER MOD Single : A 400 MET CE :methyl -122:sc= -1.23 (180deg=-2.79) USER MOD Single : A 402 THR OG1 : rot 111:sc= 0.884 USER MOD Single : A 406 THR OG1 : rot 74:sc= 0.305 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -0.861 X(o=-0.86,f=-0.52) USER MOD Single : A 411 SER OG : rot -38:sc= 0.281 USER MOD Single : A 414 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 424 LYS NZ :NH3+ -171:sc= -0.013 (180deg=-0.129) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 8.958 -9.357 -1.123 1.00 0.00 N ATOM 395 CA LEU A 380 8.004 -10.236 -0.405 1.00 0.00 C ATOM 396 C LEU A 380 7.915 -11.680 -0.895 1.00 0.00 C ATOM 397 O LEU A 380 7.927 -11.963 -2.086 1.00 0.00 O ATOM 398 CB LEU A 380 6.607 -9.632 -0.401 1.00 0.00 C ATOM 399 CG LEU A 380 6.458 -8.297 0.308 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.033 -7.806 0.205 1.00 0.00 C ATOM 401 CD2 LEU A 380 6.881 -8.397 1.766 1.00 0.00 C ATOM 0 HA LEU A 380 8.421 -10.292 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.283 -9.509 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 380 5.926 -10.345 0.064 1.00 0.00 H new ATOM 0 HG LEU A 380 7.115 -7.579 -0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 380 4.940 -6.848 0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 380 4.765 -7.683 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 380 4.364 -8.531 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 380 6.763 -7.426 2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 380 6.258 -9.132 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 380 7.925 -8.705 1.822 1.00 0.00 H new ATOM 413 N CYS A 381 7.833 -12.563 0.068 1.00 0.00 N ATOM 414 CA CYS A 381 7.625 -13.976 -0.105 1.00 0.00 C ATOM 415 C CYS A 381 6.171 -14.197 -0.503 1.00 0.00 C ATOM 416 O CYS A 381 5.269 -13.777 0.216 1.00 0.00 O ATOM 417 CB CYS A 381 7.928 -14.641 1.259 1.00 0.00 C ATOM 418 SG CYS A 381 7.380 -16.395 1.526 1.00 0.00 S ATOM 0 H CYS A 381 7.915 -12.298 1.050 1.00 0.00 H new ATOM 0 HA CYS A 381 8.266 -14.401 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.006 -14.602 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.471 -14.028 2.036 1.00 0.00 H new ATOM 0 HG CYS A 381 6.758 -16.487 2.664 1.00 0.00 H new ATOM 423 N LYS A 382 5.950 -14.870 -1.611 1.00 0.00 N ATOM 424 CA LYS A 382 4.602 -15.092 -2.147 1.00 0.00 C ATOM 425 C LYS A 382 3.745 -16.012 -1.233 1.00 0.00 C ATOM 426 O LYS A 382 2.516 -16.028 -1.322 1.00 0.00 O ATOM 427 CB LYS A 382 4.711 -15.655 -3.580 1.00 0.00 C ATOM 428 CG LYS A 382 3.386 -15.902 -4.289 1.00 0.00 C ATOM 429 CD LYS A 382 3.587 -16.386 -5.727 1.00 0.00 C ATOM 430 CE LYS A 382 4.183 -15.303 -6.631 1.00 0.00 C ATOM 431 NZ LYS A 382 3.266 -14.150 -6.796 1.00 0.00 N ATOM 0 H LYS A 382 6.693 -15.284 -2.175 1.00 0.00 H new ATOM 0 HA LYS A 382 4.082 -14.135 -2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.301 -14.962 -4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.263 -16.594 -3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 382 2.810 -16.643 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 382 2.801 -14.982 -4.294 1.00 0.00 H new ATOM 0 HD2 LYS A 382 4.244 -17.256 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 382 2.630 -16.710 -6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 382 5.127 -14.958 -6.209 1.00 0.00 H new ATOM 0 HE3 LYS A 382 4.408 -15.730 -7.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 3.610 -13.540 -7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 2.313 -14.495 -7.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 3.231 -13.605 -5.911 1.00 0.00 H new ATOM 445 N ILE A 383 4.391 -16.735 -0.339 1.00 0.00 N ATOM 446 CA ILE A 383 3.683 -17.669 0.538 1.00 0.00 C ATOM 447 C ILE A 383 3.023 -16.932 1.707 1.00 0.00 C ATOM 448 O ILE A 383 1.935 -17.297 2.155 1.00 0.00 O ATOM 449 CB ILE A 383 4.643 -18.738 1.124 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.478 -19.358 0.017 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.846 -19.830 1.848 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.523 -20.328 0.504 1.00 0.00 C ATOM 0 H ILE A 383 5.400 -16.700 -0.195 1.00 0.00 H new ATOM 0 HA ILE A 383 2.924 -18.156 -0.075 1.00 0.00 H new ATOM 0 HB ILE A 383 5.307 -18.252 1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.815 -19.873 -0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.969 -18.562 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.533 -20.573 2.254 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.272 -19.384 2.660 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.166 -20.311 1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 383 7.075 -20.726 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.211 -19.815 1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 383 6.039 -21.147 1.037 1.00 0.00 H new ATOM 464 N CYS A 384 3.673 -15.903 2.192 1.00 0.00 N ATOM 465 CA CYS A 384 3.186 -15.216 3.369 1.00 0.00 C ATOM 466 C CYS A 384 2.824 -13.751 3.116 1.00 0.00 C ATOM 467 O CYS A 384 1.938 -13.214 3.773 1.00 0.00 O ATOM 468 CB CYS A 384 4.216 -15.370 4.489 1.00 0.00 C ATOM 469 SG CYS A 384 5.966 -15.198 3.927 1.00 0.00 S ATOM 0 H CYS A 384 4.533 -15.523 1.797 1.00 0.00 H new ATOM 0 HA CYS A 384 2.246 -15.680 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.017 -14.623 5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.089 -16.348 4.954 1.00 0.00 H new ATOM 0 HG CYS A 384 6.673 -16.180 4.402 1.00 0.00 H new ATOM 474 N ALA A 385 3.532 -13.117 2.173 1.00 0.00 N ATOM 475 CA ALA A 385 3.362 -11.696 1.788 1.00 0.00 C ATOM 476 C ALA A 385 3.770 -10.728 2.905 1.00 0.00 C ATOM 477 O ALA A 385 3.631 -9.517 2.771 1.00 0.00 O ATOM 478 CB ALA A 385 1.944 -11.404 1.286 1.00 0.00 C ATOM 0 H ALA A 385 4.262 -13.586 1.637 1.00 0.00 H new ATOM 0 HA ALA A 385 4.047 -11.524 0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 385 1.864 -10.351 1.015 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.733 -12.021 0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.225 -11.632 2.073 1.00 0.00 H new ATOM 484 N GLU A 386 4.291 -11.262 3.983 1.00 0.00 N ATOM 485 CA GLU A 386 4.700 -10.449 5.108 1.00 0.00 C ATOM 486 C GLU A 386 6.205 -10.297 5.129 1.00 0.00 C ATOM 487 O GLU A 386 6.733 -9.197 5.307 1.00 0.00 O ATOM 488 CB GLU A 386 4.238 -11.089 6.404 1.00 0.00 C ATOM 489 CG GLU A 386 2.752 -11.353 6.467 1.00 0.00 C ATOM 490 CD GLU A 386 2.345 -11.985 7.759 1.00 0.00 C ATOM 491 OE1 GLU A 386 2.754 -13.126 8.037 1.00 0.00 O ATOM 492 OE2 GLU A 386 1.616 -11.355 8.539 1.00 0.00 O ATOM 0 H GLU A 386 4.443 -12.263 4.107 1.00 0.00 H new ATOM 0 HA GLU A 386 4.245 -9.464 5.007 1.00 0.00 H new ATOM 0 HB2 GLU A 386 4.769 -12.031 6.541 1.00 0.00 H new ATOM 0 HB3 GLU A 386 4.517 -10.442 7.236 1.00 0.00 H new ATOM 0 HG2 GLU A 386 2.212 -10.415 6.338 1.00 0.00 H new ATOM 0 HG3 GLU A 386 2.465 -12.003 5.640 1.00 0.00 H new ATOM 499 N ASN A 387 6.895 -11.394 4.933 1.00 0.00 N ATOM 500 CA ASN A 387 8.345 -11.387 4.964 1.00 0.00 C ATOM 501 C ASN A 387 8.877 -11.352 3.562 1.00 0.00 C ATOM 502 O ASN A 387 8.169 -11.709 2.615 1.00 0.00 O ATOM 503 CB ASN A 387 8.907 -12.642 5.663 1.00 0.00 C ATOM 504 CG ASN A 387 8.469 -12.810 7.103 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.192 -11.838 7.812 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.436 -14.034 7.554 1.00 0.00 N ATOM 0 H ASN A 387 6.479 -12.307 4.750 1.00 0.00 H new ATOM 0 HA ASN A 387 8.657 -10.504 5.522 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.602 -13.523 5.099 1.00 0.00 H new ATOM 0 HB3 ASN A 387 9.996 -12.603 5.630 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.174 -14.213 8.523 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.672 -14.811 6.937 1.00 0.00 H new ATOM 513 N ASP A 388 10.101 -10.926 3.423 1.00 0.00 N ATOM 514 CA ASP A 388 10.788 -10.918 2.142 1.00 0.00 C ATOM 515 C ASP A 388 11.381 -12.282 1.892 1.00 0.00 C ATOM 516 O ASP A 388 11.593 -13.042 2.827 1.00 0.00 O ATOM 517 CB ASP A 388 11.887 -9.847 2.101 1.00 0.00 C ATOM 518 CG ASP A 388 12.929 -10.009 3.179 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.669 -9.600 4.336 1.00 0.00 O ATOM 520 OD2 ASP A 388 14.021 -10.529 2.908 1.00 0.00 O ATOM 0 H ASP A 388 10.663 -10.570 4.196 1.00 0.00 H new ATOM 0 HA ASP A 388 10.066 -10.677 1.361 1.00 0.00 H new ATOM 0 HB2 ASP A 388 12.376 -9.877 1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 388 11.428 -8.863 2.196 1.00 0.00 H new ATOM 525 N LYS A 389 11.619 -12.603 0.649 1.00 0.00 N ATOM 526 CA LYS A 389 12.149 -13.898 0.297 1.00 0.00 C ATOM 527 C LYS A 389 13.667 -13.934 0.529 1.00 0.00 C ATOM 528 O LYS A 389 14.430 -13.198 -0.107 1.00 0.00 O ATOM 529 CB LYS A 389 11.738 -14.299 -1.147 1.00 0.00 C ATOM 530 CG LYS A 389 12.310 -13.448 -2.274 1.00 0.00 C ATOM 531 CD LYS A 389 11.738 -13.843 -3.632 1.00 0.00 C ATOM 532 CE LYS A 389 10.269 -13.481 -3.800 1.00 0.00 C ATOM 533 NZ LYS A 389 10.052 -12.026 -3.774 1.00 0.00 N ATOM 0 H LYS A 389 11.454 -11.983 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 389 11.712 -14.653 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 389 12.039 -15.333 -1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 389 10.650 -14.269 -1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 389 12.094 -12.397 -2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 389 13.395 -13.552 -2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 389 12.316 -13.355 -4.417 1.00 0.00 H new ATOM 0 HD3 LYS A 389 11.857 -14.918 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 389 9.902 -13.885 -4.743 1.00 0.00 H new ATOM 0 HE3 LYS A 389 9.688 -13.948 -3.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 9.430 -11.782 -2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 10.965 -11.541 -3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 9.608 -11.725 -4.665 1.00 0.00 H new ATOM 547 N ASP A 390 14.086 -14.763 1.464 1.00 0.00 N ATOM 548 CA ASP A 390 15.487 -14.829 1.870 1.00 0.00 C ATOM 549 C ASP A 390 16.089 -16.207 1.622 1.00 0.00 C ATOM 550 O ASP A 390 17.192 -16.485 2.062 1.00 0.00 O ATOM 551 CB ASP A 390 15.653 -14.458 3.366 1.00 0.00 C ATOM 552 CG ASP A 390 15.111 -15.507 4.340 1.00 0.00 C ATOM 553 OD1 ASP A 390 13.872 -15.678 4.441 1.00 0.00 O ATOM 554 OD2 ASP A 390 15.905 -16.151 5.056 1.00 0.00 O ATOM 0 H ASP A 390 13.475 -15.408 1.964 1.00 0.00 H new ATOM 0 HA ASP A 390 16.022 -14.104 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.711 -14.299 3.573 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.146 -13.511 3.552 1.00 0.00 H new ATOM 559 N VAL A 391 15.393 -17.072 0.931 1.00 0.00 N ATOM 560 CA VAL A 391 15.950 -18.379 0.654 1.00 0.00 C ATOM 561 C VAL A 391 15.570 -18.861 -0.758 1.00 0.00 C ATOM 562 O VAL A 391 14.433 -18.683 -1.228 1.00 0.00 O ATOM 563 CB VAL A 391 15.560 -19.433 1.743 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.091 -19.812 1.695 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.447 -20.658 1.680 1.00 0.00 C ATOM 0 H VAL A 391 14.460 -16.906 0.555 1.00 0.00 H new ATOM 0 HA VAL A 391 17.035 -18.276 0.691 1.00 0.00 H new ATOM 0 HB VAL A 391 15.726 -18.950 2.706 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.879 -20.546 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.481 -18.924 1.858 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.857 -20.239 0.720 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.145 -21.366 2.452 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.352 -21.126 0.700 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.484 -20.365 1.843 1.00 0.00 H new ATOM 575 N LYS A 392 16.544 -19.391 -1.424 1.00 0.00 N ATOM 576 CA LYS A 392 16.441 -19.916 -2.750 1.00 0.00 C ATOM 577 C LYS A 392 16.781 -21.381 -2.709 1.00 0.00 C ATOM 578 O LYS A 392 17.882 -21.762 -2.319 1.00 0.00 O ATOM 579 CB LYS A 392 17.386 -19.127 -3.663 1.00 0.00 C ATOM 580 CG LYS A 392 17.586 -19.624 -5.089 1.00 0.00 C ATOM 581 CD LYS A 392 18.350 -18.554 -5.868 1.00 0.00 C ATOM 582 CE LYS A 392 18.717 -18.966 -7.283 1.00 0.00 C ATOM 583 NZ LYS A 392 19.754 -20.000 -7.306 1.00 0.00 N ATOM 0 H LYS A 392 17.484 -19.474 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 392 15.431 -19.815 -3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.020 -18.102 -3.715 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.363 -19.093 -3.182 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.140 -20.562 -5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.623 -19.822 -5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 392 17.746 -17.648 -5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.262 -18.305 -5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.828 -19.334 -7.795 1.00 0.00 H new ATOM 0 HE3 LYS A 392 19.064 -18.093 -7.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 20.414 -19.812 -8.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.273 -19.992 -6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 19.312 -20.932 -7.442 1.00 0.00 H new ATOM 597 N ILE A 393 15.831 -22.178 -3.049 1.00 0.00 N ATOM 598 CA ILE A 393 15.968 -23.607 -3.027 1.00 0.00 C ATOM 599 C ILE A 393 16.686 -24.074 -4.276 1.00 0.00 C ATOM 600 O ILE A 393 16.197 -23.883 -5.380 1.00 0.00 O ATOM 601 CB ILE A 393 14.570 -24.315 -2.942 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.857 -24.071 -1.595 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.671 -25.808 -3.219 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.281 -22.686 -1.399 1.00 0.00 C ATOM 0 H ILE A 393 14.914 -21.857 -3.358 1.00 0.00 H new ATOM 0 HA ILE A 393 16.545 -23.873 -2.141 1.00 0.00 H new ATOM 0 HB ILE A 393 13.962 -23.859 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 393 13.050 -24.797 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.565 -24.268 -0.790 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.681 -26.259 -3.150 1.00 0.00 H new ATOM 0 HG22 ILE A 393 15.073 -25.966 -4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.332 -26.270 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.804 -22.625 -0.421 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.080 -21.948 -1.459 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.543 -22.486 -2.176 1.00 0.00 H new ATOM 616 N GLU A 394 17.819 -24.677 -4.092 1.00 0.00 N ATOM 617 CA GLU A 394 18.597 -25.220 -5.178 1.00 0.00 C ATOM 618 C GLU A 394 18.304 -26.696 -5.299 1.00 0.00 C ATOM 619 O GLU A 394 17.984 -27.333 -4.304 1.00 0.00 O ATOM 620 CB GLU A 394 20.092 -24.992 -4.947 1.00 0.00 C ATOM 621 CG GLU A 394 20.509 -23.549 -5.066 1.00 0.00 C ATOM 622 CD GLU A 394 20.216 -23.001 -6.438 1.00 0.00 C ATOM 623 OE1 GLU A 394 21.061 -23.126 -7.344 1.00 0.00 O ATOM 624 OE2 GLU A 394 19.142 -22.435 -6.644 1.00 0.00 O ATOM 0 H GLU A 394 18.241 -24.811 -3.173 1.00 0.00 H new ATOM 0 HA GLU A 394 18.323 -24.712 -6.103 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.357 -25.357 -3.955 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.657 -25.585 -5.667 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.986 -22.955 -4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.575 -23.459 -4.857 1.00 0.00 H new ATOM 631 N PRO A 395 18.376 -27.273 -6.507 1.00 0.00 N ATOM 632 CA PRO A 395 18.733 -26.557 -7.746 1.00 0.00 C ATOM 633 C PRO A 395 17.486 -26.038 -8.471 1.00 0.00 C ATOM 634 O PRO A 395 17.537 -25.617 -9.631 1.00 0.00 O ATOM 635 CB PRO A 395 19.397 -27.663 -8.556 1.00 0.00 C ATOM 636 CG PRO A 395 18.659 -28.911 -8.175 1.00 0.00 C ATOM 637 CD PRO A 395 18.137 -28.707 -6.770 1.00 0.00 C ATOM 0 HA PRO A 395 19.357 -25.678 -7.580 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.322 -27.470 -9.626 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.458 -27.743 -8.321 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.838 -29.100 -8.867 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.319 -29.777 -8.219 1.00 0.00 H new ATOM 0 HD2 PRO A 395 17.078 -28.956 -6.697 1.00 0.00 H new ATOM 0 HD3 PRO A 395 18.663 -29.338 -6.053 1.00 0.00 H new ATOM 645 N CYS A 396 16.385 -26.096 -7.758 1.00 0.00 N ATOM 646 CA CYS A 396 15.083 -25.706 -8.219 1.00 0.00 C ATOM 647 C CYS A 396 15.050 -24.235 -8.694 1.00 0.00 C ATOM 648 O CYS A 396 14.568 -23.927 -9.800 1.00 0.00 O ATOM 649 CB CYS A 396 14.117 -25.921 -7.062 1.00 0.00 C ATOM 650 SG CYS A 396 12.370 -25.595 -7.419 1.00 0.00 S ATOM 0 H CYS A 396 16.378 -26.433 -6.795 1.00 0.00 H new ATOM 0 HA CYS A 396 14.802 -26.308 -9.084 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.212 -26.952 -6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.424 -25.282 -6.234 1.00 0.00 H new ATOM 0 HG CYS A 396 11.691 -25.604 -6.310 1.00 0.00 H new ATOM 655 N GLY A 397 15.578 -23.358 -7.879 1.00 0.00 N ATOM 656 CA GLY A 397 15.584 -21.958 -8.180 1.00 0.00 C ATOM 657 C GLY A 397 14.311 -21.288 -7.723 1.00 0.00 C ATOM 658 O GLY A 397 13.826 -20.362 -8.364 1.00 0.00 O ATOM 0 H GLY A 397 16.015 -23.599 -6.989 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.439 -21.485 -7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.706 -21.816 -9.254 1.00 0.00 H new ATOM 662 N HIS A 398 13.740 -21.778 -6.636 1.00 0.00 N ATOM 663 CA HIS A 398 12.525 -21.180 -6.092 1.00 0.00 C ATOM 664 C HIS A 398 12.856 -20.272 -4.941 1.00 0.00 C ATOM 665 O HIS A 398 13.676 -20.614 -4.089 1.00 0.00 O ATOM 666 CB HIS A 398 11.433 -22.225 -5.752 1.00 0.00 C ATOM 667 CG HIS A 398 10.785 -22.807 -6.988 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.776 -23.766 -6.995 1.00 0.00 N ATOM 669 CD2 HIS A 398 11.016 -22.518 -8.289 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.456 -24.003 -8.287 1.00 0.00 C ATOM 671 NE2 HIS A 398 10.174 -23.278 -9.096 1.00 0.00 N ATOM 0 H HIS A 398 14.091 -22.581 -6.114 1.00 0.00 H new ATOM 0 HA HIS A 398 12.080 -20.566 -6.875 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.875 -23.030 -5.164 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.669 -21.758 -5.130 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.356 -24.208 -6.177 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.744 -21.805 -8.648 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.700 -24.705 -8.608 1.00 0.00 H new ATOM 679 N LEU A 399 12.228 -19.129 -4.939 1.00 0.00 N ATOM 680 CA LEU A 399 12.549 -18.040 -4.048 1.00 0.00 C ATOM 681 C LEU A 399 11.413 -17.817 -3.053 1.00 0.00 C ATOM 682 O LEU A 399 10.273 -17.575 -3.449 1.00 0.00 O ATOM 683 CB LEU A 399 12.712 -16.793 -4.920 1.00 0.00 C ATOM 684 CG LEU A 399 13.565 -16.957 -6.184 1.00 0.00 C ATOM 685 CD1 LEU A 399 13.478 -15.722 -7.052 1.00 0.00 C ATOM 686 CD2 LEU A 399 15.005 -17.241 -5.826 1.00 0.00 C ATOM 0 H LEU A 399 11.457 -18.920 -5.573 1.00 0.00 H new ATOM 0 HA LEU A 399 13.456 -18.258 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.721 -16.451 -5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.151 -16.004 -4.310 1.00 0.00 H new ATOM 0 HG LEU A 399 13.174 -17.805 -6.746 1.00 0.00 H new ATOM 0 HD11 LEU A 399 14.090 -15.860 -7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 399 12.442 -15.556 -7.346 1.00 0.00 H new ATOM 0 HD13 LEU A 399 13.839 -14.859 -6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.591 -17.354 -6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.404 -16.414 -5.238 1.00 0.00 H new ATOM 0 HD23 LEU A 399 15.060 -18.160 -5.243 1.00 0.00 H new ATOM 698 N MET A 400 11.720 -17.890 -1.778 1.00 0.00 N ATOM 699 CA MET A 400 10.726 -17.722 -0.716 1.00 0.00 C ATOM 700 C MET A 400 11.440 -17.345 0.566 1.00 0.00 C ATOM 701 O MET A 400 12.637 -17.117 0.541 1.00 0.00 O ATOM 702 CB MET A 400 9.938 -19.021 -0.540 1.00 0.00 C ATOM 703 CG MET A 400 10.793 -20.214 -0.140 1.00 0.00 C ATOM 704 SD MET A 400 9.928 -21.779 -0.317 1.00 0.00 S ATOM 705 CE MET A 400 9.702 -21.814 -2.100 1.00 0.00 C ATOM 0 H MET A 400 12.665 -18.067 -1.437 1.00 0.00 H new ATOM 0 HA MET A 400 10.023 -16.931 -0.977 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.169 -18.868 0.217 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.424 -19.252 -1.473 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.695 -20.231 -0.752 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.113 -20.096 0.895 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.639 -21.889 -2.331 1.00 0.00 H new ATOM 0 HE2 MET A 400 10.104 -20.899 -2.536 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.225 -22.675 -2.516 1.00 0.00 H new ATOM 715 N CYS A 401 10.732 -17.222 1.664 1.00 0.00 N ATOM 716 CA CYS A 401 11.394 -16.927 2.914 1.00 0.00 C ATOM 717 C CYS A 401 11.610 -18.198 3.701 1.00 0.00 C ATOM 718 O CYS A 401 10.800 -19.149 3.596 1.00 0.00 O ATOM 719 CB CYS A 401 10.641 -15.860 3.739 1.00 0.00 C ATOM 720 SG CYS A 401 8.882 -16.234 4.125 1.00 0.00 S ATOM 0 H CYS A 401 9.718 -17.319 1.719 1.00 0.00 H new ATOM 0 HA CYS A 401 12.368 -16.496 2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.175 -15.711 4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.681 -14.915 3.197 1.00 0.00 H new ATOM 0 HG CYS A 401 8.202 -16.311 3.020 1.00 0.00 H new ATOM 725 N THR A 402 12.687 -18.229 4.460 1.00 0.00 N ATOM 726 CA THR A 402 13.038 -19.374 5.265 1.00 0.00 C ATOM 727 C THR A 402 11.907 -19.701 6.269 1.00 0.00 C ATOM 728 O THR A 402 11.645 -20.856 6.539 1.00 0.00 O ATOM 729 CB THR A 402 14.394 -19.146 5.987 1.00 0.00 C ATOM 730 OG1 THR A 402 15.370 -18.710 5.018 1.00 0.00 O ATOM 731 CG2 THR A 402 14.901 -20.436 6.613 1.00 0.00 C ATOM 0 H THR A 402 13.345 -17.453 4.534 1.00 0.00 H new ATOM 0 HA THR A 402 13.157 -20.236 4.608 1.00 0.00 H new ATOM 0 HB THR A 402 14.247 -18.400 6.768 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.601 -17.772 5.185 1.00 0.00 H new ATOM 0 HG21 THR A 402 15.852 -20.249 7.112 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.174 -20.798 7.340 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.041 -21.187 5.836 1.00 0.00 H new ATOM 739 N SER A 403 11.197 -18.669 6.737 1.00 0.00 N ATOM 740 CA SER A 403 10.065 -18.828 7.651 1.00 0.00 C ATOM 741 C SER A 403 9.030 -19.836 7.105 1.00 0.00 C ATOM 742 O SER A 403 8.601 -20.763 7.822 1.00 0.00 O ATOM 743 CB SER A 403 9.402 -17.472 7.834 1.00 0.00 C ATOM 744 OG SER A 403 10.348 -16.504 8.257 1.00 0.00 O ATOM 0 H SER A 403 11.393 -17.699 6.491 1.00 0.00 H new ATOM 0 HA SER A 403 10.434 -19.213 8.602 1.00 0.00 H new ATOM 0 HB2 SER A 403 8.945 -17.156 6.896 1.00 0.00 H new ATOM 0 HB3 SER A 403 8.601 -17.550 8.569 1.00 0.00 H new ATOM 0 HG SER A 403 9.900 -15.827 8.807 1.00 0.00 H new ATOM 750 N CYS A 404 8.680 -19.681 5.836 1.00 0.00 N ATOM 751 CA CYS A 404 7.713 -20.543 5.205 1.00 0.00 C ATOM 752 C CYS A 404 8.331 -21.913 4.934 1.00 0.00 C ATOM 753 O CYS A 404 7.717 -22.948 5.201 1.00 0.00 O ATOM 754 CB CYS A 404 7.263 -19.925 3.883 1.00 0.00 C ATOM 755 SG CYS A 404 6.653 -18.189 3.990 1.00 0.00 S ATOM 0 H CYS A 404 9.060 -18.957 5.226 1.00 0.00 H new ATOM 0 HA CYS A 404 6.856 -20.659 5.869 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.098 -19.956 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.472 -20.545 3.462 1.00 0.00 H new ATOM 0 HG CYS A 404 7.665 -17.377 4.070 1.00 0.00 H new ATOM 760 N LEU A 405 9.561 -21.894 4.435 1.00 0.00 N ATOM 761 CA LEU A 405 10.267 -23.101 4.045 1.00 0.00 C ATOM 762 C LEU A 405 10.480 -24.035 5.233 1.00 0.00 C ATOM 763 O LEU A 405 10.167 -25.223 5.151 1.00 0.00 O ATOM 764 CB LEU A 405 11.616 -22.752 3.404 1.00 0.00 C ATOM 765 CG LEU A 405 12.445 -23.938 2.891 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.729 -24.658 1.754 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.825 -23.476 2.458 1.00 0.00 C ATOM 0 H LEU A 405 10.095 -21.037 4.290 1.00 0.00 H new ATOM 0 HA LEU A 405 9.648 -23.621 3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.435 -22.074 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.213 -22.207 4.135 1.00 0.00 H new ATOM 0 HG LEU A 405 12.563 -24.648 3.710 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.339 -25.493 1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.768 -25.032 2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.567 -23.964 0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.398 -24.330 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.728 -22.741 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.340 -23.025 3.306 1.00 0.00 H new ATOM 779 N THR A 406 10.985 -23.496 6.330 1.00 0.00 N ATOM 780 CA THR A 406 11.249 -24.280 7.512 1.00 0.00 C ATOM 781 C THR A 406 9.956 -24.878 8.059 1.00 0.00 C ATOM 782 O THR A 406 9.887 -26.062 8.267 1.00 0.00 O ATOM 783 CB THR A 406 11.931 -23.439 8.603 1.00 0.00 C ATOM 784 OG1 THR A 406 13.009 -22.695 8.021 1.00 0.00 O ATOM 785 CG2 THR A 406 12.506 -24.328 9.687 1.00 0.00 C ATOM 0 H THR A 406 11.220 -22.508 6.421 1.00 0.00 H new ATOM 0 HA THR A 406 11.925 -25.085 7.225 1.00 0.00 H new ATOM 0 HB THR A 406 11.185 -22.773 9.037 1.00 0.00 H new ATOM 0 HG1 THR A 406 12.647 -21.957 7.488 1.00 0.00 H new ATOM 0 HG21 THR A 406 12.984 -23.711 10.448 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.705 -24.911 10.142 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.243 -25.002 9.251 1.00 0.00 H new ATOM 793 N SER A 407 8.905 -24.063 8.194 1.00 0.00 N ATOM 794 CA SER A 407 7.650 -24.543 8.767 1.00 0.00 C ATOM 795 C SER A 407 7.029 -25.645 7.869 1.00 0.00 C ATOM 796 O SER A 407 6.308 -26.534 8.341 1.00 0.00 O ATOM 797 CB SER A 407 6.678 -23.368 8.985 1.00 0.00 C ATOM 798 OG SER A 407 5.563 -23.750 9.788 1.00 0.00 O ATOM 0 H SER A 407 8.900 -23.081 7.918 1.00 0.00 H new ATOM 0 HA SER A 407 7.852 -24.990 9.740 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.206 -22.543 9.463 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.324 -23.004 8.020 1.00 0.00 H new ATOM 0 HG SER A 407 4.967 -22.981 9.908 1.00 0.00 H new ATOM 804 N TRP A 408 7.337 -25.584 6.589 1.00 0.00 N ATOM 805 CA TRP A 408 6.932 -26.595 5.643 1.00 0.00 C ATOM 806 C TRP A 408 7.785 -27.869 5.834 1.00 0.00 C ATOM 807 O TRP A 408 7.251 -28.965 6.000 1.00 0.00 O ATOM 808 CB TRP A 408 7.050 -26.018 4.221 1.00 0.00 C ATOM 809 CG TRP A 408 6.853 -26.988 3.097 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.786 -27.333 2.172 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.671 -27.738 2.772 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.263 -28.226 1.282 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.972 -28.503 1.630 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.396 -27.840 3.330 1.00 0.00 C ATOM 815 CZ2 TRP A 408 5.048 -29.352 1.033 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.480 -28.687 2.736 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.812 -29.432 1.600 1.00 0.00 C ATOM 0 H TRP A 408 7.879 -24.825 6.177 1.00 0.00 H new ATOM 0 HA TRP A 408 5.893 -26.882 5.808 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.319 -25.217 4.114 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.036 -25.566 4.115 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.797 -26.955 2.145 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.758 -28.623 0.484 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.131 -27.269 4.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.300 -29.926 0.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.489 -28.775 3.157 1.00 0.00 H new ATOM 0 HH2 TRP A 408 3.072 -30.085 1.162 1.00 0.00 H new ATOM 828 N GLN A 409 9.100 -27.703 5.879 1.00 0.00 N ATOM 829 CA GLN A 409 10.030 -28.824 6.029 1.00 0.00 C ATOM 830 C GLN A 409 9.937 -29.492 7.403 1.00 0.00 C ATOM 831 O GLN A 409 10.148 -30.697 7.521 1.00 0.00 O ATOM 832 CB GLN A 409 11.464 -28.410 5.716 1.00 0.00 C ATOM 833 CG GLN A 409 11.678 -28.015 4.261 1.00 0.00 C ATOM 834 CD GLN A 409 13.108 -27.623 3.966 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.819 -27.108 4.822 1.00 0.00 O ATOM 836 NE2 GLN A 409 13.545 -27.867 2.758 1.00 0.00 N ATOM 0 H GLN A 409 9.555 -26.793 5.813 1.00 0.00 H new ATOM 0 HA GLN A 409 9.726 -29.571 5.295 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.740 -27.572 6.356 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.134 -29.234 5.963 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.394 -28.848 3.617 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.019 -27.182 4.014 1.00 0.00 H new ATOM 0 HE21 GLN A 409 12.927 -28.297 2.069 1.00 0.00 H new ATOM 0 HE22 GLN A 409 14.504 -27.628 2.504 1.00 0.00 H new ATOM 845 N GLU A 410 9.598 -28.725 8.423 1.00 0.00 N ATOM 846 CA GLU A 410 9.403 -29.253 9.777 1.00 0.00 C ATOM 847 C GLU A 410 8.161 -30.140 9.834 1.00 0.00 C ATOM 848 O GLU A 410 8.064 -31.050 10.647 1.00 0.00 O ATOM 849 CB GLU A 410 9.317 -28.112 10.797 1.00 0.00 C ATOM 850 CG GLU A 410 10.596 -27.324 10.915 1.00 0.00 C ATOM 851 CD GLU A 410 10.519 -26.219 11.926 1.00 0.00 C ATOM 852 OE1 GLU A 410 9.898 -25.169 11.663 1.00 0.00 O ATOM 853 OE2 GLU A 410 11.101 -26.369 13.014 1.00 0.00 O ATOM 0 H GLU A 410 9.448 -27.719 8.345 1.00 0.00 H new ATOM 0 HA GLU A 410 10.266 -29.867 10.036 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.508 -27.439 10.512 1.00 0.00 H new ATOM 0 HB3 GLU A 410 9.060 -28.524 11.773 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.407 -27.999 11.186 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.845 -26.901 9.942 1.00 0.00 H new ATOM 860 N SER A 411 7.256 -29.901 8.914 1.00 0.00 N ATOM 861 CA SER A 411 6.039 -30.668 8.776 1.00 0.00 C ATOM 862 C SER A 411 6.276 -31.736 7.687 1.00 0.00 C ATOM 863 O SER A 411 5.334 -32.352 7.186 1.00 0.00 O ATOM 864 CB SER A 411 4.887 -29.703 8.382 1.00 0.00 C ATOM 865 OG SER A 411 3.606 -30.343 8.319 1.00 0.00 O ATOM 0 H SER A 411 7.346 -29.153 8.226 1.00 0.00 H new ATOM 0 HA SER A 411 5.765 -31.164 9.707 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.843 -28.888 9.104 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.111 -29.258 7.412 1.00 0.00 H new ATOM 0 HG SER A 411 3.707 -31.240 7.938 1.00 0.00 H new ATOM 871 N GLU A 412 7.565 -31.951 7.368 1.00 0.00 N ATOM 872 CA GLU A 412 8.027 -32.839 6.307 1.00 0.00 C ATOM 873 C GLU A 412 7.612 -32.309 4.965 1.00 0.00 C ATOM 874 O GLU A 412 6.531 -32.598 4.469 1.00 0.00 O ATOM 875 CB GLU A 412 7.605 -34.296 6.497 1.00 0.00 C ATOM 876 CG GLU A 412 8.308 -35.003 7.635 1.00 0.00 C ATOM 877 CD GLU A 412 7.791 -36.398 7.827 1.00 0.00 C ATOM 878 OE1 GLU A 412 7.956 -37.247 6.925 1.00 0.00 O ATOM 879 OE2 GLU A 412 7.190 -36.675 8.881 1.00 0.00 O ATOM 0 H GLU A 412 8.331 -31.493 7.862 1.00 0.00 H new ATOM 0 HA GLU A 412 9.116 -32.850 6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 412 6.530 -34.331 6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 412 7.796 -34.841 5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 412 9.379 -35.036 7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 412 8.172 -34.435 8.555 1.00 0.00 H new ATOM 886 N GLY A 413 8.458 -31.499 4.407 1.00 0.00 N ATOM 887 CA GLY A 413 8.158 -30.882 3.163 1.00 0.00 C ATOM 888 C GLY A 413 8.905 -31.509 2.036 1.00 0.00 C ATOM 889 O GLY A 413 10.114 -31.294 1.882 1.00 0.00 O ATOM 0 H GLY A 413 9.366 -31.252 4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 413 7.087 -30.952 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 413 8.404 -29.821 3.215 1.00 0.00 H new ATOM 893 N GLN A 414 8.225 -32.305 1.268 1.00 0.00 N ATOM 894 CA GLN A 414 8.827 -32.916 0.125 1.00 0.00 C ATOM 895 C GLN A 414 8.666 -32.018 -1.081 1.00 0.00 C ATOM 896 O GLN A 414 7.623 -32.002 -1.736 1.00 0.00 O ATOM 897 CB GLN A 414 8.275 -34.322 -0.123 1.00 0.00 C ATOM 898 CG GLN A 414 8.824 -34.990 -1.372 1.00 0.00 C ATOM 899 CD GLN A 414 8.375 -36.421 -1.508 1.00 0.00 C ATOM 900 OE1 GLN A 414 7.323 -36.707 -2.083 1.00 0.00 O ATOM 901 NE2 GLN A 414 9.184 -37.333 -1.050 1.00 0.00 N ATOM 0 H GLN A 414 7.245 -32.547 1.415 1.00 0.00 H new ATOM 0 HA GLN A 414 9.893 -33.039 0.317 1.00 0.00 H new ATOM 0 HB2 GLN A 414 8.501 -34.948 0.740 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.189 -34.266 -0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 414 8.505 -34.428 -2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 414 9.913 -34.955 -1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 414 10.047 -37.060 -0.579 1.00 0.00 H new ATOM 0 HE22 GLN A 414 8.955 -38.321 -1.162 1.00 0.00 H new ATOM 910 N GLY A 415 9.672 -31.219 -1.308 1.00 0.00 N ATOM 911 CA GLY A 415 9.663 -30.312 -2.409 1.00 0.00 C ATOM 912 C GLY A 415 9.283 -28.929 -1.967 1.00 0.00 C ATOM 913 O GLY A 415 8.808 -28.774 -0.847 1.00 0.00 O ATOM 0 H GLY A 415 10.515 -31.182 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.648 -30.290 -2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 415 8.961 -30.661 -3.166 1.00 0.00 H new ATOM 917 N CYS A 416 9.573 -27.913 -2.796 1.00 0.00 N ATOM 918 CA CYS A 416 9.164 -26.536 -2.511 1.00 0.00 C ATOM 919 C CYS A 416 7.651 -26.510 -2.177 1.00 0.00 C ATOM 920 O CYS A 416 6.874 -27.193 -2.826 1.00 0.00 O ATOM 921 CB CYS A 416 9.360 -25.668 -3.751 1.00 0.00 C ATOM 922 SG CYS A 416 10.886 -25.958 -4.734 1.00 0.00 S ATOM 0 H CYS A 416 10.090 -28.024 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 416 9.762 -26.163 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.501 -25.813 -4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.350 -24.624 -3.439 1.00 0.00 H new ATOM 0 HG CYS A 416 10.595 -26.654 -5.793 1.00 0.00 H new ATOM 927 N PRO A 417 7.225 -25.699 -1.212 1.00 0.00 N ATOM 928 CA PRO A 417 5.804 -25.631 -0.757 1.00 0.00 C ATOM 929 C PRO A 417 4.772 -25.307 -1.873 1.00 0.00 C ATOM 930 O PRO A 417 3.572 -25.518 -1.699 1.00 0.00 O ATOM 931 CB PRO A 417 5.817 -24.516 0.301 1.00 0.00 C ATOM 932 CG PRO A 417 7.109 -23.799 0.092 1.00 0.00 C ATOM 933 CD PRO A 417 8.079 -24.804 -0.436 1.00 0.00 C ATOM 0 HA PRO A 417 5.480 -26.605 -0.390 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.968 -23.844 0.176 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.752 -24.927 1.308 1.00 0.00 H new ATOM 0 HG2 PRO A 417 6.985 -22.975 -0.611 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.468 -23.369 1.027 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.847 -24.339 -1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.593 -25.331 0.368 1.00 0.00 H new ATOM 941 N PHE A 418 5.237 -24.804 -2.998 1.00 0.00 N ATOM 942 CA PHE A 418 4.356 -24.482 -4.115 1.00 0.00 C ATOM 943 C PHE A 418 4.154 -25.705 -5.018 1.00 0.00 C ATOM 944 O PHE A 418 3.083 -26.304 -5.082 1.00 0.00 O ATOM 945 CB PHE A 418 4.957 -23.366 -4.994 1.00 0.00 C ATOM 946 CG PHE A 418 5.131 -22.008 -4.376 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.226 -21.718 -3.578 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.226 -20.995 -4.655 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.404 -20.451 -3.076 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.400 -19.728 -4.139 1.00 0.00 C ATOM 951 CZ PHE A 418 5.492 -19.458 -3.354 1.00 0.00 C ATOM 0 H PHE A 418 6.223 -24.607 -3.169 1.00 0.00 H new ATOM 0 HA PHE A 418 3.409 -24.158 -3.683 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.933 -23.703 -5.343 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.324 -23.255 -5.875 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.944 -22.492 -3.349 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.373 -21.201 -5.285 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.264 -20.233 -2.460 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.680 -18.952 -4.352 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.636 -18.465 -2.954 1.00 0.00 H new ATOM 961 N CYS A 419 5.218 -26.058 -5.662 1.00 0.00 N ATOM 962 CA CYS A 419 5.291 -27.027 -6.725 1.00 0.00 C ATOM 963 C CYS A 419 5.601 -28.446 -6.250 1.00 0.00 C ATOM 964 O CYS A 419 5.200 -29.416 -6.883 1.00 0.00 O ATOM 965 CB CYS A 419 6.438 -26.517 -7.534 1.00 0.00 C ATOM 966 SG CYS A 419 7.647 -25.682 -6.416 1.00 0.00 S ATOM 0 H CYS A 419 6.129 -25.652 -5.449 1.00 0.00 H new ATOM 0 HA CYS A 419 4.340 -27.116 -7.249 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.921 -27.340 -8.061 1.00 0.00 H new ATOM 0 HB3 CYS A 419 6.082 -25.818 -8.291 1.00 0.00 H new ATOM 0 HG CYS A 419 8.827 -26.198 -6.591 1.00 0.00 H new ATOM 971 N ARG A 420 6.293 -28.530 -5.132 1.00 0.00 N ATOM 972 CA ARG A 420 6.833 -29.766 -4.583 1.00 0.00 C ATOM 973 C ARG A 420 7.771 -30.440 -5.589 1.00 0.00 C ATOM 974 O ARG A 420 7.424 -31.429 -6.246 1.00 0.00 O ATOM 975 CB ARG A 420 5.772 -30.743 -4.059 1.00 0.00 C ATOM 976 CG ARG A 420 4.818 -30.157 -3.026 1.00 0.00 C ATOM 977 CD ARG A 420 4.007 -31.250 -2.333 1.00 0.00 C ATOM 978 NE ARG A 420 3.411 -32.198 -3.287 1.00 0.00 N ATOM 979 CZ ARG A 420 2.470 -33.104 -2.999 1.00 0.00 C ATOM 980 NH1 ARG A 420 1.859 -33.101 -1.820 1.00 0.00 N ATOM 981 NH2 ARG A 420 2.126 -33.998 -3.916 1.00 0.00 N ATOM 0 H ARG A 420 6.504 -27.714 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 420 7.405 -29.476 -3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.189 -31.111 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.276 -31.604 -3.620 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.384 -29.595 -2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.142 -29.453 -3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 420 4.651 -31.792 -1.641 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.216 -30.791 -1.740 1.00 0.00 H new ATOM 0 HE ARG A 420 3.744 -32.161 -4.250 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.105 -32.401 -1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 420 1.143 -33.798 -1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 420 2.578 -33.990 -4.830 1.00 0.00 H new ATOM 0 HH22 ARG A 420 1.410 -34.693 -3.707 1.00 0.00 H new ATOM 995 N CYS A 421 8.921 -29.842 -5.752 1.00 0.00 N ATOM 996 CA CYS A 421 9.923 -30.294 -6.685 1.00 0.00 C ATOM 997 C CYS A 421 11.283 -30.488 -5.978 1.00 0.00 C ATOM 998 O CYS A 421 11.329 -30.628 -4.765 1.00 0.00 O ATOM 999 CB CYS A 421 9.989 -29.270 -7.814 1.00 0.00 C ATOM 1000 SG CYS A 421 10.118 -27.542 -7.219 1.00 0.00 S ATOM 0 H CYS A 421 9.195 -29.010 -5.230 1.00 0.00 H new ATOM 0 HA CYS A 421 9.664 -31.269 -7.099 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.847 -29.494 -8.448 1.00 0.00 H new ATOM 0 HB3 CYS A 421 9.099 -29.367 -8.436 1.00 0.00 H new ATOM 0 HG CYS A 421 11.246 -27.030 -7.614 1.00 0.00 H new ATOM 1005 N GLU A 422 12.354 -30.477 -6.735 1.00 0.00 N ATOM 1006 CA GLU A 422 13.696 -30.778 -6.229 1.00 0.00 C ATOM 1007 C GLU A 422 14.208 -29.805 -5.161 1.00 0.00 C ATOM 1008 O GLU A 422 14.245 -28.588 -5.366 1.00 0.00 O ATOM 1009 CB GLU A 422 14.700 -30.828 -7.371 1.00 0.00 C ATOM 1010 CG GLU A 422 14.382 -31.861 -8.427 1.00 0.00 C ATOM 1011 CD GLU A 422 15.468 -31.965 -9.459 1.00 0.00 C ATOM 1012 OE1 GLU A 422 16.442 -32.712 -9.232 1.00 0.00 O ATOM 1013 OE2 GLU A 422 15.368 -31.307 -10.534 1.00 0.00 O ATOM 0 H GLU A 422 12.331 -30.258 -7.731 1.00 0.00 H new ATOM 0 HA GLU A 422 13.602 -31.751 -5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.748 -29.846 -7.842 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.689 -31.034 -6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.239 -32.832 -7.953 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.442 -31.603 -8.915 1.00 0.00 H new ATOM 1020 N ILE A 423 14.609 -30.363 -4.032 1.00 0.00 N ATOM 1021 CA ILE A 423 15.273 -29.626 -2.973 1.00 0.00 C ATOM 1022 C ILE A 423 16.608 -30.305 -2.688 1.00 0.00 C ATOM 1023 O ILE A 423 16.641 -31.483 -2.313 1.00 0.00 O ATOM 1024 CB ILE A 423 14.469 -29.585 -1.631 1.00 0.00 C ATOM 1025 CG1 ILE A 423 13.126 -28.873 -1.800 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.295 -28.902 -0.527 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.331 -28.764 -0.509 1.00 0.00 C ATOM 0 H ILE A 423 14.481 -31.353 -3.823 1.00 0.00 H new ATOM 0 HA ILE A 423 15.379 -28.599 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 423 14.268 -30.616 -1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.301 -27.872 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.531 -29.408 -2.540 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.720 -28.883 0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.220 -29.457 -0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.532 -27.882 -0.828 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.391 -28.248 -0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 423 12.124 -29.762 -0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.907 -28.203 0.227 1.00 0.00 H new ATOM 1039 N LYS A 424 17.686 -29.609 -2.908 1.00 0.00 N ATOM 1040 CA LYS A 424 18.997 -30.123 -2.599 1.00 0.00 C ATOM 1041 C LYS A 424 19.710 -29.169 -1.659 1.00 0.00 C ATOM 1042 O LYS A 424 20.095 -29.545 -0.560 1.00 0.00 O ATOM 1043 CB LYS A 424 19.824 -30.333 -3.875 1.00 0.00 C ATOM 1044 CG LYS A 424 21.215 -30.923 -3.637 1.00 0.00 C ATOM 1045 CD LYS A 424 21.133 -32.303 -3.010 1.00 0.00 C ATOM 1046 CE LYS A 424 22.510 -32.886 -2.731 1.00 0.00 C ATOM 1047 NZ LYS A 424 23.325 -33.042 -3.959 1.00 0.00 N ATOM 0 H LYS A 424 17.685 -28.670 -3.306 1.00 0.00 H new ATOM 0 HA LYS A 424 18.884 -31.092 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.273 -30.992 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.931 -29.376 -4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 424 21.753 -30.983 -4.583 1.00 0.00 H new ATOM 0 HG3 LYS A 424 21.786 -30.260 -2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 424 20.569 -32.245 -2.079 1.00 0.00 H new ATOM 0 HD3 LYS A 424 20.585 -32.971 -3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 424 23.038 -32.240 -2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 424 22.398 -33.857 -2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 24.187 -33.580 -3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 22.774 -33.552 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 23.586 -32.104 -4.324 1.00 0.00 H new ATOM 1061 N GLY A 425 19.850 -27.939 -2.082 1.00 0.00 N ATOM 1062 CA GLY A 425 20.540 -26.955 -1.293 1.00 0.00 C ATOM 1063 C GLY A 425 19.726 -25.699 -1.156 1.00 0.00 C ATOM 1064 O GLY A 425 18.593 -25.637 -1.643 1.00 0.00 O ATOM 0 H GLY A 425 19.493 -27.595 -2.973 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.754 -27.362 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.499 -26.721 -1.756 1.00 0.00 H new ATOM 1068 N THR A 426 20.281 -24.701 -0.521 1.00 0.00 N ATOM 1069 CA THR A 426 19.594 -23.451 -0.290 1.00 0.00 C ATOM 1070 C THR A 426 20.571 -22.270 -0.327 1.00 0.00 C ATOM 1071 O THR A 426 21.692 -22.372 0.157 1.00 0.00 O ATOM 1072 CB THR A 426 18.848 -23.474 1.079 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.678 -24.098 2.085 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.505 -24.198 0.991 1.00 0.00 C ATOM 0 H THR A 426 21.229 -24.729 -0.146 1.00 0.00 H new ATOM 0 HA THR A 426 18.864 -23.325 -1.089 1.00 0.00 H new ATOM 0 HB THR A 426 18.646 -22.440 1.357 1.00 0.00 H new ATOM 0 HG1 THR A 426 19.203 -24.107 2.942 1.00 0.00 H new ATOM 0 HG21 THR A 426 17.022 -24.189 1.968 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.867 -23.694 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.667 -25.229 0.676 1.00 0.00 H new ATOM 1082 N GLU A 427 20.160 -21.188 -0.940 1.00 0.00 N ATOM 1083 CA GLU A 427 20.931 -19.959 -0.955 1.00 0.00 C ATOM 1084 C GLU A 427 20.110 -18.888 -0.254 1.00 0.00 C ATOM 1085 O GLU A 427 18.901 -18.948 -0.293 1.00 0.00 O ATOM 1086 CB GLU A 427 21.216 -19.490 -2.379 1.00 0.00 C ATOM 1087 CG GLU A 427 21.934 -20.477 -3.261 1.00 0.00 C ATOM 1088 CD GLU A 427 22.350 -19.836 -4.551 1.00 0.00 C ATOM 1089 OE1 GLU A 427 21.484 -19.523 -5.386 1.00 0.00 O ATOM 1090 OE2 GLU A 427 23.553 -19.590 -4.736 1.00 0.00 O ATOM 0 H GLU A 427 19.277 -21.130 -1.447 1.00 0.00 H new ATOM 0 HA GLU A 427 21.884 -20.136 -0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 427 20.269 -19.230 -2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 427 21.809 -18.577 -2.329 1.00 0.00 H new ATOM 0 HG2 GLU A 427 22.811 -20.863 -2.742 1.00 0.00 H new ATOM 0 HG3 GLU A 427 21.284 -21.328 -3.466 1.00 0.00 H new ATOM 1097 N PRO A 428 20.736 -17.913 0.398 1.00 0.00 N ATOM 1098 CA PRO A 428 20.015 -16.845 1.105 1.00 0.00 C ATOM 1099 C PRO A 428 19.585 -15.681 0.213 1.00 0.00 C ATOM 1100 O PRO A 428 19.095 -14.665 0.703 1.00 0.00 O ATOM 1101 CB PRO A 428 21.014 -16.393 2.149 1.00 0.00 C ATOM 1102 CG PRO A 428 22.338 -16.603 1.499 1.00 0.00 C ATOM 1103 CD PRO A 428 22.190 -17.799 0.588 1.00 0.00 C ATOM 0 HA PRO A 428 19.071 -17.207 1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 428 20.864 -15.348 2.419 1.00 0.00 H new ATOM 0 HB3 PRO A 428 20.923 -16.975 3.066 1.00 0.00 H new ATOM 0 HG2 PRO A 428 22.636 -15.720 0.933 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.112 -16.779 2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 428 22.707 -17.647 -0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.607 -18.700 1.038 1.00 0.00 H new