USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=19 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 44 THR OG1 : rot -130:sc= 1.2 USER MOD Set 1.2: A 92 GLN : amide:sc= 0.214 K(o=1.4,f=-2.4) USER MOD Set 2.1: A 69 LYS NZ :NH3+ -179:sc= 0.313 (180deg=0) USER MOD Set 2.2: A 97 THR OG1 : rot -110:sc= 0.294 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot -10:sc= -4.95! USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 43 LYS NZ :NH3+ -170:sc= -0.0228 (180deg=-0.181) USER MOD Single : A 47 SER OG : rot -63:sc= 1.2 USER MOD Single : A 48 LYS NZ :NH3+ 164:sc= -0.0311 (180deg=-0.289) USER MOD Single : A 49 HIS : no HD1:sc=-0.00938 X(o=-0.0094,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 166:sc= -0.0582 (180deg=-0.387) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 71:sc= -0.206 USER MOD Single : A 62 ASN : amide:sc= -0.31 K(o=-0.31,f=-1.3) USER MOD Single : A 64 LYS NZ :NH3+ 146:sc= 1.23 (180deg=1.14) USER MOD Single : A 75 ASN : amide:sc= -1.55 K(o=-1.5,f=-0.13) 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 98 ASN : amide:sc= -0.664 K(o=-0.66,f=-4.3!) USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.65! C(o=-3.6!,f=-2.1!) USER MOD Single : A 102 HIS : no HE2:sc= -0.913 K(o=-0.91,f=-1.9) USER MOD Single : A 106 ASN : amide:sc= -2.64! C(o=-2.6!,f=-6.4!) USER MOD Single : A 110 THR OG1 : rot 33:sc= 0.0435 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -9.082 5.758 3.432 1.00 0.59 N ATOM 374 CA VAL A 38 -8.506 5.631 2.105 1.00 0.45 C ATOM 375 C VAL A 38 -7.061 6.113 2.112 1.00 0.36 C ATOM 376 O VAL A 38 -6.657 6.867 2.992 1.00 0.41 O ATOM 377 CB VAL A 38 -9.343 6.417 1.069 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.730 6.353 -0.320 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.754 5.868 1.037 1.00 0.54 C ATOM 0 HA VAL A 38 -8.518 4.579 1.819 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.358 7.464 1.373 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.349 6.918 -1.017 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.728 6.781 -0.296 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.673 5.314 -0.645 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.344 6.422 0.307 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.728 4.815 0.758 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.207 5.972 2.023 1.00 0.54 H new ATOM 389 N TYR A 39 -6.272 5.643 1.165 1.00 0.31 N ATOM 390 CA TYR A 39 -4.892 6.068 1.052 1.00 0.28 C ATOM 391 C TYR A 39 -4.588 6.459 -0.386 1.00 0.24 C ATOM 392 O TYR A 39 -4.994 5.774 -1.325 1.00 0.28 O ATOM 393 CB TYR A 39 -3.943 4.950 1.489 1.00 0.33 C ATOM 394 CG TYR A 39 -4.254 4.345 2.847 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.154 3.293 2.981 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.655 4.840 3.997 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.442 2.753 4.223 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.939 4.308 5.242 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.819 3.202 5.325 1.00 0.46 C ATOM 400 OH TYR A 39 -5.120 2.741 6.593 1.00 0.52 O ATOM 0 H TYR A 39 -6.565 4.965 0.462 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.743 6.928 1.705 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -3.967 4.158 0.740 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.926 5.342 1.506 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.636 2.891 2.102 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.953 5.657 3.918 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -6.174 1.964 4.306 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -3.498 4.728 6.134 1.00 0.57 H new ATOM 0 HH TYR A 39 -4.552 3.196 7.250 1.00 0.52 H new ATOM 410 N CYS A 40 -3.889 7.562 -0.562 1.00 0.22 N ATOM 411 CA CYS A 40 -3.550 8.024 -1.890 1.00 0.22 C ATOM 412 C CYS A 40 -2.099 7.709 -2.211 1.00 0.22 C ATOM 413 O CYS A 40 -1.188 8.235 -1.581 1.00 0.30 O ATOM 414 CB CYS A 40 -3.793 9.523 -2.012 1.00 0.30 C ATOM 415 SG CYS A 40 -3.577 10.157 -3.702 1.00 0.82 S ATOM 0 H CYS A 40 -3.546 8.152 0.196 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.189 7.504 -2.603 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.805 9.748 -1.675 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.110 10.049 -1.345 1.00 0.30 H new ATOM 0 HG CYS A 40 -3.045 9.234 -4.447 1.00 0.82 H new ATOM 420 N CYS A 41 -1.887 6.850 -3.184 1.00 0.18 N ATOM 421 CA CYS A 41 -0.553 6.474 -3.589 1.00 0.21 C ATOM 422 C CYS A 41 -0.319 6.947 -5.005 1.00 0.22 C ATOM 423 O CYS A 41 -1.099 6.649 -5.906 1.00 0.24 O ATOM 424 CB CYS A 41 -0.392 4.956 -3.500 1.00 0.20 C ATOM 425 SG CYS A 41 -0.904 4.249 -1.898 1.00 0.24 S ATOM 0 H CYS A 41 -2.631 6.395 -3.713 1.00 0.18 H new ATOM 0 HA CYS A 41 0.180 6.937 -2.928 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -0.977 4.492 -4.294 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.652 4.700 -3.682 1.00 0.20 H new ATOM 430 N ASN A 42 0.751 7.714 -5.185 1.00 0.25 N ATOM 431 CA ASN A 42 1.138 8.230 -6.499 1.00 0.30 C ATOM 432 C ASN A 42 1.181 7.101 -7.515 1.00 0.26 C ATOM 433 O ASN A 42 0.841 7.276 -8.682 1.00 0.32 O ATOM 434 CB ASN A 42 2.502 8.916 -6.407 1.00 0.38 C ATOM 435 CG ASN A 42 3.028 9.379 -7.756 1.00 1.21 C ATOM 436 OD1 ASN A 42 3.733 8.643 -8.449 1.00 2.08 O ATOM 437 ND2 ASN A 42 2.696 10.604 -8.134 1.00 1.79 N ATOM 0 H ASN A 42 1.374 7.996 -4.429 1.00 0.25 H new ATOM 0 HA ASN A 42 0.398 8.960 -6.825 1.00 0.30 H new ATOM 0 HB2 ASN A 42 2.426 9.774 -5.739 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.219 8.227 -5.961 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.026 10.969 -9.027 1.00 1.79 H new ATOM 0 HD22 ASN A 42 2.110 11.182 -7.532 1.00 1.79 H new ATOM 444 N LYS A 43 1.579 5.940 -7.031 1.00 0.22 N ATOM 445 CA LYS A 43 1.608 4.716 -7.804 1.00 0.20 C ATOM 446 C LYS A 43 1.493 3.539 -6.856 1.00 0.18 C ATOM 447 O LYS A 43 2.216 3.469 -5.863 1.00 0.27 O ATOM 448 CB LYS A 43 2.915 4.590 -8.602 1.00 0.26 C ATOM 449 CG LYS A 43 2.983 5.453 -9.853 1.00 0.80 C ATOM 450 CD LYS A 43 1.946 5.036 -10.888 1.00 1.17 C ATOM 451 CE LYS A 43 2.159 3.606 -11.364 1.00 1.79 C ATOM 452 NZ LYS A 43 3.492 3.418 -11.995 1.00 2.58 N ATOM 0 H LYS A 43 1.898 5.820 -6.069 1.00 0.22 H new ATOM 0 HA LYS A 43 0.777 4.731 -8.509 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.749 4.852 -7.951 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.050 3.547 -8.889 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.826 6.497 -9.583 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.980 5.383 -10.289 1.00 0.80 H new ATOM 0 HD2 LYS A 43 0.948 5.131 -10.460 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.993 5.713 -11.741 1.00 1.17 H new ATOM 0 HE2 LYS A 43 2.059 2.925 -10.519 1.00 1.79 H new ATOM 0 HE3 LYS A 43 1.380 3.343 -12.079 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 3.531 2.485 -12.453 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 3.647 4.160 -12.707 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 4.232 3.477 -11.267 1.00 2.58 H new ATOM 466 N THR A 44 0.557 2.646 -7.104 1.00 0.15 N ATOM 467 CA THR A 44 0.564 1.390 -6.390 1.00 0.16 C ATOM 468 C THR A 44 1.491 0.399 -7.067 1.00 0.21 C ATOM 469 O THR A 44 1.798 0.522 -8.255 1.00 0.37 O ATOM 470 CB THR A 44 -0.833 0.783 -6.262 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.496 0.810 -7.531 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.637 1.531 -5.212 1.00 0.21 C ATOM 0 H THR A 44 -0.200 2.763 -7.778 1.00 0.15 H new ATOM 0 HA THR A 44 0.925 1.603 -5.384 1.00 0.16 H new ATOM 0 HB THR A 44 -0.744 -0.255 -5.943 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.388 1.202 -7.426 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.630 1.089 -5.131 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.130 1.464 -4.249 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.729 2.578 -5.502 1.00 0.21 H new ATOM 480 N GLU A 45 1.946 -0.565 -6.303 1.00 0.14 N ATOM 481 CA GLU A 45 2.862 -1.569 -6.793 1.00 0.19 C ATOM 482 C GLU A 45 2.237 -2.944 -6.635 1.00 0.16 C ATOM 483 O GLU A 45 1.587 -3.226 -5.625 1.00 0.15 O ATOM 484 CB GLU A 45 4.187 -1.481 -6.031 1.00 0.27 C ATOM 485 CG GLU A 45 5.273 -2.389 -6.582 1.00 0.51 C ATOM 486 CD GLU A 45 5.625 -2.077 -8.018 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.526 -1.243 -8.246 1.00 1.12 O ATOM 488 OE2 GLU A 45 5.009 -2.675 -8.924 1.00 1.07 O ATOM 0 H GLU A 45 1.691 -0.676 -5.322 1.00 0.14 H new ATOM 0 HA GLU A 45 3.064 -1.397 -7.850 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.541 -0.450 -6.055 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.011 -1.733 -4.985 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.167 -2.295 -5.965 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.944 -3.426 -6.510 1.00 0.51 H new ATOM 495 N ASP A 46 2.422 -3.785 -7.640 1.00 0.25 N ATOM 496 CA ASP A 46 1.845 -5.123 -7.638 1.00 0.27 C ATOM 497 C ASP A 46 2.460 -5.962 -6.533 1.00 0.28 C ATOM 498 O ASP A 46 3.632 -6.325 -6.603 1.00 0.34 O ATOM 499 CB ASP A 46 2.054 -5.801 -8.992 1.00 0.40 C ATOM 500 CG ASP A 46 1.570 -7.235 -8.995 1.00 1.08 C ATOM 501 OD1 ASP A 46 0.376 -7.464 -8.713 1.00 1.40 O ATOM 502 OD2 ASP A 46 2.384 -8.138 -9.274 1.00 1.77 O ATOM 0 H ASP A 46 2.970 -3.565 -8.472 1.00 0.25 H new ATOM 0 HA ASP A 46 0.774 -5.034 -7.456 1.00 0.27 H new ATOM 0 HB2 ASP A 46 1.526 -5.240 -9.763 1.00 0.40 H new ATOM 0 HB3 ASP A 46 3.113 -5.776 -9.249 1.00 0.40 H new ATOM 507 N SER A 47 1.661 -6.272 -5.515 1.00 0.28 N ATOM 508 CA SER A 47 2.162 -6.956 -4.326 1.00 0.37 C ATOM 509 C SER A 47 2.554 -8.406 -4.619 1.00 0.49 C ATOM 510 O SER A 47 3.042 -9.119 -3.741 1.00 0.68 O ATOM 511 CB SER A 47 1.125 -6.914 -3.206 1.00 0.48 C ATOM 512 OG SER A 47 0.036 -7.783 -3.466 1.00 0.92 O ATOM 0 H SER A 47 0.664 -6.060 -5.490 1.00 0.28 H new ATOM 0 HA SER A 47 3.060 -6.427 -4.007 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.596 -7.193 -2.263 1.00 0.48 H new ATOM 0 HB3 SER A 47 0.757 -5.895 -3.089 1.00 0.48 H new ATOM 0 HG SER A 47 -0.434 -7.486 -4.273 1.00 0.92 H new ATOM 518 N LYS A 48 2.346 -8.842 -5.848 1.00 0.43 N ATOM 519 CA LYS A 48 2.758 -10.169 -6.244 1.00 0.54 C ATOM 520 C LYS A 48 4.181 -10.126 -6.787 1.00 0.67 C ATOM 521 O LYS A 48 4.920 -11.105 -6.710 1.00 0.90 O ATOM 522 CB LYS A 48 1.799 -10.738 -7.288 1.00 0.52 C ATOM 523 CG LYS A 48 0.359 -10.774 -6.820 1.00 0.55 C ATOM 524 CD LYS A 48 0.181 -11.673 -5.606 1.00 1.39 C ATOM 525 CE LYS A 48 -1.278 -11.771 -5.191 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.118 -12.383 -6.253 1.00 2.77 N ATOM 0 H LYS A 48 1.896 -8.297 -6.583 1.00 0.43 H new ATOM 0 HA LYS A 48 2.734 -10.823 -5.372 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.864 -10.139 -8.196 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.115 -11.748 -7.549 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.031 -9.764 -6.575 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.278 -11.128 -7.631 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.564 -12.669 -5.831 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.771 -11.285 -4.776 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.357 -12.364 -4.280 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.656 -10.776 -4.958 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -3.029 -12.680 -5.847 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.285 -11.687 -7.007 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -1.629 -13.211 -6.648 1.00 2.77 H new ATOM 540 N HIS A 49 4.558 -8.979 -7.337 1.00 0.61 N ATOM 541 CA HIS A 49 5.881 -8.788 -7.904 1.00 0.79 C ATOM 542 C HIS A 49 6.398 -7.386 -7.599 1.00 0.60 C ATOM 543 O HIS A 49 6.581 -6.578 -8.509 1.00 0.62 O ATOM 544 CB HIS A 49 5.843 -8.981 -9.418 1.00 1.05 C ATOM 545 CG HIS A 49 5.627 -10.395 -9.867 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.652 -11.223 -10.269 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.491 -11.120 -9.995 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.156 -12.392 -10.627 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.848 -12.355 -10.469 1.00 2.03 N ATOM 0 H HIS A 49 3.955 -8.159 -7.401 1.00 0.61 H new ATOM 0 HA HIS A 49 6.547 -9.526 -7.456 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.048 -8.359 -9.829 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.781 -8.620 -9.840 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.489 -10.787 -9.766 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.725 -13.236 -10.988 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.205 -13.122 -10.668 1.00 2.03 H new ATOM 558 N LEU A 50 6.605 -7.090 -6.322 1.00 0.50 N ATOM 559 CA LEU A 50 7.138 -5.805 -5.918 1.00 0.37 C ATOM 560 C LEU A 50 8.515 -5.564 -6.504 1.00 0.36 C ATOM 561 O LEU A 50 9.283 -6.500 -6.742 1.00 0.44 O ATOM 562 CB LEU A 50 7.254 -5.715 -4.399 1.00 0.40 C ATOM 563 CG LEU A 50 5.948 -5.664 -3.611 1.00 0.45 C ATOM 564 CD1 LEU A 50 4.972 -4.699 -4.249 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.337 -7.037 -3.452 1.00 1.16 C ATOM 0 H LEU A 50 6.410 -7.728 -5.550 1.00 0.50 H new ATOM 0 HA LEU A 50 6.444 -5.051 -6.290 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.828 -6.574 -4.051 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.833 -4.825 -4.155 1.00 0.40 H new ATOM 0 HG LEU A 50 6.180 -5.298 -2.611 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.049 -4.679 -3.670 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.409 -3.700 -4.270 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.755 -5.021 -5.267 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.409 -6.959 -2.886 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.128 -7.458 -4.435 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.033 -7.686 -2.920 1.00 1.16 H new ATOM 577 N ASP A 51 8.809 -4.296 -6.726 1.00 0.36 N ATOM 578 CA ASP A 51 10.148 -3.863 -7.080 1.00 0.44 C ATOM 579 C ASP A 51 11.074 -4.186 -5.931 1.00 0.37 C ATOM 580 O ASP A 51 10.677 -4.075 -4.778 1.00 0.35 O ATOM 581 CB ASP A 51 10.151 -2.358 -7.304 1.00 0.59 C ATOM 582 CG ASP A 51 11.431 -1.864 -7.948 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.424 -1.642 -7.221 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.447 -1.687 -9.183 1.00 1.28 O ATOM 0 H ASP A 51 8.128 -3.539 -6.666 1.00 0.36 H new ATOM 0 HA ASP A 51 10.474 -4.369 -7.989 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.304 -2.087 -7.935 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.012 -1.852 -6.348 1.00 0.59 H new ATOM 589 N LYS A 52 12.304 -4.566 -6.236 1.00 0.38 N ATOM 590 CA LYS A 52 13.261 -4.930 -5.199 1.00 0.36 C ATOM 591 C LYS A 52 13.557 -3.744 -4.293 1.00 0.30 C ATOM 592 O LYS A 52 14.018 -3.919 -3.171 1.00 0.30 O ATOM 593 CB LYS A 52 14.557 -5.456 -5.801 1.00 0.47 C ATOM 594 CG LYS A 52 14.384 -6.724 -6.618 1.00 1.21 C ATOM 595 CD LYS A 52 13.858 -7.872 -5.773 1.00 2.20 C ATOM 596 CE LYS A 52 13.719 -9.145 -6.589 1.00 2.80 C ATOM 597 NZ LYS A 52 15.009 -9.547 -7.208 1.00 3.23 N ATOM 0 H LYS A 52 12.664 -4.631 -7.188 1.00 0.38 H new ATOM 0 HA LYS A 52 12.809 -5.724 -4.605 1.00 0.36 H new ATOM 0 HB2 LYS A 52 14.992 -4.683 -6.435 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.268 -5.647 -4.998 1.00 0.47 H new ATOM 0 HG2 LYS A 52 13.696 -6.534 -7.442 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.340 -7.006 -7.059 1.00 1.21 H new ATOM 0 HD2 LYS A 52 14.533 -8.047 -4.935 1.00 2.20 H new ATOM 0 HD3 LYS A 52 12.890 -7.601 -5.351 1.00 2.20 H new ATOM 0 HE2 LYS A 52 13.357 -9.949 -5.949 1.00 2.80 H new ATOM 0 HE3 LYS A 52 12.972 -8.997 -7.369 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 14.939 -10.526 -7.553 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 15.224 -8.914 -8.005 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 15.768 -9.483 -6.500 1.00 3.23 H new ATOM 611 N GLY A 53 13.298 -2.540 -4.786 1.00 0.34 N ATOM 612 CA GLY A 53 13.426 -1.364 -3.958 1.00 0.31 C ATOM 613 C GLY A 53 12.323 -1.300 -2.924 1.00 0.27 C ATOM 614 O GLY A 53 12.549 -0.895 -1.787 1.00 0.25 O ATOM 0 H GLY A 53 13.002 -2.360 -5.745 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.395 -1.371 -3.460 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.395 -0.471 -4.583 1.00 0.31 H new ATOM 618 N THR A 54 11.133 -1.733 -3.322 1.00 0.27 N ATOM 619 CA THR A 54 9.984 -1.753 -2.434 1.00 0.25 C ATOM 620 C THR A 54 10.019 -2.994 -1.559 1.00 0.20 C ATOM 621 O THR A 54 9.776 -2.923 -0.351 1.00 0.17 O ATOM 622 CB THR A 54 8.661 -1.719 -3.227 1.00 0.29 C ATOM 623 OG1 THR A 54 8.655 -0.600 -4.124 1.00 0.36 O ATOM 624 CG2 THR A 54 7.464 -1.636 -2.290 1.00 0.25 C ATOM 0 H THR A 54 10.941 -2.077 -4.263 1.00 0.27 H new ATOM 0 HA THR A 54 10.033 -0.862 -1.808 1.00 0.25 H new ATOM 0 HB THR A 54 8.585 -2.643 -3.800 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.813 -0.587 -4.625 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.545 -1.613 -2.875 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.455 -2.506 -1.633 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.534 -0.729 -1.690 1.00 0.25 H new ATOM 632 N THR A 55 10.330 -4.126 -2.178 1.00 0.22 N ATOM 633 CA THR A 55 10.543 -5.366 -1.451 1.00 0.21 C ATOM 634 C THR A 55 11.561 -5.151 -0.340 1.00 0.19 C ATOM 635 O THR A 55 11.453 -5.725 0.744 1.00 0.19 O ATOM 636 CB THR A 55 11.043 -6.477 -2.393 1.00 0.26 C ATOM 637 OG1 THR A 55 10.072 -6.714 -3.420 1.00 0.30 O ATOM 638 CG2 THR A 55 11.310 -7.762 -1.629 1.00 0.29 C ATOM 0 H THR A 55 10.440 -4.208 -3.189 1.00 0.22 H new ATOM 0 HA THR A 55 9.590 -5.673 -1.021 1.00 0.21 H new ATOM 0 HB THR A 55 11.979 -6.148 -2.844 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.060 -5.955 -4.040 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.662 -8.529 -2.319 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.070 -7.582 -0.868 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.390 -8.099 -1.151 1.00 0.29 H new ATOM 646 N ALA A 56 12.539 -4.301 -0.622 1.00 0.19 N ATOM 647 CA ALA A 56 13.544 -3.934 0.357 1.00 0.20 C ATOM 648 C ALA A 56 12.905 -3.377 1.624 1.00 0.18 C ATOM 649 O ALA A 56 13.167 -3.878 2.715 1.00 0.20 O ATOM 650 CB ALA A 56 14.511 -2.923 -0.237 1.00 0.23 C ATOM 0 H ALA A 56 12.655 -3.851 -1.530 1.00 0.19 H new ATOM 0 HA ALA A 56 14.095 -4.834 0.629 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.261 -2.655 0.508 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.003 -3.358 -1.107 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.964 -2.030 -0.538 1.00 0.23 H new ATOM 656 N LEU A 57 12.048 -2.361 1.474 1.00 0.16 N ATOM 657 CA LEU A 57 11.392 -1.730 2.627 1.00 0.15 C ATOM 658 C LEU A 57 10.577 -2.755 3.383 1.00 0.14 C ATOM 659 O LEU A 57 10.610 -2.816 4.611 1.00 0.16 O ATOM 660 CB LEU A 57 10.448 -0.599 2.216 1.00 0.18 C ATOM 661 CG LEU A 57 11.057 0.585 1.467 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.575 0.575 1.539 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.583 0.570 0.027 1.00 0.24 C ATOM 0 H LEU A 57 11.793 -1.959 0.572 1.00 0.16 H new ATOM 0 HA LEU A 57 12.187 -1.318 3.248 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.663 -1.025 1.592 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.967 -0.217 3.117 1.00 0.18 H new ATOM 0 HG LEU A 57 10.723 1.505 1.946 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.971 1.432 0.995 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.890 0.630 2.581 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.954 -0.344 1.093 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.017 1.415 -0.508 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.895 -0.360 -0.449 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.496 0.644 0.001 1.00 0.24 H new ATOM 675 N LEU A 58 9.841 -3.551 2.630 1.00 0.12 N ATOM 676 CA LEU A 58 9.018 -4.599 3.202 1.00 0.13 C ATOM 677 C LEU A 58 9.880 -5.553 4.011 1.00 0.15 C ATOM 678 O LEU A 58 9.542 -5.900 5.140 1.00 0.18 O ATOM 679 CB LEU A 58 8.295 -5.353 2.095 1.00 0.15 C ATOM 680 CG LEU A 58 7.526 -4.465 1.113 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.900 -5.310 0.023 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.454 -3.664 1.838 1.00 0.18 C ATOM 0 H LEU A 58 9.797 -3.490 1.613 1.00 0.12 H new ATOM 0 HA LEU A 58 8.277 -4.149 3.863 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.025 -5.941 1.538 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.598 -6.058 2.549 1.00 0.15 H new ATOM 0 HG LEU A 58 8.229 -3.767 0.658 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.356 -4.667 -0.669 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.681 -5.845 -0.517 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.211 -6.027 0.469 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.920 -3.040 1.122 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.753 -4.346 2.319 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.921 -3.032 2.593 1.00 0.18 H new ATOM 694 N GLY A 59 11.005 -5.951 3.432 1.00 0.16 N ATOM 695 CA GLY A 59 11.943 -6.803 4.132 1.00 0.21 C ATOM 696 C GLY A 59 12.530 -6.135 5.366 1.00 0.22 C ATOM 697 O GLY A 59 12.884 -6.810 6.333 1.00 0.26 O ATOM 0 H GLY A 59 11.285 -5.697 2.485 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.441 -7.725 4.426 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.751 -7.082 3.455 1.00 0.21 H new ATOM 701 N LEU A 60 12.641 -4.807 5.332 1.00 0.20 N ATOM 702 CA LEU A 60 13.138 -4.040 6.478 1.00 0.23 C ATOM 703 C LEU A 60 12.168 -4.150 7.642 1.00 0.22 C ATOM 704 O LEU A 60 12.554 -4.408 8.782 1.00 0.31 O ATOM 705 CB LEU A 60 13.308 -2.557 6.120 1.00 0.24 C ATOM 706 CG LEU A 60 14.213 -2.261 4.927 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.513 -0.775 4.841 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.489 -3.069 5.029 1.00 0.34 C ATOM 0 H LEU A 60 12.393 -4.238 4.523 1.00 0.20 H new ATOM 0 HA LEU A 60 14.107 -4.454 6.756 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.323 -2.136 5.918 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.705 -2.036 6.991 1.00 0.24 H new ATOM 0 HG LEU A 60 13.696 -2.551 4.012 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.159 -0.583 3.985 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.581 -0.222 4.723 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.014 -0.452 5.753 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.127 -2.850 4.173 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.013 -2.808 5.949 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.247 -4.132 5.039 1.00 0.34 H new ATOM 720 N LEU A 61 10.903 -3.948 7.328 1.00 0.19 N ATOM 721 CA LEU A 61 9.837 -3.965 8.326 1.00 0.23 C ATOM 722 C LEU A 61 9.383 -5.391 8.616 1.00 0.27 C ATOM 723 O LEU A 61 8.509 -5.621 9.453 1.00 0.36 O ATOM 724 CB LEU A 61 8.662 -3.133 7.827 1.00 0.24 C ATOM 725 CG LEU A 61 9.008 -1.683 7.499 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.233 -1.225 6.285 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.705 -0.778 8.680 1.00 0.27 C ATOM 0 H LEU A 61 10.580 -3.767 6.378 1.00 0.19 H new ATOM 0 HA LEU A 61 10.220 -3.538 9.253 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.251 -3.606 6.935 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.878 -3.144 8.584 1.00 0.24 H new ATOM 0 HG LEU A 61 10.075 -1.625 7.284 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.488 -0.189 6.060 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.487 -1.854 5.432 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.164 -1.300 6.486 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.959 0.251 8.425 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.644 -0.840 8.923 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.294 -1.094 9.541 1.00 0.27 H new ATOM 739 N ASN A 62 9.982 -6.334 7.895 1.00 0.24 N ATOM 740 CA ASN A 62 9.720 -7.760 8.062 1.00 0.30 C ATOM 741 C ASN A 62 8.307 -8.112 7.610 1.00 0.28 C ATOM 742 O ASN A 62 7.617 -8.928 8.222 1.00 0.34 O ATOM 743 CB ASN A 62 9.960 -8.206 9.507 1.00 0.41 C ATOM 744 CG ASN A 62 9.948 -9.718 9.663 1.00 1.11 C ATOM 745 OD1 ASN A 62 10.302 -10.455 8.742 1.00 1.89 O ATOM 746 ND2 ASN A 62 9.546 -10.186 10.831 1.00 1.87 N ATOM 0 H ASN A 62 10.670 -6.128 7.171 1.00 0.24 H new ATOM 0 HA ASN A 62 10.422 -8.301 7.428 1.00 0.30 H new ATOM 0 HB2 ASN A 62 10.919 -7.817 9.849 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.193 -7.772 10.149 1.00 0.41 H new ATOM 0 HD21 ASN A 62 9.521 -11.192 10.996 1.00 1.87 H new ATOM 0 HD22 ASN A 62 9.261 -9.541 11.568 1.00 1.87 H new ATOM 753 N ILE A 63 7.873 -7.478 6.537 1.00 0.23 N ATOM 754 CA ILE A 63 6.593 -7.786 5.939 1.00 0.24 C ATOM 755 C ILE A 63 6.728 -8.964 5.000 1.00 0.24 C ATOM 756 O ILE A 63 7.705 -9.074 4.256 1.00 0.23 O ATOM 757 CB ILE A 63 6.037 -6.580 5.175 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.886 -5.409 6.134 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.700 -6.915 4.522 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.806 -4.085 5.434 1.00 0.22 C ATOM 0 H ILE A 63 8.394 -6.742 6.061 1.00 0.23 H new ATOM 0 HA ILE A 63 5.899 -8.037 6.741 1.00 0.24 H new ATOM 0 HB ILE A 63 6.732 -6.311 4.380 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.987 -5.551 6.734 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.731 -5.399 6.823 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.328 -6.042 3.986 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.833 -7.740 3.822 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.982 -7.203 5.290 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.699 -3.289 6.171 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.716 -3.924 4.856 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.945 -4.078 4.766 1.00 0.22 H new ATOM 772 N LYS A 64 5.762 -9.854 5.061 1.00 0.29 N ATOM 773 CA LYS A 64 5.752 -11.020 4.215 1.00 0.31 C ATOM 774 C LYS A 64 5.149 -10.684 2.861 1.00 0.29 C ATOM 775 O LYS A 64 3.980 -10.313 2.762 1.00 0.31 O ATOM 776 CB LYS A 64 4.952 -12.130 4.889 1.00 0.41 C ATOM 777 CG LYS A 64 5.711 -12.878 5.976 1.00 0.87 C ATOM 778 CD LYS A 64 6.254 -11.982 7.077 1.00 0.85 C ATOM 779 CE LYS A 64 5.141 -11.405 7.935 1.00 1.65 C ATOM 780 NZ LYS A 64 5.667 -10.567 9.041 1.00 2.22 N ATOM 0 H LYS A 64 4.967 -9.788 5.696 1.00 0.29 H new ATOM 0 HA LYS A 64 6.776 -11.359 4.060 1.00 0.31 H new ATOM 0 HB2 LYS A 64 4.050 -11.699 5.323 1.00 0.41 H new ATOM 0 HB3 LYS A 64 4.631 -12.843 4.130 1.00 0.41 H new ATOM 0 HG2 LYS A 64 5.050 -13.623 6.420 1.00 0.87 H new ATOM 0 HG3 LYS A 64 6.540 -13.419 5.520 1.00 0.87 H new ATOM 0 HD2 LYS A 64 6.939 -12.552 7.705 1.00 0.85 H new ATOM 0 HD3 LYS A 64 6.830 -11.169 6.634 1.00 0.85 H new ATOM 0 HE2 LYS A 64 4.476 -10.807 7.312 1.00 1.65 H new ATOM 0 HE3 LYS A 64 4.544 -12.218 8.349 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 5.010 -9.783 9.225 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 5.764 -11.146 9.899 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 6.597 -10.184 8.775 1.00 2.22 H new ATOM 794 N ILE A 65 5.954 -10.831 1.820 1.00 0.26 N ATOM 795 CA ILE A 65 5.511 -10.564 0.460 1.00 0.25 C ATOM 796 C ILE A 65 4.491 -11.619 0.028 1.00 0.29 C ATOM 797 O ILE A 65 3.556 -11.333 -0.719 1.00 0.27 O ATOM 798 CB ILE A 65 6.706 -10.516 -0.538 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.499 -9.207 -0.405 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.229 -10.658 -1.972 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.182 -9.001 0.933 1.00 0.24 C ATOM 0 H ILE A 65 6.925 -11.136 1.892 1.00 0.26 H new ATOM 0 HA ILE A 65 5.039 -9.582 0.446 1.00 0.25 H new ATOM 0 HB ILE A 65 7.357 -11.354 -0.288 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.255 -9.177 -1.190 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.822 -8.371 -0.582 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.085 -10.621 -2.646 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.714 -11.611 -2.092 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.544 -9.844 -2.210 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.715 -8.050 0.927 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.434 -8.993 1.726 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.889 -9.812 1.109 1.00 0.24 H new ATOM 813 N GLY A 66 4.655 -12.828 0.550 1.00 0.38 N ATOM 814 CA GLY A 66 3.740 -13.908 0.234 1.00 0.46 C ATOM 815 C GLY A 66 2.423 -13.795 0.982 1.00 0.49 C ATOM 816 O GLY A 66 1.481 -14.538 0.710 1.00 0.57 O ATOM 0 H GLY A 66 5.409 -13.081 1.189 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.545 -13.912 -0.838 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.211 -14.861 0.476 1.00 0.46 H new ATOM 820 N ASP A 67 2.364 -12.876 1.937 1.00 0.47 N ATOM 821 CA ASP A 67 1.132 -12.620 2.680 1.00 0.52 C ATOM 822 C ASP A 67 0.373 -11.451 2.059 1.00 0.45 C ATOM 823 O ASP A 67 -0.773 -11.170 2.412 1.00 0.53 O ATOM 824 CB ASP A 67 1.454 -12.329 4.148 1.00 0.64 C ATOM 825 CG ASP A 67 0.230 -11.960 4.967 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.665 -12.816 5.135 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.168 -10.813 5.465 1.00 0.85 O ATOM 0 H ASP A 67 3.154 -12.294 2.217 1.00 0.47 H new ATOM 0 HA ASP A 67 0.501 -13.507 2.631 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.928 -13.205 4.590 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.177 -11.515 4.200 1.00 0.64 H new ATOM 832 N LEU A 68 1.019 -10.782 1.118 1.00 0.36 N ATOM 833 CA LEU A 68 0.428 -9.628 0.468 1.00 0.32 C ATOM 834 C LEU A 68 -0.738 -10.034 -0.422 1.00 0.35 C ATOM 835 O LEU A 68 -0.723 -11.091 -1.059 1.00 0.46 O ATOM 836 CB LEU A 68 1.482 -8.877 -0.328 1.00 0.26 C ATOM 837 CG LEU A 68 2.619 -8.305 0.518 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.644 -7.608 -0.357 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.063 -7.349 1.556 1.00 0.35 C ATOM 0 H LEU A 68 1.954 -11.020 0.788 1.00 0.36 H new ATOM 0 HA LEU A 68 0.037 -8.965 1.239 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.903 -9.549 -1.076 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.001 -8.062 -0.868 1.00 0.26 H new ATOM 0 HG LEU A 68 3.119 -9.127 1.030 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.444 -7.209 0.267 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.060 -8.321 -1.068 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.165 -6.792 -0.899 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.880 -6.946 2.154 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.542 -6.532 1.056 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.367 -7.881 2.204 1.00 0.35 H new ATOM 851 N LYS A 69 -1.743 -9.171 -0.451 1.00 0.33 N ATOM 852 CA LYS A 69 -3.033 -9.499 -1.042 1.00 0.40 C ATOM 853 C LYS A 69 -3.204 -8.908 -2.444 1.00 0.35 C ATOM 854 O LYS A 69 -3.244 -9.639 -3.432 1.00 0.62 O ATOM 855 CB LYS A 69 -4.142 -8.987 -0.123 1.00 0.48 C ATOM 856 CG LYS A 69 -4.046 -9.524 1.295 1.00 0.69 C ATOM 857 CD LYS A 69 -4.964 -8.775 2.248 1.00 1.45 C ATOM 858 CE LYS A 69 -4.813 -9.280 3.676 1.00 1.54 C ATOM 859 NZ LYS A 69 -5.699 -8.557 4.629 1.00 2.01 N ATOM 0 H LYS A 69 -1.688 -8.227 -0.067 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.089 -10.583 -1.147 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.106 -7.898 -0.094 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.109 -9.263 -0.544 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -4.303 -10.583 1.300 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.017 -9.444 1.645 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -4.738 -7.709 2.211 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -5.999 -8.892 1.926 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -5.042 -10.345 3.708 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.776 -9.167 3.991 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -5.548 -8.924 5.590 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -5.477 -7.541 4.608 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -6.692 -8.700 4.356 1.00 2.01 H new ATOM 873 N ASP A 70 -3.312 -7.588 -2.524 1.00 0.22 N ATOM 874 CA ASP A 70 -3.644 -6.923 -3.783 1.00 0.18 C ATOM 875 C ASP A 70 -2.496 -6.060 -4.287 1.00 0.15 C ATOM 876 O ASP A 70 -1.623 -6.533 -5.018 1.00 0.21 O ATOM 877 CB ASP A 70 -4.906 -6.073 -3.615 1.00 0.23 C ATOM 878 CG ASP A 70 -6.169 -6.907 -3.603 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.736 -7.153 -4.690 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.605 -7.319 -2.508 1.00 1.07 O ATOM 0 H ASP A 70 -3.175 -6.956 -1.735 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.826 -7.699 -4.527 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.839 -5.508 -2.685 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.962 -5.347 -4.426 1.00 0.23 H new ATOM 885 N LEU A 71 -2.502 -4.793 -3.909 1.00 0.14 N ATOM 886 CA LEU A 71 -1.404 -3.895 -4.233 1.00 0.13 C ATOM 887 C LEU A 71 -0.719 -3.423 -2.970 1.00 0.13 C ATOM 888 O LEU A 71 -1.215 -3.631 -1.863 1.00 0.15 O ATOM 889 CB LEU A 71 -1.880 -2.649 -4.989 1.00 0.12 C ATOM 890 CG LEU A 71 -2.335 -2.828 -6.441 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.558 -3.932 -7.139 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.836 -3.068 -6.513 1.00 0.12 C ATOM 0 H LEU A 71 -3.257 -4.361 -3.376 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.720 -4.462 -4.864 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.708 -2.213 -4.429 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.069 -1.920 -4.979 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.120 -1.902 -6.974 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.908 -4.030 -8.167 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.496 -3.685 -7.139 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.711 -4.874 -6.612 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.135 -3.192 -7.554 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.088 -3.969 -5.953 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.362 -2.215 -6.084 1.00 0.12 H new ATOM 904 N VAL A 72 0.418 -2.785 -3.157 1.00 0.14 N ATOM 905 CA VAL A 72 1.060 -2.030 -2.099 1.00 0.14 C ATOM 906 C VAL A 72 1.267 -0.623 -2.634 1.00 0.14 C ATOM 907 O VAL A 72 1.094 -0.399 -3.824 1.00 0.16 O ATOM 908 CB VAL A 72 2.408 -2.657 -1.607 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.503 -4.131 -1.974 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.627 -1.877 -2.093 1.00 0.21 C ATOM 0 H VAL A 72 0.922 -2.775 -4.044 1.00 0.14 H new ATOM 0 HA VAL A 72 0.422 -2.036 -1.215 1.00 0.14 H new ATOM 0 HB VAL A 72 2.408 -2.586 -0.519 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.451 -4.534 -1.618 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.680 -4.675 -1.511 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.446 -4.241 -3.057 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.535 -2.354 -1.724 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.641 -1.865 -3.183 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.577 -0.854 -1.720 1.00 0.21 H new ATOM 920 N GLY A 73 1.590 0.321 -1.787 1.00 0.15 N ATOM 921 CA GLY A 73 1.801 1.661 -2.258 1.00 0.18 C ATOM 922 C GLY A 73 3.048 2.256 -1.673 1.00 0.22 C ATOM 923 O GLY A 73 3.425 1.920 -0.553 1.00 0.37 O ATOM 0 H GLY A 73 1.711 0.188 -0.783 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.872 1.659 -3.346 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.943 2.280 -1.996 1.00 0.18 H new ATOM 927 N LEU A 74 3.703 3.120 -2.424 1.00 0.15 N ATOM 928 CA LEU A 74 4.884 3.787 -1.907 1.00 0.15 C ATOM 929 C LEU A 74 4.617 5.275 -1.715 1.00 0.14 C ATOM 930 O LEU A 74 4.000 5.927 -2.562 1.00 0.16 O ATOM 931 CB LEU A 74 6.155 3.508 -2.761 1.00 0.20 C ATOM 932 CG LEU A 74 6.270 4.113 -4.181 1.00 0.22 C ATOM 933 CD1 LEU A 74 5.039 3.849 -5.023 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.585 5.601 -4.132 1.00 0.29 C ATOM 0 H LEU A 74 3.445 3.374 -3.377 1.00 0.15 H new ATOM 0 HA LEU A 74 5.101 3.362 -0.927 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.015 3.855 -2.188 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.252 2.427 -2.858 1.00 0.20 H new ATOM 0 HG LEU A 74 7.105 3.606 -4.665 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.171 4.294 -6.009 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.893 2.774 -5.127 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.167 4.289 -4.540 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.658 5.991 -5.147 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.791 6.124 -3.599 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.532 5.756 -3.615 1.00 0.29 H new ATOM 946 N ASN A 75 5.041 5.773 -0.559 1.00 0.18 N ATOM 947 CA ASN A 75 4.894 7.181 -0.190 1.00 0.20 C ATOM 948 C ASN A 75 3.432 7.624 -0.273 1.00 0.22 C ATOM 949 O ASN A 75 3.124 8.696 -0.791 1.00 0.28 O ATOM 950 CB ASN A 75 5.756 8.082 -1.082 1.00 0.25 C ATOM 951 CG ASN A 75 7.224 7.694 -1.108 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.904 7.876 -2.119 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.733 7.178 -0.002 1.00 0.92 N ATOM 0 H ASN A 75 5.500 5.209 0.156 1.00 0.18 H new ATOM 0 HA ASN A 75 5.234 7.280 0.841 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.364 8.053 -2.099 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.668 9.112 -0.736 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.718 6.917 0.032 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.140 7.041 0.817 1.00 0.92 H new ATOM 960 N CYS A 76 2.541 6.800 0.255 1.00 0.24 N ATOM 961 CA CYS A 76 1.114 7.065 0.183 1.00 0.28 C ATOM 962 C CYS A 76 0.695 8.118 1.202 1.00 0.33 C ATOM 963 O CYS A 76 1.271 8.225 2.288 1.00 0.39 O ATOM 964 CB CYS A 76 0.330 5.776 0.422 1.00 0.33 C ATOM 965 SG CYS A 76 0.748 4.433 -0.734 1.00 1.12 S ATOM 0 H CYS A 76 2.784 5.937 0.741 1.00 0.24 H new ATOM 0 HA CYS A 76 0.893 7.447 -0.814 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.513 5.435 1.441 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.736 5.991 0.344 1.00 0.33 H new ATOM 970 N SER A 77 -0.297 8.901 0.824 1.00 0.35 N ATOM 971 CA SER A 77 -0.896 9.890 1.699 1.00 0.39 C ATOM 972 C SER A 77 -2.172 9.321 2.314 1.00 0.38 C ATOM 973 O SER A 77 -3.135 9.040 1.599 1.00 0.37 O ATOM 974 CB SER A 77 -1.217 11.162 0.904 1.00 0.43 C ATOM 975 OG SER A 77 -1.744 12.183 1.734 1.00 1.26 O ATOM 0 H SER A 77 -0.713 8.868 -0.107 1.00 0.35 H new ATOM 0 HA SER A 77 -0.195 10.140 2.496 1.00 0.39 H new ATOM 0 HB2 SER A 77 -0.312 11.523 0.414 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.934 10.927 0.117 1.00 0.43 H new ATOM 0 HG SER A 77 -1.935 12.978 1.194 1.00 1.26 H new ATOM 981 N PRO A 78 -2.185 9.098 3.635 1.00 0.44 N ATOM 982 CA PRO A 78 -3.370 8.597 4.334 1.00 0.46 C ATOM 983 C PRO A 78 -4.512 9.603 4.311 1.00 0.47 C ATOM 984 O PRO A 78 -4.355 10.753 4.730 1.00 0.54 O ATOM 985 CB PRO A 78 -2.887 8.369 5.772 1.00 0.56 C ATOM 986 CG PRO A 78 -1.398 8.389 5.696 1.00 0.61 C ATOM 987 CD PRO A 78 -1.054 9.295 4.550 1.00 0.56 C ATOM 0 HA PRO A 78 -3.764 7.696 3.865 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.257 9.148 6.439 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.248 7.417 6.162 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -0.965 8.756 6.627 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.002 7.387 5.533 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -0.966 10.334 4.867 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.106 9.021 4.087 1.00 0.56 H new ATOM 995 N LEU A 79 -5.656 9.167 3.815 1.00 0.44 N ATOM 996 CA LEU A 79 -6.824 10.022 3.706 1.00 0.49 C ATOM 997 C LEU A 79 -7.812 9.683 4.808 1.00 0.57 C ATOM 998 O LEU A 79 -8.709 8.861 4.624 1.00 0.60 O ATOM 999 CB LEU A 79 -7.478 9.828 2.340 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.529 9.951 1.146 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.290 9.771 -0.152 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.798 11.283 1.162 1.00 0.86 C ATOM 0 H LEU A 79 -5.801 8.215 3.478 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.520 11.064 3.810 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -7.945 8.843 2.314 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.276 10.562 2.228 1.00 0.46 H new ATOM 0 HG LEU A 79 -5.782 9.161 1.223 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.602 9.861 -0.993 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -7.755 8.785 -0.168 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.061 10.537 -0.231 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.131 11.342 0.302 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.522 12.096 1.116 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.216 11.367 2.079 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.674 11.980 -7.065 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.935 10.770 -7.377 1.00 0.45 C ATOM 1145 C ALA A 91 -3.868 9.565 -7.381 1.00 0.39 C ATOM 1146 O ALA A 91 -5.090 9.722 -7.458 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.807 10.578 -6.379 1.00 0.45 C ATOM 0 HA ALA A 91 -2.502 10.866 -8.373 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.258 9.668 -6.621 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.131 11.432 -6.425 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.221 10.496 -5.374 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.306 8.369 -7.286 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.094 7.160 -7.328 1.00 0.26 C ATOM 1155 C GLN A 92 -4.629 6.834 -5.934 1.00 0.22 C ATOM 1156 O GLN A 92 -3.877 6.735 -4.966 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.246 6.026 -7.923 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.375 4.701 -7.210 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.928 3.532 -8.059 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.445 2.426 -7.915 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.978 3.763 -8.952 1.00 0.78 N ATOM 0 H GLN A 92 -2.303 8.216 -7.179 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.963 7.293 -7.972 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.527 5.890 -8.967 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.199 6.329 -7.911 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.783 4.727 -6.295 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.413 4.553 -6.914 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.576 4.696 -9.039 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.649 3.008 -9.553 1.00 0.78 H new ATOM 1170 N THR A 93 -5.938 6.703 -5.837 1.00 0.18 N ATOM 1171 CA THR A 93 -6.596 6.536 -4.559 1.00 0.17 C ATOM 1172 C THR A 93 -7.028 5.088 -4.352 1.00 0.17 C ATOM 1173 O THR A 93 -7.873 4.563 -5.082 1.00 0.21 O ATOM 1174 CB THR A 93 -7.820 7.459 -4.466 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.814 8.373 -5.573 1.00 0.39 O ATOM 1176 CG2 THR A 93 -7.806 8.244 -3.166 1.00 0.29 C ATOM 0 H THR A 93 -6.570 6.709 -6.637 1.00 0.18 H new ATOM 0 HA THR A 93 -5.884 6.801 -3.777 1.00 0.17 H new ATOM 0 HB THR A 93 -8.720 6.845 -4.493 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.596 8.961 -5.516 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.682 8.891 -3.122 1.00 0.29 H new ATOM 0 HG22 THR A 93 -7.823 7.553 -2.323 1.00 0.29 H new ATOM 0 HG23 THR A 93 -6.903 8.853 -3.118 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.444 4.448 -3.356 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.726 3.051 -3.071 1.00 0.16 C ATOM 1186 C VAL A 94 -7.140 2.855 -1.619 1.00 0.19 C ATOM 1187 O VAL A 94 -6.953 3.736 -0.779 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.505 2.154 -3.368 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.291 2.004 -4.863 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.256 2.715 -2.705 1.00 0.18 C ATOM 0 H VAL A 94 -5.766 4.876 -2.726 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.549 2.761 -3.724 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.704 1.166 -2.954 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.425 1.368 -5.045 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.174 1.552 -5.313 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.120 2.985 -5.306 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.406 2.069 -2.925 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.060 3.717 -3.087 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.406 2.761 -1.626 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.705 1.700 -1.335 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.093 1.346 0.018 1.00 0.24 C ATOM 1202 C CYS A 95 -7.239 0.172 0.461 1.00 0.20 C ATOM 1203 O CYS A 95 -7.226 -0.869 -0.195 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.579 0.991 0.073 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.376 1.383 1.664 1.00 0.71 S ATOM 0 H CYS A 95 -7.908 0.982 -2.030 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.935 2.191 0.688 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.099 1.524 -0.723 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.695 -0.074 -0.127 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.632 1.050 1.614 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.510 0.342 1.549 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.462 -0.599 1.909 1.00 0.21 C ATOM 1212 C CYS A 96 -5.712 -1.223 3.274 1.00 0.22 C ATOM 1213 O CYS A 96 -6.350 -0.628 4.141 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.119 0.120 1.855 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.877 1.052 0.302 1.00 0.61 S ATOM 0 H CYS A 96 -6.623 1.121 2.198 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.457 -1.423 1.195 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.044 0.805 2.700 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.317 -0.610 1.964 1.00 0.27 H new ATOM 1220 N THR A 97 -5.195 -2.438 3.442 1.00 0.20 N ATOM 1221 CA THR A 97 -5.507 -3.261 4.598 1.00 0.24 C ATOM 1222 C THR A 97 -4.660 -2.847 5.797 1.00 0.25 C ATOM 1223 O THR A 97 -5.094 -2.956 6.945 1.00 0.32 O ATOM 1224 CB THR A 97 -5.284 -4.764 4.270 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.850 -5.597 5.290 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.803 -5.093 4.123 1.00 0.28 C ATOM 0 H THR A 97 -4.552 -2.874 2.782 1.00 0.20 H new ATOM 0 HA THR A 97 -6.557 -3.113 4.851 1.00 0.24 H new ATOM 0 HB THR A 97 -5.782 -4.959 3.320 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.131 -6.028 5.797 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.687 -6.152 3.894 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.377 -4.498 3.315 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.285 -4.864 5.054 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.464 -2.350 5.517 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.521 -1.947 6.555 1.00 0.24 C ATOM 1236 C ASN A 98 -1.581 -0.893 6.000 1.00 0.21 C ATOM 1237 O ASN A 98 -1.532 -0.683 4.787 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.695 -3.140 7.071 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.495 -4.121 7.908 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.056 -5.087 7.391 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.548 -3.883 9.208 1.00 0.63 N ATOM 0 H ASN A 98 -3.119 -2.214 4.567 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.095 -1.546 7.391 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.266 -3.668 6.220 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.862 -2.764 7.665 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.068 -4.511 9.821 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.069 -3.071 9.598 1.00 0.63 H new ATOM 1248 N THR A 99 -0.832 -0.247 6.877 1.00 0.23 N ATOM 1249 CA THR A 99 0.086 0.798 6.470 1.00 0.23 C ATOM 1250 C THR A 99 1.311 0.817 7.373 1.00 0.22 C ATOM 1251 O THR A 99 1.204 0.689 8.596 1.00 0.26 O ATOM 1252 CB THR A 99 -0.602 2.184 6.475 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.341 3.219 6.169 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.270 2.467 7.814 1.00 0.42 C ATOM 0 H THR A 99 -0.843 -0.431 7.880 1.00 0.23 H new ATOM 0 HA THR A 99 0.404 0.580 5.450 1.00 0.23 H new ATOM 0 HB THR A 99 -1.374 2.170 5.705 1.00 0.31 H new ATOM 0 HG1 THR A 99 -0.113 4.087 6.175 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.744 3.448 7.784 1.00 0.42 H new ATOM 0 HG22 THR A 99 -2.024 1.706 8.012 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.521 2.450 8.605 1.00 0.42 H new ATOM 1262 N TYR A 100 2.479 0.948 6.763 1.00 0.24 N ATOM 1263 CA TYR A 100 3.729 1.004 7.504 1.00 0.29 C ATOM 1264 C TYR A 100 4.535 2.209 7.043 1.00 0.26 C ATOM 1265 O TYR A 100 4.356 2.687 5.920 1.00 0.25 O ATOM 1266 CB TYR A 100 4.554 -0.279 7.304 1.00 0.41 C ATOM 1267 CG TYR A 100 3.821 -1.554 7.665 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.021 -2.210 6.736 1.00 0.58 C ATOM 1269 CD2 TYR A 100 3.933 -2.103 8.934 1.00 0.71 C ATOM 1270 CE1 TYR A 100 2.355 -3.376 7.064 1.00 0.61 C ATOM 1271 CE2 TYR A 100 3.271 -3.269 9.269 1.00 0.77 C ATOM 1272 CZ TYR A 100 2.482 -3.900 8.332 1.00 0.47 C ATOM 1273 OH TYR A 100 1.819 -5.062 8.664 1.00 0.62 O ATOM 0 H TYR A 100 2.587 1.018 5.751 1.00 0.24 H new ATOM 0 HA TYR A 100 3.497 1.094 8.565 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.867 -0.337 6.262 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.460 -0.212 7.906 1.00 0.41 H new ATOM 0 HD1 TYR A 100 2.918 -1.802 5.741 1.00 0.58 H new ATOM 0 HD2 TYR A 100 4.548 -1.611 9.673 1.00 0.71 H new ATOM 0 HE1 TYR A 100 1.738 -3.874 6.330 1.00 0.61 H new ATOM 0 HE2 TYR A 100 3.372 -3.684 10.261 1.00 0.77 H new ATOM 0 HH TYR A 100 2.016 -5.296 9.595 1.00 0.62 H new ATOM 1283 N GLN A 101 5.400 2.715 7.917 1.00 0.28 N ATOM 1284 CA GLN A 101 6.288 3.815 7.561 1.00 0.28 C ATOM 1285 C GLN A 101 5.503 5.053 7.142 1.00 0.30 C ATOM 1286 O GLN A 101 5.878 5.735 6.195 1.00 0.34 O ATOM 1287 CB GLN A 101 7.223 3.380 6.436 1.00 0.25 C ATOM 1288 CG GLN A 101 8.411 2.570 6.909 1.00 0.27 C ATOM 1289 CD GLN A 101 9.451 3.442 7.563 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.412 3.687 8.769 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.391 3.916 6.767 1.00 0.67 N ATOM 0 H GLN A 101 5.504 2.381 8.875 1.00 0.28 H new ATOM 0 HA GLN A 101 6.875 4.076 8.442 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.658 2.791 5.714 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.584 4.266 5.913 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.076 1.810 7.615 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.855 2.046 6.063 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.382 3.685 5.773 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.127 4.513 7.145 1.00 0.67 H new ATOM 1300 N HIS A 102 4.389 5.293 7.830 1.00 0.35 N ATOM 1301 CA HIS A 102 3.535 6.479 7.635 1.00 0.40 C ATOM 1302 C HIS A 102 2.994 6.606 6.204 1.00 0.34 C ATOM 1303 O HIS A 102 2.288 7.564 5.889 1.00 0.38 O ATOM 1304 CB HIS A 102 4.254 7.773 8.083 1.00 0.49 C ATOM 1305 CG HIS A 102 5.111 8.462 7.052 1.00 1.01 C ATOM 1306 ND1 HIS A 102 4.604 9.288 6.072 1.00 1.49 N ATOM 1307 CD2 HIS A 102 6.454 8.469 6.883 1.00 1.41 C ATOM 1308 CE1 HIS A 102 5.595 9.771 5.348 1.00 2.12 C ATOM 1309 NE2 HIS A 102 6.727 9.291 5.819 1.00 2.09 N ATOM 0 H HIS A 102 4.042 4.662 8.553 1.00 0.35 H new ATOM 0 HA HIS A 102 2.666 6.334 8.276 1.00 0.40 H new ATOM 0 HB2 HIS A 102 3.499 8.481 8.426 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.881 7.534 8.942 1.00 0.49 H new ATOM 0 HD1 HIS A 102 3.615 9.494 5.929 1.00 1.49 H new ATOM 0 HD2 HIS A 102 7.177 7.928 7.476 1.00 1.41 H new ATOM 0 HE1 HIS A 102 5.495 10.446 4.511 1.00 2.12 H new ATOM 1318 N GLY A 103 3.308 5.645 5.351 1.00 0.28 N ATOM 1319 CA GLY A 103 2.816 5.674 3.996 1.00 0.25 C ATOM 1320 C GLY A 103 3.863 5.238 2.998 1.00 0.22 C ATOM 1321 O GLY A 103 3.528 4.896 1.868 1.00 0.22 O ATOM 0 H GLY A 103 3.897 4.843 5.576 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.945 5.024 3.914 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.484 6.683 3.754 1.00 0.25 H new ATOM 1325 N LEU A 104 5.138 5.258 3.410 1.00 0.22 N ATOM 1326 CA LEU A 104 6.237 4.829 2.537 1.00 0.22 C ATOM 1327 C LEU A 104 5.934 3.467 1.914 1.00 0.19 C ATOM 1328 O LEU A 104 6.159 3.258 0.726 1.00 0.21 O ATOM 1329 CB LEU A 104 7.569 4.754 3.295 1.00 0.26 C ATOM 1330 CG LEU A 104 7.954 5.995 4.108 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.380 5.882 4.601 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.783 7.262 3.301 1.00 0.34 C ATOM 0 H LEU A 104 5.432 5.565 4.337 1.00 0.22 H new ATOM 0 HA LEU A 104 6.328 5.578 1.750 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.531 3.900 3.971 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.363 4.556 2.575 1.00 0.26 H new ATOM 0 HG LEU A 104 7.283 6.049 4.965 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.638 6.771 5.176 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.477 5.000 5.233 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.054 5.794 3.749 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.065 8.122 3.909 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.419 7.219 2.417 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.742 7.360 2.995 1.00 0.34 H new ATOM 1344 N VAL A 105 5.432 2.549 2.728 1.00 0.19 N ATOM 1345 CA VAL A 105 4.950 1.259 2.245 1.00 0.19 C ATOM 1346 C VAL A 105 3.549 0.989 2.768 1.00 0.20 C ATOM 1347 O VAL A 105 3.308 0.934 3.975 1.00 0.41 O ATOM 1348 CB VAL A 105 5.875 0.101 2.646 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.036 -0.005 1.678 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.388 0.292 4.058 1.00 0.69 C ATOM 0 H VAL A 105 5.347 2.674 3.737 1.00 0.19 H new ATOM 0 HA VAL A 105 4.937 1.315 1.156 1.00 0.19 H new ATOM 0 HB VAL A 105 5.301 -0.825 2.609 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.683 -0.830 1.975 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.656 -0.186 0.672 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.605 0.925 1.689 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.042 -0.539 4.323 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.946 1.226 4.119 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.546 0.326 4.749 1.00 0.69 H new ATOM 1360 N ASN A 106 2.636 0.837 1.845 1.00 0.22 N ATOM 1361 CA ASN A 106 1.240 0.620 2.162 1.00 0.24 C ATOM 1362 C ASN A 106 0.831 -0.726 1.591 1.00 0.23 C ATOM 1363 O ASN A 106 1.355 -1.119 0.561 1.00 0.29 O ATOM 1364 CB ASN A 106 0.429 1.755 1.543 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.842 2.060 2.297 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.946 1.817 3.494 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.802 2.630 1.604 1.00 0.88 N ATOM 0 H ASN A 106 2.836 0.860 0.845 1.00 0.22 H new ATOM 0 HA ASN A 106 1.064 0.612 3.238 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.045 2.653 1.504 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.180 1.495 0.514 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.676 2.889 2.061 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.673 2.814 0.609 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.067 -1.455 2.241 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.366 -2.819 1.795 1.00 0.21 C ATOM 1376 C VAL A 107 -1.855 -3.112 1.693 1.00 0.20 C ATOM 1377 O VAL A 107 -2.676 -2.493 2.367 1.00 0.21 O ATOM 1378 CB VAL A 107 0.264 -3.881 2.713 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.771 -3.939 2.528 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.075 -3.611 4.165 1.00 0.27 C ATOM 0 H VAL A 107 -0.591 -1.141 3.058 1.00 0.20 H new ATOM 0 HA VAL A 107 0.071 -2.876 0.798 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.154 -4.848 2.434 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.190 -4.698 3.189 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.001 -4.192 1.493 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.205 -2.969 2.769 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.382 -4.375 4.794 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.306 -2.631 4.451 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.157 -3.632 4.296 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.178 -4.099 0.857 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.550 -4.527 0.671 1.00 0.20 C ATOM 1392 C GLY A 108 -4.388 -3.450 0.040 1.00 0.15 C ATOM 1393 O GLY A 108 -5.475 -3.142 0.516 1.00 0.16 O ATOM 0 H GLY A 108 -1.498 -4.615 0.298 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.571 -5.419 0.044 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.979 -4.804 1.634 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.885 -2.887 -1.040 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.511 -1.733 -1.650 1.00 0.13 C ATOM 1399 C CYS A 109 -5.383 -2.129 -2.824 1.00 0.13 C ATOM 1400 O CYS A 109 -4.945 -2.836 -3.725 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.441 -0.744 -2.104 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.489 -0.010 -0.732 1.00 0.43 S ATOM 0 H CYS A 109 -3.042 -3.211 -1.514 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.151 -1.262 -0.904 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.753 -1.252 -2.780 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.916 0.055 -2.673 1.00 0.16 H new ATOM 1407 N THR A 110 -6.627 -1.691 -2.781 1.00 0.16 N ATOM 1408 CA THR A 110 -7.552 -1.870 -3.882 1.00 0.19 C ATOM 1409 C THR A 110 -8.044 -0.512 -4.371 1.00 0.20 C ATOM 1410 O THR A 110 -8.501 0.305 -3.569 1.00 0.21 O ATOM 1411 CB THR A 110 -8.753 -2.734 -3.455 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.241 -2.299 -2.178 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.372 -4.202 -3.384 1.00 0.30 C ATOM 0 H THR A 110 -7.024 -1.200 -1.980 1.00 0.16 H new ATOM 0 HA THR A 110 -7.028 -2.381 -4.690 1.00 0.19 H new ATOM 0 HB THR A 110 -9.537 -2.618 -4.203 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.121 -1.330 -2.095 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.239 -4.789 -3.080 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.032 -4.538 -4.364 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.571 -4.335 -2.657 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.906 -0.237 -5.680 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.376 1.018 -6.291 1.00 0.25 C ATOM 1423 C PRO A 111 -9.821 1.331 -5.920 1.00 0.28 C ATOM 1424 O PRO A 111 -10.746 0.624 -6.323 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.241 0.746 -7.790 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.140 -0.253 -7.888 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.264 -1.122 -6.668 1.00 0.32 C ATOM 0 HA PRO A 111 -7.808 1.885 -5.953 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.169 0.357 -8.208 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.001 1.657 -8.339 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.229 -0.844 -8.799 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.168 0.239 -7.920 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.868 -2.008 -6.866 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.291 -1.470 -6.322 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.003 2.390 -5.143 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.309 2.717 -4.599 1.00 0.36 C ATOM 1437 C ILE A 112 -11.986 3.813 -5.417 1.00 0.52 C ATOM 1438 O ILE A 112 -11.323 4.676 -6.002 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.208 3.151 -3.115 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.603 3.338 -2.513 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.395 4.431 -2.980 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.591 3.734 -1.053 1.00 0.59 C ATOM 0 H ILE A 112 -9.260 3.036 -4.876 1.00 0.29 H new ATOM 0 HA ILE A 112 -11.917 1.814 -4.654 1.00 0.36 H new ATOM 0 HB ILE A 112 -10.696 2.361 -2.565 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.135 4.101 -3.082 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.163 2.410 -2.623 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.338 4.716 -1.930 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.389 4.266 -3.367 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.875 5.229 -3.547 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.615 3.848 -0.698 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.089 2.961 -0.471 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.060 4.679 -0.937 1.00 0.59 H new