USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 480 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 99 THR OG1 : rot 68:sc= 0.371 USER MOD Set 1.2: A 106 ASN : amide:sc= -0.172 K(o=0.2,f=-6!) USER MOD Set 2.1: A 44 THR OG1 : rot -28:sc= -0.791! USER MOD Set 2.2: A 92 GLN : amide:sc= -9.62! C(o=-10!,f=-9.5!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -3.04! USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 43 LYS NZ :NH3+ -172:sc= 0.967 (180deg=0.863) USER MOD Single : A 47 SER OG : rot 180:sc=-0.00687 USER MOD Single : A 48 LYS NZ :NH3+ 150:sc= 2.28 (180deg=1.32) USER MOD Single : A 49 HIS : no HD1:sc=-0.00252 X(o=-0.0025,f=-0.0025) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 72:sc= 1.03 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 64 LYS NZ :NH3+ -177:sc= 1.21 (180deg=1.2) USER MOD Single : A 69 LYS NZ :NH3+ 166:sc= 0.63 (180deg=0.488) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.9!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.53! C(o=-3.5!,f=-2.2!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.947 5.538 3.899 1.00 0.59 N ATOM 374 CA VAL A 38 -8.536 5.285 2.532 1.00 0.45 C ATOM 375 C VAL A 38 -7.120 5.820 2.349 1.00 0.36 C ATOM 376 O VAL A 38 -6.635 6.564 3.192 1.00 0.41 O ATOM 377 CB VAL A 38 -9.521 5.960 1.545 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.074 5.814 0.101 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.906 5.372 1.722 1.00 0.54 C ATOM 0 HA VAL A 38 -8.546 4.215 2.325 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.540 7.026 1.773 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.795 6.302 -0.554 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.096 6.278 -0.026 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.010 4.756 -0.155 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.596 5.850 1.026 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.874 4.301 1.524 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.246 5.542 2.744 1.00 0.54 H new ATOM 389 N TYR A 39 -6.441 5.430 1.289 1.00 0.31 N ATOM 390 CA TYR A 39 -5.080 5.887 1.080 1.00 0.28 C ATOM 391 C TYR A 39 -4.880 6.423 -0.327 1.00 0.24 C ATOM 392 O TYR A 39 -5.392 5.874 -1.303 1.00 0.28 O ATOM 393 CB TYR A 39 -4.087 4.763 1.362 1.00 0.33 C ATOM 394 CG TYR A 39 -4.081 4.305 2.803 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.243 4.897 3.739 1.00 0.53 C ATOM 396 CD2 TYR A 39 -4.915 3.283 3.228 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.236 4.480 5.056 1.00 0.57 C ATOM 398 CE2 TYR A 39 -4.915 2.860 4.542 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.076 3.462 5.452 1.00 0.46 C ATOM 400 OH TYR A 39 -4.077 3.042 6.760 1.00 0.52 O ATOM 0 H TYR A 39 -6.802 4.806 0.567 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.898 6.704 1.779 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.322 3.913 0.721 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.086 5.099 1.092 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.586 5.697 3.432 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.577 2.809 2.518 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -2.576 4.949 5.771 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -5.570 2.060 4.855 1.00 0.78 H new ATOM 0 HH TYR A 39 -4.728 2.318 6.871 1.00 0.52 H new ATOM 410 N CYS A 40 -4.137 7.506 -0.413 1.00 0.22 N ATOM 411 CA CYS A 40 -3.829 8.132 -1.681 1.00 0.22 C ATOM 412 C CYS A 40 -2.370 7.883 -2.024 1.00 0.22 C ATOM 413 O CYS A 40 -1.477 8.563 -1.515 1.00 0.30 O ATOM 414 CB CYS A 40 -4.111 9.632 -1.604 1.00 0.30 C ATOM 415 SG CYS A 40 -3.990 10.498 -3.197 1.00 0.82 S ATOM 0 H CYS A 40 -3.729 7.977 0.395 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.456 7.703 -2.462 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.111 9.781 -1.198 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.411 10.086 -0.903 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.248 11.761 -3.025 1.00 0.82 H new ATOM 420 N CYS A 41 -2.121 6.895 -2.866 1.00 0.18 N ATOM 421 CA CYS A 41 -0.759 6.492 -3.167 1.00 0.21 C ATOM 422 C CYS A 41 -0.373 7.008 -4.539 1.00 0.22 C ATOM 423 O CYS A 41 -1.187 7.030 -5.456 1.00 0.24 O ATOM 424 CB CYS A 41 -0.624 4.962 -3.124 1.00 0.20 C ATOM 425 SG CYS A 41 -1.273 4.149 -1.616 1.00 0.24 S ATOM 0 H CYS A 41 -2.841 6.359 -3.351 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.092 6.915 -2.416 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.140 4.546 -3.989 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.430 4.706 -3.228 1.00 0.20 H new ATOM 430 N ASN A 42 0.874 7.440 -4.660 1.00 0.25 N ATOM 431 CA ASN A 42 1.409 7.928 -5.928 1.00 0.30 C ATOM 432 C ASN A 42 1.339 6.842 -6.999 1.00 0.26 C ATOM 433 O ASN A 42 1.185 7.126 -8.188 1.00 0.32 O ATOM 434 CB ASN A 42 2.856 8.383 -5.722 1.00 0.38 C ATOM 435 CG ASN A 42 3.590 8.643 -7.026 1.00 1.21 C ATOM 436 OD1 ASN A 42 4.212 7.746 -7.594 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.530 9.875 -7.506 1.00 1.79 N ATOM 0 H ASN A 42 1.541 7.463 -3.889 1.00 0.25 H new ATOM 0 HA ASN A 42 0.808 8.771 -6.268 1.00 0.30 H new ATOM 0 HB2 ASN A 42 2.863 9.292 -5.121 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.393 7.622 -5.155 1.00 0.38 H new ATOM 0 HD21 ASN A 42 4.010 10.107 -8.376 1.00 1.79 H new ATOM 0 HD22 ASN A 42 3.004 10.592 -7.006 1.00 1.79 H new ATOM 444 N LYS A 43 1.443 5.600 -6.555 1.00 0.22 N ATOM 445 CA LYS A 43 1.401 4.442 -7.431 1.00 0.20 C ATOM 446 C LYS A 43 1.252 3.191 -6.577 1.00 0.18 C ATOM 447 O LYS A 43 2.043 2.967 -5.664 1.00 0.27 O ATOM 448 CB LYS A 43 2.697 4.366 -8.244 1.00 0.26 C ATOM 449 CG LYS A 43 2.518 3.889 -9.684 1.00 0.80 C ATOM 450 CD LYS A 43 2.022 2.451 -9.767 1.00 1.17 C ATOM 451 CE LYS A 43 3.068 1.451 -9.288 1.00 1.79 C ATOM 452 NZ LYS A 43 4.252 1.387 -10.188 1.00 2.58 N ATOM 0 H LYS A 43 1.560 5.366 -5.569 1.00 0.22 H new ATOM 0 HA LYS A 43 0.558 4.523 -8.118 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.160 5.352 -8.257 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.390 3.695 -7.736 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.811 4.543 -10.194 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.468 3.973 -10.211 1.00 0.80 H new ATOM 0 HD2 LYS A 43 1.119 2.345 -9.166 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.748 2.222 -10.797 1.00 1.17 H new ATOM 0 HE2 LYS A 43 3.393 1.724 -8.284 1.00 1.79 H new ATOM 0 HE3 LYS A 43 2.615 0.462 -9.218 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 4.868 0.601 -9.896 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 3.936 1.234 -11.167 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 4.781 2.281 -10.130 1.00 2.58 H new ATOM 466 N THR A 44 0.224 2.398 -6.818 1.00 0.15 N ATOM 467 CA THR A 44 0.104 1.142 -6.112 1.00 0.16 C ATOM 468 C THR A 44 0.865 0.058 -6.833 1.00 0.21 C ATOM 469 O THR A 44 0.697 -0.159 -8.034 1.00 0.37 O ATOM 470 CB THR A 44 -1.347 0.710 -5.884 1.00 0.19 C ATOM 471 OG1 THR A 44 -2.159 1.056 -7.007 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.885 1.345 -4.615 1.00 0.21 C ATOM 0 H THR A 44 -0.523 2.597 -7.483 1.00 0.15 H new ATOM 0 HA THR A 44 0.539 1.302 -5.125 1.00 0.16 H new ATOM 0 HB THR A 44 -1.375 -0.374 -5.770 1.00 0.19 H new ATOM 0 HG1 THR A 44 -1.781 1.842 -7.454 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.918 1.032 -4.461 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.280 1.029 -3.765 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.845 2.430 -4.706 1.00 0.21 H new ATOM 480 N GLU A 45 1.706 -0.614 -6.090 1.00 0.14 N ATOM 481 CA GLU A 45 2.620 -1.566 -6.666 1.00 0.19 C ATOM 482 C GLU A 45 2.120 -2.974 -6.407 1.00 0.16 C ATOM 483 O GLU A 45 1.637 -3.276 -5.321 1.00 0.15 O ATOM 484 CB GLU A 45 4.021 -1.352 -6.092 1.00 0.27 C ATOM 485 CG GLU A 45 5.089 -2.095 -6.864 1.00 0.51 C ATOM 486 CD GLU A 45 5.005 -1.821 -8.350 1.00 0.56 C ATOM 487 OE1 GLU A 45 5.481 -0.751 -8.790 1.00 1.12 O ATOM 488 OE2 GLU A 45 4.441 -2.667 -9.078 1.00 1.07 O ATOM 0 H GLU A 45 1.777 -0.518 -5.077 1.00 0.14 H new ATOM 0 HA GLU A 45 2.675 -1.421 -7.745 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.251 -0.287 -6.095 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.037 -1.679 -5.052 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.073 -1.803 -6.496 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.987 -3.166 -6.686 1.00 0.51 H new ATOM 495 N ASP A 46 2.218 -3.822 -7.413 1.00 0.25 N ATOM 496 CA ASP A 46 1.671 -5.170 -7.332 1.00 0.27 C ATOM 497 C ASP A 46 2.391 -5.985 -6.282 1.00 0.28 C ATOM 498 O ASP A 46 3.527 -6.402 -6.486 1.00 0.34 O ATOM 499 CB ASP A 46 1.754 -5.870 -8.684 1.00 0.40 C ATOM 500 CG ASP A 46 0.694 -5.381 -9.641 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.434 -5.912 -9.598 1.00 1.40 O ATOM 502 OD2 ASP A 46 0.983 -4.463 -10.437 1.00 1.77 O ATOM 0 H ASP A 46 2.672 -3.604 -8.300 1.00 0.25 H new ATOM 0 HA ASP A 46 0.623 -5.085 -7.045 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.740 -5.703 -9.119 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.646 -6.945 -8.543 1.00 0.40 H new ATOM 507 N SER A 47 1.708 -6.228 -5.166 1.00 0.28 N ATOM 508 CA SER A 47 2.314 -6.899 -4.023 1.00 0.37 C ATOM 509 C SER A 47 2.691 -8.345 -4.341 1.00 0.49 C ATOM 510 O SER A 47 3.307 -9.029 -3.526 1.00 0.68 O ATOM 511 CB SER A 47 1.372 -6.856 -2.825 1.00 0.48 C ATOM 512 OG SER A 47 0.189 -7.596 -3.067 1.00 0.92 O ATOM 0 H SER A 47 0.731 -5.968 -5.031 1.00 0.28 H new ATOM 0 HA SER A 47 3.233 -6.364 -3.782 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.880 -7.256 -1.947 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.115 -5.821 -2.600 1.00 0.48 H new ATOM 0 HG SER A 47 -0.393 -7.550 -2.280 1.00 0.92 H new ATOM 518 N LYS A 48 2.308 -8.809 -5.517 1.00 0.43 N ATOM 519 CA LYS A 48 2.675 -10.127 -5.963 1.00 0.54 C ATOM 520 C LYS A 48 4.119 -10.124 -6.429 1.00 0.67 C ATOM 521 O LYS A 48 4.873 -11.066 -6.188 1.00 0.90 O ATOM 522 CB LYS A 48 1.767 -10.588 -7.102 1.00 0.52 C ATOM 523 CG LYS A 48 0.331 -10.780 -6.684 1.00 0.55 C ATOM 524 CD LYS A 48 -0.413 -9.470 -6.502 1.00 1.39 C ATOM 525 CE LYS A 48 -0.551 -8.711 -7.812 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.440 -7.524 -7.684 1.00 2.77 N ATOM 0 H LYS A 48 1.739 -8.283 -6.180 1.00 0.43 H new ATOM 0 HA LYS A 48 2.560 -10.819 -5.129 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.808 -9.856 -7.908 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.149 -11.526 -7.504 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.183 -11.382 -7.433 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.302 -11.341 -5.750 1.00 0.55 H new ATOM 0 HD2 LYS A 48 -1.403 -9.669 -6.091 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.115 -8.850 -5.777 1.00 1.39 H new ATOM 0 HE2 LYS A 48 0.435 -8.390 -8.149 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -0.948 -9.379 -8.577 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -1.137 -6.789 -8.355 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.421 -7.800 -7.893 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -1.385 -7.152 -6.714 1.00 2.77 H new ATOM 540 N HIS A 49 4.490 -9.039 -7.088 1.00 0.61 N ATOM 541 CA HIS A 49 5.809 -8.898 -7.674 1.00 0.79 C ATOM 542 C HIS A 49 6.317 -7.470 -7.536 1.00 0.60 C ATOM 543 O HIS A 49 6.426 -6.738 -8.524 1.00 0.62 O ATOM 544 CB HIS A 49 5.775 -9.288 -9.149 1.00 1.05 C ATOM 545 CG HIS A 49 5.646 -10.760 -9.380 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.720 -11.620 -9.353 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.559 -11.528 -9.623 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.300 -12.851 -9.566 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.992 -12.824 -9.732 1.00 2.03 N ATOM 0 H HIS A 49 3.883 -8.231 -7.231 1.00 0.61 H new ATOM 0 HA HIS A 49 6.487 -9.562 -7.139 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.940 -8.779 -9.631 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.686 -8.932 -9.631 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.539 -11.184 -9.714 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.922 -13.733 -9.599 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.400 -13.635 -9.912 1.00 2.03 H new ATOM 558 N LEU A 50 6.591 -7.066 -6.307 1.00 0.50 N ATOM 559 CA LEU A 50 7.202 -5.771 -6.046 1.00 0.37 C ATOM 560 C LEU A 50 8.578 -5.667 -6.682 1.00 0.36 C ATOM 561 O LEU A 50 9.218 -6.672 -7.000 1.00 0.44 O ATOM 562 CB LEU A 50 7.358 -5.530 -4.543 1.00 0.40 C ATOM 563 CG LEU A 50 6.074 -5.405 -3.737 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.045 -4.576 -4.479 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.538 -6.765 -3.365 1.00 1.16 C ATOM 0 H LEU A 50 6.400 -7.618 -5.471 1.00 0.50 H new ATOM 0 HA LEU A 50 6.539 -5.022 -6.480 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.944 -6.349 -4.126 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.939 -4.618 -4.402 1.00 0.40 H new ATOM 0 HG LEU A 50 6.302 -4.881 -2.809 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.137 -4.502 -3.881 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.443 -3.577 -4.658 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.814 -5.051 -5.432 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.620 -6.649 -2.789 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.329 -7.334 -4.271 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.277 -7.296 -2.766 1.00 1.16 H new ATOM 577 N ASP A 51 9.028 -4.437 -6.851 1.00 0.36 N ATOM 578 CA ASP A 51 10.390 -4.163 -7.284 1.00 0.44 C ATOM 579 C ASP A 51 11.337 -4.582 -6.175 1.00 0.37 C ATOM 580 O ASP A 51 10.927 -4.622 -5.017 1.00 0.35 O ATOM 581 CB ASP A 51 10.551 -2.667 -7.554 1.00 0.59 C ATOM 582 CG ASP A 51 11.865 -2.313 -8.222 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.881 -2.175 -7.510 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.883 -2.138 -9.457 1.00 1.28 O ATOM 0 H ASP A 51 8.464 -3.602 -6.693 1.00 0.36 H new ATOM 0 HA ASP A 51 10.612 -4.715 -8.198 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.729 -2.329 -8.185 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.474 -2.125 -6.611 1.00 0.59 H new ATOM 589 N LYS A 52 12.583 -4.889 -6.494 1.00 0.38 N ATOM 590 CA LYS A 52 13.540 -5.256 -5.460 1.00 0.36 C ATOM 591 C LYS A 52 13.754 -4.090 -4.502 1.00 0.30 C ATOM 592 O LYS A 52 14.041 -4.291 -3.326 1.00 0.30 O ATOM 593 CB LYS A 52 14.871 -5.725 -6.060 1.00 0.47 C ATOM 594 CG LYS A 52 15.643 -4.657 -6.824 1.00 1.21 C ATOM 595 CD LYS A 52 16.565 -3.877 -5.899 1.00 2.20 C ATOM 596 CE LYS A 52 17.200 -2.688 -6.601 1.00 2.80 C ATOM 597 NZ LYS A 52 18.201 -2.010 -5.736 1.00 3.23 N ATOM 0 H LYS A 52 12.953 -4.892 -7.444 1.00 0.38 H new ATOM 0 HA LYS A 52 13.126 -6.096 -4.902 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.502 -6.103 -5.256 1.00 0.47 H new ATOM 0 HB3 LYS A 52 14.675 -6.561 -6.731 1.00 0.47 H new ATOM 0 HG2 LYS A 52 16.228 -5.124 -7.616 1.00 1.21 H new ATOM 0 HG3 LYS A 52 14.944 -3.974 -7.306 1.00 1.21 H new ATOM 0 HD2 LYS A 52 16.001 -3.529 -5.034 1.00 2.20 H new ATOM 0 HD3 LYS A 52 17.347 -4.538 -5.525 1.00 2.20 H new ATOM 0 HE2 LYS A 52 17.680 -3.022 -7.521 1.00 2.80 H new ATOM 0 HE3 LYS A 52 16.425 -1.977 -6.887 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 18.613 -1.204 -6.248 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 17.737 -1.669 -4.870 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 18.954 -2.682 -5.484 1.00 3.23 H new ATOM 611 N GLY A 53 13.591 -2.873 -5.011 1.00 0.34 N ATOM 612 CA GLY A 53 13.711 -1.698 -4.175 1.00 0.31 C ATOM 613 C GLY A 53 12.588 -1.619 -3.166 1.00 0.27 C ATOM 614 O GLY A 53 12.801 -1.239 -2.019 1.00 0.25 O ATOM 0 H GLY A 53 13.378 -2.682 -5.990 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.669 -1.717 -3.655 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.705 -0.804 -4.799 1.00 0.31 H new ATOM 618 N THR A 54 11.394 -2.003 -3.594 1.00 0.27 N ATOM 619 CA THR A 54 10.236 -2.011 -2.718 1.00 0.25 C ATOM 620 C THR A 54 10.264 -3.239 -1.827 1.00 0.20 C ATOM 621 O THR A 54 9.972 -3.163 -0.633 1.00 0.17 O ATOM 622 CB THR A 54 8.923 -1.981 -3.524 1.00 0.29 C ATOM 623 OG1 THR A 54 8.938 -0.871 -4.430 1.00 0.36 O ATOM 624 CG2 THR A 54 7.710 -1.879 -2.606 1.00 0.25 C ATOM 0 H THR A 54 11.204 -2.314 -4.547 1.00 0.27 H new ATOM 0 HA THR A 54 10.277 -1.113 -2.101 1.00 0.25 H new ATOM 0 HB THR A 54 8.847 -2.914 -4.083 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.103 -0.856 -4.942 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.800 -1.860 -3.206 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.686 -2.740 -1.938 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.775 -0.964 -2.017 1.00 0.25 H new ATOM 632 N THR A 55 10.635 -4.366 -2.419 1.00 0.22 N ATOM 633 CA THR A 55 10.849 -5.593 -1.671 1.00 0.21 C ATOM 634 C THR A 55 11.853 -5.347 -0.548 1.00 0.19 C ATOM 635 O THR A 55 11.743 -5.909 0.544 1.00 0.19 O ATOM 636 CB THR A 55 11.369 -6.711 -2.596 1.00 0.26 C ATOM 637 OG1 THR A 55 10.414 -6.968 -3.636 1.00 0.30 O ATOM 638 CG2 THR A 55 11.642 -7.983 -1.814 1.00 0.29 C ATOM 0 H THR A 55 10.794 -4.454 -3.423 1.00 0.22 H new ATOM 0 HA THR A 55 9.896 -5.908 -1.245 1.00 0.21 H new ATOM 0 HB THR A 55 12.307 -6.379 -3.041 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.420 -6.226 -4.276 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.008 -8.755 -2.491 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.393 -7.786 -1.049 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.722 -8.323 -1.339 1.00 0.29 H new ATOM 646 N ALA A 56 12.821 -4.488 -0.833 1.00 0.19 N ATOM 647 CA ALA A 56 13.800 -4.073 0.157 1.00 0.20 C ATOM 648 C ALA A 56 13.130 -3.458 1.385 1.00 0.18 C ATOM 649 O ALA A 56 13.370 -3.903 2.504 1.00 0.20 O ATOM 650 CB ALA A 56 14.776 -3.087 -0.460 1.00 0.23 C ATOM 0 H ALA A 56 12.948 -4.062 -1.751 1.00 0.19 H new ATOM 0 HA ALA A 56 14.343 -4.959 0.486 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.506 -2.781 0.289 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.290 -3.560 -1.297 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.233 -2.212 -0.816 1.00 0.23 H new ATOM 656 N LEU A 57 12.276 -2.451 1.172 1.00 0.16 N ATOM 657 CA LEU A 57 11.601 -1.767 2.285 1.00 0.15 C ATOM 658 C LEU A 57 10.796 -2.756 3.095 1.00 0.14 C ATOM 659 O LEU A 57 10.824 -2.751 4.325 1.00 0.16 O ATOM 660 CB LEU A 57 10.642 -0.677 1.805 1.00 0.18 C ATOM 661 CG LEU A 57 11.245 0.488 1.023 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.762 0.523 1.147 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.824 0.401 -0.426 1.00 0.24 C ATOM 0 H LEU A 57 12.036 -2.092 0.248 1.00 0.16 H new ATOM 0 HA LEU A 57 12.388 -1.310 2.885 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.883 -1.147 1.180 1.00 0.18 H new ATOM 0 HB3 LEU A 57 10.130 -0.270 2.677 1.00 0.18 H new ATOM 0 HG LEU A 57 10.868 1.418 1.449 1.00 0.22 H new ATOM 0 HD11 LEU A 57 13.154 1.365 0.577 1.00 0.23 H new ATOM 0 HD12 LEU A 57 13.039 0.634 2.195 1.00 0.23 H new ATOM 0 HD13 LEU A 57 13.180 -0.405 0.757 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.256 1.234 -0.981 1.00 0.24 H new ATOM 0 HD22 LEU A 57 11.175 -0.539 -0.851 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.737 0.446 -0.492 1.00 0.24 H new ATOM 675 N LEU A 58 10.069 -3.595 2.385 1.00 0.12 N ATOM 676 CA LEU A 58 9.249 -4.613 3.011 1.00 0.13 C ATOM 677 C LEU A 58 10.108 -5.523 3.867 1.00 0.15 C ATOM 678 O LEU A 58 9.743 -5.859 4.991 1.00 0.18 O ATOM 679 CB LEU A 58 8.528 -5.419 1.944 1.00 0.15 C ATOM 680 CG LEU A 58 7.768 -4.577 0.916 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.171 -5.471 -0.147 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.678 -3.757 1.587 1.00 0.18 C ATOM 0 H LEU A 58 10.030 -3.591 1.366 1.00 0.12 H new ATOM 0 HA LEU A 58 8.510 -4.132 3.651 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.256 -6.038 1.420 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.826 -6.096 2.431 1.00 0.15 H new ATOM 0 HG LEU A 58 8.472 -3.889 0.447 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.632 -4.863 -0.874 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.967 -6.018 -0.651 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.482 -6.177 0.316 1.00 0.17 H new ATOM 0 HD21 LEU A 58 6.152 -3.167 0.836 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.973 -4.425 2.083 1.00 0.18 H new ATOM 0 HD23 LEU A 58 7.126 -3.090 2.324 1.00 0.18 H new ATOM 694 N GLY A 59 11.259 -5.904 3.332 1.00 0.16 N ATOM 695 CA GLY A 59 12.199 -6.698 4.089 1.00 0.21 C ATOM 696 C GLY A 59 12.684 -5.979 5.336 1.00 0.22 C ATOM 697 O GLY A 59 12.874 -6.600 6.382 1.00 0.26 O ATOM 0 H GLY A 59 11.557 -5.675 2.384 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.730 -7.640 4.374 1.00 0.21 H new ATOM 0 HA3 GLY A 59 13.053 -6.945 3.459 1.00 0.21 H new ATOM 701 N LEU A 60 12.868 -4.663 5.227 1.00 0.20 N ATOM 702 CA LEU A 60 13.298 -3.840 6.358 1.00 0.23 C ATOM 703 C LEU A 60 12.280 -3.921 7.485 1.00 0.22 C ATOM 704 O LEU A 60 12.627 -4.084 8.655 1.00 0.31 O ATOM 705 CB LEU A 60 13.450 -2.371 5.939 1.00 0.24 C ATOM 706 CG LEU A 60 14.309 -2.116 4.701 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.574 -0.630 4.531 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.607 -2.895 4.793 1.00 0.34 C ATOM 0 H LEU A 60 12.725 -4.142 4.362 1.00 0.20 H new ATOM 0 HA LEU A 60 14.261 -4.220 6.698 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.457 -1.960 5.759 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.878 -1.817 6.775 1.00 0.24 H new ATOM 0 HG LEU A 60 13.766 -2.461 3.821 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.187 -0.469 3.644 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.627 -0.102 4.418 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.098 -0.251 5.408 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.209 -2.704 3.905 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.158 -2.581 5.679 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.388 -3.961 4.861 1.00 0.34 H new ATOM 720 N LEU A 61 11.021 -3.816 7.106 1.00 0.19 N ATOM 721 CA LEU A 61 9.915 -3.796 8.059 1.00 0.23 C ATOM 722 C LEU A 61 9.434 -5.208 8.390 1.00 0.27 C ATOM 723 O LEU A 61 8.478 -5.382 9.149 1.00 0.36 O ATOM 724 CB LEU A 61 8.768 -2.975 7.483 1.00 0.24 C ATOM 725 CG LEU A 61 9.131 -1.535 7.129 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.390 -1.105 5.885 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.802 -0.598 8.277 1.00 0.27 C ATOM 0 H LEU A 61 10.730 -3.742 6.131 1.00 0.19 H new ATOM 0 HA LEU A 61 10.268 -3.342 8.985 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.397 -3.473 6.587 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.950 -2.963 8.203 1.00 0.24 H new ATOM 0 HG LEU A 61 10.204 -1.488 6.942 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.656 -0.076 5.641 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.663 -1.757 5.055 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.316 -1.171 6.060 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.069 0.422 8.002 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.735 -0.648 8.493 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.365 -0.895 9.162 1.00 0.27 H new ATOM 739 N ASN A 62 10.093 -6.200 7.794 1.00 0.24 N ATOM 740 CA ASN A 62 9.832 -7.616 8.073 1.00 0.30 C ATOM 741 C ASN A 62 8.493 -8.057 7.500 1.00 0.28 C ATOM 742 O ASN A 62 7.869 -8.999 7.996 1.00 0.34 O ATOM 743 CB ASN A 62 9.876 -7.907 9.574 1.00 0.41 C ATOM 744 CG ASN A 62 11.247 -7.694 10.183 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.270 -7.843 9.515 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.275 -7.348 11.459 1.00 1.87 N ATOM 0 H ASN A 62 10.826 -6.047 7.101 1.00 0.24 H new ATOM 0 HA ASN A 62 10.623 -8.186 7.586 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.156 -7.266 10.083 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.565 -8.937 9.747 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.169 -7.194 11.926 1.00 1.87 H new ATOM 0 HD22 ASN A 62 10.403 -7.235 11.976 1.00 1.87 H new ATOM 753 N ILE A 63 8.061 -7.378 6.452 1.00 0.23 N ATOM 754 CA ILE A 63 6.817 -7.706 5.789 1.00 0.24 C ATOM 755 C ILE A 63 7.004 -8.912 4.886 1.00 0.24 C ATOM 756 O ILE A 63 8.045 -9.069 4.244 1.00 0.23 O ATOM 757 CB ILE A 63 6.305 -6.508 4.970 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.066 -5.328 5.904 1.00 0.24 C ATOM 759 CG2 ILE A 63 5.027 -6.862 4.215 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.996 -4.011 5.186 1.00 0.22 C ATOM 0 H ILE A 63 8.561 -6.589 6.041 1.00 0.23 H new ATOM 0 HA ILE A 63 6.076 -7.946 6.552 1.00 0.24 H new ATOM 0 HB ILE A 63 7.058 -6.239 4.229 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.136 -5.487 6.450 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.866 -5.290 6.643 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.689 -5.996 3.646 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.224 -7.690 3.534 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.253 -7.153 4.926 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.824 -3.212 5.907 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.935 -3.832 4.663 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.178 -4.032 4.466 1.00 0.22 H new ATOM 772 N LYS A 64 6.009 -9.774 4.871 1.00 0.29 N ATOM 773 CA LYS A 64 6.049 -10.973 4.062 1.00 0.31 C ATOM 774 C LYS A 64 5.434 -10.696 2.699 1.00 0.29 C ATOM 775 O LYS A 64 4.252 -10.380 2.594 1.00 0.31 O ATOM 776 CB LYS A 64 5.296 -12.110 4.764 1.00 0.41 C ATOM 777 CG LYS A 64 5.954 -12.600 6.050 1.00 0.87 C ATOM 778 CD LYS A 64 5.859 -11.584 7.180 1.00 0.85 C ATOM 779 CE LYS A 64 6.586 -12.065 8.424 1.00 1.65 C ATOM 780 NZ LYS A 64 6.633 -11.021 9.482 1.00 2.22 N ATOM 0 H LYS A 64 5.154 -9.664 5.416 1.00 0.29 H new ATOM 0 HA LYS A 64 7.087 -11.276 3.926 1.00 0.31 H new ATOM 0 HB2 LYS A 64 4.285 -11.773 4.993 1.00 0.41 H new ATOM 0 HB3 LYS A 64 5.204 -12.949 4.074 1.00 0.41 H new ATOM 0 HG2 LYS A 64 5.482 -13.531 6.363 1.00 0.87 H new ATOM 0 HG3 LYS A 64 7.003 -12.824 5.855 1.00 0.87 H new ATOM 0 HD2 LYS A 64 6.283 -10.635 6.854 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.811 -11.400 7.418 1.00 0.85 H new ATOM 0 HE2 LYS A 64 6.089 -12.953 8.813 1.00 1.65 H new ATOM 0 HE3 LYS A 64 7.602 -12.359 8.159 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 7.181 -11.373 10.293 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 7.085 -10.164 9.104 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 5.666 -10.795 9.790 1.00 2.22 H new ATOM 794 N ILE A 65 6.244 -10.840 1.660 1.00 0.26 N ATOM 795 CA ILE A 65 5.820 -10.526 0.304 1.00 0.25 C ATOM 796 C ILE A 65 4.853 -11.590 -0.205 1.00 0.29 C ATOM 797 O ILE A 65 3.881 -11.287 -0.898 1.00 0.27 O ATOM 798 CB ILE A 65 7.029 -10.400 -0.668 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.826 -9.113 -0.420 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.566 -10.421 -2.115 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.475 -9.016 0.945 1.00 0.24 C ATOM 0 H ILE A 65 7.205 -11.175 1.732 1.00 0.26 H new ATOM 0 HA ILE A 65 5.316 -9.560 0.335 1.00 0.25 H new ATOM 0 HB ILE A 65 7.676 -11.256 -0.477 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.602 -9.031 -1.181 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.160 -8.260 -0.551 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.429 -10.332 -2.775 1.00 0.28 H new ATOM 0 HG22 ILE A 65 6.050 -11.359 -2.318 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.886 -9.587 -2.292 1.00 0.28 H new ATOM 0 HD11 ILE A 65 9.015 -8.072 1.025 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.707 -9.061 1.717 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.171 -9.844 1.077 1.00 0.24 H new ATOM 813 N GLY A 66 5.109 -12.836 0.170 1.00 0.38 N ATOM 814 CA GLY A 66 4.251 -13.927 -0.249 1.00 0.46 C ATOM 815 C GLY A 66 2.922 -13.925 0.479 1.00 0.49 C ATOM 816 O GLY A 66 1.952 -14.536 0.025 1.00 0.57 O ATOM 0 H GLY A 66 5.896 -13.111 0.757 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.075 -13.856 -1.322 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.759 -14.875 -0.071 1.00 0.46 H new ATOM 820 N ASP A 67 2.877 -13.237 1.613 1.00 0.47 N ATOM 821 CA ASP A 67 1.649 -13.121 2.393 1.00 0.52 C ATOM 822 C ASP A 67 0.796 -11.971 1.870 1.00 0.45 C ATOM 823 O ASP A 67 -0.397 -11.887 2.153 1.00 0.53 O ATOM 824 CB ASP A 67 1.975 -12.903 3.874 1.00 0.64 C ATOM 825 CG ASP A 67 0.737 -12.749 4.737 1.00 0.75 C ATOM 826 OD1 ASP A 67 0.140 -13.777 5.123 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.358 -11.597 5.041 1.00 0.85 O ATOM 0 H ASP A 67 3.678 -12.750 2.015 1.00 0.47 H new ATOM 0 HA ASP A 67 1.087 -14.049 2.292 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.563 -13.745 4.239 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.596 -12.013 3.977 1.00 0.64 H new ATOM 832 N LEU A 68 1.419 -11.095 1.091 1.00 0.36 N ATOM 833 CA LEU A 68 0.739 -9.931 0.539 1.00 0.32 C ATOM 834 C LEU A 68 -0.374 -10.339 -0.415 1.00 0.35 C ATOM 835 O LEU A 68 -0.329 -11.411 -1.024 1.00 0.46 O ATOM 836 CB LEU A 68 1.733 -9.032 -0.183 1.00 0.26 C ATOM 837 CG LEU A 68 2.831 -8.448 0.699 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.782 -7.591 -0.116 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.217 -7.642 1.827 1.00 0.35 C ATOM 0 H LEU A 68 2.401 -11.170 0.826 1.00 0.36 H new ATOM 0 HA LEU A 68 0.293 -9.383 1.369 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.198 -9.602 -0.987 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.187 -8.212 -0.649 1.00 0.26 H new ATOM 0 HG LEU A 68 3.405 -9.270 1.127 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.556 -7.186 0.536 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.244 -8.199 -0.894 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.230 -6.772 -0.576 1.00 0.27 H new ATOM 0 HD21 LEU A 68 3.009 -7.229 2.452 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.621 -6.829 1.411 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.579 -8.288 2.430 1.00 0.35 H new ATOM 851 N LYS A 69 -1.363 -9.466 -0.550 1.00 0.33 N ATOM 852 CA LYS A 69 -2.576 -9.792 -1.285 1.00 0.40 C ATOM 853 C LYS A 69 -2.677 -9.037 -2.614 1.00 0.35 C ATOM 854 O LYS A 69 -2.367 -9.582 -3.670 1.00 0.62 O ATOM 855 CB LYS A 69 -3.817 -9.494 -0.436 1.00 0.48 C ATOM 856 CG LYS A 69 -4.015 -10.419 0.758 1.00 0.69 C ATOM 857 CD LYS A 69 -3.024 -10.135 1.876 1.00 1.45 C ATOM 858 CE LYS A 69 -3.254 -11.043 3.069 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.259 -10.806 4.150 1.00 2.01 N ATOM 0 H LYS A 69 -1.348 -8.524 -0.159 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.527 -10.858 -1.509 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.754 -8.467 -0.075 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.699 -9.554 -1.074 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.030 -10.307 1.138 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.908 -11.454 0.435 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.008 -10.270 1.506 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.114 -9.094 2.187 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.259 -10.881 3.459 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.200 -12.083 2.748 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.583 -11.263 5.026 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -1.340 -11.205 3.870 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -2.158 -9.783 4.310 1.00 2.01 H new ATOM 873 N ASP A 70 -3.104 -7.782 -2.551 1.00 0.22 N ATOM 874 CA ASP A 70 -3.445 -7.026 -3.758 1.00 0.18 C ATOM 875 C ASP A 70 -2.318 -6.105 -4.208 1.00 0.15 C ATOM 876 O ASP A 70 -1.458 -6.491 -5.008 1.00 0.21 O ATOM 877 CB ASP A 70 -4.718 -6.213 -3.523 1.00 0.23 C ATOM 878 CG ASP A 70 -5.964 -7.073 -3.513 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.322 -7.592 -2.436 1.00 1.07 O ATOM 880 OD2 ASP A 70 -6.592 -7.237 -4.580 1.00 1.09 O ATOM 0 H ASP A 70 -3.224 -7.264 -1.681 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.608 -7.751 -4.556 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.638 -5.685 -2.573 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.810 -5.456 -4.301 1.00 0.23 H new ATOM 885 N LEU A 71 -2.344 -4.875 -3.715 1.00 0.14 N ATOM 886 CA LEU A 71 -1.313 -3.899 -4.032 1.00 0.13 C ATOM 887 C LEU A 71 -0.616 -3.416 -2.773 1.00 0.13 C ATOM 888 O LEU A 71 -1.090 -3.633 -1.655 1.00 0.15 O ATOM 889 CB LEU A 71 -1.892 -2.664 -4.731 1.00 0.12 C ATOM 890 CG LEU A 71 -2.357 -2.806 -6.185 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.563 -3.865 -6.928 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.853 -3.077 -6.254 1.00 0.12 C ATOM 0 H LEU A 71 -3.072 -4.529 -3.091 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.611 -4.406 -4.694 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.741 -2.316 -4.143 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.137 -1.878 -4.698 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.167 -1.857 -6.686 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.922 -3.936 -7.955 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.507 -3.593 -6.931 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.688 -4.828 -6.433 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.158 -3.174 -7.296 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.080 -4.001 -5.722 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.394 -2.251 -5.793 1.00 0.12 H new ATOM 904 N VAL A 72 0.508 -2.756 -2.988 1.00 0.14 N ATOM 905 CA VAL A 72 1.175 -1.984 -1.958 1.00 0.14 C ATOM 906 C VAL A 72 1.190 -0.540 -2.436 1.00 0.14 C ATOM 907 O VAL A 72 0.834 -0.273 -3.581 1.00 0.16 O ATOM 908 CB VAL A 72 2.627 -2.469 -1.655 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.774 -3.963 -1.881 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.669 -1.681 -2.437 1.00 0.21 C ATOM 0 H VAL A 72 0.986 -2.741 -3.889 1.00 0.14 H new ATOM 0 HA VAL A 72 0.633 -2.104 -1.020 1.00 0.14 H new ATOM 0 HB VAL A 72 2.811 -2.277 -0.598 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.798 -4.265 -1.660 1.00 0.25 H new ATOM 0 HG12 VAL A 72 2.088 -4.499 -1.225 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.542 -4.198 -2.920 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.664 -2.053 -2.194 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.488 -1.799 -3.505 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.602 -0.626 -2.172 1.00 0.21 H new ATOM 920 N GLY A 73 1.589 0.383 -1.597 1.00 0.15 N ATOM 921 CA GLY A 73 1.592 1.767 -2.006 1.00 0.18 C ATOM 922 C GLY A 73 2.797 2.508 -1.491 1.00 0.22 C ATOM 923 O GLY A 73 3.012 2.571 -0.286 1.00 0.37 O ATOM 0 H GLY A 73 1.910 0.208 -0.645 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.571 1.823 -3.094 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.686 2.253 -1.644 1.00 0.18 H new ATOM 927 N LEU A 74 3.600 3.058 -2.393 1.00 0.15 N ATOM 928 CA LEU A 74 4.765 3.811 -1.967 1.00 0.15 C ATOM 929 C LEU A 74 4.412 5.283 -1.819 1.00 0.14 C ATOM 930 O LEU A 74 3.634 5.832 -2.610 1.00 0.16 O ATOM 931 CB LEU A 74 5.989 3.591 -2.900 1.00 0.20 C ATOM 932 CG LEU A 74 6.050 4.338 -4.257 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.762 4.177 -5.051 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.418 5.815 -4.072 1.00 0.29 C ATOM 0 H LEU A 74 3.468 2.998 -3.403 1.00 0.15 H new ATOM 0 HA LEU A 74 5.069 3.434 -0.990 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.883 3.860 -2.337 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.054 2.523 -3.110 1.00 0.20 H new ATOM 0 HG LEU A 74 6.846 3.875 -4.841 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.847 4.716 -5.995 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.588 3.120 -5.251 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.928 4.580 -4.477 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.451 6.306 -5.044 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.670 6.301 -3.445 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.395 5.889 -3.594 1.00 0.29 H new ATOM 946 N ASN A 75 4.957 5.886 -0.770 1.00 0.18 N ATOM 947 CA ASN A 75 4.796 7.311 -0.491 1.00 0.20 C ATOM 948 C ASN A 75 3.323 7.701 -0.530 1.00 0.22 C ATOM 949 O ASN A 75 2.920 8.659 -1.192 1.00 0.28 O ATOM 950 CB ASN A 75 5.611 8.122 -1.489 1.00 0.25 C ATOM 951 CG ASN A 75 6.027 9.467 -0.943 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.357 10.479 -1.152 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.133 9.483 -0.217 1.00 0.92 N ATOM 0 H ASN A 75 5.529 5.397 -0.081 1.00 0.18 H new ATOM 0 HA ASN A 75 5.165 7.526 0.512 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.500 7.558 -1.770 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.026 8.268 -2.397 1.00 0.25 H new ATOM 0 HD21 ASN A 75 7.460 10.357 0.194 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.658 8.621 -0.069 1.00 0.92 H new ATOM 960 N CYS A 76 2.530 6.930 0.184 1.00 0.24 N ATOM 961 CA CYS A 76 1.094 7.066 0.170 1.00 0.28 C ATOM 962 C CYS A 76 0.628 8.000 1.280 1.00 0.33 C ATOM 963 O CYS A 76 1.272 8.114 2.323 1.00 0.39 O ATOM 964 CB CYS A 76 0.469 5.683 0.333 1.00 0.33 C ATOM 965 SG CYS A 76 -1.272 5.580 -0.173 1.00 1.12 S ATOM 0 H CYS A 76 2.869 6.186 0.794 1.00 0.24 H new ATOM 0 HA CYS A 76 0.779 7.501 -0.779 1.00 0.28 H new ATOM 0 HB2 CYS A 76 1.047 4.966 -0.250 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.549 5.383 1.378 1.00 0.33 H new ATOM 970 N SER A 77 -0.481 8.672 1.037 1.00 0.35 N ATOM 971 CA SER A 77 -1.047 9.604 1.999 1.00 0.39 C ATOM 972 C SER A 77 -2.336 9.030 2.588 1.00 0.38 C ATOM 973 O SER A 77 -3.269 8.712 1.849 1.00 0.37 O ATOM 974 CB SER A 77 -1.325 10.948 1.318 1.00 0.43 C ATOM 975 OG SER A 77 -1.679 11.949 2.258 1.00 1.26 O ATOM 0 H SER A 77 -1.015 8.589 0.172 1.00 0.35 H new ATOM 0 HA SER A 77 -0.334 9.760 2.808 1.00 0.39 H new ATOM 0 HB2 SER A 77 -0.441 11.265 0.764 1.00 0.43 H new ATOM 0 HB3 SER A 77 -2.130 10.829 0.593 1.00 0.43 H new ATOM 0 HG SER A 77 -1.848 12.793 1.789 1.00 1.26 H new ATOM 981 N PRO A 78 -2.397 8.855 3.918 1.00 0.44 N ATOM 982 CA PRO A 78 -3.591 8.337 4.590 1.00 0.46 C ATOM 983 C PRO A 78 -4.749 9.327 4.568 1.00 0.47 C ATOM 984 O PRO A 78 -4.617 10.470 5.011 1.00 0.54 O ATOM 985 CB PRO A 78 -3.132 8.088 6.036 1.00 0.56 C ATOM 986 CG PRO A 78 -1.644 8.211 6.017 1.00 0.61 C ATOM 987 CD PRO A 78 -1.313 9.125 4.872 1.00 0.56 C ATOM 0 HA PRO A 78 -3.967 7.443 4.093 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.576 8.814 6.718 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.438 7.100 6.379 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.275 8.618 6.959 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.175 7.236 5.885 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.296 10.170 5.180 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.335 8.903 4.446 1.00 0.56 H new ATOM 995 N LEU A 79 -5.881 8.883 4.046 1.00 0.44 N ATOM 996 CA LEU A 79 -7.078 9.700 3.990 1.00 0.49 C ATOM 997 C LEU A 79 -8.050 9.263 5.079 1.00 0.57 C ATOM 998 O LEU A 79 -8.924 8.425 4.847 1.00 0.60 O ATOM 999 CB LEU A 79 -7.748 9.544 2.623 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.814 9.630 1.412 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.591 9.394 0.134 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.100 10.970 1.357 1.00 0.86 C ATOM 0 H LEU A 79 -5.994 7.949 3.651 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.804 10.744 4.143 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.259 8.582 2.597 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.513 10.314 2.524 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.057 8.853 1.516 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.916 9.458 -0.719 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.047 8.404 0.163 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.370 10.150 0.037 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.445 10.998 0.486 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.835 11.771 1.284 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.506 11.103 2.261 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.560 12.236 -6.087 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.884 11.056 -6.600 1.00 0.45 C ATOM 1145 C ALA A 91 -3.883 9.914 -6.770 1.00 0.39 C ATOM 1146 O ALA A 91 -5.089 10.148 -6.888 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.738 10.655 -5.676 1.00 0.45 C ATOM 0 HA ALA A 91 -2.459 11.285 -7.577 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.242 9.770 -6.074 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.021 11.473 -5.609 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.131 10.435 -4.683 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.391 8.689 -6.796 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.232 7.533 -6.982 1.00 0.26 C ATOM 1155 C GLN A 92 -4.827 7.110 -5.643 1.00 0.22 C ATOM 1156 O GLN A 92 -4.131 7.077 -4.631 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.394 6.420 -7.600 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.686 5.063 -7.028 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.476 4.184 -7.067 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -2.197 3.509 -8.054 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.741 4.204 -5.979 1.00 0.78 N ATOM 0 H GLN A 92 -2.400 8.473 -6.689 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.060 7.762 -7.652 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.570 6.398 -8.675 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.338 6.647 -7.454 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -4.030 5.166 -5.999 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.495 4.596 -7.589 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -2.019 4.783 -5.187 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -0.892 3.640 -5.926 1.00 0.78 H new ATOM 1170 N THR A 93 -6.105 6.790 -5.630 1.00 0.18 N ATOM 1171 CA THR A 93 -6.776 6.491 -4.387 1.00 0.17 C ATOM 1172 C THR A 93 -7.130 5.010 -4.293 1.00 0.17 C ATOM 1173 O THR A 93 -7.839 4.466 -5.140 1.00 0.21 O ATOM 1174 CB THR A 93 -8.040 7.347 -4.241 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.902 8.537 -5.028 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.246 7.736 -2.790 1.00 0.29 C ATOM 0 H THR A 93 -6.694 6.731 -6.461 1.00 0.18 H new ATOM 0 HA THR A 93 -6.092 6.729 -3.573 1.00 0.17 H new ATOM 0 HB THR A 93 -8.898 6.769 -4.583 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.710 9.085 -4.937 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.147 8.343 -2.700 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.353 6.836 -2.184 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.386 8.308 -2.441 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.617 4.367 -3.260 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.865 2.953 -3.023 1.00 0.16 C ATOM 1186 C VAL A 94 -7.243 2.705 -1.571 1.00 0.19 C ATOM 1187 O VAL A 94 -7.030 3.547 -0.701 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.639 2.083 -3.360 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.546 1.804 -4.851 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.375 2.753 -2.870 1.00 0.18 C ATOM 0 H VAL A 94 -6.018 4.807 -2.562 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.688 2.673 -3.680 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.757 1.126 -2.851 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.670 1.188 -5.052 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.442 1.278 -5.179 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.459 2.746 -5.393 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.515 2.129 -3.113 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.267 3.724 -3.353 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.430 2.889 -1.790 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.795 1.539 -1.325 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.186 1.132 0.011 1.00 0.24 C ATOM 1202 C CYS A 95 -7.232 0.056 0.504 1.00 0.20 C ATOM 1203 O CYS A 95 -7.240 -1.066 0.002 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.624 0.608 0.005 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.264 0.156 1.650 1.00 0.71 S ATOM 0 H CYS A 95 -7.987 0.843 -2.045 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.139 1.990 0.681 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.274 1.368 -0.428 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.677 -0.265 -0.645 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.486 -0.273 1.537 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.397 0.412 1.461 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.370 -0.490 1.960 1.00 0.21 C ATOM 1212 C CYS A 96 -5.747 -0.999 3.340 1.00 0.22 C ATOM 1213 O CYS A 96 -6.490 -0.347 4.073 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.029 0.239 1.991 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.631 1.093 0.428 1.00 0.61 S ATOM 0 H CYS A 96 -6.408 1.326 1.913 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.284 -1.351 1.298 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.039 0.967 2.802 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.239 -0.478 2.216 1.00 0.27 H new ATOM 1220 N THR A 97 -5.243 -2.178 3.686 1.00 0.20 N ATOM 1221 CA THR A 97 -5.623 -2.830 4.926 1.00 0.24 C ATOM 1222 C THR A 97 -4.743 -2.352 6.077 1.00 0.25 C ATOM 1223 O THR A 97 -5.175 -2.331 7.229 1.00 0.32 O ATOM 1224 CB THR A 97 -5.546 -4.370 4.791 1.00 0.29 C ATOM 1225 OG1 THR A 97 -6.066 -5.009 5.966 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.114 -4.831 4.556 1.00 0.28 C ATOM 0 H THR A 97 -4.571 -2.699 3.123 1.00 0.20 H new ATOM 0 HA THR A 97 -6.656 -2.560 5.144 1.00 0.24 H new ATOM 0 HB THR A 97 -6.151 -4.653 3.930 1.00 0.29 H new ATOM 0 HG1 THR A 97 -6.010 -5.982 5.861 1.00 0.38 H new ATOM 0 HG21 THR A 97 -4.092 -5.917 4.465 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.733 -4.382 3.639 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.491 -4.524 5.396 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.518 -1.952 5.752 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.566 -1.471 6.753 1.00 0.24 C ATOM 1236 C ASN A 98 -1.604 -0.482 6.112 1.00 0.21 C ATOM 1237 O ASN A 98 -1.550 -0.374 4.884 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.763 -2.624 7.380 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.613 -3.613 8.156 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.022 -4.648 7.626 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.888 -3.304 9.413 1.00 0.63 N ATOM 0 H ASN A 98 -3.157 -1.951 4.798 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.137 -0.986 7.545 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.233 -3.156 6.590 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -1.008 -2.208 8.046 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.457 -3.932 9.980 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.530 -2.437 9.815 1.00 0.63 H new ATOM 1248 N THR A 99 -0.842 0.222 6.936 1.00 0.23 N ATOM 1249 CA THR A 99 0.109 1.207 6.446 1.00 0.23 C ATOM 1250 C THR A 99 1.410 1.145 7.240 1.00 0.22 C ATOM 1251 O THR A 99 1.402 0.859 8.442 1.00 0.26 O ATOM 1252 CB THR A 99 -0.483 2.634 6.524 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.468 3.601 6.058 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.914 2.977 7.943 1.00 0.42 C ATOM 0 H THR A 99 -0.865 0.128 7.951 1.00 0.23 H new ATOM 0 HA THR A 99 0.320 0.972 5.403 1.00 0.23 H new ATOM 0 HB THR A 99 -1.363 2.660 5.881 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.608 3.485 5.095 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.326 3.986 7.964 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.673 2.268 8.274 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.052 2.923 8.608 1.00 0.42 H new ATOM 1262 N TYR A 100 2.529 1.370 6.562 1.00 0.24 N ATOM 1263 CA TYR A 100 3.822 1.427 7.233 1.00 0.29 C ATOM 1264 C TYR A 100 4.614 2.633 6.742 1.00 0.26 C ATOM 1265 O TYR A 100 4.403 3.113 5.623 1.00 0.25 O ATOM 1266 CB TYR A 100 4.639 0.147 6.986 1.00 0.41 C ATOM 1267 CG TYR A 100 3.917 -1.142 7.321 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.115 -1.773 6.376 1.00 0.58 C ATOM 1269 CD2 TYR A 100 4.044 -1.730 8.572 1.00 0.71 C ATOM 1270 CE1 TYR A 100 2.463 -2.952 6.670 1.00 0.61 C ATOM 1271 CE2 TYR A 100 3.391 -2.911 8.872 1.00 0.77 C ATOM 1272 CZ TYR A 100 2.601 -3.516 7.918 1.00 0.47 C ATOM 1273 OH TYR A 100 1.952 -4.695 8.211 1.00 0.62 O ATOM 0 H TYR A 100 2.568 1.515 5.553 1.00 0.24 H new ATOM 0 HA TYR A 100 3.636 1.518 8.303 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.936 0.119 5.938 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.555 0.198 7.575 1.00 0.41 H new ATOM 0 HD1 TYR A 100 3.001 -1.333 5.396 1.00 0.58 H new ATOM 0 HD2 TYR A 100 4.662 -1.258 9.322 1.00 0.71 H new ATOM 0 HE1 TYR A 100 1.846 -3.431 5.924 1.00 0.61 H new ATOM 0 HE2 TYR A 100 3.499 -3.358 9.849 1.00 0.77 H new ATOM 0 HH TYR A 100 2.154 -4.960 9.133 1.00 0.62 H new ATOM 1283 N GLN A 101 5.506 3.135 7.593 1.00 0.28 N ATOM 1284 CA GLN A 101 6.446 4.188 7.207 1.00 0.28 C ATOM 1285 C GLN A 101 5.738 5.479 6.811 1.00 0.30 C ATOM 1286 O GLN A 101 6.226 6.225 5.962 1.00 0.34 O ATOM 1287 CB GLN A 101 7.314 3.699 6.052 1.00 0.25 C ATOM 1288 CG GLN A 101 8.463 2.814 6.482 1.00 0.27 C ATOM 1289 CD GLN A 101 9.613 3.624 7.025 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.681 3.921 8.217 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.524 3.986 6.145 1.00 0.67 N ATOM 0 H GLN A 101 5.599 2.828 8.561 1.00 0.28 H new ATOM 0 HA GLN A 101 7.066 4.411 8.075 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.689 3.150 5.348 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.713 4.562 5.519 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.119 2.114 7.243 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.804 2.221 5.633 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.424 3.715 5.167 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.329 4.537 6.442 1.00 0.67 H new ATOM 1300 N HIS A 102 4.577 5.723 7.416 1.00 0.35 N ATOM 1301 CA HIS A 102 3.782 6.931 7.158 1.00 0.40 C ATOM 1302 C HIS A 102 3.224 6.951 5.735 1.00 0.34 C ATOM 1303 O HIS A 102 2.526 7.888 5.346 1.00 0.38 O ATOM 1304 CB HIS A 102 4.597 8.204 7.417 1.00 0.49 C ATOM 1305 CG HIS A 102 4.886 8.454 8.866 1.00 1.01 C ATOM 1306 ND1 HIS A 102 4.224 9.407 9.612 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.774 7.873 9.706 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.691 9.396 10.847 1.00 2.12 C ATOM 1309 NE2 HIS A 102 5.630 8.476 10.929 1.00 2.09 N ATOM 0 H HIS A 102 4.158 5.092 8.099 1.00 0.35 H new ATOM 0 HA HIS A 102 2.943 6.906 7.853 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.540 8.137 6.875 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.056 9.059 7.011 1.00 0.49 H new ATOM 0 HD2 HIS A 102 6.467 7.082 9.459 1.00 1.41 H new ATOM 0 HE1 HIS A 102 4.359 10.033 11.653 1.00 2.12 H new ATOM 0 HE2 HIS A 102 6.164 8.249 11.768 1.00 2.09 H new ATOM 1318 N GLY A 103 3.542 5.922 4.961 1.00 0.28 N ATOM 1319 CA GLY A 103 2.990 5.797 3.636 1.00 0.25 C ATOM 1320 C GLY A 103 4.000 5.286 2.634 1.00 0.22 C ATOM 1321 O GLY A 103 3.628 4.893 1.534 1.00 0.22 O ATOM 0 H GLY A 103 4.176 5.171 5.233 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.136 5.120 3.664 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.617 6.767 3.308 1.00 0.25 H new ATOM 1325 N LEU A 104 5.280 5.295 3.012 1.00 0.22 N ATOM 1326 CA LEU A 104 6.358 4.841 2.124 1.00 0.22 C ATOM 1327 C LEU A 104 6.061 3.452 1.570 1.00 0.19 C ATOM 1328 O LEU A 104 6.388 3.144 0.428 1.00 0.21 O ATOM 1329 CB LEU A 104 7.701 4.817 2.856 1.00 0.26 C ATOM 1330 CG LEU A 104 8.118 6.136 3.510 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.516 6.033 4.082 1.00 0.36 C ATOM 1332 CD2 LEU A 104 8.037 7.270 2.521 1.00 0.34 C ATOM 0 H LEU A 104 5.598 5.612 3.928 1.00 0.22 H new ATOM 0 HA LEU A 104 6.416 5.550 1.298 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.662 4.046 3.626 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.476 4.522 2.148 1.00 0.26 H new ATOM 0 HG LEU A 104 7.427 6.341 4.327 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.792 6.982 4.542 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.544 5.244 4.833 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.220 5.799 3.283 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.338 8.198 3.007 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.701 7.068 1.681 1.00 0.34 H new ATOM 0 HD23 LEU A 104 7.013 7.365 2.159 1.00 0.34 H new ATOM 1344 N VAL A 105 5.451 2.626 2.402 1.00 0.19 N ATOM 1345 CA VAL A 105 4.988 1.307 1.999 1.00 0.19 C ATOM 1346 C VAL A 105 3.606 1.046 2.581 1.00 0.20 C ATOM 1347 O VAL A 105 3.326 1.377 3.734 1.00 0.41 O ATOM 1348 CB VAL A 105 5.952 0.203 2.460 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.063 -0.010 1.440 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.544 0.558 3.807 1.00 0.69 C ATOM 0 H VAL A 105 5.262 2.850 3.379 1.00 0.19 H new ATOM 0 HA VAL A 105 4.945 1.288 0.910 1.00 0.19 H new ATOM 0 HB VAL A 105 5.389 -0.726 2.551 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.732 -0.796 1.790 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.628 -0.302 0.484 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.625 0.916 1.315 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.226 -0.231 4.124 1.00 0.69 H new ATOM 0 HG22 VAL A 105 7.089 1.499 3.728 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.744 0.663 4.540 1.00 0.69 H new ATOM 1360 N ASN A 106 2.754 0.451 1.781 1.00 0.22 N ATOM 1361 CA ASN A 106 1.368 0.237 2.153 1.00 0.24 C ATOM 1362 C ASN A 106 0.969 -1.175 1.756 1.00 0.23 C ATOM 1363 O ASN A 106 1.617 -1.763 0.903 1.00 0.29 O ATOM 1364 CB ASN A 106 0.503 1.281 1.447 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.364 2.067 2.405 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.019 2.249 3.569 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.483 2.565 1.915 1.00 0.88 N ATOM 0 H ASN A 106 2.997 0.101 0.854 1.00 0.22 H new ATOM 0 HA ASN A 106 1.229 0.345 3.229 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.147 1.969 0.898 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.132 0.784 0.713 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.096 3.123 2.509 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.735 2.392 0.942 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.062 -1.735 2.372 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.425 -3.124 2.086 1.00 0.21 C ATOM 1376 C VAL A 107 -1.920 -3.321 1.905 1.00 0.20 C ATOM 1377 O VAL A 107 -2.737 -2.605 2.490 1.00 0.21 O ATOM 1378 CB VAL A 107 0.054 -4.092 3.186 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.563 -4.275 3.134 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.374 -3.601 4.556 1.00 0.27 C ATOM 0 H VAL A 107 -0.653 -1.266 3.058 1.00 0.20 H new ATOM 0 HA VAL A 107 0.081 -3.351 1.148 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.411 -5.061 3.005 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.873 -4.963 3.921 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.847 -4.682 2.164 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.052 -3.312 3.280 1.00 0.30 H new ATOM 0 HG21 VAL A 107 -0.026 -4.299 5.318 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.057 -2.617 4.741 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.461 -3.534 4.595 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.256 -4.320 1.091 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.637 -4.697 0.877 1.00 0.20 C ATOM 1392 C GLY A 108 -4.442 -3.578 0.269 1.00 0.15 C ATOM 1393 O GLY A 108 -5.518 -3.243 0.760 1.00 0.16 O ATOM 0 H GLY A 108 -1.581 -4.881 0.570 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.677 -5.569 0.224 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.084 -4.990 1.827 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.927 -3.005 -0.804 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.567 -1.860 -1.424 1.00 0.13 C ATOM 1399 C CYS A 109 -5.430 -2.299 -2.591 1.00 0.13 C ATOM 1400 O CYS A 109 -4.973 -3.014 -3.474 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.517 -0.852 -1.898 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.444 -0.217 -0.567 1.00 0.43 S ATOM 0 H CYS A 109 -3.070 -3.313 -1.263 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.204 -1.381 -0.680 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.895 -1.322 -2.659 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -4.023 -0.012 -2.374 1.00 0.16 H new ATOM 1407 N THR A 110 -6.688 -1.902 -2.559 1.00 0.16 N ATOM 1408 CA THR A 110 -7.602 -2.156 -3.654 1.00 0.19 C ATOM 1409 C THR A 110 -8.112 -0.835 -4.217 1.00 0.20 C ATOM 1410 O THR A 110 -8.390 0.092 -3.461 1.00 0.21 O ATOM 1411 CB THR A 110 -8.793 -3.019 -3.202 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.345 -2.496 -1.984 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.368 -4.462 -2.991 1.00 0.30 C ATOM 0 H THR A 110 -7.103 -1.396 -1.776 1.00 0.16 H new ATOM 0 HA THR A 110 -7.060 -2.702 -4.426 1.00 0.19 H new ATOM 0 HB THR A 110 -9.550 -2.991 -3.986 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.103 -3.050 -1.704 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.228 -5.051 -2.672 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.977 -4.866 -3.925 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.594 -4.505 -2.225 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.219 -0.717 -5.544 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.624 0.532 -6.204 1.00 0.25 C ATOM 1423 C PRO A 111 -10.059 0.922 -5.859 1.00 0.28 C ATOM 1424 O PRO A 111 -11.016 0.295 -6.317 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.473 0.199 -7.696 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.557 -0.977 -7.720 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.960 -1.777 -6.525 1.00 0.32 C ATOM 0 HA PRO A 111 -8.026 1.388 -5.891 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.435 -0.037 -8.150 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.056 1.039 -8.251 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.669 -1.551 -8.640 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.513 -0.670 -7.661 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.844 -2.385 -6.716 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -7.171 -2.455 -6.199 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.191 1.974 -5.057 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.489 2.407 -4.562 1.00 0.36 C ATOM 1437 C ILE A 112 -12.075 3.495 -5.448 1.00 0.52 C ATOM 1438 O ILE A 112 -11.393 4.453 -5.821 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.412 2.917 -3.095 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.778 3.431 -2.623 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.364 4.008 -2.954 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.789 3.933 -1.191 1.00 0.59 C ATOM 0 H ILE A 112 -9.409 2.544 -4.736 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.140 1.533 -4.586 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.122 2.076 -2.465 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.098 4.238 -3.282 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.510 2.629 -2.721 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.330 4.348 -1.919 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.388 3.614 -3.239 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.621 4.845 -3.603 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.790 4.279 -0.934 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.501 3.124 -0.520 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.083 4.757 -1.089 1.00 0.59 H new