USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=18 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 78:sc= 0.0174 USER MOD Set 1.2: A 106 ASN : amide:sc= -3.23! C(o=-3.2!,f=-8.9!) USER MOD Set 2.1: A 44 THR OG1 : rot -128:sc= 1.2 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.268 K(o=1.5,f=-2.9) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 30:sc= -4.11! USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 43 LYS NZ :NH3+ 146:sc= 1.04 (180deg=0.187) USER MOD Single : A 47 SER OG : rot -72:sc= 0.993 USER MOD Single : A 48 LYS NZ :NH3+ -111:sc= 0.739 (180deg=-0.581) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= -0.0103 (180deg=-0.137) USER MOD Single : A 54 THR OG1 : rot -150:sc= 0 USER MOD Single : A 55 THR OG1 : rot 77:sc= 1.19 USER MOD Single : A 62 ASN : amide:sc= -1.01 K(o=-1,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -142:sc= 1.23 (180deg=-0.0338) USER MOD Single : A 69 LYS NZ :NH3+ -169:sc= -0.0175 (180deg=-0.168) USER MOD Single : A 75 ASN : amide:sc= -1.94 K(o=-1.9,f=-0.16) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.207 K(o=-0.21,f=-0.91) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.67! C(o=-3.7!,f=-2.1!) 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 -9.079 6.244 4.172 1.00 0.59 N ATOM 374 CA VAL A 38 -8.709 5.653 2.898 1.00 0.45 C ATOM 375 C VAL A 38 -7.278 6.067 2.590 1.00 0.36 C ATOM 376 O VAL A 38 -6.778 7.010 3.188 1.00 0.41 O ATOM 377 CB VAL A 38 -9.677 6.129 1.787 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.231 5.667 0.410 1.00 0.35 C ATOM 379 CG2 VAL A 38 -11.078 5.628 2.086 1.00 0.54 C ATOM 0 HA VAL A 38 -8.776 4.566 2.945 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.672 7.219 1.778 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.938 6.022 -0.340 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.241 6.069 0.194 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.194 4.578 0.386 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.759 5.963 1.304 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -11.075 4.539 2.122 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.408 6.022 3.047 1.00 0.54 H new ATOM 389 N TYR A 39 -6.598 5.376 1.698 1.00 0.31 N ATOM 390 CA TYR A 39 -5.206 5.701 1.443 1.00 0.28 C ATOM 391 C TYR A 39 -4.983 6.135 0.010 1.00 0.24 C ATOM 392 O TYR A 39 -5.515 5.555 -0.934 1.00 0.28 O ATOM 393 CB TYR A 39 -4.296 4.529 1.799 1.00 0.33 C ATOM 394 CG TYR A 39 -4.345 4.156 3.266 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.268 3.229 3.733 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.463 4.721 4.180 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.312 2.875 5.068 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.500 4.372 5.518 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.444 3.491 5.966 1.00 0.46 C ATOM 400 OH TYR A 39 -4.467 3.093 7.286 1.00 0.52 O ATOM 0 H TYR A 39 -6.973 4.603 1.148 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.949 6.543 2.085 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.580 3.663 1.201 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.270 4.780 1.529 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.963 2.777 3.041 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.737 5.444 3.840 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -6.012 2.128 5.411 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.784 4.795 6.207 1.00 0.57 H new ATOM 0 HH TYR A 39 -3.807 3.609 7.795 1.00 0.52 H new ATOM 410 N CYS A 40 -4.195 7.174 -0.135 1.00 0.22 N ATOM 411 CA CYS A 40 -3.881 7.720 -1.433 1.00 0.22 C ATOM 412 C CYS A 40 -2.440 7.423 -1.789 1.00 0.22 C ATOM 413 O CYS A 40 -1.523 7.897 -1.127 1.00 0.30 O ATOM 414 CB CYS A 40 -4.113 9.225 -1.431 1.00 0.30 C ATOM 415 SG CYS A 40 -3.779 10.019 -3.027 1.00 0.82 S ATOM 0 H CYS A 40 -3.754 7.664 0.643 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.531 7.258 -2.176 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.146 9.424 -1.146 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.479 9.680 -0.670 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.017 9.177 -3.989 1.00 0.82 H new ATOM 420 N CYS A 41 -2.238 6.641 -2.827 1.00 0.18 N ATOM 421 CA CYS A 41 -0.902 6.281 -3.239 1.00 0.21 C ATOM 422 C CYS A 41 -0.617 6.893 -4.586 1.00 0.22 C ATOM 423 O CYS A 41 -1.388 6.733 -5.529 1.00 0.24 O ATOM 424 CB CYS A 41 -0.752 4.761 -3.298 1.00 0.20 C ATOM 425 SG CYS A 41 -1.138 3.917 -1.729 1.00 0.24 S ATOM 0 H CYS A 41 -2.982 6.243 -3.400 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.185 6.662 -2.512 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.406 4.372 -4.079 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.270 4.518 -3.588 1.00 0.20 H new ATOM 430 N ASN A 42 0.485 7.618 -4.659 1.00 0.25 N ATOM 431 CA ASN A 42 0.914 8.250 -5.899 1.00 0.30 C ATOM 432 C ASN A 42 1.085 7.195 -6.982 1.00 0.26 C ATOM 433 O ASN A 42 1.023 7.481 -8.176 1.00 0.32 O ATOM 434 CB ASN A 42 2.221 9.001 -5.668 1.00 0.38 C ATOM 435 CG ASN A 42 2.063 10.143 -4.683 1.00 1.21 C ATOM 436 OD1 ASN A 42 0.991 10.739 -4.570 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.124 10.452 -3.955 1.00 1.79 N ATOM 0 H ASN A 42 1.106 7.786 -3.867 1.00 0.25 H new ATOM 0 HA ASN A 42 0.157 8.963 -6.226 1.00 0.30 H new ATOM 0 HB2 ASN A 42 2.976 8.307 -5.298 1.00 0.38 H new ATOM 0 HB3 ASN A 42 2.586 9.392 -6.618 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.071 11.207 -3.271 1.00 1.79 H new ATOM 0 HD22 ASN A 42 3.995 9.935 -4.077 1.00 1.79 H new ATOM 444 N LYS A 43 1.299 5.968 -6.527 1.00 0.22 N ATOM 445 CA LYS A 43 1.338 4.797 -7.377 1.00 0.20 C ATOM 446 C LYS A 43 1.259 3.568 -6.488 1.00 0.18 C ATOM 447 O LYS A 43 1.932 3.509 -5.464 1.00 0.27 O ATOM 448 CB LYS A 43 2.630 4.770 -8.198 1.00 0.26 C ATOM 449 CG LYS A 43 2.403 4.811 -9.703 1.00 0.80 C ATOM 450 CD LYS A 43 1.791 3.517 -10.216 1.00 1.17 C ATOM 451 CE LYS A 43 2.796 2.377 -10.193 1.00 1.79 C ATOM 452 NZ LYS A 43 2.178 1.088 -10.593 1.00 2.58 N ATOM 0 H LYS A 43 1.452 5.760 -5.540 1.00 0.22 H new ATOM 0 HA LYS A 43 0.500 4.817 -8.074 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.250 5.619 -7.910 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.189 3.868 -7.949 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.747 5.646 -9.949 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.352 4.990 -10.209 1.00 0.80 H new ATOM 0 HD2 LYS A 43 0.928 3.254 -9.605 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.429 3.663 -11.234 1.00 1.17 H new ATOM 0 HE2 LYS A 43 3.622 2.608 -10.865 1.00 1.79 H new ATOM 0 HE3 LYS A 43 3.216 2.283 -9.192 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 2.875 0.514 -11.109 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 1.867 0.574 -9.744 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 1.359 1.271 -11.206 1.00 2.58 H new ATOM 466 N THR A 44 0.407 2.618 -6.816 1.00 0.15 N ATOM 467 CA THR A 44 0.423 1.364 -6.089 1.00 0.16 C ATOM 468 C THR A 44 1.375 0.386 -6.741 1.00 0.21 C ATOM 469 O THR A 44 1.719 0.516 -7.916 1.00 0.37 O ATOM 470 CB THR A 44 -0.962 0.724 -5.980 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.578 0.663 -7.271 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.826 1.501 -5.004 1.00 0.21 C ATOM 0 H THR A 44 -0.288 2.685 -7.560 1.00 0.15 H new ATOM 0 HA THR A 44 0.760 1.598 -5.079 1.00 0.16 H new ATOM 0 HB THR A 44 -0.854 -0.293 -5.602 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.472 1.062 -7.226 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.809 1.034 -4.937 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.355 1.500 -4.021 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.935 2.528 -5.353 1.00 0.21 H new ATOM 480 N GLU A 45 1.787 -0.588 -5.971 1.00 0.14 N ATOM 481 CA GLU A 45 2.750 -1.563 -6.421 1.00 0.19 C ATOM 482 C GLU A 45 2.135 -2.949 -6.343 1.00 0.16 C ATOM 483 O GLU A 45 1.350 -3.240 -5.440 1.00 0.15 O ATOM 484 CB GLU A 45 4.007 -1.473 -5.563 1.00 0.27 C ATOM 485 CG GLU A 45 5.293 -1.252 -6.350 1.00 0.51 C ATOM 486 CD GLU A 45 5.579 -2.316 -7.398 1.00 0.56 C ATOM 487 OE1 GLU A 45 4.733 -2.540 -8.289 1.00 1.12 O ATOM 488 OE2 GLU A 45 6.676 -2.906 -7.356 1.00 1.07 O ATOM 0 H GLU A 45 1.465 -0.729 -5.013 1.00 0.14 H new ATOM 0 HA GLU A 45 3.027 -1.364 -7.456 1.00 0.19 H new ATOM 0 HB2 GLU A 45 3.887 -0.658 -4.850 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.103 -2.391 -4.984 1.00 0.27 H new ATOM 0 HG2 GLU A 45 5.242 -0.280 -6.841 1.00 0.51 H new ATOM 0 HG3 GLU A 45 6.129 -1.213 -5.652 1.00 0.51 H new ATOM 495 N ASP A 46 2.493 -3.792 -7.287 1.00 0.25 N ATOM 496 CA ASP A 46 1.897 -5.118 -7.394 1.00 0.27 C ATOM 497 C ASP A 46 2.512 -6.056 -6.372 1.00 0.28 C ATOM 498 O ASP A 46 3.640 -6.509 -6.546 1.00 0.34 O ATOM 499 CB ASP A 46 2.082 -5.682 -8.802 1.00 0.40 C ATOM 500 CG ASP A 46 1.495 -7.070 -8.942 1.00 1.08 C ATOM 501 OD1 ASP A 46 0.251 -7.200 -8.922 1.00 1.77 O ATOM 502 OD2 ASP A 46 2.269 -8.036 -9.073 1.00 1.40 O ATOM 0 H ASP A 46 3.196 -3.587 -7.997 1.00 0.25 H new ATOM 0 HA ASP A 46 0.829 -5.029 -7.195 1.00 0.27 H new ATOM 0 HB2 ASP A 46 1.610 -5.015 -9.524 1.00 0.40 H new ATOM 0 HB3 ASP A 46 3.145 -5.712 -9.043 1.00 0.40 H new ATOM 507 N SER A 47 1.757 -6.355 -5.318 1.00 0.28 N ATOM 508 CA SER A 47 2.275 -7.121 -4.183 1.00 0.37 C ATOM 509 C SER A 47 2.698 -8.547 -4.561 1.00 0.49 C ATOM 510 O SER A 47 3.245 -9.277 -3.735 1.00 0.68 O ATOM 511 CB SER A 47 1.235 -7.171 -3.065 1.00 0.48 C ATOM 512 OG SER A 47 0.038 -7.784 -3.502 1.00 0.92 O ATOM 0 H SER A 47 0.780 -6.078 -5.224 1.00 0.28 H new ATOM 0 HA SER A 47 3.171 -6.603 -3.841 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.638 -7.721 -2.215 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.022 -6.160 -2.718 1.00 0.48 H new ATOM 0 HG SER A 47 -0.432 -7.183 -4.117 1.00 0.92 H new ATOM 518 N LYS A 48 2.419 -8.954 -5.787 1.00 0.43 N ATOM 519 CA LYS A 48 2.864 -10.238 -6.277 1.00 0.54 C ATOM 520 C LYS A 48 4.309 -10.155 -6.735 1.00 0.67 C ATOM 521 O LYS A 48 5.121 -11.031 -6.449 1.00 0.90 O ATOM 522 CB LYS A 48 1.987 -10.698 -7.440 1.00 0.52 C ATOM 523 CG LYS A 48 0.556 -10.961 -7.055 1.00 0.55 C ATOM 524 CD LYS A 48 -0.210 -9.689 -6.742 1.00 1.39 C ATOM 525 CE LYS A 48 -1.675 -9.977 -6.450 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.843 -11.021 -5.406 1.00 2.77 N ATOM 0 H LYS A 48 1.883 -8.407 -6.461 1.00 0.43 H new ATOM 0 HA LYS A 48 2.786 -10.960 -5.464 1.00 0.54 H new ATOM 0 HB2 LYS A 48 2.009 -9.939 -8.222 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.412 -11.607 -7.866 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.057 -11.490 -7.867 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.533 -11.617 -6.185 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.242 -9.193 -5.883 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.134 -9.001 -7.584 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -2.167 -9.060 -6.127 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -2.170 -10.298 -7.366 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.233 -11.883 -5.837 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -0.920 -11.235 -4.977 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.494 -10.676 -4.672 1.00 2.77 H new ATOM 540 N HIS A 49 4.614 -9.083 -7.445 1.00 0.61 N ATOM 541 CA HIS A 49 5.921 -8.899 -8.055 1.00 0.79 C ATOM 542 C HIS A 49 6.434 -7.480 -7.842 1.00 0.60 C ATOM 543 O HIS A 49 6.596 -6.723 -8.802 1.00 0.62 O ATOM 544 CB HIS A 49 5.847 -9.176 -9.557 1.00 1.05 C ATOM 545 CG HIS A 49 5.707 -10.623 -9.928 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.758 -11.386 -10.393 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.628 -11.440 -9.925 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.332 -12.607 -10.655 1.00 2.33 C ATOM 549 NE2 HIS A 49 5.046 -12.665 -10.379 1.00 2.03 N ATOM 0 H HIS A 49 3.964 -8.316 -7.615 1.00 0.61 H new ATOM 0 HA HIS A 49 6.607 -9.600 -7.580 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.002 -8.627 -9.971 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.746 -8.781 -10.029 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.625 -11.177 -9.622 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.935 -13.420 -11.032 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.455 -13.489 -10.486 1.00 2.03 H new ATOM 558 N LEU A 50 6.667 -7.112 -6.590 1.00 0.50 N ATOM 559 CA LEU A 50 7.231 -5.814 -6.264 1.00 0.37 C ATOM 560 C LEU A 50 8.600 -5.628 -6.897 1.00 0.36 C ATOM 561 O LEU A 50 9.297 -6.595 -7.209 1.00 0.44 O ATOM 562 CB LEU A 50 7.387 -5.659 -4.753 1.00 0.40 C ATOM 563 CG LEU A 50 6.101 -5.597 -3.933 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.104 -4.661 -4.577 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.516 -6.975 -3.720 1.00 1.16 C ATOM 0 H LEU A 50 6.472 -7.700 -5.780 1.00 0.50 H new ATOM 0 HA LEU A 50 6.543 -5.064 -6.654 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.985 -6.493 -4.385 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.957 -4.750 -4.561 1.00 0.40 H new ATOM 0 HG LEU A 50 6.345 -5.199 -2.948 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.194 -4.630 -3.978 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.532 -3.660 -4.639 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.866 -5.016 -5.580 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.601 -6.895 -3.133 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.289 -7.427 -4.685 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.236 -7.597 -3.188 1.00 1.16 H new ATOM 577 N ASP A 51 8.972 -4.376 -7.088 1.00 0.36 N ATOM 578 CA ASP A 51 10.337 -4.026 -7.453 1.00 0.44 C ATOM 579 C ASP A 51 11.258 -4.414 -6.313 1.00 0.37 C ATOM 580 O ASP A 51 10.827 -4.437 -5.163 1.00 0.35 O ATOM 581 CB ASP A 51 10.441 -2.524 -7.695 1.00 0.59 C ATOM 582 CG ASP A 51 11.775 -2.117 -8.288 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.896 -2.099 -9.531 1.00 1.28 O ATOM 584 OD2 ASP A 51 12.712 -1.820 -7.518 1.00 1.81 O ATOM 0 H ASP A 51 8.344 -3.577 -6.996 1.00 0.36 H new ATOM 0 HA ASP A 51 10.620 -4.553 -8.364 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.640 -2.212 -8.365 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.291 -1.997 -6.753 1.00 0.59 H new ATOM 589 N LYS A 52 12.515 -4.713 -6.605 1.00 0.38 N ATOM 590 CA LYS A 52 13.451 -5.079 -5.549 1.00 0.36 C ATOM 591 C LYS A 52 13.654 -3.919 -4.587 1.00 0.30 C ATOM 592 O LYS A 52 13.914 -4.127 -3.407 1.00 0.30 O ATOM 593 CB LYS A 52 14.796 -5.524 -6.115 1.00 0.47 C ATOM 594 CG LYS A 52 14.731 -6.814 -6.922 1.00 1.21 C ATOM 595 CD LYS A 52 14.285 -8.006 -6.079 1.00 2.20 C ATOM 596 CE LYS A 52 15.276 -8.328 -4.969 1.00 2.80 C ATOM 597 NZ LYS A 52 16.610 -8.723 -5.498 1.00 3.23 N ATOM 0 H LYS A 52 12.907 -4.710 -7.547 1.00 0.38 H new ATOM 0 HA LYS A 52 13.016 -5.921 -5.010 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.193 -4.731 -6.748 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.499 -5.657 -5.293 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.041 -6.683 -7.756 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.712 -7.022 -7.350 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.309 -7.795 -5.642 1.00 2.20 H new ATOM 0 HD3 LYS A 52 14.165 -8.879 -6.721 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.388 -7.458 -4.321 1.00 2.80 H new ATOM 0 HE3 LYS A 52 14.879 -9.135 -4.353 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 17.189 -9.109 -4.725 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 16.491 -9.446 -6.236 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 17.083 -7.890 -5.903 1.00 3.23 H new ATOM 611 N GLY A 53 13.509 -2.700 -5.093 1.00 0.34 N ATOM 612 CA GLY A 53 13.624 -1.528 -4.249 1.00 0.31 C ATOM 613 C GLY A 53 12.489 -1.437 -3.253 1.00 0.27 C ATOM 614 O GLY A 53 12.689 -1.052 -2.104 1.00 0.25 O ATOM 0 H GLY A 53 13.314 -2.503 -6.075 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.574 -1.557 -3.715 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.634 -0.633 -4.870 1.00 0.31 H new ATOM 618 N THR A 54 11.296 -1.808 -3.695 1.00 0.27 N ATOM 619 CA THR A 54 10.130 -1.818 -2.827 1.00 0.25 C ATOM 620 C THR A 54 10.148 -3.058 -1.950 1.00 0.20 C ATOM 621 O THR A 54 9.857 -2.993 -0.753 1.00 0.17 O ATOM 622 CB THR A 54 8.823 -1.771 -3.642 1.00 0.29 C ATOM 623 OG1 THR A 54 8.849 -0.642 -4.527 1.00 0.36 O ATOM 624 CG2 THR A 54 7.608 -1.685 -2.726 1.00 0.25 C ATOM 0 H THR A 54 11.111 -2.107 -4.653 1.00 0.27 H new ATOM 0 HA THR A 54 10.169 -0.927 -2.200 1.00 0.25 H new ATOM 0 HB THR A 54 8.745 -2.690 -4.222 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.935 -0.322 -4.676 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.700 -1.653 -3.328 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.581 -2.558 -2.074 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.673 -0.782 -2.119 1.00 0.25 H new ATOM 632 N THR A 55 10.510 -4.180 -2.557 1.00 0.22 N ATOM 633 CA THR A 55 10.738 -5.419 -1.825 1.00 0.21 C ATOM 634 C THR A 55 11.717 -5.171 -0.681 1.00 0.19 C ATOM 635 O THR A 55 11.594 -5.747 0.403 1.00 0.19 O ATOM 636 CB THR A 55 11.309 -6.505 -2.759 1.00 0.26 C ATOM 637 OG1 THR A 55 10.393 -6.760 -3.831 1.00 0.30 O ATOM 638 CG2 THR A 55 11.587 -7.790 -2.000 1.00 0.29 C ATOM 0 H THR A 55 10.653 -4.258 -3.564 1.00 0.22 H new ATOM 0 HA THR A 55 9.784 -5.763 -1.425 1.00 0.21 H new ATOM 0 HB THR A 55 12.252 -6.140 -3.167 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.457 -6.041 -4.494 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.989 -8.537 -2.684 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.311 -7.596 -1.209 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.661 -8.161 -1.561 1.00 0.29 H new ATOM 646 N ALA A 56 12.681 -4.300 -0.946 1.00 0.19 N ATOM 647 CA ALA A 56 13.657 -3.890 0.047 1.00 0.20 C ATOM 648 C ALA A 56 12.987 -3.276 1.275 1.00 0.18 C ATOM 649 O ALA A 56 13.228 -3.722 2.391 1.00 0.20 O ATOM 650 CB ALA A 56 14.634 -2.904 -0.564 1.00 0.23 C ATOM 0 H ALA A 56 12.806 -3.859 -1.857 1.00 0.19 H new ATOM 0 HA ALA A 56 14.196 -4.779 0.374 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.363 -2.601 0.188 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.150 -3.374 -1.401 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.092 -2.027 -0.918 1.00 0.23 H new ATOM 656 N LEU A 57 12.142 -2.262 1.063 1.00 0.16 N ATOM 657 CA LEU A 57 11.458 -1.584 2.177 1.00 0.15 C ATOM 658 C LEU A 57 10.660 -2.585 2.980 1.00 0.14 C ATOM 659 O LEU A 57 10.693 -2.595 4.209 1.00 0.16 O ATOM 660 CB LEU A 57 10.490 -0.501 1.700 1.00 0.18 C ATOM 661 CG LEU A 57 11.081 0.688 0.945 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.596 0.744 1.076 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.669 0.620 -0.508 1.00 0.24 C ATOM 0 H LEU A 57 11.914 -1.893 0.140 1.00 0.16 H new ATOM 0 HA LEU A 57 12.239 -1.119 2.779 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.747 -0.973 1.057 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.959 -0.117 2.571 1.00 0.18 H new ATOM 0 HG LEU A 57 10.690 1.604 1.388 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.977 1.604 0.525 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.867 0.838 2.128 1.00 0.23 H new ATOM 0 HD13 LEU A 57 13.030 -0.169 0.669 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.091 1.469 -1.046 1.00 0.24 H new ATOM 0 HD22 LEU A 57 11.037 -0.307 -0.947 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.582 0.649 -0.580 1.00 0.24 H new ATOM 675 N LEU A 58 9.931 -3.415 2.259 1.00 0.12 N ATOM 676 CA LEU A 58 9.126 -4.451 2.871 1.00 0.13 C ATOM 677 C LEU A 58 10.009 -5.370 3.694 1.00 0.15 C ATOM 678 O LEU A 58 9.683 -5.705 4.830 1.00 0.18 O ATOM 679 CB LEU A 58 8.397 -5.241 1.792 1.00 0.15 C ATOM 680 CG LEU A 58 7.626 -4.387 0.783 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.008 -5.263 -0.285 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.546 -3.575 1.478 1.00 0.18 C ATOM 0 H LEU A 58 9.881 -3.390 1.241 1.00 0.12 H new ATOM 0 HA LEU A 58 8.388 -3.993 3.530 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.124 -5.849 1.253 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.701 -5.928 2.272 1.00 0.15 H new ATOM 0 HG LEU A 58 8.329 -3.699 0.314 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.463 -4.641 -0.995 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.794 -5.808 -0.808 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.321 -5.972 0.178 1.00 0.17 H new ATOM 0 HD21 LEU A 58 6.011 -2.976 0.742 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.847 -4.248 1.975 1.00 0.18 H new ATOM 0 HD23 LEU A 58 7.004 -2.918 2.217 1.00 0.18 H new ATOM 694 N GLY A 59 11.136 -5.756 3.115 1.00 0.16 N ATOM 695 CA GLY A 59 12.110 -6.555 3.826 1.00 0.21 C ATOM 696 C GLY A 59 12.646 -5.858 5.067 1.00 0.22 C ATOM 697 O GLY A 59 12.889 -6.503 6.085 1.00 0.26 O ATOM 0 H GLY A 59 11.394 -5.527 2.155 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.656 -7.503 4.114 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.939 -6.789 3.158 1.00 0.21 H new ATOM 701 N LEU A 60 12.816 -4.538 4.986 1.00 0.20 N ATOM 702 CA LEU A 60 13.297 -3.742 6.119 1.00 0.23 C ATOM 703 C LEU A 60 12.357 -3.882 7.302 1.00 0.22 C ATOM 704 O LEU A 60 12.779 -3.969 8.454 1.00 0.31 O ATOM 705 CB LEU A 60 13.397 -2.258 5.750 1.00 0.24 C ATOM 706 CG LEU A 60 14.250 -1.935 4.528 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.489 -0.440 4.425 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.558 -2.696 4.594 1.00 0.34 C ATOM 0 H LEU A 60 12.627 -3.994 4.144 1.00 0.20 H new ATOM 0 HA LEU A 60 14.287 -4.116 6.382 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.390 -1.877 5.578 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.801 -1.717 6.605 1.00 0.24 H new ATOM 0 HG LEU A 60 13.717 -2.248 3.630 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.099 -0.229 3.547 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.533 0.076 4.335 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.006 -0.092 5.319 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.161 -2.460 3.717 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.100 -2.410 5.495 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.355 -3.767 4.617 1.00 0.34 H new ATOM 720 N LEU A 61 11.078 -3.887 6.996 1.00 0.19 N ATOM 721 CA LEU A 61 10.035 -3.989 8.010 1.00 0.23 C ATOM 722 C LEU A 61 9.667 -5.447 8.265 1.00 0.27 C ATOM 723 O LEU A 61 8.842 -5.749 9.125 1.00 0.36 O ATOM 724 CB LEU A 61 8.814 -3.199 7.557 1.00 0.24 C ATOM 725 CG LEU A 61 9.082 -1.716 7.292 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.253 -1.235 6.122 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.779 -0.886 8.527 1.00 0.27 C ATOM 0 H LEU A 61 10.726 -3.821 6.041 1.00 0.19 H new ATOM 0 HA LEU A 61 10.407 -3.572 8.946 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.420 -3.653 6.647 1.00 0.24 H new ATOM 0 HB3 LEU A 61 8.038 -3.285 8.318 1.00 0.24 H new ATOM 0 HG LEU A 61 10.138 -1.596 7.048 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.453 -0.178 5.944 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.513 -1.808 5.232 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.195 -1.371 6.345 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.976 0.165 8.316 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.731 -1.011 8.801 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.411 -1.216 9.351 1.00 0.27 H new ATOM 739 N ASN A 62 10.286 -6.337 7.487 1.00 0.24 N ATOM 740 CA ASN A 62 10.112 -7.787 7.626 1.00 0.30 C ATOM 741 C ASN A 62 8.737 -8.228 7.143 1.00 0.28 C ATOM 742 O ASN A 62 8.176 -9.207 7.634 1.00 0.34 O ATOM 743 CB ASN A 62 10.344 -8.256 9.071 1.00 0.41 C ATOM 744 CG ASN A 62 11.815 -8.379 9.438 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.193 -9.236 10.237 1.00 1.89 O ATOM 746 ND2 ASN A 62 12.655 -7.529 8.866 1.00 1.87 N ATOM 0 H ASN A 62 10.926 -6.072 6.738 1.00 0.24 H new ATOM 0 HA ASN A 62 10.867 -8.256 6.996 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.864 -7.555 9.754 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.860 -9.222 9.214 1.00 0.41 H new ATOM 0 HD21 ASN A 62 13.651 -7.572 9.083 1.00 1.87 H new ATOM 0 HD22 ASN A 62 12.306 -6.832 8.208 1.00 1.87 H new ATOM 753 N ILE A 63 8.206 -7.507 6.170 1.00 0.23 N ATOM 754 CA ILE A 63 6.936 -7.858 5.562 1.00 0.24 C ATOM 755 C ILE A 63 7.131 -9.006 4.590 1.00 0.24 C ATOM 756 O ILE A 63 8.140 -9.069 3.887 1.00 0.23 O ATOM 757 CB ILE A 63 6.332 -6.646 4.830 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.099 -5.521 5.831 1.00 0.24 C ATOM 759 CG2 ILE A 63 5.030 -7.013 4.127 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.941 -4.173 5.183 1.00 0.22 C ATOM 0 H ILE A 63 8.640 -6.669 5.783 1.00 0.23 H new ATOM 0 HA ILE A 63 6.247 -8.165 6.348 1.00 0.24 H new ATOM 0 HB ILE A 63 7.033 -6.315 4.064 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.206 -5.743 6.415 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.936 -5.485 6.529 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.630 -6.135 3.620 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.220 -7.799 3.396 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.307 -7.368 4.862 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.778 -3.417 5.951 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.843 -3.931 4.621 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.087 -4.193 4.506 1.00 0.22 H new ATOM 772 N LYS A 64 6.174 -9.909 4.552 1.00 0.29 N ATOM 773 CA LYS A 64 6.279 -11.071 3.694 1.00 0.31 C ATOM 774 C LYS A 64 5.518 -10.834 2.398 1.00 0.29 C ATOM 775 O LYS A 64 4.301 -10.654 2.394 1.00 0.31 O ATOM 776 CB LYS A 64 5.783 -12.340 4.410 1.00 0.41 C ATOM 777 CG LYS A 64 4.409 -12.219 5.062 1.00 0.87 C ATOM 778 CD LYS A 64 4.486 -11.733 6.501 1.00 0.85 C ATOM 779 CE LYS A 64 3.120 -11.772 7.177 1.00 1.65 C ATOM 780 NZ LYS A 64 2.083 -11.030 6.406 1.00 2.22 N ATOM 0 H LYS A 64 5.317 -9.862 5.103 1.00 0.29 H new ATOM 0 HA LYS A 64 7.330 -11.228 3.452 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.756 -13.158 3.690 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.509 -12.614 5.176 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.795 -11.530 4.482 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.912 -13.189 5.036 1.00 0.87 H new ATOM 0 HD2 LYS A 64 5.187 -12.354 7.059 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.875 -10.715 6.522 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.807 -12.809 7.297 1.00 1.65 H new ATOM 0 HE3 LYS A 64 3.200 -11.345 8.177 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.450 -10.533 7.065 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 2.544 -10.339 5.781 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 1.530 -11.700 5.834 1.00 2.22 H new ATOM 794 N ILE A 65 6.256 -10.849 1.301 1.00 0.26 N ATOM 795 CA ILE A 65 5.716 -10.525 -0.012 1.00 0.25 C ATOM 796 C ILE A 65 4.819 -11.649 -0.521 1.00 0.29 C ATOM 797 O ILE A 65 3.763 -11.404 -1.104 1.00 0.27 O ATOM 798 CB ILE A 65 6.848 -10.258 -1.040 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.521 -8.899 -0.799 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.306 -10.302 -2.458 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.248 -8.767 0.526 1.00 0.24 C ATOM 0 H ILE A 65 7.248 -11.086 1.294 1.00 0.26 H new ATOM 0 HA ILE A 65 5.125 -9.616 0.097 1.00 0.25 H new ATOM 0 HB ILE A 65 7.592 -11.044 -0.909 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.231 -8.715 -1.605 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.762 -8.119 -0.858 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.115 -10.112 -3.163 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.877 -11.285 -2.653 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.536 -9.540 -2.577 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.689 -7.773 0.602 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.543 -8.914 1.344 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.035 -9.519 0.586 1.00 0.24 H new ATOM 813 N GLY A 66 5.235 -12.884 -0.264 1.00 0.38 N ATOM 814 CA GLY A 66 4.487 -14.038 -0.735 1.00 0.46 C ATOM 815 C GLY A 66 3.142 -14.191 -0.050 1.00 0.49 C ATOM 816 O GLY A 66 2.302 -14.976 -0.487 1.00 0.57 O ATOM 0 H GLY A 66 6.079 -13.108 0.263 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.333 -13.950 -1.811 1.00 0.46 H new ATOM 0 HA3 GLY A 66 5.078 -14.939 -0.570 1.00 0.46 H new ATOM 820 N ASP A 67 2.929 -13.431 1.015 1.00 0.47 N ATOM 821 CA ASP A 67 1.703 -13.525 1.797 1.00 0.52 C ATOM 822 C ASP A 67 0.863 -12.255 1.645 1.00 0.45 C ATOM 823 O ASP A 67 -0.186 -12.104 2.272 1.00 0.53 O ATOM 824 CB ASP A 67 2.057 -13.779 3.265 1.00 0.64 C ATOM 825 CG ASP A 67 0.850 -13.913 4.173 1.00 0.75 C ATOM 826 OD1 ASP A 67 0.053 -14.855 3.966 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.686 -13.081 5.092 1.00 0.85 O ATOM 0 H ASP A 67 3.594 -12.738 1.359 1.00 0.47 H new ATOM 0 HA ASP A 67 1.104 -14.358 1.428 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.653 -14.689 3.333 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.681 -12.961 3.625 1.00 0.64 H new ATOM 832 N LEU A 68 1.326 -11.341 0.801 1.00 0.36 N ATOM 833 CA LEU A 68 0.591 -10.113 0.532 1.00 0.32 C ATOM 834 C LEU A 68 -0.662 -10.405 -0.285 1.00 0.35 C ATOM 835 O LEU A 68 -0.799 -11.484 -0.864 1.00 0.46 O ATOM 836 CB LEU A 68 1.476 -9.107 -0.200 1.00 0.26 C ATOM 837 CG LEU A 68 2.652 -8.571 0.615 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.522 -7.661 -0.232 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.147 -7.834 1.842 1.00 0.35 C ATOM 0 H LEU A 68 2.206 -11.427 0.292 1.00 0.36 H new ATOM 0 HA LEU A 68 0.290 -9.681 1.486 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.864 -9.577 -1.104 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.859 -8.266 -0.517 1.00 0.26 H new ATOM 0 HG LEU A 68 3.260 -9.415 0.940 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.353 -7.291 0.368 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.910 -8.219 -1.084 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.929 -6.819 -0.589 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.995 -7.457 2.414 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.518 -6.999 1.532 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.565 -8.516 2.462 1.00 0.35 H new ATOM 851 N LYS A 69 -1.572 -9.442 -0.331 1.00 0.33 N ATOM 852 CA LYS A 69 -2.863 -9.655 -0.975 1.00 0.40 C ATOM 853 C LYS A 69 -2.975 -8.934 -2.319 1.00 0.35 C ATOM 854 O LYS A 69 -2.589 -9.479 -3.347 1.00 0.62 O ATOM 855 CB LYS A 69 -4.010 -9.236 -0.046 1.00 0.48 C ATOM 856 CG LYS A 69 -4.438 -10.315 0.943 1.00 0.69 C ATOM 857 CD LYS A 69 -3.319 -10.704 1.896 1.00 1.45 C ATOM 858 CE LYS A 69 -3.745 -11.821 2.836 1.00 1.54 C ATOM 859 NZ LYS A 69 -4.902 -11.428 3.683 1.00 2.01 N ATOM 0 H LYS A 69 -1.443 -8.512 0.067 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.940 -10.723 -1.177 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.707 -8.349 0.510 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.870 -8.953 -0.653 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.293 -9.959 1.517 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.767 -11.197 0.394 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.448 -11.022 1.324 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.017 -9.833 2.478 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.006 -12.705 2.254 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -2.906 -12.097 3.475 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -5.042 -12.137 4.431 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -4.716 -10.501 4.116 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -5.758 -11.371 3.096 1.00 2.01 H new ATOM 873 N ASP A 70 -3.487 -7.709 -2.306 1.00 0.22 N ATOM 874 CA ASP A 70 -3.816 -7.008 -3.548 1.00 0.18 C ATOM 875 C ASP A 70 -2.668 -6.152 -4.058 1.00 0.15 C ATOM 876 O ASP A 70 -1.912 -6.570 -4.935 1.00 0.21 O ATOM 877 CB ASP A 70 -5.063 -6.146 -3.355 1.00 0.23 C ATOM 878 CG ASP A 70 -6.336 -6.955 -3.436 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.789 -7.247 -4.562 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.888 -7.312 -2.372 1.00 1.07 O ATOM 0 H ASP A 70 -3.684 -7.180 -1.456 1.00 0.22 H new ATOM 0 HA ASP A 70 -4.009 -7.772 -4.301 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.012 -5.649 -2.386 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -5.083 -5.364 -4.114 1.00 0.23 H new ATOM 885 N LEU A 71 -2.568 -4.938 -3.539 1.00 0.14 N ATOM 886 CA LEU A 71 -1.475 -4.040 -3.887 1.00 0.13 C ATOM 887 C LEU A 71 -0.723 -3.594 -2.650 1.00 0.13 C ATOM 888 O LEU A 71 -1.183 -3.774 -1.519 1.00 0.15 O ATOM 889 CB LEU A 71 -1.977 -2.773 -4.590 1.00 0.12 C ATOM 890 CG LEU A 71 -2.427 -2.900 -6.047 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.656 -3.985 -6.771 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.927 -3.129 -6.133 1.00 0.12 C ATOM 0 H LEU A 71 -3.234 -4.549 -2.871 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.825 -4.604 -4.555 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.814 -2.379 -4.014 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.182 -2.029 -4.548 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.206 -1.958 -6.549 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.000 -4.049 -7.803 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.592 -3.747 -6.757 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.820 -4.941 -6.274 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.222 -3.216 -7.179 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.186 -4.047 -5.605 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.450 -2.289 -5.677 1.00 0.12 H new ATOM 904 N VAL A 72 0.434 -3.006 -2.896 1.00 0.14 N ATOM 905 CA VAL A 72 1.159 -2.255 -1.891 1.00 0.14 C ATOM 906 C VAL A 72 1.237 -0.820 -2.395 1.00 0.14 C ATOM 907 O VAL A 72 0.813 -0.544 -3.513 1.00 0.16 O ATOM 908 CB VAL A 72 2.581 -2.834 -1.579 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.706 -4.274 -2.050 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.711 -1.972 -2.137 1.00 0.21 C ATOM 0 H VAL A 72 0.898 -3.037 -3.804 1.00 0.14 H new ATOM 0 HA VAL A 72 0.631 -2.318 -0.940 1.00 0.14 H new ATOM 0 HB VAL A 72 2.687 -2.818 -0.494 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.704 -4.647 -1.819 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.962 -4.889 -1.543 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.541 -4.320 -3.127 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.671 -2.425 -1.889 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.613 -1.900 -3.220 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.657 -0.974 -1.701 1.00 0.21 H new ATOM 920 N GLY A 73 1.727 0.090 -1.591 1.00 0.15 N ATOM 921 CA GLY A 73 1.825 1.458 -2.023 1.00 0.18 C ATOM 922 C GLY A 73 3.068 2.114 -1.497 1.00 0.22 C ATOM 923 O GLY A 73 3.547 1.752 -0.426 1.00 0.37 O ATOM 0 H GLY A 73 2.061 -0.090 -0.644 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.825 1.497 -3.112 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.949 2.011 -1.684 1.00 0.18 H new ATOM 927 N LEU A 74 3.608 3.056 -2.245 1.00 0.15 N ATOM 928 CA LEU A 74 4.747 3.813 -1.765 1.00 0.15 C ATOM 929 C LEU A 74 4.346 5.259 -1.528 1.00 0.14 C ATOM 930 O LEU A 74 3.653 5.871 -2.345 1.00 0.16 O ATOM 931 CB LEU A 74 5.996 3.676 -2.686 1.00 0.20 C ATOM 932 CG LEU A 74 5.977 4.292 -4.107 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.768 3.847 -4.908 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.080 5.812 -4.071 1.00 0.29 C ATOM 0 H LEU A 74 3.281 3.313 -3.176 1.00 0.15 H new ATOM 0 HA LEU A 74 5.056 3.387 -0.810 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.841 4.112 -2.154 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.203 2.612 -2.796 1.00 0.20 H new ATOM 0 HG LEU A 74 6.863 3.914 -4.617 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.798 4.304 -5.897 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.778 2.762 -5.010 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.858 4.155 -4.394 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.063 6.202 -5.089 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.238 6.221 -3.512 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.012 6.102 -3.587 1.00 0.29 H new ATOM 946 N ASN A 75 4.740 5.764 -0.366 1.00 0.18 N ATOM 947 CA ASN A 75 4.482 7.146 0.034 1.00 0.20 C ATOM 948 C ASN A 75 2.986 7.462 -0.027 1.00 0.22 C ATOM 949 O ASN A 75 2.572 8.487 -0.570 1.00 0.28 O ATOM 950 CB ASN A 75 5.267 8.130 -0.844 1.00 0.25 C ATOM 951 CG ASN A 75 6.758 7.838 -0.894 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.413 8.067 -1.909 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.314 7.351 0.203 1.00 0.92 N ATOM 0 H ASN A 75 5.251 5.224 0.332 1.00 0.18 H new ATOM 0 HA ASN A 75 4.819 7.260 1.064 1.00 0.20 H new ATOM 0 HB2 ASN A 75 4.865 8.102 -1.857 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.115 9.142 -0.468 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.315 7.154 0.223 1.00 0.92 H new ATOM 0 HD22 ASN A 75 6.742 7.172 1.028 1.00 0.92 H new ATOM 960 N CYS A 76 2.184 6.572 0.537 1.00 0.24 N ATOM 961 CA CYS A 76 0.738 6.720 0.528 1.00 0.28 C ATOM 962 C CYS A 76 0.278 7.645 1.648 1.00 0.33 C ATOM 963 O CYS A 76 0.784 7.587 2.770 1.00 0.39 O ATOM 964 CB CYS A 76 0.065 5.356 0.666 1.00 0.33 C ATOM 965 SG CYS A 76 0.544 4.163 -0.621 1.00 1.12 S ATOM 0 H CYS A 76 2.515 5.732 1.011 1.00 0.24 H new ATOM 0 HA CYS A 76 0.449 7.164 -0.425 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.309 4.939 1.643 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -1.016 5.491 0.638 1.00 0.33 H new ATOM 970 N SER A 77 -0.678 8.492 1.329 1.00 0.35 N ATOM 971 CA SER A 77 -1.218 9.451 2.276 1.00 0.39 C ATOM 972 C SER A 77 -2.575 8.983 2.795 1.00 0.38 C ATOM 973 O SER A 77 -3.459 8.652 2.003 1.00 0.37 O ATOM 974 CB SER A 77 -1.364 10.810 1.600 1.00 0.43 C ATOM 975 OG SER A 77 -0.141 11.221 1.013 1.00 1.26 O ATOM 0 H SER A 77 -1.105 8.537 0.404 1.00 0.35 H new ATOM 0 HA SER A 77 -0.533 9.536 3.120 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.139 10.758 0.835 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.687 11.551 2.331 1.00 0.43 H new ATOM 0 HG SER A 77 -0.261 12.094 0.585 1.00 1.26 H new ATOM 981 N PRO A 78 -2.760 8.925 4.123 1.00 0.44 N ATOM 982 CA PRO A 78 -4.037 8.548 4.721 1.00 0.46 C ATOM 983 C PRO A 78 -5.064 9.672 4.652 1.00 0.47 C ATOM 984 O PRO A 78 -4.806 10.802 5.076 1.00 0.54 O ATOM 985 CB PRO A 78 -3.689 8.228 6.184 1.00 0.56 C ATOM 986 CG PRO A 78 -2.201 8.330 6.290 1.00 0.61 C ATOM 987 CD PRO A 78 -1.749 9.195 5.150 1.00 0.56 C ATOM 0 HA PRO A 78 -4.492 7.710 4.193 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -4.177 8.928 6.862 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -4.031 7.230 6.456 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.909 8.765 7.246 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.740 7.344 6.235 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.723 10.249 5.426 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.747 8.930 4.812 1.00 0.56 H new ATOM 995 N LEU A 79 -6.220 9.351 4.102 1.00 0.44 N ATOM 996 CA LEU A 79 -7.305 10.301 3.947 1.00 0.49 C ATOM 997 C LEU A 79 -8.321 10.102 5.065 1.00 0.57 C ATOM 998 O LEU A 79 -9.271 9.329 4.925 1.00 0.60 O ATOM 999 CB LEU A 79 -7.967 10.075 2.587 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.988 9.807 1.441 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.719 9.288 0.221 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.204 11.062 1.098 1.00 0.86 C ATOM 0 H LEU A 79 -6.434 8.418 3.748 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.921 11.320 4.000 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.653 9.232 2.667 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.566 10.951 2.339 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.284 9.042 1.770 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -7.004 9.104 -0.581 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.230 8.358 0.471 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.450 10.027 -0.107 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.515 10.848 0.281 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.893 11.850 0.794 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.641 11.389 1.972 1.00 0.86 H new ATOM 1143 N ALA A 91 -4.442 11.619 -6.347 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.548 10.597 -6.866 1.00 0.45 C ATOM 1145 C ALA A 91 -4.320 9.288 -6.969 1.00 0.39 C ATOM 1146 O ALA A 91 -5.553 9.305 -7.013 1.00 0.47 O ATOM 1147 CB ALA A 91 -2.321 10.450 -5.979 1.00 0.45 C ATOM 0 HA ALA A 91 -3.191 10.884 -7.855 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.667 9.680 -6.387 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.785 11.398 -5.940 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.631 10.167 -4.973 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.634 8.156 -6.995 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.319 6.894 -7.104 1.00 0.26 C ATOM 1155 C GLN A 92 -4.850 6.487 -5.732 1.00 0.22 C ATOM 1156 O GLN A 92 -4.095 6.289 -4.779 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.388 5.852 -7.728 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.482 4.480 -7.111 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.952 3.395 -8.022 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.434 2.265 -7.997 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.955 3.726 -8.830 1.00 0.78 N ATOM 0 H GLN A 92 -2.617 8.093 -6.942 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.180 6.977 -7.767 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.612 5.774 -8.792 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.360 6.205 -7.644 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.924 4.468 -6.175 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.522 4.267 -6.865 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.584 4.676 -8.819 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.559 3.031 -9.463 1.00 0.78 H new ATOM 1170 N THR A 93 -6.162 6.406 -5.631 1.00 0.18 N ATOM 1171 CA THR A 93 -6.816 6.219 -4.360 1.00 0.17 C ATOM 1172 C THR A 93 -7.208 4.763 -4.174 1.00 0.17 C ATOM 1173 O THR A 93 -7.910 4.179 -5.001 1.00 0.21 O ATOM 1174 CB THR A 93 -8.056 7.119 -4.263 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.818 8.329 -5.000 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.356 7.470 -2.816 1.00 0.29 C ATOM 0 H THR A 93 -6.798 6.468 -6.426 1.00 0.18 H new ATOM 0 HA THR A 93 -6.120 6.495 -3.568 1.00 0.17 H new ATOM 0 HB THR A 93 -8.910 6.583 -4.677 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.607 8.907 -4.943 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.239 8.108 -2.772 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.540 6.556 -2.251 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.505 7.998 -2.386 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.732 4.181 -3.092 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.974 2.780 -2.803 1.00 0.16 C ATOM 1186 C VAL A 94 -7.383 2.574 -1.349 1.00 0.19 C ATOM 1187 O VAL A 94 -7.187 3.439 -0.498 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.728 1.917 -3.094 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.512 1.754 -4.590 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.496 2.524 -2.442 1.00 0.18 C ATOM 0 H VAL A 94 -6.169 4.662 -2.391 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.788 2.467 -3.456 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.897 0.928 -2.668 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.627 1.142 -4.765 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.382 1.269 -5.033 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.371 2.734 -5.046 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.627 1.903 -2.657 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.332 3.527 -2.837 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.645 2.579 -1.364 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.949 1.419 -1.078 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.327 1.048 0.271 1.00 0.24 C ATOM 1202 C CYS A 95 -7.370 -0.023 0.756 1.00 0.20 C ATOM 1203 O CYS A 95 -7.323 -1.116 0.198 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.771 0.544 0.321 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.376 0.200 2.007 1.00 0.71 S ATOM 0 H CYS A 95 -8.160 0.712 -1.782 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.269 1.922 0.919 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.421 1.286 -0.143 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.849 -0.365 -0.275 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.605 -0.219 1.950 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.593 0.307 1.768 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.530 -0.568 2.234 1.00 0.21 C ATOM 1212 C CYS A 96 -5.828 -1.048 3.639 1.00 0.22 C ATOM 1213 O CYS A 96 -6.463 -0.342 4.426 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.207 0.187 2.184 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.917 1.013 0.588 1.00 0.61 S ATOM 0 H CYS A 96 -6.677 1.180 2.288 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.463 -1.444 1.589 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.190 0.931 2.980 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.391 -0.508 2.380 1.00 0.27 H new ATOM 1220 N THR A 97 -5.386 -2.259 3.944 1.00 0.20 N ATOM 1221 CA THR A 97 -5.712 -2.882 5.214 1.00 0.24 C ATOM 1222 C THR A 97 -4.828 -2.329 6.327 1.00 0.25 C ATOM 1223 O THR A 97 -5.266 -2.181 7.467 1.00 0.32 O ATOM 1224 CB THR A 97 -5.587 -4.425 5.138 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.998 -5.027 6.373 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.160 -4.853 4.816 1.00 0.28 C ATOM 0 H THR A 97 -4.802 -2.827 3.330 1.00 0.20 H new ATOM 0 HA THR A 97 -6.751 -2.643 5.442 1.00 0.24 H new ATOM 0 HB THR A 97 -6.241 -4.764 4.335 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.914 -6.001 6.306 1.00 0.38 H new ATOM 0 HG21 THR A 97 -4.108 -5.941 4.770 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.863 -4.435 3.854 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.487 -4.490 5.593 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.594 -1.985 5.979 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.633 -1.471 6.949 1.00 0.24 C ATOM 1236 C ASN A 98 -1.619 -0.575 6.262 1.00 0.21 C ATOM 1237 O ASN A 98 -1.485 -0.607 5.037 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.894 -2.611 7.669 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.759 -3.354 8.672 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.341 -4.394 8.360 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.863 -2.816 9.877 1.00 0.63 N ATOM 0 H ASN A 98 -3.233 -2.053 5.027 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.191 -0.898 7.689 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.522 -3.318 6.927 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -1.024 -2.202 8.183 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.442 -3.264 10.587 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.364 -1.953 10.095 1.00 0.63 H new ATOM 1248 N THR A 99 -0.911 0.217 7.052 1.00 0.23 N ATOM 1249 CA THR A 99 0.123 1.091 6.531 1.00 0.23 C ATOM 1250 C THR A 99 1.359 1.025 7.416 1.00 0.22 C ATOM 1251 O THR A 99 1.257 0.892 8.640 1.00 0.26 O ATOM 1252 CB THR A 99 -0.370 2.554 6.420 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.640 3.379 5.828 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.763 3.118 7.780 1.00 0.42 C ATOM 0 H THR A 99 -1.037 0.271 8.063 1.00 0.23 H new ATOM 0 HA THR A 99 0.376 0.746 5.528 1.00 0.23 H new ATOM 0 HB THR A 99 -1.255 2.553 5.784 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.654 3.234 4.859 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.104 4.147 7.663 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.566 2.516 8.205 1.00 0.42 H new ATOM 0 HG23 THR A 99 0.099 3.095 8.446 1.00 0.42 H new ATOM 1262 N TYR A 100 2.526 1.090 6.800 1.00 0.24 N ATOM 1263 CA TYR A 100 3.772 1.074 7.548 1.00 0.29 C ATOM 1264 C TYR A 100 4.646 2.226 7.092 1.00 0.26 C ATOM 1265 O TYR A 100 4.511 2.699 5.960 1.00 0.25 O ATOM 1266 CB TYR A 100 4.515 -0.258 7.370 1.00 0.41 C ATOM 1267 CG TYR A 100 3.677 -1.477 7.683 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.573 -1.954 8.985 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.993 -2.150 6.682 1.00 0.58 C ATOM 1270 CE1 TYR A 100 2.812 -3.069 9.276 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.230 -3.266 6.967 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.129 -3.713 8.258 1.00 0.47 C ATOM 1273 OH TYR A 100 1.390 -4.836 8.548 1.00 0.62 O ATOM 0 H TYR A 100 2.638 1.154 5.788 1.00 0.24 H new ATOM 0 HA TYR A 100 3.541 1.184 8.608 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.871 -0.329 6.342 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.395 -0.260 8.013 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.096 -1.445 9.781 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.058 -1.796 5.664 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.750 -3.436 10.290 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.714 -3.785 6.173 1.00 0.61 H new ATOM 0 HH TYR A 100 0.970 -5.172 7.729 1.00 0.62 H new ATOM 1283 N GLN A 101 5.521 2.694 7.977 1.00 0.28 N ATOM 1284 CA GLN A 101 6.432 3.785 7.647 1.00 0.28 C ATOM 1285 C GLN A 101 5.663 5.066 7.331 1.00 0.30 C ATOM 1286 O GLN A 101 6.096 5.876 6.513 1.00 0.34 O ATOM 1287 CB GLN A 101 7.304 3.389 6.457 1.00 0.25 C ATOM 1288 CG GLN A 101 8.466 2.493 6.821 1.00 0.27 C ATOM 1289 CD GLN A 101 9.602 3.275 7.431 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.679 3.456 8.644 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.490 3.751 6.578 1.00 0.67 N ATOM 0 H GLN A 101 5.618 2.335 8.927 1.00 0.28 H new ATOM 0 HA GLN A 101 7.066 3.976 8.512 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.684 2.882 5.718 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.689 4.293 5.984 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.131 1.730 7.523 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.819 1.974 5.930 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.383 3.574 5.579 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.283 4.295 6.918 1.00 0.67 H new ATOM 1300 N HIS A 102 4.502 5.218 7.968 1.00 0.35 N ATOM 1301 CA HIS A 102 3.640 6.391 7.788 1.00 0.40 C ATOM 1302 C HIS A 102 3.075 6.486 6.371 1.00 0.34 C ATOM 1303 O HIS A 102 2.371 7.442 6.047 1.00 0.38 O ATOM 1304 CB HIS A 102 4.375 7.692 8.136 1.00 0.49 C ATOM 1305 CG HIS A 102 4.630 7.871 9.598 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.858 8.682 10.405 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.583 7.348 10.401 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.324 8.645 11.637 1.00 2.12 C ATOM 1309 NE2 HIS A 102 5.370 7.842 11.661 1.00 2.09 N ATOM 0 H HIS A 102 4.130 4.532 8.625 1.00 0.35 H new ATOM 0 HA HIS A 102 2.807 6.259 8.478 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.327 7.713 7.606 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.790 8.537 7.773 1.00 0.49 H new ATOM 0 HD2 HIS A 102 6.367 6.667 10.104 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.919 9.181 12.483 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.930 7.624 12.485 1.00 2.09 H new ATOM 1318 N GLY A 103 3.380 5.509 5.528 1.00 0.28 N ATOM 1319 CA GLY A 103 2.839 5.506 4.189 1.00 0.25 C ATOM 1320 C GLY A 103 3.856 5.101 3.145 1.00 0.22 C ATOM 1321 O GLY A 103 3.481 4.767 2.025 1.00 0.22 O ATOM 0 H GLY A 103 3.990 4.722 5.749 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.991 4.823 4.147 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.460 6.500 3.953 1.00 0.25 H new ATOM 1325 N LEU A 104 5.142 5.138 3.504 1.00 0.22 N ATOM 1326 CA LEU A 104 6.218 4.764 2.576 1.00 0.22 C ATOM 1327 C LEU A 104 5.926 3.413 1.928 1.00 0.19 C ATOM 1328 O LEU A 104 6.216 3.204 0.755 1.00 0.21 O ATOM 1329 CB LEU A 104 7.576 4.705 3.285 1.00 0.26 C ATOM 1330 CG LEU A 104 7.954 5.929 4.129 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.399 5.838 4.573 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.726 7.219 3.375 1.00 0.34 C ATOM 0 H LEU A 104 5.465 5.422 4.429 1.00 0.22 H new ATOM 0 HA LEU A 104 6.262 5.534 1.806 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.587 3.827 3.931 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.350 4.556 2.532 1.00 0.26 H new ATOM 0 HG LEU A 104 7.307 5.934 5.007 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.652 6.714 5.171 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.540 4.938 5.171 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.047 5.797 3.697 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.005 8.063 4.006 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.335 7.224 2.471 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.673 7.301 3.104 1.00 0.34 H new ATOM 1344 N VAL A 105 5.367 2.506 2.715 1.00 0.19 N ATOM 1345 CA VAL A 105 4.854 1.235 2.218 1.00 0.19 C ATOM 1346 C VAL A 105 3.438 1.026 2.737 1.00 0.20 C ATOM 1347 O VAL A 105 3.089 1.485 3.828 1.00 0.41 O ATOM 1348 CB VAL A 105 5.734 0.053 2.649 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.021 0.020 1.843 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.036 0.144 4.128 1.00 0.69 C ATOM 0 H VAL A 105 5.255 2.630 3.721 1.00 0.19 H new ATOM 0 HA VAL A 105 4.860 1.275 1.129 1.00 0.19 H new ATOM 0 HB VAL A 105 5.191 -0.873 2.458 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.630 -0.825 2.164 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.785 -0.085 0.784 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.573 0.946 2.001 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.661 -0.699 4.424 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.562 1.076 4.335 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.103 0.120 4.692 1.00 0.69 H new ATOM 1360 N ASN A 106 2.631 0.340 1.959 1.00 0.22 N ATOM 1361 CA ASN A 106 1.226 0.175 2.278 1.00 0.24 C ATOM 1362 C ASN A 106 0.785 -1.216 1.844 1.00 0.23 C ATOM 1363 O ASN A 106 1.351 -1.762 0.906 1.00 0.29 O ATOM 1364 CB ASN A 106 0.435 1.266 1.555 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.684 1.841 2.392 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.660 1.772 3.615 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.649 2.457 1.739 1.00 0.88 N ATOM 0 H ASN A 106 2.924 -0.116 1.095 1.00 0.22 H new ATOM 0 HA ASN A 106 1.049 0.270 3.349 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.114 2.068 1.267 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.018 0.855 0.635 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.412 2.898 2.253 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.633 2.493 0.720 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.191 -1.808 2.526 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.565 -3.194 2.234 1.00 0.21 C ATOM 1376 C VAL A 107 -2.063 -3.380 2.055 1.00 0.20 C ATOM 1377 O VAL A 107 -2.873 -2.654 2.637 1.00 0.21 O ATOM 1378 CB VAL A 107 -0.088 -4.170 3.328 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.419 -4.359 3.269 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.511 -3.688 4.707 1.00 0.27 C ATOM 0 H VAL A 107 -0.729 -1.364 3.270 1.00 0.20 H new ATOM 0 HA VAL A 107 -0.064 -3.421 1.293 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.560 -5.135 3.143 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.730 -5.052 4.051 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.697 -4.762 2.295 1.00 0.30 H new ATOM 0 HG13 VAL A 107 1.912 -3.399 3.418 1.00 0.30 H new ATOM 0 HG21 VAL A 107 -0.163 -4.393 5.462 1.00 0.27 H new ATOM 0 HG22 VAL A 107 -0.076 -2.707 4.899 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.598 -3.618 4.750 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.410 -4.382 1.249 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.797 -4.744 1.034 1.00 0.20 C ATOM 1392 C GLY A 108 -4.589 -3.617 0.425 1.00 0.15 C ATOM 1393 O GLY A 108 -5.656 -3.266 0.919 1.00 0.16 O ATOM 0 H GLY A 108 -1.741 -4.956 0.735 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.847 -5.615 0.381 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.248 -5.031 1.984 1.00 0.20 H new ATOM 1397 N CYS A 109 -4.070 -3.052 -0.648 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.691 -1.896 -1.266 1.00 0.13 C ATOM 1399 C CYS A 109 -5.555 -2.300 -2.450 1.00 0.13 C ATOM 1400 O CYS A 109 -5.099 -3.003 -3.344 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.619 -0.912 -1.729 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.619 -0.211 -0.377 1.00 0.43 S ATOM 0 H CYS A 109 -3.220 -3.375 -1.110 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.329 -1.421 -0.521 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.957 -1.417 -2.432 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -4.099 -0.097 -2.272 1.00 0.16 H new ATOM 1407 N THR A 110 -6.810 -1.874 -2.438 1.00 0.16 N ATOM 1408 CA THR A 110 -7.703 -2.084 -3.567 1.00 0.19 C ATOM 1409 C THR A 110 -8.172 -0.744 -4.134 1.00 0.20 C ATOM 1410 O THR A 110 -8.483 0.172 -3.380 1.00 0.21 O ATOM 1411 CB THR A 110 -8.925 -2.924 -3.165 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.513 -2.399 -1.966 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.535 -4.377 -2.956 1.00 0.30 C ATOM 0 H THR A 110 -7.234 -1.378 -1.654 1.00 0.16 H new ATOM 0 HA THR A 110 -7.144 -2.626 -4.330 1.00 0.19 H new ATOM 0 HB THR A 110 -9.655 -2.874 -3.973 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.292 -2.940 -1.719 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.416 -4.953 -2.672 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.121 -4.779 -3.881 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.788 -4.443 -2.165 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.220 -0.611 -5.471 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.560 0.653 -6.146 1.00 0.25 C ATOM 1423 C PRO A 111 -10.014 1.071 -5.928 1.00 0.28 C ATOM 1424 O PRO A 111 -10.939 0.436 -6.435 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.298 0.338 -7.627 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.452 -0.886 -7.614 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.951 -1.673 -6.449 1.00 0.32 C ATOM 0 HA PRO A 111 -7.977 1.490 -5.761 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.230 0.168 -8.166 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -7.789 1.165 -8.123 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.551 -1.447 -8.543 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.397 -0.638 -7.502 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.848 -2.243 -6.693 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -7.209 -2.385 -6.087 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.202 2.143 -5.171 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.536 2.639 -4.858 1.00 0.36 C ATOM 1437 C ILE A 112 -11.947 3.755 -5.816 1.00 0.52 C ATOM 1438 O ILE A 112 -11.219 4.730 -6.009 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.633 3.132 -3.391 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.948 3.876 -3.154 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.456 4.024 -3.034 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -13.175 4.262 -1.710 1.00 0.59 C ATOM 0 H ILE A 112 -9.444 2.688 -4.760 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.225 1.803 -4.981 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.607 2.254 -2.745 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -12.962 4.776 -3.768 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.775 3.250 -3.488 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.551 4.355 -2.000 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.527 3.466 -3.153 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.444 4.892 -3.693 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -14.127 4.786 -1.619 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -13.194 3.364 -1.092 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.368 4.915 -1.377 1.00 0.59 H new