USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 459 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 3 LYS NZ :NH3+ -175:sc= -0.0321 (180deg=-0.0792) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0675 USER MOD Single : A 6 LYS NZ :NH3+ -137:sc= -0.055 (180deg=-1.01) 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 180:sc= -0.0163 USER MOD Single : A 22 TYR OH : rot 30:sc= -0.464 USER MOD Single : A 23 TYR OH : rot 78:sc= 0.00619 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -17:sc= 0.551 USER MOD Single : A 36 SER OG : rot -91:sc= 1.66 USER MOD Single : A 41 ASN : amide:sc= 0.13 K(o=0.13,f=-11!) USER MOD Single : A 43 ASN : amide:sc= 2.71 K(o=2.7,f=-6.8!) USER MOD Single : A 46 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00453) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.315 USER MOD Single : A 54 THR OG1 : rot 81:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 7.014 -8.137 6.694 1.00 0.56 N ATOM 12 CA ALA A 2 6.444 -9.033 5.695 1.00 0.51 C ATOM 13 C ALA A 2 7.188 -8.904 4.360 1.00 0.49 C ATOM 14 O ALA A 2 7.710 -7.841 4.039 1.00 0.60 O ATOM 15 CB ALA A 2 4.954 -8.732 5.522 1.00 0.59 C ATOM 0 HA ALA A 2 6.556 -10.062 6.038 1.00 0.51 H new ATOM 0 HB1 ALA A 2 4.532 -9.404 4.775 1.00 0.59 H new ATOM 0 HB2 ALA A 2 4.441 -8.878 6.472 1.00 0.59 H new ATOM 0 HB3 ALA A 2 4.827 -7.700 5.196 1.00 0.59 H new ATOM 21 N LYS A 3 7.219 -9.974 3.559 1.00 0.51 N ATOM 22 CA LYS A 3 7.880 -9.946 2.255 1.00 0.52 C ATOM 23 C LYS A 3 7.293 -8.829 1.388 1.00 0.43 C ATOM 24 O LYS A 3 8.022 -7.995 0.851 1.00 0.47 O ATOM 25 CB LYS A 3 7.774 -11.320 1.559 1.00 0.64 C ATOM 26 CG LYS A 3 9.157 -11.951 1.322 1.00 0.63 C ATOM 27 CD LYS A 3 9.878 -12.377 2.615 1.00 1.69 C ATOM 28 CE LYS A 3 9.663 -13.855 2.976 1.00 2.63 C ATOM 29 NZ LYS A 3 8.242 -14.200 3.185 1.00 3.93 N ATOM 0 H LYS A 3 6.793 -10.870 3.793 1.00 0.51 H new ATOM 0 HA LYS A 3 8.939 -9.736 2.402 1.00 0.52 H new ATOM 0 HB2 LYS A 3 7.169 -11.990 2.169 1.00 0.64 H new ATOM 0 HB3 LYS A 3 7.259 -11.205 0.605 1.00 0.64 H new ATOM 0 HG2 LYS A 3 9.042 -12.823 0.677 1.00 0.63 H new ATOM 0 HG3 LYS A 3 9.784 -11.238 0.786 1.00 0.63 H new ATOM 0 HD2 LYS A 3 10.946 -12.189 2.505 1.00 1.69 H new ATOM 0 HD3 LYS A 3 9.528 -11.755 3.439 1.00 1.69 H new ATOM 0 HE2 LYS A 3 10.069 -14.480 2.181 1.00 2.63 H new ATOM 0 HE3 LYS A 3 10.224 -14.087 3.881 1.00 2.63 H new ATOM 0 HZ1 LYS A 3 8.168 -15.186 3.508 1.00 3.93 H new ATOM 0 HZ2 LYS A 3 7.834 -13.569 3.904 1.00 3.93 H new ATOM 0 HZ3 LYS A 3 7.723 -14.088 2.291 1.00 3.93 H new ATOM 43 N TYR A 4 5.962 -8.797 1.285 1.00 0.36 N ATOM 44 CA TYR A 4 5.264 -7.799 0.491 1.00 0.37 C ATOM 45 C TYR A 4 5.539 -6.375 0.959 1.00 0.31 C ATOM 46 O TYR A 4 5.334 -5.428 0.207 1.00 0.38 O ATOM 47 CB TYR A 4 3.761 -8.084 0.464 1.00 0.45 C ATOM 48 CG TYR A 4 3.068 -8.129 1.814 1.00 0.42 C ATOM 49 CD1 TYR A 4 2.924 -6.960 2.583 1.00 0.60 C ATOM 50 CD2 TYR A 4 2.524 -9.339 2.285 1.00 0.54 C ATOM 51 CE1 TYR A 4 2.364 -7.028 3.865 1.00 0.83 C ATOM 52 CE2 TYR A 4 1.860 -9.382 3.522 1.00 0.52 C ATOM 53 CZ TYR A 4 1.785 -8.224 4.315 1.00 0.65 C ATOM 54 OH TYR A 4 1.236 -8.280 5.559 1.00 0.89 O ATOM 0 H TYR A 4 5.345 -9.463 1.750 1.00 0.36 H new ATOM 0 HA TYR A 4 5.655 -7.874 -0.524 1.00 0.37 H new ATOM 0 HB2 TYR A 4 3.277 -7.320 -0.145 1.00 0.45 H new ATOM 0 HB3 TYR A 4 3.601 -9.039 -0.036 1.00 0.45 H new ATOM 0 HD1 TYR A 4 3.246 -6.009 2.185 1.00 0.60 H new ATOM 0 HD2 TYR A 4 2.618 -10.237 1.693 1.00 0.54 H new ATOM 0 HE1 TYR A 4 2.378 -6.160 4.507 1.00 0.83 H new ATOM 0 HE2 TYR A 4 1.408 -10.302 3.863 1.00 0.52 H new ATOM 0 HH TYR A 4 0.877 -9.178 5.718 1.00 0.89 H new ATOM 64 N CYS A 5 6.008 -6.221 2.197 1.00 0.28 N ATOM 65 CA CYS A 5 6.348 -4.923 2.752 1.00 0.34 C ATOM 66 C CYS A 5 7.424 -4.234 1.913 1.00 0.35 C ATOM 67 O CYS A 5 7.514 -3.010 1.920 1.00 0.47 O ATOM 68 CB CYS A 5 6.764 -5.080 4.217 1.00 0.35 C ATOM 69 SG CYS A 5 6.271 -3.697 5.250 1.00 0.64 S ATOM 0 H CYS A 5 6.161 -6.998 2.840 1.00 0.28 H new ATOM 0 HA CYS A 5 5.470 -4.277 2.721 1.00 0.34 H new ATOM 0 HB2 CYS A 5 6.326 -5.995 4.615 1.00 0.35 H new ATOM 0 HB3 CYS A 5 7.847 -5.195 4.269 1.00 0.35 H new ATOM 74 N LYS A 6 8.225 -5.014 1.169 1.00 0.27 N ATOM 75 CA LYS A 6 9.201 -4.478 0.228 1.00 0.26 C ATOM 76 C LYS A 6 8.595 -3.949 -1.079 1.00 0.24 C ATOM 77 O LYS A 6 9.305 -3.288 -1.836 1.00 0.33 O ATOM 78 CB LYS A 6 10.327 -5.496 -0.029 1.00 0.36 C ATOM 79 CG LYS A 6 11.463 -5.189 0.950 1.00 1.17 C ATOM 80 CD LYS A 6 12.672 -6.126 0.950 1.00 1.45 C ATOM 81 CE LYS A 6 13.323 -6.302 -0.431 1.00 2.62 C ATOM 82 NZ LYS A 6 12.629 -7.307 -1.264 1.00 3.54 N ATOM 0 H LYS A 6 8.208 -6.033 1.209 1.00 0.27 H new ATOM 0 HA LYS A 6 9.629 -3.598 0.708 1.00 0.26 H new ATOM 0 HB2 LYS A 6 9.963 -6.513 0.114 1.00 0.36 H new ATOM 0 HB3 LYS A 6 10.679 -5.425 -1.058 1.00 0.36 H new ATOM 0 HG2 LYS A 6 11.820 -4.180 0.744 1.00 1.17 H new ATOM 0 HG3 LYS A 6 11.045 -5.180 1.957 1.00 1.17 H new ATOM 0 HD2 LYS A 6 13.418 -5.741 1.646 1.00 1.45 H new ATOM 0 HD3 LYS A 6 12.363 -7.103 1.322 1.00 1.45 H new ATOM 0 HE2 LYS A 6 13.326 -5.344 -0.951 1.00 2.62 H new ATOM 0 HE3 LYS A 6 14.364 -6.599 -0.302 1.00 2.62 H new ATOM 0 HZ1 LYS A 6 13.332 -7.907 -1.741 1.00 3.54 H new ATOM 0 HZ2 LYS A 6 12.021 -7.898 -0.661 1.00 3.54 H new ATOM 0 HZ3 LYS A 6 12.045 -6.824 -1.976 1.00 3.54 H new ATOM 96 N LEU A 7 7.331 -4.243 -1.394 1.00 0.24 N ATOM 97 CA LEU A 7 6.759 -3.864 -2.678 1.00 0.26 C ATOM 98 C LEU A 7 6.530 -2.347 -2.735 1.00 0.27 C ATOM 99 O LEU A 7 5.985 -1.789 -1.786 1.00 0.28 O ATOM 100 CB LEU A 7 5.448 -4.619 -2.911 1.00 0.29 C ATOM 101 CG LEU A 7 5.647 -6.141 -3.015 1.00 0.32 C ATOM 102 CD1 LEU A 7 4.327 -6.891 -2.852 1.00 0.32 C ATOM 103 CD2 LEU A 7 6.182 -6.544 -4.392 1.00 0.45 C ATOM 0 H LEU A 7 6.690 -4.741 -0.776 1.00 0.24 H new ATOM 0 HA LEU A 7 7.459 -4.132 -3.469 1.00 0.26 H new ATOM 0 HB2 LEU A 7 4.759 -4.402 -2.095 1.00 0.29 H new ATOM 0 HB3 LEU A 7 4.982 -4.255 -3.827 1.00 0.29 H new ATOM 0 HG LEU A 7 6.351 -6.398 -2.223 1.00 0.32 H new ATOM 0 HD11 LEU A 7 4.506 -7.963 -2.931 1.00 0.32 H new ATOM 0 HD12 LEU A 7 3.899 -6.666 -1.875 1.00 0.32 H new ATOM 0 HD13 LEU A 7 3.633 -6.580 -3.633 1.00 0.32 H new ATOM 0 HD21 LEU A 7 6.311 -7.626 -4.430 1.00 0.45 H new ATOM 0 HD22 LEU A 7 5.475 -6.235 -5.162 1.00 0.45 H new ATOM 0 HD23 LEU A 7 7.142 -6.058 -4.566 1.00 0.45 H new ATOM 115 N PRO A 8 6.926 -1.672 -3.826 1.00 0.34 N ATOM 116 CA PRO A 8 6.848 -0.223 -3.966 1.00 0.34 C ATOM 117 C PRO A 8 5.422 0.236 -4.307 1.00 0.38 C ATOM 118 O PRO A 8 4.477 -0.555 -4.302 1.00 0.40 O ATOM 119 CB PRO A 8 7.843 0.090 -5.092 1.00 0.45 C ATOM 120 CG PRO A 8 7.675 -1.118 -6.012 1.00 0.51 C ATOM 121 CD PRO A 8 7.525 -2.265 -5.010 1.00 0.42 C ATOM 0 HA PRO A 8 7.091 0.304 -3.043 1.00 0.34 H new ATOM 0 HB2 PRO A 8 7.604 1.025 -5.599 1.00 0.45 H new ATOM 0 HB3 PRO A 8 8.864 0.181 -4.721 1.00 0.45 H new ATOM 0 HG2 PRO A 8 6.801 -1.022 -6.656 1.00 0.51 H new ATOM 0 HG3 PRO A 8 8.537 -1.257 -6.664 1.00 0.51 H new ATOM 0 HD2 PRO A 8 6.895 -3.058 -5.413 1.00 0.42 H new ATOM 0 HD3 PRO A 8 8.492 -2.712 -4.778 1.00 0.42 H new ATOM 129 N LEU A 9 5.271 1.534 -4.606 1.00 0.46 N ATOM 130 CA LEU A 9 3.976 2.144 -4.873 1.00 0.42 C ATOM 131 C LEU A 9 3.358 1.602 -6.157 1.00 0.48 C ATOM 132 O LEU A 9 3.657 2.059 -7.258 1.00 0.84 O ATOM 133 CB LEU A 9 4.073 3.672 -4.922 1.00 0.33 C ATOM 134 CG LEU A 9 2.690 4.341 -5.058 1.00 0.27 C ATOM 135 CD1 LEU A 9 1.654 3.776 -4.072 1.00 0.36 C ATOM 136 CD2 LEU A 9 2.834 5.852 -4.854 1.00 0.35 C ATOM 0 H LEU A 9 6.052 2.187 -4.668 1.00 0.46 H new ATOM 0 HA LEU A 9 3.320 1.877 -4.045 1.00 0.42 H new ATOM 0 HB2 LEU A 9 4.561 4.032 -4.016 1.00 0.33 H new ATOM 0 HB3 LEU A 9 4.702 3.967 -5.762 1.00 0.33 H new ATOM 0 HG LEU A 9 2.321 4.125 -6.061 1.00 0.27 H new ATOM 0 HD11 LEU A 9 0.701 4.285 -4.215 1.00 0.36 H new ATOM 0 HD12 LEU A 9 1.526 2.708 -4.251 1.00 0.36 H new ATOM 0 HD13 LEU A 9 2.000 3.934 -3.051 1.00 0.36 H new ATOM 0 HD21 LEU A 9 1.858 6.327 -4.950 1.00 0.35 H new ATOM 0 HD22 LEU A 9 3.237 6.048 -3.860 1.00 0.35 H new ATOM 0 HD23 LEU A 9 3.510 6.258 -5.606 1.00 0.35 H new ATOM 148 N ARG A 10 2.470 0.630 -5.993 1.00 0.51 N ATOM 149 CA ARG A 10 1.792 -0.056 -7.068 1.00 0.47 C ATOM 150 C ARG A 10 0.327 0.370 -7.060 1.00 0.39 C ATOM 151 O ARG A 10 -0.477 -0.246 -6.360 1.00 0.40 O ATOM 152 CB ARG A 10 1.965 -1.550 -6.790 1.00 0.58 C ATOM 153 CG ARG A 10 1.389 -2.470 -7.864 1.00 0.58 C ATOM 154 CD ARG A 10 1.987 -2.266 -9.262 1.00 0.83 C ATOM 155 NE ARG A 10 2.229 -3.562 -9.916 1.00 1.51 N ATOM 156 CZ ARG A 10 2.486 -3.746 -11.221 1.00 1.85 C ATOM 157 NH1 ARG A 10 2.391 -2.723 -12.077 1.00 2.28 N ATOM 158 NH2 ARG A 10 2.852 -4.955 -11.658 1.00 2.94 N ATOM 0 H ARG A 10 2.197 0.290 -5.071 1.00 0.51 H new ATOM 0 HA ARG A 10 2.192 0.180 -8.054 1.00 0.47 H new ATOM 0 HB2 ARG A 10 3.028 -1.764 -6.679 1.00 0.58 H new ATOM 0 HB3 ARG A 10 1.491 -1.786 -5.837 1.00 0.58 H new ATOM 0 HG2 ARG A 10 1.548 -3.505 -7.562 1.00 0.58 H new ATOM 0 HG3 ARG A 10 0.311 -2.316 -7.917 1.00 0.58 H new ATOM 0 HD2 ARG A 10 1.309 -1.667 -9.870 1.00 0.83 H new ATOM 0 HD3 ARG A 10 2.922 -1.711 -9.186 1.00 0.83 H new ATOM 0 HE ARG A 10 2.199 -4.394 -9.326 1.00 1.51 H new ATOM 0 HH11 ARG A 10 2.122 -1.799 -11.739 1.00 2.28 H new ATOM 0 HH12 ARG A 10 2.587 -2.867 -13.068 1.00 2.28 H new ATOM 0 HH21 ARG A 10 2.935 -5.731 -11.001 1.00 2.94 H new ATOM 0 HH22 ARG A 10 3.049 -5.101 -12.648 1.00 2.94 H new ATOM 172 N ILE A 11 -0.016 1.427 -7.802 1.00 0.42 N ATOM 173 CA ILE A 11 -1.392 1.911 -7.920 1.00 0.37 C ATOM 174 C ILE A 11 -2.201 1.011 -8.846 1.00 0.33 C ATOM 175 O ILE A 11 -3.383 0.776 -8.600 1.00 0.34 O ATOM 176 CB ILE A 11 -1.423 3.379 -8.388 1.00 0.37 C ATOM 177 CG1 ILE A 11 -0.587 4.265 -7.456 1.00 0.52 C ATOM 178 CG2 ILE A 11 -2.868 3.906 -8.444 1.00 0.45 C ATOM 179 CD1 ILE A 11 -0.969 4.069 -6.004 1.00 2.25 C ATOM 0 H ILE A 11 0.657 1.973 -8.340 1.00 0.42 H new ATOM 0 HA ILE A 11 -1.854 1.874 -6.934 1.00 0.37 H new ATOM 0 HB ILE A 11 -0.995 3.416 -9.390 1.00 0.37 H new ATOM 0 HG12 ILE A 11 0.470 4.036 -7.588 1.00 0.52 H new ATOM 0 HG13 ILE A 11 -0.723 5.311 -7.730 1.00 0.52 H new ATOM 0 HG21 ILE A 11 -2.864 4.944 -8.777 1.00 0.45 H new ATOM 0 HG22 ILE A 11 -3.448 3.303 -9.142 1.00 0.45 H new ATOM 0 HG23 ILE A 11 -3.316 3.845 -7.452 1.00 0.45 H new ATOM 0 HD11 ILE A 11 -0.354 4.714 -5.376 1.00 2.25 H new ATOM 0 HD12 ILE A 11 -2.020 4.323 -5.867 1.00 2.25 H new ATOM 0 HD13 ILE A 11 -0.808 3.028 -5.723 1.00 2.25 H new ATOM 191 N GLY A 12 -1.554 0.508 -9.898 1.00 0.39 N ATOM 192 CA GLY A 12 -2.166 -0.351 -10.895 1.00 0.46 C ATOM 193 C GLY A 12 -2.579 0.468 -12.114 1.00 0.50 C ATOM 194 O GLY A 12 -2.712 1.685 -12.019 1.00 0.61 O ATOM 0 H GLY A 12 -0.568 0.695 -10.079 1.00 0.39 H new ATOM 0 HA2 GLY A 12 -1.466 -1.131 -11.192 1.00 0.46 H new ATOM 0 HA3 GLY A 12 -3.037 -0.850 -10.471 1.00 0.46 H new ATOM 198 N PRO A 13 -2.777 -0.187 -13.265 1.00 0.56 N ATOM 199 CA PRO A 13 -3.103 0.488 -14.505 1.00 0.64 C ATOM 200 C PRO A 13 -4.592 0.855 -14.597 1.00 0.61 C ATOM 201 O PRO A 13 -4.999 1.358 -15.642 1.00 0.96 O ATOM 202 CB PRO A 13 -2.684 -0.503 -15.600 1.00 0.80 C ATOM 203 CG PRO A 13 -2.964 -1.858 -14.953 1.00 0.84 C ATOM 204 CD PRO A 13 -2.595 -1.612 -13.487 1.00 0.67 C ATOM 0 HA PRO A 13 -2.587 1.444 -14.595 1.00 0.64 H new ATOM 0 HB2 PRO A 13 -3.261 -0.364 -16.514 1.00 0.80 H new ATOM 0 HB3 PRO A 13 -1.633 -0.391 -15.867 1.00 0.80 H new ATOM 0 HG2 PRO A 13 -4.008 -2.152 -15.064 1.00 0.84 H new ATOM 0 HG3 PRO A 13 -2.360 -2.651 -15.395 1.00 0.84 H new ATOM 0 HD2 PRO A 13 -3.231 -2.196 -12.821 1.00 0.67 H new ATOM 0 HD3 PRO A 13 -1.566 -1.910 -13.288 1.00 0.67 H new ATOM 212 N CYS A 14 -5.424 0.609 -13.565 1.00 0.43 N ATOM 213 CA CYS A 14 -6.831 0.962 -13.690 1.00 0.42 C ATOM 214 C CYS A 14 -7.031 2.430 -13.343 1.00 0.53 C ATOM 215 O CYS A 14 -6.192 3.058 -12.702 1.00 0.80 O ATOM 216 CB CYS A 14 -7.657 0.055 -12.796 1.00 0.43 C ATOM 217 SG CYS A 14 -8.328 -1.407 -13.613 1.00 0.77 S ATOM 0 H CYS A 14 -5.152 0.186 -12.678 1.00 0.43 H new ATOM 0 HA CYS A 14 -7.162 0.820 -14.719 1.00 0.42 H new ATOM 0 HB2 CYS A 14 -7.039 -0.266 -11.958 1.00 0.43 H new ATOM 0 HB3 CYS A 14 -8.483 0.632 -12.380 1.00 0.43 H new ATOM 222 N LYS A 15 -8.179 2.975 -13.746 1.00 0.64 N ATOM 223 CA LYS A 15 -8.376 4.421 -13.862 1.00 0.88 C ATOM 224 C LYS A 15 -9.349 4.835 -12.776 1.00 0.86 C ATOM 225 O LYS A 15 -10.311 5.565 -13.003 1.00 1.15 O ATOM 226 CB LYS A 15 -8.835 4.826 -15.274 1.00 1.16 C ATOM 227 CG LYS A 15 -10.055 4.038 -15.778 1.00 2.29 C ATOM 228 CD LYS A 15 -10.831 4.821 -16.849 1.00 3.02 C ATOM 229 CE LYS A 15 -11.741 5.885 -16.209 1.00 4.29 C ATOM 230 NZ LYS A 15 -12.486 6.666 -17.219 1.00 5.39 N ATOM 0 H LYS A 15 -9.000 2.426 -14.002 1.00 0.64 H new ATOM 0 HA LYS A 15 -7.433 4.949 -13.719 1.00 0.88 H new ATOM 0 HB2 LYS A 15 -9.074 5.889 -15.277 1.00 1.16 H new ATOM 0 HB3 LYS A 15 -8.008 4.683 -15.970 1.00 1.16 H new ATOM 0 HG2 LYS A 15 -9.727 3.084 -16.190 1.00 2.29 H new ATOM 0 HG3 LYS A 15 -10.715 3.814 -14.940 1.00 2.29 H new ATOM 0 HD2 LYS A 15 -10.130 5.301 -17.532 1.00 3.02 H new ATOM 0 HD3 LYS A 15 -11.433 4.133 -17.442 1.00 3.02 H new ATOM 0 HE2 LYS A 15 -12.447 5.399 -15.536 1.00 4.29 H new ATOM 0 HE3 LYS A 15 -11.137 6.561 -15.604 1.00 4.29 H new ATOM 0 HZ1 LYS A 15 -13.085 7.369 -16.741 1.00 5.39 H new ATOM 0 HZ2 LYS A 15 -11.814 7.152 -17.847 1.00 5.39 H new ATOM 0 HZ3 LYS A 15 -13.084 6.027 -17.781 1.00 5.39 H new ATOM 244 N ARG A 16 -9.082 4.287 -11.599 1.00 0.64 N ATOM 245 CA ARG A 16 -9.830 4.496 -10.389 1.00 0.60 C ATOM 246 C ARG A 16 -8.941 5.148 -9.338 1.00 0.57 C ATOM 247 O ARG A 16 -7.725 5.236 -9.480 1.00 0.66 O ATOM 248 CB ARG A 16 -10.381 3.155 -9.893 1.00 0.63 C ATOM 249 CG ARG A 16 -11.782 2.854 -10.438 1.00 0.84 C ATOM 250 CD ARG A 16 -12.451 1.724 -9.634 1.00 1.44 C ATOM 251 NE ARG A 16 -13.769 2.129 -9.110 1.00 2.11 N ATOM 252 CZ ARG A 16 -13.980 3.059 -8.161 1.00 3.58 C ATOM 253 NH1 ARG A 16 -12.937 3.619 -7.536 1.00 4.85 N ATOM 254 NH2 ARG A 16 -15.230 3.428 -7.859 1.00 4.62 N ATOM 0 H ARG A 16 -8.294 3.653 -11.466 1.00 0.64 H new ATOM 0 HA ARG A 16 -10.669 5.164 -10.583 1.00 0.60 H new ATOM 0 HB2 ARG A 16 -9.701 2.356 -10.188 1.00 0.63 H new ATOM 0 HB3 ARG A 16 -10.413 3.160 -8.803 1.00 0.63 H new ATOM 0 HG2 ARG A 16 -12.396 3.753 -10.390 1.00 0.84 H new ATOM 0 HG3 ARG A 16 -11.715 2.569 -11.488 1.00 0.84 H new ATOM 0 HD2 ARG A 16 -12.567 0.846 -10.269 1.00 1.44 H new ATOM 0 HD3 ARG A 16 -11.804 1.435 -8.806 1.00 1.44 H new ATOM 0 HE ARG A 16 -14.589 1.665 -9.500 1.00 2.11 H new ATOM 0 HH11 ARG A 16 -11.987 3.340 -7.780 1.00 4.85 H new ATOM 0 HH12 ARG A 16 -13.093 4.324 -6.816 1.00 4.85 H new ATOM 0 HH21 ARG A 16 -16.019 3.005 -8.348 1.00 4.62 H new ATOM 0 HH22 ARG A 16 -15.394 4.133 -7.140 1.00 4.62 H new ATOM 268 N LYS A 17 -9.607 5.579 -8.272 1.00 0.55 N ATOM 269 CA LYS A 17 -9.075 6.128 -7.053 1.00 0.51 C ATOM 270 C LYS A 17 -9.934 5.508 -5.951 1.00 0.38 C ATOM 271 O LYS A 17 -11.166 5.533 -6.045 1.00 0.77 O ATOM 272 CB LYS A 17 -9.223 7.656 -7.047 1.00 0.77 C ATOM 273 CG LYS A 17 -8.205 8.406 -7.930 1.00 1.77 C ATOM 274 CD LYS A 17 -7.577 9.549 -7.114 1.00 2.57 C ATOM 275 CE LYS A 17 -7.004 10.697 -7.948 1.00 3.54 C ATOM 276 NZ LYS A 17 -6.481 11.761 -7.063 1.00 4.58 N ATOM 0 H LYS A 17 -10.626 5.545 -8.249 1.00 0.55 H new ATOM 0 HA LYS A 17 -8.014 5.913 -6.927 1.00 0.51 H new ATOM 0 HB2 LYS A 17 -10.229 7.911 -7.380 1.00 0.77 H new ATOM 0 HB3 LYS A 17 -9.126 8.013 -6.022 1.00 0.77 H new ATOM 0 HG2 LYS A 17 -7.431 7.721 -8.276 1.00 1.77 H new ATOM 0 HG3 LYS A 17 -8.698 8.804 -8.817 1.00 1.77 H new ATOM 0 HD2 LYS A 17 -8.332 9.951 -6.439 1.00 2.57 H new ATOM 0 HD3 LYS A 17 -6.781 9.138 -6.493 1.00 2.57 H new ATOM 0 HE2 LYS A 17 -6.207 10.325 -8.592 1.00 3.54 H new ATOM 0 HE3 LYS A 17 -7.777 11.104 -8.600 1.00 3.54 H new ATOM 0 HZ1 LYS A 17 -6.095 12.535 -7.641 1.00 4.58 H new ATOM 0 HZ2 LYS A 17 -7.251 12.126 -6.466 1.00 4.58 H new ATOM 0 HZ3 LYS A 17 -5.729 11.372 -6.459 1.00 4.58 H new ATOM 290 N ILE A 18 -9.286 4.889 -4.968 1.00 0.34 N ATOM 291 CA ILE A 18 -9.853 4.367 -3.736 1.00 0.33 C ATOM 292 C ILE A 18 -8.825 4.652 -2.630 1.00 0.33 C ATOM 293 O ILE A 18 -7.713 4.153 -2.758 1.00 0.38 O ATOM 294 CB ILE A 18 -10.047 2.843 -3.882 1.00 0.34 C ATOM 295 CG1 ILE A 18 -10.930 2.482 -5.093 1.00 0.36 C ATOM 296 CG2 ILE A 18 -10.614 2.281 -2.571 1.00 0.46 C ATOM 297 CD1 ILE A 18 -11.034 0.974 -5.341 1.00 0.57 C ATOM 0 H ILE A 18 -8.280 4.730 -5.019 1.00 0.34 H new ATOM 0 HA ILE A 18 -10.816 4.824 -3.506 1.00 0.33 H new ATOM 0 HB ILE A 18 -9.078 2.383 -4.076 1.00 0.34 H new ATOM 0 HG12 ILE A 18 -11.930 2.887 -4.938 1.00 0.36 H new ATOM 0 HG13 ILE A 18 -10.526 2.962 -5.984 1.00 0.36 H new ATOM 0 HG21 ILE A 18 -10.754 1.204 -2.667 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -9.919 2.486 -1.757 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.573 2.754 -2.357 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -11.670 0.791 -6.207 1.00 0.57 H new ATOM 0 HD12 ILE A 18 -10.040 0.567 -5.527 1.00 0.57 H new ATOM 0 HD13 ILE A 18 -11.466 0.490 -4.465 1.00 0.57 H new ATOM 309 N PRO A 19 -9.119 5.395 -1.549 1.00 0.33 N ATOM 310 CA PRO A 19 -8.123 5.642 -0.511 1.00 0.33 C ATOM 311 C PRO A 19 -7.627 4.314 0.080 1.00 0.24 C ATOM 312 O PRO A 19 -8.428 3.415 0.340 1.00 0.46 O ATOM 313 CB PRO A 19 -8.823 6.513 0.536 1.00 0.54 C ATOM 314 CG PRO A 19 -10.300 6.168 0.350 1.00 0.59 C ATOM 315 CD PRO A 19 -10.405 5.949 -1.162 1.00 0.46 C ATOM 0 HA PRO A 19 -7.238 6.146 -0.898 1.00 0.33 H new ATOM 0 HB2 PRO A 19 -8.480 6.283 1.545 1.00 0.54 H new ATOM 0 HB3 PRO A 19 -8.633 7.573 0.369 1.00 0.54 H new ATOM 0 HG2 PRO A 19 -10.581 5.276 0.909 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -10.950 6.975 0.689 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -11.219 5.267 -1.407 1.00 0.46 H new ATOM 0 HD3 PRO A 19 -10.605 6.885 -1.684 1.00 0.46 H new ATOM 323 N SER A 20 -6.314 4.144 0.256 1.00 0.21 N ATOM 324 CA SER A 20 -5.724 2.992 0.926 1.00 0.18 C ATOM 325 C SER A 20 -4.386 3.411 1.539 1.00 0.20 C ATOM 326 O SER A 20 -3.915 4.526 1.310 1.00 0.23 O ATOM 327 CB SER A 20 -5.514 1.812 -0.043 1.00 0.21 C ATOM 328 OG SER A 20 -6.587 1.629 -0.949 1.00 0.32 O ATOM 0 H SER A 20 -5.622 4.818 -0.071 1.00 0.21 H new ATOM 0 HA SER A 20 -6.409 2.654 1.704 1.00 0.18 H new ATOM 0 HB2 SER A 20 -4.596 1.974 -0.607 1.00 0.21 H new ATOM 0 HB3 SER A 20 -5.376 0.898 0.534 1.00 0.21 H new ATOM 0 HG SER A 20 -6.393 0.869 -1.536 1.00 0.32 H new ATOM 334 N PHE A 21 -3.770 2.495 2.289 1.00 0.24 N ATOM 335 CA PHE A 21 -2.454 2.652 2.883 1.00 0.27 C ATOM 336 C PHE A 21 -1.581 1.483 2.446 1.00 0.30 C ATOM 337 O PHE A 21 -2.074 0.361 2.374 1.00 0.37 O ATOM 338 CB PHE A 21 -2.580 2.687 4.408 1.00 0.28 C ATOM 339 CG PHE A 21 -3.298 3.920 4.909 1.00 0.21 C ATOM 340 CD1 PHE A 21 -4.705 3.954 4.941 1.00 0.23 C ATOM 341 CD2 PHE A 21 -2.561 5.076 5.212 1.00 0.27 C ATOM 342 CE1 PHE A 21 -5.371 5.145 5.275 1.00 0.41 C ATOM 343 CE2 PHE A 21 -3.224 6.256 5.583 1.00 0.40 C ATOM 344 CZ PHE A 21 -4.630 6.296 5.595 1.00 0.51 C ATOM 0 H PHE A 21 -4.195 1.593 2.503 1.00 0.24 H new ATOM 0 HA PHE A 21 -1.999 3.586 2.554 1.00 0.27 H new ATOM 0 HB2 PHE A 21 -3.115 1.799 4.744 1.00 0.28 H new ATOM 0 HB3 PHE A 21 -1.585 2.646 4.851 1.00 0.28 H new ATOM 0 HD1 PHE A 21 -5.272 3.065 4.709 1.00 0.23 H new ATOM 0 HD2 PHE A 21 -1.482 5.057 5.160 1.00 0.27 H new ATOM 0 HE1 PHE A 21 -6.450 5.176 5.286 1.00 0.41 H new ATOM 0 HE2 PHE A 21 -2.656 7.132 5.859 1.00 0.40 H new ATOM 0 HZ PHE A 21 -5.141 7.212 5.850 1.00 0.51 H new ATOM 354 N TYR A 22 -0.312 1.747 2.126 1.00 0.30 N ATOM 355 CA TYR A 22 0.691 0.750 1.790 1.00 0.31 C ATOM 356 C TYR A 22 1.984 1.120 2.511 1.00 0.29 C ATOM 357 O TYR A 22 2.103 2.231 3.029 1.00 0.30 O ATOM 358 CB TYR A 22 0.942 0.695 0.277 1.00 0.37 C ATOM 359 CG TYR A 22 1.888 1.740 -0.275 1.00 0.42 C ATOM 360 CD1 TYR A 22 1.610 3.104 -0.082 1.00 0.44 C ATOM 361 CD2 TYR A 22 3.092 1.352 -0.898 1.00 0.51 C ATOM 362 CE1 TYR A 22 2.513 4.077 -0.522 1.00 0.52 C ATOM 363 CE2 TYR A 22 3.992 2.329 -1.350 1.00 0.58 C ATOM 364 CZ TYR A 22 3.683 3.688 -1.190 1.00 0.57 C ATOM 365 OH TYR A 22 4.492 4.651 -1.703 1.00 0.69 O ATOM 0 H TYR A 22 0.053 2.699 2.094 1.00 0.30 H new ATOM 0 HA TYR A 22 0.338 -0.233 2.101 1.00 0.31 H new ATOM 0 HB2 TYR A 22 1.336 -0.291 0.029 1.00 0.37 H new ATOM 0 HB3 TYR A 22 -0.016 0.793 -0.234 1.00 0.37 H new ATOM 0 HD1 TYR A 22 0.695 3.402 0.408 1.00 0.44 H new ATOM 0 HD2 TYR A 22 3.321 0.304 -1.027 1.00 0.51 H new ATOM 0 HE1 TYR A 22 2.310 5.123 -0.348 1.00 0.52 H new ATOM 0 HE2 TYR A 22 4.919 2.036 -1.819 1.00 0.58 H new ATOM 0 HH TYR A 22 4.419 5.463 -1.160 1.00 0.69 H new ATOM 375 N TYR A 23 2.956 0.208 2.488 1.00 0.30 N ATOM 376 CA TYR A 23 4.278 0.414 3.048 1.00 0.34 C ATOM 377 C TYR A 23 5.244 0.848 1.949 1.00 0.31 C ATOM 378 O TYR A 23 5.615 0.034 1.105 1.00 0.33 O ATOM 379 CB TYR A 23 4.751 -0.875 3.725 1.00 0.46 C ATOM 380 CG TYR A 23 5.790 -0.611 4.787 1.00 0.41 C ATOM 381 CD1 TYR A 23 7.153 -0.553 4.444 1.00 0.27 C ATOM 382 CD2 TYR A 23 5.417 -0.643 6.139 1.00 0.77 C ATOM 383 CE1 TYR A 23 8.129 -0.546 5.459 1.00 0.41 C ATOM 384 CE2 TYR A 23 6.384 -0.501 7.140 1.00 0.84 C ATOM 385 CZ TYR A 23 7.742 -0.462 6.806 1.00 0.62 C ATOM 386 OH TYR A 23 8.668 -0.417 7.801 1.00 0.83 O ATOM 0 H TYR A 23 2.836 -0.714 2.068 1.00 0.30 H new ATOM 0 HA TYR A 23 4.244 1.204 3.798 1.00 0.34 H new ATOM 0 HB2 TYR A 23 3.897 -1.383 4.173 1.00 0.46 H new ATOM 0 HB3 TYR A 23 5.164 -1.548 2.974 1.00 0.46 H new ATOM 0 HD1 TYR A 23 7.450 -0.514 3.406 1.00 0.27 H new ATOM 0 HD2 TYR A 23 4.380 -0.778 6.408 1.00 0.77 H new ATOM 0 HE1 TYR A 23 9.176 -0.605 5.201 1.00 0.41 H new ATOM 0 HE2 TYR A 23 6.081 -0.421 8.174 1.00 0.84 H new ATOM 0 HH TYR A 23 9.049 0.484 7.853 1.00 0.83 H new ATOM 396 N LYS A 24 5.684 2.107 1.947 1.00 0.30 N ATOM 397 CA LYS A 24 6.687 2.536 0.984 1.00 0.32 C ATOM 398 C LYS A 24 8.054 2.097 1.489 1.00 0.29 C ATOM 399 O LYS A 24 8.695 2.839 2.227 1.00 0.34 O ATOM 400 CB LYS A 24 6.616 4.054 0.765 1.00 0.39 C ATOM 401 CG LYS A 24 7.611 4.529 -0.313 1.00 0.46 C ATOM 402 CD LYS A 24 7.178 5.857 -0.967 1.00 1.11 C ATOM 403 CE LYS A 24 8.310 6.888 -1.133 1.00 1.31 C ATOM 404 NZ LYS A 24 7.859 8.256 -0.789 1.00 2.45 N ATOM 0 H LYS A 24 5.366 2.832 2.590 1.00 0.30 H new ATOM 0 HA LYS A 24 6.502 2.074 0.014 1.00 0.32 H new ATOM 0 HB2 LYS A 24 5.604 4.331 0.471 1.00 0.39 H new ATOM 0 HB3 LYS A 24 6.827 4.566 1.704 1.00 0.39 H new ATOM 0 HG2 LYS A 24 8.597 4.652 0.135 1.00 0.46 H new ATOM 0 HG3 LYS A 24 7.704 3.762 -1.082 1.00 0.46 H new ATOM 0 HD2 LYS A 24 6.753 5.642 -1.947 1.00 1.11 H new ATOM 0 HD3 LYS A 24 6.385 6.301 -0.366 1.00 1.11 H new ATOM 0 HE2 LYS A 24 9.151 6.611 -0.497 1.00 1.31 H new ATOM 0 HE3 LYS A 24 8.670 6.871 -2.162 1.00 1.31 H new ATOM 0 HZ1 LYS A 24 8.647 8.923 -0.913 1.00 2.45 H new ATOM 0 HZ2 LYS A 24 7.073 8.530 -1.413 1.00 2.45 H new ATOM 0 HZ3 LYS A 24 7.539 8.278 0.200 1.00 2.45 H new ATOM 418 N TRP A 25 8.536 0.923 1.074 1.00 0.33 N ATOM 419 CA TRP A 25 9.853 0.439 1.486 1.00 0.34 C ATOM 420 C TRP A 25 10.968 1.442 1.182 1.00 0.38 C ATOM 421 O TRP A 25 11.922 1.550 1.944 1.00 0.42 O ATOM 422 CB TRP A 25 10.165 -0.912 0.849 1.00 0.42 C ATOM 423 CG TRP A 25 11.370 -1.591 1.434 1.00 0.47 C ATOM 424 CD1 TRP A 25 12.614 -1.585 0.904 1.00 0.55 C ATOM 425 CD2 TRP A 25 11.478 -2.354 2.676 1.00 0.52 C ATOM 426 NE1 TRP A 25 13.484 -2.247 1.743 1.00 0.62 N ATOM 427 CE2 TRP A 25 12.838 -2.748 2.852 1.00 0.62 C ATOM 428 CE3 TRP A 25 10.558 -2.796 3.649 1.00 0.56 C ATOM 429 CZ2 TRP A 25 13.266 -3.510 3.948 1.00 0.74 C ATOM 430 CZ3 TRP A 25 10.970 -3.571 4.749 1.00 0.70 C ATOM 431 CH2 TRP A 25 12.323 -3.924 4.903 1.00 0.78 C ATOM 0 H TRP A 25 8.032 0.290 0.452 1.00 0.33 H new ATOM 0 HA TRP A 25 9.814 0.317 2.568 1.00 0.34 H new ATOM 0 HB2 TRP A 25 9.300 -1.566 0.962 1.00 0.42 H new ATOM 0 HB3 TRP A 25 10.321 -0.772 -0.221 1.00 0.42 H new ATOM 0 HD1 TRP A 25 12.885 -1.129 -0.037 1.00 0.55 H new ATOM 0 HE1 TRP A 25 14.483 -2.353 1.565 1.00 0.62 H new ATOM 0 HE3 TRP A 25 9.515 -2.534 3.548 1.00 0.56 H new ATOM 0 HZ2 TRP A 25 14.307 -3.775 4.057 1.00 0.74 H new ATOM 0 HZ3 TRP A 25 10.244 -3.897 5.479 1.00 0.70 H new ATOM 0 HH2 TRP A 25 12.636 -4.512 5.753 1.00 0.78 H new ATOM 442 N LYS A 26 10.821 2.207 0.095 1.00 0.43 N ATOM 443 CA LYS A 26 11.743 3.278 -0.267 1.00 0.54 C ATOM 444 C LYS A 26 11.920 4.287 0.887 1.00 0.50 C ATOM 445 O LYS A 26 12.969 4.916 0.989 1.00 0.66 O ATOM 446 CB LYS A 26 11.247 3.941 -1.568 1.00 0.70 C ATOM 447 CG LYS A 26 12.312 4.796 -2.281 1.00 1.06 C ATOM 448 CD LYS A 26 13.242 3.950 -3.168 1.00 1.46 C ATOM 449 CE LYS A 26 12.615 3.682 -4.550 1.00 2.43 C ATOM 450 NZ LYS A 26 12.993 2.363 -5.101 1.00 4.01 N ATOM 0 H LYS A 26 10.049 2.095 -0.562 1.00 0.43 H new ATOM 0 HA LYS A 26 12.735 2.864 -0.447 1.00 0.54 H new ATOM 0 HB2 LYS A 26 10.902 3.164 -2.251 1.00 0.70 H new ATOM 0 HB3 LYS A 26 10.386 4.569 -1.338 1.00 0.70 H new ATOM 0 HG2 LYS A 26 11.819 5.551 -2.892 1.00 1.06 H new ATOM 0 HG3 LYS A 26 12.907 5.326 -1.537 1.00 1.06 H new ATOM 0 HD2 LYS A 26 14.195 4.465 -3.293 1.00 1.46 H new ATOM 0 HD3 LYS A 26 13.455 3.002 -2.674 1.00 1.46 H new ATOM 0 HE2 LYS A 26 11.530 3.740 -4.470 1.00 2.43 H new ATOM 0 HE3 LYS A 26 12.926 4.464 -5.243 1.00 2.43 H new ATOM 0 HZ1 LYS A 26 12.545 2.234 -6.031 1.00 4.01 H new ATOM 0 HZ2 LYS A 26 14.027 2.314 -5.205 1.00 4.01 H new ATOM 0 HZ3 LYS A 26 12.674 1.613 -4.455 1.00 4.01 H new ATOM 464 N ALA A 27 10.897 4.447 1.736 1.00 0.37 N ATOM 465 CA ALA A 27 10.914 5.255 2.954 1.00 0.38 C ATOM 466 C ALA A 27 10.915 4.394 4.232 1.00 0.43 C ATOM 467 O ALA A 27 11.171 4.905 5.317 1.00 0.72 O ATOM 468 CB ALA A 27 9.684 6.168 2.941 1.00 0.40 C ATOM 0 H ALA A 27 9.996 3.995 1.582 1.00 0.37 H new ATOM 0 HA ALA A 27 11.835 5.838 2.968 1.00 0.38 H new ATOM 0 HB1 ALA A 27 9.676 6.781 3.842 1.00 0.40 H new ATOM 0 HB2 ALA A 27 9.719 6.813 2.063 1.00 0.40 H new ATOM 0 HB3 ALA A 27 8.780 5.560 2.908 1.00 0.40 H new ATOM 474 N LYS A 28 10.584 3.105 4.108 1.00 0.41 N ATOM 475 CA LYS A 28 10.269 2.180 5.185 1.00 0.52 C ATOM 476 C LYS A 28 9.204 2.728 6.147 1.00 0.46 C ATOM 477 O LYS A 28 9.430 2.760 7.355 1.00 0.55 O ATOM 478 CB LYS A 28 11.522 1.683 5.930 1.00 0.71 C ATOM 479 CG LYS A 28 12.406 0.689 5.157 1.00 0.92 C ATOM 480 CD LYS A 28 13.082 -0.267 6.163 1.00 1.87 C ATOM 481 CE LYS A 28 14.559 -0.544 5.850 1.00 2.26 C ATOM 482 NZ LYS A 28 15.191 -1.364 6.909 1.00 3.66 N ATOM 0 H LYS A 28 10.527 2.658 3.193 1.00 0.41 H new ATOM 0 HA LYS A 28 9.830 1.306 4.703 1.00 0.52 H new ATOM 0 HB2 LYS A 28 12.129 2.547 6.200 1.00 0.71 H new ATOM 0 HB3 LYS A 28 11.206 1.212 6.861 1.00 0.71 H new ATOM 0 HG2 LYS A 28 11.804 0.123 4.446 1.00 0.92 H new ATOM 0 HG3 LYS A 28 13.160 1.225 4.581 1.00 0.92 H new ATOM 0 HD2 LYS A 28 13.005 0.158 7.164 1.00 1.87 H new ATOM 0 HD3 LYS A 28 12.538 -1.212 6.175 1.00 1.87 H new ATOM 0 HE2 LYS A 28 14.639 -1.059 4.893 1.00 2.26 H new ATOM 0 HE3 LYS A 28 15.095 0.400 5.750 1.00 2.26 H new ATOM 0 HZ1 LYS A 28 16.188 -1.534 6.668 1.00 3.66 H new ATOM 0 HZ2 LYS A 28 15.135 -0.861 7.817 1.00 3.66 H new ATOM 0 HZ3 LYS A 28 14.694 -2.274 6.986 1.00 3.66 H new ATOM 496 N GLN A 29 8.015 3.085 5.646 1.00 0.43 N ATOM 497 CA GLN A 29 6.912 3.505 6.508 1.00 0.40 C ATOM 498 C GLN A 29 5.569 3.332 5.793 1.00 0.35 C ATOM 499 O GLN A 29 5.533 3.234 4.564 1.00 0.34 O ATOM 500 CB GLN A 29 7.149 4.953 6.977 1.00 0.43 C ATOM 501 CG GLN A 29 6.065 5.446 7.947 1.00 1.95 C ATOM 502 CD GLN A 29 6.486 6.687 8.724 1.00 1.89 C ATOM 503 OE1 GLN A 29 6.389 6.717 9.946 1.00 2.65 O ATOM 504 NE2 GLN A 29 6.947 7.724 8.032 1.00 1.50 N ATOM 0 H GLN A 29 7.796 3.090 4.650 1.00 0.43 H new ATOM 0 HA GLN A 29 6.875 2.870 7.393 1.00 0.40 H new ATOM 0 HB2 GLN A 29 8.123 5.019 7.463 1.00 0.43 H new ATOM 0 HB3 GLN A 29 7.181 5.611 6.109 1.00 0.43 H new ATOM 0 HG2 GLN A 29 5.156 5.665 7.387 1.00 1.95 H new ATOM 0 HG3 GLN A 29 5.823 4.648 8.649 1.00 1.95 H new ATOM 0 HE21 GLN A 29 7.016 7.669 7.016 1.00 1.50 H new ATOM 0 HE22 GLN A 29 7.232 8.575 8.517 1.00 1.50 H new ATOM 513 N CYS A 30 4.478 3.284 6.572 1.00 0.37 N ATOM 514 CA CYS A 30 3.119 3.158 6.057 1.00 0.37 C ATOM 515 C CYS A 30 2.568 4.526 5.695 1.00 0.41 C ATOM 516 O CYS A 30 2.705 5.459 6.482 1.00 0.47 O ATOM 517 CB CYS A 30 2.239 2.515 7.115 1.00 0.47 C ATOM 518 SG CYS A 30 2.670 0.801 7.417 1.00 0.56 S ATOM 0 H CYS A 30 4.522 3.333 7.590 1.00 0.37 H new ATOM 0 HA CYS A 30 3.131 2.536 5.162 1.00 0.37 H new ATOM 0 HB2 CYS A 30 2.325 3.077 8.045 1.00 0.47 H new ATOM 0 HB3 CYS A 30 1.197 2.574 6.801 1.00 0.47 H new ATOM 523 N LEU A 31 1.959 4.648 4.514 1.00 0.39 N ATOM 524 CA LEU A 31 1.671 5.933 3.878 1.00 0.32 C ATOM 525 C LEU A 31 0.318 5.867 3.159 1.00 0.23 C ATOM 526 O LEU A 31 0.025 4.832 2.556 1.00 0.28 O ATOM 527 CB LEU A 31 2.745 6.284 2.831 1.00 0.39 C ATOM 528 CG LEU A 31 4.191 6.485 3.320 1.00 0.37 C ATOM 529 CD1 LEU A 31 5.032 6.939 2.121 1.00 0.36 C ATOM 530 CD2 LEU A 31 4.348 7.553 4.407 1.00 0.39 C ATOM 0 H LEU A 31 1.648 3.846 3.966 1.00 0.39 H new ATOM 0 HA LEU A 31 1.658 6.693 4.659 1.00 0.32 H new ATOM 0 HB2 LEU A 31 2.753 5.492 2.082 1.00 0.39 H new ATOM 0 HB3 LEU A 31 2.433 7.198 2.326 1.00 0.39 H new ATOM 0 HG LEU A 31 4.508 5.535 3.750 1.00 0.37 H new ATOM 0 HD11 LEU A 31 6.064 7.090 2.437 1.00 0.36 H new ATOM 0 HD12 LEU A 31 4.998 6.176 1.343 1.00 0.36 H new ATOM 0 HD13 LEU A 31 4.632 7.874 1.729 1.00 0.36 H new ATOM 0 HD21 LEU A 31 5.397 7.629 4.693 1.00 0.39 H new ATOM 0 HD22 LEU A 31 4.005 8.514 4.025 1.00 0.39 H new ATOM 0 HD23 LEU A 31 3.754 7.276 5.278 1.00 0.39 H new ATOM 542 N PRO A 32 -0.489 6.944 3.206 1.00 0.20 N ATOM 543 CA PRO A 32 -1.746 7.041 2.475 1.00 0.21 C ATOM 544 C PRO A 32 -1.508 7.165 0.973 1.00 0.24 C ATOM 545 O PRO A 32 -0.496 7.725 0.553 1.00 0.32 O ATOM 546 CB PRO A 32 -2.444 8.310 2.980 1.00 0.29 C ATOM 547 CG PRO A 32 -1.338 9.149 3.622 1.00 0.46 C ATOM 548 CD PRO A 32 -0.230 8.156 3.970 1.00 0.32 C ATOM 0 HA PRO A 32 -2.345 6.145 2.638 1.00 0.21 H new ATOM 0 HB2 PRO A 32 -2.922 8.849 2.162 1.00 0.29 H new ATOM 0 HB3 PRO A 32 -3.225 8.069 3.702 1.00 0.29 H new ATOM 0 HG2 PRO A 32 -0.978 9.916 2.936 1.00 0.46 H new ATOM 0 HG3 PRO A 32 -1.700 9.662 4.513 1.00 0.46 H new ATOM 0 HD2 PRO A 32 0.748 8.567 3.721 1.00 0.32 H new ATOM 0 HD3 PRO A 32 -0.224 7.944 5.039 1.00 0.32 H new ATOM 556 N PHE A 33 -2.464 6.690 0.168 1.00 0.21 N ATOM 557 CA PHE A 33 -2.501 6.908 -1.271 1.00 0.23 C ATOM 558 C PHE A 33 -3.883 6.513 -1.815 1.00 0.21 C ATOM 559 O PHE A 33 -4.733 6.065 -1.045 1.00 0.24 O ATOM 560 CB PHE A 33 -1.377 6.110 -1.939 1.00 0.27 C ATOM 561 CG PHE A 33 -1.652 4.625 -2.006 1.00 0.30 C ATOM 562 CD1 PHE A 33 -1.612 3.823 -0.855 1.00 0.37 C ATOM 563 CD2 PHE A 33 -2.158 4.097 -3.198 1.00 0.56 C ATOM 564 CE1 PHE A 33 -1.934 2.463 -0.955 1.00 0.43 C ATOM 565 CE2 PHE A 33 -2.411 2.728 -3.319 1.00 0.69 C ATOM 566 CZ PHE A 33 -2.260 1.904 -2.198 1.00 0.56 C ATOM 0 H PHE A 33 -3.247 6.133 0.511 1.00 0.21 H new ATOM 0 HA PHE A 33 -2.342 7.962 -1.496 1.00 0.23 H new ATOM 0 HB2 PHE A 33 -1.223 6.489 -2.949 1.00 0.27 H new ATOM 0 HB3 PHE A 33 -0.449 6.276 -1.392 1.00 0.27 H new ATOM 0 HD1 PHE A 33 -1.336 4.250 0.098 1.00 0.37 H new ATOM 0 HD2 PHE A 33 -2.355 4.753 -4.033 1.00 0.56 H new ATOM 0 HE1 PHE A 33 -1.931 1.843 -0.071 1.00 0.43 H new ATOM 0 HE2 PHE A 33 -2.719 2.311 -4.266 1.00 0.69 H new ATOM 0 HZ PHE A 33 -2.395 0.836 -2.291 1.00 0.56 H new ATOM 576 N ASP A 34 -4.100 6.650 -3.131 1.00 0.21 N ATOM 577 CA ASP A 34 -5.324 6.259 -3.818 1.00 0.27 C ATOM 578 C ASP A 34 -5.026 5.044 -4.695 1.00 0.34 C ATOM 579 O ASP A 34 -4.315 5.169 -5.690 1.00 0.49 O ATOM 580 CB ASP A 34 -5.788 7.402 -4.728 1.00 0.37 C ATOM 581 CG ASP A 34 -6.544 8.499 -3.998 1.00 0.73 C ATOM 582 OD1 ASP A 34 -7.765 8.310 -3.820 1.00 1.25 O ATOM 583 OD2 ASP A 34 -5.912 9.547 -3.740 1.00 2.20 O ATOM 0 H ASP A 34 -3.403 7.049 -3.760 1.00 0.21 H new ATOM 0 HA ASP A 34 -6.096 6.028 -3.084 1.00 0.27 H new ATOM 0 HB2 ASP A 34 -4.918 7.838 -5.220 1.00 0.37 H new ATOM 0 HB3 ASP A 34 -6.426 6.994 -5.512 1.00 0.37 H new ATOM 588 N TYR A 35 -5.554 3.872 -4.347 1.00 0.30 N ATOM 589 CA TYR A 35 -5.472 2.678 -5.170 1.00 0.32 C ATOM 590 C TYR A 35 -6.444 2.758 -6.342 1.00 0.34 C ATOM 591 O TYR A 35 -7.459 3.443 -6.269 1.00 0.37 O ATOM 592 CB TYR A 35 -5.767 1.441 -4.307 1.00 0.30 C ATOM 593 CG TYR A 35 -5.635 0.102 -5.015 1.00 0.24 C ATOM 594 CD1 TYR A 35 -4.577 -0.118 -5.912 1.00 0.32 C ATOM 595 CD2 TYR A 35 -6.498 -0.965 -4.707 1.00 0.36 C ATOM 596 CE1 TYR A 35 -4.412 -1.353 -6.543 1.00 0.30 C ATOM 597 CE2 TYR A 35 -6.274 -2.236 -5.270 1.00 0.47 C ATOM 598 CZ TYR A 35 -5.270 -2.413 -6.232 1.00 0.39 C ATOM 599 OH TYR A 35 -5.161 -3.578 -6.918 1.00 0.55 O ATOM 0 H TYR A 35 -6.057 3.728 -3.471 1.00 0.30 H new ATOM 0 HA TYR A 35 -4.465 2.599 -5.579 1.00 0.32 H new ATOM 0 HB2 TYR A 35 -5.092 1.448 -3.451 1.00 0.30 H new ATOM 0 HB3 TYR A 35 -6.780 1.527 -3.915 1.00 0.30 H new ATOM 0 HD1 TYR A 35 -3.880 0.681 -6.117 1.00 0.32 H new ATOM 0 HD2 TYR A 35 -7.332 -0.810 -4.039 1.00 0.36 H new ATOM 0 HE1 TYR A 35 -3.624 -1.489 -7.269 1.00 0.30 H new ATOM 0 HE2 TYR A 35 -6.877 -3.076 -4.960 1.00 0.47 H new ATOM 0 HH TYR A 35 -4.652 -3.426 -7.742 1.00 0.55 H new ATOM 609 N SER A 36 -6.155 2.013 -7.411 1.00 0.38 N ATOM 610 CA SER A 36 -7.095 1.818 -8.492 1.00 0.48 C ATOM 611 C SER A 36 -8.157 0.796 -8.070 1.00 0.58 C ATOM 612 O SER A 36 -9.350 1.084 -8.060 1.00 0.89 O ATOM 613 CB SER A 36 -6.335 1.393 -9.752 1.00 0.54 C ATOM 614 OG SER A 36 -5.800 0.081 -9.639 1.00 0.58 O ATOM 0 H SER A 36 -5.264 1.534 -7.542 1.00 0.38 H new ATOM 0 HA SER A 36 -7.616 2.747 -8.722 1.00 0.48 H new ATOM 0 HB2 SER A 36 -7.005 1.438 -10.611 1.00 0.54 H new ATOM 0 HB3 SER A 36 -5.526 2.098 -9.942 1.00 0.54 H new ATOM 0 HG SER A 36 -4.888 0.129 -9.283 1.00 0.58 H new ATOM 620 N GLY A 37 -7.702 -0.415 -7.748 1.00 0.67 N ATOM 621 CA GLY A 37 -8.532 -1.600 -7.600 1.00 0.73 C ATOM 622 C GLY A 37 -7.949 -2.786 -8.375 1.00 0.63 C ATOM 623 O GLY A 37 -8.340 -3.924 -8.132 1.00 0.87 O ATOM 0 H GLY A 37 -6.713 -0.599 -7.579 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -8.616 -1.858 -6.544 1.00 0.73 H new ATOM 0 HA3 GLY A 37 -9.540 -1.388 -7.958 1.00 0.73 H new ATOM 627 N CYS A 38 -7.036 -2.527 -9.321 1.00 0.66 N ATOM 628 CA CYS A 38 -6.495 -3.524 -10.242 1.00 0.59 C ATOM 629 C CYS A 38 -4.978 -3.558 -10.105 1.00 0.64 C ATOM 630 O CYS A 38 -4.415 -2.702 -9.427 1.00 1.23 O ATOM 631 CB CYS A 38 -6.844 -3.125 -11.675 1.00 0.95 C ATOM 632 SG CYS A 38 -8.566 -2.664 -11.987 1.00 1.36 S ATOM 0 H CYS A 38 -6.647 -1.595 -9.467 1.00 0.66 H new ATOM 0 HA CYS A 38 -6.917 -4.502 -10.011 1.00 0.59 H new ATOM 0 HB2 CYS A 38 -6.209 -2.286 -11.960 1.00 0.95 H new ATOM 0 HB3 CYS A 38 -6.589 -3.956 -12.333 1.00 0.95 H new ATOM 637 N GLY A 39 -4.328 -4.535 -10.748 1.00 0.58 N ATOM 638 CA GLY A 39 -2.877 -4.692 -10.859 1.00 0.68 C ATOM 639 C GLY A 39 -2.090 -4.172 -9.655 1.00 0.80 C ATOM 640 O GLY A 39 -1.109 -3.447 -9.826 1.00 1.62 O ATOM 0 H GLY A 39 -4.831 -5.279 -11.232 1.00 0.58 H new ATOM 0 HA2 GLY A 39 -2.648 -5.749 -10.998 1.00 0.68 H new ATOM 0 HA3 GLY A 39 -2.535 -4.171 -11.753 1.00 0.68 H new ATOM 644 N GLY A 40 -2.537 -4.525 -8.448 1.00 0.52 N ATOM 645 CA GLY A 40 -1.919 -4.076 -7.217 1.00 0.43 C ATOM 646 C GLY A 40 -0.861 -5.086 -6.792 1.00 0.55 C ATOM 647 O GLY A 40 -0.133 -5.637 -7.616 1.00 1.14 O ATOM 0 H GLY A 40 -3.343 -5.134 -8.306 1.00 0.52 H new ATOM 0 HA2 GLY A 40 -1.466 -3.095 -7.360 1.00 0.43 H new ATOM 0 HA3 GLY A 40 -2.672 -3.969 -6.436 1.00 0.43 H new ATOM 651 N ASN A 41 -0.798 -5.331 -5.487 1.00 0.45 N ATOM 652 CA ASN A 41 0.026 -6.327 -4.847 1.00 0.43 C ATOM 653 C ASN A 41 -0.513 -6.530 -3.432 1.00 0.41 C ATOM 654 O ASN A 41 -1.546 -5.952 -3.092 1.00 0.46 O ATOM 655 CB ASN A 41 1.463 -5.811 -4.814 1.00 0.39 C ATOM 656 CG ASN A 41 1.588 -4.453 -4.125 1.00 0.38 C ATOM 657 OD1 ASN A 41 0.779 -4.072 -3.283 1.00 0.41 O ATOM 658 ND2 ASN A 41 2.573 -3.675 -4.537 1.00 0.43 N ATOM 0 H ASN A 41 -1.357 -4.804 -4.817 1.00 0.45 H new ATOM 0 HA ASN A 41 0.008 -7.277 -5.382 1.00 0.43 H new ATOM 0 HB2 ASN A 41 2.093 -6.535 -4.297 1.00 0.39 H new ATOM 0 HB3 ASN A 41 1.840 -5.732 -5.834 1.00 0.39 H new ATOM 0 HD21 ASN A 41 2.674 -2.735 -4.155 1.00 0.43 H new ATOM 0 HD22 ASN A 41 3.232 -4.015 -5.237 1.00 0.43 H new ATOM 665 N ALA A 42 0.217 -7.268 -2.589 1.00 0.39 N ATOM 666 CA ALA A 42 -0.206 -7.548 -1.215 1.00 0.38 C ATOM 667 C ALA A 42 0.217 -6.454 -0.232 1.00 0.43 C ATOM 668 O ALA A 42 0.203 -6.680 0.975 1.00 0.85 O ATOM 669 CB ALA A 42 0.339 -8.920 -0.802 1.00 0.45 C ATOM 0 H ALA A 42 1.113 -7.686 -2.839 1.00 0.39 H new ATOM 0 HA ALA A 42 -1.295 -7.561 -1.184 1.00 0.38 H new ATOM 0 HB1 ALA A 42 0.031 -9.141 0.220 1.00 0.45 H new ATOM 0 HB2 ALA A 42 -0.053 -9.684 -1.473 1.00 0.45 H new ATOM 0 HB3 ALA A 42 1.427 -8.911 -0.859 1.00 0.45 H new ATOM 675 N ASN A 43 0.578 -5.267 -0.729 1.00 0.36 N ATOM 676 CA ASN A 43 0.958 -4.136 0.098 1.00 0.35 C ATOM 677 C ASN A 43 -0.213 -3.156 0.102 1.00 0.38 C ATOM 678 O ASN A 43 -0.169 -2.129 -0.574 1.00 0.52 O ATOM 679 CB ASN A 43 2.257 -3.524 -0.452 1.00 0.38 C ATOM 680 CG ASN A 43 2.960 -2.640 0.566 1.00 0.34 C ATOM 681 OD1 ASN A 43 2.448 -2.405 1.657 1.00 0.35 O ATOM 682 ND2 ASN A 43 4.128 -2.118 0.210 1.00 0.36 N ATOM 0 H ASN A 43 0.612 -5.070 -1.729 1.00 0.36 H new ATOM 0 HA ASN A 43 1.163 -4.427 1.128 1.00 0.35 H new ATOM 0 HB2 ASN A 43 2.930 -4.324 -0.760 1.00 0.38 H new ATOM 0 HB3 ASN A 43 2.030 -2.938 -1.343 1.00 0.38 H new ATOM 0 HD21 ASN A 43 4.628 -1.501 0.851 1.00 0.36 H new ATOM 0 HD22 ASN A 43 4.526 -2.334 -0.704 1.00 0.36 H new ATOM 689 N ARG A 44 -1.302 -3.506 0.795 1.00 0.34 N ATOM 690 CA ARG A 44 -2.494 -2.662 0.836 1.00 0.37 C ATOM 691 C ARG A 44 -3.330 -2.923 2.084 1.00 0.35 C ATOM 692 O ARG A 44 -3.612 -4.072 2.415 1.00 0.42 O ATOM 693 CB ARG A 44 -3.320 -2.868 -0.438 1.00 0.51 C ATOM 694 CG ARG A 44 -3.741 -1.522 -1.040 1.00 0.29 C ATOM 695 CD ARG A 44 -4.018 -1.653 -2.539 1.00 0.34 C ATOM 696 NE ARG A 44 -2.859 -2.243 -3.237 1.00 1.29 N ATOM 697 CZ ARG A 44 -1.956 -1.591 -3.978 1.00 2.97 C ATOM 698 NH1 ARG A 44 -2.167 -0.340 -4.365 1.00 3.94 N ATOM 699 NH2 ARG A 44 -0.827 -2.173 -4.369 1.00 3.90 N ATOM 0 H ARG A 44 -1.379 -4.368 1.334 1.00 0.34 H new ATOM 0 HA ARG A 44 -2.174 -1.621 0.884 1.00 0.37 H new ATOM 0 HB2 ARG A 44 -2.737 -3.431 -1.167 1.00 0.51 H new ATOM 0 HB3 ARG A 44 -4.205 -3.462 -0.210 1.00 0.51 H new ATOM 0 HG2 ARG A 44 -4.634 -1.156 -0.532 1.00 0.29 H new ATOM 0 HG3 ARG A 44 -2.956 -0.784 -0.875 1.00 0.29 H new ATOM 0 HD2 ARG A 44 -4.899 -2.275 -2.698 1.00 0.34 H new ATOM 0 HD3 ARG A 44 -4.241 -0.672 -2.959 1.00 0.34 H new ATOM 0 HE ARG A 44 -2.734 -3.251 -3.145 1.00 1.29 H new ATOM 0 HH11 ARG A 44 -3.027 0.138 -4.098 1.00 3.94 H new ATOM 0 HH12 ARG A 44 -1.469 0.144 -4.930 1.00 3.94 H new ATOM 0 HH21 ARG A 44 -0.633 -3.139 -4.104 1.00 3.90 H new ATOM 0 HH22 ARG A 44 -0.155 -1.654 -4.934 1.00 3.90 H new ATOM 713 N PHE A 45 -3.719 -1.837 2.750 1.00 0.32 N ATOM 714 CA PHE A 45 -4.413 -1.814 4.023 1.00 0.32 C ATOM 715 C PHE A 45 -5.453 -0.703 3.954 1.00 0.28 C ATOM 716 O PHE A 45 -5.179 0.367 3.408 1.00 0.26 O ATOM 717 CB PHE A 45 -3.389 -1.549 5.130 1.00 0.35 C ATOM 718 CG PHE A 45 -2.268 -2.572 5.183 1.00 0.40 C ATOM 719 CD1 PHE A 45 -1.126 -2.413 4.371 1.00 0.45 C ATOM 720 CD2 PHE A 45 -2.396 -3.720 5.986 1.00 0.51 C ATOM 721 CE1 PHE A 45 -0.122 -3.395 4.361 1.00 0.58 C ATOM 722 CE2 PHE A 45 -1.382 -4.690 5.996 1.00 0.59 C ATOM 723 CZ PHE A 45 -0.259 -4.537 5.167 1.00 0.63 C ATOM 0 H PHE A 45 -3.545 -0.899 2.389 1.00 0.32 H new ATOM 0 HA PHE A 45 -4.909 -2.761 4.237 1.00 0.32 H new ATOM 0 HB2 PHE A 45 -2.958 -0.558 4.985 1.00 0.35 H new ATOM 0 HB3 PHE A 45 -3.902 -1.535 6.092 1.00 0.35 H new ATOM 0 HD1 PHE A 45 -1.023 -1.532 3.754 1.00 0.45 H new ATOM 0 HD2 PHE A 45 -3.277 -3.855 6.596 1.00 0.51 H new ATOM 0 HE1 PHE A 45 0.751 -3.273 3.737 1.00 0.58 H new ATOM 0 HE2 PHE A 45 -1.465 -5.553 6.640 1.00 0.59 H new ATOM 0 HZ PHE A 45 0.504 -5.302 5.149 1.00 0.63 H new ATOM 733 N LYS A 46 -6.644 -0.951 4.500 1.00 0.33 N ATOM 734 CA LYS A 46 -7.684 0.065 4.582 1.00 0.34 C ATOM 735 C LYS A 46 -7.290 1.156 5.584 1.00 0.32 C ATOM 736 O LYS A 46 -7.824 2.260 5.507 1.00 0.37 O ATOM 737 CB LYS A 46 -9.033 -0.575 4.957 1.00 0.39 C ATOM 738 CG LYS A 46 -9.565 -1.552 3.891 1.00 1.50 C ATOM 739 CD LYS A 46 -10.161 -0.871 2.641 1.00 2.56 C ATOM 740 CE LYS A 46 -11.692 -0.745 2.687 1.00 3.15 C ATOM 741 NZ LYS A 46 -12.159 0.212 3.710 1.00 3.69 N ATOM 0 H LYS A 46 -6.910 -1.854 4.893 1.00 0.33 H new ATOM 0 HA LYS A 46 -7.794 0.532 3.603 1.00 0.34 H new ATOM 0 HB2 LYS A 46 -8.924 -1.105 5.903 1.00 0.39 H new ATOM 0 HB3 LYS A 46 -9.769 0.213 5.116 1.00 0.39 H new ATOM 0 HG2 LYS A 46 -8.752 -2.208 3.579 1.00 1.50 H new ATOM 0 HG3 LYS A 46 -10.329 -2.184 4.344 1.00 1.50 H new ATOM 0 HD2 LYS A 46 -9.725 0.122 2.535 1.00 2.56 H new ATOM 0 HD3 LYS A 46 -9.877 -1.440 1.756 1.00 2.56 H new ATOM 0 HE2 LYS A 46 -12.055 -0.430 1.709 1.00 3.15 H new ATOM 0 HE3 LYS A 46 -12.126 -1.724 2.888 1.00 3.15 H new ATOM 0 HZ1 LYS A 46 -13.197 0.269 3.684 1.00 3.69 H new ATOM 0 HZ2 LYS A 46 -11.853 -0.109 4.651 1.00 3.69 H new ATOM 0 HZ3 LYS A 46 -11.756 1.151 3.517 1.00 3.69 H new ATOM 755 N THR A 47 -6.379 0.854 6.515 1.00 0.30 N ATOM 756 CA THR A 47 -5.942 1.783 7.550 1.00 0.29 C ATOM 757 C THR A 47 -4.415 1.797 7.647 1.00 0.27 C ATOM 758 O THR A 47 -3.746 0.791 7.390 1.00 0.32 O ATOM 759 CB THR A 47 -6.581 1.410 8.892 1.00 0.35 C ATOM 760 OG1 THR A 47 -6.182 0.103 9.243 1.00 0.51 O ATOM 761 CG2 THR A 47 -8.110 1.464 8.845 1.00 0.48 C ATOM 0 H THR A 47 -5.921 -0.056 6.567 1.00 0.30 H new ATOM 0 HA THR A 47 -6.267 2.789 7.285 1.00 0.29 H new ATOM 0 HB THR A 47 -6.245 2.138 9.631 1.00 0.35 H new ATOM 0 HG1 THR A 47 -6.585 -0.143 10.102 1.00 0.51 H new ATOM 0 HG21 THR A 47 -8.514 1.191 9.820 1.00 0.48 H new ATOM 0 HG22 THR A 47 -8.431 2.474 8.589 1.00 0.48 H new ATOM 0 HG23 THR A 47 -8.476 0.765 8.093 1.00 0.48 H new ATOM 769 N ILE A 48 -3.863 2.950 8.036 1.00 0.31 N ATOM 770 CA ILE A 48 -2.444 3.099 8.324 1.00 0.36 C ATOM 771 C ILE A 48 -2.081 2.240 9.521 1.00 0.31 C ATOM 772 O ILE A 48 -0.984 1.697 9.561 1.00 0.31 O ATOM 773 CB ILE A 48 -2.111 4.593 8.542 1.00 0.55 C ATOM 774 CG1 ILE A 48 -0.712 5.004 8.055 1.00 0.94 C ATOM 775 CG2 ILE A 48 -2.425 5.082 9.963 1.00 0.62 C ATOM 776 CD1 ILE A 48 0.342 4.920 9.148 1.00 1.25 C ATOM 0 H ILE A 48 -4.398 3.810 8.159 1.00 0.31 H new ATOM 0 HA ILE A 48 -1.845 2.756 7.481 1.00 0.36 H new ATOM 0 HB ILE A 48 -2.799 5.127 7.886 1.00 0.55 H new ATOM 0 HG12 ILE A 48 -0.419 4.362 7.224 1.00 0.94 H new ATOM 0 HG13 ILE A 48 -0.751 6.024 7.672 1.00 0.94 H new ATOM 0 HG21 ILE A 48 -2.168 6.138 10.049 1.00 0.62 H new ATOM 0 HG22 ILE A 48 -3.487 4.949 10.167 1.00 0.62 H new ATOM 0 HG23 ILE A 48 -1.842 4.507 10.683 1.00 0.62 H new ATOM 0 HD11 ILE A 48 1.309 5.222 8.745 1.00 1.25 H new ATOM 0 HD12 ILE A 48 0.068 5.582 9.969 1.00 1.25 H new ATOM 0 HD13 ILE A 48 0.406 3.895 9.514 1.00 1.25 H new ATOM 788 N GLU A 49 -2.979 2.118 10.500 1.00 0.36 N ATOM 789 CA GLU A 49 -2.687 1.353 11.692 1.00 0.42 C ATOM 790 C GLU A 49 -2.528 -0.126 11.369 1.00 0.37 C ATOM 791 O GLU A 49 -1.608 -0.734 11.902 1.00 0.43 O ATOM 792 CB GLU A 49 -3.723 1.635 12.784 1.00 0.56 C ATOM 793 CG GLU A 49 -5.128 1.148 12.409 1.00 2.08 C ATOM 794 CD GLU A 49 -6.183 2.167 12.800 1.00 3.16 C ATOM 795 OE1 GLU A 49 -6.393 3.075 11.967 1.00 3.96 O ATOM 796 OE2 GLU A 49 -6.725 2.035 13.915 1.00 3.97 O ATOM 0 H GLU A 49 -3.907 2.540 10.482 1.00 0.36 H new ATOM 0 HA GLU A 49 -1.726 1.674 12.094 1.00 0.42 H new ATOM 0 HB2 GLU A 49 -3.410 1.151 13.709 1.00 0.56 H new ATOM 0 HB3 GLU A 49 -3.755 2.707 12.980 1.00 0.56 H new ATOM 0 HG2 GLU A 49 -5.177 0.962 11.336 1.00 2.08 H new ATOM 0 HG3 GLU A 49 -5.332 0.200 12.906 1.00 2.08 H new ATOM 803 N GLU A 50 -3.347 -0.703 10.479 1.00 0.32 N ATOM 804 CA GLU A 50 -3.164 -2.107 10.130 1.00 0.38 C ATOM 805 C GLU A 50 -1.766 -2.281 9.523 1.00 0.37 C ATOM 806 O GLU A 50 -0.961 -3.075 10.011 1.00 0.59 O ATOM 807 CB GLU A 50 -4.286 -2.579 9.194 1.00 0.43 C ATOM 808 CG GLU A 50 -4.519 -4.096 9.275 1.00 1.28 C ATOM 809 CD GLU A 50 -5.221 -4.484 10.574 1.00 2.39 C ATOM 810 OE1 GLU A 50 -6.288 -3.888 10.837 1.00 3.07 O ATOM 811 OE2 GLU A 50 -4.680 -5.362 11.278 1.00 3.71 O ATOM 0 H GLU A 50 -4.117 -0.233 10.004 1.00 0.32 H new ATOM 0 HA GLU A 50 -3.228 -2.736 11.018 1.00 0.38 H new ATOM 0 HB2 GLU A 50 -5.210 -2.059 9.447 1.00 0.43 H new ATOM 0 HB3 GLU A 50 -4.038 -2.307 8.168 1.00 0.43 H new ATOM 0 HG2 GLU A 50 -5.120 -4.419 8.425 1.00 1.28 H new ATOM 0 HG3 GLU A 50 -3.564 -4.616 9.207 1.00 1.28 H new ATOM 818 N CYS A 51 -1.449 -1.468 8.504 1.00 0.24 N ATOM 819 CA CYS A 51 -0.129 -1.485 7.878 1.00 0.25 C ATOM 820 C CYS A 51 0.976 -1.367 8.928 1.00 0.19 C ATOM 821 O CYS A 51 1.905 -2.179 8.975 1.00 0.22 O ATOM 822 CB CYS A 51 -0.024 -0.363 6.836 1.00 0.31 C ATOM 823 SG CYS A 51 1.565 -0.233 5.997 1.00 0.47 S ATOM 0 H CYS A 51 -2.095 -0.790 8.099 1.00 0.24 H new ATOM 0 HA CYS A 51 0.002 -2.440 7.370 1.00 0.25 H new ATOM 0 HB2 CYS A 51 -0.800 -0.513 6.086 1.00 0.31 H new ATOM 0 HB3 CYS A 51 -0.235 0.587 7.327 1.00 0.31 H new ATOM 828 N ARG A 52 0.884 -0.339 9.775 1.00 0.19 N ATOM 829 CA ARG A 52 1.944 -0.048 10.723 1.00 0.30 C ATOM 830 C ARG A 52 2.056 -1.178 11.745 1.00 0.41 C ATOM 831 O ARG A 52 3.161 -1.600 12.058 1.00 0.50 O ATOM 832 CB ARG A 52 1.734 1.361 11.297 1.00 0.67 C ATOM 833 CG ARG A 52 3.038 1.980 11.815 1.00 1.13 C ATOM 834 CD ARG A 52 2.955 3.512 11.836 1.00 1.57 C ATOM 835 NE ARG A 52 1.929 4.002 12.768 1.00 0.87 N ATOM 836 CZ ARG A 52 2.147 4.331 14.052 1.00 1.73 C ATOM 837 NH1 ARG A 52 3.324 4.051 14.624 1.00 2.26 N ATOM 838 NH2 ARG A 52 1.188 4.943 14.756 1.00 2.99 N ATOM 0 H ARG A 52 0.089 0.298 9.818 1.00 0.19 H new ATOM 0 HA ARG A 52 2.922 -0.020 10.243 1.00 0.30 H new ATOM 0 HB2 ARG A 52 1.310 2.005 10.527 1.00 0.67 H new ATOM 0 HB3 ARG A 52 1.009 1.315 12.109 1.00 0.67 H new ATOM 0 HG2 ARG A 52 3.245 1.611 12.819 1.00 1.13 H new ATOM 0 HG3 ARG A 52 3.869 1.667 11.183 1.00 1.13 H new ATOM 0 HD2 ARG A 52 3.925 3.922 12.118 1.00 1.57 H new ATOM 0 HD3 ARG A 52 2.735 3.876 10.832 1.00 1.57 H new ATOM 0 HE ARG A 52 0.978 4.100 12.412 1.00 0.87 H new ATOM 0 HH11 ARG A 52 4.056 3.588 14.085 1.00 2.26 H new ATOM 0 HH12 ARG A 52 3.489 4.301 15.599 1.00 2.26 H new ATOM 0 HH21 ARG A 52 0.293 5.159 14.318 1.00 2.99 H new ATOM 0 HH22 ARG A 52 1.352 5.193 15.731 1.00 2.99 H new ATOM 852 N ARG A 53 0.938 -1.737 12.203 1.00 0.47 N ATOM 853 CA ARG A 53 0.954 -2.846 13.148 1.00 0.63 C ATOM 854 C ARG A 53 1.490 -4.126 12.493 1.00 0.63 C ATOM 855 O ARG A 53 2.063 -4.976 13.170 1.00 0.76 O ATOM 856 CB ARG A 53 -0.452 -3.056 13.735 1.00 0.78 C ATOM 857 CG ARG A 53 -0.377 -3.633 15.153 1.00 1.61 C ATOM 858 CD ARG A 53 -0.033 -2.528 16.171 1.00 2.75 C ATOM 859 NE ARG A 53 1.105 -2.898 17.031 1.00 3.80 N ATOM 860 CZ ARG A 53 1.285 -2.576 18.320 1.00 5.00 C ATOM 861 NH1 ARG A 53 0.361 -1.885 18.999 1.00 5.42 N ATOM 862 NH2 ARG A 53 2.408 -2.955 18.928 1.00 6.35 N ATOM 0 H ARG A 53 0.003 -1.435 11.931 1.00 0.47 H new ATOM 0 HA ARG A 53 1.632 -2.599 13.965 1.00 0.63 H new ATOM 0 HB2 ARG A 53 -0.987 -2.107 13.753 1.00 0.78 H new ATOM 0 HB3 ARG A 53 -1.020 -3.730 13.094 1.00 0.78 H new ATOM 0 HG2 ARG A 53 -1.330 -4.093 15.415 1.00 1.61 H new ATOM 0 HG3 ARG A 53 0.377 -4.419 15.192 1.00 1.61 H new ATOM 0 HD2 ARG A 53 0.201 -1.606 15.639 1.00 2.75 H new ATOM 0 HD3 ARG A 53 -0.905 -2.325 16.793 1.00 2.75 H new ATOM 0 HE ARG A 53 1.837 -3.461 16.598 1.00 3.80 H new ATOM 0 HH11 ARG A 53 -0.500 -1.593 18.536 1.00 5.42 H new ATOM 0 HH12 ARG A 53 0.518 -1.650 19.979 1.00 5.42 H new ATOM 0 HH21 ARG A 53 3.114 -3.481 18.413 1.00 6.35 H new ATOM 0 HH22 ARG A 53 2.562 -2.719 19.908 1.00 6.35 H new ATOM 876 N THR A 54 1.282 -4.284 11.183 1.00 0.56 N ATOM 877 CA THR A 54 1.753 -5.441 10.441 1.00 0.62 C ATOM 878 C THR A 54 3.278 -5.421 10.336 1.00 0.61 C ATOM 879 O THR A 54 3.919 -6.440 10.588 1.00 0.74 O ATOM 880 CB THR A 54 1.057 -5.481 9.066 1.00 0.63 C ATOM 881 OG1 THR A 54 -0.262 -5.968 9.212 1.00 0.65 O ATOM 882 CG2 THR A 54 1.774 -6.349 8.031 1.00 0.70 C ATOM 0 H THR A 54 0.779 -3.606 10.611 1.00 0.56 H new ATOM 0 HA THR A 54 1.493 -6.359 10.968 1.00 0.62 H new ATOM 0 HB THR A 54 1.072 -4.455 8.697 1.00 0.63 H new ATOM 0 HG1 THR A 54 -0.848 -5.242 9.511 1.00 0.65 H new ATOM 0 HG21 THR A 54 1.222 -6.325 7.091 1.00 0.70 H new ATOM 0 HG22 THR A 54 2.782 -5.966 7.870 1.00 0.70 H new ATOM 0 HG23 THR A 54 1.830 -7.376 8.393 1.00 0.70 H new ATOM 890 N CYS A 55 3.858 -4.297 9.899 1.00 0.52 N ATOM 891 CA CYS A 55 5.296 -4.256 9.598 1.00 0.61 C ATOM 892 C CYS A 55 6.135 -3.596 10.690 1.00 0.55 C ATOM 893 O CYS A 55 7.277 -4.006 10.905 1.00 0.65 O ATOM 894 CB CYS A 55 5.576 -3.587 8.253 1.00 0.64 C ATOM 895 SG CYS A 55 5.233 -4.613 6.807 1.00 1.73 S ATOM 0 H CYS A 55 3.365 -3.417 9.747 1.00 0.52 H new ATOM 0 HA CYS A 55 5.601 -5.301 9.549 1.00 0.61 H new ATOM 0 HB2 CYS A 55 4.979 -2.678 8.185 1.00 0.64 H new ATOM 0 HB3 CYS A 55 6.623 -3.284 8.225 1.00 0.64 H new ATOM 900 N VAL A 56 5.608 -2.549 11.325 1.00 0.49 N ATOM 901 CA VAL A 56 6.251 -1.829 12.416 1.00 0.52 C ATOM 902 C VAL A 56 5.738 -2.459 13.724 1.00 0.72 C ATOM 903 O VAL A 56 5.035 -3.467 13.679 1.00 0.81 O ATOM 904 CB VAL A 56 5.981 -0.308 12.254 1.00 0.46 C ATOM 905 CG1 VAL A 56 6.879 0.581 13.129 1.00 0.64 C ATOM 906 CG2 VAL A 56 6.197 0.117 10.795 1.00 0.37 C ATOM 0 H VAL A 56 4.693 -2.169 11.084 1.00 0.49 H new ATOM 0 HA VAL A 56 7.338 -1.916 12.420 1.00 0.52 H new ATOM 0 HB VAL A 56 4.948 -0.166 12.572 1.00 0.46 H new ATOM 0 HG11 VAL A 56 6.630 1.629 12.959 1.00 0.64 H new ATOM 0 HG12 VAL A 56 6.721 0.336 14.179 1.00 0.64 H new ATOM 0 HG13 VAL A 56 7.924 0.410 12.870 1.00 0.64 H new ATOM 0 HG21 VAL A 56 6.005 1.185 10.695 1.00 0.37 H new ATOM 0 HG22 VAL A 56 7.225 -0.095 10.503 1.00 0.37 H new ATOM 0 HG23 VAL A 56 5.515 -0.437 10.150 1.00 0.37 H new ATOM 916 N GLY A 57 6.127 -1.919 14.882 1.00 0.88 N ATOM 917 CA GLY A 57 5.720 -2.448 16.173 1.00 1.13 C ATOM 918 C GLY A 57 4.198 -2.511 16.307 1.00 2.22 C ATOM 919 O GLY A 57 3.578 -1.454 16.374 1.00 3.31 O ATOM 0 H GLY A 57 6.734 -1.102 14.944 1.00 0.88 H new ATOM 0 HA2 GLY A 57 6.138 -3.446 16.305 1.00 1.13 H new ATOM 0 HA3 GLY A 57 6.129 -1.823 16.967 1.00 1.13 H new