USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=16 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 74:sc= 0.475 USER MOD Set 1.2: A 106 ASN : amide:sc= -0.389 K(o=0.086,f=-7.2!) USER MOD Set 2.1: A 44 THR OG1 : rot -126:sc= 1.22 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.397 K(o=1.6,f=-2.9) USER MOD Set 3.1: A 42 ASN : amide:sc= 0.639 K(o=0.64,f=0) USER MOD Set 3.2: A 75 ASN : amide:sc= 0 X(o=0.64,f=0.6) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.622 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -97:sc= 1.17 USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= -0.0227 (180deg=-0.219) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.002) 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 79:sc= 0.199 USER MOD Single : A 62 ASN : amide:sc= -0.0109 K(o=-0.011,f=-1.5!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ -159:sc= 1.16 (180deg=0.881) 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= -1.55! K(o=-1.6!,f=-0.28) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -4.14! K(o=-4.1!,f=-1) USER MOD Single : A 102 HIS : no HE2:sc= -0.945 X(o=-0.95,f=-1.1) USER MOD Single : A 110 THR OG1 : rot 180:sc= -0.226 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -9.005 5.727 3.984 1.00 0.59 N ATOM 374 CA VAL A 38 -8.625 5.392 2.626 1.00 0.45 C ATOM 375 C VAL A 38 -7.229 5.939 2.368 1.00 0.36 C ATOM 376 O VAL A 38 -6.780 6.827 3.076 1.00 0.41 O ATOM 377 CB VAL A 38 -9.642 5.978 1.619 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.181 5.806 0.182 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.995 5.323 1.819 1.00 0.54 C ATOM 0 HA VAL A 38 -8.623 4.310 2.496 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.722 7.049 1.808 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.925 6.231 -0.492 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.229 6.318 0.042 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.058 4.745 -0.036 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.709 5.738 1.108 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.906 4.249 1.659 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.344 5.511 2.835 1.00 0.54 H new ATOM 389 N TYR A 39 -6.525 5.406 1.390 1.00 0.31 N ATOM 390 CA TYR A 39 -5.168 5.854 1.137 1.00 0.28 C ATOM 391 C TYR A 39 -5.010 6.366 -0.281 1.00 0.24 C ATOM 392 O TYR A 39 -5.510 5.777 -1.235 1.00 0.28 O ATOM 393 CB TYR A 39 -4.173 4.731 1.406 1.00 0.33 C ATOM 394 CG TYR A 39 -4.179 4.247 2.839 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.074 3.273 3.260 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.292 4.769 3.770 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.085 2.832 4.568 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.296 4.334 5.082 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.194 3.366 5.474 1.00 0.46 C ATOM 400 OH TYR A 39 -4.203 2.929 6.779 1.00 0.52 O ATOM 0 H TYR A 39 -6.862 4.673 0.765 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.960 6.679 1.819 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.398 3.892 0.747 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.171 5.076 1.152 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.773 2.853 2.552 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.587 5.528 3.464 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -5.787 2.073 4.880 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.600 4.750 5.795 1.00 0.57 H new ATOM 0 HH TYR A 39 -3.513 3.404 7.288 1.00 0.52 H new ATOM 410 N CYS A 40 -4.316 7.476 -0.402 1.00 0.22 N ATOM 411 CA CYS A 40 -4.061 8.083 -1.693 1.00 0.22 C ATOM 412 C CYS A 40 -2.594 7.920 -2.052 1.00 0.22 C ATOM 413 O CYS A 40 -1.744 8.678 -1.587 1.00 0.30 O ATOM 414 CB CYS A 40 -4.430 9.561 -1.661 1.00 0.30 C ATOM 415 SG CYS A 40 -4.398 10.367 -3.290 1.00 0.82 S ATOM 0 H CYS A 40 -3.914 7.983 0.387 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.672 7.587 -2.447 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.427 9.667 -1.234 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.742 10.082 -0.996 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.727 11.618 -3.162 1.00 0.82 H new ATOM 420 N CYS A 41 -2.291 6.925 -2.863 1.00 0.18 N ATOM 421 CA CYS A 41 -0.914 6.615 -3.190 1.00 0.21 C ATOM 422 C CYS A 41 -0.577 7.217 -4.537 1.00 0.22 C ATOM 423 O CYS A 41 -1.376 7.158 -5.471 1.00 0.24 O ATOM 424 CB CYS A 41 -0.699 5.097 -3.222 1.00 0.20 C ATOM 425 SG CYS A 41 -1.264 4.204 -1.727 1.00 0.24 S ATOM 0 H CYS A 41 -2.980 6.318 -3.307 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.260 7.036 -2.427 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.220 4.690 -4.089 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.363 4.899 -3.366 1.00 0.20 H new ATOM 430 N ASN A 42 0.611 7.805 -4.628 1.00 0.25 N ATOM 431 CA ASN A 42 1.071 8.422 -5.870 1.00 0.30 C ATOM 432 C ASN A 42 1.105 7.386 -6.983 1.00 0.26 C ATOM 433 O ASN A 42 1.000 7.713 -8.163 1.00 0.32 O ATOM 434 CB ASN A 42 2.454 9.044 -5.680 1.00 0.38 C ATOM 435 CG ASN A 42 2.407 10.382 -4.964 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.232 11.428 -5.595 1.00 2.08 O ATOM 437 ND2 ASN A 42 2.586 10.374 -3.650 1.00 1.79 N ATOM 0 H ASN A 42 1.275 7.868 -3.856 1.00 0.25 H new ATOM 0 HA ASN A 42 0.375 9.214 -6.146 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.081 8.356 -5.113 1.00 0.38 H new ATOM 0 HB3 ASN A 42 2.925 9.175 -6.654 1.00 0.38 H new ATOM 0 HD21 ASN A 42 2.582 11.251 -3.129 1.00 1.79 H new ATOM 0 HD22 ASN A 42 2.728 9.491 -3.160 1.00 1.79 H new ATOM 444 N LYS A 43 1.235 6.137 -6.564 1.00 0.22 N ATOM 445 CA LYS A 43 1.223 4.980 -7.439 1.00 0.20 C ATOM 446 C LYS A 43 1.191 3.735 -6.573 1.00 0.18 C ATOM 447 O LYS A 43 1.939 3.640 -5.605 1.00 0.27 O ATOM 448 CB LYS A 43 2.474 4.954 -8.326 1.00 0.26 C ATOM 449 CG LYS A 43 2.222 5.361 -9.771 1.00 0.80 C ATOM 450 CD LYS A 43 1.460 4.291 -10.538 1.00 1.17 C ATOM 451 CE LYS A 43 2.303 3.040 -10.745 1.00 1.79 C ATOM 452 NZ LYS A 43 1.595 2.021 -11.560 1.00 2.58 N ATOM 0 H LYS A 43 1.355 5.896 -5.580 1.00 0.22 H new ATOM 0 HA LYS A 43 0.348 5.024 -8.088 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.223 5.620 -7.898 1.00 0.26 H new ATOM 0 HB3 LYS A 43 2.895 3.949 -8.311 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.658 6.294 -9.792 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.174 5.553 -10.265 1.00 0.80 H new ATOM 0 HD2 LYS A 43 0.551 4.032 -9.995 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.152 4.687 -11.506 1.00 1.17 H new ATOM 0 HE2 LYS A 43 3.238 3.310 -11.235 1.00 1.79 H new ATOM 0 HE3 LYS A 43 2.562 2.613 -9.776 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 2.204 1.186 -11.677 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 0.715 1.744 -11.081 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 1.370 2.419 -12.494 1.00 2.58 H new ATOM 466 N THR A 44 0.301 2.807 -6.855 1.00 0.15 N ATOM 467 CA THR A 44 0.370 1.534 -6.173 1.00 0.16 C ATOM 468 C THR A 44 1.309 0.599 -6.903 1.00 0.21 C ATOM 469 O THR A 44 1.579 0.775 -8.092 1.00 0.37 O ATOM 470 CB THR A 44 -1.002 0.876 -6.021 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.703 0.909 -7.268 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.797 1.576 -4.934 1.00 0.21 C ATOM 0 H THR A 44 -0.457 2.904 -7.531 1.00 0.15 H new ATOM 0 HA THR A 44 0.750 1.731 -5.171 1.00 0.16 H new ATOM 0 HB THR A 44 -0.869 -0.166 -5.731 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.584 1.318 -7.137 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.773 1.100 -4.833 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.260 1.506 -3.988 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.930 2.625 -5.199 1.00 0.21 H new ATOM 480 N GLU A 45 1.815 -0.377 -6.187 1.00 0.14 N ATOM 481 CA GLU A 45 2.744 -1.326 -6.759 1.00 0.19 C ATOM 482 C GLU A 45 2.186 -2.730 -6.617 1.00 0.16 C ATOM 483 O GLU A 45 1.615 -3.075 -5.581 1.00 0.15 O ATOM 484 CB GLU A 45 4.114 -1.218 -6.079 1.00 0.27 C ATOM 485 CG GLU A 45 5.232 -1.856 -6.883 1.00 0.51 C ATOM 486 CD GLU A 45 5.432 -1.188 -8.229 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.229 -0.230 -8.308 1.00 1.12 O ATOM 488 OE2 GLU A 45 4.797 -1.621 -9.215 1.00 1.07 O ATOM 0 H GLU A 45 1.599 -0.536 -5.203 1.00 0.14 H new ATOM 0 HA GLU A 45 2.876 -1.101 -7.817 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.348 -0.166 -5.914 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.064 -1.692 -5.099 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.160 -1.804 -6.314 1.00 0.51 H new ATOM 0 HG3 GLU A 45 5.009 -2.912 -7.034 1.00 0.51 H new ATOM 495 N ASP A 46 2.331 -3.525 -7.665 1.00 0.25 N ATOM 496 CA ASP A 46 1.818 -4.889 -7.668 1.00 0.27 C ATOM 497 C ASP A 46 2.588 -5.737 -6.683 1.00 0.28 C ATOM 498 O ASP A 46 3.749 -6.054 -6.919 1.00 0.34 O ATOM 499 CB ASP A 46 1.919 -5.523 -9.055 1.00 0.40 C ATOM 500 CG ASP A 46 0.882 -5.001 -10.021 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.293 -5.412 -9.922 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.232 -4.160 -10.872 1.00 1.77 O ATOM 0 H ASP A 46 2.801 -3.250 -8.528 1.00 0.25 H new ATOM 0 HA ASP A 46 0.767 -4.844 -7.381 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.913 -5.336 -9.462 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.810 -6.604 -8.963 1.00 0.40 H new ATOM 507 N SER A 47 1.935 -6.109 -5.589 1.00 0.28 N ATOM 508 CA SER A 47 2.579 -6.899 -4.541 1.00 0.37 C ATOM 509 C SER A 47 3.137 -8.207 -5.099 1.00 0.49 C ATOM 510 O SER A 47 4.072 -8.785 -4.545 1.00 0.68 O ATOM 511 CB SER A 47 1.591 -7.200 -3.413 1.00 0.48 C ATOM 512 OG SER A 47 0.536 -8.036 -3.859 1.00 0.92 O ATOM 0 H SER A 47 0.959 -5.877 -5.402 1.00 0.28 H new ATOM 0 HA SER A 47 3.407 -6.311 -4.145 1.00 0.37 H new ATOM 0 HB2 SER A 47 2.115 -7.682 -2.587 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.180 -6.267 -3.028 1.00 0.48 H new ATOM 0 HG SER A 47 -0.240 -7.486 -4.094 1.00 0.92 H new ATOM 518 N LYS A 48 2.568 -8.666 -6.206 1.00 0.43 N ATOM 519 CA LYS A 48 2.977 -9.925 -6.800 1.00 0.54 C ATOM 520 C LYS A 48 4.090 -9.719 -7.823 1.00 0.67 C ATOM 521 O LYS A 48 4.720 -10.674 -8.271 1.00 0.90 O ATOM 522 CB LYS A 48 1.782 -10.608 -7.454 1.00 0.52 C ATOM 523 CG LYS A 48 0.596 -10.762 -6.521 1.00 0.55 C ATOM 524 CD LYS A 48 0.923 -11.602 -5.293 1.00 1.39 C ATOM 525 CE LYS A 48 1.276 -13.034 -5.659 1.00 2.18 C ATOM 526 NZ LYS A 48 0.163 -13.724 -6.362 1.00 2.77 N ATOM 0 H LYS A 48 1.823 -8.183 -6.708 1.00 0.43 H new ATOM 0 HA LYS A 48 3.364 -10.563 -6.006 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.476 -10.032 -8.328 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.085 -11.592 -7.811 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.258 -9.776 -6.203 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.230 -11.223 -7.062 1.00 0.55 H new ATOM 0 HD2 LYS A 48 1.756 -11.149 -4.756 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.069 -11.601 -4.616 1.00 1.39 H new ATOM 0 HE2 LYS A 48 2.162 -13.037 -6.294 1.00 2.18 H new ATOM 0 HE3 LYS A 48 1.530 -13.586 -4.754 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 0.355 -14.746 -6.397 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -0.727 -13.556 -5.851 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 0.082 -13.354 -7.331 1.00 2.77 H new ATOM 540 N HIS A 49 4.330 -8.467 -8.193 1.00 0.61 N ATOM 541 CA HIS A 49 5.322 -8.149 -9.211 1.00 0.79 C ATOM 542 C HIS A 49 6.322 -7.124 -8.692 1.00 0.60 C ATOM 543 O HIS A 49 6.931 -6.384 -9.466 1.00 0.62 O ATOM 544 CB HIS A 49 4.641 -7.607 -10.464 1.00 1.05 C ATOM 545 CG HIS A 49 3.733 -8.586 -11.149 1.00 1.41 C ATOM 546 ND1 HIS A 49 4.113 -9.342 -12.236 1.00 1.95 N ATOM 547 CD2 HIS A 49 2.450 -8.928 -10.889 1.00 1.48 C ATOM 548 CE1 HIS A 49 3.103 -10.105 -12.613 1.00 2.33 C ATOM 549 NE2 HIS A 49 2.082 -9.874 -11.810 1.00 2.03 N ATOM 0 H HIS A 49 3.851 -7.656 -7.803 1.00 0.61 H new ATOM 0 HA HIS A 49 5.856 -9.067 -9.458 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.064 -6.722 -10.195 1.00 1.05 H new ATOM 0 HB3 HIS A 49 5.408 -7.286 -11.169 1.00 1.05 H new ATOM 0 HD2 HIS A 49 1.830 -8.529 -10.100 1.00 1.48 H new ATOM 0 HE1 HIS A 49 3.111 -10.801 -13.439 1.00 2.33 H new ATOM 0 HE2 HIS A 49 1.169 -10.325 -11.865 1.00 2.03 H new ATOM 558 N LEU A 50 6.477 -7.090 -7.379 1.00 0.50 N ATOM 559 CA LEU A 50 7.375 -6.149 -6.721 1.00 0.37 C ATOM 560 C LEU A 50 8.816 -6.333 -7.168 1.00 0.36 C ATOM 561 O LEU A 50 9.221 -7.407 -7.620 1.00 0.44 O ATOM 562 CB LEU A 50 7.314 -6.316 -5.203 1.00 0.40 C ATOM 563 CG LEU A 50 5.966 -6.009 -4.558 1.00 0.45 C ATOM 564 CD1 LEU A 50 6.035 -6.241 -3.063 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.545 -4.583 -4.865 1.00 1.16 C ATOM 0 H LEU A 50 5.985 -7.712 -6.738 1.00 0.50 H new ATOM 0 HA LEU A 50 7.042 -5.150 -7.003 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.588 -7.342 -4.957 1.00 0.40 H new ATOM 0 HB3 LEU A 50 8.067 -5.668 -4.754 1.00 0.40 H new ATOM 0 HG LEU A 50 5.216 -6.682 -4.975 1.00 0.45 H new ATOM 0 HD11 LEU A 50 5.067 -6.018 -2.615 1.00 1.04 H new ATOM 0 HD12 LEU A 50 6.294 -7.282 -2.868 1.00 1.04 H new ATOM 0 HD13 LEU A 50 6.794 -5.590 -2.628 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.581 -4.380 -4.398 1.00 1.16 H new ATOM 0 HD22 LEU A 50 6.291 -3.891 -4.474 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.460 -4.453 -5.944 1.00 1.16 H new ATOM 577 N ASP A 51 9.582 -5.270 -7.023 1.00 0.36 N ATOM 578 CA ASP A 51 11.004 -5.295 -7.315 1.00 0.44 C ATOM 579 C ASP A 51 11.788 -5.439 -6.029 1.00 0.37 C ATOM 580 O ASP A 51 11.223 -5.278 -4.944 1.00 0.35 O ATOM 581 CB ASP A 51 11.440 -4.020 -8.033 1.00 0.59 C ATOM 582 CG ASP A 51 10.989 -3.978 -9.476 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.563 -4.713 -10.304 1.00 1.81 O ATOM 584 OD2 ASP A 51 10.057 -3.206 -9.790 1.00 1.28 O ATOM 0 H ASP A 51 9.238 -4.366 -6.700 1.00 0.36 H new ATOM 0 HA ASP A 51 11.201 -6.146 -7.968 1.00 0.44 H new ATOM 0 HB2 ASP A 51 11.037 -3.155 -7.506 1.00 0.59 H new ATOM 0 HB3 ASP A 51 12.526 -3.940 -7.994 1.00 0.59 H new ATOM 589 N LYS A 52 13.078 -5.712 -6.130 1.00 0.38 N ATOM 590 CA LYS A 52 13.899 -5.896 -4.941 1.00 0.36 C ATOM 591 C LYS A 52 13.926 -4.621 -4.109 1.00 0.30 C ATOM 592 O LYS A 52 13.966 -4.671 -2.886 1.00 0.30 O ATOM 593 CB LYS A 52 15.328 -6.316 -5.296 1.00 0.47 C ATOM 594 CG LYS A 52 15.447 -7.732 -5.849 1.00 1.21 C ATOM 595 CD LYS A 52 14.954 -7.824 -7.283 1.00 2.20 C ATOM 596 CE LYS A 52 14.969 -9.253 -7.788 1.00 2.80 C ATOM 597 NZ LYS A 52 14.589 -9.335 -9.221 1.00 3.23 N ATOM 0 H LYS A 52 13.578 -5.811 -7.014 1.00 0.38 H new ATOM 0 HA LYS A 52 13.448 -6.698 -4.357 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.728 -5.617 -6.031 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.951 -6.233 -4.405 1.00 0.47 H new ATOM 0 HG2 LYS A 52 16.487 -8.054 -5.802 1.00 1.21 H new ATOM 0 HG3 LYS A 52 14.873 -8.415 -5.223 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.941 -7.426 -7.346 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.581 -7.204 -7.924 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.964 -9.677 -7.651 1.00 2.80 H new ATOM 0 HE3 LYS A 52 14.281 -9.856 -7.194 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 14.611 -10.328 -9.530 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 13.630 -8.954 -9.348 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 15.260 -8.781 -9.790 1.00 3.23 H new ATOM 611 N GLY A 53 13.875 -3.481 -4.788 1.00 0.34 N ATOM 612 CA GLY A 53 13.881 -2.202 -4.107 1.00 0.31 C ATOM 613 C GLY A 53 12.685 -2.019 -3.195 1.00 0.27 C ATOM 614 O GLY A 53 12.805 -1.427 -2.123 1.00 0.25 O ATOM 0 H GLY A 53 13.829 -3.421 -5.805 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.796 -2.111 -3.522 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.895 -1.401 -4.847 1.00 0.31 H new ATOM 618 N THR A 54 11.531 -2.530 -3.610 1.00 0.27 N ATOM 619 CA THR A 54 10.330 -2.433 -2.791 1.00 0.25 C ATOM 620 C THR A 54 10.308 -3.538 -1.749 1.00 0.20 C ATOM 621 O THR A 54 9.988 -3.297 -0.584 1.00 0.17 O ATOM 622 CB THR A 54 9.039 -2.494 -3.631 1.00 0.29 C ATOM 623 OG1 THR A 54 9.108 -1.538 -4.698 1.00 0.36 O ATOM 624 CG2 THR A 54 7.818 -2.207 -2.761 1.00 0.25 C ATOM 0 H THR A 54 11.403 -3.011 -4.500 1.00 0.27 H new ATOM 0 HA THR A 54 10.362 -1.461 -2.300 1.00 0.25 H new ATOM 0 HB THR A 54 8.943 -3.497 -4.047 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.286 -1.582 -5.230 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.917 -2.255 -3.372 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.756 -2.949 -1.965 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.908 -1.212 -2.324 1.00 0.25 H new ATOM 632 N THR A 55 10.661 -4.745 -2.176 1.00 0.22 N ATOM 633 CA THR A 55 10.806 -5.868 -1.266 1.00 0.21 C ATOM 634 C THR A 55 11.777 -5.510 -0.143 1.00 0.19 C ATOM 635 O THR A 55 11.620 -5.945 0.997 1.00 0.19 O ATOM 636 CB THR A 55 11.311 -7.114 -2.017 1.00 0.26 C ATOM 637 OG1 THR A 55 10.352 -7.505 -3.011 1.00 0.30 O ATOM 638 CG2 THR A 55 11.565 -8.267 -1.063 1.00 0.29 C ATOM 0 H THR A 55 10.852 -4.969 -3.153 1.00 0.22 H new ATOM 0 HA THR A 55 9.829 -6.092 -0.838 1.00 0.21 H new ATOM 0 HB THR A 55 12.255 -6.860 -2.500 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.435 -6.921 -3.794 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.920 -9.132 -1.624 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.318 -7.975 -0.331 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.639 -8.524 -0.548 1.00 0.29 H new ATOM 646 N ALA A 56 12.765 -4.693 -0.482 1.00 0.19 N ATOM 647 CA ALA A 56 13.736 -4.198 0.478 1.00 0.20 C ATOM 648 C ALA A 56 13.059 -3.485 1.639 1.00 0.18 C ATOM 649 O ALA A 56 13.282 -3.835 2.794 1.00 0.20 O ATOM 650 CB ALA A 56 14.715 -3.264 -0.211 1.00 0.23 C ATOM 0 H ALA A 56 12.914 -4.355 -1.433 1.00 0.19 H new ATOM 0 HA ALA A 56 14.276 -5.054 0.883 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.440 -2.897 0.515 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.235 -3.802 -1.003 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.173 -2.421 -0.641 1.00 0.23 H new ATOM 656 N LEU A 57 12.222 -2.493 1.330 1.00 0.16 N ATOM 657 CA LEU A 57 11.538 -1.719 2.372 1.00 0.15 C ATOM 658 C LEU A 57 10.712 -2.639 3.239 1.00 0.14 C ATOM 659 O LEU A 57 10.754 -2.568 4.467 1.00 0.16 O ATOM 660 CB LEU A 57 10.600 -0.656 1.793 1.00 0.18 C ATOM 661 CG LEU A 57 11.227 0.420 0.907 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.744 0.418 1.000 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.774 0.225 -0.526 1.00 0.24 C ATOM 0 H LEU A 57 12.002 -2.207 0.376 1.00 0.16 H new ATOM 0 HA LEU A 57 12.317 -1.222 2.950 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.830 -1.165 1.213 1.00 0.18 H new ATOM 0 HB3 LEU A 57 10.098 -0.160 2.624 1.00 0.18 H new ATOM 0 HG LEU A 57 10.890 1.394 1.263 1.00 0.22 H new ATOM 0 HD11 LEU A 57 13.149 1.198 0.355 1.00 0.23 H new ATOM 0 HD12 LEU A 57 13.046 0.606 2.030 1.00 0.23 H new ATOM 0 HD13 LEU A 57 13.127 -0.552 0.681 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.222 0.993 -1.157 1.00 0.24 H new ATOM 0 HD22 LEU A 57 11.086 -0.759 -0.876 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.688 0.301 -0.578 1.00 0.24 H new ATOM 675 N LEU A 58 9.961 -3.500 2.580 1.00 0.12 N ATOM 676 CA LEU A 58 9.120 -4.463 3.266 1.00 0.13 C ATOM 677 C LEU A 58 9.966 -5.362 4.149 1.00 0.15 C ATOM 678 O LEU A 58 9.598 -5.657 5.282 1.00 0.18 O ATOM 679 CB LEU A 58 8.358 -5.293 2.242 1.00 0.15 C ATOM 680 CG LEU A 58 7.693 -4.481 1.127 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.049 -5.409 0.122 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.658 -3.520 1.694 1.00 0.18 C ATOM 0 H LEU A 58 9.916 -3.552 1.562 1.00 0.12 H new ATOM 0 HA LEU A 58 8.407 -3.932 3.897 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.045 -6.009 1.791 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.591 -5.869 2.760 1.00 0.15 H new ATOM 0 HG LEU A 58 8.463 -3.893 0.627 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.579 -4.821 -0.667 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.809 -6.058 -0.313 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.294 -6.017 0.620 1.00 0.17 H new ATOM 0 HD21 LEU A 58 6.201 -2.956 0.881 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.889 -4.084 2.222 1.00 0.18 H new ATOM 0 HD23 LEU A 58 7.142 -2.831 2.386 1.00 0.18 H new ATOM 694 N GLY A 59 11.107 -5.780 3.620 1.00 0.16 N ATOM 695 CA GLY A 59 12.046 -6.565 4.389 1.00 0.21 C ATOM 696 C GLY A 59 12.564 -5.814 5.603 1.00 0.22 C ATOM 697 O GLY A 59 12.767 -6.406 6.660 1.00 0.26 O ATOM 0 H GLY A 59 11.399 -5.586 2.662 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.565 -7.488 4.713 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.885 -6.849 3.754 1.00 0.21 H new ATOM 701 N LEU A 60 12.770 -4.503 5.450 1.00 0.20 N ATOM 702 CA LEU A 60 13.223 -3.655 6.555 1.00 0.23 C ATOM 703 C LEU A 60 12.202 -3.674 7.680 1.00 0.22 C ATOM 704 O LEU A 60 12.543 -3.692 8.864 1.00 0.31 O ATOM 705 CB LEU A 60 13.412 -2.202 6.095 1.00 0.24 C ATOM 706 CG LEU A 60 14.308 -1.997 4.874 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.643 -0.526 4.699 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.568 -2.833 5.003 1.00 0.34 C ATOM 0 H LEU A 60 12.630 -4.006 4.570 1.00 0.20 H new ATOM 0 HA LEU A 60 14.177 -4.049 6.904 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.431 -1.781 5.876 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.826 -1.630 6.925 1.00 0.24 H new ATOM 0 HG LEU A 60 13.770 -2.325 3.984 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.282 -0.400 3.825 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.723 0.043 4.562 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.165 -0.164 5.585 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.198 -2.679 4.127 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.112 -2.535 5.899 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.300 -3.887 5.076 1.00 0.34 H new ATOM 720 N LEU A 61 10.949 -3.661 7.279 1.00 0.19 N ATOM 721 CA LEU A 61 9.828 -3.597 8.211 1.00 0.23 C ATOM 722 C LEU A 61 9.360 -4.994 8.604 1.00 0.27 C ATOM 723 O LEU A 61 8.402 -5.147 9.363 1.00 0.36 O ATOM 724 CB LEU A 61 8.691 -2.817 7.565 1.00 0.24 C ATOM 725 CG LEU A 61 9.090 -1.431 7.062 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.299 -1.072 5.825 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.881 -0.382 8.139 1.00 0.27 C ATOM 0 H LEU A 61 10.671 -3.694 6.298 1.00 0.19 H new ATOM 0 HA LEU A 61 10.151 -3.091 9.121 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.297 -3.395 6.729 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.882 -2.710 8.288 1.00 0.24 H new ATOM 0 HG LEU A 61 10.150 -1.455 6.809 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.595 -0.082 5.479 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.496 -1.804 5.042 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.235 -1.071 6.061 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.172 0.596 7.756 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.830 -0.360 8.427 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.490 -0.627 9.009 1.00 0.27 H new ATOM 739 N ASN A 62 10.039 -6.000 8.058 1.00 0.24 N ATOM 740 CA ASN A 62 9.800 -7.405 8.400 1.00 0.30 C ATOM 741 C ASN A 62 8.446 -7.878 7.887 1.00 0.28 C ATOM 742 O ASN A 62 7.771 -8.693 8.522 1.00 0.34 O ATOM 743 CB ASN A 62 9.905 -7.639 9.912 1.00 0.41 C ATOM 744 CG ASN A 62 11.324 -7.529 10.440 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.138 -6.752 9.938 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.633 -8.306 11.467 1.00 1.87 N ATOM 0 H ASN A 62 10.774 -5.866 7.363 1.00 0.24 H new ATOM 0 HA ASN A 62 10.577 -7.991 7.909 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.275 -6.915 10.429 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.513 -8.628 10.148 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.570 -8.273 11.868 1.00 1.87 H new ATOM 0 HD22 ASN A 62 10.934 -8.938 11.857 1.00 1.87 H new ATOM 753 N ILE A 63 8.048 -7.359 6.738 1.00 0.23 N ATOM 754 CA ILE A 63 6.813 -7.764 6.094 1.00 0.24 C ATOM 755 C ILE A 63 7.067 -8.953 5.181 1.00 0.24 C ATOM 756 O ILE A 63 8.146 -9.083 4.600 1.00 0.23 O ATOM 757 CB ILE A 63 6.220 -6.600 5.279 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.010 -5.399 6.193 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.910 -7.002 4.612 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.899 -4.099 5.445 1.00 0.22 C ATOM 0 H ILE A 63 8.571 -6.647 6.228 1.00 0.23 H new ATOM 0 HA ILE A 63 6.099 -8.049 6.867 1.00 0.24 H new ATOM 0 HB ILE A 63 6.921 -6.335 4.487 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.105 -5.551 6.781 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.840 -5.336 6.897 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.517 -6.159 4.044 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.087 -7.841 3.939 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.188 -7.294 5.375 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.751 -3.283 6.153 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.814 -3.926 4.879 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.052 -4.144 4.761 1.00 0.22 H new ATOM 772 N LYS A 64 6.079 -9.818 5.069 1.00 0.29 N ATOM 773 CA LYS A 64 6.191 -10.995 4.230 1.00 0.31 C ATOM 774 C LYS A 64 5.472 -10.763 2.904 1.00 0.29 C ATOM 775 O LYS A 64 4.264 -10.530 2.862 1.00 0.31 O ATOM 776 CB LYS A 64 5.654 -12.246 4.944 1.00 0.41 C ATOM 777 CG LYS A 64 4.258 -12.104 5.539 1.00 0.87 C ATOM 778 CD LYS A 64 4.274 -11.447 6.908 1.00 0.85 C ATOM 779 CE LYS A 64 2.879 -11.386 7.505 1.00 1.65 C ATOM 780 NZ LYS A 64 2.868 -10.709 8.826 1.00 2.22 N ATOM 0 H LYS A 64 5.185 -9.727 5.551 1.00 0.29 H new ATOM 0 HA LYS A 64 7.247 -11.172 4.025 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.647 -13.074 4.236 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.346 -12.515 5.742 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.637 -11.515 4.864 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.798 -13.089 5.618 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.933 -12.004 7.574 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.681 -10.439 6.826 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.215 -10.857 6.821 1.00 1.65 H new ATOM 0 HE3 LYS A 64 2.486 -12.397 7.613 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.897 -10.689 9.198 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 3.481 -11.227 9.487 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 3.218 -9.735 8.720 1.00 2.22 H new ATOM 794 N ILE A 65 6.240 -10.832 1.828 1.00 0.26 N ATOM 795 CA ILE A 65 5.750 -10.514 0.494 1.00 0.25 C ATOM 796 C ILE A 65 4.796 -11.600 -0.013 1.00 0.29 C ATOM 797 O ILE A 65 3.844 -11.315 -0.742 1.00 0.27 O ATOM 798 CB ILE A 65 6.926 -10.322 -0.509 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.688 -9.015 -0.244 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.426 -10.314 -1.941 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.388 -8.942 1.099 1.00 0.24 C ATOM 0 H ILE A 65 7.221 -11.110 1.854 1.00 0.26 H new ATOM 0 HA ILE A 65 5.202 -9.574 0.563 1.00 0.25 H new ATOM 0 HB ILE A 65 7.602 -11.164 -0.362 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.430 -8.878 -1.031 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.988 -8.183 -0.318 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.268 -10.178 -2.620 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.933 -11.261 -2.159 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.717 -9.497 -2.074 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.897 -7.983 1.192 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.653 -9.042 1.898 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.117 -9.749 1.173 1.00 0.24 H new ATOM 813 N GLY A 66 5.032 -12.836 0.409 1.00 0.38 N ATOM 814 CA GLY A 66 4.211 -13.948 -0.038 1.00 0.46 C ATOM 815 C GLY A 66 2.813 -13.921 0.554 1.00 0.49 C ATOM 816 O GLY A 66 1.910 -14.609 0.073 1.00 0.57 O ATOM 0 H GLY A 66 5.779 -13.090 1.055 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.141 -13.928 -1.126 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.698 -14.885 0.233 1.00 0.46 H new ATOM 820 N ASP A 67 2.627 -13.122 1.599 1.00 0.47 N ATOM 821 CA ASP A 67 1.325 -13.012 2.250 1.00 0.52 C ATOM 822 C ASP A 67 0.551 -11.821 1.699 1.00 0.45 C ATOM 823 O ASP A 67 -0.658 -11.706 1.900 1.00 0.53 O ATOM 824 CB ASP A 67 1.494 -12.866 3.762 1.00 0.64 C ATOM 825 CG ASP A 67 0.171 -12.862 4.503 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.361 -13.953 4.785 1.00 0.86 O ATOM 827 OD2 ASP A 67 -0.342 -11.765 4.807 1.00 0.85 O ATOM 0 H ASP A 67 3.358 -12.543 2.013 1.00 0.47 H new ATOM 0 HA ASP A 67 0.763 -13.923 2.044 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.112 -13.683 4.135 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.028 -11.940 3.976 1.00 0.64 H new ATOM 832 N LEU A 68 1.254 -10.949 0.986 1.00 0.36 N ATOM 833 CA LEU A 68 0.651 -9.748 0.423 1.00 0.32 C ATOM 834 C LEU A 68 -0.508 -10.102 -0.495 1.00 0.35 C ATOM 835 O LEU A 68 -0.456 -11.079 -1.242 1.00 0.46 O ATOM 836 CB LEU A 68 1.703 -8.936 -0.328 1.00 0.26 C ATOM 837 CG LEU A 68 2.798 -8.349 0.559 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.812 -7.585 -0.273 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.184 -7.453 1.620 1.00 0.35 C ATOM 0 H LEU A 68 2.248 -11.053 0.783 1.00 0.36 H new ATOM 0 HA LEU A 68 0.259 -9.143 1.240 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.166 -9.573 -1.082 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.207 -8.123 -0.858 1.00 0.26 H new ATOM 0 HG LEU A 68 3.321 -9.166 1.055 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.583 -7.175 0.379 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.270 -8.259 -0.997 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.312 -6.772 -0.799 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.973 -7.039 2.248 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.639 -6.641 1.139 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.499 -8.035 2.236 1.00 0.35 H new ATOM 851 N LYS A 69 -1.560 -9.301 -0.411 1.00 0.33 N ATOM 852 CA LYS A 69 -2.812 -9.609 -1.068 1.00 0.40 C ATOM 853 C LYS A 69 -2.934 -8.943 -2.436 1.00 0.35 C ATOM 854 O LYS A 69 -2.759 -9.589 -3.470 1.00 0.62 O ATOM 855 CB LYS A 69 -3.964 -9.180 -0.172 1.00 0.48 C ATOM 856 CG LYS A 69 -3.927 -9.796 1.218 1.00 0.69 C ATOM 857 CD LYS A 69 -3.908 -11.314 1.164 1.00 1.45 C ATOM 858 CE LYS A 69 -3.944 -11.926 2.557 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.861 -11.403 3.433 1.00 2.01 N ATOM 0 H LYS A 69 -1.566 -8.425 0.112 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.844 -10.685 -1.238 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.953 -8.094 -0.078 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.905 -9.449 -0.653 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -3.044 -9.440 1.749 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.796 -9.464 1.786 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -4.763 -11.669 0.588 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.011 -11.649 0.642 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.911 -11.720 3.017 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.853 -13.009 2.478 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.693 -12.070 4.213 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -1.988 -11.293 2.878 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -3.143 -10.480 3.821 1.00 2.01 H new ATOM 873 N ASP A 70 -3.240 -7.652 -2.441 1.00 0.22 N ATOM 874 CA ASP A 70 -3.517 -6.943 -3.686 1.00 0.18 C ATOM 875 C ASP A 70 -2.351 -6.064 -4.112 1.00 0.15 C ATOM 876 O ASP A 70 -1.389 -6.540 -4.708 1.00 0.21 O ATOM 877 CB ASP A 70 -4.790 -6.108 -3.556 1.00 0.23 C ATOM 878 CG ASP A 70 -6.045 -6.937 -3.717 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.511 -7.093 -4.865 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.566 -7.441 -2.701 1.00 1.07 O ATOM 0 H ASP A 70 -3.303 -7.076 -1.602 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.662 -7.695 -4.461 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.803 -5.620 -2.581 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.781 -5.318 -4.307 1.00 0.23 H new ATOM 885 N LEU A 71 -2.440 -4.778 -3.816 1.00 0.14 N ATOM 886 CA LEU A 71 -1.364 -3.857 -4.140 1.00 0.13 C ATOM 887 C LEU A 71 -0.642 -3.398 -2.895 1.00 0.13 C ATOM 888 O LEU A 71 -1.090 -3.625 -1.768 1.00 0.15 O ATOM 889 CB LEU A 71 -1.876 -2.604 -4.856 1.00 0.12 C ATOM 890 CG LEU A 71 -2.357 -2.761 -6.299 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.528 -3.787 -7.052 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.838 -3.096 -6.339 1.00 0.12 C ATOM 0 H LEU A 71 -3.242 -4.350 -3.354 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.689 -4.409 -4.795 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.699 -2.195 -4.270 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.078 -1.862 -4.847 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.219 -1.806 -6.806 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.897 -3.874 -8.074 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.485 -3.471 -7.068 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.606 -4.754 -6.555 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.159 -3.203 -7.375 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.014 -4.030 -5.806 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.405 -2.295 -5.865 1.00 0.12 H new ATOM 904 N VAL A 72 0.480 -2.749 -3.131 1.00 0.14 N ATOM 905 CA VAL A 72 1.170 -1.986 -2.112 1.00 0.14 C ATOM 906 C VAL A 72 1.170 -0.537 -2.574 1.00 0.14 C ATOM 907 O VAL A 72 0.831 -0.267 -3.722 1.00 0.16 O ATOM 908 CB VAL A 72 2.624 -2.496 -1.848 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.817 -3.910 -2.371 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.685 -1.554 -2.409 1.00 0.21 C ATOM 0 H VAL A 72 0.941 -2.736 -4.041 1.00 0.14 H new ATOM 0 HA VAL A 72 0.654 -2.099 -1.158 1.00 0.14 H new ATOM 0 HB VAL A 72 2.756 -2.512 -0.766 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.838 -4.235 -2.172 1.00 0.25 H new ATOM 0 HG12 VAL A 72 2.118 -4.581 -1.871 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.633 -3.929 -3.445 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.676 -1.956 -2.198 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.554 -1.459 -3.487 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.584 -0.574 -1.943 1.00 0.21 H new ATOM 920 N GLY A 73 1.522 0.389 -1.715 1.00 0.15 N ATOM 921 CA GLY A 73 1.513 1.776 -2.113 1.00 0.18 C ATOM 922 C GLY A 73 2.716 2.515 -1.597 1.00 0.22 C ATOM 923 O GLY A 73 2.944 2.555 -0.393 1.00 0.37 O ATOM 0 H GLY A 73 1.813 0.213 -0.753 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.486 1.841 -3.201 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.606 2.254 -1.742 1.00 0.18 H new ATOM 927 N LEU A 74 3.504 3.095 -2.491 1.00 0.15 N ATOM 928 CA LEU A 74 4.678 3.820 -2.051 1.00 0.15 C ATOM 929 C LEU A 74 4.343 5.291 -1.898 1.00 0.14 C ATOM 930 O LEU A 74 3.633 5.867 -2.728 1.00 0.16 O ATOM 931 CB LEU A 74 5.910 3.581 -2.971 1.00 0.20 C ATOM 932 CG LEU A 74 6.039 4.380 -4.290 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.773 4.303 -5.127 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.459 5.832 -4.038 1.00 0.29 C ATOM 0 H LEU A 74 3.355 3.078 -3.500 1.00 0.15 H new ATOM 0 HA LEU A 74 4.972 3.432 -1.076 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.804 3.780 -2.379 1.00 0.20 H new ATOM 0 HB3 LEU A 74 5.926 2.522 -3.227 1.00 0.20 H new ATOM 0 HG LEU A 74 6.835 3.909 -4.867 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.907 4.878 -6.043 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.565 3.263 -5.378 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.937 4.713 -4.561 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.538 6.358 -4.989 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.713 6.323 -3.413 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.425 5.849 -3.533 1.00 0.29 H new ATOM 946 N ASN A 75 4.814 5.867 -0.799 1.00 0.18 N ATOM 947 CA ASN A 75 4.654 7.290 -0.529 1.00 0.20 C ATOM 948 C ASN A 75 3.184 7.674 -0.640 1.00 0.22 C ATOM 949 O ASN A 75 2.779 8.475 -1.486 1.00 0.28 O ATOM 950 CB ASN A 75 5.516 8.090 -1.498 1.00 0.25 C ATOM 951 CG ASN A 75 5.855 9.464 -0.982 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.185 10.449 -1.292 1.00 1.85 O ATOM 953 ND2 ASN A 75 6.897 9.533 -0.175 1.00 0.92 N ATOM 0 H ASN A 75 5.317 5.361 -0.070 1.00 0.18 H new ATOM 0 HA ASN A 75 4.982 7.516 0.485 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.438 7.543 -1.693 1.00 0.25 H new ATOM 0 HB3 ASN A 75 4.993 8.183 -2.450 1.00 0.25 H new ATOM 0 HD21 ASN A 75 7.177 10.430 0.220 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.422 8.689 0.053 1.00 0.92 H new ATOM 960 N CYS A 76 2.390 7.059 0.214 1.00 0.24 N ATOM 961 CA CYS A 76 0.953 7.162 0.147 1.00 0.28 C ATOM 962 C CYS A 76 0.429 8.102 1.221 1.00 0.33 C ATOM 963 O CYS A 76 0.984 8.184 2.319 1.00 0.39 O ATOM 964 CB CYS A 76 0.354 5.766 0.309 1.00 0.33 C ATOM 965 SG CYS A 76 -1.365 5.606 -0.256 1.00 1.12 S ATOM 0 H CYS A 76 2.729 6.472 0.976 1.00 0.24 H new ATOM 0 HA CYS A 76 0.661 7.575 -0.819 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.970 5.055 -0.241 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.404 5.484 1.361 1.00 0.33 H new ATOM 970 N SER A 77 -0.634 8.811 0.895 1.00 0.35 N ATOM 971 CA SER A 77 -1.229 9.775 1.803 1.00 0.39 C ATOM 972 C SER A 77 -2.484 9.190 2.445 1.00 0.38 C ATOM 973 O SER A 77 -3.489 8.973 1.765 1.00 0.37 O ATOM 974 CB SER A 77 -1.572 11.056 1.039 1.00 0.43 C ATOM 975 OG SER A 77 -0.463 11.502 0.271 1.00 1.26 O ATOM 0 H SER A 77 -1.109 8.736 -0.004 1.00 0.35 H new ATOM 0 HA SER A 77 -0.515 10.011 2.592 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.424 10.876 0.384 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.869 11.834 1.742 1.00 0.43 H new ATOM 0 HG SER A 77 -0.706 12.321 -0.210 1.00 1.26 H new ATOM 981 N PRO A 78 -2.435 8.888 3.752 1.00 0.44 N ATOM 982 CA PRO A 78 -3.579 8.340 4.482 1.00 0.46 C ATOM 983 C PRO A 78 -4.702 9.355 4.642 1.00 0.47 C ATOM 984 O PRO A 78 -4.519 10.424 5.228 1.00 0.54 O ATOM 985 CB PRO A 78 -3.002 7.958 5.853 1.00 0.56 C ATOM 986 CG PRO A 78 -1.520 8.020 5.693 1.00 0.61 C ATOM 987 CD PRO A 78 -1.264 9.040 4.625 1.00 0.56 C ATOM 0 HA PRO A 78 -4.025 7.498 3.952 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.342 8.646 6.627 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.323 6.960 6.150 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.038 8.304 6.628 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.117 7.048 5.409 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.192 10.047 5.035 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.333 8.845 4.093 1.00 0.56 H new ATOM 995 N LEU A 79 -5.864 9.015 4.116 1.00 0.44 N ATOM 996 CA LEU A 79 -7.019 9.883 4.186 1.00 0.49 C ATOM 997 C LEU A 79 -7.889 9.480 5.371 1.00 0.57 C ATOM 998 O LEU A 79 -8.808 8.673 5.234 1.00 0.60 O ATOM 999 CB LEU A 79 -7.818 9.771 2.886 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.969 9.755 1.609 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.830 9.457 0.396 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.228 11.072 1.428 1.00 0.86 C ATOM 0 H LEU A 79 -6.031 8.133 3.631 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.695 10.915 4.319 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.415 8.860 2.920 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.515 10.607 2.831 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.228 8.962 1.709 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -7.208 9.450 -0.499 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.303 8.482 0.516 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.598 10.224 0.298 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.634 11.033 0.515 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.948 11.888 1.358 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.571 11.240 2.281 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.882 11.809 -6.138 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.218 10.664 -6.733 1.00 0.45 C ATOM 1145 C ALA A 91 -4.168 9.471 -6.771 1.00 0.39 C ATOM 1146 O ALA A 91 -5.387 9.644 -6.710 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.948 10.328 -5.965 1.00 0.45 C ATOM 0 HA ALA A 91 -2.935 10.910 -7.757 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.462 9.467 -6.424 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.271 11.182 -5.989 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.200 10.094 -4.931 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.619 8.269 -6.863 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.424 7.076 -6.986 1.00 0.26 C ATOM 1155 C GLN A 92 -4.955 6.658 -5.617 1.00 0.22 C ATOM 1156 O GLN A 92 -4.198 6.475 -4.666 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.590 5.986 -7.668 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.701 4.612 -7.053 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.214 3.525 -7.985 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.690 2.392 -7.933 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.270 3.860 -8.853 1.00 0.78 N ATOM 0 H GLN A 92 -2.613 8.100 -6.854 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.299 7.261 -7.609 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.889 5.923 -8.714 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.543 6.289 -7.653 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -3.123 4.582 -6.130 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.740 4.419 -6.785 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.901 4.811 -8.864 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.912 3.167 -9.510 1.00 0.78 H new ATOM 1170 N THR A 93 -6.265 6.534 -5.524 1.00 0.18 N ATOM 1171 CA THR A 93 -6.921 6.324 -4.252 1.00 0.17 C ATOM 1172 C THR A 93 -7.301 4.858 -4.072 1.00 0.17 C ATOM 1173 O THR A 93 -8.116 4.310 -4.820 1.00 0.21 O ATOM 1174 CB THR A 93 -8.171 7.214 -4.147 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.059 8.290 -5.089 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.308 7.795 -2.749 1.00 0.29 C ATOM 0 H THR A 93 -6.898 6.576 -6.322 1.00 0.18 H new ATOM 0 HA THR A 93 -6.225 6.596 -3.459 1.00 0.17 H new ATOM 0 HB THR A 93 -9.050 6.606 -4.361 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.853 8.861 -5.029 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.199 8.420 -2.701 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.394 6.985 -2.025 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.429 8.397 -2.517 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.700 4.230 -3.081 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.905 2.816 -2.827 1.00 0.16 C ATOM 1186 C VAL A 94 -7.286 2.560 -1.373 1.00 0.19 C ATOM 1187 O VAL A 94 -7.126 3.420 -0.507 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.647 1.989 -3.160 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.437 1.896 -4.661 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.423 2.588 -2.488 1.00 0.18 C ATOM 0 H VAL A 94 -6.058 4.683 -2.431 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.722 2.504 -3.477 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.796 0.980 -2.777 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.543 1.307 -4.868 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.301 1.416 -5.120 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.316 2.897 -5.074 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.544 1.992 -2.734 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.278 3.609 -2.840 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.567 2.593 -1.408 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.793 1.371 -1.125 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.166 0.947 0.210 1.00 0.24 C ATOM 1202 C CYS A 95 -7.164 -0.093 0.687 1.00 0.20 C ATOM 1203 O CYS A 95 -7.110 -1.195 0.150 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.581 0.363 0.194 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.260 -0.024 1.837 1.00 0.71 S ATOM 0 H CYS A 95 -7.959 0.668 -1.845 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.157 1.798 0.891 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.246 1.070 -0.302 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.578 -0.547 -0.407 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.459 -0.509 1.708 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.356 0.270 1.669 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.259 -0.582 2.106 1.00 0.21 C ATOM 1212 C CYS A 96 -5.507 -1.098 3.516 1.00 0.22 C ATOM 1213 O CYS A 96 -6.088 -0.404 4.351 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.950 0.200 2.039 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.700 1.061 0.451 1.00 0.61 S ATOM 0 H CYS A 96 -6.438 1.149 2.180 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.192 -1.445 1.443 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.931 0.931 2.847 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.118 -0.484 2.208 1.00 0.27 H new ATOM 1220 N THR A 97 -5.049 -2.320 3.777 1.00 0.20 N ATOM 1221 CA THR A 97 -5.366 -3.003 5.023 1.00 0.24 C ATOM 1222 C THR A 97 -4.460 -2.533 6.159 1.00 0.25 C ATOM 1223 O THR A 97 -4.818 -2.648 7.330 1.00 0.32 O ATOM 1224 CB THR A 97 -5.263 -4.542 4.860 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.779 -5.207 6.022 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.826 -4.984 4.623 1.00 0.28 C ATOM 0 H THR A 97 -4.458 -2.855 3.141 1.00 0.20 H new ATOM 0 HA THR A 97 -6.395 -2.750 5.278 1.00 0.24 H new ATOM 0 HB THR A 97 -5.858 -4.816 3.988 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.708 -6.177 5.902 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.792 -6.068 4.513 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.446 -4.515 3.715 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.209 -4.686 5.471 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.292 -2.004 5.799 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.321 -1.494 6.770 1.00 0.24 C ATOM 1236 C ASN A 98 -1.369 -0.529 6.078 1.00 0.21 C ATOM 1237 O ASN A 98 -1.338 -0.457 4.847 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.512 -2.632 7.416 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.186 -3.262 8.626 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.069 -4.467 8.851 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.865 -2.456 9.427 1.00 0.63 N ATOM 0 H ASN A 98 -2.991 -1.916 4.828 1.00 0.22 H new ATOM 0 HA ASN A 98 -2.873 -0.981 7.558 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.333 -3.406 6.669 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.538 -2.246 7.716 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.313 -2.828 10.264 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.940 -1.463 9.207 1.00 0.63 H new ATOM 1248 N THR A 99 -0.591 0.199 6.863 1.00 0.23 N ATOM 1249 CA THR A 99 0.359 1.157 6.325 1.00 0.23 C ATOM 1250 C THR A 99 1.662 1.122 7.114 1.00 0.22 C ATOM 1251 O THR A 99 1.654 0.947 8.334 1.00 0.26 O ATOM 1252 CB THR A 99 -0.226 2.588 6.339 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.747 3.527 5.865 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.696 2.987 7.732 1.00 0.42 C ATOM 0 H THR A 99 -0.600 0.143 7.881 1.00 0.23 H new ATOM 0 HA THR A 99 0.563 0.877 5.292 1.00 0.23 H new ATOM 0 HB THR A 99 -1.091 2.598 5.676 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.846 3.434 4.894 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.101 3.999 7.703 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.469 2.296 8.067 1.00 0.42 H new ATOM 0 HG23 THR A 99 0.146 2.953 8.424 1.00 0.42 H new ATOM 1262 N TYR A 100 2.785 1.273 6.423 1.00 0.24 N ATOM 1263 CA TYR A 100 4.084 1.264 7.091 1.00 0.29 C ATOM 1264 C TYR A 100 4.955 2.410 6.590 1.00 0.26 C ATOM 1265 O TYR A 100 4.726 2.947 5.506 1.00 0.25 O ATOM 1266 CB TYR A 100 4.806 -0.076 6.876 1.00 0.41 C ATOM 1267 CG TYR A 100 4.036 -1.284 7.361 1.00 0.32 C ATOM 1268 CD1 TYR A 100 4.164 -1.734 8.670 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.176 -1.971 6.514 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.460 -2.834 9.119 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.467 -3.072 6.956 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.628 -3.514 8.245 1.00 0.47 C ATOM 1273 OH TYR A 100 1.909 -4.596 8.705 1.00 0.62 O ATOM 0 H TYR A 100 2.825 1.402 5.412 1.00 0.24 H new ATOM 0 HA TYR A 100 3.909 1.395 8.159 1.00 0.29 H new ATOM 0 HB2 TYR A 100 5.015 -0.196 5.813 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.768 -0.043 7.388 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.825 -1.214 9.348 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.059 -1.639 5.493 1.00 0.58 H new ATOM 0 HE1 TYR A 100 3.557 -3.161 10.144 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.788 -3.583 6.289 1.00 0.61 H new ATOM 0 HH TYR A 100 1.371 -4.966 7.974 1.00 0.62 H new ATOM 1283 N GLN A 101 5.946 2.790 7.396 1.00 0.28 N ATOM 1284 CA GLN A 101 6.876 3.858 7.030 1.00 0.28 C ATOM 1285 C GLN A 101 6.152 5.167 6.785 1.00 0.30 C ATOM 1286 O GLN A 101 6.469 5.877 5.835 1.00 0.34 O ATOM 1287 CB GLN A 101 7.674 3.480 5.785 1.00 0.25 C ATOM 1288 CG GLN A 101 8.886 2.630 6.077 1.00 0.27 C ATOM 1289 CD GLN A 101 9.983 3.412 6.770 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.783 2.854 7.520 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.006 4.717 6.548 1.00 0.67 N ATOM 0 H GLN A 101 6.126 2.373 8.309 1.00 0.28 H new ATOM 0 HA GLN A 101 7.558 3.990 7.870 1.00 0.28 H new ATOM 0 HB2 GLN A 101 7.022 2.943 5.095 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.993 4.391 5.278 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.593 1.787 6.702 1.00 0.27 H new ATOM 0 HG3 GLN A 101 9.271 2.217 5.144 1.00 0.27 H new ATOM 0 HE21 GLN A 101 9.324 5.139 5.918 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.706 5.300 7.007 1.00 0.67 H new ATOM 1300 N HIS A 102 5.160 5.447 7.625 1.00 0.35 N ATOM 1301 CA HIS A 102 4.363 6.680 7.577 1.00 0.40 C ATOM 1302 C HIS A 102 3.665 6.873 6.223 1.00 0.34 C ATOM 1303 O HIS A 102 2.977 7.870 6.010 1.00 0.38 O ATOM 1304 CB HIS A 102 5.216 7.911 7.970 1.00 0.49 C ATOM 1305 CG HIS A 102 5.915 8.636 6.851 1.00 1.01 C ATOM 1306 ND1 HIS A 102 5.315 9.626 6.104 1.00 1.49 N ATOM 1307 CD2 HIS A 102 7.186 8.540 6.389 1.00 1.41 C ATOM 1308 CE1 HIS A 102 6.182 10.105 5.232 1.00 2.12 C ATOM 1309 NE2 HIS A 102 7.325 9.464 5.384 1.00 2.09 N ATOM 0 H HIS A 102 4.878 4.815 8.374 1.00 0.35 H new ATOM 0 HA HIS A 102 3.569 6.579 8.317 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.570 8.622 8.484 1.00 0.49 H new ATOM 0 HB3 HIS A 102 5.969 7.587 8.688 1.00 0.49 H new ATOM 0 HD1 HIS A 102 4.350 9.940 6.209 1.00 1.49 H new ATOM 0 HD2 HIS A 102 7.948 7.862 6.746 1.00 1.41 H new ATOM 0 HE1 HIS A 102 5.989 10.889 4.515 1.00 2.12 H new ATOM 1318 N GLY A 103 3.829 5.918 5.321 1.00 0.28 N ATOM 1319 CA GLY A 103 3.184 5.994 4.036 1.00 0.25 C ATOM 1320 C GLY A 103 4.076 5.527 2.908 1.00 0.22 C ATOM 1321 O GLY A 103 3.592 5.256 1.813 1.00 0.22 O ATOM 0 H GLY A 103 4.403 5.087 5.462 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.278 5.388 4.052 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.876 7.023 3.849 1.00 0.25 H new ATOM 1325 N LEU A 104 5.385 5.430 3.167 1.00 0.22 N ATOM 1326 CA LEU A 104 6.343 5.027 2.132 1.00 0.22 C ATOM 1327 C LEU A 104 5.975 3.681 1.521 1.00 0.19 C ATOM 1328 O LEU A 104 6.175 3.463 0.333 1.00 0.21 O ATOM 1329 CB LEU A 104 7.764 4.947 2.677 1.00 0.26 C ATOM 1330 CG LEU A 104 8.270 6.189 3.405 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.752 6.060 3.679 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.983 7.442 2.613 1.00 0.34 C ATOM 0 H LEU A 104 5.803 5.623 4.077 1.00 0.22 H new ATOM 0 HA LEU A 104 6.299 5.797 1.361 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.823 4.100 3.360 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.439 4.735 1.848 1.00 0.26 H new ATOM 0 HG LEU A 104 7.740 6.269 4.354 1.00 0.31 H new ATOM 0 HD11 LEU A 104 10.105 6.951 4.199 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.932 5.182 4.300 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.288 5.954 2.736 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.355 8.310 3.157 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.479 7.382 1.644 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.908 7.540 2.465 1.00 0.34 H new ATOM 1344 N VAL A 105 5.477 2.775 2.345 1.00 0.19 N ATOM 1345 CA VAL A 105 4.956 1.503 1.862 1.00 0.19 C ATOM 1346 C VAL A 105 3.577 1.241 2.447 1.00 0.20 C ATOM 1347 O VAL A 105 3.261 1.668 3.558 1.00 0.41 O ATOM 1348 CB VAL A 105 5.886 0.326 2.204 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.085 0.297 1.269 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.343 0.421 3.642 1.00 0.69 C ATOM 0 H VAL A 105 5.421 2.895 3.356 1.00 0.19 H new ATOM 0 HA VAL A 105 4.892 1.577 0.776 1.00 0.19 H new ATOM 0 HB VAL A 105 5.328 -0.601 2.073 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.729 -0.543 1.529 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.742 0.186 0.240 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.645 1.227 1.366 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.000 -0.418 3.871 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.883 1.356 3.791 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.476 0.393 4.302 1.00 0.69 H new ATOM 1360 N ASN A 106 2.766 0.533 1.693 1.00 0.22 N ATOM 1361 CA ASN A 106 1.385 0.293 2.062 1.00 0.24 C ATOM 1362 C ASN A 106 1.010 -1.119 1.644 1.00 0.23 C ATOM 1363 O ASN A 106 1.615 -1.654 0.724 1.00 0.29 O ATOM 1364 CB ASN A 106 0.504 1.328 1.364 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.378 2.097 2.322 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.034 2.288 3.482 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.509 2.569 1.837 1.00 0.88 N ATOM 0 H ASN A 106 3.042 0.107 0.808 1.00 0.22 H new ATOM 0 HA ASN A 106 1.244 0.387 3.139 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.138 2.029 0.820 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.122 0.826 0.626 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.132 3.114 2.433 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.762 2.389 0.865 1.00 0.88 H new ATOM 1374 N VAL A 107 0.049 -1.737 2.315 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.278 -3.130 2.015 1.00 0.21 C ATOM 1376 C VAL A 107 -1.766 -3.359 1.840 1.00 0.20 C ATOM 1377 O VAL A 107 -2.594 -2.672 2.443 1.00 0.21 O ATOM 1378 CB VAL A 107 0.237 -4.094 3.102 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.753 -4.211 3.056 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.218 -3.649 4.478 1.00 0.27 C ATOM 0 H VAL A 107 -0.509 -1.311 3.055 1.00 0.20 H new ATOM 0 HA VAL A 107 0.225 -3.339 1.071 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.186 -5.078 2.901 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.089 -4.897 3.834 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.059 -4.590 2.081 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.199 -3.230 3.221 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.158 -4.345 5.228 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.168 -2.651 4.684 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.307 -3.631 4.513 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.088 -4.349 1.009 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.464 -4.733 0.787 1.00 0.20 C ATOM 1392 C GLY A 108 -4.279 -3.597 0.231 1.00 0.15 C ATOM 1393 O GLY A 108 -5.326 -3.259 0.773 1.00 0.16 O ATOM 0 H GLY A 108 -1.407 -4.895 0.482 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.499 -5.577 0.098 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.903 -5.070 1.726 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.793 -3.001 -0.844 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.446 -1.843 -1.426 1.00 0.13 C ATOM 1399 C CYS A 109 -5.336 -2.241 -2.590 1.00 0.13 C ATOM 1400 O CYS A 109 -4.900 -2.931 -3.505 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.406 -0.833 -1.902 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.395 -0.116 -0.563 1.00 0.43 S ATOM 0 H CYS A 109 -2.948 -3.300 -1.331 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.067 -1.389 -0.654 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.746 -1.319 -2.621 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.914 -0.026 -2.431 1.00 0.16 H new ATOM 1407 N THR A 110 -6.585 -1.819 -2.532 1.00 0.16 N ATOM 1408 CA THR A 110 -7.529 -2.048 -3.611 1.00 0.19 C ATOM 1409 C THR A 110 -8.062 -0.722 -4.148 1.00 0.20 C ATOM 1410 O THR A 110 -8.525 0.117 -3.375 1.00 0.21 O ATOM 1411 CB THR A 110 -8.706 -2.914 -3.129 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.185 -2.428 -1.865 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.294 -4.368 -2.994 1.00 0.30 C ATOM 0 H THR A 110 -6.974 -1.309 -1.739 1.00 0.16 H new ATOM 0 HA THR A 110 -7.004 -2.573 -4.409 1.00 0.19 H new ATOM 0 HB THR A 110 -9.502 -2.849 -3.871 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.935 -2.982 -1.564 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.145 -4.957 -2.652 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.959 -4.742 -3.961 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.482 -4.450 -2.272 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.962 -0.498 -5.470 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.484 0.716 -6.117 1.00 0.25 C ATOM 1423 C PRO A 111 -9.952 0.951 -5.794 1.00 0.28 C ATOM 1424 O PRO A 111 -10.823 0.199 -6.233 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.297 0.435 -7.610 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.189 -0.556 -7.672 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.325 -1.405 -6.441 1.00 0.32 C ATOM 0 HA PRO A 111 -7.970 1.615 -5.777 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.209 0.038 -8.055 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.046 1.345 -8.156 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.258 -1.163 -8.575 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.220 -0.057 -7.697 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.936 -2.288 -6.627 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.356 -1.757 -6.087 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.219 1.988 -5.016 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.574 2.279 -4.589 1.00 0.36 C ATOM 1437 C ILE A 112 -12.180 3.397 -5.429 1.00 0.52 C ATOM 1438 O ILE A 112 -11.538 4.415 -5.699 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.641 2.654 -3.086 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -13.084 2.977 -2.684 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.724 3.828 -2.775 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -13.252 3.355 -1.228 1.00 0.59 C ATOM 0 H ILE A 112 -9.515 2.640 -4.669 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.154 1.368 -4.735 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.299 1.798 -2.505 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.448 3.796 -3.305 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.711 2.112 -2.898 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.790 4.070 -1.714 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.696 3.563 -3.023 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -11.028 4.693 -3.364 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -14.302 3.568 -1.026 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.922 2.530 -0.597 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.654 4.240 -1.010 1.00 0.59 H new