USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 99 THR OG1 : rot 70:sc= 1.09 USER MOD Set 1.2: A 106 ASN : amide:sc= 0.325 K(o=1.4,f=-0.71) USER MOD Set 2.1: A 44 THR OG1 : rot -120:sc= 1.18 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.592 K(o=1.8,f=-2.6) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -3.69! USER MOD Single : A 42 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.5!) USER MOD Single : A 43 LYS NZ :NH3+ 151:sc= 0.746 (180deg=-0.404) USER MOD Single : A 47 SER OG : rot -66:sc= 1.19 USER MOD Single : A 48 LYS NZ :NH3+ -120:sc= 0.528 (180deg=0.175) USER MOD Single : A 49 HIS : no HD1:sc= -0.0293 X(o=-0.029,f=-0.0011) 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 76:sc= 0.748 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 64 LYS NZ :NH3+ 148:sc= 1.19 (180deg=0.543) USER MOD Single : A 69 LYS NZ :NH3+ -162:sc= -0.0807 (180deg=-0.43) USER MOD Single : A 75 ASN : amide:sc= -2.07 K(o=-2.1,f=-0.44) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.029 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= -0.456 K(o=-0.46,f=-3.3!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.8! C(o=-3.8!,f=-2.3!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.502 6.244 4.020 1.00 0.59 N ATOM 374 CA VAL A 38 -8.192 5.729 2.698 1.00 0.45 C ATOM 375 C VAL A 38 -6.786 6.183 2.330 1.00 0.36 C ATOM 376 O VAL A 38 -6.250 7.081 2.967 1.00 0.41 O ATOM 377 CB VAL A 38 -9.225 6.236 1.658 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.870 5.798 0.248 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.611 5.743 2.026 1.00 0.54 C ATOM 0 HA VAL A 38 -8.241 4.640 2.700 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.209 7.326 1.676 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.619 6.174 -0.449 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.892 6.196 -0.021 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.845 4.709 0.201 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.332 6.102 1.292 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.618 4.653 2.038 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -10.881 6.119 3.013 1.00 0.54 H new ATOM 389 N TYR A 39 -6.168 5.572 1.342 1.00 0.31 N ATOM 390 CA TYR A 39 -4.817 5.959 0.986 1.00 0.28 C ATOM 391 C TYR A 39 -4.721 6.346 -0.474 1.00 0.24 C ATOM 392 O TYR A 39 -5.192 5.636 -1.361 1.00 0.28 O ATOM 393 CB TYR A 39 -3.831 4.836 1.293 1.00 0.33 C ATOM 394 CG TYR A 39 -3.948 4.298 2.704 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.250 4.880 3.754 1.00 0.53 C ATOM 396 CD2 TYR A 39 -4.768 3.211 2.983 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.365 4.391 5.042 1.00 0.57 C ATOM 398 CE2 TYR A 39 -4.888 2.718 4.266 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.185 3.309 5.292 1.00 0.46 C ATOM 400 OH TYR A 39 -4.307 2.820 6.575 1.00 0.52 O ATOM 0 H TYR A 39 -6.568 4.820 0.780 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.558 6.829 1.589 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -3.990 4.021 0.587 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.816 5.201 1.135 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.608 5.727 3.562 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.321 2.744 2.181 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -2.816 4.853 5.849 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -5.530 1.873 4.465 1.00 0.78 H new ATOM 0 HH TYR A 39 -4.923 2.058 6.577 1.00 0.52 H new ATOM 410 N CYS A 40 -4.116 7.487 -0.717 1.00 0.22 N ATOM 411 CA CYS A 40 -3.886 7.942 -2.069 1.00 0.22 C ATOM 412 C CYS A 40 -2.418 7.760 -2.421 1.00 0.22 C ATOM 413 O CYS A 40 -1.553 8.487 -1.933 1.00 0.30 O ATOM 414 CB CYS A 40 -4.300 9.402 -2.235 1.00 0.30 C ATOM 415 SG CYS A 40 -4.267 9.968 -3.962 1.00 0.82 S ATOM 0 H CYS A 40 -3.773 8.119 0.007 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.496 7.347 -2.748 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.306 9.535 -1.836 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.636 10.030 -1.641 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.632 11.214 -4.017 1.00 0.82 H new ATOM 420 N CYS A 41 -2.144 6.767 -3.245 1.00 0.18 N ATOM 421 CA CYS A 41 -0.787 6.434 -3.626 1.00 0.21 C ATOM 422 C CYS A 41 -0.448 7.050 -4.967 1.00 0.22 C ATOM 423 O CYS A 41 -1.224 6.969 -5.917 1.00 0.24 O ATOM 424 CB CYS A 41 -0.637 4.916 -3.700 1.00 0.20 C ATOM 425 SG CYS A 41 -1.094 4.058 -2.161 1.00 0.24 S ATOM 0 H CYS A 41 -2.855 6.170 -3.668 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.102 6.832 -2.878 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.256 4.538 -4.514 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.397 4.674 -3.947 1.00 0.20 H new ATOM 430 N ASN A 42 0.721 7.673 -5.030 1.00 0.25 N ATOM 431 CA ASN A 42 1.233 8.247 -6.271 1.00 0.30 C ATOM 432 C ASN A 42 1.349 7.160 -7.330 1.00 0.26 C ATOM 433 O ASN A 42 1.307 7.425 -8.526 1.00 0.32 O ATOM 434 CB ASN A 42 2.601 8.885 -6.024 1.00 0.38 C ATOM 435 CG ASN A 42 2.542 10.098 -5.112 1.00 1.21 C ATOM 436 OD1 ASN A 42 1.700 10.185 -4.219 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.445 11.041 -5.321 1.00 1.79 N ATOM 0 H ASN A 42 1.340 7.795 -4.228 1.00 0.25 H new ATOM 0 HA ASN A 42 0.543 9.015 -6.622 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.267 8.142 -5.586 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.035 9.178 -6.980 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.458 11.874 -4.732 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.128 10.936 -6.071 1.00 1.79 H new ATOM 444 N LYS A 43 1.487 5.936 -6.839 1.00 0.22 N ATOM 445 CA LYS A 43 1.562 4.724 -7.637 1.00 0.20 C ATOM 446 C LYS A 43 1.285 3.552 -6.712 1.00 0.18 C ATOM 447 O LYS A 43 1.778 3.536 -5.585 1.00 0.27 O ATOM 448 CB LYS A 43 2.965 4.531 -8.245 1.00 0.26 C ATOM 449 CG LYS A 43 3.296 5.347 -9.487 1.00 0.80 C ATOM 450 CD LYS A 43 2.587 4.824 -10.725 1.00 1.17 C ATOM 451 CE LYS A 43 1.283 5.554 -10.959 1.00 1.79 C ATOM 452 NZ LYS A 43 1.499 6.994 -11.273 1.00 2.58 N ATOM 0 H LYS A 43 1.552 5.755 -5.837 1.00 0.22 H new ATOM 0 HA LYS A 43 0.841 4.791 -8.452 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.702 4.767 -7.478 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.086 3.476 -8.490 1.00 0.26 H new ATOM 0 HG2 LYS A 43 3.015 6.387 -9.322 1.00 0.80 H new ATOM 0 HG3 LYS A 43 4.373 5.331 -9.654 1.00 0.80 H new ATOM 0 HD2 LYS A 43 3.234 4.942 -11.594 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.394 3.757 -10.613 1.00 1.17 H new ATOM 0 HE2 LYS A 43 0.745 5.081 -11.780 1.00 1.79 H new ATOM 0 HE3 LYS A 43 0.654 5.466 -10.073 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 0.727 7.337 -11.879 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 1.516 7.543 -10.390 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 2.406 7.109 -11.769 1.00 2.58 H new ATOM 466 N THR A 44 0.472 2.603 -7.126 1.00 0.15 N ATOM 467 CA THR A 44 0.442 1.339 -6.424 1.00 0.16 C ATOM 468 C THR A 44 1.403 0.365 -7.068 1.00 0.21 C ATOM 469 O THR A 44 1.795 0.532 -8.226 1.00 0.37 O ATOM 470 CB THR A 44 -0.953 0.716 -6.372 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.535 0.694 -7.679 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.826 1.483 -5.401 1.00 0.21 C ATOM 0 H THR A 44 -0.160 2.678 -7.923 1.00 0.15 H new ATOM 0 HA THR A 44 0.742 1.547 -5.397 1.00 0.16 H new ATOM 0 HB THR A 44 -0.872 -0.313 -6.021 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.363 1.218 -7.677 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.818 1.033 -5.370 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.381 1.449 -4.407 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.908 2.520 -5.727 1.00 0.21 H new ATOM 480 N GLU A 45 1.781 -0.640 -6.315 1.00 0.14 N ATOM 481 CA GLU A 45 2.726 -1.626 -6.786 1.00 0.19 C ATOM 482 C GLU A 45 2.138 -3.017 -6.625 1.00 0.16 C ATOM 483 O GLU A 45 1.477 -3.307 -5.630 1.00 0.15 O ATOM 484 CB GLU A 45 4.037 -1.506 -6.012 1.00 0.27 C ATOM 485 CG GLU A 45 5.199 -2.210 -6.688 1.00 0.51 C ATOM 486 CD GLU A 45 5.505 -1.622 -8.044 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.212 -0.600 -8.107 1.00 1.12 O ATOM 488 OE2 GLU A 45 5.036 -2.177 -9.060 1.00 1.07 O ATOM 0 H GLU A 45 1.445 -0.798 -5.365 1.00 0.14 H new ATOM 0 HA GLU A 45 2.932 -1.452 -7.842 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.283 -0.451 -5.888 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.901 -1.921 -5.013 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.083 -2.140 -6.055 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.968 -3.270 -6.796 1.00 0.51 H new ATOM 495 N ASP A 46 2.376 -3.866 -7.610 1.00 0.25 N ATOM 496 CA ASP A 46 1.833 -5.219 -7.606 1.00 0.27 C ATOM 497 C ASP A 46 2.549 -6.074 -6.578 1.00 0.28 C ATOM 498 O ASP A 46 3.711 -6.436 -6.765 1.00 0.34 O ATOM 499 CB ASP A 46 1.954 -5.856 -8.992 1.00 0.40 C ATOM 500 CG ASP A 46 1.065 -5.195 -10.025 1.00 1.08 C ATOM 501 OD1 ASP A 46 1.388 -4.071 -10.470 1.00 1.77 O ATOM 502 OD2 ASP A 46 0.046 -5.802 -10.412 1.00 1.40 O ATOM 0 H ASP A 46 2.944 -3.643 -8.427 1.00 0.25 H new ATOM 0 HA ASP A 46 0.777 -5.160 -7.342 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.991 -5.799 -9.323 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.699 -6.913 -8.924 1.00 0.40 H new ATOM 507 N SER A 47 1.845 -6.404 -5.499 1.00 0.28 N ATOM 508 CA SER A 47 2.426 -7.153 -4.382 1.00 0.37 C ATOM 509 C SER A 47 2.861 -8.566 -4.787 1.00 0.49 C ATOM 510 O SER A 47 3.439 -9.301 -3.988 1.00 0.68 O ATOM 511 CB SER A 47 1.428 -7.237 -3.227 1.00 0.48 C ATOM 512 OG SER A 47 0.289 -7.999 -3.583 1.00 0.92 O ATOM 0 H SER A 47 0.862 -6.163 -5.372 1.00 0.28 H new ATOM 0 HA SER A 47 3.317 -6.611 -4.066 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.911 -7.685 -2.359 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.120 -6.233 -2.937 1.00 0.48 H new ATOM 0 HG SER A 47 -0.209 -7.534 -4.288 1.00 0.92 H new ATOM 518 N LYS A 48 2.570 -8.943 -6.018 1.00 0.43 N ATOM 519 CA LYS A 48 2.959 -10.236 -6.534 1.00 0.54 C ATOM 520 C LYS A 48 4.451 -10.262 -6.816 1.00 0.67 C ATOM 521 O LYS A 48 5.140 -11.238 -6.525 1.00 0.90 O ATOM 522 CB LYS A 48 2.186 -10.549 -7.816 1.00 0.52 C ATOM 523 CG LYS A 48 0.702 -10.720 -7.602 1.00 0.55 C ATOM 524 CD LYS A 48 0.001 -9.413 -7.275 1.00 1.39 C ATOM 525 CE LYS A 48 -1.498 -9.609 -7.109 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.820 -10.611 -6.055 1.00 2.77 N ATOM 0 H LYS A 48 2.060 -8.362 -6.683 1.00 0.43 H new ATOM 0 HA LYS A 48 2.725 -10.992 -5.784 1.00 0.54 H new ATOM 0 HB2 LYS A 48 2.351 -9.746 -8.534 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.588 -11.460 -8.259 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.257 -11.151 -8.499 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.536 -11.429 -6.791 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.418 -8.995 -6.359 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.188 -8.690 -8.069 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.962 -8.656 -6.856 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.928 -9.931 -8.058 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.357 -11.396 -6.475 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -0.938 -10.976 -5.642 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.390 -10.161 -5.311 1.00 2.77 H new ATOM 540 N HIS A 49 4.934 -9.174 -7.391 1.00 0.61 N ATOM 541 CA HIS A 49 6.327 -9.060 -7.785 1.00 0.79 C ATOM 542 C HIS A 49 6.842 -7.651 -7.540 1.00 0.60 C ATOM 543 O HIS A 49 7.127 -6.922 -8.489 1.00 0.62 O ATOM 544 CB HIS A 49 6.497 -9.389 -9.267 1.00 1.05 C ATOM 545 CG HIS A 49 6.329 -10.835 -9.617 1.00 1.41 C ATOM 546 ND1 HIS A 49 7.391 -11.689 -9.825 1.00 1.95 N ATOM 547 CD2 HIS A 49 5.212 -11.576 -9.806 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.933 -12.890 -10.124 1.00 2.33 C ATOM 549 NE2 HIS A 49 5.616 -12.848 -10.120 1.00 2.03 N ATOM 0 H HIS A 49 4.373 -8.347 -7.597 1.00 0.61 H new ATOM 0 HA HIS A 49 6.897 -9.768 -7.183 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.775 -8.806 -9.838 1.00 1.05 H new ATOM 0 HB3 HIS A 49 7.489 -9.067 -9.584 1.00 1.05 H new ATOM 0 HD2 HIS A 49 4.192 -11.230 -9.725 1.00 1.48 H new ATOM 0 HE1 HIS A 49 7.536 -13.761 -10.336 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.997 -13.634 -10.318 1.00 2.03 H new ATOM 558 N LEU A 50 6.931 -7.258 -6.279 1.00 0.50 N ATOM 559 CA LEU A 50 7.506 -5.975 -5.921 1.00 0.37 C ATOM 560 C LEU A 50 8.929 -5.833 -6.449 1.00 0.36 C ATOM 561 O LEU A 50 9.668 -6.814 -6.565 1.00 0.44 O ATOM 562 CB LEU A 50 7.524 -5.808 -4.404 1.00 0.40 C ATOM 563 CG LEU A 50 6.165 -5.686 -3.720 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.224 -4.822 -4.532 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.564 -7.046 -3.435 1.00 1.16 C ATOM 0 H LEU A 50 6.611 -7.813 -5.485 1.00 0.50 H new ATOM 0 HA LEU A 50 6.884 -5.203 -6.375 1.00 0.37 H new ATOM 0 HB2 LEU A 50 8.049 -6.660 -3.972 1.00 0.40 H new ATOM 0 HB3 LEU A 50 8.108 -4.919 -4.165 1.00 0.40 H new ATOM 0 HG LEU A 50 6.320 -5.195 -2.759 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.263 -4.752 -4.022 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.650 -3.825 -4.643 1.00 1.04 H new ATOM 0 HD13 LEU A 50 5.080 -5.267 -5.517 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.597 -6.922 -2.948 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.432 -7.589 -4.371 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.230 -7.608 -2.781 1.00 1.16 H new ATOM 577 N ASP A 51 9.303 -4.601 -6.762 1.00 0.36 N ATOM 578 CA ASP A 51 10.668 -4.295 -7.175 1.00 0.44 C ATOM 579 C ASP A 51 11.610 -4.453 -5.994 1.00 0.37 C ATOM 580 O ASP A 51 11.150 -4.540 -4.853 1.00 0.35 O ATOM 581 CB ASP A 51 10.764 -2.868 -7.721 1.00 0.59 C ATOM 582 CG ASP A 51 10.182 -2.727 -9.110 1.00 1.01 C ATOM 583 OD1 ASP A 51 8.958 -2.520 -9.230 1.00 1.28 O ATOM 584 OD2 ASP A 51 10.951 -2.814 -10.089 1.00 1.81 O ATOM 0 H ASP A 51 8.680 -3.794 -6.738 1.00 0.36 H new ATOM 0 HA ASP A 51 10.952 -4.989 -7.966 1.00 0.44 H new ATOM 0 HB2 ASP A 51 10.244 -2.190 -7.044 1.00 0.59 H new ATOM 0 HB3 ASP A 51 11.810 -2.561 -7.738 1.00 0.59 H new ATOM 589 N LYS A 52 12.913 -4.490 -6.245 1.00 0.38 N ATOM 590 CA LYS A 52 13.873 -4.680 -5.160 1.00 0.36 C ATOM 591 C LYS A 52 13.739 -3.576 -4.125 1.00 0.30 C ATOM 592 O LYS A 52 13.663 -3.849 -2.932 1.00 0.30 O ATOM 593 CB LYS A 52 15.319 -4.717 -5.657 1.00 0.47 C ATOM 594 CG LYS A 52 15.685 -5.959 -6.457 1.00 1.21 C ATOM 595 CD LYS A 52 15.235 -5.858 -7.903 1.00 2.20 C ATOM 596 CE LYS A 52 15.643 -7.088 -8.696 1.00 2.80 C ATOM 597 NZ LYS A 52 15.349 -6.932 -10.144 1.00 3.23 N ATOM 0 H LYS A 52 13.326 -4.393 -7.173 1.00 0.38 H new ATOM 0 HA LYS A 52 13.641 -5.646 -4.712 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.499 -3.837 -6.275 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.986 -4.645 -4.798 1.00 0.47 H new ATOM 0 HG2 LYS A 52 16.764 -6.107 -6.423 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.228 -6.835 -5.996 1.00 1.21 H new ATOM 0 HD2 LYS A 52 14.152 -5.741 -7.942 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.668 -4.968 -8.360 1.00 2.20 H new ATOM 0 HE2 LYS A 52 16.709 -7.272 -8.559 1.00 2.80 H new ATOM 0 HE3 LYS A 52 15.116 -7.961 -8.310 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 15.641 -7.791 -10.652 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 14.329 -6.781 -10.277 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 15.871 -6.114 -10.518 1.00 3.23 H new ATOM 611 N GLY A 53 13.689 -2.336 -4.598 1.00 0.34 N ATOM 612 CA GLY A 53 13.582 -1.198 -3.705 1.00 0.31 C ATOM 613 C GLY A 53 12.387 -1.297 -2.780 1.00 0.27 C ATOM 614 O GLY A 53 12.481 -0.962 -1.603 1.00 0.25 O ATOM 0 H GLY A 53 13.721 -2.098 -5.589 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.492 -1.120 -3.110 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.507 -0.284 -4.294 1.00 0.31 H new ATOM 618 N THR A 54 11.273 -1.781 -3.303 1.00 0.27 N ATOM 619 CA THR A 54 10.061 -1.920 -2.513 1.00 0.25 C ATOM 620 C THR A 54 10.145 -3.145 -1.618 1.00 0.20 C ATOM 621 O THR A 54 9.782 -3.092 -0.442 1.00 0.17 O ATOM 622 CB THR A 54 8.814 -2.012 -3.408 1.00 0.29 C ATOM 623 OG1 THR A 54 8.851 -0.973 -4.398 1.00 0.36 O ATOM 624 CG2 THR A 54 7.544 -1.889 -2.573 1.00 0.25 C ATOM 0 H THR A 54 11.183 -2.085 -4.273 1.00 0.27 H new ATOM 0 HA THR A 54 9.970 -1.029 -1.892 1.00 0.25 H new ATOM 0 HB THR A 54 8.810 -2.983 -3.903 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.056 -1.035 -4.968 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.672 -1.956 -3.224 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.512 -2.694 -1.839 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.539 -0.928 -2.058 1.00 0.25 H new ATOM 632 N THR A 55 10.637 -4.242 -2.179 1.00 0.22 N ATOM 633 CA THR A 55 10.888 -5.448 -1.411 1.00 0.21 C ATOM 634 C THR A 55 11.819 -5.133 -0.244 1.00 0.19 C ATOM 635 O THR A 55 11.705 -5.708 0.838 1.00 0.19 O ATOM 636 CB THR A 55 11.518 -6.542 -2.297 1.00 0.26 C ATOM 637 OG1 THR A 55 10.613 -6.897 -3.352 1.00 0.30 O ATOM 638 CG2 THR A 55 11.870 -7.774 -1.482 1.00 0.29 C ATOM 0 H THR A 55 10.870 -4.318 -3.169 1.00 0.22 H new ATOM 0 HA THR A 55 9.936 -5.817 -1.030 1.00 0.21 H new ATOM 0 HB THR A 55 12.438 -6.144 -2.725 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.617 -6.196 -4.037 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.312 -8.527 -2.134 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.584 -7.504 -0.704 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.967 -8.176 -1.023 1.00 0.29 H new ATOM 646 N ALA A 56 12.725 -4.197 -0.483 1.00 0.19 N ATOM 647 CA ALA A 56 13.634 -3.718 0.539 1.00 0.20 C ATOM 648 C ALA A 56 12.875 -3.151 1.734 1.00 0.18 C ATOM 649 O ALA A 56 13.090 -3.591 2.860 1.00 0.20 O ATOM 650 CB ALA A 56 14.572 -2.672 -0.039 1.00 0.23 C ATOM 0 H ALA A 56 12.848 -3.750 -1.392 1.00 0.19 H new ATOM 0 HA ALA A 56 14.223 -4.565 0.890 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.249 -2.321 0.739 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.150 -3.111 -0.852 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.990 -1.832 -0.420 1.00 0.23 H new ATOM 656 N LEU A 57 11.977 -2.194 1.484 1.00 0.16 N ATOM 657 CA LEU A 57 11.201 -1.566 2.563 1.00 0.15 C ATOM 658 C LEU A 57 10.419 -2.616 3.317 1.00 0.14 C ATOM 659 O LEU A 57 10.397 -2.641 4.546 1.00 0.16 O ATOM 660 CB LEU A 57 10.196 -0.536 2.039 1.00 0.18 C ATOM 661 CG LEU A 57 10.751 0.678 1.293 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.262 0.771 1.415 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.331 0.613 -0.162 1.00 0.24 C ATOM 0 H LEU A 57 11.768 -1.837 0.551 1.00 0.16 H new ATOM 0 HA LEU A 57 11.922 -1.064 3.208 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.503 -1.051 1.374 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.614 -0.173 2.886 1.00 0.18 H new ATOM 0 HG LEU A 57 10.339 1.579 1.748 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.618 1.646 0.872 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.537 0.860 2.466 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.717 -0.126 0.995 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.727 1.478 -0.694 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.721 -0.300 -0.613 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.243 0.613 -0.227 1.00 0.24 H new ATOM 675 N LEU A 58 9.766 -3.475 2.559 1.00 0.12 N ATOM 676 CA LEU A 58 8.985 -4.552 3.130 1.00 0.13 C ATOM 677 C LEU A 58 9.865 -5.437 3.992 1.00 0.15 C ATOM 678 O LEU A 58 9.492 -5.804 5.103 1.00 0.18 O ATOM 679 CB LEU A 58 8.343 -5.367 2.019 1.00 0.15 C ATOM 680 CG LEU A 58 7.577 -4.542 0.980 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.043 -5.440 -0.113 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.439 -3.770 1.629 1.00 0.18 C ATOM 0 H LEU A 58 9.762 -3.446 1.539 1.00 0.12 H new ATOM 0 HA LEU A 58 8.200 -4.129 3.757 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.120 -5.937 1.509 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.659 -6.089 2.465 1.00 0.15 H new ATOM 0 HG LEU A 58 8.269 -3.823 0.540 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.501 -4.840 -0.844 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.873 -5.948 -0.604 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.370 -6.180 0.320 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.911 -3.193 0.870 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.747 -4.469 2.099 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.842 -3.094 2.384 1.00 0.18 H new ATOM 694 N GLY A 59 11.038 -5.764 3.473 1.00 0.16 N ATOM 695 CA GLY A 59 12.003 -6.521 4.236 1.00 0.21 C ATOM 696 C GLY A 59 12.424 -5.814 5.516 1.00 0.22 C ATOM 697 O GLY A 59 12.621 -6.461 6.544 1.00 0.26 O ATOM 0 H GLY A 59 11.339 -5.516 2.530 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.580 -7.494 4.485 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.884 -6.704 3.620 1.00 0.21 H new ATOM 701 N LEU A 60 12.548 -4.483 5.454 1.00 0.20 N ATOM 702 CA LEU A 60 12.917 -3.682 6.626 1.00 0.23 C ATOM 703 C LEU A 60 11.892 -3.859 7.728 1.00 0.22 C ATOM 704 O LEU A 60 12.219 -4.057 8.899 1.00 0.31 O ATOM 705 CB LEU A 60 12.989 -2.188 6.275 1.00 0.24 C ATOM 706 CG LEU A 60 13.879 -1.817 5.090 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.069 -0.312 5.021 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.212 -2.535 5.185 1.00 0.34 C ATOM 0 H LEU A 60 12.398 -3.938 4.605 1.00 0.20 H new ATOM 0 HA LEU A 60 13.896 -4.026 6.960 1.00 0.23 H new ATOM 0 HB2 LEU A 60 11.979 -1.835 6.069 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.343 -1.646 7.152 1.00 0.24 H new ATOM 0 HG LEU A 60 13.390 -2.136 4.170 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.705 -0.064 4.171 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.100 0.172 4.902 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.539 0.038 5.940 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.835 -2.260 4.334 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.714 -2.249 6.109 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.046 -3.612 5.181 1.00 0.34 H new ATOM 720 N LEU A 61 10.642 -3.787 7.324 1.00 0.19 N ATOM 721 CA LEU A 61 9.519 -3.848 8.242 1.00 0.23 C ATOM 722 C LEU A 61 9.111 -5.288 8.525 1.00 0.27 C ATOM 723 O LEU A 61 8.164 -5.539 9.266 1.00 0.36 O ATOM 724 CB LEU A 61 8.354 -3.072 7.648 1.00 0.24 C ATOM 725 CG LEU A 61 8.684 -1.625 7.298 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.844 -1.164 6.130 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.463 -0.718 8.495 1.00 0.27 C ATOM 0 H LEU A 61 10.372 -3.684 6.346 1.00 0.19 H new ATOM 0 HA LEU A 61 9.814 -3.402 9.192 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.012 -3.583 6.748 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.525 -3.083 8.356 1.00 0.24 H new ATOM 0 HG LEU A 61 9.736 -1.572 7.017 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.090 -0.129 5.891 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.047 -1.795 5.264 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.788 -1.235 6.391 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.705 0.309 8.223 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.420 -0.775 8.807 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.105 -1.036 9.316 1.00 0.27 H new ATOM 739 N ASN A 62 9.829 -6.221 7.903 1.00 0.24 N ATOM 740 CA ASN A 62 9.633 -7.655 8.122 1.00 0.30 C ATOM 741 C ASN A 62 8.299 -8.117 7.559 1.00 0.28 C ATOM 742 O ASN A 62 7.675 -9.044 8.078 1.00 0.34 O ATOM 743 CB ASN A 62 9.727 -8.012 9.606 1.00 0.41 C ATOM 744 CG ASN A 62 11.111 -7.788 10.186 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.120 -7.870 9.483 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.165 -7.504 11.478 1.00 1.87 N ATOM 0 H ASN A 62 10.565 -6.005 7.231 1.00 0.24 H new ATOM 0 HA ASN A 62 10.433 -8.174 7.594 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.005 -7.415 10.163 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.448 -9.057 9.740 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.066 -7.343 11.928 1.00 1.87 H new ATOM 0 HD22 ASN A 62 10.305 -7.446 12.024 1.00 1.87 H new ATOM 753 N ILE A 63 7.866 -7.464 6.497 1.00 0.23 N ATOM 754 CA ILE A 63 6.642 -7.834 5.817 1.00 0.24 C ATOM 755 C ILE A 63 6.898 -9.022 4.907 1.00 0.24 C ATOM 756 O ILE A 63 7.976 -9.153 4.327 1.00 0.23 O ATOM 757 CB ILE A 63 6.094 -6.652 4.997 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.842 -5.469 5.925 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.816 -7.038 4.263 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.739 -4.152 5.203 1.00 0.22 C ATOM 0 H ILE A 63 8.351 -6.667 6.084 1.00 0.23 H new ATOM 0 HA ILE A 63 5.898 -8.106 6.566 1.00 0.24 H new ATOM 0 HB ILE A 63 6.832 -6.373 4.246 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.921 -5.643 6.481 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.649 -5.412 6.656 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.452 -6.184 3.692 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.022 -7.866 3.585 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.059 -7.341 4.986 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.559 -3.355 5.924 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.669 -3.956 4.669 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.914 -4.190 4.492 1.00 0.22 H new ATOM 772 N LYS A 64 5.909 -9.881 4.797 1.00 0.29 N ATOM 773 CA LYS A 64 6.026 -11.074 3.986 1.00 0.31 C ATOM 774 C LYS A 64 5.379 -10.843 2.626 1.00 0.29 C ATOM 775 O LYS A 64 4.177 -10.597 2.525 1.00 0.31 O ATOM 776 CB LYS A 64 5.402 -12.285 4.699 1.00 0.41 C ATOM 777 CG LYS A 64 4.043 -12.016 5.341 1.00 0.87 C ATOM 778 CD LYS A 64 4.166 -11.412 6.733 1.00 0.85 C ATOM 779 CE LYS A 64 2.801 -11.145 7.349 1.00 1.65 C ATOM 780 NZ LYS A 64 1.944 -12.362 7.376 1.00 2.22 N ATOM 0 H LYS A 64 5.008 -9.775 5.263 1.00 0.29 H new ATOM 0 HA LYS A 64 7.083 -11.292 3.834 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.295 -13.097 3.980 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.091 -12.630 5.470 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.471 -11.341 4.705 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.482 -12.949 5.401 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.730 -12.088 7.375 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.730 -10.481 6.678 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.930 -10.772 8.365 1.00 1.65 H new ATOM 0 HE3 LYS A 64 2.297 -10.361 6.784 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.322 -12.330 8.209 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 1.365 -12.398 6.513 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 2.545 -13.209 7.425 1.00 2.22 H new ATOM 794 N ILE A 65 6.194 -10.936 1.588 1.00 0.26 N ATOM 795 CA ILE A 65 5.770 -10.627 0.230 1.00 0.25 C ATOM 796 C ILE A 65 4.855 -11.722 -0.320 1.00 0.29 C ATOM 797 O ILE A 65 3.869 -11.439 -1.002 1.00 0.27 O ATOM 798 CB ILE A 65 6.990 -10.431 -0.717 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.709 -9.098 -0.450 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.562 -10.476 -2.174 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.331 -8.965 0.927 1.00 0.24 C ATOM 0 H ILE A 65 7.169 -11.228 1.662 1.00 0.26 H new ATOM 0 HA ILE A 65 5.214 -9.691 0.271 1.00 0.25 H new ATOM 0 HB ILE A 65 7.679 -11.251 -0.513 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.491 -8.969 -1.198 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.997 -8.285 -0.590 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.433 -10.336 -2.814 1.00 0.28 H new ATOM 0 HG22 ILE A 65 6.105 -11.442 -2.389 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.840 -9.682 -2.366 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.813 -7.991 1.016 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.555 -9.057 1.687 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.073 -9.751 1.069 1.00 0.24 H new ATOM 813 N GLY A 66 5.164 -12.971 0.012 1.00 0.38 N ATOM 814 CA GLY A 66 4.384 -14.092 -0.492 1.00 0.46 C ATOM 815 C GLY A 66 3.033 -14.232 0.193 1.00 0.49 C ATOM 816 O GLY A 66 2.239 -15.110 -0.149 1.00 0.57 O ATOM 0 H GLY A 66 5.940 -13.230 0.621 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.230 -13.968 -1.564 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.951 -15.013 -0.356 1.00 0.46 H new ATOM 820 N ASP A 67 2.772 -13.365 1.158 1.00 0.47 N ATOM 821 CA ASP A 67 1.526 -13.401 1.912 1.00 0.52 C ATOM 822 C ASP A 67 0.702 -12.145 1.620 1.00 0.45 C ATOM 823 O ASP A 67 -0.388 -11.946 2.162 1.00 0.53 O ATOM 824 CB ASP A 67 1.847 -13.524 3.406 1.00 0.64 C ATOM 825 CG ASP A 67 0.626 -13.544 4.306 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.164 -14.507 4.233 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.476 -12.609 5.122 1.00 0.85 O ATOM 0 H ASP A 67 3.411 -12.622 1.440 1.00 0.47 H new ATOM 0 HA ASP A 67 0.932 -14.264 1.612 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.419 -14.437 3.569 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.486 -12.691 3.698 1.00 0.64 H new ATOM 832 N LEU A 68 1.228 -11.307 0.735 1.00 0.36 N ATOM 833 CA LEU A 68 0.557 -10.076 0.351 1.00 0.32 C ATOM 834 C LEU A 68 -0.627 -10.360 -0.562 1.00 0.35 C ATOM 835 O LEU A 68 -0.651 -11.353 -1.291 1.00 0.46 O ATOM 836 CB LEU A 68 1.539 -9.135 -0.338 1.00 0.26 C ATOM 837 CG LEU A 68 2.676 -8.638 0.550 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.621 -7.751 -0.239 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.116 -7.896 1.751 1.00 0.35 C ATOM 0 H LEU A 68 2.122 -11.461 0.269 1.00 0.36 H new ATOM 0 HA LEU A 68 0.181 -9.598 1.255 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.967 -9.646 -1.200 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.990 -8.274 -0.718 1.00 0.26 H new ATOM 0 HG LEU A 68 3.241 -9.498 0.908 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.425 -7.407 0.411 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.043 -8.317 -1.069 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.075 -6.891 -0.627 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.936 -7.546 2.377 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.530 -7.042 1.410 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.479 -8.566 2.328 1.00 0.35 H new ATOM 851 N LYS A 69 -1.608 -9.471 -0.519 1.00 0.33 N ATOM 852 CA LYS A 69 -2.858 -9.678 -1.228 1.00 0.40 C ATOM 853 C LYS A 69 -2.874 -8.990 -2.595 1.00 0.35 C ATOM 854 O LYS A 69 -2.346 -9.524 -3.569 1.00 0.62 O ATOM 855 CB LYS A 69 -4.023 -9.195 -0.369 1.00 0.48 C ATOM 856 CG LYS A 69 -4.151 -9.945 0.944 1.00 0.69 C ATOM 857 CD LYS A 69 -5.314 -9.428 1.771 1.00 1.45 C ATOM 858 CE LYS A 69 -5.479 -10.224 3.054 1.00 1.54 C ATOM 859 NZ LYS A 69 -5.666 -11.676 2.788 1.00 2.01 N ATOM 0 H LYS A 69 -1.560 -8.596 0.003 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.960 -10.747 -1.414 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.897 -8.132 -0.162 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.950 -9.302 -0.933 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -4.289 -11.008 0.745 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.226 -9.845 1.513 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -5.153 -8.377 2.011 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -6.232 -9.484 1.186 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.602 -10.081 3.685 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -6.336 -9.844 3.609 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -6.072 -12.134 3.629 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -6.310 -11.801 1.981 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -4.747 -12.110 2.567 1.00 2.01 H new ATOM 873 N ASP A 70 -3.466 -7.803 -2.667 1.00 0.22 N ATOM 874 CA ASP A 70 -3.659 -7.127 -3.948 1.00 0.18 C ATOM 875 C ASP A 70 -2.471 -6.252 -4.319 1.00 0.15 C ATOM 876 O ASP A 70 -1.508 -6.722 -4.928 1.00 0.21 O ATOM 877 CB ASP A 70 -4.945 -6.298 -3.935 1.00 0.23 C ATOM 878 CG ASP A 70 -6.164 -7.121 -4.300 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.500 -7.200 -5.501 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.799 -7.686 -3.384 1.00 1.07 O ATOM 0 H ASP A 70 -3.819 -7.290 -1.859 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.745 -7.903 -4.709 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.085 -5.865 -2.945 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.847 -5.468 -4.635 1.00 0.23 H new ATOM 885 N LEU A 71 -2.534 -4.982 -3.966 1.00 0.14 N ATOM 886 CA LEU A 71 -1.438 -4.071 -4.249 1.00 0.13 C ATOM 887 C LEU A 71 -0.744 -3.633 -2.975 1.00 0.13 C ATOM 888 O LEU A 71 -1.219 -3.885 -1.865 1.00 0.15 O ATOM 889 CB LEU A 71 -1.911 -2.801 -4.967 1.00 0.12 C ATOM 890 CG LEU A 71 -2.380 -2.930 -6.418 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.645 -4.043 -7.147 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.890 -3.111 -6.482 1.00 0.12 C ATOM 0 H LEU A 71 -3.327 -4.558 -3.485 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.754 -4.626 -4.891 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.730 -2.375 -4.388 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.094 -2.079 -4.943 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.135 -2.002 -6.934 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.005 -4.105 -8.174 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.576 -3.832 -7.149 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.827 -4.991 -6.641 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.202 -3.201 -7.523 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.172 -4.014 -5.940 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.379 -2.248 -6.030 1.00 0.12 H new ATOM 904 N VAL A 72 0.383 -2.974 -3.164 1.00 0.14 N ATOM 905 CA VAL A 72 1.032 -2.213 -2.115 1.00 0.14 C ATOM 906 C VAL A 72 1.128 -0.782 -2.626 1.00 0.14 C ATOM 907 O VAL A 72 0.915 -0.547 -3.813 1.00 0.16 O ATOM 908 CB VAL A 72 2.442 -2.771 -1.727 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.625 -4.199 -2.213 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.577 -1.874 -2.208 1.00 0.21 C ATOM 0 H VAL A 72 0.877 -2.952 -4.056 1.00 0.14 H new ATOM 0 HA VAL A 72 0.448 -2.279 -1.197 1.00 0.14 H new ATOM 0 HB VAL A 72 2.486 -2.777 -0.638 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.614 -4.557 -1.927 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.865 -4.837 -1.763 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.528 -4.229 -3.298 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.533 -2.307 -1.913 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.538 -1.788 -3.294 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.473 -0.885 -1.762 1.00 0.21 H new ATOM 920 N GLY A 73 1.410 0.168 -1.768 1.00 0.15 N ATOM 921 CA GLY A 73 1.494 1.536 -2.217 1.00 0.18 C ATOM 922 C GLY A 73 2.666 2.260 -1.612 1.00 0.22 C ATOM 923 O GLY A 73 2.899 2.161 -0.406 1.00 0.37 O ATOM 0 H GLY A 73 1.582 0.024 -0.773 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.578 1.556 -3.304 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.573 2.059 -1.959 1.00 0.18 H new ATOM 927 N LEU A 74 3.410 2.985 -2.433 1.00 0.15 N ATOM 928 CA LEU A 74 4.541 3.742 -1.932 1.00 0.15 C ATOM 929 C LEU A 74 4.176 5.210 -1.779 1.00 0.14 C ATOM 930 O LEU A 74 3.490 5.788 -2.628 1.00 0.16 O ATOM 931 CB LEU A 74 5.830 3.543 -2.782 1.00 0.20 C ATOM 932 CG LEU A 74 5.876 4.056 -4.244 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.724 3.526 -5.075 1.00 0.24 C ATOM 934 CD2 LEU A 74 5.939 5.578 -4.314 1.00 0.29 C ATOM 0 H LEU A 74 3.252 3.064 -3.438 1.00 0.15 H new ATOM 0 HA LEU A 74 4.781 3.348 -0.944 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.650 4.019 -2.245 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.042 2.474 -2.806 1.00 0.20 H new ATOM 0 HG LEU A 74 6.798 3.665 -4.674 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.800 3.913 -6.091 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.763 2.437 -5.098 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.780 3.846 -4.634 1.00 0.24 H new ATOM 0 HD21 LEU A 74 5.970 5.893 -5.357 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.057 6.001 -3.833 1.00 0.29 H new ATOM 0 HD23 LEU A 74 6.835 5.929 -3.802 1.00 0.29 H new ATOM 946 N ASN A 75 4.599 5.776 -0.655 1.00 0.18 N ATOM 947 CA ASN A 75 4.411 7.193 -0.348 1.00 0.20 C ATOM 948 C ASN A 75 2.949 7.605 -0.524 1.00 0.22 C ATOM 949 O ASN A 75 2.638 8.574 -1.219 1.00 0.28 O ATOM 950 CB ASN A 75 5.317 8.064 -1.226 1.00 0.25 C ATOM 951 CG ASN A 75 6.775 7.633 -1.204 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.489 7.756 -2.202 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.239 7.146 -0.065 1.00 0.92 N ATOM 0 H ASN A 75 5.087 5.261 0.078 1.00 0.18 H new ATOM 0 HA ASN A 75 4.686 7.346 0.696 1.00 0.20 H new ATOM 0 HB2 ASN A 75 4.953 8.034 -2.253 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.247 9.099 -0.893 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.215 6.859 0.007 1.00 0.92 H new ATOM 0 HD22 ASN A 75 6.621 7.058 0.741 1.00 0.92 H new ATOM 960 N CYS A 76 2.057 6.863 0.111 1.00 0.24 N ATOM 961 CA CYS A 76 0.631 7.113 -0.010 1.00 0.28 C ATOM 962 C CYS A 76 0.166 8.114 1.034 1.00 0.33 C ATOM 963 O CYS A 76 0.587 8.067 2.189 1.00 0.39 O ATOM 964 CB CYS A 76 -0.151 5.810 0.141 1.00 0.33 C ATOM 965 SG CYS A 76 0.457 4.465 -0.921 1.00 1.12 S ATOM 0 H CYS A 76 2.297 6.079 0.718 1.00 0.24 H new ATOM 0 HA CYS A 76 0.445 7.530 -1.000 1.00 0.28 H new ATOM 0 HB2 CYS A 76 -0.106 5.488 1.181 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -1.200 5.997 -0.090 1.00 0.33 H new ATOM 970 N SER A 77 -0.698 9.018 0.616 1.00 0.35 N ATOM 971 CA SER A 77 -1.256 10.021 1.507 1.00 0.39 C ATOM 972 C SER A 77 -2.492 9.469 2.211 1.00 0.38 C ATOM 973 O SER A 77 -3.456 9.070 1.554 1.00 0.37 O ATOM 974 CB SER A 77 -1.621 11.274 0.712 1.00 0.43 C ATOM 975 OG SER A 77 -0.504 11.755 -0.016 1.00 1.26 O ATOM 0 H SER A 77 -1.033 9.080 -0.345 1.00 0.35 H new ATOM 0 HA SER A 77 -0.511 10.281 2.260 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.438 11.049 0.026 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.979 12.048 1.390 1.00 0.43 H new ATOM 0 HG SER A 77 -0.761 12.556 -0.518 1.00 1.26 H new ATOM 981 N PRO A 78 -2.471 9.400 3.552 1.00 0.44 N ATOM 982 CA PRO A 78 -3.613 8.927 4.331 1.00 0.46 C ATOM 983 C PRO A 78 -4.763 9.924 4.326 1.00 0.47 C ATOM 984 O PRO A 78 -4.613 11.080 4.730 1.00 0.54 O ATOM 985 CB PRO A 78 -3.056 8.751 5.752 1.00 0.56 C ATOM 986 CG PRO A 78 -1.575 8.892 5.626 1.00 0.61 C ATOM 987 CD PRO A 78 -1.340 9.753 4.418 1.00 0.56 C ATOM 0 HA PRO A 78 -4.027 8.007 3.918 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.465 9.502 6.428 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.323 7.776 6.159 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.150 9.349 6.519 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.099 7.918 5.509 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.337 10.814 4.670 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.383 9.535 3.944 1.00 0.56 H new ATOM 995 N LEU A 79 -5.904 9.468 3.847 1.00 0.44 N ATOM 996 CA LEU A 79 -7.097 10.280 3.771 1.00 0.49 C ATOM 997 C LEU A 79 -8.005 9.947 4.947 1.00 0.57 C ATOM 998 O LEU A 79 -8.863 9.068 4.853 1.00 0.60 O ATOM 999 CB LEU A 79 -7.810 9.995 2.449 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.878 9.894 1.237 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.634 9.408 0.017 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.212 11.232 0.954 1.00 0.86 C ATOM 0 H LEU A 79 -6.027 8.517 3.498 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.838 11.338 3.815 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.366 9.062 2.544 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.540 10.784 2.266 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.100 9.167 1.470 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.953 9.344 -0.831 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.056 8.423 0.219 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.438 10.107 -0.215 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.555 11.136 0.089 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.976 11.982 0.748 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.627 11.538 1.822 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.528 11.808 -6.721 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.890 10.557 -7.105 1.00 0.45 C ATOM 1145 C ALA A 91 -3.909 9.421 -7.201 1.00 0.39 C ATOM 1146 O ALA A 91 -5.108 9.660 -7.358 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.786 10.215 -6.119 1.00 0.45 C ATOM 0 HA ALA A 91 -2.450 10.684 -8.094 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.313 9.278 -6.413 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.042 11.011 -6.115 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.210 10.110 -5.120 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.422 8.189 -7.115 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.246 7.005 -7.269 1.00 0.26 C ATOM 1155 C GLN A 92 -4.782 6.535 -5.910 1.00 0.22 C ATOM 1156 O GLN A 92 -4.022 6.190 -5.008 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.411 5.932 -7.985 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.494 4.533 -7.412 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.930 3.492 -8.353 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.384 2.350 -8.370 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.946 3.881 -9.152 1.00 0.78 N ATOM 0 H GLN A 92 -2.439 7.986 -6.935 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.125 7.222 -7.876 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.722 5.895 -9.029 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.367 6.246 -7.975 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.952 4.497 -6.467 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.534 4.294 -7.192 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.599 4.839 -9.105 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.536 3.222 -9.814 1.00 0.78 H new ATOM 1170 N THR A 93 -6.098 6.544 -5.769 1.00 0.18 N ATOM 1171 CA THR A 93 -6.735 6.228 -4.504 1.00 0.17 C ATOM 1172 C THR A 93 -7.023 4.737 -4.379 1.00 0.17 C ATOM 1173 O THR A 93 -7.719 4.147 -5.208 1.00 0.21 O ATOM 1174 CB THR A 93 -8.048 7.012 -4.347 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.225 7.885 -5.474 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.045 7.834 -3.063 1.00 0.29 C ATOM 0 H THR A 93 -6.748 6.769 -6.522 1.00 0.18 H new ATOM 0 HA THR A 93 -6.041 6.516 -3.714 1.00 0.17 H new ATOM 0 HB THR A 93 -8.870 6.298 -4.297 1.00 0.22 H new ATOM 0 HG1 THR A 93 -9.063 8.383 -5.374 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.985 8.378 -2.977 1.00 0.29 H new ATOM 0 HG22 THR A 93 -7.931 7.170 -2.206 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.217 8.542 -3.086 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.474 4.137 -3.342 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.712 2.733 -3.042 1.00 0.16 C ATOM 1186 C VAL A 94 -7.035 2.539 -1.567 1.00 0.19 C ATOM 1187 O VAL A 94 -6.810 3.422 -0.739 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.507 1.838 -3.402 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.383 1.655 -4.904 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.223 2.411 -2.824 1.00 0.18 C ATOM 0 H VAL A 94 -5.851 4.604 -2.683 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.561 2.434 -3.656 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.678 0.856 -2.961 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.525 1.020 -5.124 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.289 1.187 -5.290 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.246 2.627 -5.379 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.385 1.766 -3.089 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.055 3.409 -3.229 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.307 2.470 -1.739 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.576 1.381 -1.252 1.00 0.20 N ATOM 1201 CA CYS A 95 -7.905 1.033 0.116 1.00 0.24 C ATOM 1202 C CYS A 95 -7.014 -0.111 0.572 1.00 0.20 C ATOM 1203 O CYS A 95 -7.120 -1.226 0.062 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.377 0.634 0.222 1.00 0.29 C ATOM 1205 SG CYS A 95 -9.947 0.389 1.931 1.00 0.71 S ATOM 0 H CYS A 95 -7.800 0.656 -1.934 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.738 1.898 0.758 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -9.988 1.405 -0.248 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.536 -0.286 -0.340 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.204 0.056 1.926 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.129 0.173 1.512 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.144 -0.801 1.961 1.00 0.21 C ATOM 1212 C CYS A 96 -5.515 -1.331 3.343 1.00 0.22 C ATOM 1213 O CYS A 96 -6.041 -0.598 4.181 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.758 -0.148 1.980 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.355 0.760 0.447 1.00 0.61 S ATOM 0 H CYS A 96 -6.071 1.076 1.983 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.127 -1.646 1.272 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.701 0.539 2.825 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.005 -0.919 2.144 1.00 0.27 H new ATOM 1220 N THR A 97 -5.227 -2.611 3.576 1.00 0.20 N ATOM 1221 CA THR A 97 -5.673 -3.289 4.787 1.00 0.24 C ATOM 1222 C THR A 97 -4.806 -2.896 5.978 1.00 0.25 C ATOM 1223 O THR A 97 -5.244 -2.951 7.126 1.00 0.32 O ATOM 1224 CB THR A 97 -5.669 -4.828 4.606 1.00 0.29 C ATOM 1225 OG1 THR A 97 -6.247 -5.466 5.753 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.254 -5.359 4.386 1.00 0.28 C ATOM 0 H THR A 97 -4.686 -3.197 2.940 1.00 0.20 H new ATOM 0 HA THR A 97 -6.698 -2.973 4.981 1.00 0.24 H new ATOM 0 HB THR A 97 -6.265 -5.057 3.722 1.00 0.29 H new ATOM 0 HG1 THR A 97 -6.240 -6.438 5.625 1.00 0.38 H new ATOM 0 HG21 THR A 97 -4.287 -6.442 4.263 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.830 -4.904 3.491 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.634 -5.111 5.247 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.576 -2.498 5.687 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.644 -2.030 6.704 1.00 0.24 C ATOM 1236 C ASN A 98 -1.730 -0.990 6.087 1.00 0.21 C ATOM 1237 O ASN A 98 -1.530 -0.979 4.868 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.796 -3.178 7.277 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.592 -4.190 8.079 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.075 -5.190 7.544 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.738 -3.937 9.368 1.00 0.63 N ATOM 0 H ASN A 98 -3.196 -2.490 4.741 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.220 -1.603 7.525 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.296 -3.692 6.456 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -1.016 -2.758 7.912 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.266 -4.581 9.957 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.323 -3.098 9.773 1.00 0.63 H new ATOM 1248 N THR A 99 -1.179 -0.122 6.910 1.00 0.23 N ATOM 1249 CA THR A 99 -0.270 0.897 6.429 1.00 0.23 C ATOM 1250 C THR A 99 1.067 0.791 7.150 1.00 0.22 C ATOM 1251 O THR A 99 1.125 0.429 8.331 1.00 0.26 O ATOM 1252 CB THR A 99 -0.861 2.315 6.594 1.00 0.31 C ATOM 1253 OG1 THR A 99 -0.007 3.288 5.977 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.068 2.666 8.061 1.00 0.42 C ATOM 0 H THR A 99 -1.345 -0.102 7.916 1.00 0.23 H new ATOM 0 HA THR A 99 -0.115 0.728 5.363 1.00 0.23 H new ATOM 0 HB THR A 99 -1.833 2.325 6.101 1.00 0.31 H new ATOM 0 HG1 THR A 99 -0.048 3.189 5.003 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.485 3.670 8.140 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.756 1.951 8.513 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.112 2.628 8.583 1.00 0.42 H new ATOM 1262 N TYR A 100 2.137 1.068 6.429 1.00 0.24 N ATOM 1263 CA TYR A 100 3.471 0.983 6.971 1.00 0.29 C ATOM 1264 C TYR A 100 4.256 2.255 6.674 1.00 0.26 C ATOM 1265 O TYR A 100 4.092 2.862 5.612 1.00 0.25 O ATOM 1266 CB TYR A 100 4.181 -0.222 6.363 1.00 0.41 C ATOM 1267 CG TYR A 100 3.891 -1.531 7.059 1.00 0.32 C ATOM 1268 CD1 TYR A 100 4.599 -1.908 8.195 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.900 -2.385 6.590 1.00 0.58 C ATOM 1270 CE1 TYR A 100 4.328 -3.099 8.839 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.623 -3.576 7.230 1.00 0.61 C ATOM 1272 CZ TYR A 100 3.374 -3.950 8.329 1.00 0.47 C ATOM 1273 OH TYR A 100 3.062 -5.115 8.997 1.00 0.62 O ATOM 0 H TYR A 100 2.101 1.358 5.452 1.00 0.24 H new ATOM 0 HA TYR A 100 3.409 0.867 8.053 1.00 0.29 H new ATOM 0 HB2 TYR A 100 3.892 -0.309 5.316 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.256 -0.044 6.383 1.00 0.41 H new ATOM 0 HD1 TYR A 100 5.372 -1.260 8.579 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.337 -2.112 5.710 1.00 0.58 H new ATOM 0 HE1 TYR A 100 4.863 -3.362 9.740 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.825 -4.211 6.875 1.00 0.61 H new ATOM 0 HH TYR A 100 2.369 -5.600 8.503 1.00 0.62 H new ATOM 1283 N GLN A 101 5.087 2.669 7.625 1.00 0.28 N ATOM 1284 CA GLN A 101 5.987 3.800 7.418 1.00 0.28 C ATOM 1285 C GLN A 101 5.222 5.087 7.124 1.00 0.30 C ATOM 1286 O GLN A 101 5.686 5.933 6.358 1.00 0.34 O ATOM 1287 CB GLN A 101 6.943 3.484 6.273 1.00 0.25 C ATOM 1288 CG GLN A 101 8.101 2.594 6.665 1.00 0.27 C ATOM 1289 CD GLN A 101 9.241 3.387 7.256 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.305 3.620 8.462 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.154 3.806 6.398 1.00 0.67 N ATOM 0 H GLN A 101 5.157 2.239 8.547 1.00 0.28 H new ATOM 0 HA GLN A 101 6.550 3.959 8.338 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.385 3.003 5.470 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.336 4.419 5.873 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.761 1.852 7.388 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.453 2.048 5.789 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.059 3.589 5.406 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.954 4.347 6.728 1.00 0.67 H new ATOM 1300 N HIS A 102 4.039 5.214 7.722 1.00 0.35 N ATOM 1301 CA HIS A 102 3.194 6.407 7.587 1.00 0.40 C ATOM 1302 C HIS A 102 2.673 6.596 6.158 1.00 0.34 C ATOM 1303 O HIS A 102 1.945 7.549 5.880 1.00 0.38 O ATOM 1304 CB HIS A 102 3.938 7.668 8.048 1.00 0.49 C ATOM 1305 CG HIS A 102 4.303 7.656 9.503 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.559 8.287 10.470 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.343 7.077 10.150 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.119 8.097 11.650 1.00 2.12 C ATOM 1309 NE2 HIS A 102 5.207 7.365 11.485 1.00 2.09 N ATOM 0 H HIS A 102 3.635 4.491 8.317 1.00 0.35 H new ATOM 0 HA HIS A 102 2.331 6.249 8.234 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.846 7.780 7.456 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.316 8.540 7.846 1.00 0.49 H new ATOM 0 HD2 HIS A 102 6.133 6.496 9.698 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.750 8.476 12.592 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.840 7.064 12.226 1.00 2.09 H new ATOM 1318 N GLY A 103 3.030 5.691 5.258 1.00 0.28 N ATOM 1319 CA GLY A 103 2.542 5.778 3.902 1.00 0.25 C ATOM 1320 C GLY A 103 3.559 5.317 2.882 1.00 0.22 C ATOM 1321 O GLY A 103 3.195 4.999 1.754 1.00 0.22 O ATOM 0 H GLY A 103 3.647 4.901 5.444 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.639 5.175 3.806 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.261 6.809 3.687 1.00 0.25 H new ATOM 1325 N LEU A 104 4.834 5.293 3.274 1.00 0.22 N ATOM 1326 CA LEU A 104 5.915 4.860 2.383 1.00 0.22 C ATOM 1327 C LEU A 104 5.609 3.497 1.762 1.00 0.19 C ATOM 1328 O LEU A 104 5.904 3.263 0.596 1.00 0.21 O ATOM 1329 CB LEU A 104 7.255 4.786 3.126 1.00 0.26 C ATOM 1330 CG LEU A 104 7.642 6.018 3.952 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.069 5.899 4.440 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.473 7.293 3.159 1.00 0.34 C ATOM 0 H LEU A 104 5.145 5.569 4.205 1.00 0.22 H new ATOM 0 HA LEU A 104 5.989 5.605 1.591 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.231 3.922 3.791 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.042 4.603 2.395 1.00 0.26 H new ATOM 0 HG LEU A 104 6.972 6.063 4.810 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.328 6.782 5.025 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.168 5.010 5.062 1.00 0.36 H new ATOM 0 HD13 LEU A 104 9.741 5.820 3.585 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.757 8.146 3.776 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.109 7.258 2.274 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.432 7.396 2.854 1.00 0.34 H new ATOM 1344 N VAL A 105 5.037 2.603 2.556 1.00 0.19 N ATOM 1345 CA VAL A 105 4.594 1.297 2.071 1.00 0.19 C ATOM 1346 C VAL A 105 3.219 0.957 2.632 1.00 0.20 C ATOM 1347 O VAL A 105 2.891 1.321 3.757 1.00 0.41 O ATOM 1348 CB VAL A 105 5.580 0.179 2.454 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.656 0.020 1.398 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.219 0.469 3.795 1.00 0.69 C ATOM 0 H VAL A 105 4.866 2.758 3.550 1.00 0.19 H new ATOM 0 HA VAL A 105 4.547 1.361 0.984 1.00 0.19 H new ATOM 0 HB VAL A 105 5.017 -0.752 2.522 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.340 -0.776 1.692 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.194 -0.233 0.443 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.208 0.954 1.298 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.913 -0.333 4.048 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.760 1.414 3.744 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.445 0.535 4.560 1.00 0.69 H new ATOM 1360 N ASN A 106 2.418 0.275 1.840 1.00 0.22 N ATOM 1361 CA ASN A 106 1.080 -0.125 2.255 1.00 0.24 C ATOM 1362 C ASN A 106 0.799 -1.526 1.755 1.00 0.23 C ATOM 1363 O ASN A 106 1.486 -2.009 0.863 1.00 0.29 O ATOM 1364 CB ASN A 106 0.027 0.849 1.724 1.00 0.37 C ATOM 1365 CG ASN A 106 0.117 2.217 2.375 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.522 2.481 3.395 1.00 0.91 O ATOM 1367 ND2 ASN A 106 0.924 3.093 1.803 1.00 0.88 N ATOM 0 H ASN A 106 2.669 -0.018 0.896 1.00 0.22 H new ATOM 0 HA ASN A 106 1.030 -0.109 3.344 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.146 0.955 0.646 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.966 0.434 1.895 1.00 0.37 H new ATOM 0 HD21 ASN A 106 1.034 4.024 2.206 1.00 0.88 H new ATOM 0 HD22 ASN A 106 1.437 2.838 0.959 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.192 -2.182 2.333 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.492 -3.563 1.974 1.00 0.21 C ATOM 1376 C VAL A 107 -1.975 -3.783 1.753 1.00 0.20 C ATOM 1377 O VAL A 107 -2.810 -3.126 2.376 1.00 0.21 O ATOM 1378 CB VAL A 107 -0.012 -4.555 3.050 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.499 -4.690 3.030 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.479 -4.128 4.428 1.00 0.27 C ATOM 0 H VAL A 107 -0.801 -1.786 3.049 1.00 0.20 H new ATOM 0 HA VAL A 107 0.045 -3.747 1.044 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.449 -5.527 2.821 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.811 -5.396 3.799 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.819 -5.053 2.053 1.00 0.30 H new ATOM 0 HG13 VAL A 107 1.954 -3.718 3.223 1.00 0.30 H new ATOM 0 HG21 VAL A 107 -0.127 -4.845 5.170 1.00 0.27 H new ATOM 0 HG22 VAL A 107 -0.078 -3.141 4.658 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.568 -4.091 4.448 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.284 -4.730 0.876 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.660 -5.054 0.572 1.00 0.20 C ATOM 1392 C GLY A 108 -4.408 -3.857 0.047 1.00 0.15 C ATOM 1393 O GLY A 108 -5.447 -3.486 0.584 1.00 0.16 O ATOM 0 H GLY A 108 -1.596 -5.284 0.366 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.691 -5.856 -0.166 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.153 -5.427 1.469 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.878 -3.251 -1.002 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.457 -2.034 -1.540 1.00 0.13 C ATOM 1399 C CYS A 109 -5.377 -2.348 -2.704 1.00 0.13 C ATOM 1400 O CYS A 109 -4.984 -3.009 -3.659 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.354 -1.077 -1.987 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.242 -0.543 -0.641 1.00 0.43 S ATOM 0 H CYS A 109 -3.049 -3.582 -1.496 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.043 -1.557 -0.755 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.761 -1.560 -2.764 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.812 -0.196 -2.437 1.00 0.16 H new ATOM 1407 N THR A 110 -6.612 -1.895 -2.594 1.00 0.16 N ATOM 1408 CA THR A 110 -7.609 -2.108 -3.625 1.00 0.19 C ATOM 1409 C THR A 110 -8.139 -0.774 -4.140 1.00 0.20 C ATOM 1410 O THR A 110 -8.557 0.073 -3.354 1.00 0.21 O ATOM 1411 CB THR A 110 -8.775 -2.955 -3.085 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.166 -2.479 -1.786 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.381 -4.421 -2.996 1.00 0.30 C ATOM 0 H THR A 110 -6.951 -1.370 -1.788 1.00 0.16 H new ATOM 0 HA THR A 110 -7.135 -2.643 -4.448 1.00 0.19 H new ATOM 0 HB THR A 110 -9.615 -2.862 -3.774 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.909 -3.021 -1.449 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.220 -5.001 -2.612 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.111 -4.786 -3.987 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.529 -4.529 -2.325 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.074 -0.557 -5.464 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.594 0.657 -6.109 1.00 0.25 C ATOM 1423 C PRO A 111 -10.002 1.016 -5.644 1.00 0.28 C ATOM 1424 O PRO A 111 -10.966 0.286 -5.893 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.581 0.297 -7.591 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.484 -0.702 -7.725 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.464 -1.480 -6.440 1.00 0.32 C ATOM 0 HA PRO A 111 -7.998 1.537 -5.866 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.538 -0.120 -7.906 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.396 1.174 -8.211 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.659 -1.361 -8.576 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.527 -0.209 -7.896 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.032 -2.407 -6.524 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.449 -1.753 -6.153 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.106 2.145 -4.960 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.369 2.589 -4.394 1.00 0.36 C ATOM 1437 C ILE A 112 -11.809 3.909 -5.020 1.00 0.52 C ATOM 1438 O ILE A 112 -10.994 4.807 -5.249 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.266 2.761 -2.856 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.596 3.247 -2.275 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.151 3.728 -2.496 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.548 3.530 -0.789 1.00 0.59 C ATOM 0 H ILE A 112 -9.323 2.775 -4.783 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.110 1.821 -4.614 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.034 1.788 -2.423 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -12.900 4.154 -2.798 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.362 2.496 -2.467 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.097 3.834 -1.412 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.202 3.345 -2.871 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.353 4.700 -2.946 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.527 3.870 -0.452 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.275 2.620 -0.254 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -11.807 4.304 -0.590 1.00 0.59 H new