USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 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 Set 1.1: A 22 TYR OH : rot 12:sc= 0.991 USER MOD Set 1.2: A 24 LYS NZ :NH3+ -132:sc= 1.2 (180deg=-0.0168) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -158:sc= 1.26 (180deg=1.22) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0909) USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.021) USER MOD Single : A 20 SER OG : rot 62:sc= 0.289 USER MOD Single : A 23 TYR OH : rot 180:sc= 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=-0.00865 K(o=-0.0087,f=-0.58) USER MOD Single : A 35 TYR OH : rot -21:sc= 0.071 USER MOD Single : A 36 SER OG : rot -83:sc= 1.34 USER MOD Single : A 41 ASN : amide:sc= -0.782 K(o=-0.78,f=-12!) USER MOD Single : A 43 ASN : amide:sc= 2.68 K(o=2.7,f=-6!) USER MOD Single : A 46 LYS NZ :NH3+ 151:sc= -0.184 (180deg=-1.15) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.475 USER MOD Single : A 54 THR OG1 : rot 79:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.505 -7.620 7.070 1.00 0.68 N ATOM 12 CA ALA A 2 6.028 -8.536 6.038 1.00 0.69 C ATOM 13 C ALA A 2 7.015 -8.624 4.867 1.00 0.56 C ATOM 14 O ALA A 2 7.904 -7.785 4.701 1.00 0.74 O ATOM 15 CB ALA A 2 4.608 -8.163 5.593 1.00 0.83 C ATOM 0 HA ALA A 2 5.973 -9.537 6.465 1.00 0.69 H new ATOM 0 HB1 ALA A 2 4.273 -8.859 4.824 1.00 0.83 H new ATOM 0 HB2 ALA A 2 3.933 -8.215 6.448 1.00 0.83 H new ATOM 0 HB3 ALA A 2 4.607 -7.150 5.191 1.00 0.83 H new ATOM 21 N LYS A 3 6.872 -9.670 4.047 1.00 0.62 N ATOM 22 CA LYS A 3 7.690 -9.876 2.859 1.00 0.55 C ATOM 23 C LYS A 3 7.224 -8.888 1.795 1.00 0.41 C ATOM 24 O LYS A 3 7.981 -8.033 1.341 1.00 0.43 O ATOM 25 CB LYS A 3 7.595 -11.349 2.420 1.00 0.79 C ATOM 26 CG LYS A 3 8.889 -11.887 1.781 1.00 0.63 C ATOM 27 CD LYS A 3 9.005 -11.612 0.271 1.00 2.31 C ATOM 28 CE LYS A 3 8.721 -12.897 -0.528 1.00 3.59 C ATOM 29 NZ LYS A 3 8.827 -12.700 -1.990 1.00 5.30 N ATOM 0 H LYS A 3 6.177 -10.402 4.195 1.00 0.62 H new ATOM 0 HA LYS A 3 8.746 -9.686 3.049 1.00 0.55 H new ATOM 0 HB2 LYS A 3 7.345 -11.962 3.286 1.00 0.79 H new ATOM 0 HB3 LYS A 3 6.777 -11.455 1.708 1.00 0.79 H new ATOM 0 HG2 LYS A 3 9.745 -11.441 2.288 1.00 0.63 H new ATOM 0 HG3 LYS A 3 8.945 -12.963 1.949 1.00 0.63 H new ATOM 0 HD2 LYS A 3 8.301 -10.832 -0.019 1.00 2.31 H new ATOM 0 HD3 LYS A 3 10.004 -11.243 0.037 1.00 2.31 H new ATOM 0 HE2 LYS A 3 9.421 -13.673 -0.219 1.00 3.59 H new ATOM 0 HE3 LYS A 3 7.721 -13.256 -0.286 1.00 3.59 H new ATOM 0 HZ1 LYS A 3 8.626 -13.597 -2.477 1.00 5.30 H new ATOM 0 HZ2 LYS A 3 8.141 -11.980 -2.294 1.00 5.30 H new ATOM 0 HZ3 LYS A 3 9.789 -12.385 -2.229 1.00 5.30 H new ATOM 43 N TYR A 4 5.934 -8.957 1.477 1.00 0.34 N ATOM 44 CA TYR A 4 5.280 -8.050 0.542 1.00 0.33 C ATOM 45 C TYR A 4 5.410 -6.577 0.934 1.00 0.28 C ATOM 46 O TYR A 4 5.252 -5.702 0.087 1.00 0.32 O ATOM 47 CB TYR A 4 3.812 -8.439 0.397 1.00 0.36 C ATOM 48 CG TYR A 4 3.035 -8.526 1.695 1.00 0.31 C ATOM 49 CD1 TYR A 4 2.550 -7.358 2.309 1.00 0.36 C ATOM 50 CD2 TYR A 4 2.757 -9.784 2.263 1.00 0.40 C ATOM 51 CE1 TYR A 4 1.806 -7.446 3.496 1.00 0.46 C ATOM 52 CE2 TYR A 4 2.009 -9.868 3.449 1.00 0.39 C ATOM 53 CZ TYR A 4 1.516 -8.701 4.055 1.00 0.39 C ATOM 54 OH TYR A 4 0.810 -8.794 5.216 1.00 0.53 O ATOM 0 H TYR A 4 5.304 -9.657 1.869 1.00 0.34 H new ATOM 0 HA TYR A 4 5.791 -8.152 -0.415 1.00 0.33 H new ATOM 0 HB2 TYR A 4 3.323 -7.713 -0.252 1.00 0.36 H new ATOM 0 HB3 TYR A 4 3.757 -9.404 -0.106 1.00 0.36 H new ATOM 0 HD1 TYR A 4 2.750 -6.393 1.867 1.00 0.36 H new ATOM 0 HD2 TYR A 4 3.119 -10.684 1.787 1.00 0.40 H new ATOM 0 HE1 TYR A 4 1.456 -6.546 3.980 1.00 0.46 H new ATOM 0 HE2 TYR A 4 1.813 -10.832 3.896 1.00 0.39 H new ATOM 0 HH TYR A 4 0.700 -9.737 5.457 1.00 0.53 H new ATOM 64 N CYS A 5 5.725 -6.295 2.200 1.00 0.25 N ATOM 65 CA CYS A 5 6.029 -4.942 2.663 1.00 0.24 C ATOM 66 C CYS A 5 7.099 -4.266 1.799 1.00 0.25 C ATOM 67 O CYS A 5 7.121 -3.046 1.675 1.00 0.30 O ATOM 68 CB CYS A 5 6.483 -4.969 4.125 1.00 0.24 C ATOM 69 SG CYS A 5 6.448 -3.326 4.864 1.00 0.52 S ATOM 0 H CYS A 5 5.776 -7.001 2.934 1.00 0.25 H new ATOM 0 HA CYS A 5 5.113 -4.358 2.576 1.00 0.24 H new ATOM 0 HB2 CYS A 5 5.838 -5.638 4.694 1.00 0.24 H new ATOM 0 HB3 CYS A 5 7.493 -5.374 4.185 1.00 0.24 H new ATOM 74 N LYS A 6 7.985 -5.068 1.195 1.00 0.23 N ATOM 75 CA LYS A 6 9.013 -4.594 0.273 1.00 0.25 C ATOM 76 C LYS A 6 8.424 -3.972 -1.010 1.00 0.22 C ATOM 77 O LYS A 6 9.096 -3.170 -1.656 1.00 0.27 O ATOM 78 CB LYS A 6 10.008 -5.723 -0.060 1.00 0.36 C ATOM 79 CG LYS A 6 11.201 -5.804 0.911 1.00 1.19 C ATOM 80 CD LYS A 6 10.867 -6.146 2.373 1.00 2.31 C ATOM 81 CE LYS A 6 10.940 -7.647 2.670 1.00 3.51 C ATOM 82 NZ LYS A 6 10.513 -7.940 4.055 1.00 5.10 N ATOM 0 H LYS A 6 8.004 -6.078 1.338 1.00 0.23 H new ATOM 0 HA LYS A 6 9.551 -3.794 0.782 1.00 0.25 H new ATOM 0 HB2 LYS A 6 9.479 -6.676 -0.051 1.00 0.36 H new ATOM 0 HB3 LYS A 6 10.384 -5.577 -1.072 1.00 0.36 H new ATOM 0 HG2 LYS A 6 11.898 -6.553 0.535 1.00 1.19 H new ATOM 0 HG3 LYS A 6 11.722 -4.847 0.894 1.00 1.19 H new ATOM 0 HD2 LYS A 6 11.557 -5.617 3.030 1.00 2.31 H new ATOM 0 HD3 LYS A 6 9.865 -5.784 2.605 1.00 2.31 H new ATOM 0 HE2 LYS A 6 10.306 -8.190 1.969 1.00 3.51 H new ATOM 0 HE3 LYS A 6 11.960 -8.001 2.519 1.00 3.51 H new ATOM 0 HZ1 LYS A 6 10.908 -8.855 4.354 1.00 5.10 H new ATOM 0 HZ2 LYS A 6 10.856 -7.191 4.690 1.00 5.10 H new ATOM 0 HZ3 LYS A 6 9.475 -7.981 4.097 1.00 5.10 H new ATOM 96 N LEU A 7 7.209 -4.352 -1.418 1.00 0.23 N ATOM 97 CA LEU A 7 6.660 -3.958 -2.711 1.00 0.25 C ATOM 98 C LEU A 7 6.387 -2.443 -2.767 1.00 0.27 C ATOM 99 O LEU A 7 5.856 -1.892 -1.804 1.00 0.31 O ATOM 100 CB LEU A 7 5.371 -4.738 -2.981 1.00 0.27 C ATOM 101 CG LEU A 7 5.595 -6.254 -3.127 1.00 0.30 C ATOM 102 CD1 LEU A 7 4.324 -7.048 -2.829 1.00 0.30 C ATOM 103 CD2 LEU A 7 5.983 -6.611 -4.563 1.00 0.45 C ATOM 0 H LEU A 7 6.585 -4.937 -0.863 1.00 0.23 H new ATOM 0 HA LEU A 7 7.395 -4.191 -3.481 1.00 0.25 H new ATOM 0 HB2 LEU A 7 4.669 -4.558 -2.167 1.00 0.27 H new ATOM 0 HB3 LEU A 7 4.908 -4.357 -3.891 1.00 0.27 H new ATOM 0 HG LEU A 7 6.384 -6.507 -2.419 1.00 0.30 H new ATOM 0 HD11 LEU A 7 4.525 -8.113 -2.943 1.00 0.30 H new ATOM 0 HD12 LEU A 7 4.001 -6.847 -1.808 1.00 0.30 H new ATOM 0 HD13 LEU A 7 3.538 -6.751 -3.523 1.00 0.30 H new ATOM 0 HD21 LEU A 7 6.136 -7.687 -4.642 1.00 0.45 H new ATOM 0 HD22 LEU A 7 5.186 -6.307 -5.241 1.00 0.45 H new ATOM 0 HD23 LEU A 7 6.904 -6.093 -4.831 1.00 0.45 H new ATOM 115 N PRO A 8 6.721 -1.767 -3.881 1.00 0.30 N ATOM 116 CA PRO A 8 6.634 -0.317 -4.020 1.00 0.33 C ATOM 117 C PRO A 8 5.199 0.178 -4.259 1.00 0.34 C ATOM 118 O PRO A 8 4.233 -0.585 -4.164 1.00 0.31 O ATOM 119 CB PRO A 8 7.564 0.005 -5.199 1.00 0.37 C ATOM 120 CG PRO A 8 7.409 -1.226 -6.090 1.00 0.40 C ATOM 121 CD PRO A 8 7.324 -2.357 -5.065 1.00 0.34 C ATOM 0 HA PRO A 8 6.931 0.194 -3.104 1.00 0.33 H new ATOM 0 HB2 PRO A 8 7.265 0.918 -5.714 1.00 0.37 H new ATOM 0 HB3 PRO A 8 8.596 0.144 -4.876 1.00 0.37 H new ATOM 0 HG2 PRO A 8 6.514 -1.170 -6.710 1.00 0.40 H new ATOM 0 HG3 PRO A 8 8.256 -1.350 -6.764 1.00 0.40 H new ATOM 0 HD2 PRO A 8 6.721 -3.183 -5.442 1.00 0.34 H new ATOM 0 HD3 PRO A 8 8.312 -2.759 -4.842 1.00 0.34 H new ATOM 129 N LEU A 9 5.067 1.478 -4.569 1.00 0.42 N ATOM 130 CA LEU A 9 3.780 2.143 -4.742 1.00 0.34 C ATOM 131 C LEU A 9 3.067 1.648 -5.992 1.00 0.42 C ATOM 132 O LEU A 9 3.131 2.249 -7.063 1.00 1.01 O ATOM 133 CB LEU A 9 3.937 3.668 -4.756 1.00 0.29 C ATOM 134 CG LEU A 9 2.581 4.384 -4.890 1.00 0.31 C ATOM 135 CD1 LEU A 9 1.519 3.817 -3.934 1.00 0.37 C ATOM 136 CD2 LEU A 9 2.767 5.884 -4.632 1.00 0.45 C ATOM 0 H LEU A 9 5.865 2.098 -4.707 1.00 0.42 H new ATOM 0 HA LEU A 9 3.158 1.886 -3.884 1.00 0.34 H new ATOM 0 HB2 LEU A 9 4.429 3.991 -3.838 1.00 0.29 H new ATOM 0 HB3 LEU A 9 4.584 3.959 -5.583 1.00 0.29 H new ATOM 0 HG LEU A 9 2.221 4.217 -5.905 1.00 0.31 H new ATOM 0 HD11 LEU A 9 0.582 4.357 -4.069 1.00 0.37 H new ATOM 0 HD12 LEU A 9 1.363 2.760 -4.149 1.00 0.37 H new ATOM 0 HD13 LEU A 9 1.858 3.931 -2.904 1.00 0.37 H new ATOM 0 HD21 LEU A 9 1.807 6.391 -4.727 1.00 0.45 H new ATOM 0 HD22 LEU A 9 3.159 6.034 -3.626 1.00 0.45 H new ATOM 0 HD23 LEU A 9 3.467 6.294 -5.359 1.00 0.45 H new ATOM 148 N ARG A 10 2.375 0.530 -5.836 1.00 0.46 N ATOM 149 CA ARG A 10 1.791 -0.197 -6.933 1.00 0.46 C ATOM 150 C ARG A 10 0.313 0.159 -7.029 1.00 0.48 C ATOM 151 O ARG A 10 -0.527 -0.538 -6.462 1.00 0.54 O ATOM 152 CB ARG A 10 2.045 -1.676 -6.637 1.00 0.56 C ATOM 153 CG ARG A 10 1.697 -2.638 -7.779 1.00 0.68 C ATOM 154 CD ARG A 10 2.705 -2.548 -8.933 1.00 0.99 C ATOM 155 NE ARG A 10 2.393 -3.506 -10.008 1.00 1.56 N ATOM 156 CZ ARG A 10 1.749 -3.207 -11.149 1.00 1.75 C ATOM 157 NH1 ARG A 10 1.100 -2.045 -11.260 1.00 2.63 N ATOM 158 NH2 ARG A 10 1.767 -4.062 -12.179 1.00 2.68 N ATOM 0 H ARG A 10 2.205 0.102 -4.926 1.00 0.46 H new ATOM 0 HA ARG A 10 2.224 0.051 -7.902 1.00 0.46 H new ATOM 0 HB2 ARG A 10 3.097 -1.804 -6.383 1.00 0.56 H new ATOM 0 HB3 ARG A 10 1.468 -1.958 -5.756 1.00 0.56 H new ATOM 0 HG2 ARG A 10 1.672 -3.659 -7.398 1.00 0.68 H new ATOM 0 HG3 ARG A 10 0.698 -2.412 -8.152 1.00 0.68 H new ATOM 0 HD2 ARG A 10 2.705 -1.536 -9.337 1.00 0.99 H new ATOM 0 HD3 ARG A 10 3.709 -2.741 -8.555 1.00 0.99 H new ATOM 0 HE ARG A 10 2.689 -4.473 -9.876 1.00 1.56 H new ATOM 0 HH11 ARG A 10 1.094 -1.388 -10.480 1.00 2.63 H new ATOM 0 HH12 ARG A 10 0.610 -1.815 -12.125 1.00 2.63 H new ATOM 0 HH21 ARG A 10 2.271 -4.945 -12.100 1.00 2.68 H new ATOM 0 HH22 ARG A 10 1.277 -3.830 -13.043 1.00 2.68 H new ATOM 172 N ILE A 11 0.005 1.263 -7.712 1.00 0.47 N ATOM 173 CA ILE A 11 -1.355 1.773 -7.884 1.00 0.46 C ATOM 174 C ILE A 11 -2.131 0.916 -8.879 1.00 0.40 C ATOM 175 O ILE A 11 -3.316 0.653 -8.678 1.00 0.45 O ATOM 176 CB ILE A 11 -1.309 3.242 -8.336 1.00 0.44 C ATOM 177 CG1 ILE A 11 -0.508 4.092 -7.339 1.00 0.62 C ATOM 178 CG2 ILE A 11 -2.726 3.811 -8.529 1.00 0.44 C ATOM 179 CD1 ILE A 11 -1.122 4.122 -5.956 1.00 2.29 C ATOM 0 H ILE A 11 0.710 1.840 -8.171 1.00 0.47 H new ATOM 0 HA ILE A 11 -1.875 1.721 -6.928 1.00 0.46 H new ATOM 0 HB ILE A 11 -0.803 3.280 -9.301 1.00 0.44 H new ATOM 0 HG12 ILE A 11 0.507 3.701 -7.271 1.00 0.62 H new ATOM 0 HG13 ILE A 11 -0.432 5.111 -7.718 1.00 0.62 H new ATOM 0 HG21 ILE A 11 -2.660 4.851 -8.849 1.00 0.44 H new ATOM 0 HG22 ILE A 11 -3.251 3.231 -9.288 1.00 0.44 H new ATOM 0 HG23 ILE A 11 -3.272 3.755 -7.587 1.00 0.44 H new ATOM 0 HD11 ILE A 11 -0.509 4.739 -5.299 1.00 2.29 H new ATOM 0 HD12 ILE A 11 -2.127 4.540 -6.013 1.00 2.29 H new ATOM 0 HD13 ILE A 11 -1.173 3.108 -5.558 1.00 2.29 H new ATOM 191 N GLY A 12 -1.458 0.495 -9.951 1.00 0.43 N ATOM 192 CA GLY A 12 -2.070 -0.226 -11.052 1.00 0.59 C ATOM 193 C GLY A 12 -2.324 0.724 -12.214 1.00 0.74 C ATOM 194 O GLY A 12 -2.337 1.938 -12.022 1.00 0.88 O ATOM 0 H GLY A 12 -0.458 0.651 -10.074 1.00 0.43 H new ATOM 0 HA2 GLY A 12 -1.419 -1.040 -11.372 1.00 0.59 H new ATOM 0 HA3 GLY A 12 -3.008 -0.676 -10.727 1.00 0.59 H new ATOM 198 N PRO A 13 -2.533 0.188 -13.423 1.00 0.86 N ATOM 199 CA PRO A 13 -2.859 0.999 -14.572 1.00 0.97 C ATOM 200 C PRO A 13 -4.340 1.410 -14.566 1.00 0.98 C ATOM 201 O PRO A 13 -4.749 2.050 -15.534 1.00 1.40 O ATOM 202 CB PRO A 13 -2.501 0.118 -15.776 1.00 1.18 C ATOM 203 CG PRO A 13 -2.813 -1.290 -15.269 1.00 1.23 C ATOM 204 CD PRO A 13 -2.413 -1.214 -13.793 1.00 1.00 C ATOM 0 HA PRO A 13 -2.312 1.941 -14.588 1.00 0.97 H new ATOM 0 HB2 PRO A 13 -3.094 0.373 -16.654 1.00 1.18 H new ATOM 0 HB3 PRO A 13 -1.453 0.224 -16.058 1.00 1.18 H new ATOM 0 HG2 PRO A 13 -3.867 -1.539 -15.390 1.00 1.23 H new ATOM 0 HG3 PRO A 13 -2.242 -2.049 -15.804 1.00 1.23 H new ATOM 0 HD2 PRO A 13 -3.063 -1.838 -13.179 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -1.394 -1.572 -13.645 1.00 1.00 H new ATOM 212 N CYS A 14 -5.174 1.058 -13.559 1.00 0.70 N ATOM 213 CA CYS A 14 -6.584 1.383 -13.701 1.00 0.71 C ATOM 214 C CYS A 14 -6.864 2.763 -13.128 1.00 0.77 C ATOM 215 O CYS A 14 -6.074 3.305 -12.361 1.00 1.04 O ATOM 216 CB CYS A 14 -7.419 0.306 -13.043 1.00 0.67 C ATOM 217 SG CYS A 14 -7.964 -1.004 -14.157 1.00 1.24 S ATOM 0 H CYS A 14 -4.906 0.580 -12.699 1.00 0.70 H new ATOM 0 HA CYS A 14 -6.855 1.415 -14.756 1.00 0.71 H new ATOM 0 HB2 CYS A 14 -6.841 -0.140 -12.233 1.00 0.67 H new ATOM 0 HB3 CYS A 14 -8.296 0.769 -12.591 1.00 0.67 H new ATOM 222 N LYS A 15 -8.010 3.330 -13.505 1.00 0.89 N ATOM 223 CA LYS A 15 -8.181 4.789 -13.489 1.00 1.15 C ATOM 224 C LYS A 15 -9.245 5.130 -12.456 1.00 1.08 C ATOM 225 O LYS A 15 -10.126 5.963 -12.647 1.00 1.41 O ATOM 226 CB LYS A 15 -8.417 5.352 -14.907 1.00 1.54 C ATOM 227 CG LYS A 15 -9.748 4.957 -15.569 1.00 2.13 C ATOM 228 CD LYS A 15 -9.914 5.622 -16.949 1.00 2.75 C ATOM 229 CE LYS A 15 -9.378 4.792 -18.127 1.00 3.59 C ATOM 230 NZ LYS A 15 -10.159 3.556 -18.351 1.00 4.83 N ATOM 0 H LYS A 15 -8.828 2.810 -13.823 1.00 0.89 H new ATOM 0 HA LYS A 15 -7.266 5.292 -13.177 1.00 1.15 H new ATOM 0 HB2 LYS A 15 -8.365 6.440 -14.859 1.00 1.54 H new ATOM 0 HB3 LYS A 15 -7.601 5.022 -15.550 1.00 1.54 H new ATOM 0 HG2 LYS A 15 -9.793 3.873 -15.679 1.00 2.13 H new ATOM 0 HG3 LYS A 15 -10.577 5.247 -14.923 1.00 2.13 H new ATOM 0 HD2 LYS A 15 -10.972 5.824 -17.116 1.00 2.75 H new ATOM 0 HD3 LYS A 15 -9.403 6.585 -16.938 1.00 2.75 H new ATOM 0 HE2 LYS A 15 -9.396 5.398 -19.033 1.00 3.59 H new ATOM 0 HE3 LYS A 15 -8.337 4.531 -17.939 1.00 3.59 H new ATOM 0 HZ1 LYS A 15 -9.906 3.148 -19.273 1.00 4.83 H new ATOM 0 HZ2 LYS A 15 -9.946 2.870 -17.599 1.00 4.83 H new ATOM 0 HZ3 LYS A 15 -11.175 3.780 -18.338 1.00 4.83 H new ATOM 244 N ARG A 16 -9.152 4.380 -11.367 1.00 0.70 N ATOM 245 CA ARG A 16 -10.033 4.383 -10.230 1.00 0.50 C ATOM 246 C ARG A 16 -9.385 5.221 -9.127 1.00 0.56 C ATOM 247 O ARG A 16 -8.287 5.745 -9.299 1.00 0.85 O ATOM 248 CB ARG A 16 -10.211 2.923 -9.803 1.00 0.68 C ATOM 249 CG ARG A 16 -11.390 2.186 -10.444 1.00 0.89 C ATOM 250 CD ARG A 16 -12.673 2.326 -9.610 1.00 1.49 C ATOM 251 NE ARG A 16 -13.349 1.027 -9.453 1.00 2.09 N ATOM 252 CZ ARG A 16 -14.100 0.414 -10.382 1.00 3.11 C ATOM 253 NH1 ARG A 16 -14.303 1.004 -11.564 1.00 3.79 N ATOM 254 NH2 ARG A 16 -14.633 -0.786 -10.126 1.00 4.35 N ATOM 0 H ARG A 16 -8.396 3.704 -11.257 1.00 0.70 H new ATOM 0 HA ARG A 16 -11.009 4.815 -10.452 1.00 0.50 H new ATOM 0 HB2 ARG A 16 -9.295 2.380 -10.038 1.00 0.68 H new ATOM 0 HB3 ARG A 16 -10.331 2.892 -8.720 1.00 0.68 H new ATOM 0 HG2 ARG A 16 -11.563 2.579 -11.446 1.00 0.89 H new ATOM 0 HG3 ARG A 16 -11.142 1.130 -10.555 1.00 0.89 H new ATOM 0 HD2 ARG A 16 -12.430 2.734 -8.629 1.00 1.49 H new ATOM 0 HD3 ARG A 16 -13.347 3.034 -10.091 1.00 1.49 H new ATOM 0 HE ARG A 16 -13.237 0.550 -8.558 1.00 2.09 H new ATOM 0 HH11 ARG A 16 -13.888 1.916 -11.757 1.00 3.79 H new ATOM 0 HH12 ARG A 16 -14.873 0.543 -12.273 1.00 3.79 H new ATOM 0 HH21 ARG A 16 -14.469 -1.235 -9.225 1.00 4.35 H new ATOM 0 HH22 ARG A 16 -15.204 -1.252 -10.832 1.00 4.35 H new ATOM 268 N LYS A 17 -10.090 5.351 -8.005 1.00 0.50 N ATOM 269 CA LYS A 17 -9.691 6.180 -6.884 1.00 0.69 C ATOM 270 C LYS A 17 -10.277 5.564 -5.608 1.00 0.56 C ATOM 271 O LYS A 17 -11.431 5.833 -5.272 1.00 0.73 O ATOM 272 CB LYS A 17 -10.157 7.627 -7.143 1.00 1.03 C ATOM 273 CG LYS A 17 -11.574 7.743 -7.730 1.00 2.79 C ATOM 274 CD LYS A 17 -12.062 9.202 -7.693 1.00 3.54 C ATOM 275 CE LYS A 17 -13.470 9.314 -7.093 1.00 5.42 C ATOM 276 NZ LYS A 17 -14.478 8.563 -7.870 1.00 7.07 N ATOM 0 H LYS A 17 -10.976 4.868 -7.853 1.00 0.50 H new ATOM 0 HA LYS A 17 -8.609 6.220 -6.761 1.00 0.69 H new ATOM 0 HB2 LYS A 17 -10.119 8.181 -6.205 1.00 1.03 H new ATOM 0 HB3 LYS A 17 -9.454 8.106 -7.825 1.00 1.03 H new ATOM 0 HG2 LYS A 17 -11.578 7.379 -8.758 1.00 2.79 H new ATOM 0 HG3 LYS A 17 -12.259 7.111 -7.165 1.00 2.79 H new ATOM 0 HD2 LYS A 17 -11.367 9.803 -7.106 1.00 3.54 H new ATOM 0 HD3 LYS A 17 -12.063 9.611 -8.703 1.00 3.54 H new ATOM 0 HE2 LYS A 17 -13.455 8.943 -6.068 1.00 5.42 H new ATOM 0 HE3 LYS A 17 -13.759 10.364 -7.047 1.00 5.42 H new ATOM 0 HZ1 LYS A 17 -15.427 8.766 -7.495 1.00 7.07 H new ATOM 0 HZ2 LYS A 17 -14.431 8.850 -8.868 1.00 7.07 H new ATOM 0 HZ3 LYS A 17 -14.286 7.544 -7.794 1.00 7.07 H new ATOM 290 N ILE A 18 -9.537 4.649 -4.969 1.00 0.38 N ATOM 291 CA ILE A 18 -9.979 3.914 -3.786 1.00 0.40 C ATOM 292 C ILE A 18 -8.979 4.158 -2.642 1.00 0.45 C ATOM 293 O ILE A 18 -7.874 3.613 -2.689 1.00 0.44 O ATOM 294 CB ILE A 18 -10.117 2.411 -4.110 1.00 0.39 C ATOM 295 CG1 ILE A 18 -10.995 2.188 -5.357 1.00 0.46 C ATOM 296 CG2 ILE A 18 -10.707 1.683 -2.892 1.00 0.62 C ATOM 297 CD1 ILE A 18 -11.197 0.705 -5.684 1.00 0.63 C ATOM 0 H ILE A 18 -8.595 4.397 -5.269 1.00 0.38 H new ATOM 0 HA ILE A 18 -10.961 4.269 -3.472 1.00 0.40 H new ATOM 0 HB ILE A 18 -9.130 2.005 -4.331 1.00 0.39 H new ATOM 0 HG12 ILE A 18 -11.967 2.656 -5.200 1.00 0.46 H new ATOM 0 HG13 ILE A 18 -10.536 2.685 -6.212 1.00 0.46 H new ATOM 0 HG21 ILE A 18 -10.806 0.621 -3.116 1.00 0.62 H new ATOM 0 HG22 ILE A 18 -10.046 1.813 -2.035 1.00 0.62 H new ATOM 0 HG23 ILE A 18 -11.688 2.098 -2.660 1.00 0.62 H new ATOM 0 HD11 ILE A 18 -11.823 0.610 -6.571 1.00 0.63 H new ATOM 0 HD12 ILE A 18 -10.230 0.239 -5.871 1.00 0.63 H new ATOM 0 HD13 ILE A 18 -11.682 0.210 -4.843 1.00 0.63 H new ATOM 309 N PRO A 19 -9.326 4.937 -1.603 1.00 0.53 N ATOM 310 CA PRO A 19 -8.383 5.318 -0.559 1.00 0.55 C ATOM 311 C PRO A 19 -7.809 4.074 0.129 1.00 0.44 C ATOM 312 O PRO A 19 -8.566 3.240 0.625 1.00 0.56 O ATOM 313 CB PRO A 19 -9.178 6.200 0.410 1.00 0.79 C ATOM 314 CG PRO A 19 -10.623 5.750 0.199 1.00 0.90 C ATOM 315 CD PRO A 19 -10.656 5.437 -1.295 1.00 0.72 C ATOM 0 HA PRO A 19 -7.523 5.858 -0.955 1.00 0.55 H new ATOM 0 HB2 PRO A 19 -8.858 6.052 1.442 1.00 0.79 H new ATOM 0 HB3 PRO A 19 -9.051 7.259 0.185 1.00 0.79 H new ATOM 0 HG2 PRO A 19 -10.868 4.876 0.802 1.00 0.90 H new ATOM 0 HG3 PRO A 19 -11.335 6.531 0.466 1.00 0.90 H new ATOM 0 HD2 PRO A 19 -11.420 4.695 -1.526 1.00 0.72 H new ATOM 0 HD3 PRO A 19 -10.889 6.327 -1.880 1.00 0.72 H new ATOM 323 N SER A 20 -6.479 3.933 0.138 1.00 0.31 N ATOM 324 CA SER A 20 -5.771 2.832 0.781 1.00 0.30 C ATOM 325 C SER A 20 -4.487 3.352 1.429 1.00 0.26 C ATOM 326 O SER A 20 -4.091 4.500 1.232 1.00 0.25 O ATOM 327 CB SER A 20 -5.431 1.723 -0.233 1.00 0.33 C ATOM 328 OG SER A 20 -6.505 1.465 -1.114 1.00 0.42 O ATOM 0 H SER A 20 -5.854 4.600 -0.314 1.00 0.31 H new ATOM 0 HA SER A 20 -6.422 2.407 1.545 1.00 0.30 H new ATOM 0 HB2 SER A 20 -4.552 2.014 -0.808 1.00 0.33 H new ATOM 0 HB3 SER A 20 -5.173 0.809 0.302 1.00 0.33 H new ATOM 0 HG SER A 20 -6.698 2.270 -1.639 1.00 0.42 H new ATOM 334 N PHE A 21 -3.825 2.470 2.171 1.00 0.29 N ATOM 335 CA PHE A 21 -2.510 2.675 2.764 1.00 0.26 C ATOM 336 C PHE A 21 -1.611 1.519 2.338 1.00 0.27 C ATOM 337 O PHE A 21 -2.103 0.402 2.199 1.00 0.29 O ATOM 338 CB PHE A 21 -2.623 2.717 4.292 1.00 0.28 C ATOM 339 CG PHE A 21 -3.358 3.920 4.836 1.00 0.25 C ATOM 340 CD1 PHE A 21 -4.764 3.918 4.913 1.00 0.26 C ATOM 341 CD2 PHE A 21 -2.636 5.052 5.248 1.00 0.26 C ATOM 342 CE1 PHE A 21 -5.441 5.049 5.400 1.00 0.32 C ATOM 343 CE2 PHE A 21 -3.310 6.164 5.780 1.00 0.28 C ATOM 344 CZ PHE A 21 -4.714 6.170 5.838 1.00 0.32 C ATOM 0 H PHE A 21 -4.210 1.550 2.385 1.00 0.29 H new ATOM 0 HA PHE A 21 -2.089 3.622 2.426 1.00 0.26 H new ATOM 0 HB2 PHE A 21 -3.131 1.814 4.631 1.00 0.28 H new ATOM 0 HB3 PHE A 21 -1.620 2.697 4.718 1.00 0.28 H new ATOM 0 HD1 PHE A 21 -5.321 3.048 4.598 1.00 0.26 H new ATOM 0 HD2 PHE A 21 -1.560 5.068 5.156 1.00 0.26 H new ATOM 0 HE1 PHE A 21 -6.520 5.057 5.438 1.00 0.32 H new ATOM 0 HE2 PHE A 21 -2.750 7.013 6.144 1.00 0.28 H new ATOM 0 HZ PHE A 21 -5.235 7.036 6.219 1.00 0.32 H new ATOM 354 N TYR A 22 -0.322 1.771 2.099 1.00 0.28 N ATOM 355 CA TYR A 22 0.688 0.763 1.819 1.00 0.30 C ATOM 356 C TYR A 22 1.943 1.161 2.579 1.00 0.26 C ATOM 357 O TYR A 22 1.998 2.258 3.136 1.00 0.29 O ATOM 358 CB TYR A 22 0.999 0.663 0.319 1.00 0.40 C ATOM 359 CG TYR A 22 1.921 1.724 -0.254 1.00 0.43 C ATOM 360 CD1 TYR A 22 1.604 3.082 -0.093 1.00 0.46 C ATOM 361 CD2 TYR A 22 3.146 1.359 -0.851 1.00 0.49 C ATOM 362 CE1 TYR A 22 2.504 4.069 -0.505 1.00 0.53 C ATOM 363 CE2 TYR A 22 4.052 2.352 -1.268 1.00 0.55 C ATOM 364 CZ TYR A 22 3.717 3.704 -1.106 1.00 0.56 C ATOM 365 OH TYR A 22 4.571 4.706 -1.469 1.00 0.64 O ATOM 0 H TYR A 22 0.055 2.719 2.096 1.00 0.28 H new ATOM 0 HA TYR A 22 0.321 -0.215 2.132 1.00 0.30 H new ATOM 0 HB2 TYR A 22 1.442 -0.314 0.127 1.00 0.40 H new ATOM 0 HB3 TYR A 22 0.057 0.698 -0.228 1.00 0.40 H new ATOM 0 HD1 TYR A 22 0.661 3.365 0.351 1.00 0.46 H new ATOM 0 HD2 TYR A 22 3.389 0.316 -0.988 1.00 0.49 H new ATOM 0 HE1 TYR A 22 2.265 5.112 -0.360 1.00 0.53 H new ATOM 0 HE2 TYR A 22 4.998 2.075 -1.709 1.00 0.55 H new ATOM 0 HH TYR A 22 4.272 5.551 -1.072 1.00 0.64 H new ATOM 375 N TYR A 23 2.959 0.303 2.554 1.00 0.22 N ATOM 376 CA TYR A 23 4.254 0.608 3.131 1.00 0.19 C ATOM 377 C TYR A 23 5.258 0.925 2.034 1.00 0.23 C ATOM 378 O TYR A 23 5.523 0.078 1.186 1.00 0.30 O ATOM 379 CB TYR A 23 4.731 -0.567 3.971 1.00 0.19 C ATOM 380 CG TYR A 23 5.908 -0.197 4.841 1.00 0.22 C ATOM 381 CD1 TYR A 23 7.221 -0.401 4.379 1.00 0.23 C ATOM 382 CD2 TYR A 23 5.702 0.211 6.166 1.00 0.38 C ATOM 383 CE1 TYR A 23 8.275 -0.466 5.306 1.00 0.30 C ATOM 384 CE2 TYR A 23 6.780 0.294 7.059 1.00 0.39 C ATOM 385 CZ TYR A 23 8.051 -0.129 6.651 1.00 0.34 C ATOM 386 OH TYR A 23 9.065 -0.196 7.557 1.00 0.50 O ATOM 0 H TYR A 23 2.902 -0.623 2.131 1.00 0.22 H new ATOM 0 HA TYR A 23 4.162 1.484 3.773 1.00 0.19 H new ATOM 0 HB2 TYR A 23 3.913 -0.920 4.599 1.00 0.19 H new ATOM 0 HB3 TYR A 23 5.009 -1.392 3.316 1.00 0.19 H new ATOM 0 HD1 TYR A 23 7.417 -0.507 3.322 1.00 0.23 H new ATOM 0 HD2 TYR A 23 4.707 0.463 6.501 1.00 0.38 H new ATOM 0 HE1 TYR A 23 9.258 -0.775 4.984 1.00 0.30 H new ATOM 0 HE2 TYR A 23 6.631 0.682 8.056 1.00 0.39 H new ATOM 0 HH TYR A 23 8.734 0.073 8.439 1.00 0.50 H new ATOM 396 N LYS A 24 5.852 2.118 2.056 1.00 0.27 N ATOM 397 CA LYS A 24 6.887 2.454 1.100 1.00 0.33 C ATOM 398 C LYS A 24 8.226 1.952 1.624 1.00 0.32 C ATOM 399 O LYS A 24 8.909 2.678 2.343 1.00 0.36 O ATOM 400 CB LYS A 24 6.900 3.967 0.866 1.00 0.39 C ATOM 401 CG LYS A 24 7.707 4.282 -0.398 1.00 0.53 C ATOM 402 CD LYS A 24 7.923 5.792 -0.569 1.00 1.07 C ATOM 403 CE LYS A 24 7.876 6.195 -2.047 1.00 1.37 C ATOM 404 NZ LYS A 24 6.494 6.194 -2.573 1.00 2.54 N ATOM 0 H LYS A 24 5.631 2.858 2.723 1.00 0.27 H new ATOM 0 HA LYS A 24 6.692 1.973 0.141 1.00 0.33 H new ATOM 0 HB2 LYS A 24 5.881 4.338 0.761 1.00 0.39 H new ATOM 0 HB3 LYS A 24 7.337 4.475 1.726 1.00 0.39 H new ATOM 0 HG2 LYS A 24 8.673 3.779 -0.348 1.00 0.53 H new ATOM 0 HG3 LYS A 24 7.186 3.887 -1.271 1.00 0.53 H new ATOM 0 HD2 LYS A 24 7.157 6.336 -0.016 1.00 1.07 H new ATOM 0 HD3 LYS A 24 8.885 6.075 -0.143 1.00 1.07 H new ATOM 0 HE2 LYS A 24 8.310 7.188 -2.167 1.00 1.37 H new ATOM 0 HE3 LYS A 24 8.488 5.507 -2.631 1.00 1.37 H new ATOM 0 HZ1 LYS A 24 6.467 5.681 -3.477 1.00 2.54 H new ATOM 0 HZ2 LYS A 24 5.863 5.727 -1.891 1.00 2.54 H new ATOM 0 HZ3 LYS A 24 6.178 7.174 -2.721 1.00 2.54 H new ATOM 418 N TRP A 25 8.650 0.745 1.242 1.00 0.37 N ATOM 419 CA TRP A 25 9.937 0.216 1.689 1.00 0.35 C ATOM 420 C TRP A 25 11.107 1.128 1.304 1.00 0.37 C ATOM 421 O TRP A 25 12.106 1.180 2.015 1.00 0.42 O ATOM 422 CB TRP A 25 10.151 -1.211 1.190 1.00 0.47 C ATOM 423 CG TRP A 25 11.258 -1.934 1.898 1.00 0.56 C ATOM 424 CD1 TRP A 25 12.563 -1.911 1.548 1.00 0.73 C ATOM 425 CD2 TRP A 25 11.194 -2.705 3.136 1.00 0.61 C ATOM 426 NE1 TRP A 25 13.311 -2.577 2.496 1.00 0.86 N ATOM 427 CE2 TRP A 25 12.520 -3.066 3.515 1.00 0.82 C ATOM 428 CE3 TRP A 25 10.150 -3.132 3.982 1.00 0.61 C ATOM 429 CZ2 TRP A 25 12.798 -3.779 4.692 1.00 1.00 C ATOM 430 CZ3 TRP A 25 10.415 -3.841 5.169 1.00 0.81 C ATOM 431 CH2 TRP A 25 11.737 -4.152 5.532 1.00 1.00 C ATOM 0 H TRP A 25 8.125 0.121 0.629 1.00 0.37 H new ATOM 0 HA TRP A 25 9.909 0.188 2.778 1.00 0.35 H new ATOM 0 HB2 TRP A 25 9.225 -1.773 1.312 1.00 0.47 H new ATOM 0 HB3 TRP A 25 10.370 -1.185 0.122 1.00 0.47 H new ATOM 0 HD1 TRP A 25 12.960 -1.442 0.660 1.00 0.73 H new ATOM 0 HE1 TRP A 25 14.323 -2.694 2.450 1.00 0.86 H new ATOM 0 HE3 TRP A 25 9.127 -2.911 3.714 1.00 0.61 H new ATOM 0 HZ2 TRP A 25 13.815 -4.037 4.948 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 9.598 -4.148 5.805 1.00 0.81 H new ATOM 0 HH2 TRP A 25 11.936 -4.677 6.455 1.00 1.00 H new ATOM 442 N LYS A 26 10.974 1.886 0.212 1.00 0.39 N ATOM 443 CA LYS A 26 11.965 2.884 -0.177 1.00 0.43 C ATOM 444 C LYS A 26 12.232 3.889 0.956 1.00 0.48 C ATOM 445 O LYS A 26 13.338 4.411 1.056 1.00 0.67 O ATOM 446 CB LYS A 26 11.505 3.588 -1.465 1.00 0.51 C ATOM 447 CG LYS A 26 12.672 4.290 -2.178 1.00 0.70 C ATOM 448 CD LYS A 26 12.220 4.985 -3.475 1.00 1.65 C ATOM 449 CE LYS A 26 12.399 6.509 -3.385 1.00 3.01 C ATOM 450 NZ LYS A 26 12.006 7.202 -4.633 1.00 4.15 N ATOM 0 H LYS A 26 10.178 1.823 -0.423 1.00 0.39 H new ATOM 0 HA LYS A 26 12.912 2.381 -0.372 1.00 0.43 H new ATOM 0 HB2 LYS A 26 11.054 2.858 -2.137 1.00 0.51 H new ATOM 0 HB3 LYS A 26 10.733 4.319 -1.224 1.00 0.51 H new ATOM 0 HG2 LYS A 26 13.116 5.026 -1.508 1.00 0.70 H new ATOM 0 HG3 LYS A 26 13.448 3.560 -2.409 1.00 0.70 H new ATOM 0 HD2 LYS A 26 12.795 4.598 -4.316 1.00 1.65 H new ATOM 0 HD3 LYS A 26 11.173 4.751 -3.670 1.00 1.65 H new ATOM 0 HE2 LYS A 26 11.803 6.893 -2.557 1.00 3.01 H new ATOM 0 HE3 LYS A 26 13.441 6.736 -3.160 1.00 3.01 H new ATOM 0 HZ1 LYS A 26 12.146 8.226 -4.520 1.00 4.15 H new ATOM 0 HZ2 LYS A 26 12.591 6.858 -5.421 1.00 4.15 H new ATOM 0 HZ3 LYS A 26 11.004 7.010 -4.836 1.00 4.15 H new ATOM 464 N ALA A 27 11.218 4.174 1.783 1.00 0.40 N ATOM 465 CA ALA A 27 11.303 5.071 2.933 1.00 0.44 C ATOM 466 C ALA A 27 11.240 4.309 4.266 1.00 0.42 C ATOM 467 O ALA A 27 11.580 4.862 5.307 1.00 0.59 O ATOM 468 CB ALA A 27 10.162 6.085 2.837 1.00 0.46 C ATOM 0 H ALA A 27 10.288 3.772 1.663 1.00 0.40 H new ATOM 0 HA ALA A 27 12.266 5.580 2.913 1.00 0.44 H new ATOM 0 HB1 ALA A 27 10.207 6.765 3.687 1.00 0.46 H new ATOM 0 HB2 ALA A 27 10.257 6.654 1.912 1.00 0.46 H new ATOM 0 HB3 ALA A 27 9.207 5.560 2.843 1.00 0.46 H new ATOM 474 N LYS A 28 10.774 3.056 4.241 1.00 0.42 N ATOM 475 CA LYS A 28 10.443 2.245 5.399 1.00 0.38 C ATOM 476 C LYS A 28 9.400 2.931 6.294 1.00 0.30 C ATOM 477 O LYS A 28 9.643 3.161 7.475 1.00 0.48 O ATOM 478 CB LYS A 28 11.704 1.750 6.137 1.00 0.59 C ATOM 479 CG LYS A 28 12.311 0.530 5.424 1.00 1.04 C ATOM 480 CD LYS A 28 13.740 0.199 5.875 1.00 1.36 C ATOM 481 CE LYS A 28 13.866 0.057 7.399 1.00 2.77 C ATOM 482 NZ LYS A 28 15.221 -0.372 7.808 1.00 3.65 N ATOM 0 H LYS A 28 10.612 2.562 3.363 1.00 0.42 H new ATOM 0 HA LYS A 28 9.956 1.335 5.049 1.00 0.38 H new ATOM 0 HB2 LYS A 28 12.441 2.552 6.186 1.00 0.59 H new ATOM 0 HB3 LYS A 28 11.450 1.488 7.164 1.00 0.59 H new ATOM 0 HG2 LYS A 28 11.674 -0.337 5.600 1.00 1.04 H new ATOM 0 HG3 LYS A 28 12.312 0.712 4.349 1.00 1.04 H new ATOM 0 HD2 LYS A 28 14.060 -0.729 5.401 1.00 1.36 H new ATOM 0 HD3 LYS A 28 14.415 0.982 5.531 1.00 1.36 H new ATOM 0 HE2 LYS A 28 13.630 1.010 7.872 1.00 2.77 H new ATOM 0 HE3 LYS A 28 13.134 -0.667 7.757 1.00 2.77 H new ATOM 0 HZ1 LYS A 28 15.261 -0.455 8.844 1.00 3.65 H new ATOM 0 HZ2 LYS A 28 15.438 -1.294 7.378 1.00 3.65 H new ATOM 0 HZ3 LYS A 28 15.918 0.331 7.490 1.00 3.65 H new ATOM 496 N GLN A 29 8.210 3.210 5.740 1.00 0.29 N ATOM 497 CA GLN A 29 7.089 3.757 6.501 1.00 0.27 C ATOM 498 C GLN A 29 5.762 3.546 5.764 1.00 0.22 C ATOM 499 O GLN A 29 5.748 3.399 4.542 1.00 0.22 O ATOM 500 CB GLN A 29 7.323 5.240 6.822 1.00 0.38 C ATOM 501 CG GLN A 29 7.731 6.065 5.595 1.00 2.59 C ATOM 502 CD GLN A 29 7.999 7.522 5.955 1.00 2.88 C ATOM 503 OE1 GLN A 29 9.107 8.018 5.793 1.00 4.50 O ATOM 504 NE2 GLN A 29 6.983 8.231 6.439 1.00 2.05 N ATOM 0 H GLN A 29 8.003 3.061 4.752 1.00 0.29 H new ATOM 0 HA GLN A 29 7.025 3.216 7.445 1.00 0.27 H new ATOM 0 HB2 GLN A 29 6.413 5.661 7.249 1.00 0.38 H new ATOM 0 HB3 GLN A 29 8.100 5.323 7.582 1.00 0.38 H new ATOM 0 HG2 GLN A 29 8.625 5.631 5.146 1.00 2.59 H new ATOM 0 HG3 GLN A 29 6.942 6.015 4.845 1.00 2.59 H new ATOM 0 HE21 GLN A 29 6.070 7.794 6.564 1.00 2.05 H new ATOM 0 HE22 GLN A 29 7.117 9.212 6.685 1.00 2.05 H new ATOM 513 N CYS A 30 4.658 3.537 6.521 1.00 0.23 N ATOM 514 CA CYS A 30 3.290 3.418 6.020 1.00 0.22 C ATOM 515 C CYS A 30 2.821 4.769 5.501 1.00 0.30 C ATOM 516 O CYS A 30 3.006 5.762 6.197 1.00 0.37 O ATOM 517 CB CYS A 30 2.348 2.985 7.143 1.00 0.26 C ATOM 518 SG CYS A 30 2.639 1.348 7.822 1.00 0.32 S ATOM 0 H CYS A 30 4.698 3.616 7.537 1.00 0.23 H new ATOM 0 HA CYS A 30 3.278 2.675 5.223 1.00 0.22 H new ATOM 0 HB2 CYS A 30 2.421 3.711 7.952 1.00 0.26 H new ATOM 0 HB3 CYS A 30 1.325 3.026 6.769 1.00 0.26 H new ATOM 523 N LEU A 31 2.199 4.809 4.318 1.00 0.32 N ATOM 524 CA LEU A 31 1.738 6.035 3.677 1.00 0.33 C ATOM 525 C LEU A 31 0.357 5.809 3.032 1.00 0.29 C ATOM 526 O LEU A 31 0.107 4.706 2.534 1.00 0.31 O ATOM 527 CB LEU A 31 2.733 6.446 2.578 1.00 0.37 C ATOM 528 CG LEU A 31 4.210 6.621 2.975 1.00 0.41 C ATOM 529 CD1 LEU A 31 4.991 7.001 1.713 1.00 0.48 C ATOM 530 CD2 LEU A 31 4.431 7.733 4.005 1.00 0.42 C ATOM 0 H LEU A 31 2.000 3.971 3.772 1.00 0.32 H new ATOM 0 HA LEU A 31 1.665 6.819 4.431 1.00 0.33 H new ATOM 0 HB2 LEU A 31 2.685 5.698 1.787 1.00 0.37 H new ATOM 0 HB3 LEU A 31 2.388 7.387 2.149 1.00 0.37 H new ATOM 0 HG LEU A 31 4.543 5.684 3.421 1.00 0.41 H new ATOM 0 HD11 LEU A 31 6.044 7.132 1.962 1.00 0.48 H new ATOM 0 HD12 LEU A 31 4.890 6.209 0.970 1.00 0.48 H new ATOM 0 HD13 LEU A 31 4.596 7.932 1.307 1.00 0.48 H new ATOM 0 HD21 LEU A 31 5.493 7.804 4.242 1.00 0.42 H new ATOM 0 HD22 LEU A 31 4.086 8.682 3.595 1.00 0.42 H new ATOM 0 HD23 LEU A 31 3.872 7.505 4.912 1.00 0.42 H new ATOM 542 N PRO A 32 -0.530 6.824 3.028 1.00 0.27 N ATOM 543 CA PRO A 32 -1.806 6.805 2.316 1.00 0.25 C ATOM 544 C PRO A 32 -1.610 6.946 0.804 1.00 0.28 C ATOM 545 O PRO A 32 -0.573 7.435 0.357 1.00 0.36 O ATOM 546 CB PRO A 32 -2.593 8.010 2.841 1.00 0.28 C ATOM 547 CG PRO A 32 -1.506 8.992 3.276 1.00 0.33 C ATOM 548 CD PRO A 32 -0.365 8.086 3.738 1.00 0.29 C ATOM 0 HA PRO A 32 -2.323 5.860 2.483 1.00 0.25 H new ATOM 0 HB2 PRO A 32 -3.233 8.437 2.069 1.00 0.28 H new ATOM 0 HB3 PRO A 32 -3.240 7.734 3.674 1.00 0.28 H new ATOM 0 HG2 PRO A 32 -1.197 9.638 2.454 1.00 0.33 H new ATOM 0 HG3 PRO A 32 -1.852 9.642 4.080 1.00 0.33 H new ATOM 0 HD2 PRO A 32 0.603 8.535 3.513 1.00 0.29 H new ATOM 0 HD3 PRO A 32 -0.403 7.933 4.817 1.00 0.29 H new ATOM 556 N PHE A 33 -2.624 6.558 0.020 1.00 0.27 N ATOM 557 CA PHE A 33 -2.711 6.776 -1.422 1.00 0.33 C ATOM 558 C PHE A 33 -4.115 6.385 -1.910 1.00 0.35 C ATOM 559 O PHE A 33 -4.929 5.936 -1.105 1.00 0.33 O ATOM 560 CB PHE A 33 -1.632 5.958 -2.144 1.00 0.39 C ATOM 561 CG PHE A 33 -1.888 4.466 -2.143 1.00 0.36 C ATOM 562 CD1 PHE A 33 -1.653 3.689 -1.000 1.00 0.29 C ATOM 563 CD2 PHE A 33 -2.475 3.869 -3.264 1.00 0.79 C ATOM 564 CE1 PHE A 33 -1.830 2.298 -1.068 1.00 0.39 C ATOM 565 CE2 PHE A 33 -2.570 2.476 -3.363 1.00 0.79 C ATOM 566 CZ PHE A 33 -2.177 1.682 -2.279 1.00 0.49 C ATOM 0 H PHE A 33 -3.436 6.065 0.391 1.00 0.27 H new ATOM 0 HA PHE A 33 -2.541 7.829 -1.646 1.00 0.33 H new ATOM 0 HB2 PHE A 33 -1.558 6.303 -3.175 1.00 0.39 H new ATOM 0 HB3 PHE A 33 -0.668 6.151 -1.673 1.00 0.39 H new ATOM 0 HD1 PHE A 33 -1.339 4.155 -0.078 1.00 0.29 H new ATOM 0 HD2 PHE A 33 -2.859 4.489 -4.061 1.00 0.79 H new ATOM 0 HE1 PHE A 33 -1.698 1.697 -0.180 1.00 0.39 H new ATOM 0 HE2 PHE A 33 -2.943 2.018 -4.267 1.00 0.79 H new ATOM 0 HZ PHE A 33 -2.141 0.607 -2.374 1.00 0.49 H new ATOM 576 N ASP A 34 -4.379 6.503 -3.220 1.00 0.41 N ATOM 577 CA ASP A 34 -5.623 6.063 -3.845 1.00 0.47 C ATOM 578 C ASP A 34 -5.319 4.906 -4.794 1.00 0.56 C ATOM 579 O ASP A 34 -4.648 5.089 -5.808 1.00 0.78 O ATOM 580 CB ASP A 34 -6.286 7.225 -4.596 1.00 0.68 C ATOM 581 CG ASP A 34 -7.472 7.775 -3.820 1.00 1.05 C ATOM 582 OD1 ASP A 34 -7.267 8.156 -2.649 1.00 2.12 O ATOM 583 OD2 ASP A 34 -8.575 7.769 -4.404 1.00 1.91 O ATOM 0 H ASP A 34 -3.720 6.914 -3.881 1.00 0.41 H new ATOM 0 HA ASP A 34 -6.319 5.725 -3.077 1.00 0.47 H new ATOM 0 HB2 ASP A 34 -5.557 8.018 -4.761 1.00 0.68 H new ATOM 0 HB3 ASP A 34 -6.616 6.886 -5.578 1.00 0.68 H new ATOM 588 N TYR A 35 -5.771 3.701 -4.449 1.00 0.45 N ATOM 589 CA TYR A 35 -5.619 2.517 -5.275 1.00 0.43 C ATOM 590 C TYR A 35 -6.573 2.582 -6.458 1.00 0.43 C ATOM 591 O TYR A 35 -7.620 3.225 -6.394 1.00 0.46 O ATOM 592 CB TYR A 35 -5.884 1.250 -4.441 1.00 0.41 C ATOM 593 CG TYR A 35 -5.747 -0.079 -5.176 1.00 0.33 C ATOM 594 CD1 TYR A 35 -4.691 -0.282 -6.078 1.00 0.39 C ATOM 595 CD2 TYR A 35 -6.623 -1.146 -4.908 1.00 0.37 C ATOM 596 CE1 TYR A 35 -4.535 -1.502 -6.747 1.00 0.31 C ATOM 597 CE2 TYR A 35 -6.401 -2.408 -5.496 1.00 0.41 C ATOM 598 CZ TYR A 35 -5.396 -2.567 -6.464 1.00 0.34 C ATOM 599 OH TYR A 35 -5.279 -3.718 -7.180 1.00 0.53 O ATOM 0 H TYR A 35 -6.260 3.523 -3.572 1.00 0.45 H new ATOM 0 HA TYR A 35 -4.597 2.477 -5.651 1.00 0.43 H new ATOM 0 HB2 TYR A 35 -5.197 1.246 -3.595 1.00 0.41 H new ATOM 0 HB3 TYR A 35 -6.892 1.313 -4.032 1.00 0.41 H new ATOM 0 HD1 TYR A 35 -3.987 0.517 -6.259 1.00 0.39 H new ATOM 0 HD2 TYR A 35 -7.467 -0.998 -4.251 1.00 0.37 H new ATOM 0 HE1 TYR A 35 -3.751 -1.620 -7.480 1.00 0.31 H new ATOM 0 HE2 TYR A 35 -7.005 -3.254 -5.202 1.00 0.41 H new ATOM 0 HH TYR A 35 -4.820 -3.532 -8.025 1.00 0.53 H new ATOM 609 N SER A 36 -6.219 1.868 -7.527 1.00 0.44 N ATOM 610 CA SER A 36 -7.111 1.664 -8.639 1.00 0.53 C ATOM 611 C SER A 36 -8.099 0.537 -8.309 1.00 0.61 C ATOM 612 O SER A 36 -9.302 0.747 -8.204 1.00 0.96 O ATOM 613 CB SER A 36 -6.289 1.394 -9.904 1.00 0.49 C ATOM 614 OG SER A 36 -5.694 0.104 -9.920 1.00 0.45 O ATOM 0 H SER A 36 -5.308 1.422 -7.634 1.00 0.44 H new ATOM 0 HA SER A 36 -7.706 2.558 -8.827 1.00 0.53 H new ATOM 0 HB2 SER A 36 -6.932 1.501 -10.777 1.00 0.49 H new ATOM 0 HB3 SER A 36 -5.507 2.149 -9.990 1.00 0.49 H new ATOM 0 HG SER A 36 -4.855 0.124 -9.414 1.00 0.45 H new ATOM 620 N GLY A 37 -7.587 -0.684 -8.178 1.00 0.59 N ATOM 621 CA GLY A 37 -8.392 -1.898 -8.170 1.00 0.74 C ATOM 622 C GLY A 37 -7.759 -2.979 -9.042 1.00 0.74 C ATOM 623 O GLY A 37 -8.041 -4.158 -8.861 1.00 1.15 O ATOM 0 H GLY A 37 -6.587 -0.858 -8.073 1.00 0.59 H new ATOM 0 HA2 GLY A 37 -8.495 -2.264 -7.148 1.00 0.74 H new ATOM 0 HA3 GLY A 37 -9.396 -1.675 -8.532 1.00 0.74 H new ATOM 627 N CYS A 38 -6.914 -2.579 -9.999 1.00 0.60 N ATOM 628 CA CYS A 38 -6.263 -3.482 -10.938 1.00 0.80 C ATOM 629 C CYS A 38 -4.780 -3.513 -10.578 1.00 0.72 C ATOM 630 O CYS A 38 -4.306 -2.608 -9.893 1.00 1.08 O ATOM 631 CB CYS A 38 -6.472 -2.965 -12.366 1.00 1.26 C ATOM 632 SG CYS A 38 -8.189 -2.550 -12.794 1.00 1.01 S ATOM 0 H CYS A 38 -6.663 -1.600 -10.140 1.00 0.60 H new ATOM 0 HA CYS A 38 -6.680 -4.488 -10.883 1.00 0.80 H new ATOM 0 HB2 CYS A 38 -5.854 -2.078 -12.509 1.00 1.26 H new ATOM 0 HB3 CYS A 38 -6.112 -3.720 -13.065 1.00 1.26 H new ATOM 637 N GLY A 39 -4.057 -4.547 -11.018 1.00 0.83 N ATOM 638 CA GLY A 39 -2.601 -4.662 -10.935 1.00 0.86 C ATOM 639 C GLY A 39 -1.979 -4.031 -9.685 1.00 0.91 C ATOM 640 O GLY A 39 -1.052 -3.229 -9.800 1.00 1.74 O ATOM 0 H GLY A 39 -4.489 -5.359 -11.459 1.00 0.83 H new ATOM 0 HA2 GLY A 39 -2.331 -5.718 -10.965 1.00 0.86 H new ATOM 0 HA3 GLY A 39 -2.162 -4.196 -11.817 1.00 0.86 H new ATOM 644 N GLY A 40 -2.484 -4.398 -8.505 1.00 0.53 N ATOM 645 CA GLY A 40 -1.909 -3.985 -7.234 1.00 0.42 C ATOM 646 C GLY A 40 -0.942 -5.060 -6.761 1.00 0.50 C ATOM 647 O GLY A 40 -0.256 -5.692 -7.562 1.00 1.06 O ATOM 0 H GLY A 40 -3.307 -4.993 -8.410 1.00 0.53 H new ATOM 0 HA2 GLY A 40 -1.390 -3.033 -7.346 1.00 0.42 H new ATOM 0 HA3 GLY A 40 -2.696 -3.834 -6.495 1.00 0.42 H new ATOM 651 N ASN A 41 -0.895 -5.266 -5.446 1.00 0.43 N ATOM 652 CA ASN A 41 -0.112 -6.285 -4.780 1.00 0.42 C ATOM 653 C ASN A 41 -0.645 -6.445 -3.355 1.00 0.39 C ATOM 654 O ASN A 41 -1.649 -5.820 -3.011 1.00 0.43 O ATOM 655 CB ASN A 41 1.350 -5.847 -4.771 1.00 0.43 C ATOM 656 CG ASN A 41 1.557 -4.511 -4.058 1.00 0.41 C ATOM 657 OD1 ASN A 41 0.794 -4.108 -3.186 1.00 0.41 O ATOM 658 ND2 ASN A 41 2.562 -3.769 -4.479 1.00 0.46 N ATOM 0 H ASN A 41 -1.430 -4.695 -4.792 1.00 0.43 H new ATOM 0 HA ASN A 41 -0.186 -7.243 -5.296 1.00 0.42 H new ATOM 0 HB2 ASN A 41 1.952 -6.613 -4.282 1.00 0.43 H new ATOM 0 HB3 ASN A 41 1.708 -5.767 -5.797 1.00 0.43 H new ATOM 0 HD21 ASN A 41 2.715 -2.843 -4.079 1.00 0.46 H new ATOM 0 HD22 ASN A 41 3.186 -4.121 -5.205 1.00 0.46 H new ATOM 665 N ALA A 42 0.070 -7.206 -2.518 1.00 0.37 N ATOM 666 CA ALA A 42 -0.354 -7.482 -1.143 1.00 0.36 C ATOM 667 C ALA A 42 -0.045 -6.331 -0.178 1.00 0.33 C ATOM 668 O ALA A 42 -0.403 -6.397 0.995 1.00 0.46 O ATOM 669 CB ALA A 42 0.286 -8.796 -0.678 1.00 0.40 C ATOM 0 H ALA A 42 0.954 -7.645 -2.774 1.00 0.37 H new ATOM 0 HA ALA A 42 -1.440 -7.580 -1.136 1.00 0.36 H new ATOM 0 HB1 ALA A 42 -0.024 -9.010 0.345 1.00 0.40 H new ATOM 0 HB2 ALA A 42 -0.034 -9.608 -1.331 1.00 0.40 H new ATOM 0 HB3 ALA A 42 1.372 -8.706 -0.717 1.00 0.40 H new ATOM 675 N ASN A 43 0.600 -5.263 -0.651 1.00 0.34 N ATOM 676 CA ASN A 43 0.935 -4.109 0.165 1.00 0.34 C ATOM 677 C ASN A 43 -0.249 -3.139 0.133 1.00 0.39 C ATOM 678 O ASN A 43 -0.190 -2.106 -0.533 1.00 0.51 O ATOM 679 CB ASN A 43 2.239 -3.484 -0.366 1.00 0.36 C ATOM 680 CG ASN A 43 2.936 -2.609 0.665 1.00 0.32 C ATOM 681 OD1 ASN A 43 2.401 -2.331 1.734 1.00 0.31 O ATOM 682 ND2 ASN A 43 4.133 -2.133 0.342 1.00 0.32 N ATOM 0 H ASN A 43 0.904 -5.180 -1.621 1.00 0.34 H new ATOM 0 HA ASN A 43 1.112 -4.384 1.205 1.00 0.34 H new ATOM 0 HB2 ASN A 43 2.916 -4.279 -0.679 1.00 0.36 H new ATOM 0 HB3 ASN A 43 2.017 -2.888 -1.251 1.00 0.36 H new ATOM 0 HD21 ASN A 43 4.630 -1.521 0.989 1.00 0.32 H new ATOM 0 HD22 ASN A 43 4.555 -2.380 -0.553 1.00 0.32 H new ATOM 689 N ARG A 44 -1.358 -3.498 0.790 1.00 0.36 N ATOM 690 CA ARG A 44 -2.557 -2.662 0.820 1.00 0.39 C ATOM 691 C ARG A 44 -3.328 -2.869 2.121 1.00 0.34 C ATOM 692 O ARG A 44 -3.589 -4.005 2.509 1.00 0.44 O ATOM 693 CB ARG A 44 -3.439 -2.965 -0.402 1.00 0.61 C ATOM 694 CG ARG A 44 -3.970 -1.690 -1.078 1.00 0.34 C ATOM 695 CD ARG A 44 -4.088 -1.833 -2.599 1.00 0.39 C ATOM 696 NE ARG A 44 -2.846 -2.373 -3.188 1.00 1.26 N ATOM 697 CZ ARG A 44 -1.997 -1.736 -3.999 1.00 2.90 C ATOM 698 NH1 ARG A 44 -2.302 -0.556 -4.521 1.00 3.85 N ATOM 699 NH2 ARG A 44 -0.827 -2.270 -4.326 1.00 3.86 N ATOM 0 H ARG A 44 -1.447 -4.370 1.311 1.00 0.36 H new ATOM 0 HA ARG A 44 -2.257 -1.615 0.777 1.00 0.39 H new ATOM 0 HB2 ARG A 44 -2.865 -3.543 -1.126 1.00 0.61 H new ATOM 0 HB3 ARG A 44 -4.280 -3.586 -0.093 1.00 0.61 H new ATOM 0 HG2 ARG A 44 -4.948 -1.444 -0.663 1.00 0.34 H new ATOM 0 HG3 ARG A 44 -3.306 -0.857 -0.846 1.00 0.34 H new ATOM 0 HD2 ARG A 44 -4.923 -2.491 -2.840 1.00 0.39 H new ATOM 0 HD3 ARG A 44 -4.310 -0.862 -3.041 1.00 0.39 H new ATOM 0 HE ARG A 44 -2.611 -3.337 -2.950 1.00 1.26 H new ATOM 0 HH11 ARG A 44 -3.198 -0.119 -4.305 1.00 3.85 H new ATOM 0 HH12 ARG A 44 -1.640 -0.085 -5.138 1.00 3.85 H new ATOM 0 HH21 ARG A 44 -0.562 -3.183 -3.957 1.00 3.86 H new ATOM 0 HH22 ARG A 44 -0.193 -1.767 -4.947 1.00 3.86 H new ATOM 713 N PHE A 45 -3.687 -1.763 2.772 1.00 0.28 N ATOM 714 CA PHE A 45 -4.333 -1.710 4.072 1.00 0.28 C ATOM 715 C PHE A 45 -5.404 -0.637 4.023 1.00 0.27 C ATOM 716 O PHE A 45 -5.212 0.406 3.397 1.00 0.25 O ATOM 717 CB PHE A 45 -3.292 -1.380 5.141 1.00 0.29 C ATOM 718 CG PHE A 45 -2.152 -2.372 5.196 1.00 0.34 C ATOM 719 CD1 PHE A 45 -2.269 -3.527 5.986 1.00 0.49 C ATOM 720 CD2 PHE A 45 -1.017 -2.191 4.385 1.00 0.33 C ATOM 721 CE1 PHE A 45 -1.207 -4.443 6.049 1.00 0.58 C ATOM 722 CE2 PHE A 45 0.053 -3.096 4.455 1.00 0.43 C ATOM 723 CZ PHE A 45 -0.032 -4.207 5.312 1.00 0.56 C ATOM 0 H PHE A 45 -3.524 -0.835 2.382 1.00 0.28 H new ATOM 0 HA PHE A 45 -4.787 -2.670 4.318 1.00 0.28 H new ATOM 0 HB2 PHE A 45 -2.889 -0.385 4.950 1.00 0.29 H new ATOM 0 HB3 PHE A 45 -3.781 -1.345 6.115 1.00 0.29 H new ATOM 0 HD1 PHE A 45 -3.175 -3.710 6.545 1.00 0.49 H new ATOM 0 HD2 PHE A 45 -0.969 -1.352 3.706 1.00 0.33 H new ATOM 0 HE1 PHE A 45 -1.292 -5.328 6.662 1.00 0.58 H new ATOM 0 HE2 PHE A 45 0.937 -2.940 3.854 1.00 0.43 H new ATOM 0 HZ PHE A 45 0.807 -4.881 5.405 1.00 0.56 H new ATOM 733 N LYS A 46 -6.525 -0.900 4.693 1.00 0.35 N ATOM 734 CA LYS A 46 -7.610 0.058 4.818 1.00 0.38 C ATOM 735 C LYS A 46 -7.270 1.148 5.840 1.00 0.35 C ATOM 736 O LYS A 46 -7.892 2.207 5.823 1.00 0.43 O ATOM 737 CB LYS A 46 -8.915 -0.692 5.124 1.00 0.46 C ATOM 738 CG LYS A 46 -8.915 -1.416 6.481 1.00 2.53 C ATOM 739 CD LYS A 46 -9.850 -2.633 6.535 1.00 3.38 C ATOM 740 CE LYS A 46 -11.333 -2.309 6.297 1.00 3.66 C ATOM 741 NZ LYS A 46 -11.662 -2.125 4.868 1.00 3.51 N ATOM 0 H LYS A 46 -6.702 -1.787 5.164 1.00 0.35 H new ATOM 0 HA LYS A 46 -7.754 0.585 3.875 1.00 0.38 H new ATOM 0 HB2 LYS A 46 -9.743 0.016 5.101 1.00 0.46 H new ATOM 0 HB3 LYS A 46 -9.097 -1.421 4.334 1.00 0.46 H new ATOM 0 HG2 LYS A 46 -7.900 -1.740 6.709 1.00 2.53 H new ATOM 0 HG3 LYS A 46 -9.207 -0.710 7.259 1.00 2.53 H new ATOM 0 HD2 LYS A 46 -9.525 -3.358 5.789 1.00 3.38 H new ATOM 0 HD3 LYS A 46 -9.747 -3.111 7.509 1.00 3.38 H new ATOM 0 HE2 LYS A 46 -11.945 -3.114 6.704 1.00 3.66 H new ATOM 0 HE3 LYS A 46 -11.593 -1.403 6.844 1.00 3.66 H new ATOM 0 HZ1 LYS A 46 -12.653 -2.395 4.702 1.00 3.51 H new ATOM 0 HZ2 LYS A 46 -11.526 -1.128 4.606 1.00 3.51 H new ATOM 0 HZ3 LYS A 46 -11.039 -2.723 4.289 1.00 3.51 H new ATOM 755 N THR A 47 -6.287 0.900 6.714 1.00 0.29 N ATOM 756 CA THR A 47 -5.875 1.848 7.744 1.00 0.28 C ATOM 757 C THR A 47 -4.352 1.893 7.879 1.00 0.27 C ATOM 758 O THR A 47 -3.660 0.897 7.659 1.00 0.37 O ATOM 759 CB THR A 47 -6.542 1.510 9.084 1.00 0.37 C ATOM 760 OG1 THR A 47 -6.321 0.153 9.391 1.00 0.58 O ATOM 761 CG2 THR A 47 -8.049 1.775 9.088 1.00 0.68 C ATOM 0 H THR A 47 -5.755 0.030 6.723 1.00 0.29 H new ATOM 0 HA THR A 47 -6.205 2.842 7.442 1.00 0.28 H new ATOM 0 HB THR A 47 -6.091 2.163 9.832 1.00 0.37 H new ATOM 0 HG1 THR A 47 -6.746 -0.062 10.248 1.00 0.58 H new ATOM 0 HG21 THR A 47 -8.461 1.516 10.063 1.00 0.68 H new ATOM 0 HG22 THR A 47 -8.233 2.830 8.884 1.00 0.68 H new ATOM 0 HG23 THR A 47 -8.527 1.168 8.319 1.00 0.68 H new ATOM 769 N ILE A 48 -3.836 3.061 8.279 1.00 0.25 N ATOM 770 CA ILE A 48 -2.435 3.245 8.627 1.00 0.25 C ATOM 771 C ILE A 48 -2.045 2.294 9.747 1.00 0.27 C ATOM 772 O ILE A 48 -0.923 1.814 9.749 1.00 0.33 O ATOM 773 CB ILE A 48 -2.169 4.711 9.032 1.00 0.31 C ATOM 774 CG1 ILE A 48 -0.675 5.070 9.007 1.00 0.52 C ATOM 775 CG2 ILE A 48 -2.687 5.010 10.445 1.00 0.34 C ATOM 776 CD1 ILE A 48 -0.164 5.334 7.594 1.00 1.26 C ATOM 0 H ILE A 48 -4.392 3.911 8.369 1.00 0.25 H new ATOM 0 HA ILE A 48 -1.822 3.018 7.755 1.00 0.25 H new ATOM 0 HB ILE A 48 -2.701 5.310 8.293 1.00 0.31 H new ATOM 0 HG12 ILE A 48 -0.506 5.954 9.623 1.00 0.52 H new ATOM 0 HG13 ILE A 48 -0.101 4.257 9.452 1.00 0.52 H new ATOM 0 HG21 ILE A 48 -2.482 6.051 10.695 1.00 0.34 H new ATOM 0 HG22 ILE A 48 -3.762 4.832 10.484 1.00 0.34 H new ATOM 0 HG23 ILE A 48 -2.186 4.359 11.162 1.00 0.34 H new ATOM 0 HD11 ILE A 48 0.896 5.583 7.631 1.00 1.26 H new ATOM 0 HD12 ILE A 48 -0.306 4.442 6.983 1.00 1.26 H new ATOM 0 HD13 ILE A 48 -0.717 6.165 7.156 1.00 1.26 H new ATOM 788 N GLU A 49 -2.936 2.043 10.710 1.00 0.28 N ATOM 789 CA GLU A 49 -2.606 1.230 11.867 1.00 0.34 C ATOM 790 C GLU A 49 -2.396 -0.219 11.447 1.00 0.35 C ATOM 791 O GLU A 49 -1.476 -0.868 11.935 1.00 0.37 O ATOM 792 CB GLU A 49 -3.685 1.394 12.947 1.00 0.40 C ATOM 793 CG GLU A 49 -5.031 0.802 12.514 1.00 2.10 C ATOM 794 CD GLU A 49 -6.207 1.524 13.152 1.00 3.14 C ATOM 795 OE1 GLU A 49 -6.236 1.570 14.398 1.00 3.69 O ATOM 796 OE2 GLU A 49 -7.031 2.033 12.362 1.00 4.13 O ATOM 0 H GLU A 49 -3.893 2.396 10.704 1.00 0.28 H new ATOM 0 HA GLU A 49 -1.667 1.568 12.305 1.00 0.34 H new ATOM 0 HB2 GLU A 49 -3.355 0.908 13.865 1.00 0.40 H new ATOM 0 HB3 GLU A 49 -3.812 2.453 13.174 1.00 0.40 H new ATOM 0 HG2 GLU A 49 -5.118 0.857 11.429 1.00 2.10 H new ATOM 0 HG3 GLU A 49 -5.065 -0.254 12.783 1.00 2.10 H new ATOM 803 N GLU A 50 -3.213 -0.723 10.521 1.00 0.34 N ATOM 804 CA GLU A 50 -3.097 -2.100 10.071 1.00 0.35 C ATOM 805 C GLU A 50 -1.741 -2.269 9.364 1.00 0.29 C ATOM 806 O GLU A 50 -0.996 -3.211 9.647 1.00 0.35 O ATOM 807 CB GLU A 50 -4.332 -2.421 9.223 1.00 0.49 C ATOM 808 CG GLU A 50 -4.678 -3.905 9.078 1.00 1.13 C ATOM 809 CD GLU A 50 -5.997 -4.040 8.319 1.00 1.99 C ATOM 810 OE1 GLU A 50 -6.077 -3.463 7.208 1.00 3.20 O ATOM 811 OE2 GLU A 50 -6.916 -4.676 8.880 1.00 2.90 O ATOM 0 H GLU A 50 -3.960 -0.194 10.071 1.00 0.34 H new ATOM 0 HA GLU A 50 -3.092 -2.826 10.884 1.00 0.35 H new ATOM 0 HB2 GLU A 50 -5.190 -1.909 9.658 1.00 0.49 H new ATOM 0 HB3 GLU A 50 -4.183 -2.004 8.227 1.00 0.49 H new ATOM 0 HG2 GLU A 50 -3.883 -4.426 8.545 1.00 1.13 H new ATOM 0 HG3 GLU A 50 -4.761 -4.369 10.061 1.00 1.13 H new ATOM 818 N CYS A 51 -1.367 -1.302 8.513 1.00 0.23 N ATOM 819 CA CYS A 51 -0.021 -1.278 7.943 1.00 0.24 C ATOM 820 C CYS A 51 1.038 -1.202 9.036 1.00 0.27 C ATOM 821 O CYS A 51 1.953 -2.028 9.071 1.00 0.31 O ATOM 822 CB CYS A 51 0.162 -0.140 6.933 1.00 0.21 C ATOM 823 SG CYS A 51 1.862 0.069 6.374 1.00 0.31 S ATOM 0 H CYS A 51 -1.972 -0.538 8.210 1.00 0.23 H new ATOM 0 HA CYS A 51 0.107 -2.215 7.402 1.00 0.24 H new ATOM 0 HB2 CYS A 51 -0.474 -0.328 6.068 1.00 0.21 H new ATOM 0 HB3 CYS A 51 -0.180 0.792 7.384 1.00 0.21 H new ATOM 828 N ARG A 52 0.920 -0.208 9.923 1.00 0.27 N ATOM 829 CA ARG A 52 1.879 0.031 10.991 1.00 0.36 C ATOM 830 C ARG A 52 2.157 -1.276 11.714 1.00 0.34 C ATOM 831 O ARG A 52 3.301 -1.698 11.813 1.00 0.40 O ATOM 832 CB ARG A 52 1.337 1.092 11.965 1.00 0.51 C ATOM 833 CG ARG A 52 2.397 1.561 12.970 1.00 0.75 C ATOM 834 CD ARG A 52 3.168 2.771 12.424 1.00 1.10 C ATOM 835 NE ARG A 52 2.433 4.025 12.670 1.00 0.93 N ATOM 836 CZ ARG A 52 2.414 4.682 13.843 1.00 1.72 C ATOM 837 NH1 ARG A 52 3.085 4.188 14.891 1.00 2.18 N ATOM 838 NH2 ARG A 52 1.726 5.823 13.968 1.00 2.64 N ATOM 0 H ARG A 52 0.146 0.456 9.914 1.00 0.27 H new ATOM 0 HA ARG A 52 2.811 0.408 10.569 1.00 0.36 H new ATOM 0 HB2 ARG A 52 0.973 1.949 11.398 1.00 0.51 H new ATOM 0 HB3 ARG A 52 0.484 0.682 12.506 1.00 0.51 H new ATOM 0 HG2 ARG A 52 1.919 1.824 13.913 1.00 0.75 H new ATOM 0 HG3 ARG A 52 3.091 0.747 13.180 1.00 0.75 H new ATOM 0 HD2 ARG A 52 4.150 2.823 12.895 1.00 1.10 H new ATOM 0 HD3 ARG A 52 3.334 2.647 11.354 1.00 1.10 H new ATOM 0 HE ARG A 52 1.901 4.422 11.896 1.00 0.93 H new ATOM 0 HH11 ARG A 52 3.608 3.317 14.797 1.00 2.18 H new ATOM 0 HH12 ARG A 52 3.074 4.683 15.783 1.00 2.18 H new ATOM 0 HH21 ARG A 52 1.212 6.199 13.171 1.00 2.64 H new ATOM 0 HH22 ARG A 52 1.715 6.317 14.860 1.00 2.64 H new ATOM 852 N ARG A 53 1.098 -1.927 12.179 1.00 0.37 N ATOM 853 CA ARG A 53 1.216 -3.096 13.029 1.00 0.50 C ATOM 854 C ARG A 53 1.746 -4.296 12.240 1.00 0.48 C ATOM 855 O ARG A 53 2.411 -5.163 12.800 1.00 0.59 O ATOM 856 CB ARG A 53 -0.143 -3.378 13.683 1.00 0.68 C ATOM 857 CG ARG A 53 0.001 -3.674 15.173 1.00 1.72 C ATOM 858 CD ARG A 53 0.772 -4.972 15.431 1.00 2.72 C ATOM 859 NE ARG A 53 0.299 -5.601 16.667 1.00 3.22 N ATOM 860 CZ ARG A 53 0.423 -5.068 17.891 1.00 4.09 C ATOM 861 NH1 ARG A 53 1.264 -4.051 18.117 1.00 4.97 N ATOM 862 NH2 ARG A 53 -0.329 -5.562 18.883 1.00 4.78 N ATOM 0 H ARG A 53 0.136 -1.657 11.975 1.00 0.37 H new ATOM 0 HA ARG A 53 1.943 -2.907 13.819 1.00 0.50 H new ATOM 0 HB2 ARG A 53 -0.800 -2.519 13.544 1.00 0.68 H new ATOM 0 HB3 ARG A 53 -0.617 -4.225 13.187 1.00 0.68 H new ATOM 0 HG2 ARG A 53 0.515 -2.845 15.659 1.00 1.72 H new ATOM 0 HG3 ARG A 53 -0.988 -3.744 15.625 1.00 1.72 H new ATOM 0 HD2 ARG A 53 0.640 -5.655 14.592 1.00 2.72 H new ATOM 0 HD3 ARG A 53 1.839 -4.762 15.506 1.00 2.72 H new ATOM 0 HE ARG A 53 -0.158 -6.510 16.591 1.00 3.22 H new ATOM 0 HH11 ARG A 53 1.822 -3.671 17.352 1.00 4.97 H new ATOM 0 HH12 ARG A 53 1.347 -3.656 19.054 1.00 4.97 H new ATOM 0 HH21 ARG A 53 -0.978 -6.327 18.699 1.00 4.78 H new ATOM 0 HH22 ARG A 53 -0.253 -5.173 19.823 1.00 4.78 H new ATOM 876 N THR A 54 1.450 -4.367 10.939 1.00 0.39 N ATOM 877 CA THR A 54 2.019 -5.404 10.095 1.00 0.45 C ATOM 878 C THR A 54 3.532 -5.224 9.983 1.00 0.46 C ATOM 879 O THR A 54 4.284 -6.194 10.108 1.00 0.52 O ATOM 880 CB THR A 54 1.363 -5.390 8.707 1.00 0.50 C ATOM 881 OG1 THR A 54 -0.010 -5.673 8.834 1.00 0.51 O ATOM 882 CG2 THR A 54 1.982 -6.441 7.782 1.00 0.64 C ATOM 0 H THR A 54 0.824 -3.722 10.457 1.00 0.39 H new ATOM 0 HA THR A 54 1.821 -6.373 10.552 1.00 0.45 H new ATOM 0 HB THR A 54 1.522 -4.401 8.277 1.00 0.50 H new ATOM 0 HG1 THR A 54 -0.485 -4.866 9.125 1.00 0.51 H new ATOM 0 HG21 THR A 54 1.493 -6.402 6.809 1.00 0.64 H new ATOM 0 HG22 THR A 54 3.046 -6.238 7.662 1.00 0.64 H new ATOM 0 HG23 THR A 54 1.848 -7.432 8.216 1.00 0.64 H new ATOM 890 N CYS A 55 3.973 -4.011 9.629 1.00 0.43 N ATOM 891 CA CYS A 55 5.336 -3.839 9.129 1.00 0.42 C ATOM 892 C CYS A 55 6.298 -3.232 10.148 1.00 0.58 C ATOM 893 O CYS A 55 7.457 -3.643 10.232 1.00 0.79 O ATOM 894 CB CYS A 55 5.349 -3.141 7.778 1.00 0.37 C ATOM 895 SG CYS A 55 6.890 -3.507 6.890 1.00 1.45 S ATOM 0 H CYS A 55 3.420 -3.156 9.678 1.00 0.43 H new ATOM 0 HA CYS A 55 5.734 -4.840 8.965 1.00 0.42 H new ATOM 0 HB2 CYS A 55 4.494 -3.467 7.185 1.00 0.37 H new ATOM 0 HB3 CYS A 55 5.249 -2.065 7.917 1.00 0.37 H new ATOM 900 N VAL A 56 5.788 -2.281 10.926 1.00 0.54 N ATOM 901 CA VAL A 56 6.385 -1.735 12.145 1.00 0.56 C ATOM 902 C VAL A 56 5.815 -2.557 13.327 1.00 0.57 C ATOM 903 O VAL A 56 5.281 -3.645 13.111 1.00 0.64 O ATOM 904 CB VAL A 56 6.102 -0.207 12.202 1.00 0.54 C ATOM 905 CG1 VAL A 56 7.044 0.589 13.126 1.00 0.67 C ATOM 906 CG2 VAL A 56 6.231 0.437 10.810 1.00 0.55 C ATOM 0 H VAL A 56 4.892 -1.843 10.710 1.00 0.54 H new ATOM 0 HA VAL A 56 7.471 -1.824 12.183 1.00 0.56 H new ATOM 0 HB VAL A 56 5.088 -0.152 12.597 1.00 0.54 H new ATOM 0 HG11 VAL A 56 6.771 1.644 13.102 1.00 0.67 H new ATOM 0 HG12 VAL A 56 6.955 0.214 14.146 1.00 0.67 H new ATOM 0 HG13 VAL A 56 8.073 0.472 12.785 1.00 0.67 H new ATOM 0 HG21 VAL A 56 6.027 1.505 10.883 1.00 0.55 H new ATOM 0 HG22 VAL A 56 7.242 0.285 10.431 1.00 0.55 H new ATOM 0 HG23 VAL A 56 5.515 -0.023 10.129 1.00 0.55 H new ATOM 916 N GLY A 57 5.959 -2.089 14.570 1.00 0.69 N ATOM 917 CA GLY A 57 5.339 -2.690 15.749 1.00 0.86 C ATOM 918 C GLY A 57 3.897 -2.208 15.938 1.00 2.44 C ATOM 919 O GLY A 57 3.604 -1.081 15.534 1.00 3.54 O ATOM 0 H GLY A 57 6.521 -1.266 14.787 1.00 0.69 H new ATOM 0 HA2 GLY A 57 5.350 -3.776 15.653 1.00 0.86 H new ATOM 0 HA3 GLY A 57 5.925 -2.442 16.634 1.00 0.86 H new