USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=10 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.116 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= 0.15 USER MOD Single : A 22 TYR OH : rot 30:sc= -1.21 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 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+ -175:sc= 0 (180deg=-0.0104) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.0561 USER MOD Single : A 36 SER OG : rot -75:sc= 1.11 USER MOD Single : A 41 ASN : amide:sc= -1.19 K(o=-1.2,f=-12!) USER MOD Single : A 43 ASN : amide:sc= 2.69 K(o=2.7,f=-6.6!) USER MOD Single : A 46 LYS NZ :NH3+ 156:sc= -0.0948 (180deg=-0.565) USER MOD Single : A 47 THR OG1 : rot 150:sc= 0.474 USER MOD Single : A 54 THR OG1 : rot 75:sc= 0.647 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.737 -7.831 6.712 1.00 0.51 N ATOM 12 CA ALA A 2 6.095 -8.703 5.732 1.00 0.56 C ATOM 13 C ALA A 2 6.940 -8.756 4.458 1.00 0.45 C ATOM 14 O ALA A 2 7.738 -7.852 4.217 1.00 0.55 O ATOM 15 CB ALA A 2 4.685 -8.188 5.428 1.00 0.83 C ATOM 0 HA ALA A 2 6.015 -9.712 6.137 1.00 0.56 H new ATOM 0 HB1 ALA A 2 4.209 -8.841 4.696 1.00 0.83 H new ATOM 0 HB2 ALA A 2 4.095 -8.179 6.345 1.00 0.83 H new ATOM 0 HB3 ALA A 2 4.746 -7.177 5.026 1.00 0.83 H new ATOM 21 N LYS A 3 6.773 -9.794 3.629 1.00 0.57 N ATOM 22 CA LYS A 3 7.568 -9.907 2.407 1.00 0.53 C ATOM 23 C LYS A 3 7.095 -8.806 1.471 1.00 0.45 C ATOM 24 O LYS A 3 7.871 -7.955 1.042 1.00 0.43 O ATOM 25 CB LYS A 3 7.423 -11.289 1.743 1.00 0.68 C ATOM 26 CG LYS A 3 8.703 -12.148 1.756 1.00 0.76 C ATOM 27 CD LYS A 3 8.865 -12.910 3.094 1.00 2.09 C ATOM 28 CE LYS A 3 9.891 -12.298 4.066 1.00 3.18 C ATOM 29 NZ LYS A 3 9.613 -12.646 5.480 1.00 4.77 N ATOM 0 H LYS A 3 6.108 -10.552 3.780 1.00 0.57 H new ATOM 0 HA LYS A 3 8.627 -9.800 2.642 1.00 0.53 H new ATOM 0 HB2 LYS A 3 6.628 -11.838 2.248 1.00 0.68 H new ATOM 0 HB3 LYS A 3 7.106 -11.149 0.709 1.00 0.68 H new ATOM 0 HG2 LYS A 3 8.672 -12.861 0.932 1.00 0.76 H new ATOM 0 HG3 LYS A 3 9.572 -11.510 1.593 1.00 0.76 H new ATOM 0 HD2 LYS A 3 7.896 -12.953 3.591 1.00 2.09 H new ATOM 0 HD3 LYS A 3 9.158 -13.937 2.878 1.00 2.09 H new ATOM 0 HE2 LYS A 3 10.890 -12.644 3.800 1.00 3.18 H new ATOM 0 HE3 LYS A 3 9.889 -11.214 3.955 1.00 3.18 H new ATOM 0 HZ1 LYS A 3 10.332 -12.210 6.093 1.00 4.77 H new ATOM 0 HZ2 LYS A 3 8.671 -12.293 5.746 1.00 4.77 H new ATOM 0 HZ3 LYS A 3 9.641 -13.679 5.595 1.00 4.77 H new ATOM 43 N TYR A 4 5.786 -8.796 1.230 1.00 0.44 N ATOM 44 CA TYR A 4 5.132 -7.800 0.406 1.00 0.43 C ATOM 45 C TYR A 4 5.331 -6.382 0.922 1.00 0.34 C ATOM 46 O TYR A 4 5.101 -5.422 0.196 1.00 0.44 O ATOM 47 CB TYR A 4 3.640 -8.105 0.325 1.00 0.48 C ATOM 48 CG TYR A 4 2.951 -8.222 1.667 1.00 0.37 C ATOM 49 CD1 TYR A 4 2.700 -7.072 2.439 1.00 0.40 C ATOM 50 CD2 TYR A 4 2.558 -9.484 2.146 1.00 0.47 C ATOM 51 CE1 TYR A 4 2.063 -7.189 3.680 1.00 0.53 C ATOM 52 CE2 TYR A 4 1.898 -9.593 3.380 1.00 0.39 C ATOM 53 CZ TYR A 4 1.601 -8.440 4.121 1.00 0.41 C ATOM 54 OH TYR A 4 0.941 -8.556 5.305 1.00 0.56 O ATOM 0 H TYR A 4 5.146 -9.493 1.611 1.00 0.44 H new ATOM 0 HA TYR A 4 5.590 -7.851 -0.582 1.00 0.43 H new ATOM 0 HB2 TYR A 4 3.152 -7.320 -0.253 1.00 0.48 H new ATOM 0 HB3 TYR A 4 3.502 -9.037 -0.223 1.00 0.48 H new ATOM 0 HD1 TYR A 4 2.999 -6.100 2.074 1.00 0.40 H new ATOM 0 HD2 TYR A 4 2.764 -10.370 1.564 1.00 0.47 H new ATOM 0 HE1 TYR A 4 1.926 -6.315 4.300 1.00 0.53 H new ATOM 0 HE2 TYR A 4 1.619 -10.565 3.759 1.00 0.39 H new ATOM 0 HH TYR A 4 0.693 -9.493 5.451 1.00 0.56 H new ATOM 64 N CYS A 5 5.741 -6.236 2.181 1.00 0.24 N ATOM 65 CA CYS A 5 6.032 -4.929 2.733 1.00 0.24 C ATOM 66 C CYS A 5 7.120 -4.236 1.907 1.00 0.24 C ATOM 67 O CYS A 5 7.145 -3.015 1.819 1.00 0.28 O ATOM 68 CB CYS A 5 6.420 -5.036 4.210 1.00 0.27 C ATOM 69 SG CYS A 5 5.810 -3.624 5.131 1.00 0.78 S ATOM 0 H CYS A 5 5.877 -7.010 2.831 1.00 0.24 H new ATOM 0 HA CYS A 5 5.132 -4.316 2.681 1.00 0.24 H new ATOM 0 HB2 CYS A 5 6.013 -5.955 4.632 1.00 0.27 H new ATOM 0 HB3 CYS A 5 7.504 -5.096 4.303 1.00 0.27 H new ATOM 74 N LYS A 6 7.998 -5.024 1.264 1.00 0.23 N ATOM 75 CA LYS A 6 9.017 -4.534 0.343 1.00 0.23 C ATOM 76 C LYS A 6 8.458 -4.037 -0.993 1.00 0.23 C ATOM 77 O LYS A 6 9.222 -3.515 -1.804 1.00 0.43 O ATOM 78 CB LYS A 6 10.115 -5.596 0.164 1.00 0.30 C ATOM 79 CG LYS A 6 11.126 -5.418 1.298 1.00 1.34 C ATOM 80 CD LYS A 6 12.130 -6.565 1.415 1.00 1.47 C ATOM 81 CE LYS A 6 11.934 -7.378 2.705 1.00 3.15 C ATOM 82 NZ LYS A 6 12.199 -8.812 2.488 1.00 3.92 N ATOM 0 H LYS A 6 8.013 -6.038 1.377 1.00 0.23 H new ATOM 0 HA LYS A 6 9.460 -3.646 0.795 1.00 0.23 H new ATOM 0 HB2 LYS A 6 9.686 -6.598 0.189 1.00 0.30 H new ATOM 0 HB3 LYS A 6 10.603 -5.482 -0.804 1.00 0.30 H new ATOM 0 HG2 LYS A 6 11.670 -4.486 1.145 1.00 1.34 H new ATOM 0 HG3 LYS A 6 10.587 -5.321 2.241 1.00 1.34 H new ATOM 0 HD2 LYS A 6 12.028 -7.224 0.553 1.00 1.47 H new ATOM 0 HD3 LYS A 6 13.143 -6.163 1.391 1.00 1.47 H new ATOM 0 HE2 LYS A 6 12.599 -6.998 3.480 1.00 3.15 H new ATOM 0 HE3 LYS A 6 10.914 -7.247 3.067 1.00 3.15 H new ATOM 0 HZ1 LYS A 6 12.057 -9.330 3.379 1.00 3.92 H new ATOM 0 HZ2 LYS A 6 11.547 -9.180 1.766 1.00 3.92 H new ATOM 0 HZ3 LYS A 6 13.180 -8.939 2.166 1.00 3.92 H new ATOM 96 N LEU A 7 7.157 -4.178 -1.250 1.00 0.35 N ATOM 97 CA LEU A 7 6.588 -3.764 -2.517 1.00 0.40 C ATOM 98 C LEU A 7 6.408 -2.244 -2.541 1.00 0.39 C ATOM 99 O LEU A 7 5.838 -1.686 -1.605 1.00 0.40 O ATOM 100 CB LEU A 7 5.258 -4.472 -2.758 1.00 0.47 C ATOM 101 CG LEU A 7 5.450 -5.990 -2.893 1.00 0.50 C ATOM 102 CD1 LEU A 7 4.117 -6.726 -2.813 1.00 0.50 C ATOM 103 CD2 LEU A 7 6.157 -6.372 -4.201 1.00 0.58 C ATOM 0 H LEU A 7 6.485 -4.576 -0.594 1.00 0.35 H new ATOM 0 HA LEU A 7 7.271 -4.043 -3.319 1.00 0.40 H new ATOM 0 HB2 LEU A 7 4.577 -4.261 -1.933 1.00 0.47 H new ATOM 0 HB3 LEU A 7 4.794 -4.080 -3.663 1.00 0.47 H new ATOM 0 HG LEU A 7 6.082 -6.291 -2.058 1.00 0.50 H new ATOM 0 HD11 LEU A 7 4.287 -7.798 -2.912 1.00 0.50 H new ATOM 0 HD12 LEU A 7 3.645 -6.520 -1.852 1.00 0.50 H new ATOM 0 HD13 LEU A 7 3.465 -6.386 -3.618 1.00 0.50 H new ATOM 0 HD21 LEU A 7 6.270 -7.455 -4.251 1.00 0.58 H new ATOM 0 HD22 LEU A 7 5.564 -6.030 -5.049 1.00 0.58 H new ATOM 0 HD23 LEU A 7 7.140 -5.903 -4.234 1.00 0.58 H new ATOM 115 N PRO A 8 6.867 -1.563 -3.600 1.00 0.44 N ATOM 116 CA PRO A 8 6.737 -0.125 -3.736 1.00 0.41 C ATOM 117 C PRO A 8 5.285 0.281 -4.026 1.00 0.31 C ATOM 118 O PRO A 8 4.380 -0.554 -4.086 1.00 0.28 O ATOM 119 CB PRO A 8 7.695 0.255 -4.872 1.00 0.52 C ATOM 120 CG PRO A 8 7.838 -1.017 -5.712 1.00 0.74 C ATOM 121 CD PRO A 8 7.496 -2.163 -4.759 1.00 0.54 C ATOM 0 HA PRO A 8 6.992 0.402 -2.817 1.00 0.41 H new ATOM 0 HB2 PRO A 8 7.296 1.077 -5.466 1.00 0.52 H new ATOM 0 HB3 PRO A 8 8.659 0.581 -4.483 1.00 0.52 H new ATOM 0 HG2 PRO A 8 7.164 -1.002 -6.569 1.00 0.74 H new ATOM 0 HG3 PRO A 8 8.850 -1.119 -6.104 1.00 0.74 H new ATOM 0 HD2 PRO A 8 6.826 -2.878 -5.237 1.00 0.54 H new ATOM 0 HD3 PRO A 8 8.394 -2.710 -4.473 1.00 0.54 H new ATOM 129 N LEU A 9 5.077 1.588 -4.214 1.00 0.37 N ATOM 130 CA LEU A 9 3.778 2.161 -4.523 1.00 0.32 C ATOM 131 C LEU A 9 3.243 1.561 -5.816 1.00 0.35 C ATOM 132 O LEU A 9 3.742 1.860 -6.899 1.00 0.72 O ATOM 133 CB LEU A 9 3.896 3.682 -4.655 1.00 0.32 C ATOM 134 CG LEU A 9 2.571 4.393 -4.972 1.00 0.30 C ATOM 135 CD1 LEU A 9 1.356 3.860 -4.191 1.00 0.39 C ATOM 136 CD2 LEU A 9 2.736 5.894 -4.693 1.00 0.43 C ATOM 0 H LEU A 9 5.822 2.282 -4.153 1.00 0.37 H new ATOM 0 HA LEU A 9 3.084 1.932 -3.714 1.00 0.32 H new ATOM 0 HB2 LEU A 9 4.298 4.086 -3.726 1.00 0.32 H new ATOM 0 HB3 LEU A 9 4.616 3.912 -5.441 1.00 0.32 H new ATOM 0 HG LEU A 9 2.359 4.195 -6.023 1.00 0.30 H new ATOM 0 HD11 LEU A 9 0.465 4.419 -4.478 1.00 0.39 H new ATOM 0 HD12 LEU A 9 1.211 2.804 -4.420 1.00 0.39 H new ATOM 0 HD13 LEU A 9 1.530 3.979 -3.122 1.00 0.39 H new ATOM 0 HD21 LEU A 9 1.802 6.410 -4.914 1.00 0.43 H new ATOM 0 HD22 LEU A 9 2.993 6.043 -3.644 1.00 0.43 H new ATOM 0 HD23 LEU A 9 3.530 6.296 -5.322 1.00 0.43 H new ATOM 148 N ARG A 10 2.212 0.727 -5.696 1.00 0.33 N ATOM 149 CA ARG A 10 1.572 0.091 -6.825 1.00 0.32 C ATOM 150 C ARG A 10 0.095 0.473 -6.820 1.00 0.31 C ATOM 151 O ARG A 10 -0.710 -0.251 -6.238 1.00 0.34 O ATOM 152 CB ARG A 10 1.793 -1.421 -6.701 1.00 0.47 C ATOM 153 CG ARG A 10 1.246 -2.254 -7.861 1.00 0.59 C ATOM 154 CD ARG A 10 1.898 -1.980 -9.224 1.00 0.88 C ATOM 155 NE ARG A 10 1.425 -0.723 -9.836 1.00 2.62 N ATOM 156 CZ ARG A 10 2.163 0.073 -10.633 1.00 3.79 C ATOM 157 NH1 ARG A 10 3.352 -0.344 -11.078 1.00 3.50 N ATOM 158 NH2 ARG A 10 1.720 1.286 -10.986 1.00 5.79 N ATOM 0 H ARG A 10 1.799 0.477 -4.797 1.00 0.33 H new ATOM 0 HA ARG A 10 1.991 0.416 -7.777 1.00 0.32 H new ATOM 0 HB2 ARG A 10 2.863 -1.610 -6.611 1.00 0.47 H new ATOM 0 HB3 ARG A 10 1.330 -1.766 -5.776 1.00 0.47 H new ATOM 0 HG2 ARG A 10 1.372 -3.310 -7.621 1.00 0.59 H new ATOM 0 HG3 ARG A 10 0.175 -2.072 -7.945 1.00 0.59 H new ATOM 0 HD2 ARG A 10 2.980 -1.936 -9.103 1.00 0.88 H new ATOM 0 HD3 ARG A 10 1.686 -2.810 -9.898 1.00 0.88 H new ATOM 0 HE ARG A 10 0.466 -0.435 -9.640 1.00 2.62 H new ATOM 0 HH11 ARG A 10 3.701 -1.265 -10.814 1.00 3.50 H new ATOM 0 HH12 ARG A 10 3.911 0.259 -11.682 1.00 3.50 H new ATOM 0 HH21 ARG A 10 0.815 1.616 -10.651 1.00 5.79 H new ATOM 0 HH22 ARG A 10 2.288 1.880 -11.590 1.00 5.79 H new ATOM 172 N ILE A 11 -0.270 1.603 -7.433 1.00 0.40 N ATOM 173 CA ILE A 11 -1.662 2.028 -7.576 1.00 0.48 C ATOM 174 C ILE A 11 -2.408 1.129 -8.553 1.00 0.37 C ATOM 175 O ILE A 11 -3.549 0.751 -8.307 1.00 0.40 O ATOM 176 CB ILE A 11 -1.713 3.482 -8.057 1.00 0.66 C ATOM 177 CG1 ILE A 11 -1.150 4.382 -6.951 1.00 1.05 C ATOM 178 CG2 ILE A 11 -3.142 3.905 -8.427 1.00 0.62 C ATOM 179 CD1 ILE A 11 0.098 5.110 -7.432 1.00 1.31 C ATOM 0 H ILE A 11 0.399 2.252 -7.847 1.00 0.40 H new ATOM 0 HA ILE A 11 -2.148 1.951 -6.603 1.00 0.48 H new ATOM 0 HB ILE A 11 -1.110 3.580 -8.960 1.00 0.66 H new ATOM 0 HG12 ILE A 11 -1.905 5.107 -6.646 1.00 1.05 H new ATOM 0 HG13 ILE A 11 -0.911 3.782 -6.073 1.00 1.05 H new ATOM 0 HG21 ILE A 11 -3.139 4.942 -8.764 1.00 0.62 H new ATOM 0 HG22 ILE A 11 -3.515 3.265 -9.226 1.00 0.62 H new ATOM 0 HG23 ILE A 11 -3.787 3.809 -7.554 1.00 0.62 H new ATOM 0 HD11 ILE A 11 0.481 5.743 -6.632 1.00 1.31 H new ATOM 0 HD12 ILE A 11 0.858 4.382 -7.714 1.00 1.31 H new ATOM 0 HD13 ILE A 11 -0.151 5.727 -8.295 1.00 1.31 H new ATOM 191 N GLY A 12 -1.765 0.836 -9.680 1.00 0.49 N ATOM 192 CA GLY A 12 -2.285 -0.029 -10.721 1.00 0.54 C ATOM 193 C GLY A 12 -2.357 0.702 -12.058 1.00 0.63 C ATOM 194 O GLY A 12 -2.348 1.931 -12.071 1.00 0.89 O ATOM 0 H GLY A 12 -0.840 1.208 -9.895 1.00 0.49 H new ATOM 0 HA2 GLY A 12 -1.649 -0.909 -10.818 1.00 0.54 H new ATOM 0 HA3 GLY A 12 -3.278 -0.382 -10.442 1.00 0.54 H new ATOM 198 N PRO A 13 -2.417 -0.036 -13.177 1.00 0.67 N ATOM 199 CA PRO A 13 -2.623 0.527 -14.501 1.00 0.79 C ATOM 200 C PRO A 13 -4.104 0.849 -14.770 1.00 0.82 C ATOM 201 O PRO A 13 -4.428 1.388 -15.826 1.00 1.13 O ATOM 202 CB PRO A 13 -2.066 -0.525 -15.466 1.00 0.92 C ATOM 203 CG PRO A 13 -2.176 -1.857 -14.718 1.00 1.00 C ATOM 204 CD PRO A 13 -2.258 -1.480 -13.239 1.00 0.65 C ATOM 0 HA PRO A 13 -2.117 1.485 -14.619 1.00 0.79 H new ATOM 0 HB2 PRO A 13 -2.635 -0.547 -16.395 1.00 0.92 H new ATOM 0 HB3 PRO A 13 -1.032 -0.307 -15.731 1.00 0.92 H new ATOM 0 HG2 PRO A 13 -3.059 -2.413 -15.032 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -1.312 -2.492 -14.915 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -3.098 -1.982 -12.759 1.00 0.65 H new ATOM 0 HD3 PRO A 13 -1.357 -1.792 -12.711 1.00 0.65 H new ATOM 212 N CYS A 14 -5.010 0.534 -13.835 1.00 0.70 N ATOM 213 CA CYS A 14 -6.417 0.906 -13.918 1.00 0.65 C ATOM 214 C CYS A 14 -6.593 2.401 -13.608 1.00 0.73 C ATOM 215 O CYS A 14 -5.645 3.080 -13.221 1.00 0.99 O ATOM 216 CB CYS A 14 -7.223 0.007 -12.969 1.00 0.67 C ATOM 217 SG CYS A 14 -8.043 -1.393 -13.760 1.00 0.92 S ATOM 0 H CYS A 14 -4.778 0.008 -12.993 1.00 0.70 H new ATOM 0 HA CYS A 14 -6.793 0.754 -14.930 1.00 0.65 H new ATOM 0 HB2 CYS A 14 -6.554 -0.372 -12.196 1.00 0.67 H new ATOM 0 HB3 CYS A 14 -7.977 0.615 -12.469 1.00 0.67 H new ATOM 222 N LYS A 15 -7.813 2.927 -13.780 1.00 0.75 N ATOM 223 CA LYS A 15 -8.126 4.355 -13.695 1.00 0.95 C ATOM 224 C LYS A 15 -9.238 4.572 -12.665 1.00 0.85 C ATOM 225 O LYS A 15 -10.240 5.229 -12.939 1.00 1.10 O ATOM 226 CB LYS A 15 -8.505 4.889 -15.090 1.00 1.27 C ATOM 227 CG LYS A 15 -7.299 4.831 -16.041 1.00 2.75 C ATOM 228 CD LYS A 15 -7.637 5.194 -17.498 1.00 3.22 C ATOM 229 CE LYS A 15 -7.406 6.672 -17.860 1.00 4.21 C ATOM 230 NZ LYS A 15 -8.590 7.523 -17.628 1.00 4.78 N ATOM 0 H LYS A 15 -8.630 2.353 -13.988 1.00 0.75 H new ATOM 0 HA LYS A 15 -7.253 4.915 -13.361 1.00 0.95 H new ATOM 0 HB2 LYS A 15 -9.326 4.300 -15.499 1.00 1.27 H new ATOM 0 HB3 LYS A 15 -8.860 5.916 -15.007 1.00 1.27 H new ATOM 0 HG2 LYS A 15 -6.528 5.510 -15.677 1.00 2.75 H new ATOM 0 HG3 LYS A 15 -6.876 3.827 -16.016 1.00 2.75 H new ATOM 0 HD2 LYS A 15 -7.036 4.573 -18.162 1.00 3.22 H new ATOM 0 HD3 LYS A 15 -8.681 4.946 -17.688 1.00 3.22 H new ATOM 0 HE2 LYS A 15 -6.571 7.056 -17.274 1.00 4.21 H new ATOM 0 HE3 LYS A 15 -7.118 6.741 -18.909 1.00 4.21 H new ATOM 0 HZ1 LYS A 15 -8.369 8.505 -17.891 1.00 4.78 H new ATOM 0 HZ2 LYS A 15 -9.383 7.180 -18.207 1.00 4.78 H new ATOM 0 HZ3 LYS A 15 -8.853 7.485 -16.623 1.00 4.78 H new ATOM 244 N ARG A 16 -9.032 4.014 -11.474 1.00 0.63 N ATOM 245 CA ARG A 16 -9.897 4.129 -10.309 1.00 0.53 C ATOM 246 C ARG A 16 -9.201 4.961 -9.227 1.00 0.44 C ATOM 247 O ARG A 16 -8.028 5.302 -9.366 1.00 0.58 O ATOM 248 CB ARG A 16 -10.221 2.721 -9.794 1.00 0.70 C ATOM 249 CG ARG A 16 -11.508 2.124 -10.368 1.00 0.87 C ATOM 250 CD ARG A 16 -12.716 2.311 -9.433 1.00 1.54 C ATOM 251 NE ARG A 16 -13.219 1.010 -8.951 1.00 2.19 N ATOM 252 CZ ARG A 16 -14.454 0.782 -8.472 1.00 3.17 C ATOM 253 NH1 ARG A 16 -15.301 1.803 -8.303 1.00 4.07 N ATOM 254 NH2 ARG A 16 -14.836 -0.463 -8.167 1.00 4.28 N ATOM 0 H ARG A 16 -8.211 3.438 -11.289 1.00 0.63 H new ATOM 0 HA ARG A 16 -10.826 4.633 -10.577 1.00 0.53 H new ATOM 0 HB2 ARG A 16 -9.389 2.059 -10.032 1.00 0.70 H new ATOM 0 HB3 ARG A 16 -10.302 2.753 -8.707 1.00 0.70 H new ATOM 0 HG2 ARG A 16 -11.722 2.590 -11.330 1.00 0.87 H new ATOM 0 HG3 ARG A 16 -11.359 1.060 -10.555 1.00 0.87 H new ATOM 0 HD2 ARG A 16 -12.430 2.932 -8.584 1.00 1.54 H new ATOM 0 HD3 ARG A 16 -13.510 2.839 -9.961 1.00 1.54 H new ATOM 0 HE ARG A 16 -12.576 0.219 -8.984 1.00 2.19 H new ATOM 0 HH11 ARG A 16 -15.009 2.752 -8.537 1.00 4.07 H new ATOM 0 HH12 ARG A 16 -16.239 1.633 -7.940 1.00 4.07 H new ATOM 0 HH21 ARG A 16 -14.190 -1.241 -8.298 1.00 4.28 H new ATOM 0 HH22 ARG A 16 -15.774 -0.634 -7.804 1.00 4.28 H new ATOM 268 N LYS A 17 -9.944 5.282 -8.164 1.00 0.39 N ATOM 269 CA LYS A 17 -9.485 6.046 -7.012 1.00 0.51 C ATOM 270 C LYS A 17 -10.176 5.494 -5.762 1.00 0.44 C ATOM 271 O LYS A 17 -11.383 5.679 -5.608 1.00 0.64 O ATOM 272 CB LYS A 17 -9.811 7.538 -7.221 1.00 0.78 C ATOM 273 CG LYS A 17 -8.681 8.269 -7.964 1.00 1.53 C ATOM 274 CD LYS A 17 -9.027 8.668 -9.409 1.00 2.69 C ATOM 275 CE LYS A 17 -7.777 8.516 -10.291 1.00 4.51 C ATOM 276 NZ LYS A 17 -7.847 9.313 -11.530 1.00 5.88 N ATOM 0 H LYS A 17 -10.922 5.003 -8.084 1.00 0.39 H new ATOM 0 HA LYS A 17 -8.406 5.954 -6.890 1.00 0.51 H new ATOM 0 HB2 LYS A 17 -10.738 7.632 -7.786 1.00 0.78 H new ATOM 0 HB3 LYS A 17 -9.977 8.013 -6.254 1.00 0.78 H new ATOM 0 HG2 LYS A 17 -8.416 9.167 -7.405 1.00 1.53 H new ATOM 0 HG3 LYS A 17 -7.798 7.630 -7.978 1.00 1.53 H new ATOM 0 HD2 LYS A 17 -9.833 8.040 -9.789 1.00 2.69 H new ATOM 0 HD3 LYS A 17 -9.384 9.697 -9.439 1.00 2.69 H new ATOM 0 HE2 LYS A 17 -6.898 8.817 -9.721 1.00 4.51 H new ATOM 0 HE3 LYS A 17 -7.646 7.465 -10.548 1.00 4.51 H new ATOM 0 HZ1 LYS A 17 -6.978 9.171 -12.084 1.00 5.88 H new ATOM 0 HZ2 LYS A 17 -8.669 9.011 -12.091 1.00 5.88 H new ATOM 0 HZ3 LYS A 17 -7.944 10.320 -11.290 1.00 5.88 H new ATOM 290 N ILE A 18 -9.438 4.761 -4.922 1.00 0.34 N ATOM 291 CA ILE A 18 -9.932 4.130 -3.704 1.00 0.30 C ATOM 292 C ILE A 18 -8.930 4.392 -2.568 1.00 0.34 C ATOM 293 O ILE A 18 -7.782 3.956 -2.672 1.00 0.31 O ATOM 294 CB ILE A 18 -10.118 2.616 -3.929 1.00 0.28 C ATOM 295 CG1 ILE A 18 -10.917 2.342 -5.217 1.00 0.37 C ATOM 296 CG2 ILE A 18 -10.810 2.010 -2.699 1.00 0.48 C ATOM 297 CD1 ILE A 18 -11.288 0.868 -5.395 1.00 0.60 C ATOM 0 H ILE A 18 -8.446 4.587 -5.081 1.00 0.34 H new ATOM 0 HA ILE A 18 -10.900 4.551 -3.434 1.00 0.30 H new ATOM 0 HB ILE A 18 -9.143 2.146 -4.056 1.00 0.28 H new ATOM 0 HG12 ILE A 18 -11.828 2.940 -5.206 1.00 0.37 H new ATOM 0 HG13 ILE A 18 -10.332 2.669 -6.076 1.00 0.37 H new ATOM 0 HG21 ILE A 18 -10.946 0.939 -2.849 1.00 0.48 H new ATOM 0 HG22 ILE A 18 -10.194 2.177 -1.816 1.00 0.48 H new ATOM 0 HG23 ILE A 18 -11.782 2.483 -2.558 1.00 0.48 H new ATOM 0 HD11 ILE A 18 -11.849 0.743 -6.321 1.00 0.60 H new ATOM 0 HD12 ILE A 18 -10.380 0.267 -5.437 1.00 0.60 H new ATOM 0 HD13 ILE A 18 -11.900 0.543 -4.553 1.00 0.60 H new ATOM 309 N PRO A 19 -9.327 5.059 -1.471 1.00 0.52 N ATOM 310 CA PRO A 19 -8.403 5.432 -0.412 1.00 0.57 C ATOM 311 C PRO A 19 -7.805 4.180 0.232 1.00 0.40 C ATOM 312 O PRO A 19 -8.549 3.331 0.724 1.00 0.53 O ATOM 313 CB PRO A 19 -9.212 6.269 0.585 1.00 0.84 C ATOM 314 CG PRO A 19 -10.678 5.936 0.298 1.00 0.83 C ATOM 315 CD PRO A 19 -10.697 5.420 -1.141 1.00 0.80 C ATOM 0 HA PRO A 19 -7.559 6.010 -0.787 1.00 0.57 H new ATOM 0 HB2 PRO A 19 -8.947 6.021 1.613 1.00 0.84 H new ATOM 0 HB3 PRO A 19 -9.018 7.333 0.453 1.00 0.84 H new ATOM 0 HG2 PRO A 19 -11.054 5.184 0.991 1.00 0.83 H new ATOM 0 HG3 PRO A 19 -11.311 6.816 0.409 1.00 0.83 H new ATOM 0 HD2 PRO A 19 -11.358 4.558 -1.235 1.00 0.80 H new ATOM 0 HD3 PRO A 19 -11.071 6.185 -1.822 1.00 0.80 H new ATOM 323 N SER A 20 -6.473 4.048 0.210 1.00 0.25 N ATOM 324 CA SER A 20 -5.766 2.932 0.824 1.00 0.22 C ATOM 325 C SER A 20 -4.416 3.401 1.376 1.00 0.25 C ATOM 326 O SER A 20 -4.012 4.548 1.190 1.00 0.22 O ATOM 327 CB SER A 20 -5.566 1.784 -0.179 1.00 0.29 C ATOM 328 OG SER A 20 -6.708 1.555 -0.978 1.00 0.34 O ATOM 0 H SER A 20 -5.855 4.723 -0.241 1.00 0.25 H new ATOM 0 HA SER A 20 -6.373 2.556 1.648 1.00 0.22 H new ATOM 0 HB2 SER A 20 -4.717 2.013 -0.823 1.00 0.29 H new ATOM 0 HB3 SER A 20 -5.318 0.872 0.363 1.00 0.29 H new ATOM 0 HG SER A 20 -6.860 2.328 -1.561 1.00 0.34 H new ATOM 334 N PHE A 21 -3.725 2.481 2.047 1.00 0.35 N ATOM 335 CA PHE A 21 -2.441 2.677 2.712 1.00 0.27 C ATOM 336 C PHE A 21 -1.517 1.524 2.334 1.00 0.26 C ATOM 337 O PHE A 21 -1.989 0.394 2.270 1.00 0.31 O ATOM 338 CB PHE A 21 -2.670 2.669 4.225 1.00 0.36 C ATOM 339 CG PHE A 21 -3.345 3.912 4.743 1.00 0.30 C ATOM 340 CD1 PHE A 21 -4.738 4.079 4.623 1.00 0.48 C ATOM 341 CD2 PHE A 21 -2.558 4.951 5.262 1.00 0.33 C ATOM 342 CE1 PHE A 21 -5.328 5.295 5.003 1.00 0.68 C ATOM 343 CE2 PHE A 21 -3.167 6.102 5.781 1.00 0.34 C ATOM 344 CZ PHE A 21 -4.547 6.293 5.614 1.00 0.52 C ATOM 0 H PHE A 21 -4.067 1.525 2.146 1.00 0.35 H new ATOM 0 HA PHE A 21 -1.993 3.624 2.411 1.00 0.27 H new ATOM 0 HB2 PHE A 21 -3.276 1.802 4.487 1.00 0.36 H new ATOM 0 HB3 PHE A 21 -1.710 2.551 4.728 1.00 0.36 H new ATOM 0 HD1 PHE A 21 -5.350 3.275 4.240 1.00 0.48 H new ATOM 0 HD2 PHE A 21 -1.482 4.864 5.262 1.00 0.33 H new ATOM 0 HE1 PHE A 21 -6.380 5.464 4.827 1.00 0.68 H new ATOM 0 HE2 PHE A 21 -2.577 6.838 6.307 1.00 0.34 H new ATOM 0 HZ PHE A 21 -5.010 7.207 5.955 1.00 0.52 H new ATOM 354 N TYR A 22 -0.242 1.797 2.033 1.00 0.28 N ATOM 355 CA TYR A 22 0.757 0.795 1.685 1.00 0.30 C ATOM 356 C TYR A 22 2.058 1.143 2.400 1.00 0.32 C ATOM 357 O TYR A 22 2.268 2.308 2.743 1.00 0.47 O ATOM 358 CB TYR A 22 0.985 0.759 0.167 1.00 0.34 C ATOM 359 CG TYR A 22 1.964 1.776 -0.371 1.00 0.42 C ATOM 360 CD1 TYR A 22 1.617 3.134 -0.372 1.00 0.50 C ATOM 361 CD2 TYR A 22 3.264 1.383 -0.749 1.00 0.48 C ATOM 362 CE1 TYR A 22 2.550 4.101 -0.757 1.00 0.57 C ATOM 363 CE2 TYR A 22 4.191 2.350 -1.166 1.00 0.57 C ATOM 364 CZ TYR A 22 3.827 3.706 -1.171 1.00 0.58 C ATOM 365 OH TYR A 22 4.734 4.669 -1.480 1.00 0.70 O ATOM 0 H TYR A 22 0.127 2.748 2.026 1.00 0.28 H new ATOM 0 HA TYR A 22 0.408 -0.190 1.995 1.00 0.30 H new ATOM 0 HB2 TYR A 22 1.336 -0.236 -0.106 1.00 0.34 H new ATOM 0 HB3 TYR A 22 0.026 0.906 -0.330 1.00 0.34 H new ATOM 0 HD1 TYR A 22 0.624 3.435 -0.074 1.00 0.50 H new ATOM 0 HD2 TYR A 22 3.545 0.341 -0.718 1.00 0.48 H new ATOM 0 HE1 TYR A 22 2.287 5.148 -0.735 1.00 0.57 H new ATOM 0 HE2 TYR A 22 5.180 2.053 -1.482 1.00 0.57 H new ATOM 0 HH TYR A 22 4.555 5.471 -0.946 1.00 0.70 H new ATOM 375 N TYR A 23 2.937 0.159 2.591 1.00 0.33 N ATOM 376 CA TYR A 23 4.245 0.392 3.180 1.00 0.34 C ATOM 377 C TYR A 23 5.263 0.735 2.100 1.00 0.36 C ATOM 378 O TYR A 23 5.651 -0.138 1.325 1.00 0.40 O ATOM 379 CB TYR A 23 4.698 -0.817 3.990 1.00 0.33 C ATOM 380 CG TYR A 23 5.856 -0.473 4.905 1.00 0.28 C ATOM 381 CD1 TYR A 23 5.609 -0.036 6.214 1.00 0.31 C ATOM 382 CD2 TYR A 23 7.185 -0.683 4.486 1.00 0.37 C ATOM 383 CE1 TYR A 23 6.672 0.200 7.097 1.00 0.37 C ATOM 384 CE2 TYR A 23 8.237 -0.583 5.414 1.00 0.38 C ATOM 385 CZ TYR A 23 7.971 -0.176 6.732 1.00 0.37 C ATOM 386 OH TYR A 23 8.928 -0.293 7.693 1.00 0.61 O ATOM 0 H TYR A 23 2.759 -0.814 2.342 1.00 0.33 H new ATOM 0 HA TYR A 23 4.169 1.241 3.859 1.00 0.34 H new ATOM 0 HB2 TYR A 23 3.864 -1.192 4.583 1.00 0.33 H new ATOM 0 HB3 TYR A 23 4.994 -1.619 3.314 1.00 0.33 H new ATOM 0 HD1 TYR A 23 4.593 0.120 6.544 1.00 0.31 H new ATOM 0 HD2 TYR A 23 7.395 -0.920 3.454 1.00 0.37 H new ATOM 0 HE1 TYR A 23 6.490 0.669 8.053 1.00 0.37 H new ATOM 0 HE2 TYR A 23 9.247 -0.819 5.114 1.00 0.38 H new ATOM 0 HH TYR A 23 9.775 -0.562 7.280 1.00 0.61 H new ATOM 396 N LYS A 24 5.741 1.979 2.052 1.00 0.37 N ATOM 397 CA LYS A 24 6.818 2.320 1.142 1.00 0.42 C ATOM 398 C LYS A 24 8.123 1.855 1.765 1.00 0.41 C ATOM 399 O LYS A 24 8.781 2.653 2.418 1.00 0.35 O ATOM 400 CB LYS A 24 6.835 3.834 0.869 1.00 0.46 C ATOM 401 CG LYS A 24 7.865 4.209 -0.219 1.00 0.57 C ATOM 402 CD LYS A 24 7.540 5.543 -0.914 1.00 1.05 C ATOM 403 CE LYS A 24 8.772 6.356 -1.341 1.00 1.40 C ATOM 404 NZ LYS A 24 8.389 7.651 -1.946 1.00 2.04 N ATOM 0 H LYS A 24 5.402 2.751 2.625 1.00 0.37 H new ATOM 0 HA LYS A 24 6.675 1.825 0.181 1.00 0.42 H new ATOM 0 HB2 LYS A 24 5.842 4.158 0.557 1.00 0.46 H new ATOM 0 HB3 LYS A 24 7.069 4.367 1.791 1.00 0.46 H new ATOM 0 HG2 LYS A 24 8.856 4.271 0.231 1.00 0.57 H new ATOM 0 HG3 LYS A 24 7.903 3.416 -0.965 1.00 0.57 H new ATOM 0 HD2 LYS A 24 6.931 5.340 -1.795 1.00 1.05 H new ATOM 0 HD3 LYS A 24 6.935 6.151 -0.241 1.00 1.05 H new ATOM 0 HE2 LYS A 24 9.409 6.533 -0.475 1.00 1.40 H new ATOM 0 HE3 LYS A 24 9.359 5.779 -2.056 1.00 1.40 H new ATOM 0 HZ1 LYS A 24 9.246 8.172 -2.222 1.00 2.04 H new ATOM 0 HZ2 LYS A 24 7.801 7.481 -2.787 1.00 2.04 H new ATOM 0 HZ3 LYS A 24 7.850 8.211 -1.255 1.00 2.04 H new ATOM 418 N TRP A 25 8.550 0.613 1.531 1.00 0.57 N ATOM 419 CA TRP A 25 9.858 0.142 1.995 1.00 0.52 C ATOM 420 C TRP A 25 11.000 1.037 1.515 1.00 0.45 C ATOM 421 O TRP A 25 12.050 1.119 2.146 1.00 0.43 O ATOM 422 CB TRP A 25 10.091 -1.288 1.531 1.00 0.71 C ATOM 423 CG TRP A 25 11.320 -1.957 2.071 1.00 0.69 C ATOM 424 CD1 TRP A 25 12.572 -1.853 1.569 1.00 0.74 C ATOM 425 CD2 TRP A 25 11.422 -2.870 3.204 1.00 0.71 C ATOM 426 NE1 TRP A 25 13.439 -2.620 2.321 1.00 0.75 N ATOM 427 CE2 TRP A 25 12.782 -3.278 3.340 1.00 0.75 C ATOM 428 CE3 TRP A 25 10.486 -3.461 4.077 1.00 0.77 C ATOM 429 CZ2 TRP A 25 13.195 -4.194 4.318 1.00 0.83 C ATOM 430 CZ3 TRP A 25 10.887 -4.382 5.062 1.00 0.88 C ATOM 431 CH2 TRP A 25 12.240 -4.741 5.191 1.00 0.92 C ATOM 0 H TRP A 25 8.009 -0.086 1.022 1.00 0.57 H new ATOM 0 HA TRP A 25 9.849 0.180 3.084 1.00 0.52 H new ATOM 0 HB2 TRP A 25 9.223 -1.886 1.808 1.00 0.71 H new ATOM 0 HB3 TRP A 25 10.146 -1.292 0.442 1.00 0.71 H new ATOM 0 HD1 TRP A 25 12.851 -1.260 0.710 1.00 0.74 H new ATOM 0 HE1 TRP A 25 14.441 -2.691 2.145 1.00 0.75 H new ATOM 0 HE3 TRP A 25 9.441 -3.202 3.988 1.00 0.77 H new ATOM 0 HZ2 TRP A 25 14.235 -4.476 4.399 1.00 0.83 H new ATOM 0 HZ3 TRP A 25 10.151 -4.816 5.723 1.00 0.88 H new ATOM 0 HH2 TRP A 25 12.545 -5.436 5.960 1.00 0.92 H new ATOM 442 N LYS A 26 10.795 1.717 0.389 1.00 0.54 N ATOM 443 CA LYS A 26 11.743 2.690 -0.118 1.00 0.59 C ATOM 444 C LYS A 26 12.036 3.791 0.926 1.00 0.54 C ATOM 445 O LYS A 26 13.146 4.315 0.955 1.00 0.72 O ATOM 446 CB LYS A 26 11.210 3.250 -1.448 1.00 0.76 C ATOM 447 CG LYS A 26 12.337 3.479 -2.465 1.00 1.17 C ATOM 448 CD LYS A 26 12.763 2.185 -3.184 1.00 2.66 C ATOM 449 CE LYS A 26 11.903 1.905 -4.430 1.00 3.73 C ATOM 450 NZ LYS A 26 12.408 0.759 -5.219 1.00 5.35 N ATOM 0 H LYS A 26 9.965 1.605 -0.193 1.00 0.54 H new ATOM 0 HA LYS A 26 12.703 2.210 -0.308 1.00 0.59 H new ATOM 0 HB2 LYS A 26 10.479 2.558 -1.866 1.00 0.76 H new ATOM 0 HB3 LYS A 26 10.690 4.190 -1.264 1.00 0.76 H new ATOM 0 HG2 LYS A 26 12.010 4.210 -3.205 1.00 1.17 H new ATOM 0 HG3 LYS A 26 13.200 3.907 -1.954 1.00 1.17 H new ATOM 0 HD2 LYS A 26 13.810 2.261 -3.476 1.00 2.66 H new ATOM 0 HD3 LYS A 26 12.685 1.345 -2.494 1.00 2.66 H new ATOM 0 HE2 LYS A 26 10.876 1.706 -4.122 1.00 3.73 H new ATOM 0 HE3 LYS A 26 11.881 2.794 -5.060 1.00 3.73 H new ATOM 0 HZ1 LYS A 26 11.796 0.611 -6.047 1.00 5.35 H new ATOM 0 HZ2 LYS A 26 13.378 0.957 -5.537 1.00 5.35 H new ATOM 0 HZ3 LYS A 26 12.405 -0.097 -4.629 1.00 5.35 H new ATOM 464 N ALA A 27 11.052 4.135 1.772 1.00 0.41 N ATOM 465 CA ALA A 27 11.136 5.156 2.824 1.00 0.37 C ATOM 466 C ALA A 27 11.191 4.527 4.225 1.00 0.34 C ATOM 467 O ALA A 27 11.827 5.062 5.127 1.00 0.62 O ATOM 468 CB ALA A 27 9.929 6.100 2.718 1.00 0.39 C ATOM 0 H ALA A 27 10.136 3.688 1.738 1.00 0.41 H new ATOM 0 HA ALA A 27 12.060 5.717 2.680 1.00 0.37 H new ATOM 0 HB1 ALA A 27 9.990 6.858 3.499 1.00 0.39 H new ATOM 0 HB2 ALA A 27 9.930 6.584 1.741 1.00 0.39 H new ATOM 0 HB3 ALA A 27 9.009 5.529 2.839 1.00 0.39 H new ATOM 474 N LYS A 28 10.514 3.386 4.378 1.00 0.32 N ATOM 475 CA LYS A 28 10.361 2.532 5.549 1.00 0.34 C ATOM 476 C LYS A 28 9.222 3.012 6.450 1.00 0.32 C ATOM 477 O LYS A 28 9.385 3.103 7.663 1.00 0.47 O ATOM 478 CB LYS A 28 11.682 2.287 6.295 1.00 0.48 C ATOM 479 CG LYS A 28 12.846 2.051 5.320 1.00 1.09 C ATOM 480 CD LYS A 28 13.813 0.945 5.767 1.00 1.09 C ATOM 481 CE LYS A 28 15.265 1.404 5.583 1.00 2.17 C ATOM 482 NZ LYS A 28 15.607 1.648 4.165 1.00 3.12 N ATOM 0 H LYS A 28 10.001 2.997 3.587 1.00 0.32 H new ATOM 0 HA LYS A 28 10.068 1.546 5.188 1.00 0.34 H new ATOM 0 HB2 LYS A 28 11.906 3.144 6.930 1.00 0.48 H new ATOM 0 HB3 LYS A 28 11.575 1.423 6.951 1.00 0.48 H new ATOM 0 HG2 LYS A 28 12.441 1.794 4.341 1.00 1.09 H new ATOM 0 HG3 LYS A 28 13.402 2.981 5.201 1.00 1.09 H new ATOM 0 HD2 LYS A 28 13.633 0.695 6.813 1.00 1.09 H new ATOM 0 HD3 LYS A 28 13.634 0.039 5.187 1.00 1.09 H new ATOM 0 HE2 LYS A 28 15.429 2.317 6.155 1.00 2.17 H new ATOM 0 HE3 LYS A 28 15.936 0.648 5.990 1.00 2.17 H new ATOM 0 HZ1 LYS A 28 16.619 1.873 4.086 1.00 3.12 H new ATOM 0 HZ2 LYS A 28 15.397 0.797 3.606 1.00 3.12 H new ATOM 0 HZ3 LYS A 28 15.046 2.446 3.805 1.00 3.12 H new ATOM 496 N GLN A 29 8.055 3.290 5.858 1.00 0.28 N ATOM 497 CA GLN A 29 6.868 3.715 6.586 1.00 0.30 C ATOM 498 C GLN A 29 5.622 3.522 5.724 1.00 0.25 C ATOM 499 O GLN A 29 5.721 3.339 4.508 1.00 0.25 O ATOM 500 CB GLN A 29 6.993 5.186 7.028 1.00 0.37 C ATOM 501 CG GLN A 29 7.491 5.328 8.475 1.00 1.68 C ATOM 502 CD GLN A 29 6.966 6.606 9.117 1.00 1.90 C ATOM 503 OE1 GLN A 29 6.250 6.559 10.112 1.00 2.79 O ATOM 504 NE2 GLN A 29 7.289 7.759 8.539 1.00 1.52 N ATOM 0 H GLN A 29 7.913 3.224 4.850 1.00 0.28 H new ATOM 0 HA GLN A 29 6.775 3.098 7.480 1.00 0.30 H new ATOM 0 HB2 GLN A 29 7.679 5.706 6.359 1.00 0.37 H new ATOM 0 HB3 GLN A 29 6.023 5.674 6.932 1.00 0.37 H new ATOM 0 HG2 GLN A 29 7.169 4.466 9.059 1.00 1.68 H new ATOM 0 HG3 GLN A 29 8.581 5.333 8.488 1.00 1.68 H new ATOM 0 HE21 GLN A 29 7.887 7.765 7.712 1.00 1.52 H new ATOM 0 HE22 GLN A 29 6.939 8.637 8.922 1.00 1.52 H new ATOM 513 N CYS A 30 4.456 3.571 6.374 1.00 0.34 N ATOM 514 CA CYS A 30 3.162 3.446 5.722 1.00 0.44 C ATOM 515 C CYS A 30 2.729 4.804 5.208 1.00 0.52 C ATOM 516 O CYS A 30 2.821 5.775 5.954 1.00 0.55 O ATOM 517 CB CYS A 30 2.137 2.932 6.720 1.00 0.56 C ATOM 518 SG CYS A 30 2.516 1.325 7.409 1.00 0.42 S ATOM 0 H CYS A 30 4.390 3.701 7.384 1.00 0.34 H new ATOM 0 HA CYS A 30 3.238 2.746 4.890 1.00 0.44 H new ATOM 0 HB2 CYS A 30 2.049 3.651 7.534 1.00 0.56 H new ATOM 0 HB3 CYS A 30 1.164 2.884 6.231 1.00 0.56 H new ATOM 523 N LEU A 31 2.259 4.885 3.962 1.00 0.61 N ATOM 524 CA LEU A 31 1.894 6.150 3.339 1.00 0.62 C ATOM 525 C LEU A 31 0.507 6.004 2.695 1.00 0.57 C ATOM 526 O LEU A 31 0.255 4.987 2.042 1.00 0.72 O ATOM 527 CB LEU A 31 2.975 6.602 2.331 1.00 0.61 C ATOM 528 CG LEU A 31 4.412 6.732 2.891 1.00 0.52 C ATOM 529 CD1 LEU A 31 5.381 7.224 1.801 1.00 0.56 C ATOM 530 CD2 LEU A 31 4.527 7.638 4.129 1.00 0.40 C ATOM 0 H LEU A 31 2.122 4.073 3.360 1.00 0.61 H new ATOM 0 HA LEU A 31 1.839 6.936 4.093 1.00 0.62 H new ATOM 0 HB2 LEU A 31 2.991 5.893 1.504 1.00 0.61 H new ATOM 0 HB3 LEU A 31 2.678 7.566 1.918 1.00 0.61 H new ATOM 0 HG LEU A 31 4.685 5.727 3.214 1.00 0.52 H new ATOM 0 HD11 LEU A 31 6.385 7.308 2.217 1.00 0.56 H new ATOM 0 HD12 LEU A 31 5.389 6.514 0.974 1.00 0.56 H new ATOM 0 HD13 LEU A 31 5.056 8.199 1.438 1.00 0.56 H new ATOM 0 HD21 LEU A 31 5.566 7.675 4.458 1.00 0.40 H new ATOM 0 HD22 LEU A 31 4.190 8.644 3.877 1.00 0.40 H new ATOM 0 HD23 LEU A 31 3.907 7.238 4.931 1.00 0.40 H new ATOM 542 N PRO A 32 -0.407 6.968 2.915 1.00 0.32 N ATOM 543 CA PRO A 32 -1.729 6.962 2.312 1.00 0.20 C ATOM 544 C PRO A 32 -1.634 7.244 0.817 1.00 0.31 C ATOM 545 O PRO A 32 -0.710 7.924 0.372 1.00 0.54 O ATOM 546 CB PRO A 32 -2.537 8.062 3.004 1.00 0.27 C ATOM 547 CG PRO A 32 -1.518 8.940 3.732 1.00 0.58 C ATOM 548 CD PRO A 32 -0.212 8.149 3.744 1.00 0.28 C ATOM 0 HA PRO A 32 -2.205 5.989 2.434 1.00 0.20 H new ATOM 0 HB2 PRO A 32 -3.105 8.644 2.278 1.00 0.27 H new ATOM 0 HB3 PRO A 32 -3.256 7.636 3.704 1.00 0.27 H new ATOM 0 HG2 PRO A 32 -1.391 9.895 3.222 1.00 0.58 H new ATOM 0 HG3 PRO A 32 -1.849 9.162 4.747 1.00 0.58 H new ATOM 0 HD2 PRO A 32 0.607 8.756 3.359 1.00 0.28 H new ATOM 0 HD3 PRO A 32 0.054 7.863 4.762 1.00 0.28 H new ATOM 556 N PHE A 33 -2.594 6.733 0.044 1.00 0.24 N ATOM 557 CA PHE A 33 -2.650 6.933 -1.394 1.00 0.29 C ATOM 558 C PHE A 33 -4.018 6.493 -1.922 1.00 0.25 C ATOM 559 O PHE A 33 -4.865 6.022 -1.158 1.00 0.26 O ATOM 560 CB PHE A 33 -1.515 6.151 -2.075 1.00 0.31 C ATOM 561 CG PHE A 33 -1.744 4.652 -2.100 1.00 0.28 C ATOM 562 CD1 PHE A 33 -1.715 3.919 -0.906 1.00 0.35 C ATOM 563 CD2 PHE A 33 -2.142 4.034 -3.296 1.00 0.51 C ATOM 564 CE1 PHE A 33 -2.038 2.558 -0.922 1.00 0.48 C ATOM 565 CE2 PHE A 33 -2.501 2.681 -3.297 1.00 0.75 C ATOM 566 CZ PHE A 33 -2.439 1.939 -2.106 1.00 0.71 C ATOM 0 H PHE A 33 -3.359 6.164 0.408 1.00 0.24 H new ATOM 0 HA PHE A 33 -2.518 7.991 -1.623 1.00 0.29 H new ATOM 0 HB2 PHE A 33 -1.400 6.510 -3.098 1.00 0.31 H new ATOM 0 HB3 PHE A 33 -0.579 6.359 -1.557 1.00 0.31 H new ATOM 0 HD1 PHE A 33 -1.445 4.402 0.021 1.00 0.35 H new ATOM 0 HD2 PHE A 33 -2.171 4.602 -4.214 1.00 0.51 H new ATOM 0 HE1 PHE A 33 -1.976 1.982 -0.011 1.00 0.48 H new ATOM 0 HE2 PHE A 33 -2.825 2.208 -4.212 1.00 0.75 H new ATOM 0 HZ PHE A 33 -2.701 0.891 -2.107 1.00 0.71 H new ATOM 576 N ASP A 34 -4.200 6.612 -3.240 1.00 0.24 N ATOM 577 CA ASP A 34 -5.412 6.216 -3.934 1.00 0.28 C ATOM 578 C ASP A 34 -5.078 4.993 -4.774 1.00 0.36 C ATOM 579 O ASP A 34 -4.305 5.095 -5.724 1.00 0.48 O ATOM 580 CB ASP A 34 -5.915 7.368 -4.814 1.00 0.36 C ATOM 581 CG ASP A 34 -6.992 8.164 -4.100 1.00 0.58 C ATOM 582 OD1 ASP A 34 -6.629 8.916 -3.172 1.00 1.64 O ATOM 583 OD2 ASP A 34 -8.164 7.987 -4.496 1.00 1.95 O ATOM 0 H ASP A 34 -3.488 6.996 -3.861 1.00 0.24 H new ATOM 0 HA ASP A 34 -6.206 5.976 -3.226 1.00 0.28 H new ATOM 0 HB2 ASP A 34 -5.083 8.024 -5.072 1.00 0.36 H new ATOM 0 HB3 ASP A 34 -6.310 6.971 -5.749 1.00 0.36 H new ATOM 588 N TYR A 35 -5.629 3.835 -4.416 1.00 0.33 N ATOM 589 CA TYR A 35 -5.518 2.620 -5.202 1.00 0.34 C ATOM 590 C TYR A 35 -6.501 2.665 -6.362 1.00 0.37 C ATOM 591 O TYR A 35 -7.537 3.321 -6.267 1.00 0.39 O ATOM 592 CB TYR A 35 -5.804 1.399 -4.314 1.00 0.32 C ATOM 593 CG TYR A 35 -5.704 0.057 -5.022 1.00 0.27 C ATOM 594 CD1 TYR A 35 -4.580 -0.216 -5.813 1.00 0.30 C ATOM 595 CD2 TYR A 35 -6.641 -0.966 -4.792 1.00 0.31 C ATOM 596 CE1 TYR A 35 -4.416 -1.458 -6.437 1.00 0.33 C ATOM 597 CE2 TYR A 35 -6.433 -2.243 -5.350 1.00 0.38 C ATOM 598 CZ TYR A 35 -5.369 -2.462 -6.236 1.00 0.37 C ATOM 599 OH TYR A 35 -5.289 -3.621 -6.942 1.00 0.51 O ATOM 0 H TYR A 35 -6.171 3.718 -3.560 1.00 0.33 H new ATOM 0 HA TYR A 35 -4.506 2.540 -5.599 1.00 0.34 H new ATOM 0 HB2 TYR A 35 -5.106 1.405 -3.477 1.00 0.32 H new ATOM 0 HB3 TYR A 35 -6.805 1.499 -3.895 1.00 0.32 H new ATOM 0 HD1 TYR A 35 -3.826 0.546 -5.944 1.00 0.30 H new ATOM 0 HD2 TYR A 35 -7.517 -0.774 -4.190 1.00 0.31 H new ATOM 0 HE1 TYR A 35 -3.560 -1.640 -7.069 1.00 0.33 H new ATOM 0 HE2 TYR A 35 -7.096 -3.056 -5.094 1.00 0.38 H new ATOM 0 HH TYR A 35 -6.026 -4.213 -6.683 1.00 0.51 H new ATOM 609 N SER A 36 -6.198 1.934 -7.438 1.00 0.41 N ATOM 610 CA SER A 36 -7.177 1.707 -8.477 1.00 0.57 C ATOM 611 C SER A 36 -8.122 0.573 -8.057 1.00 0.66 C ATOM 612 O SER A 36 -9.296 0.788 -7.778 1.00 1.05 O ATOM 613 CB SER A 36 -6.468 1.437 -9.808 1.00 0.60 C ATOM 614 OG SER A 36 -5.771 0.205 -9.795 1.00 0.47 O ATOM 0 H SER A 36 -5.290 1.498 -7.602 1.00 0.41 H new ATOM 0 HA SER A 36 -7.792 2.596 -8.622 1.00 0.57 H new ATOM 0 HB2 SER A 36 -7.201 1.431 -10.615 1.00 0.60 H new ATOM 0 HB3 SER A 36 -5.769 2.247 -10.018 1.00 0.60 H new ATOM 0 HG SER A 36 -4.952 0.298 -9.264 1.00 0.47 H new ATOM 620 N GLY A 37 -7.615 -0.656 -8.052 1.00 0.59 N ATOM 621 CA GLY A 37 -8.436 -1.852 -7.943 1.00 0.70 C ATOM 622 C GLY A 37 -7.824 -3.030 -8.696 1.00 0.66 C ATOM 623 O GLY A 37 -8.164 -4.175 -8.413 1.00 0.98 O ATOM 0 H GLY A 37 -6.616 -0.849 -8.124 1.00 0.59 H new ATOM 0 HA2 GLY A 37 -8.557 -2.115 -6.892 1.00 0.70 H new ATOM 0 HA3 GLY A 37 -9.432 -1.647 -8.337 1.00 0.70 H new ATOM 627 N CYS A 38 -6.952 -2.758 -9.676 1.00 0.56 N ATOM 628 CA CYS A 38 -6.433 -3.765 -10.591 1.00 0.55 C ATOM 629 C CYS A 38 -4.932 -3.538 -10.731 1.00 0.68 C ATOM 630 O CYS A 38 -4.485 -2.397 -10.679 1.00 1.20 O ATOM 631 CB CYS A 38 -7.137 -3.694 -11.961 1.00 0.76 C ATOM 632 SG CYS A 38 -8.583 -2.607 -12.159 1.00 1.29 S ATOM 0 H CYS A 38 -6.588 -1.822 -9.852 1.00 0.56 H new ATOM 0 HA CYS A 38 -6.626 -4.762 -10.195 1.00 0.55 H new ATOM 0 HB2 CYS A 38 -6.393 -3.388 -12.697 1.00 0.76 H new ATOM 0 HB3 CYS A 38 -7.448 -4.705 -12.223 1.00 0.76 H new ATOM 637 N GLY A 39 -4.146 -4.607 -10.876 1.00 0.69 N ATOM 638 CA GLY A 39 -2.692 -4.515 -10.936 1.00 0.87 C ATOM 639 C GLY A 39 -2.117 -3.906 -9.658 1.00 0.92 C ATOM 640 O GLY A 39 -1.234 -3.052 -9.717 1.00 1.80 O ATOM 0 H GLY A 39 -4.503 -5.559 -10.955 1.00 0.69 H new ATOM 0 HA2 GLY A 39 -2.269 -5.508 -11.089 1.00 0.87 H new ATOM 0 HA3 GLY A 39 -2.400 -3.908 -11.793 1.00 0.87 H new ATOM 644 N GLY A 40 -2.621 -4.349 -8.501 1.00 0.45 N ATOM 645 CA GLY A 40 -2.059 -3.992 -7.208 1.00 0.36 C ATOM 646 C GLY A 40 -1.050 -5.042 -6.772 1.00 0.46 C ATOM 647 O GLY A 40 -0.434 -5.717 -7.593 1.00 0.99 O ATOM 0 H GLY A 40 -3.431 -4.966 -8.442 1.00 0.45 H new ATOM 0 HA2 GLY A 40 -1.577 -3.016 -7.268 1.00 0.36 H new ATOM 0 HA3 GLY A 40 -2.854 -3.910 -6.467 1.00 0.36 H new ATOM 651 N ASN A 41 -0.894 -5.173 -5.459 1.00 0.40 N ATOM 652 CA ASN A 41 -0.029 -6.132 -4.813 1.00 0.35 C ATOM 653 C ASN A 41 -0.540 -6.353 -3.394 1.00 0.34 C ATOM 654 O ASN A 41 -1.538 -5.739 -3.011 1.00 0.44 O ATOM 655 CB ASN A 41 1.387 -5.575 -4.802 1.00 0.34 C ATOM 656 CG ASN A 41 1.521 -4.259 -4.036 1.00 0.35 C ATOM 657 OD1 ASN A 41 0.736 -3.937 -3.147 1.00 0.39 O ATOM 658 ND2 ASN A 41 2.475 -3.439 -4.440 1.00 0.44 N ATOM 0 H ASN A 41 -1.393 -4.583 -4.793 1.00 0.40 H new ATOM 0 HA ASN A 41 -0.025 -7.085 -5.342 1.00 0.35 H new ATOM 0 HB2 ASN A 41 2.055 -6.313 -4.359 1.00 0.34 H new ATOM 0 HB3 ASN A 41 1.717 -5.423 -5.830 1.00 0.34 H new ATOM 0 HD21 ASN A 41 2.571 -2.518 -4.012 1.00 0.44 H new ATOM 0 HD22 ASN A 41 3.116 -3.727 -5.180 1.00 0.44 H new ATOM 665 N ALA A 42 0.182 -7.143 -2.591 1.00 0.32 N ATOM 666 CA ALA A 42 -0.284 -7.490 -1.250 1.00 0.34 C ATOM 667 C ALA A 42 0.119 -6.443 -0.209 1.00 0.39 C ATOM 668 O ALA A 42 0.200 -6.758 0.973 1.00 0.90 O ATOM 669 CB ALA A 42 0.221 -8.891 -0.884 1.00 0.48 C ATOM 0 H ALA A 42 1.082 -7.549 -2.846 1.00 0.32 H new ATOM 0 HA ALA A 42 -1.374 -7.500 -1.252 1.00 0.34 H new ATOM 0 HB1 ALA A 42 -0.125 -9.153 0.116 1.00 0.48 H new ATOM 0 HB2 ALA A 42 -0.163 -9.615 -1.602 1.00 0.48 H new ATOM 0 HB3 ALA A 42 1.311 -8.902 -0.905 1.00 0.48 H new ATOM 675 N ASN A 43 0.361 -5.199 -0.637 1.00 0.49 N ATOM 676 CA ASN A 43 0.767 -4.096 0.218 1.00 0.46 C ATOM 677 C ASN A 43 -0.365 -3.074 0.181 1.00 0.46 C ATOM 678 O ASN A 43 -0.230 -2.004 -0.410 1.00 0.51 O ATOM 679 CB ASN A 43 2.105 -3.526 -0.296 1.00 0.46 C ATOM 680 CG ASN A 43 2.853 -2.689 0.736 1.00 0.40 C ATOM 681 OD1 ASN A 43 2.411 -2.523 1.868 1.00 0.44 O ATOM 682 ND2 ASN A 43 3.987 -2.119 0.349 1.00 0.41 N ATOM 0 H ASN A 43 0.275 -4.932 -1.618 1.00 0.49 H new ATOM 0 HA ASN A 43 0.935 -4.402 1.250 1.00 0.46 H new ATOM 0 HB2 ASN A 43 2.743 -4.351 -0.613 1.00 0.46 H new ATOM 0 HB3 ASN A 43 1.914 -2.914 -1.177 1.00 0.46 H new ATOM 0 HD21 ASN A 43 4.509 -1.530 0.998 1.00 0.41 H new ATOM 0 HD22 ASN A 43 4.337 -2.270 -0.597 1.00 0.41 H new ATOM 689 N ARG A 44 -1.522 -3.436 0.740 1.00 0.45 N ATOM 690 CA ARG A 44 -2.670 -2.543 0.821 1.00 0.44 C ATOM 691 C ARG A 44 -3.398 -2.759 2.131 1.00 0.35 C ATOM 692 O ARG A 44 -3.624 -3.896 2.536 1.00 0.45 O ATOM 693 CB ARG A 44 -3.632 -2.780 -0.341 1.00 0.71 C ATOM 694 CG ARG A 44 -4.020 -1.478 -1.045 1.00 0.32 C ATOM 695 CD ARG A 44 -4.157 -1.766 -2.533 1.00 0.34 C ATOM 696 NE ARG A 44 -2.893 -2.279 -3.093 1.00 1.25 N ATOM 697 CZ ARG A 44 -2.016 -1.580 -3.816 1.00 2.91 C ATOM 698 NH1 ARG A 44 -2.244 -0.315 -4.134 1.00 3.86 N ATOM 699 NH2 ARG A 44 -0.899 -2.130 -4.268 1.00 3.86 N ATOM 0 H ARG A 44 -1.685 -4.357 1.148 1.00 0.45 H new ATOM 0 HA ARG A 44 -2.307 -1.517 0.766 1.00 0.44 H new ATOM 0 HB2 ARG A 44 -3.170 -3.456 -1.060 1.00 0.71 H new ATOM 0 HB3 ARG A 44 -4.531 -3.273 0.029 1.00 0.71 H new ATOM 0 HG2 ARG A 44 -4.958 -1.094 -0.644 1.00 0.32 H new ATOM 0 HG3 ARG A 44 -3.263 -0.713 -0.874 1.00 0.32 H new ATOM 0 HD2 ARG A 44 -4.952 -2.494 -2.694 1.00 0.34 H new ATOM 0 HD3 ARG A 44 -4.448 -0.856 -3.057 1.00 0.34 H new ATOM 0 HE ARG A 44 -2.669 -3.257 -2.911 1.00 1.25 H new ATOM 0 HH11 ARG A 44 -3.102 0.142 -3.825 1.00 3.86 H new ATOM 0 HH12 ARG A 44 -1.561 0.203 -4.688 1.00 3.86 H new ATOM 0 HH21 ARG A 44 -0.694 -3.108 -4.065 1.00 3.86 H new ATOM 0 HH22 ARG A 44 -0.244 -1.575 -4.819 1.00 3.86 H new ATOM 713 N PHE A 45 -3.763 -1.645 2.751 1.00 0.30 N ATOM 714 CA PHE A 45 -4.346 -1.567 4.066 1.00 0.30 C ATOM 715 C PHE A 45 -5.398 -0.469 4.017 1.00 0.29 C ATOM 716 O PHE A 45 -5.214 0.532 3.322 1.00 0.24 O ATOM 717 CB PHE A 45 -3.223 -1.231 5.045 1.00 0.31 C ATOM 718 CG PHE A 45 -2.135 -2.284 5.091 1.00 0.33 C ATOM 719 CD1 PHE A 45 -2.284 -3.366 5.965 1.00 0.54 C ATOM 720 CD2 PHE A 45 -1.017 -2.228 4.236 1.00 0.35 C ATOM 721 CE1 PHE A 45 -1.310 -4.367 6.033 1.00 0.60 C ATOM 722 CE2 PHE A 45 -0.032 -3.227 4.303 1.00 0.47 C ATOM 723 CZ PHE A 45 -0.177 -4.288 5.210 1.00 0.55 C ATOM 0 H PHE A 45 -3.651 -0.728 2.320 1.00 0.30 H new ATOM 0 HA PHE A 45 -4.816 -2.497 4.385 1.00 0.30 H new ATOM 0 HB2 PHE A 45 -2.782 -0.274 4.767 1.00 0.31 H new ATOM 0 HB3 PHE A 45 -3.644 -1.110 6.043 1.00 0.31 H new ATOM 0 HD1 PHE A 45 -3.160 -3.429 6.594 1.00 0.54 H new ATOM 0 HD2 PHE A 45 -0.917 -1.417 3.529 1.00 0.35 H new ATOM 0 HE1 PHE A 45 -1.429 -5.196 6.715 1.00 0.60 H new ATOM 0 HE2 PHE A 45 0.834 -3.179 3.659 1.00 0.47 H new ATOM 0 HZ PHE A 45 0.588 -5.048 5.275 1.00 0.55 H new ATOM 733 N LYS A 46 -6.497 -0.660 4.742 1.00 0.42 N ATOM 734 CA LYS A 46 -7.545 0.339 4.890 1.00 0.44 C ATOM 735 C LYS A 46 -7.215 1.324 6.013 1.00 0.47 C ATOM 736 O LYS A 46 -7.883 2.348 6.129 1.00 0.63 O ATOM 737 CB LYS A 46 -8.874 -0.379 5.152 1.00 0.45 C ATOM 738 CG LYS A 46 -9.533 -0.838 3.842 1.00 1.47 C ATOM 739 CD LYS A 46 -10.560 0.199 3.345 1.00 2.53 C ATOM 740 CE LYS A 46 -11.625 -0.421 2.432 1.00 3.35 C ATOM 741 NZ LYS A 46 -12.423 -1.453 3.132 1.00 3.47 N ATOM 0 H LYS A 46 -6.685 -1.525 5.249 1.00 0.42 H new ATOM 0 HA LYS A 46 -7.624 0.922 3.973 1.00 0.44 H new ATOM 0 HB2 LYS A 46 -8.702 -1.242 5.796 1.00 0.45 H new ATOM 0 HB3 LYS A 46 -9.550 0.288 5.687 1.00 0.45 H new ATOM 0 HG2 LYS A 46 -8.768 -0.991 3.081 1.00 1.47 H new ATOM 0 HG3 LYS A 46 -10.026 -1.798 3.996 1.00 1.47 H new ATOM 0 HD2 LYS A 46 -11.047 0.663 4.203 1.00 2.53 H new ATOM 0 HD3 LYS A 46 -10.040 0.991 2.806 1.00 2.53 H new ATOM 0 HE2 LYS A 46 -12.288 0.362 2.064 1.00 3.35 H new ATOM 0 HE3 LYS A 46 -11.142 -0.865 1.561 1.00 3.35 H new ATOM 0 HZ1 LYS A 46 -13.346 -1.554 2.664 1.00 3.47 H new ATOM 0 HZ2 LYS A 46 -11.918 -2.362 3.102 1.00 3.47 H new ATOM 0 HZ3 LYS A 46 -12.566 -1.169 4.122 1.00 3.47 H new ATOM 755 N THR A 47 -6.206 1.025 6.838 1.00 0.40 N ATOM 756 CA THR A 47 -5.797 1.885 7.935 1.00 0.40 C ATOM 757 C THR A 47 -4.274 1.945 7.976 1.00 0.35 C ATOM 758 O THR A 47 -3.590 0.987 7.601 1.00 0.35 O ATOM 759 CB THR A 47 -6.372 1.376 9.268 1.00 0.42 C ATOM 760 OG1 THR A 47 -5.766 0.154 9.636 1.00 0.57 O ATOM 761 CG2 THR A 47 -7.894 1.195 9.210 1.00 0.48 C ATOM 0 H THR A 47 -5.652 0.173 6.756 1.00 0.40 H new ATOM 0 HA THR A 47 -6.188 2.890 7.778 1.00 0.40 H new ATOM 0 HB THR A 47 -6.151 2.136 10.018 1.00 0.42 H new ATOM 0 HG1 THR A 47 -5.745 0.080 10.613 1.00 0.57 H new ATOM 0 HG21 THR A 47 -8.254 0.834 10.173 1.00 0.48 H new ATOM 0 HG22 THR A 47 -8.366 2.151 8.981 1.00 0.48 H new ATOM 0 HG23 THR A 47 -8.145 0.471 8.435 1.00 0.48 H new ATOM 769 N ILE A 48 -3.743 3.063 8.472 1.00 0.35 N ATOM 770 CA ILE A 48 -2.323 3.173 8.751 1.00 0.29 C ATOM 771 C ILE A 48 -1.936 2.176 9.835 1.00 0.29 C ATOM 772 O ILE A 48 -0.817 1.683 9.818 1.00 0.33 O ATOM 773 CB ILE A 48 -1.962 4.621 9.141 1.00 0.36 C ATOM 774 CG1 ILE A 48 -0.460 4.915 9.003 1.00 0.54 C ATOM 775 CG2 ILE A 48 -2.361 4.938 10.585 1.00 0.42 C ATOM 776 CD1 ILE A 48 -0.083 5.252 7.567 1.00 1.26 C ATOM 0 H ILE A 48 -4.281 3.903 8.687 1.00 0.35 H new ATOM 0 HA ILE A 48 -1.754 2.931 7.854 1.00 0.29 H new ATOM 0 HB ILE A 48 -2.521 5.247 8.446 1.00 0.36 H new ATOM 0 HG12 ILE A 48 -0.190 5.746 9.655 1.00 0.54 H new ATOM 0 HG13 ILE A 48 0.113 4.049 9.336 1.00 0.54 H new ATOM 0 HG21 ILE A 48 -2.090 5.967 10.820 1.00 0.42 H new ATOM 0 HG22 ILE A 48 -3.437 4.811 10.701 1.00 0.42 H new ATOM 0 HG23 ILE A 48 -1.841 4.262 11.263 1.00 0.42 H new ATOM 0 HD11 ILE A 48 0.987 5.454 7.509 1.00 1.26 H new ATOM 0 HD12 ILE A 48 -0.329 4.411 6.919 1.00 1.26 H new ATOM 0 HD13 ILE A 48 -0.636 6.133 7.243 1.00 1.26 H new ATOM 788 N GLU A 49 -2.832 1.883 10.784 1.00 0.31 N ATOM 789 CA GLU A 49 -2.503 0.981 11.871 1.00 0.35 C ATOM 790 C GLU A 49 -2.347 -0.440 11.354 1.00 0.31 C ATOM 791 O GLU A 49 -1.418 -1.113 11.769 1.00 0.36 O ATOM 792 CB GLU A 49 -3.525 1.045 13.019 1.00 0.48 C ATOM 793 CG GLU A 49 -2.844 1.199 14.395 1.00 2.28 C ATOM 794 CD GLU A 49 -3.372 0.187 15.406 1.00 3.56 C ATOM 795 OE1 GLU A 49 -4.602 0.198 15.619 1.00 4.22 O ATOM 796 OE2 GLU A 49 -2.535 -0.577 15.933 1.00 4.69 O ATOM 0 H GLU A 49 -3.780 2.258 10.814 1.00 0.31 H new ATOM 0 HA GLU A 49 -1.550 1.309 12.286 1.00 0.35 H new ATOM 0 HB2 GLU A 49 -4.202 1.883 12.854 1.00 0.48 H new ATOM 0 HB3 GLU A 49 -4.132 0.139 13.015 1.00 0.48 H new ATOM 0 HG2 GLU A 49 -1.767 1.073 14.283 1.00 2.28 H new ATOM 0 HG3 GLU A 49 -3.009 2.209 14.771 1.00 2.28 H new ATOM 803 N GLU A 50 -3.209 -0.909 10.448 1.00 0.28 N ATOM 804 CA GLU A 50 -3.057 -2.260 9.921 1.00 0.29 C ATOM 805 C GLU A 50 -1.676 -2.361 9.249 1.00 0.27 C ATOM 806 O GLU A 50 -0.877 -3.235 9.586 1.00 0.35 O ATOM 807 CB GLU A 50 -4.261 -2.578 9.019 1.00 0.38 C ATOM 808 CG GLU A 50 -4.515 -4.062 8.717 1.00 1.22 C ATOM 809 CD GLU A 50 -5.642 -4.183 7.692 1.00 2.27 C ATOM 810 OE1 GLU A 50 -6.800 -3.938 8.091 1.00 2.81 O ATOM 811 OE2 GLU A 50 -5.326 -4.439 6.512 1.00 3.74 O ATOM 0 H GLU A 50 -4.000 -0.385 10.074 1.00 0.28 H new ATOM 0 HA GLU A 50 -3.069 -3.026 10.696 1.00 0.29 H new ATOM 0 HB2 GLU A 50 -5.156 -2.166 9.486 1.00 0.38 H new ATOM 0 HB3 GLU A 50 -4.126 -2.055 8.072 1.00 0.38 H new ATOM 0 HG2 GLU A 50 -3.607 -4.527 8.333 1.00 1.22 H new ATOM 0 HG3 GLU A 50 -4.782 -4.591 9.632 1.00 1.22 H new ATOM 818 N CYS A 51 -1.343 -1.393 8.386 1.00 0.20 N ATOM 819 CA CYS A 51 -0.028 -1.349 7.748 1.00 0.19 C ATOM 820 C CYS A 51 1.112 -1.299 8.772 1.00 0.23 C ATOM 821 O CYS A 51 2.026 -2.127 8.742 1.00 0.27 O ATOM 822 CB CYS A 51 0.053 -0.178 6.765 1.00 0.21 C ATOM 823 SG CYS A 51 1.679 0.028 6.029 1.00 0.29 S ATOM 0 H CYS A 51 -1.967 -0.633 8.116 1.00 0.20 H new ATOM 0 HA CYS A 51 0.096 -2.277 7.189 1.00 0.19 H new ATOM 0 HB2 CYS A 51 -0.680 -0.328 5.972 1.00 0.21 H new ATOM 0 HB3 CYS A 51 -0.222 0.741 7.283 1.00 0.21 H new ATOM 828 N ARG A 52 1.075 -0.320 9.680 1.00 0.28 N ATOM 829 CA ARG A 52 2.124 -0.093 10.655 1.00 0.39 C ATOM 830 C ARG A 52 2.254 -1.317 11.558 1.00 0.37 C ATOM 831 O ARG A 52 3.366 -1.724 11.849 1.00 0.41 O ATOM 832 CB ARG A 52 1.843 1.231 11.386 1.00 0.61 C ATOM 833 CG ARG A 52 3.068 1.791 12.121 1.00 0.87 C ATOM 834 CD ARG A 52 2.970 3.314 12.293 1.00 1.18 C ATOM 835 NE ARG A 52 1.728 3.723 12.969 1.00 0.92 N ATOM 836 CZ ARG A 52 1.513 3.676 14.294 1.00 2.04 C ATOM 837 NH1 ARG A 52 2.469 3.221 15.110 1.00 2.39 N ATOM 838 NH2 ARG A 52 0.341 4.090 14.793 1.00 3.43 N ATOM 0 H ARG A 52 0.302 0.341 9.752 1.00 0.28 H new ATOM 0 HA ARG A 52 3.101 0.023 10.186 1.00 0.39 H new ATOM 0 HB2 ARG A 52 1.492 1.969 10.664 1.00 0.61 H new ATOM 0 HB3 ARG A 52 1.036 1.078 12.103 1.00 0.61 H new ATOM 0 HG2 ARG A 52 3.155 1.318 13.099 1.00 0.87 H new ATOM 0 HG3 ARG A 52 3.972 1.543 11.565 1.00 0.87 H new ATOM 0 HD2 ARG A 52 3.826 3.668 12.867 1.00 1.18 H new ATOM 0 HD3 ARG A 52 3.022 3.792 11.315 1.00 1.18 H new ATOM 0 HE ARG A 52 0.969 4.070 12.383 1.00 0.92 H new ATOM 0 HH11 ARG A 52 3.361 2.910 14.726 1.00 2.39 H new ATOM 0 HH12 ARG A 52 2.306 3.185 16.116 1.00 2.39 H new ATOM 0 HH21 ARG A 52 -0.385 4.440 14.167 1.00 3.43 H new ATOM 0 HH22 ARG A 52 0.174 4.056 15.799 1.00 3.43 H new ATOM 852 N ARG A 53 1.148 -1.958 11.930 1.00 0.39 N ATOM 853 CA ARG A 53 1.146 -3.160 12.746 1.00 0.44 C ATOM 854 C ARG A 53 1.762 -4.332 11.981 1.00 0.48 C ATOM 855 O ARG A 53 2.435 -5.173 12.573 1.00 0.61 O ATOM 856 CB ARG A 53 -0.296 -3.472 13.179 1.00 0.58 C ATOM 857 CG ARG A 53 -0.397 -4.614 14.196 1.00 1.30 C ATOM 858 CD ARG A 53 -0.068 -4.113 15.609 1.00 2.07 C ATOM 859 NE ARG A 53 0.388 -5.209 16.477 1.00 3.06 N ATOM 860 CZ ARG A 53 1.623 -5.740 16.465 1.00 4.71 C ATOM 861 NH1 ARG A 53 2.600 -5.182 15.748 1.00 5.75 N ATOM 862 NH2 ARG A 53 1.877 -6.844 17.176 1.00 5.91 N ATOM 0 H ARG A 53 0.213 -1.647 11.665 1.00 0.39 H new ATOM 0 HA ARG A 53 1.754 -2.998 13.636 1.00 0.44 H new ATOM 0 HB2 ARG A 53 -0.740 -2.574 13.608 1.00 0.58 H new ATOM 0 HB3 ARG A 53 -0.884 -3.728 12.298 1.00 0.58 H new ATOM 0 HG2 ARG A 53 -1.402 -5.035 14.179 1.00 1.30 H new ATOM 0 HG3 ARG A 53 0.289 -5.415 13.920 1.00 1.30 H new ATOM 0 HD2 ARG A 53 0.704 -3.346 15.553 1.00 2.07 H new ATOM 0 HD3 ARG A 53 -0.951 -3.645 16.045 1.00 2.07 H new ATOM 0 HE ARG A 53 -0.284 -5.596 17.139 1.00 3.06 H new ATOM 0 HH11 ARG A 53 2.414 -4.342 15.200 1.00 5.75 H new ATOM 0 HH12 ARG A 53 3.532 -5.595 15.748 1.00 5.75 H new ATOM 0 HH21 ARG A 53 1.135 -7.279 17.724 1.00 5.91 H new ATOM 0 HH22 ARG A 53 2.812 -7.251 17.170 1.00 5.91 H new ATOM 876 N THR A 54 1.505 -4.431 10.672 1.00 0.39 N ATOM 877 CA THR A 54 2.096 -5.481 9.865 1.00 0.46 C ATOM 878 C THR A 54 3.610 -5.277 9.781 1.00 0.45 C ATOM 879 O THR A 54 4.373 -6.222 9.997 1.00 0.54 O ATOM 880 CB THR A 54 1.433 -5.510 8.481 1.00 0.51 C ATOM 881 OG1 THR A 54 0.061 -5.814 8.613 1.00 0.55 O ATOM 882 CG2 THR A 54 2.038 -6.574 7.562 1.00 0.64 C ATOM 0 H THR A 54 0.893 -3.796 10.159 1.00 0.39 H new ATOM 0 HA THR A 54 1.922 -6.452 10.328 1.00 0.46 H new ATOM 0 HB THR A 54 1.593 -4.524 8.044 1.00 0.51 H new ATOM 0 HG1 THR A 54 -0.416 -5.031 8.959 1.00 0.55 H new ATOM 0 HG21 THR A 54 1.532 -6.551 6.597 1.00 0.64 H new ATOM 0 HG22 THR A 54 3.100 -6.372 7.420 1.00 0.64 H new ATOM 0 HG23 THR A 54 1.913 -7.558 8.014 1.00 0.64 H new ATOM 890 N CYS A 55 4.056 -4.075 9.401 1.00 0.40 N ATOM 891 CA CYS A 55 5.485 -3.875 9.170 1.00 0.46 C ATOM 892 C CYS A 55 6.237 -3.527 10.450 1.00 0.41 C ATOM 893 O CYS A 55 7.196 -4.211 10.813 1.00 0.54 O ATOM 894 CB CYS A 55 5.783 -2.860 8.069 1.00 0.69 C ATOM 895 SG CYS A 55 6.968 -3.479 6.846 1.00 1.50 S ATOM 0 H CYS A 55 3.470 -3.254 9.252 1.00 0.40 H new ATOM 0 HA CYS A 55 5.854 -4.838 8.818 1.00 0.46 H new ATOM 0 HB2 CYS A 55 4.854 -2.594 7.565 1.00 0.69 H new ATOM 0 HB3 CYS A 55 6.175 -1.948 8.519 1.00 0.69 H new ATOM 900 N VAL A 56 5.820 -2.429 11.083 1.00 0.45 N ATOM 901 CA VAL A 56 6.355 -1.902 12.329 1.00 0.45 C ATOM 902 C VAL A 56 5.711 -2.689 13.487 1.00 0.48 C ATOM 903 O VAL A 56 4.989 -3.661 13.258 1.00 0.53 O ATOM 904 CB VAL A 56 6.116 -0.365 12.358 1.00 0.45 C ATOM 905 CG1 VAL A 56 6.817 0.353 13.522 1.00 0.56 C ATOM 906 CG2 VAL A 56 6.528 0.279 11.020 1.00 0.54 C ATOM 0 H VAL A 56 5.059 -1.857 10.716 1.00 0.45 H new ATOM 0 HA VAL A 56 7.432 -2.034 12.428 1.00 0.45 H new ATOM 0 HB VAL A 56 5.045 -0.239 12.516 1.00 0.45 H new ATOM 0 HG11 VAL A 56 6.602 1.421 13.473 1.00 0.56 H new ATOM 0 HG12 VAL A 56 6.453 -0.047 14.468 1.00 0.56 H new ATOM 0 HG13 VAL A 56 7.893 0.196 13.451 1.00 0.56 H new ATOM 0 HG21 VAL A 56 6.352 1.354 11.064 1.00 0.54 H new ATOM 0 HG22 VAL A 56 7.586 0.092 10.837 1.00 0.54 H new ATOM 0 HG23 VAL A 56 5.938 -0.153 10.212 1.00 0.54 H new ATOM 916 N GLY A 57 6.006 -2.321 14.735 1.00 0.58 N ATOM 917 CA GLY A 57 5.305 -2.841 15.893 1.00 0.81 C ATOM 918 C GLY A 57 4.026 -2.033 16.084 1.00 2.41 C ATOM 919 O GLY A 57 4.127 -0.812 16.189 1.00 3.40 O ATOM 0 H GLY A 57 6.741 -1.652 14.964 1.00 0.58 H new ATOM 0 HA2 GLY A 57 5.070 -3.896 15.752 1.00 0.81 H new ATOM 0 HA3 GLY A 57 5.934 -2.771 16.780 1.00 0.81 H new