USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -170:sc= 0 (180deg=-0.0876) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 28:sc= 0.144 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -2.08! C(o=-2.1!,f=-6.7!) USER MOD Single : A 11 TYR OH : rot 30:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 16 MET CE :methyl 155:sc= -0.234 (180deg=-1.04) USER MOD Single : A 18 THR OG1 : rot 61:sc= 0.676 USER MOD Single : A 20 GLN : amide:sc= -0.953 K(o=-0.95,f=0) USER MOD Single : A 22 HIS : no HE2:sc= -2.24 K(o=-2.2,f=-1.2) USER MOD Single : A 24 MET CE :methyl 163:sc= -0.107 (180deg=-0.671) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.064 1.343 8.628 1.00 3.20 N ATOM 2 CA SER A 1 13.456 -0.042 8.962 1.00 2.99 C ATOM 3 C SER A 1 12.734 -1.029 8.047 1.00 2.52 C ATOM 4 O SER A 1 13.323 -2.000 7.565 1.00 3.05 O ATOM 5 CB SER A 1 13.118 -0.324 10.425 1.00 3.55 C ATOM 6 OG SER A 1 13.559 0.740 11.253 1.00 4.03 O ATOM 0 H1 SER A 1 13.681 2.010 9.134 1.00 3.20 H new ATOM 0 H2 SER A 1 13.159 1.493 7.603 1.00 3.20 H new ATOM 0 H3 SER A 1 12.076 1.502 8.911 1.00 3.20 H new ATOM 0 HA SER A 1 14.529 -0.161 8.814 1.00 2.99 H new ATOM 0 HB2 SER A 1 12.042 -0.457 10.536 1.00 3.55 H new ATOM 0 HB3 SER A 1 13.588 -1.256 10.740 1.00 3.55 H new ATOM 0 HG SER A 1 13.333 0.544 12.186 1.00 4.03 H new ATOM 14 N SER A 2 11.457 -0.773 7.802 1.00 2.12 N ATOM 15 CA SER A 2 10.661 -1.604 6.919 1.00 2.22 C ATOM 16 C SER A 2 9.819 -0.722 6.000 1.00 1.61 C ATOM 17 O SER A 2 9.519 0.424 6.334 1.00 1.98 O ATOM 18 CB SER A 2 9.767 -2.533 7.745 1.00 3.08 C ATOM 19 OG SER A 2 10.532 -3.283 8.679 1.00 3.68 O ATOM 0 H SER A 2 10.949 0.012 8.208 1.00 2.12 H new ATOM 0 HA SER A 2 11.321 -2.216 6.304 1.00 2.22 H new ATOM 0 HB2 SER A 2 9.017 -1.945 8.274 1.00 3.08 H new ATOM 0 HB3 SER A 2 9.231 -3.211 7.081 1.00 3.08 H new ATOM 0 HG SER A 2 9.938 -3.867 9.195 1.00 3.68 H new ATOM 25 N ASP A 3 9.458 -1.251 4.841 1.00 1.03 N ATOM 26 CA ASP A 3 8.674 -0.502 3.869 1.00 0.69 C ATOM 27 C ASP A 3 7.190 -0.826 4.014 1.00 0.55 C ATOM 28 O ASP A 3 6.790 -1.541 4.936 1.00 0.78 O ATOM 29 CB ASP A 3 9.161 -0.794 2.442 1.00 1.09 C ATOM 30 CG ASP A 3 8.938 -2.231 1.997 1.00 1.57 C ATOM 31 OD1 ASP A 3 9.055 -3.156 2.833 1.00 2.06 O ATOM 32 OD2 ASP A 3 8.684 -2.444 0.795 1.00 2.14 O ATOM 0 H ASP A 3 9.696 -2.199 4.549 1.00 1.03 H new ATOM 0 HA ASP A 3 8.810 0.562 4.062 1.00 0.69 H new ATOM 0 HB2 ASP A 3 8.648 -0.126 1.750 1.00 1.09 H new ATOM 0 HB3 ASP A 3 10.225 -0.565 2.378 1.00 1.09 H new ATOM 37 N PHE A 4 6.378 -0.300 3.109 1.00 0.35 N ATOM 38 CA PHE A 4 4.932 -0.460 3.190 1.00 0.29 C ATOM 39 C PHE A 4 4.454 -1.559 2.251 1.00 0.35 C ATOM 40 O PHE A 4 5.048 -1.783 1.200 1.00 0.74 O ATOM 41 CB PHE A 4 4.237 0.854 2.836 1.00 0.38 C ATOM 42 CG PHE A 4 4.606 2.006 3.733 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.023 2.142 4.983 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.541 2.945 3.329 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.363 3.197 5.810 1.00 0.63 C ATOM 46 CE2 PHE A 4 5.886 4.000 4.152 1.00 0.49 C ATOM 47 CZ PHE A 4 5.274 4.138 5.387 1.00 0.54 C ATOM 0 H PHE A 4 6.697 0.243 2.307 1.00 0.35 H new ATOM 0 HA PHE A 4 4.679 -0.740 4.213 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.482 1.116 1.807 1.00 0.38 H new ATOM 0 HB3 PHE A 4 3.158 0.705 2.879 1.00 0.38 H new ATOM 0 HD1 PHE A 4 3.295 1.416 5.315 1.00 0.56 H new ATOM 0 HD2 PHE A 4 6.006 2.851 2.359 1.00 0.44 H new ATOM 0 HE1 PHE A 4 3.913 3.283 6.788 1.00 0.63 H new ATOM 0 HE2 PHE A 4 6.630 4.715 3.833 1.00 0.49 H new ATOM 0 HZ PHE A 4 5.511 4.983 6.017 1.00 0.54 H new ATOM 57 N CYS A 5 3.384 -2.241 2.630 1.00 0.27 N ATOM 58 CA CYS A 5 2.815 -3.284 1.791 1.00 0.27 C ATOM 59 C CYS A 5 1.294 -3.288 1.904 1.00 0.23 C ATOM 60 O CYS A 5 0.740 -3.002 2.966 1.00 0.29 O ATOM 61 CB CYS A 5 3.375 -4.654 2.187 1.00 0.35 C ATOM 62 SG CYS A 5 2.896 -6.001 1.076 1.00 1.48 S ATOM 0 H CYS A 5 2.893 -2.091 3.511 1.00 0.27 H new ATOM 0 HA CYS A 5 3.089 -3.079 0.756 1.00 0.27 H new ATOM 0 HB2 CYS A 5 4.463 -4.594 2.219 1.00 0.35 H new ATOM 0 HB3 CYS A 5 3.039 -4.893 3.196 1.00 0.35 H new ATOM 0 HG CYS A 5 2.686 -5.526 -0.116 1.00 1.48 H new ATOM 68 N CYS A 6 0.621 -3.591 0.801 1.00 0.22 N ATOM 69 CA CYS A 6 -0.831 -3.708 0.802 1.00 0.22 C ATOM 70 C CYS A 6 -1.229 -5.033 1.438 1.00 0.21 C ATOM 71 O CYS A 6 -0.907 -6.093 0.909 1.00 0.22 O ATOM 72 CB CYS A 6 -1.377 -3.617 -0.625 1.00 0.23 C ATOM 73 SG CYS A 6 -3.179 -3.766 -0.750 1.00 0.26 S ATOM 0 H CYS A 6 1.058 -3.760 -0.105 1.00 0.22 H new ATOM 0 HA CYS A 6 -1.256 -2.888 1.381 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -1.073 -2.664 -1.057 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.917 -4.401 -1.227 1.00 0.23 H new ATOM 78 N PRO A 7 -1.946 -4.988 2.571 1.00 0.28 N ATOM 79 CA PRO A 7 -2.244 -6.181 3.379 1.00 0.33 C ATOM 80 C PRO A 7 -3.096 -7.210 2.640 1.00 0.33 C ATOM 81 O PRO A 7 -3.040 -8.403 2.935 1.00 0.56 O ATOM 82 CB PRO A 7 -3.011 -5.620 4.585 1.00 0.46 C ATOM 83 CG PRO A 7 -2.705 -4.162 4.598 1.00 0.54 C ATOM 84 CD PRO A 7 -2.529 -3.774 3.163 1.00 0.39 C ATOM 0 HA PRO A 7 -1.332 -6.717 3.643 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -4.082 -5.797 4.487 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -2.692 -6.098 5.511 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -3.514 -3.596 5.061 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -1.802 -3.956 5.173 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -3.478 -3.510 2.695 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.870 -2.913 3.054 1.00 0.39 H new ATOM 92 N LYS A 8 -3.872 -6.747 1.670 1.00 0.34 N ATOM 93 CA LYS A 8 -4.770 -7.626 0.930 1.00 0.39 C ATOM 94 C LYS A 8 -4.191 -7.983 -0.435 1.00 0.34 C ATOM 95 O LYS A 8 -4.869 -8.578 -1.268 1.00 0.49 O ATOM 96 CB LYS A 8 -6.136 -6.962 0.759 1.00 0.58 C ATOM 97 CG LYS A 8 -6.775 -6.541 2.071 1.00 0.77 C ATOM 98 CD LYS A 8 -8.180 -5.995 1.866 1.00 1.12 C ATOM 99 CE LYS A 8 -9.130 -7.060 1.334 1.00 1.47 C ATOM 100 NZ LYS A 8 -10.519 -6.545 1.182 1.00 1.51 N ATOM 0 H LYS A 8 -3.899 -5.770 1.377 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.887 -8.546 1.502 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -6.027 -6.086 0.120 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.804 -7.652 0.244 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.812 -7.395 2.748 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -6.156 -5.782 2.549 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -8.561 -5.608 2.811 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -8.146 -5.158 1.169 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -8.769 -7.418 0.370 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -9.132 -7.914 2.011 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -11.132 -7.302 0.818 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -10.874 -6.226 2.106 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -10.522 -5.746 0.516 1.00 1.51 H new ATOM 114 N CYS A 9 -2.936 -7.616 -0.655 1.00 0.26 N ATOM 115 CA CYS A 9 -2.259 -7.895 -1.918 1.00 0.33 C ATOM 116 C CYS A 9 -0.801 -8.250 -1.659 1.00 0.38 C ATOM 117 O CYS A 9 -0.384 -8.393 -0.511 1.00 0.41 O ATOM 118 CB CYS A 9 -2.311 -6.674 -2.847 1.00 0.38 C ATOM 119 SG CYS A 9 -3.984 -6.146 -3.339 1.00 0.40 S ATOM 0 H CYS A 9 -2.362 -7.122 0.028 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.770 -8.731 -2.395 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.815 -5.839 -2.352 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -1.738 -6.897 -3.747 1.00 0.38 H new ATOM 124 N GLN A 10 -0.038 -8.407 -2.725 1.00 0.49 N ATOM 125 CA GLN A 10 1.406 -8.497 -2.620 1.00 0.57 C ATOM 126 C GLN A 10 2.029 -7.349 -3.397 1.00 0.59 C ATOM 127 O GLN A 10 2.302 -7.458 -4.593 1.00 1.12 O ATOM 128 CB GLN A 10 1.928 -9.852 -3.114 1.00 0.69 C ATOM 129 CG GLN A 10 1.654 -11.002 -2.151 1.00 1.25 C ATOM 130 CD GLN A 10 2.406 -10.863 -0.834 1.00 2.06 C ATOM 131 OE1 GLN A 10 2.702 -9.757 -0.382 1.00 2.89 O ATOM 132 NE2 GLN A 10 2.710 -11.984 -0.200 1.00 2.55 N ATOM 0 H GLN A 10 -0.397 -8.475 -3.677 1.00 0.49 H new ATOM 0 HA GLN A 10 1.690 -8.421 -1.570 1.00 0.57 H new ATOM 0 HB2 GLN A 10 1.470 -10.079 -4.077 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.002 -9.778 -3.282 1.00 0.69 H new ATOM 0 HG2 GLN A 10 0.584 -11.053 -1.949 1.00 1.25 H new ATOM 0 HG3 GLN A 10 1.934 -11.942 -2.626 1.00 1.25 H new ATOM 0 HE21 GLN A 10 2.450 -12.884 -0.603 1.00 2.55 H new ATOM 0 HE22 GLN A 10 3.204 -11.948 0.691 1.00 2.55 H new ATOM 141 N TYR A 11 2.191 -6.230 -2.713 1.00 0.33 N ATOM 142 CA TYR A 11 2.699 -5.013 -3.321 1.00 0.30 C ATOM 143 C TYR A 11 3.379 -4.169 -2.260 1.00 0.26 C ATOM 144 O TYR A 11 2.750 -3.772 -1.279 1.00 0.28 O ATOM 145 CB TYR A 11 1.558 -4.228 -3.975 1.00 0.33 C ATOM 146 CG TYR A 11 1.985 -2.911 -4.581 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.475 -2.848 -5.879 1.00 0.45 C ATOM 148 CD2 TYR A 11 1.897 -1.731 -3.855 1.00 0.34 C ATOM 149 CE1 TYR A 11 2.862 -1.646 -6.435 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.281 -0.526 -4.402 1.00 0.40 C ATOM 151 CZ TYR A 11 2.765 -0.487 -5.694 1.00 0.48 C ATOM 152 OH TYR A 11 3.158 0.713 -6.244 1.00 0.56 O ATOM 0 H TYR A 11 1.974 -6.140 -1.720 1.00 0.33 H new ATOM 0 HA TYR A 11 3.422 -5.271 -4.094 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.106 -4.844 -4.752 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.786 -4.039 -3.229 1.00 0.33 H new ATOM 0 HD1 TYR A 11 2.554 -3.754 -6.462 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.521 -1.758 -2.843 1.00 0.34 H new ATOM 0 HE1 TYR A 11 3.239 -1.613 -7.446 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.204 0.383 -3.823 1.00 0.40 H new ATOM 0 HH TYR A 11 3.020 0.689 -7.214 1.00 0.56 H new ATOM 162 N GLN A 12 4.655 -3.898 -2.465 1.00 0.27 N ATOM 163 CA GLN A 12 5.462 -3.211 -1.475 1.00 0.28 C ATOM 164 C GLN A 12 5.930 -1.858 -2.000 1.00 0.28 C ATOM 165 O GLN A 12 6.678 -1.779 -2.977 1.00 0.39 O ATOM 166 CB GLN A 12 6.653 -4.087 -1.091 1.00 0.38 C ATOM 167 CG GLN A 12 6.242 -5.378 -0.401 1.00 1.20 C ATOM 168 CD GLN A 12 7.385 -6.359 -0.235 1.00 1.43 C ATOM 169 OE1 GLN A 12 8.550 -5.970 -0.136 1.00 1.92 O ATOM 170 NE2 GLN A 12 7.063 -7.641 -0.198 1.00 1.97 N ATOM 0 H GLN A 12 5.158 -4.146 -3.317 1.00 0.27 H new ATOM 0 HA GLN A 12 4.856 -3.028 -0.588 1.00 0.28 H new ATOM 0 HB2 GLN A 12 7.225 -4.327 -1.987 1.00 0.38 H new ATOM 0 HB3 GLN A 12 7.314 -3.524 -0.432 1.00 0.38 H new ATOM 0 HG2 GLN A 12 5.829 -5.142 0.580 1.00 1.20 H new ATOM 0 HG3 GLN A 12 5.446 -5.852 -0.976 1.00 1.20 H new ATOM 0 HE21 GLN A 12 6.087 -7.924 -0.283 1.00 1.97 H new ATOM 0 HE22 GLN A 12 7.791 -8.347 -0.084 1.00 1.97 H new ATOM 179 N ALA A 13 5.491 -0.800 -1.337 1.00 0.25 N ATOM 180 CA ALA A 13 5.789 0.560 -1.762 1.00 0.27 C ATOM 181 C ALA A 13 6.764 1.226 -0.796 1.00 0.27 C ATOM 182 O ALA A 13 6.697 1.008 0.415 1.00 0.30 O ATOM 183 CB ALA A 13 4.505 1.373 -1.869 1.00 0.30 C ATOM 0 H ALA A 13 4.921 -0.858 -0.493 1.00 0.25 H new ATOM 0 HA ALA A 13 6.258 0.519 -2.745 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.742 2.388 -2.188 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.841 0.910 -2.599 1.00 0.30 H new ATOM 0 HB3 ALA A 13 4.012 1.404 -0.897 1.00 0.30 H new ATOM 189 N PRO A 14 7.692 2.038 -1.323 1.00 0.33 N ATOM 190 CA PRO A 14 8.679 2.745 -0.502 1.00 0.36 C ATOM 191 C PRO A 14 8.069 3.910 0.276 1.00 0.30 C ATOM 192 O PRO A 14 8.518 4.237 1.375 1.00 0.49 O ATOM 193 CB PRO A 14 9.690 3.256 -1.528 1.00 0.52 C ATOM 194 CG PRO A 14 8.920 3.388 -2.796 1.00 0.57 C ATOM 195 CD PRO A 14 7.868 2.312 -2.763 1.00 0.47 C ATOM 0 HA PRO A 14 9.113 2.097 0.260 1.00 0.36 H new ATOM 0 HB2 PRO A 14 10.113 4.213 -1.222 1.00 0.52 H new ATOM 0 HB3 PRO A 14 10.522 2.561 -1.642 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.465 4.375 -2.874 1.00 0.57 H new ATOM 0 HG3 PRO A 14 9.572 3.269 -3.661 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.938 2.647 -3.223 1.00 0.47 H new ATOM 0 HD3 PRO A 14 8.189 1.422 -3.304 1.00 0.47 H new ATOM 203 N ASP A 15 7.040 4.528 -0.294 1.00 0.31 N ATOM 204 CA ASP A 15 6.388 5.663 0.338 1.00 0.33 C ATOM 205 C ASP A 15 4.934 5.335 0.644 1.00 0.25 C ATOM 206 O ASP A 15 4.398 4.335 0.160 1.00 0.29 O ATOM 207 CB ASP A 15 6.484 6.922 -0.538 1.00 0.51 C ATOM 208 CG ASP A 15 5.789 6.775 -1.878 1.00 1.09 C ATOM 209 OD1 ASP A 15 4.542 6.823 -1.917 1.00 1.18 O ATOM 210 OD2 ASP A 15 6.479 6.593 -2.897 1.00 1.93 O ATOM 0 H ASP A 15 6.641 4.260 -1.194 1.00 0.31 H new ATOM 0 HA ASP A 15 6.906 5.869 1.275 1.00 0.33 H new ATOM 0 HB2 ASP A 15 6.048 7.764 -0.001 1.00 0.51 H new ATOM 0 HB3 ASP A 15 7.534 7.160 -0.706 1.00 0.51 H new ATOM 215 N MET A 16 4.300 6.185 1.438 1.00 0.30 N ATOM 216 CA MET A 16 2.946 5.932 1.915 1.00 0.34 C ATOM 217 C MET A 16 1.912 6.395 0.894 1.00 0.31 C ATOM 218 O MET A 16 0.817 5.841 0.812 1.00 0.31 O ATOM 219 CB MET A 16 2.720 6.652 3.248 1.00 0.52 C ATOM 220 CG MET A 16 1.369 6.362 3.888 1.00 1.06 C ATOM 221 SD MET A 16 1.054 7.380 5.344 1.00 1.40 S ATOM 222 CE MET A 16 1.073 9.018 4.619 1.00 2.26 C ATOM 0 H MET A 16 4.704 7.062 1.768 1.00 0.30 H new ATOM 0 HA MET A 16 2.829 4.858 2.058 1.00 0.34 H new ATOM 0 HB2 MET A 16 3.509 6.364 3.943 1.00 0.52 H new ATOM 0 HB3 MET A 16 2.812 7.726 3.089 1.00 0.52 H new ATOM 0 HG2 MET A 16 0.581 6.531 3.154 1.00 1.06 H new ATOM 0 HG3 MET A 16 1.323 5.310 4.169 1.00 1.06 H new ATOM 0 HE1 MET A 16 0.482 9.696 5.235 1.00 2.26 H new ATOM 0 HE2 MET A 16 2.100 9.380 4.564 1.00 2.26 H new ATOM 0 HE3 MET A 16 0.648 8.977 3.616 1.00 2.26 H new ATOM 232 N ASP A 17 2.268 7.403 0.108 1.00 0.35 N ATOM 233 CA ASP A 17 1.343 7.983 -0.864 1.00 0.42 C ATOM 234 C ASP A 17 0.992 6.969 -1.941 1.00 0.31 C ATOM 235 O ASP A 17 -0.180 6.768 -2.264 1.00 0.27 O ATOM 236 CB ASP A 17 1.938 9.239 -1.506 1.00 0.60 C ATOM 237 CG ASP A 17 2.128 10.364 -0.512 1.00 1.31 C ATOM 238 OD1 ASP A 17 1.181 11.158 -0.319 1.00 1.58 O ATOM 239 OD2 ASP A 17 3.223 10.455 0.086 1.00 2.14 O ATOM 0 H ASP A 17 3.191 7.838 0.123 1.00 0.35 H new ATOM 0 HA ASP A 17 0.434 8.263 -0.332 1.00 0.42 H new ATOM 0 HB2 ASP A 17 2.899 8.992 -1.958 1.00 0.60 H new ATOM 0 HB3 ASP A 17 1.285 9.576 -2.311 1.00 0.60 H new ATOM 244 N THR A 18 2.015 6.322 -2.480 1.00 0.34 N ATOM 245 CA THR A 18 1.835 5.301 -3.495 1.00 0.34 C ATOM 246 C THR A 18 1.022 4.135 -2.938 1.00 0.24 C ATOM 247 O THR A 18 0.156 3.582 -3.620 1.00 0.26 O ATOM 248 CB THR A 18 3.197 4.796 -4.001 1.00 0.43 C ATOM 249 OG1 THR A 18 4.012 5.914 -4.382 1.00 0.58 O ATOM 250 CG2 THR A 18 3.029 3.863 -5.187 1.00 0.51 C ATOM 0 H THR A 18 2.988 6.491 -2.226 1.00 0.34 H new ATOM 0 HA THR A 18 1.293 5.742 -4.331 1.00 0.34 H new ATOM 0 HB THR A 18 3.678 4.242 -3.195 1.00 0.43 H new ATOM 0 HG1 THR A 18 4.165 6.488 -3.603 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.008 3.522 -5.523 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.427 3.004 -4.891 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.531 4.393 -5.999 1.00 0.51 H new ATOM 258 N LEU A 19 1.289 3.788 -1.683 1.00 0.20 N ATOM 259 CA LEU A 19 0.553 2.730 -1.007 1.00 0.19 C ATOM 260 C LEU A 19 -0.919 3.102 -0.887 1.00 0.18 C ATOM 261 O LEU A 19 -1.798 2.297 -1.174 1.00 0.22 O ATOM 262 CB LEU A 19 1.125 2.490 0.391 1.00 0.26 C ATOM 263 CG LEU A 19 0.453 1.364 1.176 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.907 0.007 0.663 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.727 1.507 2.663 1.00 0.46 C ATOM 0 H LEU A 19 2.012 4.227 -1.113 1.00 0.20 H new ATOM 0 HA LEU A 19 0.650 1.819 -1.598 1.00 0.19 H new ATOM 0 HB2 LEU A 19 2.188 2.265 0.299 1.00 0.26 H new ATOM 0 HB3 LEU A 19 1.043 3.413 0.965 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.624 1.436 1.026 1.00 0.33 H new ATOM 0 HD11 LEU A 19 0.417 -0.781 1.235 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.642 -0.091 -0.390 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.988 -0.082 0.775 1.00 0.43 H new ATOM 0 HD21 LEU A 19 0.239 0.695 3.203 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.802 1.467 2.840 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.337 2.462 3.015 1.00 0.46 H new ATOM 277 N GLN A 20 -1.162 4.337 -0.468 1.00 0.19 N ATOM 278 CA GLN A 20 -2.511 4.853 -0.257 1.00 0.25 C ATOM 279 C GLN A 20 -3.366 4.709 -1.512 1.00 0.23 C ATOM 280 O GLN A 20 -4.521 4.294 -1.442 1.00 0.33 O ATOM 281 CB GLN A 20 -2.427 6.323 0.162 1.00 0.35 C ATOM 282 CG GLN A 20 -3.756 6.946 0.547 1.00 0.94 C ATOM 283 CD GLN A 20 -3.589 8.356 1.080 1.00 1.53 C ATOM 284 OE1 GLN A 20 -4.356 8.811 1.926 1.00 1.95 O ATOM 285 NE2 GLN A 20 -2.578 9.059 0.585 1.00 2.46 N ATOM 0 H GLN A 20 -0.426 5.013 -0.264 1.00 0.19 H new ATOM 0 HA GLN A 20 -2.987 4.270 0.532 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -1.742 6.408 1.006 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -1.995 6.897 -0.658 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -4.414 6.962 -0.322 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.241 6.328 1.303 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -1.964 8.645 -0.116 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -2.415 10.013 0.906 1.00 2.46 H new ATOM 294 N ILE A 21 -2.786 5.039 -2.660 1.00 0.19 N ATOM 295 CA ILE A 21 -3.495 4.932 -3.928 1.00 0.26 C ATOM 296 C ILE A 21 -3.719 3.468 -4.301 1.00 0.26 C ATOM 297 O ILE A 21 -4.753 3.114 -4.867 1.00 0.35 O ATOM 298 CB ILE A 21 -2.735 5.657 -5.061 1.00 0.34 C ATOM 299 CG1 ILE A 21 -2.554 7.131 -4.692 1.00 0.39 C ATOM 300 CG2 ILE A 21 -3.474 5.521 -6.388 1.00 0.46 C ATOM 301 CD1 ILE A 21 -1.886 7.962 -5.767 1.00 0.54 C ATOM 0 H ILE A 21 -1.829 5.382 -2.738 1.00 0.19 H new ATOM 0 HA ILE A 21 -4.464 5.416 -3.803 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.755 5.195 -5.180 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -3.531 7.561 -4.470 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.963 7.195 -3.779 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -2.918 6.040 -7.169 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -3.565 4.466 -6.647 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -4.468 5.959 -6.298 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -1.796 8.993 -5.426 1.00 0.54 H new ATOM 0 HD12 ILE A 21 -0.894 7.560 -5.974 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -2.487 7.932 -6.676 1.00 0.54 H new ATOM 313 N HIS A 22 -2.761 2.617 -3.961 1.00 0.22 N ATOM 314 CA HIS A 22 -2.881 1.194 -4.245 1.00 0.26 C ATOM 315 C HIS A 22 -3.936 0.547 -3.347 1.00 0.33 C ATOM 316 O HIS A 22 -4.775 -0.209 -3.814 1.00 0.44 O ATOM 317 CB HIS A 22 -1.531 0.485 -4.068 1.00 0.24 C ATOM 318 CG HIS A 22 -1.620 -1.006 -4.222 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.413 -1.680 -5.402 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.928 -1.953 -3.303 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.604 -2.987 -5.175 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.919 -3.208 -3.909 1.00 0.29 N ATOM 0 H HIS A 22 -1.897 2.885 -3.491 1.00 0.22 H new ATOM 0 HA HIS A 22 -3.195 1.087 -5.283 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.824 0.877 -4.799 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.132 0.718 -3.081 1.00 0.24 H new ATOM 0 HD1 HIS A 22 -1.158 -1.259 -6.295 1.00 0.25 H new ATOM 0 HD2 HIS A 22 -2.147 -1.764 -2.262 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.513 -3.758 -5.926 1.00 0.27 H new ATOM 330 N VAL A 23 -3.898 0.844 -2.055 1.00 0.32 N ATOM 331 CA VAL A 23 -4.819 0.217 -1.108 1.00 0.46 C ATOM 332 C VAL A 23 -6.231 0.790 -1.268 1.00 0.65 C ATOM 333 O VAL A 23 -7.198 0.270 -0.706 1.00 1.13 O ATOM 334 CB VAL A 23 -4.338 0.382 0.356 1.00 0.47 C ATOM 335 CG1 VAL A 23 -5.186 -0.445 1.312 1.00 1.29 C ATOM 336 CG2 VAL A 23 -2.877 -0.012 0.488 1.00 1.39 C ATOM 0 H VAL A 23 -3.246 1.509 -1.638 1.00 0.32 H new ATOM 0 HA VAL A 23 -4.841 -0.849 -1.334 1.00 0.46 H new ATOM 0 HB VAL A 23 -4.447 1.433 0.622 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -4.824 -0.308 2.331 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -6.225 -0.121 1.250 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -5.117 -1.499 1.041 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -2.559 0.111 1.523 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -2.753 -1.054 0.192 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -2.269 0.623 -0.156 1.00 1.39 H new ATOM 346 N MET A 24 -6.349 1.838 -2.081 1.00 0.48 N ATOM 347 CA MET A 24 -7.639 2.467 -2.355 1.00 0.65 C ATOM 348 C MET A 24 -8.570 1.507 -3.108 1.00 1.32 C ATOM 349 O MET A 24 -9.753 1.790 -3.293 1.00 1.91 O ATOM 350 CB MET A 24 -7.432 3.751 -3.160 1.00 1.04 C ATOM 351 CG MET A 24 -8.660 4.648 -3.222 1.00 1.54 C ATOM 352 SD MET A 24 -9.209 5.204 -1.594 1.00 2.71 S ATOM 353 CE MET A 24 -7.737 6.034 -1.001 1.00 3.49 C ATOM 0 H MET A 24 -5.562 2.271 -2.564 1.00 0.48 H new ATOM 0 HA MET A 24 -8.111 2.715 -1.404 1.00 0.65 H new ATOM 0 HB2 MET A 24 -6.606 4.313 -2.723 1.00 1.04 H new ATOM 0 HB3 MET A 24 -7.136 3.487 -4.175 1.00 1.04 H new ATOM 0 HG2 MET A 24 -8.438 5.517 -3.841 1.00 1.54 H new ATOM 0 HG3 MET A 24 -9.473 4.109 -3.709 1.00 1.54 H new ATOM 0 HE1 MET A 24 -7.996 6.680 -0.162 1.00 3.49 H new ATOM 0 HE2 MET A 24 -7.007 5.293 -0.676 1.00 3.49 H new ATOM 0 HE3 MET A 24 -7.310 6.636 -1.803 1.00 3.49 H new ATOM 363 N GLU A 25 -8.019 0.371 -3.543 1.00 1.85 N ATOM 364 CA GLU A 25 -8.809 -0.705 -4.145 1.00 2.72 C ATOM 365 C GLU A 25 -9.939 -1.137 -3.221 1.00 2.38 C ATOM 366 O GLU A 25 -11.027 -1.500 -3.669 1.00 2.55 O ATOM 367 CB GLU A 25 -7.928 -1.926 -4.415 1.00 3.68 C ATOM 368 CG GLU A 25 -6.765 -1.670 -5.348 1.00 4.58 C ATOM 369 CD GLU A 25 -5.814 -2.849 -5.408 1.00 5.59 C ATOM 370 OE1 GLU A 25 -5.166 -3.152 -4.378 1.00 6.15 O ATOM 371 OE2 GLU A 25 -5.720 -3.485 -6.478 1.00 6.05 O ATOM 0 H GLU A 25 -7.020 0.172 -3.488 1.00 1.85 H new ATOM 0 HA GLU A 25 -9.222 -0.320 -5.077 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -7.540 -2.295 -3.465 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -8.547 -2.718 -4.836 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -7.143 -1.458 -6.348 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -6.223 -0.784 -5.017 1.00 4.58 H new ATOM 378 N PHE A 26 -9.675 -1.079 -1.925 1.00 2.32 N ATOM 379 CA PHE A 26 -10.540 -1.713 -0.948 1.00 2.24 C ATOM 380 C PHE A 26 -11.318 -0.691 -0.139 1.00 2.26 C ATOM 381 O PHE A 26 -11.324 -0.716 1.092 1.00 2.69 O ATOM 382 CB PHE A 26 -9.699 -2.617 -0.052 1.00 2.52 C ATOM 383 CG PHE A 26 -8.773 -3.478 -0.857 1.00 3.20 C ATOM 384 CD1 PHE A 26 -9.275 -4.283 -1.868 1.00 3.89 C ATOM 385 CD2 PHE A 26 -7.407 -3.458 -0.637 1.00 3.49 C ATOM 386 CE1 PHE A 26 -8.434 -5.053 -2.641 1.00 4.68 C ATOM 387 CE2 PHE A 26 -6.558 -4.226 -1.410 1.00 4.32 C ATOM 388 CZ PHE A 26 -7.073 -5.025 -2.413 1.00 4.85 C ATOM 0 H PHE A 26 -8.868 -0.599 -1.527 1.00 2.32 H new ATOM 0 HA PHE A 26 -11.282 -2.318 -1.470 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -9.120 -2.007 0.642 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -10.354 -3.248 0.549 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -10.339 -4.307 -2.052 1.00 3.89 H new ATOM 0 HD2 PHE A 26 -7.001 -2.836 0.147 1.00 3.49 H new ATOM 0 HE1 PHE A 26 -8.839 -5.677 -3.424 1.00 4.68 H new ATOM 0 HE2 PHE A 26 -5.493 -4.202 -1.231 1.00 4.32 H new ATOM 0 HZ PHE A 26 -6.411 -5.627 -3.018 1.00 4.85 H new ATOM 398 N ILE A 27 -11.980 0.206 -0.846 1.00 2.48 N ATOM 399 CA ILE A 27 -12.948 1.097 -0.223 1.00 2.87 C ATOM 400 C ILE A 27 -14.325 0.442 -0.242 1.00 3.16 C ATOM 401 O ILE A 27 -15.310 1.001 0.240 1.00 3.68 O ATOM 402 CB ILE A 27 -12.995 2.498 -0.889 1.00 3.42 C ATOM 403 CG1 ILE A 27 -12.728 2.443 -2.400 1.00 3.82 C ATOM 404 CG2 ILE A 27 -11.999 3.429 -0.217 1.00 4.17 C ATOM 405 CD1 ILE A 27 -13.790 1.728 -3.206 1.00 4.59 C ATOM 0 H ILE A 27 -11.867 0.339 -1.851 1.00 2.48 H new ATOM 0 HA ILE A 27 -12.630 1.261 0.807 1.00 2.87 H new ATOM 0 HB ILE A 27 -14.007 2.882 -0.756 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -12.632 3.462 -2.775 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -11.771 1.950 -2.568 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -12.040 4.409 -0.692 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -12.248 3.527 0.840 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -10.994 3.019 -0.316 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -13.516 1.740 -4.261 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -13.873 0.696 -2.864 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -14.747 2.232 -3.075 1.00 4.59 H new ATOM 417 N GLU A 28 -14.366 -0.759 -0.804 1.00 3.31 N ATOM 418 CA GLU A 28 -15.568 -1.571 -0.829 1.00 3.91 C ATOM 419 C GLU A 28 -15.286 -2.918 -0.183 1.00 4.38 C ATOM 420 O GLU A 28 -15.575 -3.075 1.016 1.00 4.80 O ATOM 421 CB GLU A 28 -16.051 -1.780 -2.262 1.00 4.44 C ATOM 422 CG GLU A 28 -16.370 -0.490 -2.994 1.00 5.03 C ATOM 423 CD GLU A 28 -16.796 -0.723 -4.424 1.00 5.66 C ATOM 424 OE1 GLU A 28 -15.913 -0.908 -5.286 1.00 5.91 O ATOM 425 OE2 GLU A 28 -18.015 -0.733 -4.694 1.00 6.15 O ATOM 426 OXT GLU A 28 -14.739 -3.806 -0.870 1.00 4.74 O ATOM 0 H GLU A 28 -13.562 -1.196 -1.256 1.00 3.31 H new ATOM 0 HA GLU A 28 -16.349 -1.052 -0.273 1.00 3.91 H new ATOM 0 HB2 GLU A 28 -15.287 -2.323 -2.818 1.00 4.44 H new ATOM 0 HB3 GLU A 28 -16.941 -2.409 -2.248 1.00 4.44 H new ATOM 0 HG2 GLU A 28 -17.163 0.037 -2.464 1.00 5.03 H new ATOM 0 HG3 GLU A 28 -15.493 0.157 -2.981 1.00 5.03 H new TER 433 GLU A 28 HETATM 434 ZN ZN A 29 -3.816 -3.738 -2.975 1.00 0.31 ZN