USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 470 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 24 MET CE :methyl 156:sc= -0.132 (180deg=-0.912) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.64 K(o=1.6,f=-8!) USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0.933 (180deg=0.921) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.295 K(o=-0.3,f=-2.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -167:sc= 0 (180deg=-0.151) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.02 (180deg=-0.274) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.792 K(o=0.79,f=-3.7!) USER MOD Single : A 46 SER OG : rot -46:sc= 1.33 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0154 K(o=0.015,f=-3.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.42! USER MOD Single : A 60 ASN : amide:sc= -2.14! C(o=-2.1!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -10.223 5.481 -0.764 1.00 0.00 N ATOM 41 CA LYS A 2 -10.209 4.267 0.033 1.00 0.00 C ATOM 42 C LYS A 2 -9.096 3.346 -0.467 1.00 0.00 C ATOM 43 O LYS A 2 -8.995 3.080 -1.664 1.00 0.00 O ATOM 44 CB LYS A 2 -11.565 3.560 -0.025 1.00 0.00 C ATOM 45 CG LYS A 2 -12.092 3.328 -1.434 1.00 0.00 C ATOM 46 CD LYS A 2 -13.482 2.710 -1.409 1.00 0.00 C ATOM 47 CE LYS A 2 -14.035 2.532 -2.815 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.433 2.022 -2.804 1.00 0.00 N ATOM 0 HA LYS A 2 -10.018 4.527 1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.482 2.599 0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.294 4.151 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.122 4.274 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.410 2.673 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.443 1.744 -0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.153 3.344 -0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.001 3.486 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.401 1.840 -3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.771 1.915 -3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.462 1.099 -2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.044 2.695 -2.298 1.00 0.00 H new ATOM 61 N CYS A 3 -8.288 2.882 0.474 1.00 0.00 N ATOM 62 CA CYS A 3 -7.275 1.885 0.167 1.00 0.00 C ATOM 63 C CYS A 3 -7.505 0.672 1.069 1.00 0.00 C ATOM 64 O CYS A 3 -8.253 0.751 2.043 1.00 0.00 O ATOM 65 CB CYS A 3 -5.861 2.450 0.320 1.00 0.00 C ATOM 66 SG CYS A 3 -5.498 3.905 -0.728 1.00 0.00 S ATOM 0 H CYS A 3 -8.313 3.178 1.450 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.364 1.582 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.705 2.724 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.143 1.663 0.086 1.00 0.00 H new ATOM 71 N ASN A 4 -6.850 -0.423 0.714 1.00 0.00 N ATOM 72 CA ASN A 4 -7.072 -1.684 1.400 1.00 0.00 C ATOM 73 C ASN A 4 -5.968 -1.895 2.440 1.00 0.00 C ATOM 74 O ASN A 4 -4.811 -1.553 2.200 1.00 0.00 O ATOM 75 CB ASN A 4 -7.133 -2.850 0.431 1.00 0.00 C ATOM 76 CG ASN A 4 -8.372 -2.864 -0.421 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.442 -2.408 -0.004 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.252 -3.459 -1.581 1.00 0.00 N ATOM 0 H ASN A 4 -6.165 -0.463 -0.041 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.039 -1.640 1.901 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.257 -2.818 -0.217 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.079 -3.782 0.994 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.066 -3.563 -2.187 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.345 -3.818 -1.879 1.00 0.00 H new ATOM 85 N LYS A 5 -6.365 -2.459 3.571 1.00 0.00 N ATOM 86 CA LYS A 5 -5.413 -2.795 4.614 1.00 0.00 C ATOM 87 C LYS A 5 -4.902 -4.221 4.391 1.00 0.00 C ATOM 88 O LYS A 5 -5.285 -4.877 3.424 1.00 0.00 O ATOM 89 CB LYS A 5 -6.049 -2.657 5.999 1.00 0.00 C ATOM 90 CG LYS A 5 -6.529 -1.251 6.333 1.00 0.00 C ATOM 91 CD LYS A 5 -5.432 -0.223 6.102 1.00 0.00 C ATOM 92 CE LYS A 5 -4.325 -0.349 7.139 1.00 0.00 C ATOM 93 NZ LYS A 5 -3.216 0.611 6.888 1.00 0.00 N ATOM 0 H LYS A 5 -7.334 -2.692 3.787 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.574 -2.101 4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.894 -3.342 6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.324 -2.969 6.751 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.396 -1.005 5.720 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.853 -1.213 7.373 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.014 -0.353 5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.857 0.780 6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.737 -0.175 8.133 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.933 -1.366 7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.515 0.540 7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.761 0.386 5.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.595 1.579 6.855 1.00 0.00 H new ATOM 106 N LEU A 6 -4.045 -4.656 5.303 1.00 0.00 N ATOM 107 CA LEU A 6 -3.509 -6.006 5.241 1.00 0.00 C ATOM 108 C LEU A 6 -4.660 -6.999 5.063 1.00 0.00 C ATOM 109 O LEU A 6 -4.545 -7.956 4.300 1.00 0.00 O ATOM 110 CB LEU A 6 -2.700 -6.323 6.506 1.00 0.00 C ATOM 111 CG LEU A 6 -2.080 -7.725 6.549 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.186 -7.939 5.335 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.288 -7.891 7.838 1.00 0.00 C ATOM 0 H LEU A 6 -3.709 -4.099 6.088 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.835 -6.089 4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.902 -5.587 6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.350 -6.203 7.373 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.872 -8.474 6.525 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.751 -8.937 5.375 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.778 -7.837 4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.389 -7.195 5.335 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.847 -8.888 7.869 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.496 -7.143 7.878 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.952 -7.762 8.692 1.00 0.00 H new ATOM 125 N VAL A 7 -5.743 -6.735 5.779 1.00 0.00 N ATOM 126 CA VAL A 7 -6.965 -7.501 5.599 1.00 0.00 C ATOM 127 C VAL A 7 -7.635 -7.079 4.289 1.00 0.00 C ATOM 128 O VAL A 7 -7.999 -5.916 4.121 1.00 0.00 O ATOM 129 CB VAL A 7 -7.945 -7.306 6.771 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.235 -8.071 6.519 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.307 -7.753 8.078 1.00 0.00 C ATOM 0 H VAL A 7 -5.800 -6.001 6.485 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.700 -8.558 5.566 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.183 -6.245 6.849 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.916 -7.922 7.357 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.701 -7.707 5.603 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.014 -9.133 6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.013 -7.608 8.896 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.041 -8.808 8.011 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.409 -7.163 8.265 1.00 0.00 H new ATOM 141 N PRO A 8 -7.781 -8.073 3.372 1.00 0.00 N ATOM 142 CA PRO A 8 -8.137 -7.775 1.996 1.00 0.00 C ATOM 143 C PRO A 8 -9.638 -7.512 1.861 1.00 0.00 C ATOM 144 O PRO A 8 -10.120 -7.175 0.781 1.00 0.00 O ATOM 145 CB PRO A 8 -7.694 -9.020 1.220 1.00 0.00 C ATOM 146 CG PRO A 8 -7.726 -10.117 2.227 1.00 0.00 C ATOM 147 CD PRO A 8 -7.308 -9.479 3.526 1.00 0.00 C ATOM 0 HA PRO A 8 -7.659 -6.871 1.619 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.364 -9.227 0.386 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.695 -8.893 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.723 -10.550 2.305 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.049 -10.925 1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.769 -9.969 4.384 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.229 -9.529 3.672 1.00 0.00 H new ATOM 155 N ILE A 9 -10.337 -7.679 2.974 1.00 0.00 N ATOM 156 CA ILE A 9 -11.773 -7.461 2.997 1.00 0.00 C ATOM 157 C ILE A 9 -12.089 -6.249 3.876 1.00 0.00 C ATOM 158 O ILE A 9 -13.211 -6.104 4.358 1.00 0.00 O ATOM 159 CB ILE A 9 -12.533 -8.695 3.518 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.086 -9.033 4.943 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.318 -9.883 2.593 1.00 0.00 C ATOM 162 CD1 ILE A 9 -12.971 -10.043 5.637 1.00 0.00 C ATOM 0 H ILE A 9 -9.935 -7.963 3.867 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.102 -7.279 1.974 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.598 -8.464 3.536 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.067 -9.418 4.912 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.064 -8.117 5.534 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.862 -10.746 2.977 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.683 -9.638 1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.255 -10.118 2.543 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.591 -10.231 6.641 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.987 -9.653 5.701 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.974 -10.974 5.070 1.00 0.00 H new ATOM 174 N ALA A 10 -11.080 -5.410 4.056 1.00 0.00 N ATOM 175 CA ALA A 10 -11.242 -4.206 4.853 1.00 0.00 C ATOM 176 C ALA A 10 -10.453 -3.065 4.208 1.00 0.00 C ATOM 177 O ALA A 10 -9.272 -3.219 3.898 1.00 0.00 O ATOM 178 CB ALA A 10 -10.799 -4.481 6.291 1.00 0.00 C ATOM 0 H ALA A 10 -10.147 -5.540 3.664 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.289 -3.906 4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.921 -3.577 6.888 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.409 -5.280 6.713 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.751 -4.782 6.298 1.00 0.00 H new ATOM 184 N TYR A 11 -11.137 -1.945 4.026 1.00 0.00 N ATOM 185 CA TYR A 11 -10.481 -0.735 3.560 1.00 0.00 C ATOM 186 C TYR A 11 -10.581 0.379 4.605 1.00 0.00 C ATOM 187 O TYR A 11 -11.503 0.390 5.419 1.00 0.00 O ATOM 188 CB TYR A 11 -11.090 -0.275 2.234 1.00 0.00 C ATOM 189 CG TYR A 11 -12.558 0.078 2.324 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.964 1.377 2.593 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.534 -0.889 2.137 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.303 1.706 2.676 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.877 -0.573 2.217 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.257 0.726 2.487 1.00 0.00 C ATOM 195 OH TYR A 11 -16.593 1.047 2.568 1.00 0.00 O ATOM 0 H TYR A 11 -12.139 -1.850 4.193 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.426 -0.961 3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.539 0.594 1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.961 -1.064 1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.219 2.145 2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.240 -1.906 1.925 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.601 2.722 2.887 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.625 -1.338 2.069 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.132 0.244 2.409 1.00 0.00 H new ATOM 205 N LYS A 12 -9.619 1.289 4.547 1.00 0.00 N ATOM 206 CA LYS A 12 -9.640 2.456 5.413 1.00 0.00 C ATOM 207 C LYS A 12 -9.606 3.722 4.555 1.00 0.00 C ATOM 208 O LYS A 12 -9.095 3.705 3.436 1.00 0.00 O ATOM 209 CB LYS A 12 -8.463 2.432 6.389 1.00 0.00 C ATOM 210 CG LYS A 12 -8.561 1.357 7.465 1.00 0.00 C ATOM 211 CD LYS A 12 -7.495 1.546 8.533 1.00 0.00 C ATOM 212 CE LYS A 12 -7.671 0.555 9.674 1.00 0.00 C ATOM 213 NZ LYS A 12 -6.685 0.781 10.766 1.00 0.00 N ATOM 0 H LYS A 12 -8.821 1.242 3.914 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.557 2.446 6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.542 2.282 5.825 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.387 3.406 6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.549 1.388 7.925 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.452 0.373 7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.507 1.421 8.089 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.543 2.563 8.922 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.681 0.639 10.075 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.563 -0.460 9.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.840 0.085 11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.721 0.676 10.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.805 1.741 11.149 1.00 0.00 H new ATOM 226 N THR A 13 -10.156 4.791 5.113 1.00 0.00 N ATOM 227 CA THR A 13 -10.221 6.056 4.402 1.00 0.00 C ATOM 228 C THR A 13 -8.849 6.731 4.388 1.00 0.00 C ATOM 229 O THR A 13 -8.163 6.775 5.410 1.00 0.00 O ATOM 230 CB THR A 13 -11.253 7.008 5.033 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.536 6.371 5.069 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.353 8.296 4.229 1.00 0.00 C ATOM 0 H THR A 13 -10.561 4.807 6.049 1.00 0.00 H new ATOM 0 HA THR A 13 -10.533 5.839 3.380 1.00 0.00 H new ATOM 0 HB THR A 13 -10.931 7.248 6.046 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.191 6.978 5.473 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.087 8.957 4.690 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.381 8.790 4.211 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.662 8.065 3.209 1.00 0.00 H new ATOM 240 N CYS A 14 -8.488 7.244 3.222 1.00 0.00 N ATOM 241 CA CYS A 14 -7.182 7.857 3.042 1.00 0.00 C ATOM 242 C CYS A 14 -7.165 9.181 3.808 1.00 0.00 C ATOM 243 O CYS A 14 -8.185 9.864 3.896 1.00 0.00 O ATOM 244 CB CYS A 14 -6.843 8.048 1.563 1.00 0.00 C ATOM 245 SG CYS A 14 -6.557 6.497 0.635 1.00 0.00 S ATOM 0 H CYS A 14 -9.078 7.248 2.390 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.410 7.198 3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.656 8.596 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.951 8.670 1.486 1.00 0.00 H new ATOM 250 N PRO A 15 -5.966 9.513 4.358 1.00 0.00 N ATOM 251 CA PRO A 15 -5.763 10.807 4.988 1.00 0.00 C ATOM 252 C PRO A 15 -5.741 11.927 3.946 1.00 0.00 C ATOM 253 O PRO A 15 -5.466 11.683 2.772 1.00 0.00 O ATOM 254 CB PRO A 15 -4.420 10.660 5.712 1.00 0.00 C ATOM 255 CG PRO A 15 -3.654 9.688 4.881 1.00 0.00 C ATOM 256 CD PRO A 15 -4.676 8.708 4.369 1.00 0.00 C ATOM 0 HA PRO A 15 -6.565 11.079 5.674 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.901 11.616 5.785 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.555 10.293 6.729 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.144 10.190 4.059 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.888 9.185 5.471 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.421 8.345 3.373 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.754 7.834 5.016 1.00 0.00 H new ATOM 264 N GLU A 16 -6.037 13.131 4.413 1.00 0.00 N ATOM 265 CA GLU A 16 -6.092 14.284 3.530 1.00 0.00 C ATOM 266 C GLU A 16 -4.753 14.467 2.813 1.00 0.00 C ATOM 267 O GLU A 16 -3.695 14.429 3.443 1.00 0.00 O ATOM 268 CB GLU A 16 -6.456 15.546 4.315 1.00 0.00 C ATOM 269 CG GLU A 16 -6.562 16.805 3.466 1.00 0.00 C ATOM 270 CD GLU A 16 -6.949 17.995 4.300 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.139 17.832 5.481 1.00 0.00 O ATOM 272 OE2 GLU A 16 -6.944 19.086 3.780 1.00 0.00 O ATOM 0 H GLU A 16 -6.241 13.333 5.392 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.866 14.111 2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.407 15.383 4.821 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.706 15.707 5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.608 16.997 2.975 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.301 16.654 2.679 1.00 0.00 H new ATOM 280 N GLY A 17 -4.839 14.661 1.506 1.00 0.00 N ATOM 281 CA GLY A 17 -3.654 14.944 0.711 1.00 0.00 C ATOM 282 C GLY A 17 -3.126 13.672 0.046 1.00 0.00 C ATOM 283 O GLY A 17 -2.366 13.741 -0.918 1.00 0.00 O ATOM 0 H GLY A 17 -5.710 14.628 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.891 15.686 -0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.880 15.375 1.346 1.00 0.00 H new ATOM 287 N LYS A 18 -3.546 12.539 0.590 1.00 0.00 N ATOM 288 CA LYS A 18 -3.185 11.255 0.017 1.00 0.00 C ATOM 289 C LYS A 18 -4.245 10.843 -1.008 1.00 0.00 C ATOM 290 O LYS A 18 -5.402 11.246 -0.906 1.00 0.00 O ATOM 291 CB LYS A 18 -3.043 10.191 1.107 1.00 0.00 C ATOM 292 CG LYS A 18 -1.831 10.376 2.012 1.00 0.00 C ATOM 293 CD LYS A 18 -1.809 11.765 2.631 1.00 0.00 C ATOM 294 CE LYS A 18 -0.638 11.926 3.589 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.598 13.283 4.197 1.00 0.00 N ATOM 0 H LYS A 18 -4.133 12.485 1.422 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.220 11.346 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.944 10.194 1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.983 9.210 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.846 9.624 2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.918 10.217 1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.743 12.515 1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.744 11.943 3.163 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.709 11.177 4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.295 11.740 3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.214 13.350 4.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.504 13.997 3.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.477 13.452 4.727 1.00 0.00 H new ATOM 308 N ASN A 19 -3.811 10.044 -1.973 1.00 0.00 N ATOM 309 CA ASN A 19 -4.620 9.787 -3.152 1.00 0.00 C ATOM 310 C ASN A 19 -4.267 8.411 -3.716 1.00 0.00 C ATOM 311 O ASN A 19 -5.117 7.735 -4.297 1.00 0.00 O ATOM 312 CB ASN A 19 -4.444 10.865 -4.204 1.00 0.00 C ATOM 313 CG ASN A 19 -5.276 10.649 -5.439 1.00 0.00 C ATOM 314 OD1 ASN A 19 -5.058 9.699 -6.199 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.173 11.569 -5.683 1.00 0.00 N ATOM 0 H ASN A 19 -2.910 9.567 -1.962 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.670 9.802 -2.860 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.701 11.830 -3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.393 10.914 -4.489 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.732 11.523 -6.535 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.313 12.333 -5.022 1.00 0.00 H new ATOM 322 N LEU A 20 -3.009 8.033 -3.528 1.00 0.00 N ATOM 323 CA LEU A 20 -2.518 6.774 -4.060 1.00 0.00 C ATOM 324 C LEU A 20 -2.696 5.677 -3.010 1.00 0.00 C ATOM 325 O LEU A 20 -2.738 5.958 -1.814 1.00 0.00 O ATOM 326 CB LEU A 20 -1.048 6.902 -4.478 1.00 0.00 C ATOM 327 CG LEU A 20 -0.724 8.116 -5.358 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.741 8.084 -5.772 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.629 8.117 -6.580 1.00 0.00 C ATOM 0 H LEU A 20 -2.316 8.578 -3.014 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.092 6.509 -4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.434 6.951 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.759 5.998 -5.013 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.900 9.031 -4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.962 8.950 -6.396 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.371 8.108 -4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.941 7.171 -6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.397 8.980 -7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.469 7.203 -7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.670 8.169 -6.262 1.00 0.00 H new ATOM 341 N CYS A 21 -2.796 4.447 -3.495 1.00 0.00 N ATOM 342 CA CYS A 21 -2.805 3.293 -2.613 1.00 0.00 C ATOM 343 C CYS A 21 -1.487 2.540 -2.790 1.00 0.00 C ATOM 344 O CYS A 21 -1.061 2.281 -3.916 1.00 0.00 O ATOM 345 CB CYS A 21 -4.016 2.393 -2.873 1.00 0.00 C ATOM 346 SG CYS A 21 -5.639 3.197 -2.614 1.00 0.00 S ATOM 0 H CYS A 21 -2.871 4.225 -4.488 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.895 3.624 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.966 2.029 -3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.950 1.522 -2.222 1.00 0.00 H new ATOM 351 N TYR A 22 -0.873 2.211 -1.663 1.00 0.00 N ATOM 352 CA TYR A 22 0.423 1.553 -1.681 1.00 0.00 C ATOM 353 C TYR A 22 0.367 0.209 -0.952 1.00 0.00 C ATOM 354 O TYR A 22 -0.438 0.027 -0.040 1.00 0.00 O ATOM 355 CB TYR A 22 1.485 2.457 -1.050 1.00 0.00 C ATOM 356 CG TYR A 22 1.467 2.460 0.463 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.176 1.514 1.187 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.740 3.412 1.163 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.162 1.512 2.568 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.719 3.421 2.544 1.00 0.00 C ATOM 361 CZ TYR A 22 1.432 2.468 3.243 1.00 0.00 C ATOM 362 OH TYR A 22 1.416 2.473 4.619 1.00 0.00 O ATOM 0 H TYR A 22 -1.249 2.388 -0.731 1.00 0.00 H new ATOM 0 HA TYR A 22 0.693 1.363 -2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.470 2.137 -1.391 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.339 3.476 -1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.750 0.765 0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.181 4.159 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.719 0.767 3.116 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.148 4.169 3.074 1.00 0.00 H new ATOM 0 HH TYR A 22 0.856 3.211 4.937 1.00 0.00 H new ATOM 372 N LYS A 23 1.234 -0.697 -1.379 1.00 0.00 N ATOM 373 CA LYS A 23 1.425 -1.945 -0.662 1.00 0.00 C ATOM 374 C LYS A 23 2.925 -2.212 -0.507 1.00 0.00 C ATOM 375 O LYS A 23 3.716 -1.851 -1.377 1.00 0.00 O ATOM 376 CB LYS A 23 0.740 -3.102 -1.389 1.00 0.00 C ATOM 377 CG LYS A 23 1.225 -3.326 -2.814 1.00 0.00 C ATOM 378 CD LYS A 23 0.596 -4.569 -3.426 1.00 0.00 C ATOM 379 CE LYS A 23 -0.917 -4.559 -3.264 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.554 -5.734 -3.920 1.00 0.00 N ATOM 0 H LYS A 23 1.812 -0.591 -2.213 1.00 0.00 H new ATOM 0 HA LYS A 23 0.970 -1.863 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.896 -4.017 -0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.334 -2.917 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.982 -2.456 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.310 -3.426 -2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.850 -4.624 -4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.009 -5.459 -2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.168 -4.555 -2.203 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.322 -3.641 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.584 -5.690 -3.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.336 -5.725 -4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.187 -6.610 -3.495 1.00 0.00 H new ATOM 393 N MET A 24 3.268 -2.845 0.606 1.00 0.00 N ATOM 394 CA MET A 24 4.665 -3.088 0.927 1.00 0.00 C ATOM 395 C MET A 24 4.991 -4.581 0.850 1.00 0.00 C ATOM 396 O MET A 24 4.203 -5.416 1.288 1.00 0.00 O ATOM 397 CB MET A 24 4.987 -2.541 2.316 1.00 0.00 C ATOM 398 CG MET A 24 4.867 -1.030 2.441 1.00 0.00 C ATOM 399 SD MET A 24 5.159 -0.446 4.123 1.00 0.00 S ATOM 400 CE MET A 24 6.819 -1.054 4.408 1.00 0.00 C ATOM 0 H MET A 24 2.604 -3.196 1.296 1.00 0.00 H new ATOM 0 HA MET A 24 5.282 -2.570 0.193 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.319 -3.007 3.040 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.002 -2.836 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.580 -0.556 1.767 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.872 -0.721 2.121 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.301 -0.450 5.177 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.775 -2.092 4.737 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.394 -0.990 3.484 1.00 0.00 H new ATOM 410 N PHE A 25 6.156 -4.870 0.286 1.00 0.00 N ATOM 411 CA PHE A 25 6.650 -6.237 0.247 1.00 0.00 C ATOM 412 C PHE A 25 7.932 -6.382 1.068 1.00 0.00 C ATOM 413 O PHE A 25 8.546 -5.387 1.445 1.00 0.00 O ATOM 414 CB PHE A 25 6.893 -6.673 -1.199 1.00 0.00 C ATOM 415 CG PHE A 25 5.651 -6.687 -2.044 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.198 -5.527 -2.655 1.00 0.00 C ATOM 417 CD2 PHE A 25 4.933 -7.859 -2.231 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.056 -5.537 -3.433 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.792 -7.873 -3.009 1.00 0.00 C ATOM 420 CZ PHE A 25 3.353 -6.711 -3.609 1.00 0.00 C ATOM 0 H PHE A 25 6.771 -4.181 -0.147 1.00 0.00 H new ATOM 0 HA PHE A 25 5.891 -6.884 0.687 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.623 -6.003 -1.653 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.333 -7.670 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.744 -4.605 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.270 -8.772 -1.762 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.714 -4.627 -3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.244 -8.793 -3.148 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.460 -6.720 -4.216 1.00 0.00 H new ATOM 430 N MET A 26 8.299 -7.629 1.319 1.00 0.00 N ATOM 431 CA MET A 26 9.643 -7.937 1.775 1.00 0.00 C ATOM 432 C MET A 26 10.374 -8.826 0.766 1.00 0.00 C ATOM 433 O MET A 26 9.775 -9.719 0.173 1.00 0.00 O ATOM 434 CB MET A 26 9.590 -8.614 3.143 1.00 0.00 C ATOM 435 CG MET A 26 9.004 -7.750 4.251 1.00 0.00 C ATOM 436 SD MET A 26 8.953 -8.599 5.841 1.00 0.00 S ATOM 437 CE MET A 26 8.220 -7.335 6.876 1.00 0.00 C ATOM 0 H MET A 26 7.688 -8.439 1.215 1.00 0.00 H new ATOM 0 HA MET A 26 10.198 -7.003 1.864 1.00 0.00 H new ATOM 0 HB2 MET A 26 9.000 -9.527 3.060 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.599 -8.912 3.427 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.596 -6.840 4.348 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.995 -7.446 3.974 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.332 -7.613 7.924 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.721 -6.383 6.698 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.161 -7.238 6.637 1.00 0.00 H new ATOM 447 N MET A 27 11.659 -8.546 0.603 1.00 0.00 N ATOM 448 CA MET A 27 12.438 -9.189 -0.442 1.00 0.00 C ATOM 449 C MET A 27 12.207 -10.702 -0.445 1.00 0.00 C ATOM 450 O MET A 27 12.259 -11.338 -1.498 1.00 0.00 O ATOM 451 CB MET A 27 13.922 -8.876 -0.257 1.00 0.00 C ATOM 452 CG MET A 27 14.322 -7.464 -0.659 1.00 0.00 C ATOM 453 SD MET A 27 13.984 -7.112 -2.396 1.00 0.00 S ATOM 454 CE MET A 27 15.175 -8.185 -3.196 1.00 0.00 C ATOM 0 H MET A 27 12.180 -7.883 1.177 1.00 0.00 H new ATOM 0 HA MET A 27 12.111 -8.797 -1.405 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.186 -9.031 0.789 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.506 -9.586 -0.842 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.786 -6.748 -0.036 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.385 -7.323 -0.464 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.268 -7.907 -4.246 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.144 -8.082 -2.707 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.839 -9.219 -3.123 1.00 0.00 H new ATOM 464 N SER A 28 11.957 -11.234 0.741 1.00 0.00 N ATOM 465 CA SER A 28 11.576 -12.629 0.871 1.00 0.00 C ATOM 466 C SER A 28 10.220 -12.867 0.204 1.00 0.00 C ATOM 467 O SER A 28 10.134 -13.556 -0.811 1.00 0.00 O ATOM 468 CB SER A 28 11.537 -13.032 2.332 1.00 0.00 C ATOM 469 OG SER A 28 11.176 -14.376 2.499 1.00 0.00 O ATOM 0 H SER A 28 12.011 -10.723 1.622 1.00 0.00 H new ATOM 0 HA SER A 28 12.320 -13.247 0.369 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.516 -12.862 2.781 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.828 -12.398 2.864 1.00 0.00 H new ATOM 0 HG SER A 28 11.164 -14.595 3.454 1.00 0.00 H new ATOM 475 N ASP A 29 9.192 -12.281 0.803 1.00 0.00 N ATOM 476 CA ASP A 29 7.832 -12.515 0.350 1.00 0.00 C ATOM 477 C ASP A 29 7.448 -11.445 -0.674 1.00 0.00 C ATOM 478 O ASP A 29 6.799 -10.457 -0.333 1.00 0.00 O ATOM 479 CB ASP A 29 6.856 -12.510 1.528 1.00 0.00 C ATOM 480 CG ASP A 29 5.428 -12.896 1.164 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.199 -13.250 0.032 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.614 -12.985 2.052 1.00 0.00 O ATOM 0 H ASP A 29 9.275 -11.646 1.597 1.00 0.00 H new ATOM 0 HA ASP A 29 7.778 -13.497 -0.119 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.222 -13.198 2.290 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.848 -11.515 1.973 1.00 0.00 H new ATOM 488 N LEU A 30 7.869 -11.677 -1.910 1.00 0.00 N ATOM 489 CA LEU A 30 7.494 -10.798 -3.005 1.00 0.00 C ATOM 490 C LEU A 30 6.065 -11.125 -3.448 1.00 0.00 C ATOM 491 O LEU A 30 5.415 -10.316 -4.109 1.00 0.00 O ATOM 492 CB LEU A 30 8.478 -10.941 -4.172 1.00 0.00 C ATOM 493 CG LEU A 30 9.699 -10.013 -4.114 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.789 -9.355 -2.744 1.00 0.00 C ATOM 495 CD2 LEU A 30 10.958 -10.811 -4.413 1.00 0.00 C ATOM 0 H LEU A 30 8.465 -12.460 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 30 7.532 -9.762 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.827 -11.973 -4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.943 -10.753 -5.103 1.00 0.00 H new ATOM 0 HG LEU A 30 9.596 -9.228 -4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.658 -8.698 -2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.887 -8.772 -2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.886 -10.123 -1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.825 -10.152 -4.372 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.070 -11.604 -3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.883 -11.250 -5.408 1.00 0.00 H new ATOM 507 N THR A 31 5.619 -12.313 -3.067 1.00 0.00 N ATOM 508 CA THR A 31 4.350 -12.827 -3.555 1.00 0.00 C ATOM 509 C THR A 31 3.186 -12.081 -2.901 1.00 0.00 C ATOM 510 O THR A 31 2.239 -11.681 -3.577 1.00 0.00 O ATOM 511 CB THR A 31 4.209 -14.337 -3.285 1.00 0.00 C ATOM 512 OG1 THR A 31 5.271 -15.043 -3.937 1.00 0.00 O ATOM 513 CG2 THR A 31 2.872 -14.848 -3.800 1.00 0.00 C ATOM 0 H THR A 31 6.113 -12.934 -2.426 1.00 0.00 H new ATOM 0 HA THR A 31 4.327 -12.668 -4.633 1.00 0.00 H new ATOM 0 HB THR A 31 4.260 -14.505 -2.209 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.181 -16.003 -3.763 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.790 -15.916 -3.601 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.062 -14.321 -3.295 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.805 -14.673 -4.874 1.00 0.00 H new ATOM 521 N ILE A 32 3.292 -11.917 -1.589 1.00 0.00 N ATOM 522 CA ILE A 32 2.208 -11.332 -0.818 1.00 0.00 C ATOM 523 C ILE A 32 2.743 -10.141 -0.020 1.00 0.00 C ATOM 524 O ILE A 32 3.698 -10.277 0.741 1.00 0.00 O ATOM 525 CB ILE A 32 1.568 -12.355 0.139 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.887 -13.474 -0.653 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.570 -11.668 1.059 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.262 -13.001 -1.514 1.00 0.00 C ATOM 0 H ILE A 32 4.112 -12.179 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 32 1.435 -11.004 -1.514 1.00 0.00 H new ATOM 0 HB ILE A 32 2.354 -12.796 0.752 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.628 -13.960 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.520 -14.228 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.126 -12.404 1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.081 -10.905 1.646 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.214 -11.202 0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.693 -13.850 -2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.024 -12.542 -0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.101 -12.270 -2.236 1.00 0.00 H new ATOM 540 N PRO A 33 2.082 -8.970 -0.225 1.00 0.00 N ATOM 541 CA PRO A 33 2.464 -7.760 0.487 1.00 0.00 C ATOM 542 C PRO A 33 2.051 -7.837 1.959 1.00 0.00 C ATOM 543 O PRO A 33 1.171 -8.616 2.320 1.00 0.00 O ATOM 544 CB PRO A 33 1.735 -6.642 -0.265 1.00 0.00 C ATOM 545 CG PRO A 33 0.525 -7.302 -0.832 1.00 0.00 C ATOM 546 CD PRO A 33 0.960 -8.701 -1.180 1.00 0.00 C ATOM 0 HA PRO A 33 3.542 -7.597 0.507 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.465 -5.824 0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.361 -6.218 -1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.292 -7.312 -0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.165 -6.772 -1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.147 -9.416 -1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.290 -8.772 -2.216 1.00 0.00 H new ATOM 554 N VAL A 34 2.706 -7.017 2.766 1.00 0.00 N ATOM 555 CA VAL A 34 2.702 -7.223 4.205 1.00 0.00 C ATOM 556 C VAL A 34 1.987 -6.052 4.880 1.00 0.00 C ATOM 557 O VAL A 34 1.517 -6.175 6.010 1.00 0.00 O ATOM 558 CB VAL A 34 4.129 -7.358 4.769 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.856 -8.519 4.108 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.904 -6.064 4.573 1.00 0.00 C ATOM 0 H VAL A 34 3.243 -6.209 2.452 1.00 0.00 H new ATOM 0 HA VAL A 34 2.177 -8.155 4.412 1.00 0.00 H new ATOM 0 HB VAL A 34 4.059 -7.559 5.838 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.862 -8.599 4.519 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.312 -9.444 4.297 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.915 -8.347 3.033 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.910 -6.178 4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.964 -5.834 3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.394 -5.252 5.092 1.00 0.00 H new ATOM 570 N LYS A 35 1.924 -4.942 4.160 1.00 0.00 N ATOM 571 CA LYS A 35 1.202 -3.776 4.641 1.00 0.00 C ATOM 572 C LYS A 35 0.611 -3.020 3.449 1.00 0.00 C ATOM 573 O LYS A 35 1.211 -2.982 2.374 1.00 0.00 O ATOM 574 CB LYS A 35 2.119 -2.865 5.459 1.00 0.00 C ATOM 575 CG LYS A 35 2.452 -3.393 6.849 1.00 0.00 C ATOM 576 CD LYS A 35 2.963 -2.283 7.754 1.00 0.00 C ATOM 577 CE LYS A 35 1.823 -1.415 8.267 1.00 0.00 C ATOM 578 NZ LYS A 35 2.279 -0.455 9.308 1.00 0.00 N ATOM 0 H LYS A 35 2.362 -4.825 3.246 1.00 0.00 H new ATOM 0 HA LYS A 35 0.394 -4.103 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.048 -2.715 4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.646 -1.888 5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.564 -3.846 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.205 -4.178 6.772 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.499 -2.717 8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.675 -1.665 7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.383 -0.866 7.435 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.040 -2.051 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.472 0.117 9.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.676 -0.979 10.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.008 0.170 8.909 1.00 0.00 H new ATOM 591 N ARG A 36 -0.555 -2.437 3.679 1.00 0.00 N ATOM 592 CA ARG A 36 -1.211 -1.644 2.653 1.00 0.00 C ATOM 593 C ARG A 36 -1.922 -0.444 3.284 1.00 0.00 C ATOM 594 O ARG A 36 -2.443 -0.540 4.395 1.00 0.00 O ATOM 595 CB ARG A 36 -2.152 -2.475 1.795 1.00 0.00 C ATOM 596 CG ARG A 36 -1.490 -3.612 1.035 1.00 0.00 C ATOM 597 CD ARG A 36 -1.580 -4.933 1.708 1.00 0.00 C ATOM 598 NE ARG A 36 -2.933 -5.445 1.853 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.555 -6.231 0.954 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.966 -6.570 -0.172 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.784 -6.636 1.222 1.00 0.00 N ATOM 0 H ARG A 36 -1.063 -2.498 4.561 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.442 -1.269 1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.931 -2.890 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.644 -1.817 1.079 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.947 -3.688 0.048 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.439 -3.367 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.990 -5.655 1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.127 -4.855 2.696 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.448 -5.191 2.696 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.024 -6.237 -0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.452 -7.166 -0.842 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.236 -6.352 2.091 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.280 -7.232 0.560 1.00 0.00 H new ATOM 614 N GLY A 37 -1.920 0.659 2.549 1.00 0.00 N ATOM 615 CA GLY A 37 -2.507 1.890 3.047 1.00 0.00 C ATOM 616 C GLY A 37 -2.537 2.964 1.956 1.00 0.00 C ATOM 617 O GLY A 37 -2.381 2.657 0.775 1.00 0.00 O ATOM 0 H GLY A 37 -1.521 0.725 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.520 1.697 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.934 2.250 3.902 1.00 0.00 H new ATOM 621 N CYS A 38 -2.742 4.198 2.390 1.00 0.00 N ATOM 622 CA CYS A 38 -2.801 5.317 1.465 1.00 0.00 C ATOM 623 C CYS A 38 -1.481 6.086 1.556 1.00 0.00 C ATOM 624 O CYS A 38 -0.800 6.038 2.580 1.00 0.00 O ATOM 625 CB CYS A 38 -3.967 6.150 1.993 1.00 0.00 C ATOM 626 SG CYS A 38 -5.570 5.313 1.946 1.00 0.00 S ATOM 0 H CYS A 38 -2.869 4.448 3.371 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.941 5.038 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.753 6.440 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.034 7.069 1.410 1.00 0.00 H new ATOM 631 N ILE A 39 -1.161 6.779 0.475 1.00 0.00 N ATOM 632 CA ILE A 39 -0.079 7.749 0.499 1.00 0.00 C ATOM 633 C ILE A 39 -0.250 8.727 -0.664 1.00 0.00 C ATOM 634 O ILE A 39 -0.968 8.440 -1.622 1.00 0.00 O ATOM 635 CB ILE A 39 1.301 7.073 0.413 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.405 8.065 0.789 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.534 6.517 -0.983 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.685 7.406 1.253 1.00 0.00 C ATOM 0 H ILE A 39 -1.632 6.689 -0.425 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.125 8.282 1.449 1.00 0.00 H new ATOM 0 HB ILE A 39 1.327 6.245 1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.623 8.695 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.038 8.721 1.578 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.514 6.042 -1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.764 5.781 -1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.491 7.328 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.419 8.172 1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.482 6.798 2.135 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.077 6.772 0.458 1.00 0.00 H new ATOM 650 N ASP A 40 0.421 9.863 -0.547 1.00 0.00 N ATOM 651 CA ASP A 40 0.343 10.891 -1.570 1.00 0.00 C ATOM 652 C ASP A 40 1.436 10.651 -2.613 1.00 0.00 C ATOM 653 O ASP A 40 1.167 10.656 -3.814 1.00 0.00 O ATOM 654 CB ASP A 40 0.477 12.285 -0.955 1.00 0.00 C ATOM 655 CG ASP A 40 1.692 12.461 -0.054 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.325 11.479 0.256 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.072 13.582 0.186 1.00 0.00 O ATOM 0 H ASP A 40 1.023 10.094 0.243 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.632 10.838 -2.054 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.526 13.020 -1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.422 12.502 -0.379 1.00 0.00 H new ATOM 663 N VAL A 41 2.647 10.445 -2.117 1.00 0.00 N ATOM 664 CA VAL A 41 3.787 10.233 -2.993 1.00 0.00 C ATOM 665 C VAL A 41 4.318 8.810 -2.796 1.00 0.00 C ATOM 666 O VAL A 41 4.594 8.397 -1.672 1.00 0.00 O ATOM 667 CB VAL A 41 4.914 11.249 -2.726 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.092 10.995 -3.656 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.400 12.671 -2.895 1.00 0.00 C ATOM 0 H VAL A 41 2.864 10.420 -1.121 1.00 0.00 H new ATOM 0 HA VAL A 41 3.453 10.374 -4.021 1.00 0.00 H new ATOM 0 HB VAL A 41 5.253 11.125 -1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.879 11.722 -3.454 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.476 9.989 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.766 11.093 -4.691 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.209 13.376 -2.703 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.034 12.807 -3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.588 12.850 -2.191 1.00 0.00 H new ATOM 679 N CYS A 42 4.442 8.101 -3.909 1.00 0.00 N ATOM 680 CA CYS A 42 4.852 6.708 -3.865 1.00 0.00 C ATOM 681 C CYS A 42 6.323 6.653 -3.450 1.00 0.00 C ATOM 682 O CYS A 42 7.179 7.246 -4.104 1.00 0.00 O ATOM 683 CB CYS A 42 4.610 6.005 -5.203 1.00 0.00 C ATOM 684 SG CYS A 42 4.977 4.213 -5.206 1.00 0.00 S ATOM 0 H CYS A 42 4.266 8.465 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 42 4.249 6.172 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.568 6.149 -5.490 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.220 6.488 -5.967 1.00 0.00 H new ATOM 689 N PRO A 43 6.578 5.916 -2.336 1.00 0.00 N ATOM 690 CA PRO A 43 7.926 5.798 -1.807 1.00 0.00 C ATOM 691 C PRO A 43 8.790 4.906 -2.703 1.00 0.00 C ATOM 692 O PRO A 43 8.316 3.895 -3.218 1.00 0.00 O ATOM 693 CB PRO A 43 7.728 5.202 -0.411 1.00 0.00 C ATOM 694 CG PRO A 43 6.440 4.459 -0.504 1.00 0.00 C ATOM 695 CD PRO A 43 5.591 5.251 -1.462 1.00 0.00 C ATOM 0 HA PRO A 43 8.453 6.751 -1.767 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.550 4.539 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.683 5.980 0.351 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.598 3.443 -0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.961 4.379 0.472 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.922 4.606 -2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.967 5.975 -0.939 1.00 0.00 H new ATOM 703 N LYS A 44 10.040 5.313 -2.860 1.00 0.00 N ATOM 704 CA LYS A 44 10.969 4.573 -3.698 1.00 0.00 C ATOM 705 C LYS A 44 11.306 3.241 -3.025 1.00 0.00 C ATOM 706 O LYS A 44 11.181 3.106 -1.809 1.00 0.00 O ATOM 707 CB LYS A 44 12.239 5.387 -3.955 1.00 0.00 C ATOM 708 CG LYS A 44 12.022 6.644 -4.787 1.00 0.00 C ATOM 709 CD LYS A 44 13.326 7.398 -4.999 1.00 0.00 C ATOM 710 CE LYS A 44 13.118 8.632 -5.865 1.00 0.00 C ATOM 711 NZ LYS A 44 14.385 9.381 -6.081 1.00 0.00 N ATOM 0 H LYS A 44 10.432 6.146 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 44 10.501 4.379 -4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.674 5.671 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.967 4.752 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.594 6.374 -5.753 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.301 7.292 -4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.738 7.694 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.056 6.740 -5.470 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.705 8.333 -6.828 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.386 9.287 -5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.199 10.214 -6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.767 9.689 -5.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.076 8.765 -6.555 1.00 0.00 H new ATOM 724 N ASN A 45 11.726 2.289 -3.845 1.00 0.00 N ATOM 725 CA ASN A 45 11.949 0.936 -3.368 1.00 0.00 C ATOM 726 C ASN A 45 13.228 0.900 -2.529 1.00 0.00 C ATOM 727 O ASN A 45 14.197 1.590 -2.837 1.00 0.00 O ATOM 728 CB ASN A 45 12.021 -0.061 -4.511 1.00 0.00 C ATOM 729 CG ASN A 45 10.719 -0.241 -5.241 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.637 -0.014 -4.686 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.813 -0.726 -6.453 1.00 0.00 N ATOM 0 H ASN A 45 11.918 2.429 -4.837 1.00 0.00 H new ATOM 0 HA ASN A 45 11.101 0.643 -2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.782 0.267 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.344 -1.026 -4.120 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.969 -0.935 -6.986 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.731 -0.895 -6.865 1.00 0.00 H new ATOM 738 N SER A 46 13.189 0.087 -1.483 1.00 0.00 N ATOM 739 CA SER A 46 14.351 -0.093 -0.629 1.00 0.00 C ATOM 740 C SER A 46 14.943 -1.487 -0.838 1.00 0.00 C ATOM 741 O SER A 46 14.399 -2.290 -1.593 1.00 0.00 O ATOM 742 CB SER A 46 13.976 0.123 0.823 1.00 0.00 C ATOM 743 OG SER A 46 13.095 -0.862 1.292 1.00 0.00 O ATOM 0 H SER A 46 12.370 -0.455 -1.207 1.00 0.00 H new ATOM 0 HA SER A 46 15.106 0.646 -0.897 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.879 0.122 1.434 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.515 1.104 0.936 1.00 0.00 H new ATOM 0 HG SER A 46 12.380 -1.001 0.636 1.00 0.00 H new ATOM 749 N LEU A 47 16.051 -1.733 -0.152 1.00 0.00 N ATOM 750 CA LEU A 47 16.759 -2.992 -0.302 1.00 0.00 C ATOM 751 C LEU A 47 16.005 -4.090 0.455 1.00 0.00 C ATOM 752 O LEU A 47 16.111 -5.267 0.116 1.00 0.00 O ATOM 753 CB LEU A 47 18.200 -2.864 0.208 1.00 0.00 C ATOM 754 CG LEU A 47 19.081 -1.876 -0.568 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.439 -1.745 0.109 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.238 -2.354 -2.004 1.00 0.00 C ATOM 0 H LEU A 47 16.475 -1.081 0.508 1.00 0.00 H new ATOM 0 HA LEU A 47 16.805 -3.257 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.173 -2.558 1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.669 -3.847 0.176 1.00 0.00 H new ATOM 0 HG LEU A 47 18.607 -0.894 -0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.057 -1.042 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.304 -1.381 1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.929 -2.718 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.864 -1.652 -2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.705 -3.339 -2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.258 -2.414 -2.477 1.00 0.00 H new ATOM 768 N LEU A 48 15.261 -3.662 1.464 1.00 0.00 N ATOM 769 CA LEU A 48 14.625 -4.601 2.374 1.00 0.00 C ATOM 770 C LEU A 48 13.181 -4.838 1.928 1.00 0.00 C ATOM 771 O LEU A 48 12.742 -5.981 1.815 1.00 0.00 O ATOM 772 CB LEU A 48 14.677 -4.076 3.815 1.00 0.00 C ATOM 773 CG LEU A 48 16.087 -3.882 4.389 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.003 -3.287 5.787 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.814 -5.219 4.413 1.00 0.00 C ATOM 0 H LEU A 48 15.084 -2.679 1.672 1.00 0.00 H new ATOM 0 HA LEU A 48 15.163 -5.549 2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.151 -3.122 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.133 -4.769 4.457 1.00 0.00 H new ATOM 0 HG LEU A 48 16.646 -3.191 3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.008 -3.153 6.186 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.499 -2.322 5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.442 -3.960 6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.815 -5.081 4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.262 -5.922 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.886 -5.612 3.399 1.00 0.00 H new ATOM 787 N VAL A 49 12.482 -3.738 1.688 1.00 0.00 N ATOM 788 CA VAL A 49 11.070 -3.807 1.355 1.00 0.00 C ATOM 789 C VAL A 49 10.829 -3.098 0.021 1.00 0.00 C ATOM 790 O VAL A 49 11.497 -2.114 -0.292 1.00 0.00 O ATOM 791 CB VAL A 49 10.191 -3.172 2.448 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.293 -3.965 3.742 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.591 -1.723 2.679 1.00 0.00 C ATOM 0 H VAL A 49 12.868 -2.794 1.718 1.00 0.00 H new ATOM 0 HA VAL A 49 10.792 -4.858 1.279 1.00 0.00 H new ATOM 0 HB VAL A 49 9.155 -3.194 2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.665 -3.502 4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.959 -4.988 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.328 -3.975 4.082 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.959 -1.290 3.455 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.634 -1.679 2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.467 -1.160 1.754 1.00 0.00 H new ATOM 803 N LYS A 50 9.875 -3.628 -0.731 1.00 0.00 N ATOM 804 CA LYS A 50 9.517 -3.041 -2.011 1.00 0.00 C ATOM 805 C LYS A 50 8.189 -2.294 -1.871 1.00 0.00 C ATOM 806 O LYS A 50 7.313 -2.713 -1.116 1.00 0.00 O ATOM 807 CB LYS A 50 9.425 -4.115 -3.096 1.00 0.00 C ATOM 808 CG LYS A 50 9.018 -3.591 -4.466 1.00 0.00 C ATOM 809 CD LYS A 50 8.910 -4.719 -5.481 1.00 0.00 C ATOM 810 CE LYS A 50 8.466 -4.201 -6.841 1.00 0.00 C ATOM 811 NZ LYS A 50 8.276 -5.305 -7.821 1.00 0.00 N ATOM 0 H LYS A 50 9.339 -4.458 -0.478 1.00 0.00 H new ATOM 0 HA LYS A 50 10.293 -2.337 -2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.392 -4.611 -3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.706 -4.871 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.061 -3.075 -4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.749 -2.859 -4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.874 -5.218 -5.577 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.200 -5.465 -5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.533 -3.648 -6.732 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.209 -3.501 -7.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.974 -4.910 -8.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.173 -5.817 -7.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.549 -5.960 -7.469 1.00 0.00 H new ATOM 824 N TYR A 51 8.081 -1.201 -2.612 1.00 0.00 N ATOM 825 CA TYR A 51 6.891 -0.367 -2.546 1.00 0.00 C ATOM 826 C TYR A 51 6.168 -0.338 -3.894 1.00 0.00 C ATOM 827 O TYR A 51 6.776 -0.050 -4.923 1.00 0.00 O ATOM 828 CB TYR A 51 7.258 1.052 -2.109 1.00 0.00 C ATOM 829 CG TYR A 51 7.831 1.134 -0.711 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.202 1.122 -0.501 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.998 1.228 0.393 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.730 1.196 0.773 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.515 1.303 1.673 1.00 0.00 C ATOM 834 CZ TYR A 51 8.883 1.287 1.859 1.00 0.00 C ATOM 835 OH TYR A 51 9.403 1.364 3.131 1.00 0.00 O ATOM 0 H TYR A 51 8.797 -0.873 -3.261 1.00 0.00 H new ATOM 0 HA TYR A 51 6.216 -0.798 -1.807 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.982 1.462 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.369 1.680 -2.164 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.868 1.054 -1.348 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.927 1.243 0.251 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.800 1.183 0.919 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.852 1.374 2.523 1.00 0.00 H new ATOM 0 HH TYR A 51 8.671 1.424 3.780 1.00 0.00 H new ATOM 845 N VAL A 52 4.879 -0.642 -3.844 1.00 0.00 N ATOM 846 CA VAL A 52 4.039 -0.536 -5.025 1.00 0.00 C ATOM 847 C VAL A 52 2.862 0.394 -4.726 1.00 0.00 C ATOM 848 O VAL A 52 2.199 0.253 -3.700 1.00 0.00 O ATOM 849 CB VAL A 52 3.514 -1.911 -5.480 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.668 -1.768 -6.736 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.669 -2.869 -5.724 1.00 0.00 C ATOM 0 H VAL A 52 4.396 -0.962 -3.004 1.00 0.00 H new ATOM 0 HA VAL A 52 4.644 -0.130 -5.835 1.00 0.00 H new ATOM 0 HB VAL A 52 2.889 -2.320 -4.686 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.305 -2.749 -7.044 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.820 -1.115 -6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.272 -1.338 -7.535 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.279 -3.835 -6.045 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.319 -2.465 -6.500 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.238 -2.995 -4.803 1.00 0.00 H new ATOM 861 N CYS A 53 2.638 1.324 -5.643 1.00 0.00 N ATOM 862 CA CYS A 53 1.531 2.256 -5.508 1.00 0.00 C ATOM 863 C CYS A 53 0.631 2.114 -6.738 1.00 0.00 C ATOM 864 O CYS A 53 1.064 1.612 -7.773 1.00 0.00 O ATOM 865 CB CYS A 53 2.020 3.694 -5.324 1.00 0.00 C ATOM 866 SG CYS A 53 3.332 3.902 -4.065 1.00 0.00 S ATOM 0 H CYS A 53 3.204 1.452 -6.482 1.00 0.00 H new ATOM 0 HA CYS A 53 0.960 2.018 -4.610 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.392 4.062 -6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.171 4.320 -5.050 1.00 0.00 H new ATOM 871 N CYS A 54 -0.606 2.562 -6.580 1.00 0.00 N ATOM 872 CA CYS A 54 -1.536 2.598 -7.697 1.00 0.00 C ATOM 873 C CYS A 54 -2.607 3.650 -7.396 1.00 0.00 C ATOM 874 O CYS A 54 -2.957 3.870 -6.239 1.00 0.00 O ATOM 875 CB CYS A 54 -2.146 1.221 -7.968 1.00 0.00 C ATOM 876 SG CYS A 54 -2.736 0.337 -6.479 1.00 0.00 S ATOM 0 H CYS A 54 -0.986 2.903 -5.697 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.005 2.873 -8.609 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.981 1.339 -8.658 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.402 0.602 -8.470 1.00 0.00 H new ATOM 881 N ASN A 55 -3.098 4.268 -8.459 1.00 0.00 N ATOM 882 CA ASN A 55 -3.750 5.560 -8.339 1.00 0.00 C ATOM 883 C ASN A 55 -5.265 5.373 -8.444 1.00 0.00 C ATOM 884 O ASN A 55 -5.966 6.234 -8.973 1.00 0.00 O ATOM 885 CB ASN A 55 -3.252 6.543 -9.382 1.00 0.00 C ATOM 886 CG ASN A 55 -3.517 6.111 -10.797 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.912 4.968 -11.055 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.225 6.991 -11.720 1.00 0.00 N ATOM 0 H ASN A 55 -3.057 3.898 -9.408 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.503 5.983 -7.365 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.726 7.510 -9.212 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.179 6.686 -9.250 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.320 6.747 -12.706 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.903 7.921 -11.454 1.00 0.00 H new ATOM 895 N THR A 56 -5.726 4.240 -7.933 1.00 0.00 N ATOM 896 CA THR A 56 -7.154 3.977 -7.866 1.00 0.00 C ATOM 897 C THR A 56 -7.522 3.377 -6.507 1.00 0.00 C ATOM 898 O THR A 56 -6.643 3.035 -5.717 1.00 0.00 O ATOM 899 CB THR A 56 -7.606 3.023 -8.988 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.854 1.804 -8.915 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.395 3.664 -10.350 1.00 0.00 C ATOM 0 H THR A 56 -5.137 3.495 -7.562 1.00 0.00 H new ATOM 0 HA THR A 56 -7.668 4.929 -7.996 1.00 0.00 H new ATOM 0 HB THR A 56 -8.667 2.811 -8.858 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.144 1.198 -9.628 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.720 2.976 -11.130 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.976 4.584 -10.413 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.338 3.892 -10.485 1.00 0.00 H new ATOM 909 N ASP A 57 -8.823 3.266 -6.278 1.00 0.00 N ATOM 910 CA ASP A 57 -9.320 2.864 -4.974 1.00 0.00 C ATOM 911 C ASP A 57 -9.216 1.343 -4.838 1.00 0.00 C ATOM 912 O ASP A 57 -9.486 0.612 -5.790 1.00 0.00 O ATOM 913 CB ASP A 57 -10.765 3.329 -4.774 1.00 0.00 C ATOM 914 CG ASP A 57 -10.922 4.833 -4.590 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.317 5.368 -3.692 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.516 5.455 -5.438 1.00 0.00 O ATOM 0 H ASP A 57 -9.547 3.447 -6.973 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.712 3.335 -4.201 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.357 3.017 -5.634 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.179 2.823 -3.902 1.00 0.00 H new ATOM 922 N ARG A 58 -8.824 0.913 -3.649 1.00 0.00 N ATOM 923 CA ARG A 58 -8.840 -0.502 -3.322 1.00 0.00 C ATOM 924 C ARG A 58 -8.099 -1.303 -4.394 1.00 0.00 C ATOM 925 O ARG A 58 -8.487 -2.428 -4.713 1.00 0.00 O ATOM 926 CB ARG A 58 -10.251 -1.025 -3.095 1.00 0.00 C ATOM 927 CG ARG A 58 -11.022 -0.326 -1.987 1.00 0.00 C ATOM 928 CD ARG A 58 -12.281 -1.009 -1.592 1.00 0.00 C ATOM 929 NE ARG A 58 -12.093 -2.297 -0.946 1.00 0.00 N ATOM 930 CZ ARG A 58 -13.067 -3.206 -0.752 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.306 -2.960 -1.118 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.751 -4.346 -0.163 1.00 0.00 N ATOM 0 H ARG A 58 -8.493 1.520 -2.899 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.314 -0.632 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.812 -0.929 -4.024 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.196 -2.089 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.379 -0.241 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.258 0.688 -2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.837 -0.357 -0.918 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.897 -1.149 -2.480 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.156 -2.529 -0.616 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.541 -2.069 -1.556 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.032 -3.660 -0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.790 -4.519 0.132 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.468 -5.053 -0.003 1.00 0.00 H new ATOM 945 N CYS A 59 -7.050 -0.695 -4.923 1.00 0.00 N ATOM 946 CA CYS A 59 -6.289 -1.309 -5.999 1.00 0.00 C ATOM 947 C CYS A 59 -5.215 -2.203 -5.376 1.00 0.00 C ATOM 948 O CYS A 59 -4.823 -3.211 -5.966 1.00 0.00 O ATOM 949 CB CYS A 59 -5.685 -0.260 -6.936 1.00 0.00 C ATOM 950 SG CYS A 59 -4.613 0.975 -6.119 1.00 0.00 S ATOM 0 H CYS A 59 -6.707 0.219 -4.627 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.952 -1.914 -6.618 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.105 -0.771 -7.705 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.496 0.263 -7.443 1.00 0.00 H new ATOM 955 N ASN A 60 -4.768 -1.803 -4.194 1.00 0.00 N ATOM 956 CA ASN A 60 -3.738 -2.549 -3.494 1.00 0.00 C ATOM 957 C ASN A 60 -4.396 -3.545 -2.536 1.00 0.00 C ATOM 958 O ASN A 60 -5.621 -3.651 -2.491 1.00 0.00 O ATOM 959 CB ASN A 60 -2.849 -1.617 -2.670 1.00 0.00 C ATOM 960 CG ASN A 60 -3.641 -0.964 -1.535 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.837 -1.154 -1.390 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.911 -0.185 -0.743 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.717 -4.229 -1.822 1.00 0.00 O ATOM 0 H ASN A 60 -5.101 -0.972 -3.705 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.130 -3.064 -4.238 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.011 -2.179 -2.257 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.428 -0.846 -3.315 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.349 0.297 0.042 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.913 -0.069 -0.921 1.00 0.00 H new