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 99 THR OG1 : rot 71:sc= 0.0023 USER MOD Set 1.2: A 106 ASN : amide:sc= -0.433 K(o=-0.43,f=-4.3!) USER MOD Set 2.1: A 44 THR OG1 : rot -122:sc= 0.948 USER MOD Set 2.2: A 92 GLN : amide:sc= -0.179 K(o=0.77,f=-3.4!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.972 USER MOD Single : A 42 ASN : amide:sc= 0.0134 X(o=0.013,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0633) USER MOD Single : A 47 SER OG : rot -111:sc= 1.23 USER MOD Single : A 48 LYS NZ :NH3+ -155:sc= 0.736 (180deg=0.404) USER MOD Single : A 49 HIS : no HE2:sc= -0.436 K(o=-0.44,f=-1.4) USER MOD Single : A 52 LYS NZ :NH3+ 171:sc=-0.00903 (180deg=-0.129) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 73:sc= 0.898 USER MOD Single : A 62 ASN : amide:sc= -0.029 K(o=-0.029,f=-1.8!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 173:sc= 0.585 (180deg=0.55) USER MOD Single : A 75 ASN : amide:sc= -0.34 X(o=-0.34,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.021 K(o=-0.021,f=-0.99) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN :FLIP amide:sc= -2.13! C(o=-3.7!,f=-2.1!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.894 6.437 4.189 1.00 0.59 N ATOM 374 CA VAL A 38 -8.538 5.919 2.878 1.00 0.45 C ATOM 375 C VAL A 38 -7.066 6.245 2.630 1.00 0.36 C ATOM 376 O VAL A 38 -6.442 6.901 3.454 1.00 0.41 O ATOM 377 CB VAL A 38 -9.450 6.549 1.788 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.098 6.073 0.390 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.904 6.238 2.084 1.00 0.54 C ATOM 0 HA VAL A 38 -8.684 4.840 2.836 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.286 7.626 1.817 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.765 6.543 -0.333 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.067 6.344 0.162 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.209 4.990 0.336 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.535 6.683 1.315 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -11.051 5.158 2.093 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.173 6.649 3.057 1.00 0.54 H new ATOM 389 N TYR A 39 -6.485 5.776 1.540 1.00 0.31 N ATOM 390 CA TYR A 39 -5.090 6.066 1.273 1.00 0.28 C ATOM 391 C TYR A 39 -4.889 6.566 -0.143 1.00 0.24 C ATOM 392 O TYR A 39 -5.451 6.034 -1.098 1.00 0.28 O ATOM 393 CB TYR A 39 -4.224 4.834 1.513 1.00 0.33 C ATOM 394 CG TYR A 39 -4.392 4.234 2.892 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.595 4.655 3.947 1.00 0.53 C ATOM 396 CD2 TYR A 39 -5.341 3.251 3.137 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.738 4.115 5.208 1.00 0.57 C ATOM 398 CE2 TYR A 39 -5.490 2.704 4.397 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.710 3.123 5.419 1.00 0.46 C ATOM 400 OH TYR A 39 -4.832 2.603 6.687 1.00 0.52 O ATOM 0 H TYR A 39 -6.949 5.202 0.836 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.786 6.854 1.962 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.466 4.079 0.765 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.178 5.102 1.368 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.850 5.418 3.778 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.972 2.909 2.331 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -3.112 4.450 6.022 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -6.233 1.938 4.566 1.00 0.78 H new ATOM 0 HH TYR A 39 -5.541 1.927 6.696 1.00 0.52 H new ATOM 410 N CYS A 40 -4.085 7.600 -0.268 1.00 0.22 N ATOM 411 CA CYS A 40 -3.765 8.162 -1.561 1.00 0.22 C ATOM 412 C CYS A 40 -2.301 7.899 -1.886 1.00 0.22 C ATOM 413 O CYS A 40 -1.405 8.459 -1.255 1.00 0.30 O ATOM 414 CB CYS A 40 -4.054 9.662 -1.562 1.00 0.30 C ATOM 415 SG CYS A 40 -3.976 10.431 -3.204 1.00 0.82 S ATOM 0 H CYS A 40 -3.638 8.071 0.518 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.383 7.690 -2.324 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.045 9.830 -1.141 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.340 10.159 -0.906 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.237 11.700 -3.102 1.00 0.82 H new ATOM 420 N CYS A 41 -2.065 7.030 -2.850 1.00 0.18 N ATOM 421 CA CYS A 41 -0.719 6.637 -3.215 1.00 0.21 C ATOM 422 C CYS A 41 -0.342 7.236 -4.550 1.00 0.22 C ATOM 423 O CYS A 41 -1.119 7.201 -5.502 1.00 0.24 O ATOM 424 CB CYS A 41 -0.622 5.112 -3.284 1.00 0.20 C ATOM 425 SG CYS A 41 -1.083 4.270 -1.738 1.00 0.24 S ATOM 0 H CYS A 41 -2.797 6.579 -3.399 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.029 7.006 -2.457 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.266 4.753 -4.087 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.399 4.835 -3.546 1.00 0.20 H new ATOM 430 N ASN A 42 0.857 7.800 -4.602 1.00 0.25 N ATOM 431 CA ASN A 42 1.407 8.344 -5.836 1.00 0.30 C ATOM 432 C ASN A 42 1.423 7.273 -6.917 1.00 0.26 C ATOM 433 O ASN A 42 1.340 7.566 -8.108 1.00 0.32 O ATOM 434 CB ASN A 42 2.824 8.864 -5.599 1.00 0.38 C ATOM 435 CG ASN A 42 2.867 10.077 -4.689 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.734 11.211 -5.143 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.074 9.851 -3.401 1.00 1.79 N ATOM 0 H ASN A 42 1.473 7.893 -3.794 1.00 0.25 H new ATOM 0 HA ASN A 42 0.778 9.171 -6.164 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.429 8.069 -5.163 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.276 9.120 -6.557 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.128 10.633 -2.748 1.00 1.79 H new ATOM 0 HD22 ASN A 42 3.180 8.895 -3.061 1.00 1.79 H new ATOM 444 N LYS A 43 1.532 6.032 -6.473 1.00 0.22 N ATOM 445 CA LYS A 43 1.492 4.876 -7.339 1.00 0.20 C ATOM 446 C LYS A 43 1.252 3.636 -6.493 1.00 0.18 C ATOM 447 O LYS A 43 1.867 3.482 -5.440 1.00 0.27 O ATOM 448 CB LYS A 43 2.829 4.740 -8.055 1.00 0.26 C ATOM 449 CG LYS A 43 2.777 3.940 -9.339 1.00 0.80 C ATOM 450 CD LYS A 43 1.897 4.614 -10.374 1.00 1.17 C ATOM 451 CE LYS A 43 2.243 4.144 -11.773 1.00 1.79 C ATOM 452 NZ LYS A 43 2.122 2.669 -11.919 1.00 2.58 N ATOM 0 H LYS A 43 1.652 5.801 -5.487 1.00 0.22 H new ATOM 0 HA LYS A 43 0.693 4.988 -8.072 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.210 5.737 -8.278 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.543 4.270 -7.378 1.00 0.26 H new ATOM 0 HG2 LYS A 43 3.785 3.822 -9.737 1.00 0.80 H new ATOM 0 HG3 LYS A 43 2.397 2.940 -9.131 1.00 0.80 H new ATOM 0 HD2 LYS A 43 0.850 4.397 -10.163 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.018 5.695 -10.310 1.00 1.17 H new ATOM 0 HE2 LYS A 43 1.585 4.633 -12.491 1.00 1.79 H new ATOM 0 HE3 LYS A 43 3.261 4.448 -12.015 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 2.235 2.409 -12.920 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 2.860 2.203 -11.354 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 1.186 2.363 -11.585 1.00 2.58 H new ATOM 466 N THR A 44 0.340 2.773 -6.898 1.00 0.15 N ATOM 467 CA THR A 44 0.258 1.482 -6.255 1.00 0.16 C ATOM 468 C THR A 44 1.083 0.457 -6.997 1.00 0.21 C ATOM 469 O THR A 44 1.155 0.462 -8.231 1.00 0.37 O ATOM 470 CB THR A 44 -1.176 0.982 -6.110 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.863 1.076 -7.358 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.880 1.775 -5.032 1.00 0.21 C ATOM 0 H THR A 44 -0.334 2.937 -7.646 1.00 0.15 H new ATOM 0 HA THR A 44 0.660 1.616 -5.251 1.00 0.16 H new ATOM 0 HB THR A 44 -1.168 -0.068 -5.817 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.659 1.637 -7.252 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.905 1.418 -4.928 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.354 1.649 -4.086 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.889 2.830 -5.304 1.00 0.21 H new ATOM 480 N GLU A 45 1.700 -0.414 -6.239 1.00 0.14 N ATOM 481 CA GLU A 45 2.606 -1.397 -6.793 1.00 0.19 C ATOM 482 C GLU A 45 2.010 -2.785 -6.635 1.00 0.16 C ATOM 483 O GLU A 45 1.437 -3.105 -5.595 1.00 0.15 O ATOM 484 CB GLU A 45 3.971 -1.303 -6.106 1.00 0.27 C ATOM 485 CG GLU A 45 5.084 -1.971 -6.891 1.00 0.51 C ATOM 486 CD GLU A 45 5.286 -1.343 -8.256 1.00 0.56 C ATOM 487 OE1 GLU A 45 4.508 -1.659 -9.180 1.00 1.07 O ATOM 488 OE2 GLU A 45 6.214 -0.523 -8.412 1.00 1.12 O ATOM 0 H GLU A 45 1.592 -0.465 -5.226 1.00 0.14 H new ATOM 0 HA GLU A 45 2.750 -1.200 -7.855 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.222 -0.253 -5.954 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.906 -1.761 -5.119 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.013 -1.908 -6.324 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.855 -3.030 -7.012 1.00 0.51 H new ATOM 495 N ASP A 46 2.134 -3.597 -7.669 1.00 0.25 N ATOM 496 CA ASP A 46 1.520 -4.922 -7.681 1.00 0.27 C ATOM 497 C ASP A 46 2.286 -5.874 -6.787 1.00 0.28 C ATOM 498 O ASP A 46 3.389 -6.300 -7.129 1.00 0.34 O ATOM 499 CB ASP A 46 1.457 -5.482 -9.101 1.00 0.40 C ATOM 500 CG ASP A 46 0.486 -4.727 -9.985 1.00 1.08 C ATOM 501 OD1 ASP A 46 0.873 -3.674 -10.538 1.00 1.77 O ATOM 502 OD2 ASP A 46 -0.671 -5.176 -10.125 1.00 1.40 O ATOM 0 H ASP A 46 2.654 -3.366 -8.515 1.00 0.25 H new ATOM 0 HA ASP A 46 0.503 -4.821 -7.301 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.451 -5.445 -9.546 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.165 -6.531 -9.061 1.00 0.40 H new ATOM 507 N SER A 47 1.685 -6.213 -5.648 1.00 0.28 N ATOM 508 CA SER A 47 2.331 -7.050 -4.634 1.00 0.37 C ATOM 509 C SER A 47 2.829 -8.380 -5.204 1.00 0.49 C ATOM 510 O SER A 47 3.735 -9.005 -4.646 1.00 0.68 O ATOM 511 CB SER A 47 1.370 -7.319 -3.477 1.00 0.48 C ATOM 512 OG SER A 47 0.290 -8.139 -3.886 1.00 0.92 O ATOM 0 H SER A 47 0.740 -5.918 -5.401 1.00 0.28 H new ATOM 0 HA SER A 47 3.199 -6.497 -4.275 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.907 -7.801 -2.660 1.00 0.48 H new ATOM 0 HB3 SER A 47 0.987 -6.374 -3.092 1.00 0.48 H new ATOM 0 HG SER A 47 -0.537 -7.614 -3.888 1.00 0.92 H new ATOM 518 N LYS A 48 2.243 -8.813 -6.311 1.00 0.43 N ATOM 519 CA LYS A 48 2.612 -10.085 -6.905 1.00 0.54 C ATOM 520 C LYS A 48 3.975 -9.993 -7.591 1.00 0.67 C ATOM 521 O LYS A 48 4.740 -10.955 -7.587 1.00 0.90 O ATOM 522 CB LYS A 48 1.539 -10.558 -7.885 1.00 0.52 C ATOM 523 CG LYS A 48 0.154 -10.618 -7.269 1.00 0.55 C ATOM 524 CD LYS A 48 0.093 -11.559 -6.072 1.00 1.39 C ATOM 525 CE LYS A 48 -1.283 -11.531 -5.421 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.311 -12.257 -4.120 1.00 2.77 N ATOM 0 H LYS A 48 1.515 -8.304 -6.812 1.00 0.43 H new ATOM 0 HA LYS A 48 2.688 -10.822 -6.105 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.519 -9.887 -8.744 1.00 0.52 H new ATOM 0 HB3 LYS A 48 1.807 -11.546 -8.258 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.146 -9.618 -6.957 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.562 -10.945 -8.022 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.327 -12.575 -6.392 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.850 -11.273 -5.342 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.586 -10.496 -5.263 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -2.012 -11.977 -6.098 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.280 -12.580 -3.923 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -0.675 -13.079 -4.167 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -0.998 -11.620 -3.360 1.00 2.77 H new ATOM 540 N HIS A 49 4.287 -8.826 -8.153 1.00 0.61 N ATOM 541 CA HIS A 49 5.566 -8.616 -8.806 1.00 0.79 C ATOM 542 C HIS A 49 6.186 -7.290 -8.398 1.00 0.60 C ATOM 543 O HIS A 49 6.473 -6.426 -9.226 1.00 0.62 O ATOM 544 CB HIS A 49 5.421 -8.710 -10.319 1.00 1.05 C ATOM 545 CG HIS A 49 4.418 -7.783 -10.950 1.00 1.41 C ATOM 546 ND1 HIS A 49 4.733 -6.518 -11.394 1.00 1.95 N ATOM 547 CD2 HIS A 49 3.114 -7.970 -11.258 1.00 1.48 C ATOM 548 CE1 HIS A 49 3.670 -5.967 -11.945 1.00 2.33 C ATOM 549 NE2 HIS A 49 2.672 -6.828 -11.879 1.00 2.03 N ATOM 0 H HIS A 49 3.668 -8.015 -8.166 1.00 0.61 H new ATOM 0 HA HIS A 49 6.241 -9.407 -8.479 1.00 0.79 H new ATOM 0 HB2 HIS A 49 6.395 -8.518 -10.769 1.00 1.05 H new ATOM 0 HB3 HIS A 49 5.148 -9.734 -10.574 1.00 1.05 H new ATOM 0 HD1 HIS A 49 5.648 -6.076 -11.309 1.00 1.95 H new ATOM 0 HD2 HIS A 49 2.529 -8.854 -11.053 1.00 1.48 H new ATOM 0 HE1 HIS A 49 3.624 -4.978 -12.377 1.00 2.33 H new ATOM 558 N LEU A 50 6.385 -7.149 -7.106 1.00 0.50 N ATOM 559 CA LEU A 50 7.017 -5.967 -6.545 1.00 0.37 C ATOM 560 C LEU A 50 8.460 -5.843 -6.992 1.00 0.36 C ATOM 561 O LEU A 50 9.104 -6.826 -7.367 1.00 0.44 O ATOM 562 CB LEU A 50 6.987 -6.020 -5.023 1.00 0.40 C ATOM 563 CG LEU A 50 5.599 -5.996 -4.405 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.690 -6.064 -2.899 1.00 1.04 C ATOM 565 CD2 LEU A 50 4.862 -4.749 -4.851 1.00 1.16 C ATOM 0 H LEU A 50 6.115 -7.847 -6.413 1.00 0.50 H new ATOM 0 HA LEU A 50 6.457 -5.104 -6.903 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.498 -6.926 -4.696 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.556 -5.175 -4.634 1.00 0.40 H new ATOM 0 HG LEU A 50 5.041 -6.869 -4.744 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.687 -6.046 -2.473 1.00 1.04 H new ATOM 0 HD12 LEU A 50 6.192 -6.986 -2.606 1.00 1.04 H new ATOM 0 HD13 LEU A 50 6.257 -5.209 -2.530 1.00 1.04 H new ATOM 0 HD21 LEU A 50 3.867 -4.736 -4.406 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.415 -3.866 -4.531 1.00 1.16 H new ATOM 0 HD23 LEU A 50 4.773 -4.748 -5.937 1.00 1.16 H new ATOM 577 N ASP A 51 8.959 -4.625 -6.928 1.00 0.36 N ATOM 578 CA ASP A 51 10.354 -4.359 -7.206 1.00 0.44 C ATOM 579 C ASP A 51 11.180 -4.811 -6.019 1.00 0.37 C ATOM 580 O ASP A 51 10.669 -4.870 -4.898 1.00 0.35 O ATOM 581 CB ASP A 51 10.579 -2.866 -7.438 1.00 0.59 C ATOM 582 CG ASP A 51 11.927 -2.578 -8.069 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.908 -2.380 -7.323 1.00 1.81 O ATOM 584 OD2 ASP A 51 12.009 -2.538 -9.309 1.00 1.28 O ATOM 0 H ASP A 51 8.413 -3.799 -6.684 1.00 0.36 H new ATOM 0 HA ASP A 51 10.650 -4.899 -8.105 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.789 -2.477 -8.081 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.505 -2.338 -6.487 1.00 0.59 H new ATOM 589 N LYS A 52 12.438 -5.134 -6.245 1.00 0.38 N ATOM 590 CA LYS A 52 13.319 -5.488 -5.146 1.00 0.36 C ATOM 591 C LYS A 52 13.537 -4.282 -4.246 1.00 0.30 C ATOM 592 O LYS A 52 13.788 -4.427 -3.056 1.00 0.30 O ATOM 593 CB LYS A 52 14.656 -6.019 -5.651 1.00 0.47 C ATOM 594 CG LYS A 52 14.535 -7.277 -6.498 1.00 1.21 C ATOM 595 CD LYS A 52 13.830 -8.395 -5.746 1.00 2.20 C ATOM 596 CE LYS A 52 13.644 -9.630 -6.616 1.00 2.80 C ATOM 597 NZ LYS A 52 14.939 -10.192 -7.080 1.00 3.23 N ATOM 0 H LYS A 52 12.871 -5.159 -7.168 1.00 0.38 H new ATOM 0 HA LYS A 52 12.841 -6.283 -4.573 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.147 -5.243 -6.238 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.300 -6.228 -4.797 1.00 0.47 H new ATOM 0 HG2 LYS A 52 13.985 -7.049 -7.411 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.528 -7.610 -6.799 1.00 1.21 H new ATOM 0 HD2 LYS A 52 14.408 -8.658 -4.860 1.00 2.20 H new ATOM 0 HD3 LYS A 52 12.858 -8.044 -5.400 1.00 2.20 H new ATOM 0 HE2 LYS A 52 13.101 -10.390 -6.054 1.00 2.80 H new ATOM 0 HE3 LYS A 52 13.031 -9.374 -7.480 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 14.774 -11.111 -7.538 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 15.377 -9.539 -7.761 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 15.574 -10.319 -6.266 1.00 3.23 H new ATOM 611 N GLY A 53 13.410 -3.091 -4.825 1.00 0.34 N ATOM 612 CA GLY A 53 13.477 -1.875 -4.048 1.00 0.31 C ATOM 613 C GLY A 53 12.323 -1.775 -3.076 1.00 0.27 C ATOM 614 O GLY A 53 12.493 -1.320 -1.949 1.00 0.25 O ATOM 0 H GLY A 53 13.261 -2.951 -5.824 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.419 -1.843 -3.501 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.467 -1.014 -4.716 1.00 0.31 H new ATOM 618 N THR A 54 11.144 -2.210 -3.510 1.00 0.27 N ATOM 619 CA THR A 54 9.975 -2.236 -2.637 1.00 0.25 C ATOM 620 C THR A 54 10.052 -3.408 -1.673 1.00 0.20 C ATOM 621 O THR A 54 9.774 -3.266 -0.480 1.00 0.17 O ATOM 622 CB THR A 54 8.665 -2.334 -3.439 1.00 0.29 C ATOM 623 OG1 THR A 54 8.628 -1.307 -4.439 1.00 0.36 O ATOM 624 CG2 THR A 54 7.454 -2.210 -2.517 1.00 0.25 C ATOM 0 H THR A 54 10.973 -2.548 -4.457 1.00 0.27 H new ATOM 0 HA THR A 54 9.974 -1.299 -2.081 1.00 0.25 H new ATOM 0 HB THR A 54 8.628 -3.310 -3.923 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.793 -1.375 -4.947 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.540 -2.282 -3.106 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.475 -3.012 -1.779 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.482 -1.247 -2.007 1.00 0.25 H new ATOM 632 N THR A 55 10.439 -4.561 -2.201 1.00 0.22 N ATOM 633 CA THR A 55 10.668 -5.748 -1.393 1.00 0.21 C ATOM 634 C THR A 55 11.635 -5.425 -0.255 1.00 0.19 C ATOM 635 O THR A 55 11.523 -5.950 0.855 1.00 0.19 O ATOM 636 CB THR A 55 11.249 -6.879 -2.262 1.00 0.26 C ATOM 637 OG1 THR A 55 10.338 -7.197 -3.327 1.00 0.30 O ATOM 638 CG2 THR A 55 11.535 -8.115 -1.432 1.00 0.29 C ATOM 0 H THR A 55 10.602 -4.699 -3.198 1.00 0.22 H new ATOM 0 HA THR A 55 9.716 -6.075 -0.974 1.00 0.21 H new ATOM 0 HB THR A 55 12.191 -6.533 -2.687 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.355 -6.481 -3.996 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.944 -8.897 -2.072 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.256 -7.871 -0.652 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.611 -8.468 -0.974 1.00 0.29 H new ATOM 646 N ALA A 56 12.572 -4.541 -0.556 1.00 0.19 N ATOM 647 CA ALA A 56 13.534 -4.063 0.420 1.00 0.20 C ATOM 648 C ALA A 56 12.848 -3.424 1.627 1.00 0.18 C ATOM 649 O ALA A 56 13.096 -3.827 2.759 1.00 0.20 O ATOM 650 CB ALA A 56 14.476 -3.070 -0.237 1.00 0.23 C ATOM 0 H ALA A 56 12.686 -4.135 -1.485 1.00 0.19 H new ATOM 0 HA ALA A 56 14.101 -4.920 0.784 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.198 -2.712 0.497 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.004 -3.557 -1.057 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.904 -2.227 -0.624 1.00 0.23 H new ATOM 656 N LEU A 57 11.975 -2.445 1.380 1.00 0.16 N ATOM 657 CA LEU A 57 11.304 -1.722 2.467 1.00 0.15 C ATOM 658 C LEU A 57 10.509 -2.686 3.321 1.00 0.14 C ATOM 659 O LEU A 57 10.527 -2.620 4.549 1.00 0.16 O ATOM 660 CB LEU A 57 10.343 -0.650 1.950 1.00 0.18 C ATOM 661 CG LEU A 57 10.935 0.458 1.079 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.453 0.487 1.157 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.473 0.280 -0.351 1.00 0.24 C ATOM 0 H LEU A 57 11.716 -2.135 0.444 1.00 0.16 H new ATOM 0 HA LEU A 57 12.090 -1.238 3.047 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.559 -1.147 1.378 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.863 -0.183 2.810 1.00 0.18 H new ATOM 0 HG LEU A 57 10.579 1.417 1.456 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.835 1.288 0.524 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.761 0.661 2.188 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.853 -0.467 0.815 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.896 1.071 -0.971 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.805 -0.689 -0.723 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.385 0.330 -0.391 1.00 0.24 H new ATOM 675 N LEU A 58 9.805 -3.574 2.647 1.00 0.12 N ATOM 676 CA LEU A 58 9.012 -4.588 3.315 1.00 0.13 C ATOM 677 C LEU A 58 9.902 -5.462 4.177 1.00 0.15 C ATOM 678 O LEU A 58 9.556 -5.788 5.311 1.00 0.18 O ATOM 679 CB LEU A 58 8.291 -5.433 2.279 1.00 0.15 C ATOM 680 CG LEU A 58 7.536 -4.635 1.217 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.961 -5.566 0.177 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.428 -3.806 1.847 1.00 0.18 C ATOM 0 H LEU A 58 9.766 -3.614 1.629 1.00 0.12 H new ATOM 0 HA LEU A 58 8.276 -4.104 3.956 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.019 -6.074 1.783 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.586 -6.088 2.791 1.00 0.15 H new ATOM 0 HG LEU A 58 8.240 -3.956 0.736 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.425 -4.986 -0.574 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.768 -6.121 -0.301 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.274 -6.264 0.654 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.905 -3.247 1.071 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.725 -4.465 2.355 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.859 -3.110 2.567 1.00 0.18 H new ATOM 694 N GLY A 59 11.052 -5.829 3.630 1.00 0.16 N ATOM 695 CA GLY A 59 12.029 -6.587 4.381 1.00 0.21 C ATOM 696 C GLY A 59 12.529 -5.839 5.607 1.00 0.22 C ATOM 697 O GLY A 59 12.824 -6.451 6.631 1.00 0.26 O ATOM 0 H GLY A 59 11.326 -5.613 2.672 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.588 -7.534 4.692 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.874 -6.825 3.735 1.00 0.21 H new ATOM 701 N LEU A 60 12.616 -4.512 5.506 1.00 0.20 N ATOM 702 CA LEU A 60 13.057 -3.671 6.626 1.00 0.23 C ATOM 703 C LEU A 60 12.074 -3.763 7.779 1.00 0.22 C ATOM 704 O LEU A 60 12.430 -3.607 8.949 1.00 0.31 O ATOM 705 CB LEU A 60 13.166 -2.204 6.194 1.00 0.24 C ATOM 706 CG LEU A 60 14.032 -1.943 4.964 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.315 -0.459 4.817 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.318 -2.744 5.050 1.00 0.34 C ATOM 0 H LEU A 60 12.387 -3.993 4.659 1.00 0.20 H new ATOM 0 HA LEU A 60 14.035 -4.032 6.944 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.163 -1.826 5.997 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.566 -1.627 7.028 1.00 0.24 H new ATOM 0 HG LEU A 60 13.490 -2.267 4.075 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.933 -0.292 3.935 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.375 0.082 4.708 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.840 -0.099 5.702 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.927 -2.550 4.167 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.870 -2.452 5.943 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.082 -3.807 5.101 1.00 0.34 H new ATOM 720 N LEU A 61 10.831 -4.002 7.423 1.00 0.19 N ATOM 721 CA LEU A 61 9.747 -4.079 8.391 1.00 0.23 C ATOM 722 C LEU A 61 9.361 -5.530 8.652 1.00 0.27 C ATOM 723 O LEU A 61 8.456 -5.817 9.440 1.00 0.36 O ATOM 724 CB LEU A 61 8.557 -3.290 7.863 1.00 0.24 C ATOM 725 CG LEU A 61 8.884 -1.848 7.475 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.981 -1.385 6.357 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.753 -0.921 8.672 1.00 0.27 C ATOM 0 H LEU A 61 10.538 -4.149 6.457 1.00 0.19 H new ATOM 0 HA LEU A 61 10.074 -3.650 9.338 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.151 -3.805 6.993 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.775 -3.282 8.622 1.00 0.24 H new ATOM 0 HG LEU A 61 9.917 -1.817 7.129 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.227 -0.356 6.093 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.121 -2.026 5.487 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.942 -1.437 6.683 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.991 0.099 8.370 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.732 -0.958 9.051 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.442 -1.238 9.455 1.00 0.27 H new ATOM 739 N ASN A 62 10.052 -6.429 7.957 1.00 0.24 N ATOM 740 CA ASN A 62 9.894 -7.874 8.136 1.00 0.30 C ATOM 741 C ASN A 62 8.527 -8.340 7.650 1.00 0.28 C ATOM 742 O ASN A 62 7.951 -9.290 8.185 1.00 0.34 O ATOM 743 CB ASN A 62 10.109 -8.284 9.598 1.00 0.41 C ATOM 744 CG ASN A 62 11.552 -8.139 10.056 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.286 -7.270 9.587 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.970 -8.989 10.982 1.00 1.87 N ATOM 0 H ASN A 62 10.742 -6.177 7.249 1.00 0.24 H new ATOM 0 HA ASN A 62 10.659 -8.362 7.532 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.469 -7.675 10.237 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.796 -9.320 9.728 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.928 -8.935 11.328 1.00 1.87 H new ATOM 0 HD22 ASN A 62 11.334 -9.697 11.349 1.00 1.87 H new ATOM 753 N ILE A 63 8.012 -7.659 6.637 1.00 0.23 N ATOM 754 CA ILE A 63 6.740 -8.015 6.030 1.00 0.24 C ATOM 755 C ILE A 63 6.917 -9.175 5.059 1.00 0.24 C ATOM 756 O ILE A 63 7.972 -9.326 4.439 1.00 0.23 O ATOM 757 CB ILE A 63 6.140 -6.801 5.289 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.950 -5.646 6.267 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.815 -7.157 4.622 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.797 -4.310 5.584 1.00 0.22 C ATOM 0 H ILE A 63 8.463 -6.847 6.215 1.00 0.23 H new ATOM 0 HA ILE A 63 6.057 -8.321 6.823 1.00 0.24 H new ATOM 0 HB ILE A 63 6.834 -6.500 4.504 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.068 -5.837 6.879 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.804 -5.606 6.943 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.419 -6.281 4.109 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.975 -7.959 3.901 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.103 -7.487 5.379 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.665 -3.531 6.335 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.689 -4.099 4.994 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.926 -4.334 4.929 1.00 0.22 H new ATOM 772 N LYS A 64 5.886 -9.991 4.938 1.00 0.29 N ATOM 773 CA LYS A 64 5.917 -11.137 4.046 1.00 0.31 C ATOM 774 C LYS A 64 5.247 -10.790 2.720 1.00 0.29 C ATOM 775 O LYS A 64 4.058 -10.470 2.668 1.00 0.31 O ATOM 776 CB LYS A 64 5.256 -12.366 4.694 1.00 0.41 C ATOM 777 CG LYS A 64 3.923 -12.098 5.382 1.00 0.87 C ATOM 778 CD LYS A 64 4.102 -11.572 6.795 1.00 0.85 C ATOM 779 CE LYS A 64 2.769 -11.408 7.506 1.00 1.65 C ATOM 780 NZ LYS A 64 2.942 -10.902 8.894 1.00 2.22 N ATOM 0 H LYS A 64 5.011 -9.881 5.450 1.00 0.29 H new ATOM 0 HA LYS A 64 6.959 -11.392 3.852 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.104 -13.124 3.926 1.00 0.41 H new ATOM 0 HB3 LYS A 64 5.946 -12.787 5.425 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.353 -11.376 4.797 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.339 -13.018 5.410 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.735 -12.256 7.361 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.618 -10.613 6.764 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.139 -10.718 6.944 1.00 1.65 H new ATOM 0 HE3 LYS A 64 2.250 -12.366 7.530 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 2.011 -10.803 9.346 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 3.522 -11.572 9.438 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 3.415 -9.976 8.870 1.00 2.22 H new ATOM 794 N ILE A 65 6.032 -10.870 1.654 1.00 0.26 N ATOM 795 CA ILE A 65 5.598 -10.466 0.322 1.00 0.25 C ATOM 796 C ILE A 65 4.619 -11.480 -0.272 1.00 0.29 C ATOM 797 O ILE A 65 3.645 -11.109 -0.930 1.00 0.27 O ATOM 798 CB ILE A 65 6.809 -10.285 -0.640 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.612 -9.019 -0.311 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.350 -10.211 -2.084 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.275 -9.014 1.052 1.00 0.24 C ATOM 0 H ILE A 65 6.990 -11.218 1.688 1.00 0.26 H new ATOM 0 HA ILE A 65 5.091 -9.507 0.430 1.00 0.25 H new ATOM 0 HB ILE A 65 7.450 -11.156 -0.502 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.381 -8.887 -1.072 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.947 -8.158 -0.377 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.215 -10.085 -2.735 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.829 -11.131 -2.348 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.676 -9.364 -2.208 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.817 -8.078 1.189 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.514 -9.110 1.827 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.971 -9.850 1.121 1.00 0.24 H new ATOM 813 N GLY A 66 4.875 -12.757 -0.028 1.00 0.38 N ATOM 814 CA GLY A 66 4.030 -13.808 -0.574 1.00 0.46 C ATOM 815 C GLY A 66 2.625 -13.784 -0.004 1.00 0.49 C ATOM 816 O GLY A 66 1.685 -14.279 -0.624 1.00 0.57 O ATOM 0 H GLY A 66 5.655 -13.088 0.540 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.980 -13.702 -1.658 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.484 -14.777 -0.369 1.00 0.46 H new ATOM 820 N ASP A 67 2.478 -13.187 1.170 1.00 0.47 N ATOM 821 CA ASP A 67 1.186 -13.134 1.846 1.00 0.52 C ATOM 822 C ASP A 67 0.425 -11.868 1.458 1.00 0.45 C ATOM 823 O ASP A 67 -0.730 -11.678 1.836 1.00 0.53 O ATOM 824 CB ASP A 67 1.389 -13.197 3.362 1.00 0.64 C ATOM 825 CG ASP A 67 0.088 -13.195 4.141 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.572 -14.253 4.205 1.00 0.86 O ATOM 827 OD2 ASP A 67 -0.288 -12.135 4.680 1.00 0.85 O ATOM 0 H ASP A 67 3.237 -12.731 1.676 1.00 0.47 H new ATOM 0 HA ASP A 67 0.592 -13.993 1.534 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.951 -14.097 3.609 1.00 0.64 H new ATOM 0 HB3 ASP A 67 1.994 -12.347 3.676 1.00 0.64 H new ATOM 832 N LEU A 68 1.078 -11.008 0.686 1.00 0.36 N ATOM 833 CA LEU A 68 0.466 -9.769 0.234 1.00 0.32 C ATOM 834 C LEU A 68 -0.662 -10.052 -0.747 1.00 0.35 C ATOM 835 O LEU A 68 -0.548 -10.913 -1.624 1.00 0.46 O ATOM 836 CB LEU A 68 1.515 -8.865 -0.404 1.00 0.26 C ATOM 837 CG LEU A 68 2.593 -8.359 0.553 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.628 -7.535 -0.191 1.00 0.27 C ATOM 839 CD2 LEU A 68 1.961 -7.546 1.671 1.00 0.35 C ATOM 0 H LEU A 68 2.034 -11.148 0.360 1.00 0.36 H new ATOM 0 HA LEU A 68 0.044 -9.257 1.099 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.997 -9.409 -1.217 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.012 -8.006 -0.849 1.00 0.26 H new ATOM 0 HG LEU A 68 3.099 -9.219 0.992 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.386 -7.185 0.509 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.099 -8.149 -0.958 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.143 -6.678 -0.659 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.739 -7.191 2.347 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.432 -6.693 1.246 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.259 -8.171 2.223 1.00 0.35 H new ATOM 851 N LYS A 69 -1.748 -9.306 -0.585 1.00 0.33 N ATOM 852 CA LYS A 69 -2.976 -9.569 -1.324 1.00 0.40 C ATOM 853 C LYS A 69 -3.022 -8.822 -2.656 1.00 0.35 C ATOM 854 O LYS A 69 -2.641 -9.366 -3.689 1.00 0.62 O ATOM 855 CB LYS A 69 -4.208 -9.207 -0.482 1.00 0.48 C ATOM 856 CG LYS A 69 -4.515 -10.176 0.656 1.00 0.69 C ATOM 857 CD LYS A 69 -3.490 -10.102 1.777 1.00 1.45 C ATOM 858 CE LYS A 69 -3.817 -11.079 2.896 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.775 -11.085 3.954 1.00 2.01 N ATOM 0 H LYS A 69 -1.803 -8.512 0.053 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.988 -10.637 -1.541 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.064 -8.211 -0.063 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.076 -9.154 -1.139 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.504 -9.958 1.058 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.547 -11.193 0.264 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.499 -10.320 1.380 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.458 -9.088 2.176 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.779 -10.816 3.336 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.919 -12.082 2.482 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -3.093 -11.673 4.751 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -1.891 -11.473 3.568 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -2.611 -10.113 4.285 1.00 2.01 H new ATOM 873 N ASP A 70 -3.484 -7.579 -2.632 1.00 0.22 N ATOM 874 CA ASP A 70 -3.697 -6.828 -3.867 1.00 0.18 C ATOM 875 C ASP A 70 -2.503 -5.955 -4.225 1.00 0.15 C ATOM 876 O ASP A 70 -1.500 -6.445 -4.737 1.00 0.21 O ATOM 877 CB ASP A 70 -4.965 -5.982 -3.772 1.00 0.23 C ATOM 878 CG ASP A 70 -6.177 -6.711 -4.314 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.421 -6.650 -5.539 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.898 -7.344 -3.514 1.00 1.07 O ATOM 0 H ASP A 70 -3.718 -7.070 -1.779 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.816 -7.558 -4.667 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.142 -5.709 -2.732 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.823 -5.054 -4.325 1.00 0.23 H new ATOM 885 N LEU A 71 -2.607 -4.663 -3.966 1.00 0.14 N ATOM 886 CA LEU A 71 -1.514 -3.755 -4.260 1.00 0.13 C ATOM 887 C LEU A 71 -0.805 -3.328 -2.996 1.00 0.13 C ATOM 888 O LEU A 71 -1.264 -3.583 -1.881 1.00 0.15 O ATOM 889 CB LEU A 71 -1.988 -2.485 -4.972 1.00 0.12 C ATOM 890 CG LEU A 71 -2.477 -2.623 -6.418 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.654 -3.641 -7.183 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.961 -2.952 -6.477 1.00 0.12 C ATOM 0 H LEU A 71 -3.431 -4.222 -3.556 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.839 -4.308 -4.913 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.797 -2.052 -4.384 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.167 -1.768 -4.962 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.339 -1.657 -6.903 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.026 -3.716 -8.205 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.610 -3.327 -7.199 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.733 -4.613 -6.696 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.273 -3.042 -7.518 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.146 -3.894 -5.960 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.530 -2.156 -5.996 1.00 0.12 H new ATOM 904 N VAL A 72 0.317 -2.672 -3.196 1.00 0.14 N ATOM 905 CA VAL A 72 1.002 -1.961 -2.139 1.00 0.14 C ATOM 906 C VAL A 72 1.133 -0.519 -2.596 1.00 0.14 C ATOM 907 O VAL A 72 0.826 -0.215 -3.745 1.00 0.16 O ATOM 908 CB VAL A 72 2.396 -2.574 -1.788 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.490 -4.020 -2.239 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.556 -1.747 -2.334 1.00 0.21 C ATOM 0 H VAL A 72 0.782 -2.617 -4.102 1.00 0.14 H new ATOM 0 HA VAL A 72 0.426 -2.036 -1.217 1.00 0.14 H new ATOM 0 HB VAL A 72 2.482 -2.551 -0.702 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.471 -4.419 -1.981 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.718 -4.607 -1.742 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.349 -4.074 -3.318 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.500 -2.219 -2.061 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.481 -1.688 -3.420 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.517 -0.743 -1.912 1.00 0.21 H new ATOM 920 N GLY A 73 1.552 0.366 -1.731 1.00 0.15 N ATOM 921 CA GLY A 73 1.687 1.742 -2.124 1.00 0.18 C ATOM 922 C GLY A 73 2.963 2.341 -1.607 1.00 0.22 C ATOM 923 O GLY A 73 3.398 2.012 -0.508 1.00 0.37 O ATOM 0 H GLY A 73 1.802 0.163 -0.763 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.665 1.814 -3.211 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.838 2.313 -1.749 1.00 0.18 H new ATOM 927 N LEU A 74 3.590 3.194 -2.396 1.00 0.15 N ATOM 928 CA LEU A 74 4.762 3.896 -1.921 1.00 0.15 C ATOM 929 C LEU A 74 4.420 5.350 -1.642 1.00 0.14 C ATOM 930 O LEU A 74 3.781 6.025 -2.457 1.00 0.16 O ATOM 931 CB LEU A 74 5.988 3.731 -2.869 1.00 0.20 C ATOM 932 CG LEU A 74 6.013 4.465 -4.230 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.743 4.233 -5.031 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.302 5.953 -4.057 1.00 0.29 C ATOM 0 H LEU A 74 3.312 3.413 -3.352 1.00 0.15 H new ATOM 0 HA LEU A 74 5.072 3.440 -0.981 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.872 4.045 -2.314 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.101 2.666 -3.072 1.00 0.20 H new ATOM 0 HG LEU A 74 6.832 4.035 -4.806 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.807 4.768 -5.978 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.624 3.167 -5.224 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.885 4.597 -4.466 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.312 6.438 -5.033 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.528 6.404 -3.436 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.273 6.082 -3.578 1.00 0.29 H new ATOM 946 N ASN A 75 4.790 5.794 -0.447 1.00 0.18 N ATOM 947 CA ASN A 75 4.599 7.176 -0.021 1.00 0.20 C ATOM 948 C ASN A 75 3.133 7.588 -0.125 1.00 0.22 C ATOM 949 O ASN A 75 2.788 8.567 -0.785 1.00 0.28 O ATOM 950 CB ASN A 75 5.488 8.102 -0.848 1.00 0.25 C ATOM 951 CG ASN A 75 6.360 8.975 0.019 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.978 10.083 0.395 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.544 8.479 0.342 1.00 0.92 N ATOM 0 H ASN A 75 5.233 5.204 0.257 1.00 0.18 H new ATOM 0 HA ASN A 75 4.886 7.259 1.027 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.117 7.505 -1.509 1.00 0.25 H new ATOM 0 HB3 ASN A 75 4.864 8.731 -1.483 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.182 9.020 0.926 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.819 7.555 0.007 1.00 0.92 H new ATOM 960 N CYS A 76 2.275 6.820 0.527 1.00 0.24 N ATOM 961 CA CYS A 76 0.844 7.059 0.492 1.00 0.28 C ATOM 962 C CYS A 76 0.422 8.017 1.597 1.00 0.33 C ATOM 963 O CYS A 76 0.968 7.997 2.698 1.00 0.39 O ATOM 964 CB CYS A 76 0.092 5.739 0.643 1.00 0.33 C ATOM 965 SG CYS A 76 0.567 4.475 -0.576 1.00 1.12 S ATOM 0 H CYS A 76 2.551 6.017 1.093 1.00 0.24 H new ATOM 0 HA CYS A 76 0.599 7.512 -0.469 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.265 5.346 1.645 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.978 5.930 0.556 1.00 0.33 H new ATOM 970 N SER A 77 -0.548 8.854 1.289 1.00 0.35 N ATOM 971 CA SER A 77 -1.095 9.791 2.252 1.00 0.39 C ATOM 972 C SER A 77 -2.413 9.256 2.810 1.00 0.38 C ATOM 973 O SER A 77 -3.355 9.016 2.050 1.00 0.37 O ATOM 974 CB SER A 77 -1.324 11.149 1.583 1.00 0.43 C ATOM 975 OG SER A 77 -0.135 11.623 0.965 1.00 1.26 O ATOM 0 H SER A 77 -0.979 8.905 0.366 1.00 0.35 H new ATOM 0 HA SER A 77 -0.387 9.913 3.072 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.115 11.062 0.838 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.664 11.871 2.326 1.00 0.43 H new ATOM 0 HG SER A 77 -0.309 12.491 0.544 1.00 1.26 H new ATOM 981 N PRO A 78 -2.486 9.021 4.131 1.00 0.44 N ATOM 982 CA PRO A 78 -3.720 8.574 4.786 1.00 0.46 C ATOM 983 C PRO A 78 -4.800 9.652 4.759 1.00 0.47 C ATOM 984 O PRO A 78 -4.582 10.781 5.204 1.00 0.54 O ATOM 985 CB PRO A 78 -3.293 8.279 6.231 1.00 0.56 C ATOM 986 CG PRO A 78 -1.803 8.240 6.207 1.00 0.61 C ATOM 987 CD PRO A 78 -1.378 9.146 5.089 1.00 0.56 C ATOM 0 HA PRO A 78 -4.154 7.710 4.283 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.654 9.050 6.912 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.705 7.330 6.576 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.390 8.575 7.158 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.443 7.224 6.043 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.250 10.174 5.428 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.429 8.833 4.653 1.00 0.56 H new ATOM 995 N LEU A 79 -5.955 9.299 4.226 1.00 0.44 N ATOM 996 CA LEU A 79 -7.065 10.223 4.110 1.00 0.49 C ATOM 997 C LEU A 79 -8.055 9.986 5.240 1.00 0.57 C ATOM 998 O LEU A 79 -8.999 9.206 5.102 1.00 0.60 O ATOM 999 CB LEU A 79 -7.750 10.025 2.758 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.790 9.886 1.574 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.548 9.568 0.301 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.964 11.150 1.400 1.00 0.86 C ATOM 0 H LEU A 79 -6.149 8.366 3.862 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.696 11.246 4.178 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.375 9.134 2.809 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.414 10.870 2.574 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.112 9.059 1.784 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.845 9.474 -0.527 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.090 8.631 0.425 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.254 10.370 0.088 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.288 11.030 0.553 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.627 11.996 1.218 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.383 11.332 2.304 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.394 12.065 -5.854 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.757 10.959 -6.543 1.00 0.45 C ATOM 1145 C ALA A 91 -3.738 9.796 -6.668 1.00 0.39 C ATOM 1146 O ALA A 91 -4.952 9.997 -6.604 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.500 10.532 -5.801 1.00 0.45 C ATOM 0 HA ALA A 91 -2.467 11.277 -7.544 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.031 9.701 -6.328 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.804 11.370 -5.752 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -1.763 10.219 -4.791 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.224 8.590 -6.844 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.058 7.427 -7.030 1.00 0.26 C ATOM 1155 C GLN A 92 -4.644 6.971 -5.689 1.00 0.22 C ATOM 1156 O GLN A 92 -3.918 6.755 -4.721 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.228 6.341 -7.713 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.469 4.948 -7.194 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.933 3.885 -8.123 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.500 2.802 -8.224 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.841 4.182 -8.812 1.00 0.78 N ATOM 0 H GLN A 92 -2.223 8.396 -6.861 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.908 7.660 -7.671 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.441 6.358 -8.782 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.171 6.581 -7.594 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -3.000 4.842 -6.216 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.539 4.796 -7.052 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.399 5.094 -8.699 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.442 3.498 -9.455 1.00 0.78 H new ATOM 1170 N THR A 93 -5.957 6.840 -5.634 1.00 0.18 N ATOM 1171 CA THR A 93 -6.642 6.595 -4.379 1.00 0.17 C ATOM 1172 C THR A 93 -7.017 5.122 -4.230 1.00 0.17 C ATOM 1173 O THR A 93 -7.709 4.549 -5.075 1.00 0.21 O ATOM 1174 CB THR A 93 -7.904 7.469 -4.281 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.745 8.622 -5.117 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.134 7.924 -2.847 1.00 0.29 C ATOM 0 H THR A 93 -6.571 6.899 -6.446 1.00 0.18 H new ATOM 0 HA THR A 93 -5.960 6.856 -3.570 1.00 0.17 H new ATOM 0 HB THR A 93 -8.762 6.880 -4.606 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.548 9.181 -5.059 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.032 8.541 -2.800 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.259 7.053 -2.204 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.277 8.505 -2.508 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.549 4.519 -3.152 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.794 3.107 -2.878 1.00 0.16 C ATOM 1186 C VAL A 94 -7.162 2.879 -1.416 1.00 0.19 C ATOM 1187 O VAL A 94 -7.108 3.792 -0.594 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.561 2.238 -3.197 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.482 1.909 -4.679 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.293 2.937 -2.734 1.00 0.18 C ATOM 0 H VAL A 94 -5.989 4.989 -2.441 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.624 2.816 -3.522 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.662 1.297 -2.657 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.601 1.295 -4.869 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.376 1.363 -4.979 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.412 2.833 -5.253 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.429 2.314 -2.965 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.197 3.894 -3.247 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.342 3.105 -1.658 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.535 1.650 -1.107 1.00 0.20 N ATOM 1201 CA CYS A 95 -7.859 1.258 0.255 1.00 0.24 C ATOM 1202 C CYS A 95 -7.000 0.067 0.673 1.00 0.20 C ATOM 1203 O CYS A 95 -7.079 -0.997 0.063 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.343 0.898 0.358 1.00 0.29 C ATOM 1205 SG CYS A 95 -9.866 0.409 2.029 1.00 0.71 S ATOM 0 H CYS A 95 -7.622 0.897 -1.790 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.653 2.094 0.923 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -9.938 1.753 0.037 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.558 0.083 -0.333 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.135 0.125 2.021 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.185 0.250 1.704 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.249 -0.785 2.147 1.00 0.21 C ATOM 1212 C CYS A 96 -5.736 -1.491 3.401 1.00 0.22 C ATOM 1213 O CYS A 96 -6.684 -1.052 4.058 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.867 -0.187 2.418 1.00 0.27 C ATOM 1215 SG CYS A 96 -2.667 -0.389 1.058 1.00 0.61 S ATOM 0 H CYS A 96 -6.151 1.108 2.254 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.184 -1.515 1.340 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.981 0.876 2.628 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.457 -0.647 3.317 1.00 0.27 H new ATOM 1220 N THR A 97 -5.072 -2.591 3.728 1.00 0.20 N ATOM 1221 CA THR A 97 -5.365 -3.320 4.949 1.00 0.24 C ATOM 1222 C THR A 97 -4.556 -2.737 6.104 1.00 0.25 C ATOM 1223 O THR A 97 -4.997 -2.739 7.252 1.00 0.32 O ATOM 1224 CB THR A 97 -5.078 -4.839 4.801 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.449 -5.539 5.997 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.609 -5.110 4.502 1.00 0.28 C ATOM 0 H THR A 97 -4.326 -2.997 3.162 1.00 0.20 H new ATOM 0 HA THR A 97 -6.429 -3.211 5.157 1.00 0.24 H new ATOM 0 HB THR A 97 -5.675 -5.197 3.962 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.264 -6.495 5.887 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.449 -6.184 4.406 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.330 -4.617 3.571 1.00 0.28 H new ATOM 0 HG23 THR A 97 -2.995 -4.723 5.315 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.386 -2.199 5.774 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.490 -1.604 6.763 1.00 0.24 C ATOM 1236 C ASN A 98 -1.650 -0.518 6.113 1.00 0.21 C ATOM 1237 O ASN A 98 -1.540 -0.462 4.885 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.551 -2.648 7.391 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.234 -3.572 8.382 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.666 -4.673 8.032 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.333 -3.135 9.630 1.00 0.63 N ATOM 0 H ASN A 98 -3.032 -2.163 4.818 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.113 -1.184 7.552 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.107 -3.248 6.596 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.734 -2.131 7.895 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.779 -3.716 10.340 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.963 -2.218 9.880 1.00 0.63 H new ATOM 1248 N THR A 99 -1.062 0.334 6.935 1.00 0.23 N ATOM 1249 CA THR A 99 -0.160 1.362 6.451 1.00 0.23 C ATOM 1250 C THR A 99 1.157 1.295 7.212 1.00 0.22 C ATOM 1251 O THR A 99 1.184 1.247 8.446 1.00 0.26 O ATOM 1252 CB THR A 99 -0.783 2.772 6.557 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.165 3.776 6.170 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.295 3.055 7.963 1.00 0.42 C ATOM 0 H THR A 99 -1.195 0.333 7.946 1.00 0.23 H new ATOM 0 HA THR A 99 0.027 1.175 5.394 1.00 0.23 H new ATOM 0 HB THR A 99 -1.632 2.803 5.875 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.314 3.729 5.203 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.726 4.056 7.999 1.00 0.42 H new ATOM 0 HG22 THR A 99 -2.057 2.322 8.227 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.469 2.990 8.671 1.00 0.42 H new ATOM 1262 N TYR A 100 2.246 1.257 6.468 1.00 0.24 N ATOM 1263 CA TYR A 100 3.562 1.085 7.044 1.00 0.29 C ATOM 1264 C TYR A 100 4.471 2.258 6.712 1.00 0.26 C ATOM 1265 O TYR A 100 4.376 2.844 5.628 1.00 0.25 O ATOM 1266 CB TYR A 100 4.169 -0.216 6.525 1.00 0.41 C ATOM 1267 CG TYR A 100 3.708 -1.440 7.278 1.00 0.32 C ATOM 1268 CD1 TYR A 100 4.163 -1.700 8.563 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.820 -2.336 6.701 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.742 -2.820 9.254 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.398 -3.457 7.384 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.857 -3.688 8.670 1.00 0.47 C ATOM 1273 OH TYR A 100 2.440 -4.813 9.343 1.00 0.62 O ATOM 0 H TYR A 100 2.242 1.344 5.452 1.00 0.24 H new ATOM 0 HA TYR A 100 3.465 1.042 8.129 1.00 0.29 H new ATOM 0 HB2 TYR A 100 3.915 -0.331 5.471 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.255 -0.150 6.586 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.857 -1.017 9.030 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.454 -2.153 5.702 1.00 0.58 H new ATOM 0 HE1 TYR A 100 4.109 -3.011 10.252 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.713 -4.151 6.919 1.00 0.61 H new ATOM 0 HH TYR A 100 1.813 -5.316 8.783 1.00 0.62 H new ATOM 1283 N GLN A 101 5.338 2.607 7.662 1.00 0.28 N ATOM 1284 CA GLN A 101 6.324 3.663 7.463 1.00 0.28 C ATOM 1285 C GLN A 101 5.650 4.997 7.177 1.00 0.30 C ATOM 1286 O GLN A 101 6.151 5.799 6.391 1.00 0.34 O ATOM 1287 CB GLN A 101 7.265 3.286 6.322 1.00 0.25 C ATOM 1288 CG GLN A 101 8.424 2.412 6.753 1.00 0.27 C ATOM 1289 CD GLN A 101 9.539 3.222 7.371 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.462 3.660 6.538 1.00 0.80 O flip ATOM 1291 NE2 GLN A 101 9.572 3.449 8.580 1.00 0.67 N flip ATOM 0 H GLN A 101 5.375 2.169 8.582 1.00 0.28 H new ATOM 0 HA GLN A 101 6.901 3.772 8.381 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.697 2.766 5.551 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.657 4.197 5.870 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.073 1.671 7.471 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.807 1.865 5.891 1.00 0.27 H new ATOM 0 HE21 GLN A 101 8.835 3.089 9.187 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.336 3.997 8.975 1.00 0.67 H new ATOM 1300 N HIS A 102 4.494 5.209 7.807 1.00 0.35 N ATOM 1301 CA HIS A 102 3.711 6.438 7.645 1.00 0.40 C ATOM 1302 C HIS A 102 3.170 6.602 6.223 1.00 0.34 C ATOM 1303 O HIS A 102 2.475 7.572 5.928 1.00 0.38 O ATOM 1304 CB HIS A 102 4.531 7.671 8.037 1.00 0.49 C ATOM 1305 CG HIS A 102 4.636 7.884 9.515 1.00 1.01 C ATOM 1306 ND1 HIS A 102 4.135 8.999 10.151 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.196 7.122 10.486 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.382 8.915 11.445 1.00 2.12 C ATOM 1309 NE2 HIS A 102 5.023 7.785 11.673 1.00 2.09 N ATOM 0 H HIS A 102 4.072 4.534 8.445 1.00 0.35 H new ATOM 0 HA HIS A 102 2.857 6.350 8.317 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.534 7.575 7.621 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.081 8.554 7.583 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.687 6.170 10.350 1.00 1.41 H new ATOM 0 HE1 HIS A 102 4.106 9.647 12.190 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.339 7.457 12.586 1.00 2.09 H new ATOM 1318 N GLY A 103 3.481 5.658 5.347 1.00 0.28 N ATOM 1319 CA GLY A 103 2.952 5.701 4.004 1.00 0.25 C ATOM 1320 C GLY A 103 3.939 5.192 2.978 1.00 0.22 C ATOM 1321 O GLY A 103 3.541 4.817 1.879 1.00 0.22 O ATOM 0 H GLY A 103 4.090 4.864 5.544 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.042 5.103 3.956 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.674 6.726 3.759 1.00 0.25 H new ATOM 1325 N LEU A 104 5.223 5.182 3.340 1.00 0.22 N ATOM 1326 CA LEU A 104 6.287 4.724 2.441 1.00 0.22 C ATOM 1327 C LEU A 104 5.945 3.366 1.832 1.00 0.19 C ATOM 1328 O LEU A 104 6.194 3.126 0.652 1.00 0.21 O ATOM 1329 CB LEU A 104 7.631 4.626 3.175 1.00 0.26 C ATOM 1330 CG LEU A 104 8.074 5.874 3.946 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.486 5.710 4.464 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.981 7.110 3.088 1.00 0.34 C ATOM 0 H LEU A 104 5.554 5.488 4.255 1.00 0.22 H new ATOM 0 HA LEU A 104 6.372 5.462 1.643 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.579 3.792 3.875 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.403 4.382 2.445 1.00 0.26 H new ATOM 0 HG LEU A 104 7.398 5.993 4.793 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.780 6.607 5.008 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.531 4.850 5.132 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.165 5.555 3.626 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.302 7.978 3.664 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.624 6.996 2.215 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.950 7.251 2.764 1.00 0.34 H new ATOM 1344 N VAL A 105 5.389 2.486 2.650 1.00 0.19 N ATOM 1345 CA VAL A 105 4.892 1.195 2.185 1.00 0.19 C ATOM 1346 C VAL A 105 3.477 0.959 2.684 1.00 0.20 C ATOM 1347 O VAL A 105 3.215 0.934 3.881 1.00 0.41 O ATOM 1348 CB VAL A 105 5.788 0.030 2.641 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.899 -0.207 1.641 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.378 0.301 4.012 1.00 0.69 C ATOM 0 H VAL A 105 5.269 2.643 3.651 1.00 0.19 H new ATOM 0 HA VAL A 105 4.902 1.227 1.096 1.00 0.19 H new ATOM 0 HB VAL A 105 5.167 -0.864 2.702 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.523 -1.034 1.979 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.468 -0.451 0.670 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.507 0.693 1.553 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.007 -0.538 4.310 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.979 1.210 3.976 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.573 0.426 4.736 1.00 0.69 H new ATOM 1360 N ASN A 106 2.572 0.809 1.755 1.00 0.22 N ATOM 1361 CA ASN A 106 1.188 0.525 2.068 1.00 0.24 C ATOM 1362 C ASN A 106 0.878 -0.893 1.621 1.00 0.23 C ATOM 1363 O ASN A 106 1.418 -1.339 0.617 1.00 0.29 O ATOM 1364 CB ASN A 106 0.295 1.537 1.352 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.729 2.175 2.270 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.501 2.325 3.469 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.858 2.567 1.710 1.00 0.88 N ATOM 0 H ASN A 106 2.769 0.879 0.757 1.00 0.22 H new ATOM 0 HA ASN A 106 1.004 0.607 3.139 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.918 2.317 0.913 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.221 1.041 0.530 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.580 3.013 2.276 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -2.008 2.424 0.711 1.00 0.88 H new ATOM 1374 N VAL A 107 0.048 -1.619 2.355 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.179 -3.027 2.038 1.00 0.21 C ATOM 1376 C VAL A 107 -1.647 -3.374 1.888 1.00 0.20 C ATOM 1377 O VAL A 107 -2.490 -2.937 2.673 1.00 0.21 O ATOM 1378 CB VAL A 107 0.434 -3.966 3.092 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.947 -4.025 2.955 1.00 0.30 C ATOM 1380 CG2 VAL A 107 0.046 -3.533 4.495 1.00 0.27 C ATOM 0 H VAL A 107 -0.472 -1.269 3.160 1.00 0.20 H new ATOM 0 HA VAL A 107 0.317 -3.176 1.079 1.00 0.21 H new ATOM 0 HB VAL A 107 0.036 -4.966 2.918 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.355 -4.695 3.712 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.208 -4.395 1.964 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.364 -3.027 3.092 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.491 -4.212 5.222 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.407 -2.520 4.676 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.039 -3.555 4.596 1.00 0.27 H new ATOM 1390 N GLY A 108 -1.932 -4.176 0.872 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.275 -4.654 0.646 1.00 0.20 C ATOM 1392 C GLY A 108 -4.190 -3.558 0.164 1.00 0.15 C ATOM 1393 O GLY A 108 -5.265 -3.351 0.720 1.00 0.16 O ATOM 0 H GLY A 108 -1.245 -4.506 0.194 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.255 -5.459 -0.089 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.670 -5.076 1.570 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.767 -2.853 -0.871 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.555 -1.745 -1.385 1.00 0.13 C ATOM 1399 C CYS A 109 -5.398 -2.166 -2.567 1.00 0.13 C ATOM 1400 O CYS A 109 -4.921 -2.818 -3.492 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.678 -0.560 -1.795 1.00 0.16 C ATOM 1402 SG CYS A 109 -3.432 0.678 -0.479 1.00 0.43 S ATOM 0 H CYS A 109 -2.893 -3.025 -1.368 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.208 -1.433 -0.570 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.705 -0.935 -2.112 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -4.128 -0.071 -2.659 1.00 0.16 H new ATOM 1407 N THR A 110 -6.661 -1.799 -2.510 1.00 0.16 N ATOM 1408 CA THR A 110 -7.578 -2.006 -3.606 1.00 0.19 C ATOM 1409 C THR A 110 -8.062 -0.660 -4.128 1.00 0.20 C ATOM 1410 O THR A 110 -8.271 0.268 -3.345 1.00 0.21 O ATOM 1411 CB THR A 110 -8.788 -2.847 -3.171 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.354 -2.307 -1.966 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.392 -4.296 -2.941 1.00 0.30 C ATOM 0 H THR A 110 -7.080 -1.347 -1.697 1.00 0.16 H new ATOM 0 HA THR A 110 -7.049 -2.545 -4.392 1.00 0.19 H new ATOM 0 HB THR A 110 -9.528 -2.813 -3.971 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.126 -2.848 -1.696 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.268 -4.868 -2.634 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.990 -4.714 -3.864 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.634 -4.346 -2.160 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.217 -0.516 -5.449 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.668 0.735 -6.061 1.00 0.25 C ATOM 1423 C PRO A 111 -10.114 1.050 -5.704 1.00 0.28 C ATOM 1424 O PRO A 111 -11.049 0.394 -6.171 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.506 0.471 -7.566 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.596 -0.704 -7.644 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.965 -1.542 -6.466 1.00 0.32 C ATOM 0 HA PRO A 111 -8.102 1.600 -5.716 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.466 0.261 -8.037 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.082 1.336 -8.077 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.732 -1.250 -8.578 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.550 -0.399 -7.602 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.845 -2.155 -6.658 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -7.162 -2.219 -6.176 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.284 2.058 -4.861 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.600 2.464 -4.406 1.00 0.36 C ATOM 1437 C ILE A 112 -12.236 3.426 -5.404 1.00 0.52 C ATOM 1438 O ILE A 112 -11.912 4.614 -5.452 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.550 3.093 -2.990 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.892 3.738 -2.631 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.413 4.100 -2.869 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.899 4.427 -1.280 1.00 0.59 C ATOM 0 H ILE A 112 -9.518 2.612 -4.477 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.218 1.569 -4.341 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.357 2.290 -2.278 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.152 4.465 -3.400 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.667 2.972 -2.641 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.406 4.522 -1.864 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.463 3.601 -3.059 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.555 4.899 -3.597 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.883 4.859 -1.097 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.671 3.701 -0.500 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.148 5.217 -1.271 1.00 0.59 H new