USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 464 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 Single : A 1 ALA N :NH3+ 143:sc= 0.0865 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0837 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 66:sc= 0.355 USER MOD Single : A 22 TYR OH : rot 1:sc= -0.586 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.147 USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= -0.0545 (180deg=-0.369) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= 1.03 (180deg=0.733) USER MOD Single : A 29 GLN : amide:sc= -0.502 K(o=-0.5,f=-2) USER MOD Single : A 35 TYR OH : rot -148:sc= 1.14 USER MOD Single : A 36 SER OG : rot -75:sc= 1.18 USER MOD Single : A 41 ASN : amide:sc= -2.62 K(o=-2.6,f=-7.9!) USER MOD Single : A 43 ASN : amide:sc= 3 K(o=3,f=-6!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -150:sc= 1.45 USER MOD Single : A 54 THR OG1 : rot 96:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.106 -7.151 9.615 1.00 1.74 N ATOM 2 CA ALA A 1 8.374 -6.666 8.432 1.00 0.99 C ATOM 3 C ALA A 1 8.044 -7.844 7.516 1.00 1.06 C ATOM 4 O ALA A 1 8.829 -8.787 7.467 1.00 1.90 O ATOM 5 CB ALA A 1 9.188 -5.601 7.690 1.00 1.33 C ATOM 0 H1 ALA A 1 9.831 -6.455 9.884 1.00 1.74 H new ATOM 0 H2 ALA A 1 8.442 -7.282 10.405 1.00 1.74 H new ATOM 0 H3 ALA A 1 9.563 -8.058 9.393 1.00 1.74 H new ATOM 0 HA ALA A 1 7.442 -6.201 8.754 1.00 0.99 H new ATOM 0 HB1 ALA A 1 8.629 -5.257 6.820 1.00 1.33 H new ATOM 0 HB2 ALA A 1 9.378 -4.759 8.356 1.00 1.33 H new ATOM 0 HB3 ALA A 1 10.137 -6.029 7.366 1.00 1.33 H new ATOM 11 N ALA A 2 6.894 -7.806 6.833 1.00 0.54 N ATOM 12 CA ALA A 2 6.478 -8.848 5.896 1.00 0.52 C ATOM 13 C ALA A 2 7.293 -8.775 4.601 1.00 0.50 C ATOM 14 O ALA A 2 7.981 -7.788 4.355 1.00 0.67 O ATOM 15 CB ALA A 2 4.981 -8.691 5.609 1.00 0.60 C ATOM 0 H ALA A 2 6.222 -7.043 6.918 1.00 0.54 H new ATOM 0 HA ALA A 2 6.660 -9.827 6.340 1.00 0.52 H new ATOM 0 HB1 ALA A 2 4.661 -9.464 4.911 1.00 0.60 H new ATOM 0 HB2 ALA A 2 4.420 -8.787 6.539 1.00 0.60 H new ATOM 0 HB3 ALA A 2 4.795 -7.709 5.173 1.00 0.60 H new ATOM 21 N LYS A 3 7.201 -9.801 3.745 1.00 0.48 N ATOM 22 CA LYS A 3 7.880 -9.782 2.451 1.00 0.47 C ATOM 23 C LYS A 3 7.273 -8.675 1.595 1.00 0.42 C ATOM 24 O LYS A 3 7.977 -7.816 1.070 1.00 0.44 O ATOM 25 CB LYS A 3 7.784 -11.151 1.743 1.00 0.60 C ATOM 26 CG LYS A 3 9.145 -11.849 1.599 1.00 0.56 C ATOM 27 CD LYS A 3 9.664 -12.311 2.972 1.00 1.87 C ATOM 28 CE LYS A 3 11.044 -12.986 2.914 1.00 2.62 C ATOM 29 NZ LYS A 3 11.023 -14.303 2.242 1.00 3.11 N ATOM 0 H LYS A 3 6.665 -10.649 3.928 1.00 0.48 H new ATOM 0 HA LYS A 3 8.941 -9.583 2.605 1.00 0.47 H new ATOM 0 HB2 LYS A 3 7.108 -11.797 2.303 1.00 0.60 H new ATOM 0 HB3 LYS A 3 7.346 -11.013 0.754 1.00 0.60 H new ATOM 0 HG2 LYS A 3 9.052 -12.706 0.932 1.00 0.56 H new ATOM 0 HG3 LYS A 3 9.863 -11.167 1.143 1.00 0.56 H new ATOM 0 HD2 LYS A 3 9.718 -11.451 3.639 1.00 1.87 H new ATOM 0 HD3 LYS A 3 8.947 -13.007 3.407 1.00 1.87 H new ATOM 0 HE2 LYS A 3 11.740 -12.330 2.391 1.00 2.62 H new ATOM 0 HE3 LYS A 3 11.423 -13.109 3.928 1.00 2.62 H new ATOM 0 HZ1 LYS A 3 11.982 -14.705 2.236 1.00 3.11 H new ATOM 0 HZ2 LYS A 3 10.383 -14.943 2.753 1.00 3.11 H new ATOM 0 HZ3 LYS A 3 10.689 -14.188 1.264 1.00 3.11 H new ATOM 43 N TYR A 4 5.945 -8.687 1.482 1.00 0.40 N ATOM 44 CA TYR A 4 5.233 -7.746 0.640 1.00 0.43 C ATOM 45 C TYR A 4 5.403 -6.300 1.095 1.00 0.39 C ATOM 46 O TYR A 4 5.202 -5.389 0.300 1.00 0.45 O ATOM 47 CB TYR A 4 3.765 -8.142 0.539 1.00 0.44 C ATOM 48 CG TYR A 4 3.039 -8.308 1.859 1.00 0.35 C ATOM 49 CD1 TYR A 4 2.737 -7.189 2.656 1.00 0.50 C ATOM 50 CD2 TYR A 4 2.682 -9.597 2.301 1.00 0.38 C ATOM 51 CE1 TYR A 4 2.131 -7.367 3.909 1.00 0.67 C ATOM 52 CE2 TYR A 4 2.009 -9.763 3.521 1.00 0.37 C ATOM 53 CZ TYR A 4 1.717 -8.646 4.318 1.00 0.52 C ATOM 54 OH TYR A 4 1.054 -8.805 5.496 1.00 0.70 O ATOM 0 H TYR A 4 5.342 -9.348 1.971 1.00 0.40 H new ATOM 0 HA TYR A 4 5.675 -7.794 -0.355 1.00 0.43 H new ATOM 0 HB2 TYR A 4 3.243 -7.387 -0.050 1.00 0.44 H new ATOM 0 HB3 TYR A 4 3.697 -9.080 -0.013 1.00 0.44 H new ATOM 0 HD1 TYR A 4 2.971 -6.195 2.304 1.00 0.50 H new ATOM 0 HD2 TYR A 4 2.927 -10.460 1.699 1.00 0.38 H new ATOM 0 HE1 TYR A 4 1.982 -6.519 4.561 1.00 0.67 H new ATOM 0 HE2 TYR A 4 1.716 -10.750 3.846 1.00 0.37 H new ATOM 0 HH TYR A 4 0.840 -9.753 5.626 1.00 0.70 H new ATOM 64 N CYS A 5 5.819 -6.097 2.348 1.00 0.33 N ATOM 65 CA CYS A 5 6.229 -4.794 2.865 1.00 0.34 C ATOM 66 C CYS A 5 7.199 -4.104 1.894 1.00 0.26 C ATOM 67 O CYS A 5 7.212 -2.881 1.779 1.00 0.30 O ATOM 68 CB CYS A 5 6.907 -4.976 4.229 1.00 0.46 C ATOM 69 SG CYS A 5 6.933 -3.498 5.261 1.00 0.84 S ATOM 0 H CYS A 5 5.880 -6.845 3.039 1.00 0.33 H new ATOM 0 HA CYS A 5 5.344 -4.167 2.973 1.00 0.34 H new ATOM 0 HB2 CYS A 5 6.395 -5.772 4.770 1.00 0.46 H new ATOM 0 HB3 CYS A 5 7.933 -5.308 4.068 1.00 0.46 H new ATOM 74 N LYS A 6 8.020 -4.902 1.197 1.00 0.23 N ATOM 75 CA LYS A 6 9.022 -4.453 0.255 1.00 0.22 C ATOM 76 C LYS A 6 8.439 -4.044 -1.104 1.00 0.25 C ATOM 77 O LYS A 6 9.102 -3.326 -1.850 1.00 0.34 O ATOM 78 CB LYS A 6 10.066 -5.569 0.149 1.00 0.29 C ATOM 79 CG LYS A 6 11.193 -5.241 -0.825 1.00 1.64 C ATOM 80 CD LYS A 6 12.350 -6.209 -0.574 1.00 2.05 C ATOM 81 CE LYS A 6 13.222 -6.401 -1.825 1.00 3.41 C ATOM 82 NZ LYS A 6 14.172 -7.527 -1.676 1.00 4.17 N ATOM 0 H LYS A 6 7.993 -5.918 1.287 1.00 0.23 H new ATOM 0 HA LYS A 6 9.487 -3.535 0.616 1.00 0.22 H new ATOM 0 HB2 LYS A 6 10.489 -5.758 1.136 1.00 0.29 H new ATOM 0 HB3 LYS A 6 9.575 -6.489 -0.168 1.00 0.29 H new ATOM 0 HG2 LYS A 6 10.842 -5.329 -1.853 1.00 1.64 H new ATOM 0 HG3 LYS A 6 11.524 -4.212 -0.688 1.00 1.64 H new ATOM 0 HD2 LYS A 6 12.966 -5.834 0.243 1.00 2.05 H new ATOM 0 HD3 LYS A 6 11.953 -7.174 -0.257 1.00 2.05 H new ATOM 0 HE2 LYS A 6 12.581 -6.580 -2.689 1.00 3.41 H new ATOM 0 HE3 LYS A 6 13.776 -5.484 -2.024 1.00 3.41 H new ATOM 0 HZ1 LYS A 6 14.739 -7.620 -2.543 1.00 4.17 H new ATOM 0 HZ2 LYS A 6 14.801 -7.346 -0.868 1.00 4.17 H new ATOM 0 HZ3 LYS A 6 13.644 -8.408 -1.512 1.00 4.17 H new ATOM 96 N LEU A 7 7.239 -4.511 -1.465 1.00 0.28 N ATOM 97 CA LEU A 7 6.663 -4.221 -2.770 1.00 0.38 C ATOM 98 C LEU A 7 6.320 -2.722 -2.860 1.00 0.44 C ATOM 99 O LEU A 7 5.864 -2.151 -1.870 1.00 0.42 O ATOM 100 CB LEU A 7 5.415 -5.085 -2.988 1.00 0.46 C ATOM 101 CG LEU A 7 5.693 -6.596 -3.041 1.00 0.48 C ATOM 102 CD1 LEU A 7 4.433 -7.422 -2.765 1.00 0.52 C ATOM 103 CD2 LEU A 7 6.161 -6.991 -4.438 1.00 0.59 C ATOM 0 H LEU A 7 6.652 -5.092 -0.866 1.00 0.28 H new ATOM 0 HA LEU A 7 7.384 -4.458 -3.553 1.00 0.38 H new ATOM 0 HB2 LEU A 7 4.705 -4.886 -2.185 1.00 0.46 H new ATOM 0 HB3 LEU A 7 4.936 -4.783 -3.919 1.00 0.46 H new ATOM 0 HG LEU A 7 6.448 -6.796 -2.281 1.00 0.48 H new ATOM 0 HD11 LEU A 7 4.676 -8.483 -2.813 1.00 0.52 H new ATOM 0 HD12 LEU A 7 4.050 -7.181 -1.773 1.00 0.52 H new ATOM 0 HD13 LEU A 7 3.675 -7.190 -3.513 1.00 0.52 H new ATOM 0 HD21 LEU A 7 6.356 -8.063 -4.467 1.00 0.59 H new ATOM 0 HD22 LEU A 7 5.387 -6.743 -5.165 1.00 0.59 H new ATOM 0 HD23 LEU A 7 7.075 -6.450 -4.682 1.00 0.59 H new ATOM 115 N PRO A 8 6.551 -2.067 -4.010 1.00 0.52 N ATOM 116 CA PRO A 8 6.511 -0.611 -4.131 1.00 0.53 C ATOM 117 C PRO A 8 5.093 -0.045 -4.293 1.00 0.47 C ATOM 118 O PRO A 8 4.098 -0.768 -4.153 1.00 0.42 O ATOM 119 CB PRO A 8 7.371 -0.311 -5.365 1.00 0.60 C ATOM 120 CG PRO A 8 7.109 -1.527 -6.252 1.00 0.63 C ATOM 121 CD PRO A 8 7.071 -2.663 -5.231 1.00 0.55 C ATOM 0 HA PRO A 8 6.880 -0.136 -3.222 1.00 0.53 H new ATOM 0 HB2 PRO A 8 7.073 0.618 -5.851 1.00 0.60 H new ATOM 0 HB3 PRO A 8 8.426 -0.214 -5.111 1.00 0.60 H new ATOM 0 HG2 PRO A 8 6.170 -1.438 -6.799 1.00 0.63 H new ATOM 0 HG3 PRO A 8 7.897 -1.670 -6.992 1.00 0.63 H new ATOM 0 HD2 PRO A 8 6.433 -3.478 -5.573 1.00 0.55 H new ATOM 0 HD3 PRO A 8 8.065 -3.082 -5.072 1.00 0.55 H new ATOM 129 N LEU A 9 5.021 1.265 -4.608 1.00 0.53 N ATOM 130 CA LEU A 9 3.767 1.994 -4.759 1.00 0.39 C ATOM 131 C LEU A 9 2.978 1.503 -5.960 1.00 0.47 C ATOM 132 O LEU A 9 3.005 2.075 -7.048 1.00 1.02 O ATOM 133 CB LEU A 9 4.002 3.500 -4.866 1.00 0.36 C ATOM 134 CG LEU A 9 2.682 4.284 -4.999 1.00 0.29 C ATOM 135 CD1 LEU A 9 1.542 3.772 -4.101 1.00 0.36 C ATOM 136 CD2 LEU A 9 2.934 5.766 -4.712 1.00 0.39 C ATOM 0 H LEU A 9 5.847 1.843 -4.764 1.00 0.53 H new ATOM 0 HA LEU A 9 3.181 1.801 -3.860 1.00 0.39 H new ATOM 0 HB2 LEU A 9 4.541 3.846 -3.984 1.00 0.36 H new ATOM 0 HB3 LEU A 9 4.635 3.707 -5.729 1.00 0.36 H new ATOM 0 HG LEU A 9 2.346 4.132 -6.025 1.00 0.29 H new ATOM 0 HD11 LEU A 9 0.652 4.381 -4.260 1.00 0.36 H new ATOM 0 HD12 LEU A 9 1.320 2.734 -4.351 1.00 0.36 H new ATOM 0 HD13 LEU A 9 1.845 3.837 -3.056 1.00 0.36 H new ATOM 0 HD21 LEU A 9 1.999 6.319 -4.807 1.00 0.39 H new ATOM 0 HD22 LEU A 9 3.322 5.880 -3.700 1.00 0.39 H new ATOM 0 HD23 LEU A 9 3.660 6.156 -5.425 1.00 0.39 H new ATOM 148 N ARG A 10 2.245 0.427 -5.736 1.00 0.50 N ATOM 149 CA ARG A 10 1.523 -0.240 -6.782 1.00 0.43 C ATOM 150 C ARG A 10 0.101 0.295 -6.746 1.00 0.38 C ATOM 151 O ARG A 10 -0.799 -0.359 -6.220 1.00 0.40 O ATOM 152 CB ARG A 10 1.661 -1.738 -6.522 1.00 0.51 C ATOM 153 CG ARG A 10 1.153 -2.657 -7.634 1.00 0.54 C ATOM 154 CD ARG A 10 1.814 -2.431 -9.001 1.00 0.74 C ATOM 155 NE ARG A 10 1.267 -3.348 -10.015 1.00 1.52 N ATOM 156 CZ ARG A 10 1.736 -3.462 -11.268 1.00 1.81 C ATOM 157 NH1 ARG A 10 2.754 -2.690 -11.666 1.00 2.09 N ATOM 158 NH2 ARG A 10 1.183 -4.337 -12.113 1.00 2.80 N ATOM 0 H ARG A 10 2.139 -0.003 -4.817 1.00 0.50 H new ATOM 0 HA ARG A 10 1.897 -0.060 -7.790 1.00 0.43 H new ATOM 0 HB2 ARG A 10 2.713 -1.961 -6.345 1.00 0.51 H new ATOM 0 HB3 ARG A 10 1.125 -1.979 -5.604 1.00 0.51 H new ATOM 0 HG2 ARG A 10 1.314 -3.692 -7.334 1.00 0.54 H new ATOM 0 HG3 ARG A 10 0.077 -2.519 -7.738 1.00 0.54 H new ATOM 0 HD2 ARG A 10 1.658 -1.400 -9.317 1.00 0.74 H new ATOM 0 HD3 ARG A 10 2.891 -2.579 -8.916 1.00 0.74 H new ATOM 0 HE ARG A 10 0.478 -3.937 -9.747 1.00 1.52 H new ATOM 0 HH11 ARG A 10 3.169 -2.020 -11.019 1.00 2.09 H new ATOM 0 HH12 ARG A 10 3.115 -2.772 -12.617 1.00 2.09 H new ATOM 0 HH21 ARG A 10 0.404 -4.919 -11.806 1.00 2.80 H new ATOM 0 HH22 ARG A 10 1.540 -4.423 -13.065 1.00 2.80 H new ATOM 172 N ILE A 11 -0.085 1.500 -7.293 1.00 0.42 N ATOM 173 CA ILE A 11 -1.414 2.036 -7.584 1.00 0.38 C ATOM 174 C ILE A 11 -2.154 1.035 -8.475 1.00 0.34 C ATOM 175 O ILE A 11 -3.352 0.810 -8.307 1.00 0.31 O ATOM 176 CB ILE A 11 -1.318 3.429 -8.245 1.00 0.38 C ATOM 177 CG1 ILE A 11 -0.565 4.397 -7.314 1.00 0.53 C ATOM 178 CG2 ILE A 11 -2.722 3.973 -8.559 1.00 0.34 C ATOM 179 CD1 ILE A 11 -0.498 5.841 -7.820 1.00 1.38 C ATOM 0 H ILE A 11 0.679 2.127 -7.545 1.00 0.42 H new ATOM 0 HA ILE A 11 -1.971 2.172 -6.657 1.00 0.38 H new ATOM 0 HB ILE A 11 -0.768 3.338 -9.182 1.00 0.38 H new ATOM 0 HG12 ILE A 11 -1.047 4.390 -6.336 1.00 0.53 H new ATOM 0 HG13 ILE A 11 0.451 4.028 -7.171 1.00 0.53 H new ATOM 0 HG21 ILE A 11 -2.636 4.955 -9.024 1.00 0.34 H new ATOM 0 HG22 ILE A 11 -3.232 3.292 -9.240 1.00 0.34 H new ATOM 0 HG23 ILE A 11 -3.294 4.058 -7.635 1.00 0.34 H new ATOM 0 HD11 ILE A 11 0.050 6.453 -7.103 1.00 1.38 H new ATOM 0 HD12 ILE A 11 0.013 5.866 -8.783 1.00 1.38 H new ATOM 0 HD13 ILE A 11 -1.508 6.234 -7.935 1.00 1.38 H new ATOM 191 N GLY A 12 -1.417 0.422 -9.406 1.00 0.43 N ATOM 192 CA GLY A 12 -1.955 -0.482 -10.405 1.00 0.43 C ATOM 193 C GLY A 12 -2.507 0.320 -11.585 1.00 0.46 C ATOM 194 O GLY A 12 -2.667 1.536 -11.485 1.00 0.59 O ATOM 0 H GLY A 12 -0.408 0.549 -9.481 1.00 0.43 H new ATOM 0 HA2 GLY A 12 -1.177 -1.164 -10.749 1.00 0.43 H new ATOM 0 HA3 GLY A 12 -2.744 -1.094 -9.968 1.00 0.43 H new ATOM 198 N PRO A 13 -2.743 -0.334 -12.729 1.00 0.50 N ATOM 199 CA PRO A 13 -2.937 0.347 -13.999 1.00 0.60 C ATOM 200 C PRO A 13 -4.319 0.987 -14.161 1.00 0.71 C ATOM 201 O PRO A 13 -4.533 1.669 -15.163 1.00 1.19 O ATOM 202 CB PRO A 13 -2.701 -0.731 -15.064 1.00 0.74 C ATOM 203 CG PRO A 13 -3.105 -2.021 -14.353 1.00 0.82 C ATOM 204 CD PRO A 13 -2.621 -1.768 -12.926 1.00 0.62 C ATOM 0 HA PRO A 13 -2.250 1.189 -14.081 1.00 0.60 H new ATOM 0 HB2 PRO A 13 -3.305 -0.556 -15.954 1.00 0.74 H new ATOM 0 HB3 PRO A 13 -1.660 -0.758 -15.386 1.00 0.74 H new ATOM 0 HG2 PRO A 13 -4.181 -2.189 -14.394 1.00 0.82 H new ATOM 0 HG3 PRO A 13 -2.629 -2.896 -14.795 1.00 0.82 H new ATOM 0 HD2 PRO A 13 -3.224 -2.317 -12.203 1.00 0.62 H new ATOM 0 HD3 PRO A 13 -1.590 -2.097 -12.796 1.00 0.62 H new ATOM 212 N CYS A 14 -5.282 0.760 -13.256 1.00 0.48 N ATOM 213 CA CYS A 14 -6.637 1.209 -13.520 1.00 0.55 C ATOM 214 C CYS A 14 -6.806 2.646 -13.046 1.00 0.76 C ATOM 215 O CYS A 14 -6.021 3.157 -12.254 1.00 1.08 O ATOM 216 CB CYS A 14 -7.621 0.245 -12.869 1.00 0.51 C ATOM 217 SG CYS A 14 -8.208 -1.065 -13.972 1.00 1.02 S ATOM 0 H CYS A 14 -5.146 0.283 -12.365 1.00 0.48 H new ATOM 0 HA CYS A 14 -6.842 1.207 -14.590 1.00 0.55 H new ATOM 0 HB2 CYS A 14 -7.146 -0.211 -12.000 1.00 0.51 H new ATOM 0 HB3 CYS A 14 -8.479 0.809 -12.503 1.00 0.51 H new ATOM 222 N LYS A 15 -7.865 3.293 -13.524 1.00 0.91 N ATOM 223 CA LYS A 15 -8.089 4.724 -13.336 1.00 1.20 C ATOM 224 C LYS A 15 -9.223 4.927 -12.333 1.00 1.03 C ATOM 225 O LYS A 15 -10.106 5.764 -12.508 1.00 1.36 O ATOM 226 CB LYS A 15 -8.300 5.414 -14.694 1.00 1.67 C ATOM 227 CG LYS A 15 -9.418 4.786 -15.543 1.00 2.03 C ATOM 228 CD LYS A 15 -8.893 3.822 -16.623 1.00 2.84 C ATOM 229 CE LYS A 15 -8.302 4.574 -17.828 1.00 3.67 C ATOM 230 NZ LYS A 15 -7.902 3.655 -18.915 1.00 5.15 N ATOM 0 H LYS A 15 -8.601 2.833 -14.060 1.00 0.91 H new ATOM 0 HA LYS A 15 -7.211 5.206 -12.906 1.00 1.20 H new ATOM 0 HB2 LYS A 15 -8.533 6.465 -14.524 1.00 1.67 H new ATOM 0 HB3 LYS A 15 -7.367 5.381 -15.257 1.00 1.67 H new ATOM 0 HG2 LYS A 15 -10.104 4.248 -14.888 1.00 2.03 H new ATOM 0 HG3 LYS A 15 -9.991 5.580 -16.022 1.00 2.03 H new ATOM 0 HD2 LYS A 15 -8.131 3.174 -16.191 1.00 2.84 H new ATOM 0 HD3 LYS A 15 -9.705 3.178 -16.960 1.00 2.84 H new ATOM 0 HE2 LYS A 15 -9.036 5.285 -18.207 1.00 3.67 H new ATOM 0 HE3 LYS A 15 -7.436 5.152 -17.505 1.00 3.67 H new ATOM 0 HZ1 LYS A 15 -7.509 4.204 -19.706 1.00 5.15 H new ATOM 0 HZ2 LYS A 15 -7.182 2.992 -18.562 1.00 5.15 H new ATOM 0 HZ3 LYS A 15 -8.733 3.122 -19.242 1.00 5.15 H new ATOM 244 N ARG A 16 -9.190 4.111 -11.282 1.00 0.64 N ATOM 245 CA ARG A 16 -10.009 4.250 -10.095 1.00 0.56 C ATOM 246 C ARG A 16 -9.240 5.084 -9.070 1.00 0.53 C ATOM 247 O ARG A 16 -8.089 5.455 -9.295 1.00 0.66 O ATOM 248 CB ARG A 16 -10.332 2.854 -9.546 1.00 0.70 C ATOM 249 CG ARG A 16 -11.529 2.171 -10.216 1.00 0.90 C ATOM 250 CD ARG A 16 -12.844 2.410 -9.456 1.00 1.58 C ATOM 251 NE ARG A 16 -13.274 3.818 -9.468 1.00 2.84 N ATOM 252 CZ ARG A 16 -13.893 4.429 -10.493 1.00 4.29 C ATOM 253 NH1 ARG A 16 -14.111 3.762 -11.631 1.00 4.67 N ATOM 254 NH2 ARG A 16 -14.292 5.700 -10.373 1.00 5.93 N ATOM 0 H ARG A 16 -8.566 3.306 -11.239 1.00 0.64 H new ATOM 0 HA ARG A 16 -10.948 4.754 -10.324 1.00 0.56 H new ATOM 0 HB2 ARG A 16 -9.454 2.219 -9.664 1.00 0.70 H new ATOM 0 HB3 ARG A 16 -10.527 2.934 -8.476 1.00 0.70 H new ATOM 0 HG2 ARG A 16 -11.630 2.541 -11.236 1.00 0.90 H new ATOM 0 HG3 ARG A 16 -11.341 1.099 -10.283 1.00 0.90 H new ATOM 0 HD2 ARG A 16 -13.628 1.794 -9.897 1.00 1.58 H new ATOM 0 HD3 ARG A 16 -12.724 2.082 -8.423 1.00 1.58 H new ATOM 0 HE ARG A 16 -13.088 4.373 -8.633 1.00 2.84 H new ATOM 0 HH11 ARG A 16 -13.808 2.792 -11.720 1.00 4.67 H new ATOM 0 HH12 ARG A 16 -14.580 4.223 -12.410 1.00 4.67 H new ATOM 0 HH21 ARG A 16 -14.127 6.206 -9.503 1.00 5.93 H new ATOM 0 HH22 ARG A 16 -14.762 6.163 -11.151 1.00 5.93 H new ATOM 268 N LYS A 17 -9.906 5.386 -7.958 1.00 0.49 N ATOM 269 CA LYS A 17 -9.384 6.147 -6.836 1.00 0.57 C ATOM 270 C LYS A 17 -10.004 5.533 -5.581 1.00 0.47 C ATOM 271 O LYS A 17 -11.172 5.801 -5.296 1.00 0.64 O ATOM 272 CB LYS A 17 -9.797 7.623 -6.984 1.00 0.86 C ATOM 273 CG LYS A 17 -9.009 8.411 -8.045 1.00 1.47 C ATOM 274 CD LYS A 17 -7.609 8.754 -7.517 1.00 2.52 C ATOM 275 CE LYS A 17 -6.754 9.589 -8.474 1.00 3.76 C ATOM 276 NZ LYS A 17 -7.299 10.948 -8.668 1.00 4.25 N ATOM 0 H LYS A 17 -10.871 5.090 -7.812 1.00 0.49 H new ATOM 0 HA LYS A 17 -8.296 6.112 -6.786 1.00 0.57 H new ATOM 0 HB2 LYS A 17 -10.857 7.666 -7.233 1.00 0.86 H new ATOM 0 HB3 LYS A 17 -9.676 8.118 -6.020 1.00 0.86 H new ATOM 0 HG2 LYS A 17 -8.927 7.823 -8.959 1.00 1.47 H new ATOM 0 HG3 LYS A 17 -9.544 9.326 -8.301 1.00 1.47 H new ATOM 0 HD2 LYS A 17 -7.712 9.295 -6.577 1.00 2.52 H new ATOM 0 HD3 LYS A 17 -7.082 7.826 -7.295 1.00 2.52 H new ATOM 0 HE2 LYS A 17 -5.738 9.659 -8.084 1.00 3.76 H new ATOM 0 HE3 LYS A 17 -6.691 9.084 -9.438 1.00 3.76 H new ATOM 0 HZ1 LYS A 17 -6.688 11.477 -9.323 1.00 4.25 H new ATOM 0 HZ2 LYS A 17 -8.258 10.884 -9.065 1.00 4.25 H new ATOM 0 HZ3 LYS A 17 -7.335 11.442 -7.753 1.00 4.25 H new ATOM 290 N ILE A 18 -9.278 4.643 -4.899 1.00 0.33 N ATOM 291 CA ILE A 18 -9.716 4.019 -3.657 1.00 0.34 C ATOM 292 C ILE A 18 -8.674 4.342 -2.577 1.00 0.31 C ATOM 293 O ILE A 18 -7.589 3.753 -2.599 1.00 0.35 O ATOM 294 CB ILE A 18 -9.905 2.502 -3.854 1.00 0.36 C ATOM 295 CG1 ILE A 18 -10.894 2.224 -5.002 1.00 0.40 C ATOM 296 CG2 ILE A 18 -10.410 1.869 -2.547 1.00 0.46 C ATOM 297 CD1 ILE A 18 -11.058 0.727 -5.282 1.00 0.68 C ATOM 0 H ILE A 18 -8.355 4.334 -5.203 1.00 0.33 H new ATOM 0 HA ILE A 18 -10.684 4.410 -3.344 1.00 0.34 H new ATOM 0 HB ILE A 18 -8.945 2.058 -4.117 1.00 0.36 H new ATOM 0 HG12 ILE A 18 -11.865 2.653 -4.753 1.00 0.40 H new ATOM 0 HG13 ILE A 18 -10.547 2.724 -5.906 1.00 0.40 H new ATOM 0 HG21 ILE A 18 -10.543 0.797 -2.690 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -9.683 2.042 -1.754 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.363 2.319 -2.270 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -11.765 0.585 -6.099 1.00 0.68 H new ATOM 0 HD12 ILE A 18 -10.094 0.301 -5.558 1.00 0.68 H new ATOM 0 HD13 ILE A 18 -11.432 0.228 -4.388 1.00 0.68 H new ATOM 309 N PRO A 19 -8.962 5.255 -1.632 1.00 0.27 N ATOM 310 CA PRO A 19 -7.985 5.674 -0.641 1.00 0.27 C ATOM 311 C PRO A 19 -7.543 4.469 0.189 1.00 0.31 C ATOM 312 O PRO A 19 -8.378 3.773 0.764 1.00 0.49 O ATOM 313 CB PRO A 19 -8.667 6.757 0.202 1.00 0.37 C ATOM 314 CG PRO A 19 -10.157 6.467 0.022 1.00 0.38 C ATOM 315 CD PRO A 19 -10.234 5.922 -1.404 1.00 0.32 C ATOM 0 HA PRO A 19 -7.079 6.079 -1.091 1.00 0.27 H new ATOM 0 HB2 PRO A 19 -8.370 6.696 1.249 1.00 0.37 H new ATOM 0 HB3 PRO A 19 -8.408 7.757 -0.145 1.00 0.37 H new ATOM 0 HG2 PRO A 19 -10.517 5.741 0.751 1.00 0.38 H new ATOM 0 HG3 PRO A 19 -10.760 7.367 0.143 1.00 0.38 H new ATOM 0 HD2 PRO A 19 -11.067 5.228 -1.515 1.00 0.32 H new ATOM 0 HD3 PRO A 19 -10.391 6.725 -2.124 1.00 0.32 H new ATOM 323 N SER A 20 -6.235 4.205 0.214 1.00 0.22 N ATOM 324 CA SER A 20 -5.628 3.113 0.956 1.00 0.22 C ATOM 325 C SER A 20 -4.331 3.616 1.587 1.00 0.21 C ATOM 326 O SER A 20 -3.920 4.756 1.373 1.00 0.21 O ATOM 327 CB SER A 20 -5.345 1.925 0.021 1.00 0.26 C ATOM 328 OG SER A 20 -6.444 1.645 -0.822 1.00 0.33 O ATOM 0 H SER A 20 -5.554 4.765 -0.299 1.00 0.22 H new ATOM 0 HA SER A 20 -6.309 2.772 1.736 1.00 0.22 H new ATOM 0 HB2 SER A 20 -4.467 2.143 -0.587 1.00 0.26 H new ATOM 0 HB3 SER A 20 -5.110 1.043 0.616 1.00 0.26 H new ATOM 0 HG SER A 20 -6.582 2.394 -1.439 1.00 0.33 H new ATOM 334 N PHE A 21 -3.671 2.730 2.327 1.00 0.22 N ATOM 335 CA PHE A 21 -2.358 2.915 2.917 1.00 0.21 C ATOM 336 C PHE A 21 -1.490 1.736 2.503 1.00 0.23 C ATOM 337 O PHE A 21 -1.989 0.613 2.413 1.00 0.31 O ATOM 338 CB PHE A 21 -2.454 2.977 4.442 1.00 0.22 C ATOM 339 CG PHE A 21 -3.227 4.163 4.971 1.00 0.21 C ATOM 340 CD1 PHE A 21 -4.628 4.100 5.064 1.00 0.24 C ATOM 341 CD2 PHE A 21 -2.555 5.339 5.345 1.00 0.23 C ATOM 342 CE1 PHE A 21 -5.344 5.168 5.627 1.00 0.30 C ATOM 343 CE2 PHE A 21 -3.269 6.413 5.904 1.00 0.26 C ATOM 344 CZ PHE A 21 -4.662 6.319 6.062 1.00 0.31 C ATOM 0 H PHE A 21 -4.064 1.813 2.540 1.00 0.22 H new ATOM 0 HA PHE A 21 -1.926 3.854 2.570 1.00 0.21 H new ATOM 0 HB2 PHE A 21 -2.925 2.062 4.802 1.00 0.22 H new ATOM 0 HB3 PHE A 21 -1.446 3.001 4.857 1.00 0.22 H new ATOM 0 HD1 PHE A 21 -5.154 3.229 4.702 1.00 0.24 H new ATOM 0 HD2 PHE A 21 -1.487 5.418 5.203 1.00 0.23 H new ATOM 0 HE1 PHE A 21 -6.418 5.106 5.726 1.00 0.30 H new ATOM 0 HE2 PHE A 21 -2.748 7.308 6.211 1.00 0.26 H new ATOM 0 HZ PHE A 21 -5.209 7.131 6.518 1.00 0.31 H new ATOM 354 N TYR A 22 -0.212 1.985 2.219 1.00 0.20 N ATOM 355 CA TYR A 22 0.765 0.963 1.903 1.00 0.22 C ATOM 356 C TYR A 22 2.060 1.316 2.619 1.00 0.19 C ATOM 357 O TYR A 22 2.206 2.438 3.106 1.00 0.22 O ATOM 358 CB TYR A 22 0.996 0.875 0.391 1.00 0.26 C ATOM 359 CG TYR A 22 1.962 1.868 -0.207 1.00 0.32 C ATOM 360 CD1 TYR A 22 1.718 3.249 -0.113 1.00 0.38 C ATOM 361 CD2 TYR A 22 3.145 1.400 -0.814 1.00 0.46 C ATOM 362 CE1 TYR A 22 2.652 4.158 -0.626 1.00 0.52 C ATOM 363 CE2 TYR A 22 4.071 2.308 -1.340 1.00 0.59 C ATOM 364 CZ TYR A 22 3.802 3.684 -1.273 1.00 0.61 C ATOM 365 OH TYR A 22 4.713 4.577 -1.741 1.00 0.78 O ATOM 0 H TYR A 22 0.174 2.929 2.204 1.00 0.20 H new ATOM 0 HA TYR A 22 0.403 -0.011 2.233 1.00 0.22 H new ATOM 0 HB2 TYR A 22 1.353 -0.128 0.159 1.00 0.26 H new ATOM 0 HB3 TYR A 22 0.034 0.994 -0.107 1.00 0.26 H new ATOM 0 HD1 TYR A 22 0.813 3.608 0.354 1.00 0.38 H new ATOM 0 HD2 TYR A 22 3.337 0.339 -0.873 1.00 0.46 H new ATOM 0 HE1 TYR A 22 2.487 5.220 -0.524 1.00 0.52 H new ATOM 0 HE2 TYR A 22 4.985 1.953 -1.794 1.00 0.59 H new ATOM 0 HH TYR A 22 4.420 5.487 -1.525 1.00 0.78 H new ATOM 375 N TYR A 23 3.007 0.380 2.647 1.00 0.20 N ATOM 376 CA TYR A 23 4.319 0.619 3.216 1.00 0.19 C ATOM 377 C TYR A 23 5.290 1.026 2.111 1.00 0.19 C ATOM 378 O TYR A 23 5.634 0.200 1.268 1.00 0.23 O ATOM 379 CB TYR A 23 4.784 -0.613 3.989 1.00 0.21 C ATOM 380 CG TYR A 23 5.991 -0.317 4.849 1.00 0.23 C ATOM 381 CD1 TYR A 23 7.276 -0.366 4.276 1.00 0.27 C ATOM 382 CD2 TYR A 23 5.856 -0.034 6.218 1.00 0.34 C ATOM 383 CE1 TYR A 23 8.411 -0.153 5.075 1.00 0.46 C ATOM 384 CE2 TYR A 23 6.987 0.239 7.004 1.00 0.42 C ATOM 385 CZ TYR A 23 8.267 0.168 6.433 1.00 0.53 C ATOM 386 OH TYR A 23 9.375 0.431 7.180 1.00 0.80 O ATOM 0 H TYR A 23 2.880 -0.561 2.275 1.00 0.20 H new ATOM 0 HA TYR A 23 4.277 1.443 3.929 1.00 0.19 H new ATOM 0 HB2 TYR A 23 3.971 -0.975 4.618 1.00 0.21 H new ATOM 0 HB3 TYR A 23 5.025 -1.412 3.288 1.00 0.21 H new ATOM 0 HD1 TYR A 23 7.389 -0.568 3.221 1.00 0.27 H new ATOM 0 HD2 TYR A 23 4.875 -0.026 6.670 1.00 0.34 H new ATOM 0 HE1 TYR A 23 9.397 -0.237 4.643 1.00 0.46 H new ATOM 0 HE2 TYR A 23 6.872 0.503 8.045 1.00 0.42 H new ATOM 0 HH TYR A 23 9.108 0.637 8.100 1.00 0.80 H new ATOM 396 N LYS A 24 5.758 2.279 2.101 1.00 0.21 N ATOM 397 CA LYS A 24 6.753 2.682 1.123 1.00 0.25 C ATOM 398 C LYS A 24 8.111 2.191 1.613 1.00 0.24 C ATOM 399 O LYS A 24 8.798 2.916 2.326 1.00 0.30 O ATOM 400 CB LYS A 24 6.712 4.201 0.877 1.00 0.33 C ATOM 401 CG LYS A 24 7.720 4.614 -0.218 1.00 0.43 C ATOM 402 CD LYS A 24 7.307 5.841 -1.058 1.00 1.09 C ATOM 403 CE LYS A 24 8.308 7.009 -1.074 1.00 1.36 C ATOM 404 NZ LYS A 24 7.970 8.053 -0.083 1.00 2.82 N ATOM 0 H LYS A 24 5.466 3.012 2.748 1.00 0.21 H new ATOM 0 HA LYS A 24 6.545 2.232 0.152 1.00 0.25 H new ATOM 0 HB2 LYS A 24 5.706 4.497 0.580 1.00 0.33 H new ATOM 0 HB3 LYS A 24 6.940 4.729 1.803 1.00 0.33 H new ATOM 0 HG2 LYS A 24 8.680 4.823 0.254 1.00 0.43 H new ATOM 0 HG3 LYS A 24 7.871 3.768 -0.889 1.00 0.43 H new ATOM 0 HD2 LYS A 24 7.141 5.515 -2.085 1.00 1.09 H new ATOM 0 HD3 LYS A 24 6.353 6.210 -0.682 1.00 1.09 H new ATOM 0 HE2 LYS A 24 9.309 6.629 -0.871 1.00 1.36 H new ATOM 0 HE3 LYS A 24 8.331 7.451 -2.070 1.00 1.36 H new ATOM 0 HZ1 LYS A 24 8.776 8.702 0.027 1.00 2.82 H new ATOM 0 HZ2 LYS A 24 7.139 8.586 -0.410 1.00 2.82 H new ATOM 0 HZ3 LYS A 24 7.758 7.607 0.832 1.00 2.82 H new ATOM 418 N TRP A 25 8.519 0.988 1.201 1.00 0.29 N ATOM 419 CA TRP A 25 9.844 0.431 1.479 1.00 0.34 C ATOM 420 C TRP A 25 10.946 1.445 1.167 1.00 0.39 C ATOM 421 O TRP A 25 11.891 1.612 1.930 1.00 0.46 O ATOM 422 CB TRP A 25 10.036 -0.853 0.667 1.00 0.53 C ATOM 423 CG TRP A 25 11.297 -1.625 0.947 1.00 0.77 C ATOM 424 CD1 TRP A 25 12.412 -1.611 0.182 1.00 1.03 C ATOM 425 CD2 TRP A 25 11.587 -2.563 2.032 1.00 0.91 C ATOM 426 NE1 TRP A 25 13.392 -2.390 0.758 1.00 1.26 N ATOM 427 CE2 TRP A 25 12.938 -3.000 1.907 1.00 1.21 C ATOM 428 CE3 TRP A 25 10.833 -3.130 3.081 1.00 0.92 C ATOM 429 CZ2 TRP A 25 13.528 -3.894 2.813 1.00 1.45 C ATOM 430 CZ3 TRP A 25 11.400 -4.059 3.975 1.00 1.22 C ATOM 431 CH2 TRP A 25 12.754 -4.420 3.859 1.00 1.46 C ATOM 0 H TRP A 25 7.926 0.363 0.655 1.00 0.29 H new ATOM 0 HA TRP A 25 9.912 0.196 2.541 1.00 0.34 H new ATOM 0 HB2 TRP A 25 9.184 -1.507 0.851 1.00 0.53 H new ATOM 0 HB3 TRP A 25 10.018 -0.596 -0.392 1.00 0.53 H new ATOM 0 HD1 TRP A 25 12.519 -1.068 -0.746 1.00 1.03 H new ATOM 0 HE1 TRP A 25 14.334 -2.501 0.382 1.00 1.26 H new ATOM 0 HE3 TRP A 25 9.798 -2.845 3.201 1.00 0.92 H new ATOM 0 HZ2 TRP A 25 14.566 -4.174 2.707 1.00 1.45 H new ATOM 0 HZ3 TRP A 25 10.792 -4.496 4.753 1.00 1.22 H new ATOM 0 HH2 TRP A 25 13.197 -5.100 4.572 1.00 1.46 H new ATOM 442 N LYS A 26 10.795 2.170 0.057 1.00 0.44 N ATOM 443 CA LYS A 26 11.760 3.161 -0.400 1.00 0.56 C ATOM 444 C LYS A 26 11.845 4.385 0.533 1.00 0.74 C ATOM 445 O LYS A 26 12.735 5.217 0.369 1.00 1.18 O ATOM 446 CB LYS A 26 11.411 3.507 -1.857 1.00 0.69 C ATOM 447 CG LYS A 26 12.571 4.168 -2.623 1.00 0.87 C ATOM 448 CD LYS A 26 12.314 4.198 -4.142 1.00 1.80 C ATOM 449 CE LYS A 26 12.512 2.846 -4.859 1.00 2.98 C ATOM 450 NZ LYS A 26 13.936 2.469 -5.003 1.00 3.88 N ATOM 0 H LYS A 26 9.985 2.081 -0.556 1.00 0.44 H new ATOM 0 HA LYS A 26 12.769 2.751 -0.365 1.00 0.56 H new ATOM 0 HB2 LYS A 26 11.114 2.597 -2.378 1.00 0.69 H new ATOM 0 HB3 LYS A 26 10.550 4.176 -1.868 1.00 0.69 H new ATOM 0 HG2 LYS A 26 12.713 5.185 -2.259 1.00 0.87 H new ATOM 0 HG3 LYS A 26 13.495 3.625 -2.422 1.00 0.87 H new ATOM 0 HD2 LYS A 26 11.294 4.540 -4.317 1.00 1.80 H new ATOM 0 HD3 LYS A 26 12.979 4.934 -4.594 1.00 1.80 H new ATOM 0 HE2 LYS A 26 11.990 2.067 -4.303 1.00 2.98 H new ATOM 0 HE3 LYS A 26 12.053 2.895 -5.847 1.00 2.98 H new ATOM 0 HZ1 LYS A 26 14.005 1.553 -5.491 1.00 3.88 H new ATOM 0 HZ2 LYS A 26 14.433 3.195 -5.557 1.00 3.88 H new ATOM 0 HZ3 LYS A 26 14.372 2.393 -4.062 1.00 3.88 H new ATOM 464 N ALA A 27 10.938 4.502 1.511 1.00 0.46 N ATOM 465 CA ALA A 27 10.968 5.488 2.587 1.00 0.53 C ATOM 466 C ALA A 27 11.156 4.823 3.957 1.00 0.53 C ATOM 467 O ALA A 27 11.732 5.445 4.847 1.00 0.81 O ATOM 468 CB ALA A 27 9.681 6.312 2.561 1.00 0.52 C ATOM 0 H ALA A 27 10.130 3.883 1.572 1.00 0.46 H new ATOM 0 HA ALA A 27 11.822 6.146 2.427 1.00 0.53 H new ATOM 0 HB1 ALA A 27 9.704 7.048 3.365 1.00 0.52 H new ATOM 0 HB2 ALA A 27 9.596 6.824 1.602 1.00 0.52 H new ATOM 0 HB3 ALA A 27 8.824 5.653 2.697 1.00 0.52 H new ATOM 474 N LYS A 28 10.723 3.568 4.114 1.00 0.41 N ATOM 475 CA LYS A 28 10.710 2.786 5.345 1.00 0.54 C ATOM 476 C LYS A 28 9.587 3.266 6.278 1.00 0.48 C ATOM 477 O LYS A 28 9.826 3.511 7.459 1.00 0.74 O ATOM 478 CB LYS A 28 12.101 2.725 6.016 1.00 0.84 C ATOM 479 CG LYS A 28 13.121 1.993 5.124 1.00 1.17 C ATOM 480 CD LYS A 28 14.575 2.491 5.201 1.00 2.14 C ATOM 481 CE LYS A 28 14.864 3.712 4.307 1.00 3.88 C ATOM 482 NZ LYS A 28 14.407 4.992 4.891 1.00 5.12 N ATOM 0 H LYS A 28 10.347 3.039 3.327 1.00 0.41 H new ATOM 0 HA LYS A 28 10.482 1.750 5.093 1.00 0.54 H new ATOM 0 HB2 LYS A 28 12.453 3.736 6.220 1.00 0.84 H new ATOM 0 HB3 LYS A 28 12.022 2.215 6.976 1.00 0.84 H new ATOM 0 HG2 LYS A 28 13.107 0.935 5.386 1.00 1.17 H new ATOM 0 HG3 LYS A 28 12.787 2.069 4.089 1.00 1.17 H new ATOM 0 HD2 LYS A 28 14.807 2.747 6.235 1.00 2.14 H new ATOM 0 HD3 LYS A 28 15.243 1.678 4.916 1.00 2.14 H new ATOM 0 HE2 LYS A 28 15.936 3.770 4.120 1.00 3.88 H new ATOM 0 HE3 LYS A 28 14.379 3.568 3.342 1.00 3.88 H new ATOM 0 HZ1 LYS A 28 14.833 5.784 4.368 1.00 5.12 H new ATOM 0 HZ2 LYS A 28 13.371 5.052 4.827 1.00 5.12 H new ATOM 0 HZ3 LYS A 28 14.696 5.041 5.889 1.00 5.12 H new ATOM 496 N GLN A 29 8.354 3.389 5.761 1.00 0.32 N ATOM 497 CA GLN A 29 7.206 3.828 6.548 1.00 0.31 C ATOM 498 C GLN A 29 5.876 3.561 5.834 1.00 0.26 C ATOM 499 O GLN A 29 5.854 3.405 4.614 1.00 0.25 O ATOM 500 CB GLN A 29 7.343 5.314 6.902 1.00 0.36 C ATOM 501 CG GLN A 29 7.598 6.223 5.695 1.00 2.53 C ATOM 502 CD GLN A 29 7.856 7.657 6.148 1.00 2.73 C ATOM 503 OE1 GLN A 29 6.933 8.437 6.347 1.00 3.70 O ATOM 504 NE2 GLN A 29 9.122 8.019 6.316 1.00 2.48 N ATOM 0 H GLN A 29 8.132 3.186 4.786 1.00 0.32 H new ATOM 0 HA GLN A 29 7.196 3.242 7.467 1.00 0.31 H new ATOM 0 HB2 GLN A 29 6.433 5.642 7.405 1.00 0.36 H new ATOM 0 HB3 GLN A 29 8.161 5.433 7.613 1.00 0.36 H new ATOM 0 HG2 GLN A 29 8.454 5.855 5.130 1.00 2.53 H new ATOM 0 HG3 GLN A 29 6.739 6.197 5.025 1.00 2.53 H new ATOM 0 HE21 GLN A 29 9.871 7.349 6.143 1.00 2.48 H new ATOM 0 HE22 GLN A 29 9.346 8.967 6.618 1.00 2.48 H new ATOM 513 N CYS A 30 4.776 3.536 6.600 1.00 0.27 N ATOM 514 CA CYS A 30 3.411 3.422 6.083 1.00 0.27 C ATOM 515 C CYS A 30 2.911 4.798 5.660 1.00 0.30 C ATOM 516 O CYS A 30 3.065 5.742 6.429 1.00 0.32 O ATOM 517 CB CYS A 30 2.472 2.865 7.153 1.00 0.29 C ATOM 518 SG CYS A 30 2.736 1.154 7.647 1.00 0.28 S ATOM 0 H CYS A 30 4.815 3.596 7.617 1.00 0.27 H new ATOM 0 HA CYS A 30 3.422 2.744 5.230 1.00 0.27 H new ATOM 0 HB2 CYS A 30 2.556 3.492 8.040 1.00 0.29 H new ATOM 0 HB3 CYS A 30 1.448 2.961 6.791 1.00 0.29 H new ATOM 523 N LEU A 31 2.300 4.908 4.476 1.00 0.31 N ATOM 524 CA LEU A 31 1.835 6.163 3.892 1.00 0.27 C ATOM 525 C LEU A 31 0.471 5.957 3.218 1.00 0.25 C ATOM 526 O LEU A 31 0.208 4.849 2.741 1.00 0.27 O ATOM 527 CB LEU A 31 2.818 6.631 2.806 1.00 0.28 C ATOM 528 CG LEU A 31 4.296 6.802 3.199 1.00 0.31 C ATOM 529 CD1 LEU A 31 5.055 7.259 1.949 1.00 0.38 C ATOM 530 CD2 LEU A 31 4.523 7.864 4.278 1.00 0.31 C ATOM 0 H LEU A 31 2.111 4.100 3.883 1.00 0.31 H new ATOM 0 HA LEU A 31 1.761 6.901 4.690 1.00 0.27 H new ATOM 0 HB2 LEU A 31 2.771 5.918 1.983 1.00 0.28 H new ATOM 0 HB3 LEU A 31 2.461 7.586 2.421 1.00 0.28 H new ATOM 0 HG LEU A 31 4.639 5.847 3.596 1.00 0.31 H new ATOM 0 HD11 LEU A 31 6.110 7.391 2.191 1.00 0.38 H new ATOM 0 HD12 LEU A 31 4.954 6.507 1.167 1.00 0.38 H new ATOM 0 HD13 LEU A 31 4.642 8.205 1.598 1.00 0.38 H new ATOM 0 HD21 LEU A 31 5.587 7.930 4.505 1.00 0.31 H new ATOM 0 HD22 LEU A 31 4.168 8.830 3.918 1.00 0.31 H new ATOM 0 HD23 LEU A 31 3.976 7.589 5.180 1.00 0.31 H new ATOM 542 N PRO A 32 -0.382 7.000 3.155 1.00 0.23 N ATOM 543 CA PRO A 32 -1.630 6.995 2.397 1.00 0.23 C ATOM 544 C PRO A 32 -1.361 7.084 0.892 1.00 0.25 C ATOM 545 O PRO A 32 -0.292 7.535 0.481 1.00 0.32 O ATOM 546 CB PRO A 32 -2.384 8.250 2.849 1.00 0.28 C ATOM 547 CG PRO A 32 -1.247 9.218 3.173 1.00 0.37 C ATOM 548 CD PRO A 32 -0.195 8.297 3.790 1.00 0.26 C ATOM 0 HA PRO A 32 -2.191 6.077 2.573 1.00 0.23 H new ATOM 0 HB2 PRO A 32 -3.036 8.637 2.065 1.00 0.28 H new ATOM 0 HB3 PRO A 32 -3.012 8.055 3.718 1.00 0.28 H new ATOM 0 HG2 PRO A 32 -0.874 9.719 2.280 1.00 0.37 H new ATOM 0 HG3 PRO A 32 -1.562 9.997 3.868 1.00 0.37 H new ATOM 0 HD2 PRO A 32 0.811 8.678 3.612 1.00 0.26 H new ATOM 0 HD3 PRO A 32 -0.323 8.226 4.870 1.00 0.26 H new ATOM 556 N PHE A 33 -2.349 6.701 0.073 1.00 0.21 N ATOM 557 CA PHE A 33 -2.354 6.875 -1.377 1.00 0.22 C ATOM 558 C PHE A 33 -3.745 6.511 -1.914 1.00 0.19 C ATOM 559 O PHE A 33 -4.596 6.082 -1.137 1.00 0.22 O ATOM 560 CB PHE A 33 -1.273 6.005 -2.040 1.00 0.25 C ATOM 561 CG PHE A 33 -1.571 4.516 -2.061 1.00 0.28 C ATOM 562 CD1 PHE A 33 -1.685 3.792 -0.862 1.00 0.33 C ATOM 563 CD2 PHE A 33 -1.708 3.845 -3.289 1.00 0.44 C ATOM 564 CE1 PHE A 33 -1.905 2.408 -0.901 1.00 0.46 C ATOM 565 CE2 PHE A 33 -1.834 2.448 -3.326 1.00 0.56 C ATOM 566 CZ PHE A 33 -1.917 1.728 -2.125 1.00 0.55 C ATOM 0 H PHE A 33 -3.194 6.246 0.418 1.00 0.21 H new ATOM 0 HA PHE A 33 -2.129 7.914 -1.616 1.00 0.22 H new ATOM 0 HB2 PHE A 33 -1.132 6.346 -3.065 1.00 0.25 H new ATOM 0 HB3 PHE A 33 -0.329 6.164 -1.518 1.00 0.25 H new ATOM 0 HD1 PHE A 33 -1.603 4.301 0.087 1.00 0.33 H new ATOM 0 HD2 PHE A 33 -1.716 4.409 -4.210 1.00 0.44 H new ATOM 0 HE1 PHE A 33 -2.066 1.864 0.018 1.00 0.46 H new ATOM 0 HE2 PHE A 33 -1.867 1.930 -4.273 1.00 0.56 H new ATOM 0 HZ PHE A 33 -1.990 0.651 -2.144 1.00 0.55 H new ATOM 576 N ASP A 34 -3.962 6.634 -3.229 1.00 0.19 N ATOM 577 CA ASP A 34 -5.125 6.067 -3.899 1.00 0.25 C ATOM 578 C ASP A 34 -4.676 4.787 -4.583 1.00 0.36 C ATOM 579 O ASP A 34 -3.756 4.827 -5.397 1.00 0.52 O ATOM 580 CB ASP A 34 -5.676 7.020 -4.966 1.00 0.38 C ATOM 581 CG ASP A 34 -6.811 7.879 -4.441 1.00 0.60 C ATOM 582 OD1 ASP A 34 -7.887 7.292 -4.195 1.00 2.07 O ATOM 583 OD2 ASP A 34 -6.607 9.109 -4.375 1.00 1.53 O ATOM 0 H ASP A 34 -3.330 7.133 -3.855 1.00 0.19 H new ATOM 0 HA ASP A 34 -5.910 5.887 -3.165 1.00 0.25 H new ATOM 0 HB2 ASP A 34 -4.873 7.663 -5.325 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -6.027 6.441 -5.820 1.00 0.38 H new ATOM 588 N TYR A 35 -5.338 3.671 -4.294 1.00 0.31 N ATOM 589 CA TYR A 35 -5.251 2.481 -5.118 1.00 0.28 C ATOM 590 C TYR A 35 -6.167 2.654 -6.320 1.00 0.27 C ATOM 591 O TYR A 35 -7.156 3.384 -6.243 1.00 0.32 O ATOM 592 CB TYR A 35 -5.685 1.264 -4.298 1.00 0.27 C ATOM 593 CG TYR A 35 -5.660 -0.073 -5.031 1.00 0.27 C ATOM 594 CD1 TYR A 35 -4.548 -0.431 -5.811 1.00 0.32 C ATOM 595 CD2 TYR A 35 -6.704 -1.004 -4.864 1.00 0.32 C ATOM 596 CE1 TYR A 35 -4.512 -1.656 -6.491 1.00 0.37 C ATOM 597 CE2 TYR A 35 -6.609 -2.283 -5.448 1.00 0.38 C ATOM 598 CZ TYR A 35 -5.537 -2.590 -6.301 1.00 0.39 C ATOM 599 OH TYR A 35 -5.485 -3.785 -6.959 1.00 0.55 O ATOM 0 H TYR A 35 -5.948 3.571 -3.482 1.00 0.31 H new ATOM 0 HA TYR A 35 -4.226 2.330 -5.458 1.00 0.28 H new ATOM 0 HB2 TYR A 35 -5.039 1.190 -3.423 1.00 0.27 H new ATOM 0 HB3 TYR A 35 -6.697 1.438 -3.933 1.00 0.27 H new ATOM 0 HD1 TYR A 35 -3.710 0.246 -5.888 1.00 0.32 H new ATOM 0 HD2 TYR A 35 -7.578 -0.737 -4.288 1.00 0.32 H new ATOM 0 HE1 TYR A 35 -3.695 -1.879 -7.161 1.00 0.37 H new ATOM 0 HE2 TYR A 35 -7.362 -3.028 -5.239 1.00 0.38 H new ATOM 0 HH TYR A 35 -6.395 -4.093 -7.150 1.00 0.55 H new ATOM 609 N SER A 36 -5.876 1.935 -7.407 1.00 0.30 N ATOM 610 CA SER A 36 -6.844 1.783 -8.466 1.00 0.42 C ATOM 611 C SER A 36 -7.876 0.737 -8.040 1.00 0.56 C ATOM 612 O SER A 36 -8.983 1.068 -7.630 1.00 1.02 O ATOM 613 CB SER A 36 -6.141 1.453 -9.788 1.00 0.43 C ATOM 614 OG SER A 36 -5.527 0.175 -9.821 1.00 0.39 O ATOM 0 H SER A 36 -4.987 1.460 -7.565 1.00 0.30 H new ATOM 0 HA SER A 36 -7.379 2.716 -8.643 1.00 0.42 H new ATOM 0 HB2 SER A 36 -6.868 1.514 -10.598 1.00 0.43 H new ATOM 0 HB3 SER A 36 -5.383 2.212 -9.982 1.00 0.43 H new ATOM 0 HG SER A 36 -4.699 0.196 -9.297 1.00 0.39 H new ATOM 620 N GLY A 37 -7.513 -0.537 -8.161 1.00 0.52 N ATOM 621 CA GLY A 37 -8.437 -1.654 -8.071 1.00 0.58 C ATOM 622 C GLY A 37 -7.819 -2.863 -8.758 1.00 0.58 C ATOM 623 O GLY A 37 -7.843 -3.973 -8.228 1.00 0.99 O ATOM 0 H GLY A 37 -6.548 -0.823 -8.328 1.00 0.52 H new ATOM 0 HA2 GLY A 37 -8.651 -1.883 -7.027 1.00 0.58 H new ATOM 0 HA3 GLY A 37 -9.386 -1.397 -8.542 1.00 0.58 H new ATOM 627 N CYS A 38 -7.224 -2.621 -9.925 1.00 0.47 N ATOM 628 CA CYS A 38 -6.644 -3.635 -10.789 1.00 0.54 C ATOM 629 C CYS A 38 -5.154 -3.782 -10.475 1.00 0.49 C ATOM 630 O CYS A 38 -4.497 -2.812 -10.110 1.00 0.97 O ATOM 631 CB CYS A 38 -6.846 -3.200 -12.245 1.00 0.95 C ATOM 632 SG CYS A 38 -8.528 -2.645 -12.656 1.00 1.11 S ATOM 0 H CYS A 38 -7.132 -1.678 -10.304 1.00 0.47 H new ATOM 0 HA CYS A 38 -7.126 -4.599 -10.626 1.00 0.54 H new ATOM 0 HB2 CYS A 38 -6.149 -2.392 -12.467 1.00 0.95 H new ATOM 0 HB3 CYS A 38 -6.585 -4.034 -12.897 1.00 0.95 H new ATOM 637 N GLY A 39 -4.606 -4.985 -10.664 1.00 0.53 N ATOM 638 CA GLY A 39 -3.168 -5.237 -10.686 1.00 0.59 C ATOM 639 C GLY A 39 -2.382 -4.760 -9.457 1.00 0.72 C ATOM 640 O GLY A 39 -1.189 -4.466 -9.588 1.00 1.42 O ATOM 0 H GLY A 39 -5.164 -5.827 -10.809 1.00 0.53 H new ATOM 0 HA2 GLY A 39 -3.009 -6.309 -10.801 1.00 0.59 H new ATOM 0 HA3 GLY A 39 -2.749 -4.756 -11.570 1.00 0.59 H new ATOM 644 N GLY A 40 -3.010 -4.696 -8.280 1.00 0.60 N ATOM 645 CA GLY A 40 -2.336 -4.321 -7.048 1.00 0.58 C ATOM 646 C GLY A 40 -1.547 -5.487 -6.460 1.00 0.80 C ATOM 647 O GLY A 40 -1.878 -6.650 -6.670 1.00 1.88 O ATOM 0 H GLY A 40 -4.001 -4.904 -8.161 1.00 0.60 H new ATOM 0 HA2 GLY A 40 -1.662 -3.486 -7.241 1.00 0.58 H new ATOM 0 HA3 GLY A 40 -3.071 -3.976 -6.321 1.00 0.58 H new ATOM 651 N ASN A 41 -0.507 -5.153 -5.694 1.00 0.51 N ATOM 652 CA ASN A 41 0.245 -6.089 -4.861 1.00 0.41 C ATOM 653 C ASN A 41 -0.422 -6.282 -3.491 1.00 0.36 C ATOM 654 O ASN A 41 -1.474 -5.699 -3.222 1.00 0.45 O ATOM 655 CB ASN A 41 1.699 -5.604 -4.737 1.00 0.41 C ATOM 656 CG ASN A 41 1.858 -4.212 -4.129 1.00 0.40 C ATOM 657 OD1 ASN A 41 1.004 -3.735 -3.389 1.00 0.48 O ATOM 658 ND2 ASN A 41 2.932 -3.527 -4.499 1.00 0.46 N ATOM 0 H ASN A 41 -0.156 -4.197 -5.635 1.00 0.51 H new ATOM 0 HA ASN A 41 0.249 -7.070 -5.337 1.00 0.41 H new ATOM 0 HB2 ASN A 41 2.255 -6.317 -4.128 1.00 0.41 H new ATOM 0 HB3 ASN A 41 2.154 -5.607 -5.727 1.00 0.41 H new ATOM 0 HD21 ASN A 41 3.067 -2.572 -4.167 1.00 0.46 H new ATOM 0 HD22 ASN A 41 3.622 -3.955 -5.116 1.00 0.46 H new ATOM 665 N ALA A 42 0.203 -7.067 -2.608 1.00 0.30 N ATOM 666 CA ALA A 42 -0.297 -7.307 -1.252 1.00 0.29 C ATOM 667 C ALA A 42 -0.036 -6.133 -0.302 1.00 0.29 C ATOM 668 O ALA A 42 -0.587 -6.103 0.796 1.00 0.50 O ATOM 669 CB ALA A 42 0.325 -8.597 -0.701 1.00 0.34 C ATOM 0 H ALA A 42 1.074 -7.556 -2.815 1.00 0.30 H new ATOM 0 HA ALA A 42 -1.380 -7.412 -1.315 1.00 0.29 H new ATOM 0 HB1 ALA A 42 -0.046 -8.778 0.308 1.00 0.34 H new ATOM 0 HB2 ALA A 42 0.053 -9.435 -1.343 1.00 0.34 H new ATOM 0 HB3 ALA A 42 1.410 -8.496 -0.676 1.00 0.34 H new ATOM 675 N ASN A 43 0.796 -5.165 -0.693 1.00 0.27 N ATOM 676 CA ASN A 43 1.133 -4.042 0.173 1.00 0.27 C ATOM 677 C ASN A 43 -0.025 -3.038 0.180 1.00 0.30 C ATOM 678 O ASN A 43 0.076 -1.987 -0.448 1.00 0.40 O ATOM 679 CB ASN A 43 2.446 -3.403 -0.314 1.00 0.29 C ATOM 680 CG ASN A 43 3.111 -2.535 0.744 1.00 0.25 C ATOM 681 OD1 ASN A 43 2.549 -2.270 1.802 1.00 0.26 O ATOM 682 ND2 ASN A 43 4.316 -2.062 0.449 1.00 0.26 N ATOM 0 H ASN A 43 1.248 -5.140 -1.607 1.00 0.27 H new ATOM 0 HA ASN A 43 1.284 -4.381 1.198 1.00 0.27 H new ATOM 0 HB2 ASN A 43 3.136 -4.190 -0.617 1.00 0.29 H new ATOM 0 HB3 ASN A 43 2.244 -2.798 -1.198 1.00 0.29 H new ATOM 0 HD21 ASN A 43 4.803 -1.458 1.111 1.00 0.26 H new ATOM 0 HD22 ASN A 43 4.755 -2.302 -0.440 1.00 0.26 H new ATOM 689 N ARG A 44 -1.159 -3.372 0.809 1.00 0.28 N ATOM 690 CA ARG A 44 -2.344 -2.519 0.740 1.00 0.27 C ATOM 691 C ARG A 44 -3.301 -2.734 1.909 1.00 0.26 C ATOM 692 O ARG A 44 -3.745 -3.855 2.145 1.00 0.40 O ATOM 693 CB ARG A 44 -3.048 -2.785 -0.589 1.00 0.45 C ATOM 694 CG ARG A 44 -3.940 -1.606 -0.993 1.00 0.30 C ATOM 695 CD ARG A 44 -4.497 -1.735 -2.418 1.00 0.49 C ATOM 696 NE ARG A 44 -3.658 -2.574 -3.283 1.00 0.86 N ATOM 697 CZ ARG A 44 -2.455 -2.217 -3.749 1.00 2.46 C ATOM 698 NH1 ARG A 44 -2.165 -0.949 -4.014 1.00 3.64 N ATOM 699 NH2 ARG A 44 -1.527 -3.151 -3.898 1.00 3.15 N ATOM 0 H ARG A 44 -1.277 -4.219 1.365 1.00 0.28 H new ATOM 0 HA ARG A 44 -2.023 -1.479 0.806 1.00 0.27 H new ATOM 0 HB2 ARG A 44 -2.306 -2.965 -1.366 1.00 0.45 H new ATOM 0 HB3 ARG A 44 -3.651 -3.689 -0.509 1.00 0.45 H new ATOM 0 HG2 ARG A 44 -4.770 -1.528 -0.290 1.00 0.30 H new ATOM 0 HG3 ARG A 44 -3.368 -0.681 -0.915 1.00 0.30 H new ATOM 0 HD2 ARG A 44 -5.501 -2.157 -2.374 1.00 0.49 H new ATOM 0 HD3 ARG A 44 -4.587 -0.742 -2.859 1.00 0.49 H new ATOM 0 HE ARG A 44 -4.016 -3.492 -3.547 1.00 0.86 H new ATOM 0 HH11 ARG A 44 -2.866 -0.223 -3.863 1.00 3.64 H new ATOM 0 HH12 ARG A 44 -1.241 -0.700 -4.368 1.00 3.64 H new ATOM 0 HH21 ARG A 44 -1.736 -4.120 -3.659 1.00 3.15 H new ATOM 0 HH22 ARG A 44 -0.604 -2.901 -4.252 1.00 3.15 H new ATOM 713 N PHE A 45 -3.636 -1.647 2.607 1.00 0.22 N ATOM 714 CA PHE A 45 -4.420 -1.647 3.831 1.00 0.29 C ATOM 715 C PHE A 45 -5.385 -0.471 3.815 1.00 0.26 C ATOM 716 O PHE A 45 -5.023 0.629 3.413 1.00 0.29 O ATOM 717 CB PHE A 45 -3.460 -1.588 5.019 1.00 0.39 C ATOM 718 CG PHE A 45 -2.462 -2.735 5.019 1.00 0.58 C ATOM 719 CD1 PHE A 45 -2.913 -4.039 5.297 1.00 0.98 C ATOM 720 CD2 PHE A 45 -1.184 -2.555 4.452 1.00 0.59 C ATOM 721 CE1 PHE A 45 -2.078 -5.144 5.069 1.00 1.37 C ATOM 722 CE2 PHE A 45 -0.344 -3.661 4.229 1.00 0.87 C ATOM 723 CZ PHE A 45 -0.793 -4.956 4.537 1.00 1.31 C ATOM 0 H PHE A 45 -3.355 -0.710 2.319 1.00 0.22 H new ATOM 0 HA PHE A 45 -5.017 -2.555 3.915 1.00 0.29 H new ATOM 0 HB2 PHE A 45 -2.920 -0.641 4.999 1.00 0.39 H new ATOM 0 HB3 PHE A 45 -4.033 -1.609 5.946 1.00 0.39 H new ATOM 0 HD1 PHE A 45 -3.908 -4.190 5.688 1.00 0.98 H new ATOM 0 HD2 PHE A 45 -0.848 -1.563 4.188 1.00 0.59 H new ATOM 0 HE1 PHE A 45 -2.425 -6.140 5.303 1.00 1.37 H new ATOM 0 HE2 PHE A 45 0.645 -3.515 3.821 1.00 0.87 H new ATOM 0 HZ PHE A 45 -0.150 -5.806 4.365 1.00 1.31 H new ATOM 733 N LYS A 46 -6.624 -0.712 4.243 1.00 0.41 N ATOM 734 CA LYS A 46 -7.642 0.326 4.338 1.00 0.45 C ATOM 735 C LYS A 46 -7.267 1.370 5.394 1.00 0.45 C ATOM 736 O LYS A 46 -7.722 2.508 5.328 1.00 0.50 O ATOM 737 CB LYS A 46 -9.014 -0.302 4.628 1.00 0.50 C ATOM 738 CG LYS A 46 -9.013 -1.285 5.811 1.00 1.96 C ATOM 739 CD LYS A 46 -10.446 -1.515 6.308 1.00 2.80 C ATOM 740 CE LYS A 46 -10.434 -2.347 7.599 1.00 4.66 C ATOM 741 NZ LYS A 46 -11.770 -2.410 8.229 1.00 5.71 N ATOM 0 H LYS A 46 -6.947 -1.635 4.533 1.00 0.41 H new ATOM 0 HA LYS A 46 -7.702 0.844 3.381 1.00 0.45 H new ATOM 0 HB2 LYS A 46 -9.731 0.494 4.830 1.00 0.50 H new ATOM 0 HB3 LYS A 46 -9.360 -0.824 3.735 1.00 0.50 H new ATOM 0 HG2 LYS A 46 -8.569 -2.233 5.506 1.00 1.96 H new ATOM 0 HG3 LYS A 46 -8.398 -0.891 6.620 1.00 1.96 H new ATOM 0 HD2 LYS A 46 -10.934 -0.557 6.489 1.00 2.80 H new ATOM 0 HD3 LYS A 46 -11.026 -2.029 5.541 1.00 2.80 H new ATOM 0 HE2 LYS A 46 -10.090 -3.357 7.376 1.00 4.66 H new ATOM 0 HE3 LYS A 46 -9.722 -1.915 8.302 1.00 4.66 H new ATOM 0 HZ1 LYS A 46 -11.718 -2.981 9.097 1.00 5.71 H new ATOM 0 HZ2 LYS A 46 -12.088 -1.448 8.465 1.00 5.71 H new ATOM 0 HZ3 LYS A 46 -12.445 -2.845 7.568 1.00 5.71 H new ATOM 755 N THR A 47 -6.457 0.972 6.376 1.00 0.42 N ATOM 756 CA THR A 47 -6.064 1.790 7.511 1.00 0.37 C ATOM 757 C THR A 47 -4.545 1.934 7.499 1.00 0.43 C ATOM 758 O THR A 47 -3.833 1.060 6.996 1.00 0.60 O ATOM 759 CB THR A 47 -6.485 1.070 8.797 1.00 0.44 C ATOM 760 OG1 THR A 47 -5.997 -0.248 8.712 1.00 0.87 O ATOM 761 CG2 THR A 47 -7.995 1.085 9.034 1.00 0.44 C ATOM 0 H THR A 47 -6.046 0.039 6.398 1.00 0.42 H new ATOM 0 HA THR A 47 -6.535 2.772 7.459 1.00 0.37 H new ATOM 0 HB THR A 47 -6.063 1.595 9.654 1.00 0.44 H new ATOM 0 HG1 THR A 47 -6.588 -0.849 9.212 1.00 0.87 H new ATOM 0 HG21 THR A 47 -8.223 0.558 9.961 1.00 0.44 H new ATOM 0 HG22 THR A 47 -8.342 2.116 9.108 1.00 0.44 H new ATOM 0 HG23 THR A 47 -8.499 0.591 8.203 1.00 0.44 H new ATOM 769 N ILE A 48 -4.045 3.002 8.123 1.00 0.34 N ATOM 770 CA ILE A 48 -2.642 3.058 8.498 1.00 0.32 C ATOM 771 C ILE A 48 -2.376 1.994 9.545 1.00 0.42 C ATOM 772 O ILE A 48 -1.298 1.421 9.537 1.00 0.48 O ATOM 773 CB ILE A 48 -2.241 4.471 8.973 1.00 0.31 C ATOM 774 CG1 ILE A 48 -0.719 4.664 9.038 1.00 0.58 C ATOM 775 CG2 ILE A 48 -2.810 4.801 10.354 1.00 0.39 C ATOM 776 CD1 ILE A 48 -0.161 5.060 7.676 1.00 1.19 C ATOM 0 H ILE A 48 -4.588 3.828 8.375 1.00 0.34 H new ATOM 0 HA ILE A 48 -2.019 2.852 7.628 1.00 0.32 H new ATOM 0 HB ILE A 48 -2.662 5.144 8.226 1.00 0.31 H new ATOM 0 HG12 ILE A 48 -0.477 5.433 9.772 1.00 0.58 H new ATOM 0 HG13 ILE A 48 -0.246 3.742 9.375 1.00 0.58 H new ATOM 0 HG21 ILE A 48 -2.501 5.805 10.645 1.00 0.39 H new ATOM 0 HG22 ILE A 48 -3.898 4.752 10.320 1.00 0.39 H new ATOM 0 HG23 ILE A 48 -2.437 4.081 11.083 1.00 0.39 H new ATOM 0 HD11 ILE A 48 0.919 5.191 7.749 1.00 1.19 H new ATOM 0 HD12 ILE A 48 -0.384 4.278 6.950 1.00 1.19 H new ATOM 0 HD13 ILE A 48 -0.619 5.995 7.353 1.00 1.19 H new ATOM 788 N GLU A 49 -3.324 1.707 10.434 1.00 0.50 N ATOM 789 CA GLU A 49 -3.115 0.756 11.502 1.00 0.65 C ATOM 790 C GLU A 49 -2.806 -0.635 10.968 1.00 0.61 C ATOM 791 O GLU A 49 -1.856 -1.254 11.442 1.00 0.60 O ATOM 792 CB GLU A 49 -4.343 0.725 12.422 1.00 0.95 C ATOM 793 CG GLU A 49 -4.549 2.007 13.243 1.00 1.54 C ATOM 794 CD GLU A 49 -4.954 3.234 12.435 1.00 2.99 C ATOM 795 OE1 GLU A 49 -5.472 3.041 11.312 1.00 3.93 O ATOM 796 OE2 GLU A 49 -4.687 4.346 12.930 1.00 4.00 O ATOM 0 H GLU A 49 -4.252 2.130 10.427 1.00 0.50 H new ATOM 0 HA GLU A 49 -2.247 1.079 12.076 1.00 0.65 H new ATOM 0 HB2 GLU A 49 -5.232 0.548 11.816 1.00 0.95 H new ATOM 0 HB3 GLU A 49 -4.250 -0.119 13.105 1.00 0.95 H new ATOM 0 HG2 GLU A 49 -5.314 1.819 13.996 1.00 1.54 H new ATOM 0 HG3 GLU A 49 -3.625 2.231 13.776 1.00 1.54 H new ATOM 803 N GLU A 50 -3.564 -1.142 9.990 1.00 0.62 N ATOM 804 CA GLU A 50 -3.267 -2.470 9.472 1.00 0.61 C ATOM 805 C GLU A 50 -1.862 -2.475 8.849 1.00 0.53 C ATOM 806 O GLU A 50 -1.124 -3.438 9.042 1.00 0.68 O ATOM 807 CB GLU A 50 -4.342 -2.944 8.480 1.00 0.72 C ATOM 808 CG GLU A 50 -5.500 -3.776 9.060 1.00 1.29 C ATOM 809 CD GLU A 50 -6.310 -3.117 10.172 1.00 2.41 C ATOM 810 OE1 GLU A 50 -7.166 -2.266 9.846 1.00 3.49 O ATOM 811 OE2 GLU A 50 -6.096 -3.533 11.333 1.00 3.38 O ATOM 0 H GLU A 50 -4.358 -0.670 9.558 1.00 0.62 H new ATOM 0 HA GLU A 50 -3.280 -3.183 10.297 1.00 0.61 H new ATOM 0 HB2 GLU A 50 -4.765 -2.066 7.992 1.00 0.72 H new ATOM 0 HB3 GLU A 50 -3.853 -3.535 7.705 1.00 0.72 H new ATOM 0 HG2 GLU A 50 -6.179 -4.032 8.247 1.00 1.29 H new ATOM 0 HG3 GLU A 50 -5.092 -4.712 9.441 1.00 1.29 H new ATOM 818 N CYS A 51 -1.451 -1.408 8.151 1.00 0.33 N ATOM 819 CA CYS A 51 -0.080 -1.337 7.650 1.00 0.24 C ATOM 820 C CYS A 51 0.917 -1.332 8.803 1.00 0.21 C ATOM 821 O CYS A 51 1.831 -2.161 8.856 1.00 0.21 O ATOM 822 CB CYS A 51 0.139 -0.129 6.728 1.00 0.23 C ATOM 823 SG CYS A 51 1.833 0.046 6.134 1.00 0.25 S ATOM 0 H CYS A 51 -2.035 -0.602 7.926 1.00 0.33 H new ATOM 0 HA CYS A 51 0.090 -2.230 7.049 1.00 0.24 H new ATOM 0 HB2 CYS A 51 -0.528 -0.214 5.870 1.00 0.23 H new ATOM 0 HB3 CYS A 51 -0.143 0.778 7.262 1.00 0.23 H new ATOM 828 N ARG A 52 0.738 -0.395 9.737 1.00 0.27 N ATOM 829 CA ARG A 52 1.674 -0.181 10.820 1.00 0.34 C ATOM 830 C ARG A 52 1.840 -1.468 11.614 1.00 0.33 C ATOM 831 O ARG A 52 2.959 -1.887 11.857 1.00 0.36 O ATOM 832 CB ARG A 52 1.196 1.003 11.671 1.00 0.50 C ATOM 833 CG ARG A 52 2.285 1.473 12.644 1.00 0.68 C ATOM 834 CD ARG A 52 1.882 2.765 13.367 1.00 1.09 C ATOM 835 NE ARG A 52 1.761 3.897 12.431 1.00 0.92 N ATOM 836 CZ ARG A 52 1.641 5.187 12.786 1.00 1.88 C ATOM 837 NH1 ARG A 52 1.590 5.521 14.079 1.00 2.34 N ATOM 838 NH2 ARG A 52 1.582 6.137 11.844 1.00 2.86 N ATOM 0 H ARG A 52 -0.065 0.233 9.755 1.00 0.27 H new ATOM 0 HA ARG A 52 2.662 0.078 10.438 1.00 0.34 H new ATOM 0 HB2 ARG A 52 0.908 1.828 11.019 1.00 0.50 H new ATOM 0 HB3 ARG A 52 0.307 0.714 12.231 1.00 0.50 H new ATOM 0 HG2 ARG A 52 2.479 0.691 13.378 1.00 0.68 H new ATOM 0 HG3 ARG A 52 3.214 1.636 12.098 1.00 0.68 H new ATOM 0 HD2 ARG A 52 0.932 2.614 13.880 1.00 1.09 H new ATOM 0 HD3 ARG A 52 2.623 3.001 14.131 1.00 1.09 H new ATOM 0 HE ARG A 52 1.769 3.684 11.434 1.00 0.92 H new ATOM 0 HH11 ARG A 52 1.642 4.797 14.795 1.00 2.34 H new ATOM 0 HH12 ARG A 52 1.499 6.500 14.350 1.00 2.34 H new ATOM 0 HH21 ARG A 52 1.628 5.881 10.858 1.00 2.86 H new ATOM 0 HH22 ARG A 52 1.491 7.117 12.113 1.00 2.86 H new ATOM 852 N ARG A 53 0.739 -2.124 11.969 1.00 0.36 N ATOM 853 CA ARG A 53 0.770 -3.306 12.819 1.00 0.42 C ATOM 854 C ARG A 53 1.358 -4.521 12.084 1.00 0.39 C ATOM 855 O ARG A 53 1.746 -5.493 12.726 1.00 0.58 O ATOM 856 CB ARG A 53 -0.638 -3.559 13.380 1.00 0.55 C ATOM 857 CG ARG A 53 -1.572 -4.246 12.384 1.00 2.46 C ATOM 858 CD ARG A 53 -1.682 -5.767 12.615 1.00 3.70 C ATOM 859 NE ARG A 53 -2.853 -6.110 13.444 1.00 4.17 N ATOM 860 CZ ARG A 53 -4.118 -5.838 13.078 1.00 5.51 C ATOM 861 NH1 ARG A 53 -4.350 -5.402 11.843 1.00 6.64 N ATOM 862 NH2 ARG A 53 -5.135 -5.972 13.935 1.00 6.24 N ATOM 0 H ARG A 53 -0.198 -1.850 11.675 1.00 0.36 H new ATOM 0 HA ARG A 53 1.440 -3.133 13.661 1.00 0.42 H new ATOM 0 HB2 ARG A 53 -0.559 -4.174 14.277 1.00 0.55 H new ATOM 0 HB3 ARG A 53 -1.077 -2.608 13.683 1.00 0.55 H new ATOM 0 HG2 ARG A 53 -2.564 -3.800 12.457 1.00 2.46 H new ATOM 0 HG3 ARG A 53 -1.213 -4.062 11.371 1.00 2.46 H new ATOM 0 HD2 ARG A 53 -1.755 -6.277 11.654 1.00 3.70 H new ATOM 0 HD3 ARG A 53 -0.775 -6.128 13.100 1.00 3.70 H new ATOM 0 HE ARG A 53 -2.696 -6.576 14.338 1.00 4.17 H new ATOM 0 HH11 ARG A 53 -3.575 -5.279 11.191 1.00 6.64 H new ATOM 0 HH12 ARG A 53 -5.303 -5.191 11.547 1.00 6.64 H new ATOM 0 HH21 ARG A 53 -4.960 -6.286 14.889 1.00 6.24 H new ATOM 0 HH22 ARG A 53 -6.086 -5.760 13.635 1.00 6.24 H new ATOM 876 N THR A 54 1.385 -4.492 10.746 1.00 0.32 N ATOM 877 CA THR A 54 1.973 -5.560 9.950 1.00 0.37 C ATOM 878 C THR A 54 3.481 -5.354 9.826 1.00 0.36 C ATOM 879 O THR A 54 4.261 -6.265 10.095 1.00 0.48 O ATOM 880 CB THR A 54 1.303 -5.609 8.570 1.00 0.42 C ATOM 881 OG1 THR A 54 -0.063 -5.926 8.729 1.00 0.48 O ATOM 882 CG2 THR A 54 1.914 -6.675 7.662 1.00 0.56 C ATOM 0 H THR A 54 0.999 -3.727 10.192 1.00 0.32 H new ATOM 0 HA THR A 54 1.805 -6.516 10.446 1.00 0.37 H new ATOM 0 HB THR A 54 1.447 -4.631 8.111 1.00 0.42 H new ATOM 0 HG1 THR A 54 -0.591 -5.100 8.744 1.00 0.48 H new ATOM 0 HG21 THR A 54 1.404 -6.668 6.699 1.00 0.56 H new ATOM 0 HG22 THR A 54 2.973 -6.463 7.514 1.00 0.56 H new ATOM 0 HG23 THR A 54 1.801 -7.655 8.125 1.00 0.56 H new ATOM 890 N CYS A 55 3.901 -4.178 9.350 1.00 0.30 N ATOM 891 CA CYS A 55 5.309 -3.953 9.042 1.00 0.35 C ATOM 892 C CYS A 55 6.093 -3.545 10.292 1.00 0.33 C ATOM 893 O CYS A 55 7.271 -3.889 10.405 1.00 0.52 O ATOM 894 CB CYS A 55 5.476 -2.918 7.925 1.00 0.50 C ATOM 895 SG CYS A 55 5.083 -3.464 6.236 1.00 1.70 S ATOM 0 H CYS A 55 3.292 -3.379 9.173 1.00 0.30 H new ATOM 0 HA CYS A 55 5.721 -4.897 8.684 1.00 0.35 H new ATOM 0 HB2 CYS A 55 4.846 -2.060 8.160 1.00 0.50 H new ATOM 0 HB3 CYS A 55 6.508 -2.568 7.937 1.00 0.50 H new ATOM 900 N VAL A 56 5.448 -2.799 11.192 1.00 0.45 N ATOM 901 CA VAL A 56 6.007 -2.202 12.400 1.00 0.47 C ATOM 902 C VAL A 56 5.340 -2.873 13.615 1.00 0.58 C ATOM 903 O VAL A 56 4.419 -3.675 13.463 1.00 0.80 O ATOM 904 CB VAL A 56 5.769 -0.668 12.358 1.00 0.43 C ATOM 905 CG1 VAL A 56 6.580 0.115 13.398 1.00 0.54 C ATOM 906 CG2 VAL A 56 6.066 -0.084 10.965 1.00 0.42 C ATOM 0 H VAL A 56 4.457 -2.584 11.086 1.00 0.45 H new ATOM 0 HA VAL A 56 7.083 -2.361 12.473 1.00 0.47 H new ATOM 0 HB VAL A 56 4.713 -0.550 12.599 1.00 0.43 H new ATOM 0 HG11 VAL A 56 6.360 1.178 13.306 1.00 0.54 H new ATOM 0 HG12 VAL A 56 6.314 -0.225 14.399 1.00 0.54 H new ATOM 0 HG13 VAL A 56 7.644 -0.051 13.230 1.00 0.54 H new ATOM 0 HG21 VAL A 56 5.888 0.991 10.976 1.00 0.42 H new ATOM 0 HG22 VAL A 56 7.107 -0.277 10.704 1.00 0.42 H new ATOM 0 HG23 VAL A 56 5.414 -0.552 10.228 1.00 0.42 H new ATOM 916 N GLY A 57 5.804 -2.539 14.818 1.00 0.59 N ATOM 917 CA GLY A 57 5.352 -3.123 16.071 1.00 0.83 C ATOM 918 C GLY A 57 6.359 -4.177 16.522 1.00 2.72 C ATOM 919 O GLY A 57 7.527 -4.050 16.153 1.00 4.00 O ATOM 0 H GLY A 57 6.528 -1.832 14.947 1.00 0.59 H new ATOM 0 HA2 GLY A 57 5.251 -2.349 16.832 1.00 0.83 H new ATOM 0 HA3 GLY A 57 4.368 -3.574 15.943 1.00 0.83 H new TER 923 GLY A 57