USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 99 THR OG1 : rot 62:sc= 1.09 USER MOD Set 1.2: A 106 ASN : amide:sc= -1.48 K(o=-0.39,f=-5.7!) USER MOD Set 2.1: A 44 THR OG1 : rot -128:sc= 1.17 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.198 K(o=1.4,f=-2.6) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -1.76! USER MOD Single : A 42 ASN : amide:sc= -0.0917 K(o=-0.092,f=-2!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 2.17 (180deg=2.17) USER MOD Single : A 47 SER OG : rot 180:sc= -0.136 USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= -0.105 (180deg=-0.155) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 161:sc= -0.0986 (180deg=-0.513) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 69:sc= 0.345 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 160:sc= 1.25 (180deg=0.828) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.07) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -2.97! C(o=-3!,f=-2.5!) 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 -8.379 6.024 4.303 1.00 0.59 N ATOM 374 CA VAL A 38 -8.073 5.605 2.949 1.00 0.45 C ATOM 375 C VAL A 38 -6.650 6.047 2.647 1.00 0.36 C ATOM 376 O VAL A 38 -6.095 6.846 3.389 1.00 0.41 O ATOM 377 CB VAL A 38 -9.069 6.232 1.943 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.735 5.864 0.507 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.478 5.793 2.279 1.00 0.54 C ATOM 0 HA VAL A 38 -8.163 4.523 2.855 1.00 0.45 H new ATOM 0 HB VAL A 38 -8.991 7.316 2.028 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.459 6.325 -0.165 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.735 6.222 0.263 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.771 4.781 0.391 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.176 6.236 1.569 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.544 4.706 2.223 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -10.730 6.120 3.288 1.00 0.54 H new ATOM 389 N TYR A 39 -6.036 5.531 1.605 1.00 0.31 N ATOM 390 CA TYR A 39 -4.660 5.892 1.337 1.00 0.28 C ATOM 391 C TYR A 39 -4.462 6.344 -0.094 1.00 0.24 C ATOM 392 O TYR A 39 -4.951 5.731 -1.043 1.00 0.28 O ATOM 393 CB TYR A 39 -3.730 4.735 1.675 1.00 0.33 C ATOM 394 CG TYR A 39 -3.848 4.283 3.116 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.184 4.957 4.132 1.00 0.53 C ATOM 396 CD2 TYR A 39 -4.611 3.174 3.453 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.274 4.537 5.445 1.00 0.57 C ATOM 398 CE2 TYR A 39 -4.707 2.748 4.765 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.097 3.479 5.767 1.00 0.46 C ATOM 400 OH TYR A 39 -4.126 3.007 7.064 1.00 0.52 O ATOM 0 H TYR A 39 -6.454 4.876 0.944 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.411 6.738 1.978 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -3.951 3.894 1.017 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.701 5.033 1.477 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.587 5.824 3.892 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.138 2.636 2.679 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -2.703 5.035 6.215 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -5.255 1.849 5.005 1.00 0.78 H new ATOM 0 HH TYR A 39 -4.757 2.260 7.126 1.00 0.52 H new ATOM 410 N CYS A 40 -3.745 7.435 -0.234 1.00 0.22 N ATOM 411 CA CYS A 40 -3.465 8.007 -1.532 1.00 0.22 C ATOM 412 C CYS A 40 -2.023 7.728 -1.920 1.00 0.22 C ATOM 413 O CYS A 40 -1.100 8.370 -1.420 1.00 0.30 O ATOM 414 CB CYS A 40 -3.724 9.508 -1.504 1.00 0.30 C ATOM 415 SG CYS A 40 -3.676 10.289 -3.141 1.00 0.82 S ATOM 0 H CYS A 40 -3.340 7.951 0.547 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.122 7.552 -2.273 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.699 9.691 -1.053 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -2.982 9.984 -0.863 1.00 0.30 H new ATOM 0 HG CYS A 40 -3.908 11.562 -3.021 1.00 0.82 H new ATOM 420 N CYS A 41 -1.830 6.775 -2.808 1.00 0.18 N ATOM 421 CA CYS A 41 -0.496 6.344 -3.177 1.00 0.21 C ATOM 422 C CYS A 41 -0.085 6.964 -4.492 1.00 0.22 C ATOM 423 O CYS A 41 -0.840 6.964 -5.462 1.00 0.24 O ATOM 424 CB CYS A 41 -0.442 4.822 -3.269 1.00 0.20 C ATOM 425 SG CYS A 41 -0.872 3.981 -1.712 1.00 0.24 S ATOM 0 H CYS A 41 -2.582 6.282 -3.289 1.00 0.18 H new ATOM 0 HA CYS A 41 0.202 6.674 -2.407 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.124 4.489 -4.052 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.561 4.520 -3.570 1.00 0.20 H new ATOM 430 N ASN A 42 1.123 7.505 -4.502 1.00 0.25 N ATOM 431 CA ASN A 42 1.698 8.124 -5.690 1.00 0.30 C ATOM 432 C ASN A 42 1.745 7.127 -6.842 1.00 0.26 C ATOM 433 O ASN A 42 1.747 7.508 -8.014 1.00 0.32 O ATOM 434 CB ASN A 42 3.105 8.631 -5.375 1.00 0.38 C ATOM 435 CG ASN A 42 3.110 9.808 -4.414 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.185 9.990 -3.622 1.00 2.08 O ATOM 437 ND2 ASN A 42 4.163 10.605 -4.466 1.00 1.79 N ATOM 0 H ASN A 42 1.735 7.528 -3.686 1.00 0.25 H new ATOM 0 HA ASN A 42 1.071 8.964 -5.988 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.691 7.818 -4.948 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.596 8.924 -6.303 1.00 0.38 H new ATOM 0 HD21 ASN A 42 4.229 11.404 -3.836 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.909 10.421 -5.136 1.00 1.79 H new ATOM 444 N LYS A 43 1.770 5.853 -6.481 1.00 0.22 N ATOM 445 CA LYS A 43 1.797 4.757 -7.430 1.00 0.20 C ATOM 446 C LYS A 43 1.641 3.453 -6.658 1.00 0.18 C ATOM 447 O LYS A 43 2.444 3.160 -5.782 1.00 0.27 O ATOM 448 CB LYS A 43 3.141 4.771 -8.163 1.00 0.26 C ATOM 449 CG LYS A 43 3.064 4.401 -9.641 1.00 0.80 C ATOM 450 CD LYS A 43 2.908 2.902 -9.852 1.00 1.17 C ATOM 451 CE LYS A 43 4.146 2.132 -9.403 1.00 1.79 C ATOM 452 NZ LYS A 43 4.008 0.675 -9.663 1.00 2.58 N ATOM 0 H LYS A 43 1.772 5.550 -5.507 1.00 0.22 H new ATOM 0 HA LYS A 43 0.991 4.854 -8.157 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.578 5.766 -8.074 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.819 4.079 -7.664 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.223 4.920 -10.100 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.966 4.745 -10.147 1.00 0.80 H new ATOM 0 HD2 LYS A 43 2.039 2.546 -9.299 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.719 2.702 -10.907 1.00 1.17 H new ATOM 0 HE2 LYS A 43 5.023 2.514 -9.926 1.00 1.79 H new ATOM 0 HE3 LYS A 43 4.312 2.298 -8.339 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 4.867 0.183 -9.346 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 3.186 0.306 -9.144 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 3.874 0.515 -10.682 1.00 2.58 H new ATOM 466 N THR A 44 0.602 2.679 -6.922 1.00 0.15 N ATOM 467 CA THR A 44 0.516 1.383 -6.278 1.00 0.16 C ATOM 468 C THR A 44 1.389 0.369 -6.989 1.00 0.21 C ATOM 469 O THR A 44 1.631 0.468 -8.194 1.00 0.37 O ATOM 470 CB THR A 44 -0.915 0.853 -6.188 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.580 1.015 -7.443 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.665 1.564 -5.079 1.00 0.21 C ATOM 0 H THR A 44 -0.165 2.913 -7.552 1.00 0.15 H new ATOM 0 HA THR A 44 0.874 1.528 -5.259 1.00 0.16 H new ATOM 0 HB THR A 44 -0.888 -0.211 -5.953 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.435 1.472 -7.303 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.683 1.179 -5.023 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.159 1.391 -4.129 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.692 2.634 -5.286 1.00 0.21 H new ATOM 480 N GLU A 45 1.864 -0.592 -6.235 1.00 0.14 N ATOM 481 CA GLU A 45 2.769 -1.589 -6.752 1.00 0.19 C ATOM 482 C GLU A 45 2.143 -2.966 -6.596 1.00 0.16 C ATOM 483 O GLU A 45 1.529 -3.265 -5.567 1.00 0.15 O ATOM 484 CB GLU A 45 4.115 -1.500 -6.026 1.00 0.27 C ATOM 485 CG GLU A 45 5.221 -2.280 -6.711 1.00 0.51 C ATOM 486 CD GLU A 45 5.354 -1.923 -8.174 1.00 0.56 C ATOM 487 OE1 GLU A 45 5.933 -0.860 -8.473 1.00 1.12 O ATOM 488 OE2 GLU A 45 4.908 -2.713 -9.035 1.00 1.07 O ATOM 0 H GLU A 45 1.635 -0.705 -5.248 1.00 0.14 H new ATOM 0 HA GLU A 45 2.951 -1.412 -7.812 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.411 -0.454 -5.951 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.996 -1.871 -5.008 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.167 -2.086 -6.205 1.00 0.51 H new ATOM 0 HG3 GLU A 45 5.022 -3.347 -6.616 1.00 0.51 H new ATOM 495 N ASP A 46 2.291 -3.790 -7.619 1.00 0.25 N ATOM 496 CA ASP A 46 1.622 -5.083 -7.666 1.00 0.27 C ATOM 497 C ASP A 46 2.211 -6.037 -6.644 1.00 0.28 C ATOM 498 O ASP A 46 3.366 -6.431 -6.754 1.00 0.34 O ATOM 499 CB ASP A 46 1.719 -5.695 -9.069 1.00 0.40 C ATOM 500 CG ASP A 46 0.949 -4.900 -10.107 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.298 -4.985 -10.129 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.587 -4.181 -10.907 1.00 1.77 O ATOM 0 H ASP A 46 2.871 -3.587 -8.433 1.00 0.25 H new ATOM 0 HA ASP A 46 0.571 -4.921 -7.425 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.767 -5.753 -9.365 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.338 -6.716 -9.043 1.00 0.40 H new ATOM 507 N SER A 47 1.401 -6.409 -5.654 1.00 0.28 N ATOM 508 CA SER A 47 1.822 -7.346 -4.614 1.00 0.37 C ATOM 509 C SER A 47 2.198 -8.714 -5.197 1.00 0.49 C ATOM 510 O SER A 47 2.725 -9.576 -4.493 1.00 0.68 O ATOM 511 CB SER A 47 0.707 -7.529 -3.586 1.00 0.48 C ATOM 512 OG SER A 47 0.364 -6.297 -2.982 1.00 0.92 O ATOM 0 H SER A 47 0.443 -6.073 -5.550 1.00 0.28 H new ATOM 0 HA SER A 47 2.705 -6.922 -4.136 1.00 0.37 H new ATOM 0 HB2 SER A 47 -0.171 -7.957 -4.070 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.026 -8.236 -2.821 1.00 0.48 H new ATOM 0 HG SER A 47 -0.353 -6.441 -2.329 1.00 0.92 H new ATOM 518 N LYS A 48 1.912 -8.912 -6.474 1.00 0.43 N ATOM 519 CA LYS A 48 2.269 -10.146 -7.146 1.00 0.54 C ATOM 520 C LYS A 48 3.658 -10.037 -7.769 1.00 0.67 C ATOM 521 O LYS A 48 4.264 -11.045 -8.126 1.00 0.90 O ATOM 522 CB LYS A 48 1.245 -10.489 -8.228 1.00 0.52 C ATOM 523 CG LYS A 48 -0.176 -10.638 -7.714 1.00 0.55 C ATOM 524 CD LYS A 48 -0.310 -11.785 -6.730 1.00 1.39 C ATOM 525 CE LYS A 48 -1.759 -11.993 -6.311 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.332 -10.793 -5.642 1.00 2.77 N ATOM 0 H LYS A 48 1.433 -8.232 -7.064 1.00 0.43 H new ATOM 0 HA LYS A 48 2.276 -10.942 -6.402 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.264 -9.710 -8.991 1.00 0.52 H new ATOM 0 HB3 LYS A 48 1.543 -11.418 -8.714 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.486 -9.710 -7.233 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.850 -10.802 -8.555 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.075 -12.700 -7.181 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.299 -11.583 -5.849 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -2.357 -12.237 -7.189 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.821 -12.847 -5.636 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -3.276 -11.021 -5.270 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -1.712 -10.503 -4.859 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.409 -10.016 -6.329 1.00 2.77 H new ATOM 540 N HIS A 49 4.155 -8.807 -7.904 1.00 0.61 N ATOM 541 CA HIS A 49 5.437 -8.553 -8.549 1.00 0.79 C ATOM 542 C HIS A 49 6.069 -7.260 -8.048 1.00 0.60 C ATOM 543 O HIS A 49 6.328 -6.351 -8.835 1.00 0.62 O ATOM 544 CB HIS A 49 5.259 -8.441 -10.061 1.00 1.05 C ATOM 545 CG HIS A 49 5.270 -9.746 -10.792 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.428 -10.414 -11.118 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.256 -10.505 -11.268 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.128 -11.524 -11.762 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.816 -11.603 -11.867 1.00 2.03 N ATOM 0 H HIS A 49 3.682 -7.967 -7.571 1.00 0.61 H new ATOM 0 HA HIS A 49 6.089 -9.391 -8.303 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.316 -7.934 -10.265 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.053 -7.810 -10.460 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.201 -10.286 -11.190 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.837 -12.246 -12.140 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.302 -12.358 -12.320 1.00 2.03 H new ATOM 558 N LEU A 50 6.294 -7.161 -6.745 1.00 0.50 N ATOM 559 CA LEU A 50 6.945 -5.998 -6.177 1.00 0.37 C ATOM 560 C LEU A 50 8.348 -5.803 -6.728 1.00 0.36 C ATOM 561 O LEU A 50 9.040 -6.763 -7.085 1.00 0.44 O ATOM 562 CB LEU A 50 7.031 -6.122 -4.658 1.00 0.40 C ATOM 563 CG LEU A 50 5.711 -5.996 -3.903 1.00 0.45 C ATOM 564 CD1 LEU A 50 4.858 -4.894 -4.497 1.00 1.04 C ATOM 565 CD2 LEU A 50 4.968 -7.310 -3.870 1.00 1.16 C ATOM 0 H LEU A 50 6.034 -7.875 -6.064 1.00 0.50 H new ATOM 0 HA LEU A 50 6.339 -5.134 -6.452 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.475 -7.088 -4.416 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.713 -5.356 -4.288 1.00 0.40 H new ATOM 0 HG LEU A 50 5.938 -5.727 -2.871 1.00 0.45 H new ATOM 0 HD11 LEU A 50 3.921 -4.821 -3.944 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.392 -3.946 -4.433 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.646 -5.121 -5.542 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.032 -7.185 -3.325 1.00 1.16 H new ATOM 0 HD22 LEU A 50 4.754 -7.633 -4.889 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.580 -8.062 -3.372 1.00 1.16 H new ATOM 577 N ASP A 51 8.753 -4.546 -6.794 1.00 0.36 N ATOM 578 CA ASP A 51 10.115 -4.186 -7.148 1.00 0.44 C ATOM 579 C ASP A 51 11.028 -4.598 -6.014 1.00 0.37 C ATOM 580 O ASP A 51 10.629 -4.531 -4.857 1.00 0.35 O ATOM 581 CB ASP A 51 10.226 -2.674 -7.347 1.00 0.59 C ATOM 582 CG ASP A 51 11.518 -2.268 -8.028 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.543 -2.122 -7.331 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.511 -2.084 -9.261 1.00 1.28 O ATOM 0 H ASP A 51 8.148 -3.747 -6.604 1.00 0.36 H new ATOM 0 HA ASP A 51 10.396 -4.689 -8.074 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.381 -2.327 -7.942 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.159 -2.178 -6.379 1.00 0.59 H new ATOM 589 N LYS A 52 12.242 -5.019 -6.331 1.00 0.38 N ATOM 590 CA LYS A 52 13.190 -5.404 -5.297 1.00 0.36 C ATOM 591 C LYS A 52 13.561 -4.206 -4.432 1.00 0.30 C ATOM 592 O LYS A 52 14.028 -4.365 -3.306 1.00 0.30 O ATOM 593 CB LYS A 52 14.435 -6.068 -5.893 1.00 0.47 C ATOM 594 CG LYS A 52 15.111 -5.279 -7.006 1.00 1.21 C ATOM 595 CD LYS A 52 16.015 -4.190 -6.462 1.00 2.20 C ATOM 596 CE LYS A 52 17.254 -4.766 -5.796 1.00 2.80 C ATOM 597 NZ LYS A 52 18.049 -5.613 -6.725 1.00 3.23 N ATOM 0 H LYS A 52 12.592 -5.102 -7.285 1.00 0.38 H new ATOM 0 HA LYS A 52 12.705 -6.144 -4.660 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.158 -6.234 -5.094 1.00 0.47 H new ATOM 0 HB3 LYS A 52 14.156 -7.048 -6.280 1.00 0.47 H new ATOM 0 HG2 LYS A 52 15.695 -5.957 -7.628 1.00 1.21 H new ATOM 0 HG3 LYS A 52 14.351 -4.833 -7.647 1.00 1.21 H new ATOM 0 HD2 LYS A 52 16.314 -3.526 -7.273 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.463 -3.585 -5.742 1.00 2.20 H new ATOM 0 HE2 LYS A 52 17.877 -3.952 -5.426 1.00 2.80 H new ATOM 0 HE3 LYS A 52 16.957 -5.359 -4.931 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 19.016 -5.718 -6.357 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 17.605 -6.550 -6.806 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 18.082 -5.163 -7.662 1.00 3.23 H new ATOM 611 N GLY A 53 13.342 -3.012 -4.964 1.00 0.34 N ATOM 612 CA GLY A 53 13.516 -1.810 -4.184 1.00 0.31 C ATOM 613 C GLY A 53 12.397 -1.646 -3.181 1.00 0.27 C ATOM 614 O GLY A 53 12.607 -1.135 -2.085 1.00 0.25 O ATOM 0 H GLY A 53 13.045 -2.857 -5.928 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.473 -1.846 -3.663 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.545 -0.944 -4.846 1.00 0.31 H new ATOM 618 N THR A 54 11.201 -2.088 -3.556 1.00 0.27 N ATOM 619 CA THR A 54 10.065 -2.072 -2.647 1.00 0.25 C ATOM 620 C THR A 54 10.132 -3.260 -1.692 1.00 0.20 C ATOM 621 O THR A 54 9.872 -3.121 -0.493 1.00 0.17 O ATOM 622 CB THR A 54 8.726 -2.089 -3.415 1.00 0.29 C ATOM 623 OG1 THR A 54 8.693 -1.006 -4.357 1.00 0.36 O ATOM 624 CG2 THR A 54 7.543 -1.972 -2.462 1.00 0.25 C ATOM 0 H THR A 54 10.995 -2.461 -4.483 1.00 0.27 H new ATOM 0 HA THR A 54 10.114 -1.147 -2.073 1.00 0.25 H new ATOM 0 HB THR A 54 8.649 -3.040 -3.942 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.842 -1.021 -4.843 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.614 -1.987 -3.032 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.554 -2.809 -1.764 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.614 -1.036 -1.907 1.00 0.25 H new ATOM 632 N THR A 55 10.500 -4.422 -2.228 1.00 0.22 N ATOM 633 CA THR A 55 10.759 -5.604 -1.417 1.00 0.21 C ATOM 634 C THR A 55 11.765 -5.269 -0.325 1.00 0.19 C ATOM 635 O THR A 55 11.691 -5.780 0.792 1.00 0.19 O ATOM 636 CB THR A 55 11.315 -6.757 -2.278 1.00 0.26 C ATOM 637 OG1 THR A 55 10.378 -7.107 -3.307 1.00 0.30 O ATOM 638 CG2 THR A 55 11.620 -7.974 -1.422 1.00 0.29 C ATOM 0 H THR A 55 10.626 -4.568 -3.230 1.00 0.22 H new ATOM 0 HA THR A 55 9.816 -5.922 -0.973 1.00 0.21 H new ATOM 0 HB THR A 55 12.242 -6.417 -2.740 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.328 -6.382 -3.965 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.011 -8.773 -2.052 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.361 -7.711 -0.667 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.707 -8.312 -0.932 1.00 0.29 H new ATOM 646 N ALA A 56 12.705 -4.398 -0.669 1.00 0.19 N ATOM 647 CA ALA A 56 13.690 -3.905 0.277 1.00 0.20 C ATOM 648 C ALA A 56 13.028 -3.281 1.505 1.00 0.18 C ATOM 649 O ALA A 56 13.309 -3.690 2.629 1.00 0.20 O ATOM 650 CB ALA A 56 14.604 -2.901 -0.403 1.00 0.23 C ATOM 0 H ALA A 56 12.804 -4.016 -1.610 1.00 0.19 H new ATOM 0 HA ALA A 56 14.282 -4.753 0.621 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.340 -2.536 0.313 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.116 -3.382 -1.237 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.013 -2.064 -0.774 1.00 0.23 H new ATOM 656 N LEU A 57 12.137 -2.309 1.289 1.00 0.16 N ATOM 657 CA LEU A 57 11.465 -1.627 2.404 1.00 0.15 C ATOM 658 C LEU A 57 10.676 -2.622 3.226 1.00 0.14 C ATOM 659 O LEU A 57 10.694 -2.594 4.456 1.00 0.16 O ATOM 660 CB LEU A 57 10.491 -0.549 1.927 1.00 0.18 C ATOM 661 CG LEU A 57 11.063 0.587 1.081 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.580 0.643 1.165 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.614 0.429 -0.354 1.00 0.24 C ATOM 0 H LEU A 57 11.865 -1.978 0.363 1.00 0.16 H new ATOM 0 HA LEU A 57 12.252 -1.159 2.996 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.705 -1.036 1.350 1.00 0.18 H new ATOM 0 HB3 LEU A 57 10.017 -0.110 2.805 1.00 0.18 H new ATOM 0 HG LEU A 57 10.684 1.530 1.476 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.948 1.464 0.550 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.881 0.802 2.200 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.999 -0.297 0.805 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.024 1.241 -0.955 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.969 -0.525 -0.743 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.525 0.457 -0.400 1.00 0.24 H new ATOM 675 N LEU A 58 9.973 -3.493 2.524 1.00 0.12 N ATOM 676 CA LEU A 58 9.184 -4.527 3.159 1.00 0.13 C ATOM 677 C LEU A 58 10.077 -5.398 4.023 1.00 0.15 C ATOM 678 O LEU A 58 9.740 -5.707 5.161 1.00 0.18 O ATOM 679 CB LEU A 58 8.489 -5.373 2.100 1.00 0.15 C ATOM 680 CG LEU A 58 7.678 -4.577 1.073 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.119 -5.501 0.013 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.548 -3.817 1.749 1.00 0.18 C ATOM 0 H LEU A 58 9.934 -3.502 1.505 1.00 0.12 H new ATOM 0 HA LEU A 58 8.426 -4.063 3.790 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.241 -5.960 1.572 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.825 -6.080 2.598 1.00 0.15 H new ATOM 0 HG LEU A 58 8.345 -3.856 0.599 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.545 -4.921 -0.710 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.938 -6.007 -0.497 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.470 -6.241 0.481 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.986 -3.259 1.000 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.884 -4.522 2.250 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.962 -3.125 2.482 1.00 0.18 H new ATOM 694 N GLY A 59 11.222 -5.774 3.474 1.00 0.16 N ATOM 695 CA GLY A 59 12.192 -6.541 4.225 1.00 0.21 C ATOM 696 C GLY A 59 12.686 -5.812 5.463 1.00 0.22 C ATOM 697 O GLY A 59 12.915 -6.434 6.500 1.00 0.26 O ATOM 0 H GLY A 59 11.497 -5.560 2.516 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.747 -7.491 4.521 1.00 0.21 H new ATOM 0 HA3 GLY A 59 13.041 -6.773 3.582 1.00 0.21 H new ATOM 701 N LEU A 60 12.841 -4.491 5.361 1.00 0.20 N ATOM 702 CA LEU A 60 13.288 -3.675 6.492 1.00 0.23 C ATOM 703 C LEU A 60 12.316 -3.807 7.654 1.00 0.22 C ATOM 704 O LEU A 60 12.704 -4.038 8.799 1.00 0.31 O ATOM 705 CB LEU A 60 13.384 -2.192 6.103 1.00 0.24 C ATOM 706 CG LEU A 60 14.249 -1.876 4.885 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.515 -0.383 4.793 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.548 -2.658 4.948 1.00 0.34 C ATOM 0 H LEU A 60 12.664 -3.963 4.507 1.00 0.20 H new ATOM 0 HA LEU A 60 14.275 -4.035 6.784 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.377 -1.820 5.915 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.775 -1.637 6.956 1.00 0.24 H new ATOM 0 HG LEU A 60 13.712 -2.177 3.985 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.133 -0.177 3.919 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.569 0.150 4.702 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.035 -0.050 5.691 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.156 -2.424 4.074 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.093 -2.387 5.852 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.330 -3.726 4.963 1.00 0.34 H new ATOM 720 N LEU A 61 11.048 -3.671 7.329 1.00 0.19 N ATOM 721 CA LEU A 61 9.979 -3.706 8.318 1.00 0.23 C ATOM 722 C LEU A 61 9.533 -5.137 8.594 1.00 0.27 C ATOM 723 O LEU A 61 8.648 -5.379 9.413 1.00 0.36 O ATOM 724 CB LEU A 61 8.804 -2.880 7.814 1.00 0.24 C ATOM 725 CG LEU A 61 9.159 -1.447 7.428 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.313 -0.996 6.262 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.966 -0.506 8.604 1.00 0.27 C ATOM 0 H LEU A 61 10.724 -3.533 6.372 1.00 0.19 H new ATOM 0 HA LEU A 61 10.352 -3.286 9.252 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.370 -3.379 6.948 1.00 0.24 H new ATOM 0 HB3 LEU A 61 8.035 -2.855 8.586 1.00 0.24 H new ATOM 0 HG LEU A 61 10.209 -1.423 7.137 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.576 0.028 5.996 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.492 -1.650 5.408 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.260 -1.040 6.538 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.225 0.509 8.304 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.925 -0.534 8.926 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.609 -0.816 9.428 1.00 0.27 H new ATOM 739 N ASN A 62 10.158 -6.073 7.885 1.00 0.24 N ATOM 740 CA ASN A 62 9.910 -7.505 8.053 1.00 0.30 C ATOM 741 C ASN A 62 8.499 -7.868 7.626 1.00 0.28 C ATOM 742 O ASN A 62 7.845 -8.716 8.233 1.00 0.34 O ATOM 743 CB ASN A 62 10.163 -7.946 9.493 1.00 0.41 C ATOM 744 CG ASN A 62 11.615 -7.804 9.899 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.421 -8.712 9.698 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.959 -6.670 10.488 1.00 1.87 N ATOM 0 H ASN A 62 10.856 -5.859 7.172 1.00 0.24 H new ATOM 0 HA ASN A 62 10.610 -8.036 7.409 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.542 -7.353 10.165 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.857 -8.986 9.610 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.922 -6.525 10.793 1.00 1.87 H new ATOM 0 HD22 ASN A 62 11.262 -5.941 10.637 1.00 1.87 H new ATOM 753 N ILE A 63 8.029 -7.207 6.584 1.00 0.23 N ATOM 754 CA ILE A 63 6.743 -7.517 5.999 1.00 0.24 C ATOM 755 C ILE A 63 6.877 -8.725 5.097 1.00 0.24 C ATOM 756 O ILE A 63 7.890 -8.894 4.420 1.00 0.23 O ATOM 757 CB ILE A 63 6.205 -6.322 5.193 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.047 -5.121 6.117 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.876 -6.664 4.526 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.988 -3.812 5.378 1.00 0.22 C ATOM 0 H ILE A 63 8.527 -6.445 6.124 1.00 0.23 H new ATOM 0 HA ILE A 63 6.038 -7.733 6.802 1.00 0.24 H new ATOM 0 HB ILE A 63 6.917 -6.080 4.404 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.138 -5.240 6.706 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.881 -5.098 6.819 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.519 -5.802 3.963 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.015 -7.507 3.849 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.143 -6.928 5.289 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.875 -2.996 6.092 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.908 -3.673 4.810 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.138 -3.817 4.696 1.00 0.22 H new ATOM 772 N LYS A 64 5.862 -9.560 5.089 1.00 0.29 N ATOM 773 CA LYS A 64 5.898 -10.778 4.310 1.00 0.31 C ATOM 774 C LYS A 64 5.252 -10.546 2.950 1.00 0.29 C ATOM 775 O LYS A 64 4.064 -10.229 2.847 1.00 0.31 O ATOM 776 CB LYS A 64 5.220 -11.937 5.061 1.00 0.41 C ATOM 777 CG LYS A 64 3.880 -11.586 5.703 1.00 0.87 C ATOM 778 CD LYS A 64 4.034 -10.919 7.064 1.00 0.85 C ATOM 779 CE LYS A 64 4.572 -11.879 8.110 1.00 1.65 C ATOM 780 NZ LYS A 64 4.656 -11.239 9.448 1.00 2.22 N ATOM 0 H LYS A 64 4.999 -9.418 5.614 1.00 0.29 H new ATOM 0 HA LYS A 64 6.939 -11.060 4.153 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.069 -12.763 4.366 1.00 0.41 H new ATOM 0 HB3 LYS A 64 5.897 -12.294 5.837 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.327 -10.922 5.039 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.286 -12.493 5.813 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.706 -10.065 6.975 1.00 0.85 H new ATOM 0 HD3 LYS A 64 3.068 -10.532 7.389 1.00 0.85 H new ATOM 0 HE2 LYS A 64 3.927 -12.756 8.165 1.00 1.65 H new ATOM 0 HE3 LYS A 64 5.560 -12.228 7.810 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 5.027 -11.923 10.137 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 5.291 -10.417 9.400 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 3.709 -10.928 9.744 1.00 2.22 H new ATOM 794 N ILE A 65 6.059 -10.712 1.912 1.00 0.26 N ATOM 795 CA ILE A 65 5.642 -10.450 0.541 1.00 0.25 C ATOM 796 C ILE A 65 4.638 -11.502 0.072 1.00 0.29 C ATOM 797 O ILE A 65 3.708 -11.204 -0.681 1.00 0.27 O ATOM 798 CB ILE A 65 6.859 -10.413 -0.430 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.695 -9.135 -0.250 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.400 -10.499 -1.875 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.359 -8.989 1.106 1.00 0.24 C ATOM 0 H ILE A 65 7.024 -11.033 1.996 1.00 0.26 H new ATOM 0 HA ILE A 65 5.165 -9.470 0.529 1.00 0.25 H new ATOM 0 HB ILE A 65 7.480 -11.276 -0.188 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.466 -9.112 -1.020 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.052 -8.271 -0.418 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.267 -10.471 -2.535 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.856 -11.431 -2.029 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.746 -9.656 -2.100 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.925 -8.058 1.136 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.597 -8.975 1.885 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.033 -9.829 1.273 1.00 0.24 H new ATOM 813 N GLY A 66 4.814 -12.726 0.546 1.00 0.38 N ATOM 814 CA GLY A 66 3.943 -13.814 0.147 1.00 0.46 C ATOM 815 C GLY A 66 2.542 -13.677 0.705 1.00 0.49 C ATOM 816 O GLY A 66 1.612 -14.320 0.223 1.00 0.57 O ATOM 0 H GLY A 66 5.549 -12.987 1.204 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.894 -13.854 -0.941 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.372 -14.759 0.482 1.00 0.46 H new ATOM 820 N ASP A 67 2.388 -12.835 1.716 1.00 0.47 N ATOM 821 CA ASP A 67 1.090 -12.621 2.343 1.00 0.52 C ATOM 822 C ASP A 67 0.388 -11.417 1.728 1.00 0.45 C ATOM 823 O ASP A 67 -0.817 -11.238 1.896 1.00 0.53 O ATOM 824 CB ASP A 67 1.258 -12.418 3.850 1.00 0.64 C ATOM 825 CG ASP A 67 -0.048 -12.121 4.559 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.859 -13.054 4.739 1.00 0.86 O ATOM 827 OD2 ASP A 67 -0.274 -10.957 4.940 1.00 0.85 O ATOM 0 H ASP A 67 3.147 -12.287 2.121 1.00 0.47 H new ATOM 0 HA ASP A 67 0.476 -13.505 2.171 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.705 -13.313 4.284 1.00 0.64 H new ATOM 0 HB3 ASP A 67 1.954 -11.598 4.025 1.00 0.64 H new ATOM 832 N LEU A 68 1.152 -10.601 1.010 1.00 0.36 N ATOM 833 CA LEU A 68 0.621 -9.395 0.384 1.00 0.32 C ATOM 834 C LEU A 68 -0.563 -9.722 -0.509 1.00 0.35 C ATOM 835 O LEU A 68 -0.501 -10.611 -1.353 1.00 0.46 O ATOM 836 CB LEU A 68 1.713 -8.689 -0.413 1.00 0.26 C ATOM 837 CG LEU A 68 2.838 -8.104 0.433 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.921 -7.517 -0.453 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.284 -7.045 1.365 1.00 0.35 C ATOM 0 H LEU A 68 2.147 -10.754 0.846 1.00 0.36 H new ATOM 0 HA LEU A 68 0.274 -8.726 1.171 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.141 -9.396 -1.124 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.259 -7.887 -0.995 1.00 0.26 H new ATOM 0 HG LEU A 68 3.281 -8.902 1.029 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.716 -7.104 0.169 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.330 -8.298 -1.094 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.496 -6.726 -1.071 1.00 0.27 H new ATOM 0 HD21 LEU A 68 3.093 -6.631 1.967 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.824 -6.249 0.779 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.536 -7.492 2.020 1.00 0.35 H new ATOM 851 N LYS A 69 -1.641 -8.983 -0.301 1.00 0.33 N ATOM 852 CA LYS A 69 -2.916 -9.297 -0.928 1.00 0.40 C ATOM 853 C LYS A 69 -3.060 -8.648 -2.303 1.00 0.35 C ATOM 854 O LYS A 69 -2.731 -9.250 -3.324 1.00 0.62 O ATOM 855 CB LYS A 69 -4.089 -8.862 -0.032 1.00 0.48 C ATOM 856 CG LYS A 69 -4.191 -9.604 1.294 1.00 0.69 C ATOM 857 CD LYS A 69 -3.174 -9.114 2.313 1.00 1.45 C ATOM 858 CE LYS A 69 -3.290 -9.872 3.627 1.00 1.54 C ATOM 859 NZ LYS A 69 -3.057 -11.329 3.449 1.00 2.01 N ATOM 0 H LYS A 69 -1.659 -8.159 0.299 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.939 -10.379 -1.060 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.996 -7.795 0.171 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.019 -9.002 -0.583 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.195 -9.481 1.699 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.045 -10.670 1.123 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.168 -9.233 1.911 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.321 -8.049 2.492 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -2.569 -9.474 4.341 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -4.281 -9.712 4.052 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.809 -11.755 4.365 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -3.921 -11.776 3.082 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -2.278 -11.476 2.776 1.00 2.01 H new ATOM 873 N ASP A 70 -3.540 -7.413 -2.311 1.00 0.22 N ATOM 874 CA ASP A 70 -3.907 -6.734 -3.547 1.00 0.18 C ATOM 875 C ASP A 70 -2.736 -5.949 -4.120 1.00 0.15 C ATOM 876 O ASP A 70 -1.916 -6.487 -4.859 1.00 0.21 O ATOM 877 CB ASP A 70 -5.085 -5.799 -3.286 1.00 0.23 C ATOM 878 CG ASP A 70 -6.312 -6.534 -2.796 1.00 0.69 C ATOM 879 OD1 ASP A 70 -7.006 -7.163 -3.621 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.586 -6.492 -1.575 1.00 1.07 O ATOM 0 H ASP A 70 -3.686 -6.856 -1.469 1.00 0.22 H new ATOM 0 HA ASP A 70 -4.192 -7.489 -4.280 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.794 -5.052 -2.548 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -5.329 -5.263 -4.203 1.00 0.23 H new ATOM 885 N LEU A 71 -2.680 -4.666 -3.795 1.00 0.14 N ATOM 886 CA LEU A 71 -1.539 -3.837 -4.146 1.00 0.13 C ATOM 887 C LEU A 71 -0.805 -3.403 -2.894 1.00 0.13 C ATOM 888 O LEU A 71 -1.309 -3.545 -1.779 1.00 0.15 O ATOM 889 CB LEU A 71 -1.957 -2.567 -4.896 1.00 0.12 C ATOM 890 CG LEU A 71 -2.413 -2.715 -6.349 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.689 -3.849 -7.045 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.921 -2.879 -6.432 1.00 0.12 C ATOM 0 H LEU A 71 -3.416 -4.176 -3.286 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.901 -4.443 -4.790 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.767 -2.099 -4.337 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.115 -1.875 -4.878 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.151 -1.797 -6.875 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.038 -3.925 -8.075 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.617 -3.654 -7.038 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.891 -4.784 -6.523 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.219 -2.982 -7.475 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.221 -3.769 -5.879 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.406 -2.003 -6.001 1.00 0.12 H new ATOM 904 N VAL A 72 0.381 -2.866 -3.101 1.00 0.14 N ATOM 905 CA VAL A 72 1.098 -2.158 -2.056 1.00 0.14 C ATOM 906 C VAL A 72 1.270 -0.731 -2.546 1.00 0.14 C ATOM 907 O VAL A 72 1.027 -0.460 -3.720 1.00 0.16 O ATOM 908 CB VAL A 72 2.477 -2.803 -1.699 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.532 -4.267 -2.118 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.653 -2.015 -2.266 1.00 0.21 C ATOM 0 H VAL A 72 0.874 -2.907 -3.993 1.00 0.14 H new ATOM 0 HA VAL A 72 0.527 -2.203 -1.129 1.00 0.14 H new ATOM 0 HB VAL A 72 2.570 -2.764 -0.614 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.504 -4.684 -1.855 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.748 -4.822 -1.604 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.384 -4.343 -3.195 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.587 -2.505 -1.989 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.573 -1.973 -3.352 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.641 -1.003 -1.862 1.00 0.21 H new ATOM 920 N GLY A 73 1.649 0.181 -1.687 1.00 0.15 N ATOM 921 CA GLY A 73 1.800 1.545 -2.121 1.00 0.18 C ATOM 922 C GLY A 73 3.039 2.185 -1.564 1.00 0.22 C ATOM 923 O GLY A 73 3.373 1.978 -0.402 1.00 0.37 O ATOM 0 H GLY A 73 1.855 0.009 -0.703 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.836 1.576 -3.210 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.927 2.121 -1.814 1.00 0.18 H new ATOM 927 N LEU A 74 3.745 2.940 -2.387 1.00 0.15 N ATOM 928 CA LEU A 74 4.873 3.695 -1.888 1.00 0.15 C ATOM 929 C LEU A 74 4.481 5.156 -1.731 1.00 0.14 C ATOM 930 O LEU A 74 3.834 5.740 -2.607 1.00 0.16 O ATOM 931 CB LEU A 74 6.156 3.503 -2.748 1.00 0.20 C ATOM 932 CG LEU A 74 6.293 4.247 -4.098 1.00 0.22 C ATOM 933 CD1 LEU A 74 5.074 4.046 -4.982 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.599 5.732 -3.895 1.00 0.29 C ATOM 0 H LEU A 74 3.560 3.044 -3.385 1.00 0.15 H new ATOM 0 HA LEU A 74 5.137 3.305 -0.905 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.008 3.789 -2.131 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.254 2.437 -2.952 1.00 0.20 H new ATOM 0 HG LEU A 74 7.143 3.807 -4.619 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.212 4.585 -5.919 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.946 2.984 -5.190 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.188 4.425 -4.472 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.688 6.221 -4.865 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.792 6.196 -3.328 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.535 5.839 -3.347 1.00 0.29 H new ATOM 946 N ASN A 75 4.823 5.702 -0.573 1.00 0.18 N ATOM 947 CA ASN A 75 4.616 7.112 -0.268 1.00 0.20 C ATOM 948 C ASN A 75 3.137 7.478 -0.371 1.00 0.22 C ATOM 949 O ASN A 75 2.742 8.349 -1.147 1.00 0.28 O ATOM 950 CB ASN A 75 5.464 7.970 -1.202 1.00 0.25 C ATOM 951 CG ASN A 75 5.984 9.215 -0.527 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.389 10.290 -0.619 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.092 9.069 0.181 1.00 0.92 N ATOM 0 H ASN A 75 5.255 5.176 0.187 1.00 0.18 H new ATOM 0 HA ASN A 75 4.929 7.303 0.759 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.305 7.381 -1.569 1.00 0.25 H new ATOM 0 HB3 ASN A 75 4.870 8.253 -2.071 1.00 0.25 H new ATOM 0 HD21 ASN A 75 7.488 9.866 0.679 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.551 8.159 0.229 1.00 0.92 H new ATOM 960 N CYS A 76 2.324 6.788 0.409 1.00 0.24 N ATOM 961 CA CYS A 76 0.888 7.002 0.415 1.00 0.28 C ATOM 962 C CYS A 76 0.485 7.975 1.518 1.00 0.33 C ATOM 963 O CYS A 76 1.013 7.929 2.628 1.00 0.39 O ATOM 964 CB CYS A 76 0.161 5.670 0.606 1.00 0.33 C ATOM 965 SG CYS A 76 0.726 4.351 -0.516 1.00 1.12 S ATOM 0 H CYS A 76 2.640 6.065 1.055 1.00 0.24 H new ATOM 0 HA CYS A 76 0.604 7.434 -0.545 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.295 5.339 1.636 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.907 5.826 0.458 1.00 0.33 H new ATOM 970 N SER A 77 -0.445 8.860 1.196 1.00 0.35 N ATOM 971 CA SER A 77 -0.973 9.811 2.163 1.00 0.39 C ATOM 972 C SER A 77 -2.245 9.252 2.798 1.00 0.38 C ATOM 973 O SER A 77 -3.203 8.930 2.090 1.00 0.37 O ATOM 974 CB SER A 77 -1.266 11.150 1.477 1.00 0.43 C ATOM 975 OG SER A 77 -1.686 12.133 2.411 1.00 1.26 O ATOM 0 H SER A 77 -0.853 8.940 0.265 1.00 0.35 H new ATOM 0 HA SER A 77 -0.231 9.975 2.945 1.00 0.39 H new ATOM 0 HB2 SER A 77 -0.372 11.498 0.959 1.00 0.43 H new ATOM 0 HB3 SER A 77 -2.039 11.011 0.721 1.00 0.43 H new ATOM 0 HG SER A 77 -1.863 12.975 1.942 1.00 1.26 H new ATOM 981 N PRO A 78 -2.261 9.089 4.132 1.00 0.44 N ATOM 982 CA PRO A 78 -3.433 8.594 4.857 1.00 0.46 C ATOM 983 C PRO A 78 -4.570 9.609 4.897 1.00 0.47 C ATOM 984 O PRO A 78 -4.414 10.723 5.399 1.00 0.54 O ATOM 985 CB PRO A 78 -2.911 8.322 6.277 1.00 0.56 C ATOM 986 CG PRO A 78 -1.423 8.412 6.183 1.00 0.61 C ATOM 987 CD PRO A 78 -1.134 9.341 5.041 1.00 0.56 C ATOM 0 HA PRO A 78 -3.853 7.713 4.372 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.304 9.052 6.985 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.223 7.338 6.627 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -0.996 8.791 7.111 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -0.983 7.430 6.008 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.098 10.382 5.364 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.176 9.120 4.570 1.00 0.56 H new ATOM 995 N LEU A 79 -5.708 9.211 4.354 1.00 0.44 N ATOM 996 CA LEU A 79 -6.890 10.051 4.316 1.00 0.49 C ATOM 997 C LEU A 79 -7.894 9.557 5.352 1.00 0.57 C ATOM 998 O LEU A 79 -8.740 8.713 5.052 1.00 0.60 O ATOM 999 CB LEU A 79 -7.514 9.981 2.920 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.514 9.925 1.762 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.217 9.577 0.465 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.769 11.240 1.623 1.00 0.86 C ATOM 0 H LEU A 79 -5.837 8.294 3.926 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.617 11.082 4.540 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.154 9.100 2.869 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.157 10.851 2.783 1.00 0.46 H new ATOM 0 HG LEU A 79 -5.787 9.143 1.984 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.489 9.542 -0.345 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -7.699 8.604 0.562 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -7.969 10.334 0.245 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.065 11.173 0.793 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.481 12.043 1.431 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.225 11.449 2.544 1.00 0.86 H new ATOM 1143 N ALA A 91 -2.880 12.093 -5.752 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.278 10.915 -6.350 1.00 0.45 C ATOM 1145 C ALA A 91 -3.335 9.832 -6.548 1.00 0.39 C ATOM 1146 O ALA A 91 -4.533 10.130 -6.585 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.135 10.412 -5.479 1.00 0.45 C ATOM 0 HA ALA A 91 -1.870 11.176 -7.327 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -0.691 9.528 -5.937 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.379 11.191 -5.385 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -1.516 10.156 -4.491 1.00 0.45 H new ATOM 1153 N GLN A 92 -2.902 8.585 -6.671 1.00 0.29 N ATOM 1154 CA GLN A 92 -3.813 7.484 -6.909 1.00 0.26 C ATOM 1155 C GLN A 92 -4.432 7.013 -5.591 1.00 0.22 C ATOM 1156 O GLN A 92 -3.726 6.669 -4.645 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.060 6.360 -7.642 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.269 4.970 -7.076 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.789 3.879 -8.007 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.344 2.784 -8.026 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.758 4.167 -8.788 1.00 0.78 N ATOM 0 H GLN A 92 -1.921 8.314 -6.609 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.638 7.806 -7.544 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.368 6.360 -8.688 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -1.994 6.586 -7.624 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.743 4.887 -6.125 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.329 4.823 -6.868 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.325 5.089 -8.741 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.397 3.466 -9.436 1.00 0.78 H new ATOM 1170 N THR A 93 -5.752 7.027 -5.521 1.00 0.18 N ATOM 1171 CA THR A 93 -6.440 6.699 -4.290 1.00 0.17 C ATOM 1172 C THR A 93 -6.805 5.222 -4.245 1.00 0.17 C ATOM 1173 O THR A 93 -7.492 4.704 -5.129 1.00 0.21 O ATOM 1174 CB THR A 93 -7.712 7.541 -4.120 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.614 8.738 -4.903 1.00 0.39 O ATOM 1176 CG2 THR A 93 -7.908 7.909 -2.657 1.00 0.29 C ATOM 0 H THR A 93 -6.365 7.262 -6.302 1.00 0.18 H new ATOM 0 HA THR A 93 -5.756 6.924 -3.472 1.00 0.17 H new ATOM 0 HB THR A 93 -8.566 6.954 -4.459 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.430 9.270 -4.791 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.814 8.506 -2.550 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.000 7.000 -2.062 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.051 8.485 -2.309 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.332 4.554 -3.215 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.622 3.146 -3.012 1.00 0.16 C ATOM 1186 C VAL A 94 -7.066 2.882 -1.579 1.00 0.19 C ATOM 1187 O VAL A 94 -6.840 3.692 -0.681 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.405 2.252 -3.328 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.163 2.174 -4.825 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.169 2.768 -2.614 1.00 0.18 C ATOM 0 H VAL A 94 -5.738 4.967 -2.496 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.428 2.895 -3.701 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.619 1.246 -2.968 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.300 1.538 -5.021 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.042 1.754 -5.314 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -4.973 3.174 -5.215 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.319 2.126 -2.847 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -3.957 3.785 -2.943 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.342 2.764 -1.538 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.698 1.746 -1.381 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.155 1.342 -0.068 1.00 0.24 C ATOM 1202 C CYS A 95 -7.284 0.202 0.427 1.00 0.20 C ATOM 1203 O CYS A 95 -7.341 -0.908 -0.105 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.626 0.915 -0.119 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.368 0.611 1.515 1.00 0.71 S ATOM 0 H CYS A 95 -7.909 1.078 -2.122 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.076 2.184 0.620 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.200 1.689 -0.629 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.710 0.009 -0.719 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.611 0.258 1.368 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.464 0.484 1.423 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.487 -0.476 1.904 1.00 0.21 C ATOM 1212 C CYS A 96 -5.872 -0.977 3.285 1.00 0.22 C ATOM 1213 O CYS A 96 -6.557 -0.286 4.039 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.110 0.179 1.933 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.721 1.100 0.411 1.00 0.61 S ATOM 0 H CYS A 96 -6.456 1.376 1.917 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.460 -1.333 1.231 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.055 0.857 2.784 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.353 -0.589 2.089 1.00 0.27 H new ATOM 1220 N THR A 97 -5.430 -2.186 3.608 1.00 0.20 N ATOM 1221 CA THR A 97 -5.814 -2.820 4.858 1.00 0.24 C ATOM 1222 C THR A 97 -4.964 -2.289 6.010 1.00 0.25 C ATOM 1223 O THR A 97 -5.404 -2.269 7.157 1.00 0.32 O ATOM 1224 CB THR A 97 -5.705 -4.363 4.769 1.00 0.29 C ATOM 1225 OG1 THR A 97 -6.309 -4.977 5.916 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.255 -4.817 4.657 1.00 0.28 C ATOM 0 H THR A 97 -4.808 -2.743 3.023 1.00 0.20 H new ATOM 0 HA THR A 97 -6.858 -2.572 5.049 1.00 0.24 H new ATOM 0 HB THR A 97 -6.234 -4.673 3.868 1.00 0.29 H new ATOM 0 HG1 THR A 97 -6.233 -5.951 5.844 1.00 0.38 H new ATOM 0 HG21 THR A 97 -4.218 -5.905 4.597 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.808 -4.388 3.760 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.700 -4.483 5.534 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.752 -1.842 5.683 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.824 -1.293 6.672 1.00 0.24 C ATOM 1236 C ASN A 98 -1.853 -0.347 5.988 1.00 0.21 C ATOM 1237 O ASN A 98 -1.754 -0.334 4.759 1.00 0.23 O ATOM 1238 CB ASN A 98 -2.024 -2.402 7.377 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.753 -3.065 8.534 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.581 -4.261 8.780 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -3.535 -2.296 9.277 1.00 0.63 N ATOM 0 H ASN A 98 -3.387 -1.850 4.731 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.413 -0.763 7.421 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.761 -3.165 6.644 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -1.090 -1.980 7.747 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -4.019 -2.689 10.084 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -3.653 -1.310 9.042 1.00 0.63 H new ATOM 1248 N THR A 99 -1.140 0.439 6.780 1.00 0.23 N ATOM 1249 CA THR A 99 -0.099 1.302 6.252 1.00 0.23 C ATOM 1250 C THR A 99 1.184 1.115 7.045 1.00 0.22 C ATOM 1251 O THR A 99 1.156 0.891 8.260 1.00 0.26 O ATOM 1252 CB THR A 99 -0.515 2.790 6.257 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.463 3.579 5.570 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.694 3.319 7.674 1.00 0.42 C ATOM 0 H THR A 99 -1.265 0.496 7.791 1.00 0.23 H new ATOM 0 HA THR A 99 0.067 1.015 5.214 1.00 0.23 H new ATOM 0 HB THR A 99 -1.473 2.864 5.743 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.515 3.293 4.634 1.00 0.40 H new ATOM 0 HG21 THR A 99 -0.986 4.368 7.636 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.469 2.744 8.182 1.00 0.42 H new ATOM 0 HG23 THR A 99 0.245 3.223 8.219 1.00 0.42 H new ATOM 1262 N TYR A 100 2.302 1.178 6.350 1.00 0.24 N ATOM 1263 CA TYR A 100 3.597 0.987 6.957 1.00 0.29 C ATOM 1264 C TYR A 100 4.503 2.171 6.639 1.00 0.26 C ATOM 1265 O TYR A 100 4.447 2.725 5.538 1.00 0.25 O ATOM 1266 CB TYR A 100 4.195 -0.323 6.449 1.00 0.41 C ATOM 1267 CG TYR A 100 3.649 -1.552 7.142 1.00 0.32 C ATOM 1268 CD1 TYR A 100 4.136 -1.955 8.379 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.639 -2.309 6.559 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.631 -3.074 9.016 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.127 -3.427 7.190 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.628 -3.807 8.418 1.00 0.47 C ATOM 1273 OH TYR A 100 2.119 -4.921 9.052 1.00 0.62 O ATOM 0 H TYR A 100 2.335 1.363 5.348 1.00 0.24 H new ATOM 0 HA TYR A 100 3.497 0.929 8.041 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.006 -0.407 5.379 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.277 -0.293 6.581 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.922 -1.385 8.851 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.247 -2.018 5.595 1.00 0.58 H new ATOM 0 HE1 TYR A 100 4.021 -3.372 9.978 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.339 -4.000 6.724 1.00 0.61 H new ATOM 0 HH TYR A 100 1.418 -5.322 8.496 1.00 0.62 H new ATOM 1283 N GLN A 101 5.311 2.581 7.614 1.00 0.28 N ATOM 1284 CA GLN A 101 6.203 3.726 7.445 1.00 0.28 C ATOM 1285 C GLN A 101 5.410 5.000 7.185 1.00 0.30 C ATOM 1286 O GLN A 101 5.908 5.939 6.558 1.00 0.34 O ATOM 1287 CB GLN A 101 7.179 3.472 6.299 1.00 0.25 C ATOM 1288 CG GLN A 101 8.384 2.644 6.693 1.00 0.27 C ATOM 1289 CD GLN A 101 9.399 3.440 7.489 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.122 2.896 8.324 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.455 4.740 7.235 1.00 0.67 N ATOM 0 H GLN A 101 5.367 2.137 8.531 1.00 0.28 H new ATOM 0 HA GLN A 101 6.767 3.856 8.369 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.651 2.966 5.490 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.521 4.430 5.907 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.056 1.788 7.282 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.859 2.250 5.795 1.00 0.27 H new ATOM 0 HE21 GLN A 101 8.837 5.150 6.534 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.116 5.330 7.740 1.00 0.67 H new ATOM 1300 N HIS A 102 4.167 5.005 7.657 1.00 0.35 N ATOM 1301 CA HIS A 102 3.250 6.136 7.501 1.00 0.40 C ATOM 1302 C HIS A 102 2.944 6.436 6.037 1.00 0.34 C ATOM 1303 O HIS A 102 2.370 7.478 5.722 1.00 0.38 O ATOM 1304 CB HIS A 102 3.791 7.390 8.195 1.00 0.49 C ATOM 1305 CG HIS A 102 3.754 7.304 9.688 1.00 1.01 C ATOM 1306 ND1 HIS A 102 2.746 7.856 10.447 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.603 6.718 10.563 1.00 1.41 C ATOM 1308 CE1 HIS A 102 2.976 7.614 11.722 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.096 6.926 11.819 1.00 2.09 N ATOM 0 H HIS A 102 3.761 4.218 8.164 1.00 0.35 H new ATOM 0 HA HIS A 102 2.316 5.845 7.981 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.819 7.560 7.873 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.209 8.254 7.873 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.510 6.186 10.318 1.00 1.41 H new ATOM 0 HE1 HIS A 102 2.353 7.926 12.547 1.00 2.12 H new ATOM 0 HE2 HIS A 102 4.518 6.601 12.689 1.00 2.09 H new ATOM 1318 N GLY A 103 3.326 5.534 5.139 1.00 0.28 N ATOM 1319 CA GLY A 103 2.966 5.703 3.752 1.00 0.25 C ATOM 1320 C GLY A 103 3.976 5.124 2.786 1.00 0.22 C ATOM 1321 O GLY A 103 3.604 4.722 1.691 1.00 0.22 O ATOM 0 H GLY A 103 3.873 4.699 5.348 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.998 5.233 3.577 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.846 6.766 3.544 1.00 0.25 H new ATOM 1325 N LEU A 104 5.251 5.086 3.180 1.00 0.22 N ATOM 1326 CA LEU A 104 6.324 4.642 2.282 1.00 0.22 C ATOM 1327 C LEU A 104 6.037 3.253 1.715 1.00 0.19 C ATOM 1328 O LEU A 104 6.389 2.951 0.578 1.00 0.21 O ATOM 1329 CB LEU A 104 7.677 4.624 2.997 1.00 0.26 C ATOM 1330 CG LEU A 104 8.045 5.888 3.779 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.502 5.845 4.191 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.754 7.141 2.983 1.00 0.34 C ATOM 0 H LEU A 104 5.567 5.356 4.112 1.00 0.22 H new ATOM 0 HA LEU A 104 6.364 5.359 1.462 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.689 3.779 3.686 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.454 4.442 2.255 1.00 0.26 H new ATOM 0 HG LEU A 104 7.425 5.918 4.675 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.750 6.750 4.746 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.676 4.973 4.822 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.130 5.781 3.302 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.028 8.017 3.571 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.333 7.128 2.059 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.691 7.182 2.745 1.00 0.34 H new ATOM 1344 N VAL A 105 5.423 2.414 2.531 1.00 0.19 N ATOM 1345 CA VAL A 105 4.955 1.102 2.097 1.00 0.19 C ATOM 1346 C VAL A 105 3.527 0.883 2.570 1.00 0.20 C ATOM 1347 O VAL A 105 3.144 1.318 3.654 1.00 0.41 O ATOM 1348 CB VAL A 105 5.860 -0.026 2.629 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.036 -0.255 1.697 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.364 0.311 4.015 1.00 0.69 C ATOM 0 H VAL A 105 5.233 2.619 3.512 1.00 0.19 H new ATOM 0 HA VAL A 105 4.991 1.076 1.008 1.00 0.19 H new ATOM 0 HB VAL A 105 5.268 -0.940 2.678 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.662 -1.055 2.091 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.669 -0.535 0.710 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.623 0.660 1.620 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.002 -0.496 4.376 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.937 1.238 3.979 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.517 0.434 4.690 1.00 0.69 H new ATOM 1360 N ASN A 106 2.741 0.219 1.754 1.00 0.22 N ATOM 1361 CA ASN A 106 1.328 0.049 2.032 1.00 0.24 C ATOM 1362 C ASN A 106 0.909 -1.365 1.670 1.00 0.23 C ATOM 1363 O ASN A 106 1.592 -2.017 0.888 1.00 0.29 O ATOM 1364 CB ASN A 106 0.538 1.085 1.236 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.315 1.967 2.120 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.005 2.185 3.289 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.383 2.504 1.564 1.00 0.88 N ATOM 0 H ASN A 106 3.056 -0.216 0.887 1.00 0.22 H new ATOM 0 HA ASN A 106 1.126 0.200 3.092 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.230 1.706 0.667 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.099 0.575 0.514 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -1.984 3.124 2.107 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.608 2.300 0.590 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.180 -1.856 2.245 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.573 -3.246 2.024 1.00 0.21 C ATOM 1376 C VAL A 107 -2.061 -3.406 1.777 1.00 0.20 C ATOM 1377 O VAL A 107 -2.887 -2.702 2.365 1.00 0.21 O ATOM 1378 CB VAL A 107 -0.181 -4.149 3.212 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.325 -4.348 3.273 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.686 -3.570 4.519 1.00 0.27 C ATOM 0 H VAL A 107 -0.799 -1.326 2.858 1.00 0.20 H new ATOM 0 HA VAL A 107 -0.032 -3.553 1.129 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.650 -5.121 3.058 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.573 -4.988 4.119 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.668 -4.817 2.351 1.00 0.30 H new ATOM 0 HG13 VAL A 107 1.815 -3.382 3.393 1.00 0.30 H new ATOM 0 HG21 VAL A 107 -0.398 -4.224 5.342 1.00 0.27 H new ATOM 0 HG22 VAL A 107 -0.252 -2.582 4.671 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.772 -3.487 4.485 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.386 -4.357 0.906 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.767 -4.683 0.627 1.00 0.20 C ATOM 1392 C GLY A 108 -4.521 -3.510 0.058 1.00 0.15 C ATOM 1393 O GLY A 108 -5.587 -3.152 0.552 1.00 0.16 O ATOM 0 H GLY A 108 -1.706 -4.911 0.385 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.808 -5.515 -0.076 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.253 -5.016 1.544 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.967 -2.911 -0.980 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.551 -1.717 -1.567 1.00 0.13 C ATOM 1399 C CYS A 109 -5.399 -2.055 -2.783 1.00 0.13 C ATOM 1400 O CYS A 109 -4.970 -2.797 -3.654 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.449 -0.740 -1.979 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.446 -0.116 -0.591 1.00 0.43 S ATOM 0 H CYS A 109 -3.112 -3.231 -1.435 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.191 -1.258 -0.813 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.791 -1.233 -2.695 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.903 0.107 -2.494 1.00 0.16 H new ATOM 1407 N THR A 110 -6.608 -1.522 -2.821 1.00 0.16 N ATOM 1408 CA THR A 110 -7.476 -1.656 -3.984 1.00 0.19 C ATOM 1409 C THR A 110 -7.927 -0.282 -4.469 1.00 0.20 C ATOM 1410 O THR A 110 -8.356 0.544 -3.666 1.00 0.21 O ATOM 1411 CB THR A 110 -8.714 -2.512 -3.659 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.100 -2.311 -2.293 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.441 -3.985 -3.912 1.00 0.30 C ATOM 0 H THR A 110 -7.016 -0.987 -2.054 1.00 0.16 H new ATOM 0 HA THR A 110 -6.904 -2.152 -4.768 1.00 0.19 H new ATOM 0 HB THR A 110 -9.528 -2.201 -4.314 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.889 -2.857 -2.092 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.332 -4.566 -3.674 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.181 -4.132 -4.960 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.614 -4.315 -3.283 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.800 -0.006 -5.780 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.243 1.265 -6.373 1.00 0.25 C ATOM 1423 C PRO A 111 -9.691 1.579 -6.020 1.00 0.28 C ATOM 1424 O PRO A 111 -10.618 0.920 -6.490 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.081 1.030 -7.878 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.026 -0.016 -7.982 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.212 -0.907 -6.788 1.00 0.32 C ATOM 0 HA PRO A 111 -7.671 2.118 -6.008 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.015 0.697 -8.330 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -7.785 1.944 -8.393 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.125 -0.580 -8.910 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.032 0.431 -7.985 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.871 -1.746 -7.011 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.265 -1.327 -6.448 1.00 0.32 H new ATOM 1435 N ILE A 112 -9.874 2.585 -5.176 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.189 2.910 -4.657 1.00 0.36 C ATOM 1437 C ILE A 112 -11.925 3.876 -5.576 1.00 0.52 C ATOM 1438 O ILE A 112 -11.464 4.988 -5.841 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.116 3.495 -3.221 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.507 3.942 -2.755 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.128 4.649 -3.145 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.513 4.595 -1.389 1.00 0.59 C ATOM 0 H ILE A 112 -9.125 3.189 -4.838 1.00 0.29 H new ATOM 0 HA ILE A 112 -11.748 1.975 -4.614 1.00 0.36 H new ATOM 0 HB ILE A 112 -10.761 2.709 -2.554 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -12.917 4.642 -3.484 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.169 3.077 -2.737 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.100 5.037 -2.127 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.136 4.297 -3.427 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.440 5.440 -3.826 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.531 4.884 -1.128 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.134 3.891 -0.648 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -11.878 5.481 -1.406 1.00 0.59 H new