USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 CYS N :NH3+ -145:sc= 1.14 (180deg=0.216) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc= -0.0239 (180deg=-0.223) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -143:sc= 0 (180deg=-0.987) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 140:sc= -0.344! USER MOD Single : A 19 SER OG : rot -116:sc= 1.94 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.713 -0.499 -9.789 1.00 0.00 N ATOM 2 CA CYS A 1 1.829 -0.536 -8.345 1.00 0.00 C ATOM 3 C CYS A 1 2.257 0.829 -7.827 1.00 0.00 C ATOM 4 O CYS A 1 2.494 1.724 -8.638 1.00 0.00 O ATOM 5 CB CYS A 1 2.838 -1.608 -7.944 1.00 0.00 C ATOM 6 SG CYS A 1 4.193 -1.821 -9.126 1.00 0.00 S ATOM 0 H1 CYS A 1 0.929 -1.112 -10.090 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.528 0.477 -10.098 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.599 -0.835 -10.217 1.00 0.00 H new ATOM 0 HA CYS A 1 0.863 -0.783 -7.905 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.256 -1.353 -6.970 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.317 -2.558 -7.829 1.00 0.00 H new ATOM 13 N LYS A 2 2.349 0.964 -6.512 1.00 0.00 N ATOM 14 CA LYS A 2 2.750 2.227 -5.915 1.00 0.00 C ATOM 15 C LYS A 2 3.960 1.996 -5.008 1.00 0.00 C ATOM 16 O LYS A 2 4.061 0.959 -4.354 1.00 0.00 O ATOM 17 CB LYS A 2 1.565 2.883 -5.204 1.00 0.00 C ATOM 18 CG LYS A 2 1.372 4.326 -5.676 1.00 0.00 C ATOM 19 CD LYS A 2 -0.085 4.767 -5.513 1.00 0.00 C ATOM 20 CE LYS A 2 -0.629 5.355 -6.817 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.261 6.783 -6.934 1.00 0.00 N ATOM 0 H LYS A 2 2.153 0.219 -5.843 1.00 0.00 H new ATOM 0 HA LYS A 2 3.060 2.932 -6.687 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.658 2.309 -5.396 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.729 2.868 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.022 4.989 -5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.667 4.413 -6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.695 3.915 -5.212 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.157 5.509 -4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.232 4.800 -7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.713 5.249 -6.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.638 7.167 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.661 7.311 -6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.775 6.876 -6.928 1.00 0.00 H new ATOM 35 N GLY A 3 4.847 2.979 -4.998 1.00 0.00 N ATOM 36 CA GLY A 3 6.047 2.896 -4.183 1.00 0.00 C ATOM 37 C GLY A 3 5.696 2.874 -2.694 1.00 0.00 C ATOM 38 O GLY A 3 4.842 3.635 -2.242 1.00 0.00 O ATOM 0 H GLY A 3 4.759 3.838 -5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.606 1.997 -4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.695 3.746 -4.395 1.00 0.00 H new ATOM 42 N LYS A 4 6.374 1.994 -1.972 1.00 0.00 N ATOM 43 CA LYS A 4 6.145 1.863 -0.543 1.00 0.00 C ATOM 44 C LYS A 4 5.959 3.252 0.069 1.00 0.00 C ATOM 45 O LYS A 4 6.796 4.134 -0.116 1.00 0.00 O ATOM 46 CB LYS A 4 7.267 1.050 0.108 1.00 0.00 C ATOM 47 CG LYS A 4 8.637 1.652 -0.214 1.00 0.00 C ATOM 48 CD LYS A 4 9.117 2.559 0.923 1.00 0.00 C ATOM 49 CE LYS A 4 10.646 2.606 0.976 1.00 0.00 C ATOM 50 NZ LYS A 4 11.185 1.329 1.494 1.00 0.00 N ATOM 0 H LYS A 4 7.082 1.365 -2.350 1.00 0.00 H new ATOM 0 HA LYS A 4 5.228 1.305 -0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.122 1.023 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.226 0.019 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.360 0.853 -0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.579 2.223 -1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.723 3.565 0.782 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.727 2.195 1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.045 2.799 -0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.969 3.429 1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.141 1.484 1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.567 0.972 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.227 0.632 0.723 1.00 0.00 H new ATOM 64 N GLY A 5 4.854 3.405 0.786 1.00 0.00 N ATOM 65 CA GLY A 5 4.547 4.672 1.425 1.00 0.00 C ATOM 66 C GLY A 5 3.502 5.452 0.624 1.00 0.00 C ATOM 67 O GLY A 5 3.219 6.610 0.927 1.00 0.00 O ATOM 0 H GLY A 5 4.161 2.672 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.177 4.494 2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.456 5.266 1.518 1.00 0.00 H new ATOM 71 N ALA A 6 2.958 4.786 -0.384 1.00 0.00 N ATOM 72 CA ALA A 6 1.951 5.402 -1.231 1.00 0.00 C ATOM 73 C ALA A 6 0.559 5.019 -0.723 1.00 0.00 C ATOM 74 O ALA A 6 0.293 3.849 -0.454 1.00 0.00 O ATOM 75 CB ALA A 6 2.178 4.978 -2.683 1.00 0.00 C ATOM 0 H ALA A 6 3.196 3.826 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 6 2.029 6.489 -1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.423 5.440 -3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.169 5.298 -3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.104 3.893 -2.761 1.00 0.00 H new ATOM 81 N LYS A 7 -0.292 6.029 -0.606 1.00 0.00 N ATOM 82 CA LYS A 7 -1.648 5.812 -0.135 1.00 0.00 C ATOM 83 C LYS A 7 -2.318 4.738 -0.996 1.00 0.00 C ATOM 84 O LYS A 7 -2.309 4.827 -2.222 1.00 0.00 O ATOM 85 CB LYS A 7 -2.418 7.133 -0.093 1.00 0.00 C ATOM 86 CG LYS A 7 -3.381 7.170 1.095 1.00 0.00 C ATOM 87 CD LYS A 7 -3.226 8.470 1.887 1.00 0.00 C ATOM 88 CE LYS A 7 -4.160 8.488 3.099 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.341 9.871 3.594 1.00 0.00 N ATOM 0 H LYS A 7 -0.068 6.999 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.640 5.441 0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.717 7.964 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.975 7.263 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.407 7.077 0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.192 6.318 1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.193 8.578 2.218 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.445 9.321 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.126 8.064 2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.749 7.863 3.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.977 9.865 4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.419 10.263 3.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.754 10.458 2.841 1.00 0.00 H new ATOM 103 N CYS A 8 -2.881 3.748 -0.318 1.00 0.00 N ATOM 104 CA CYS A 8 -3.553 2.659 -1.006 1.00 0.00 C ATOM 105 C CYS A 8 -5.052 2.763 -0.721 1.00 0.00 C ATOM 106 O CYS A 8 -5.532 3.804 -0.273 1.00 0.00 O ATOM 107 CB CYS A 8 -2.988 1.297 -0.595 1.00 0.00 C ATOM 108 SG CYS A 8 -3.819 0.522 0.838 1.00 0.00 S ATOM 0 H CYS A 8 -2.885 3.678 0.700 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.381 2.742 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.056 0.620 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.929 1.414 -0.364 1.00 0.00 H new ATOM 113 N SER A 9 -5.751 1.671 -0.991 1.00 0.00 N ATOM 114 CA SER A 9 -7.186 1.627 -0.769 1.00 0.00 C ATOM 115 C SER A 9 -7.489 0.949 0.569 1.00 0.00 C ATOM 116 O SER A 9 -8.309 1.438 1.345 1.00 0.00 O ATOM 117 CB SER A 9 -7.897 0.892 -1.908 1.00 0.00 C ATOM 118 OG SER A 9 -8.287 1.779 -2.954 1.00 0.00 O ATOM 0 H SER A 9 -5.350 0.809 -1.362 1.00 0.00 H new ATOM 0 HA SER A 9 -7.559 2.651 -0.743 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.237 0.124 -2.311 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.778 0.383 -1.517 1.00 0.00 H new ATOM 0 HG SER A 9 -8.736 1.272 -3.663 1.00 0.00 H new ATOM 124 N ARG A 10 -6.811 -0.165 0.798 1.00 0.00 N ATOM 125 CA ARG A 10 -6.996 -0.914 2.029 1.00 0.00 C ATOM 126 C ARG A 10 -6.129 -2.175 2.020 1.00 0.00 C ATOM 127 O ARG A 10 -5.375 -2.421 2.959 1.00 0.00 O ATOM 128 CB ARG A 10 -8.462 -1.313 2.216 1.00 0.00 C ATOM 129 CG ARG A 10 -8.815 -1.422 3.700 1.00 0.00 C ATOM 130 CD ARG A 10 -10.036 -0.564 4.038 1.00 0.00 C ATOM 131 NE ARG A 10 -9.608 0.680 4.716 1.00 0.00 N ATOM 132 CZ ARG A 10 -10.451 1.561 5.271 1.00 0.00 C ATOM 133 NH1 ARG A 10 -11.772 1.341 5.231 1.00 0.00 N ATOM 134 NH2 ARG A 10 -9.973 2.663 5.865 1.00 0.00 N ATOM 0 H ARG A 10 -6.132 -0.568 0.152 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.698 -0.270 2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.107 -0.576 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.649 -2.267 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.016 -2.463 3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.965 -1.105 4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.584 -0.322 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.717 -1.122 4.681 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.609 0.879 4.764 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.136 0.503 4.778 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.414 2.012 5.654 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.967 2.831 5.895 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.615 3.334 6.288 1.00 0.00 H new ATOM 148 N LEU A 11 -6.266 -2.940 0.947 1.00 0.00 N ATOM 149 CA LEU A 11 -5.504 -4.169 0.801 1.00 0.00 C ATOM 150 C LEU A 11 -5.802 -4.790 -0.565 1.00 0.00 C ATOM 151 O LEU A 11 -6.241 -5.936 -0.646 1.00 0.00 O ATOM 152 CB LEU A 11 -5.776 -5.110 1.978 1.00 0.00 C ATOM 153 CG LEU A 11 -4.620 -6.024 2.386 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.448 -6.045 3.906 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.804 -7.431 1.811 1.00 0.00 C ATOM 0 H LEU A 11 -6.894 -2.733 0.170 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.435 -3.960 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.059 -4.508 2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.635 -5.733 1.729 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.700 -5.621 1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.619 -6.702 4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.238 -5.036 4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.363 -6.411 4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.968 -8.061 2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.735 -7.858 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.840 -7.378 0.723 1.00 0.00 H new ATOM 167 N MET A 12 -5.549 -4.007 -1.603 1.00 0.00 N ATOM 168 CA MET A 12 -5.784 -4.466 -2.961 1.00 0.00 C ATOM 169 C MET A 12 -4.465 -4.769 -3.674 1.00 0.00 C ATOM 170 O MET A 12 -4.406 -4.775 -4.902 1.00 0.00 O ATOM 171 CB MET A 12 -6.549 -3.393 -3.737 1.00 0.00 C ATOM 172 CG MET A 12 -7.907 -3.113 -3.092 1.00 0.00 C ATOM 173 SD MET A 12 -9.051 -2.500 -4.318 1.00 0.00 S ATOM 174 CE MET A 12 -10.249 -1.707 -3.256 1.00 0.00 C ATOM 0 H MET A 12 -5.184 -3.057 -1.531 1.00 0.00 H new ATOM 0 HA MET A 12 -6.371 -5.384 -2.918 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.962 -2.475 -3.770 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.692 -3.717 -4.768 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.299 -4.024 -2.640 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.794 -2.383 -2.290 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.249 -1.852 -3.664 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.197 -2.144 -2.259 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.033 -0.640 -3.196 1.00 0.00 H new ATOM 184 N TYR A 13 -3.439 -5.014 -2.872 1.00 0.00 N ATOM 185 CA TYR A 13 -2.124 -5.317 -3.410 1.00 0.00 C ATOM 186 C TYR A 13 -1.833 -4.475 -4.655 1.00 0.00 C ATOM 187 O TYR A 13 -2.048 -4.929 -5.778 1.00 0.00 O ATOM 188 CB TYR A 13 -2.160 -6.794 -3.806 1.00 0.00 C ATOM 189 CG TYR A 13 -2.275 -7.754 -2.619 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.141 -8.150 -1.940 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.513 -8.221 -2.228 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.250 -9.052 -0.822 1.00 0.00 C ATOM 193 CE2 TYR A 13 -3.621 -9.124 -1.110 1.00 0.00 C ATOM 194 CZ TYR A 13 -2.484 -9.495 -0.463 1.00 0.00 C ATOM 195 OH TYR A 13 -2.587 -10.347 0.592 1.00 0.00 O ATOM 0 H TYR A 13 -3.492 -5.009 -1.853 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.350 -5.100 -2.674 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.003 -6.959 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.256 -7.032 -4.366 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.172 -7.784 -2.246 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.400 -7.910 -2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.371 -9.369 -0.281 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.583 -9.498 -0.793 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.528 -10.579 0.734 1.00 0.00 H new ATOM 205 N ASP A 14 -1.351 -3.266 -4.413 1.00 0.00 N ATOM 206 CA ASP A 14 -1.030 -2.357 -5.501 1.00 0.00 C ATOM 207 C ASP A 14 0.316 -1.686 -5.217 1.00 0.00 C ATOM 208 O ASP A 14 0.597 -0.607 -5.736 1.00 0.00 O ATOM 209 CB ASP A 14 -2.087 -1.259 -5.631 1.00 0.00 C ATOM 210 CG ASP A 14 -1.813 0.004 -4.813 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.254 -0.148 -3.704 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.167 1.093 -5.313 1.00 0.00 O ATOM 0 H ASP A 14 -1.175 -2.894 -3.480 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.995 -2.935 -6.425 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.173 -0.981 -6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.052 -1.667 -5.329 1.00 0.00 H new ATOM 217 N CYS A 15 1.112 -2.353 -4.395 1.00 0.00 N ATOM 218 CA CYS A 15 2.422 -1.835 -4.037 1.00 0.00 C ATOM 219 C CYS A 15 3.464 -2.495 -4.943 1.00 0.00 C ATOM 220 O CYS A 15 3.280 -3.629 -5.382 1.00 0.00 O ATOM 221 CB CYS A 15 2.731 -2.056 -2.555 1.00 0.00 C ATOM 222 SG CYS A 15 1.346 -1.686 -1.418 1.00 0.00 S ATOM 0 H CYS A 15 0.875 -3.248 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 15 2.443 -0.756 -4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.032 -3.094 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.584 -1.436 -2.280 1.00 0.00 H new ATOM 227 N CYS A 16 4.535 -1.757 -5.194 1.00 0.00 N ATOM 228 CA CYS A 16 5.606 -2.256 -6.040 1.00 0.00 C ATOM 229 C CYS A 16 6.575 -3.054 -5.165 1.00 0.00 C ATOM 230 O CYS A 16 7.339 -3.876 -5.669 1.00 0.00 O ATOM 231 CB CYS A 16 6.311 -1.123 -6.787 1.00 0.00 C ATOM 232 SG CYS A 16 5.615 -0.740 -8.435 1.00 0.00 S ATOM 0 H CYS A 16 4.684 -0.817 -4.826 1.00 0.00 H new ATOM 0 HA CYS A 16 5.193 -2.907 -6.810 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.272 -0.223 -6.174 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.363 -1.383 -6.904 1.00 0.00 H new ATOM 237 N THR A 17 6.514 -2.783 -3.869 1.00 0.00 N ATOM 238 CA THR A 17 7.377 -3.466 -2.920 1.00 0.00 C ATOM 239 C THR A 17 6.669 -4.694 -2.343 1.00 0.00 C ATOM 240 O THR A 17 7.064 -5.826 -2.615 1.00 0.00 O ATOM 241 CB THR A 17 7.802 -2.452 -1.855 1.00 0.00 C ATOM 242 OG1 THR A 17 6.598 -2.165 -1.148 1.00 0.00 O ATOM 243 CG2 THR A 17 8.211 -1.106 -2.457 1.00 0.00 C ATOM 0 H THR A 17 5.880 -2.100 -3.454 1.00 0.00 H new ATOM 0 HA THR A 17 8.276 -3.847 -3.405 1.00 0.00 H new ATOM 0 HB THR A 17 8.633 -2.859 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.790 -2.097 -0.189 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.503 -0.424 -1.658 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.051 -1.251 -3.136 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.370 -0.683 -3.006 1.00 0.00 H new ATOM 251 N GLY A 18 5.636 -4.427 -1.558 1.00 0.00 N ATOM 252 CA GLY A 18 4.870 -5.495 -0.940 1.00 0.00 C ATOM 253 C GLY A 18 3.369 -5.207 -1.011 1.00 0.00 C ATOM 254 O GLY A 18 2.777 -5.246 -2.088 1.00 0.00 O ATOM 0 H GLY A 18 5.312 -3.486 -1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.087 -6.439 -1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.173 -5.609 0.101 1.00 0.00 H new ATOM 258 N SER A 19 2.798 -4.923 0.150 1.00 0.00 N ATOM 259 CA SER A 19 1.378 -4.627 0.233 1.00 0.00 C ATOM 260 C SER A 19 1.155 -3.357 1.056 1.00 0.00 C ATOM 261 O SER A 19 2.111 -2.730 1.509 1.00 0.00 O ATOM 262 CB SER A 19 0.607 -5.799 0.844 1.00 0.00 C ATOM 263 OG SER A 19 0.657 -6.959 0.018 1.00 0.00 O ATOM 0 H SER A 19 3.293 -4.892 1.041 1.00 0.00 H new ATOM 0 HA SER A 19 1.002 -4.467 -0.777 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.021 -6.034 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.432 -5.508 0.998 1.00 0.00 H new ATOM 0 HG SER A 19 -0.246 -7.177 -0.295 1.00 0.00 H new ATOM 269 N CYS A 20 -0.114 -3.015 1.225 1.00 0.00 N ATOM 270 CA CYS A 20 -0.475 -1.831 1.986 1.00 0.00 C ATOM 271 C CYS A 20 0.012 -2.018 3.425 1.00 0.00 C ATOM 272 O CYS A 20 0.076 -3.140 3.921 1.00 0.00 O ATOM 273 CB CYS A 20 -1.979 -1.556 1.925 1.00 0.00 C ATOM 274 SG CYS A 20 -2.455 0.180 2.255 1.00 0.00 S ATOM 0 H CYS A 20 -0.905 -3.537 0.848 1.00 0.00 H new ATOM 0 HA CYS A 20 0.006 -0.955 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.346 -1.837 0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.481 -2.199 2.647 1.00 0.00 H new ATOM 279 N ARG A 21 0.344 -0.899 4.053 1.00 0.00 N ATOM 280 CA ARG A 21 0.824 -0.925 5.424 1.00 0.00 C ATOM 281 C ARG A 21 0.450 0.374 6.141 1.00 0.00 C ATOM 282 O ARG A 21 1.182 1.360 6.068 1.00 0.00 O ATOM 283 CB ARG A 21 2.342 -1.109 5.473 1.00 0.00 C ATOM 284 CG ARG A 21 2.754 -2.438 4.838 1.00 0.00 C ATOM 285 CD ARG A 21 4.165 -2.838 5.273 1.00 0.00 C ATOM 286 NE ARG A 21 4.215 -4.290 5.560 1.00 0.00 N ATOM 287 CZ ARG A 21 5.311 -4.935 5.978 1.00 0.00 C ATOM 288 NH1 ARG A 21 6.457 -4.264 6.160 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.263 -6.254 6.214 1.00 0.00 N ATOM 0 H ARG A 21 0.290 0.031 3.637 1.00 0.00 H new ATOM 0 HA ARG A 21 0.352 -1.770 5.925 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.829 -0.286 4.950 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.683 -1.075 6.508 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.047 -3.217 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.714 -2.354 3.752 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.880 -2.589 4.489 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.455 -2.274 6.159 1.00 0.00 H new ATOM 0 HE ARG A 21 3.361 -4.833 5.431 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.495 -3.261 5.980 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.291 -4.757 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.392 -6.766 6.075 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.098 -6.746 6.532 1.00 0.00 H new ATOM 303 N SER A 22 -0.687 0.331 6.818 1.00 0.00 N ATOM 304 CA SER A 22 -1.167 1.493 7.549 1.00 0.00 C ATOM 305 C SER A 22 -1.734 2.526 6.574 1.00 0.00 C ATOM 306 O SER A 22 -1.730 3.722 6.861 1.00 0.00 O ATOM 307 CB SER A 22 -0.050 2.114 8.391 1.00 0.00 C ATOM 308 OG SER A 22 -0.440 2.286 9.750 1.00 0.00 O ATOM 0 H SER A 22 -1.290 -0.489 6.877 1.00 0.00 H new ATOM 0 HA SER A 22 -1.958 1.169 8.226 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.835 1.479 8.345 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.229 3.079 7.969 1.00 0.00 H new ATOM 0 HG SER A 22 0.300 2.683 10.255 1.00 0.00 H new ATOM 314 N GLY A 23 -2.208 2.028 5.442 1.00 0.00 N ATOM 315 CA GLY A 23 -2.778 2.893 4.423 1.00 0.00 C ATOM 316 C GLY A 23 -1.718 3.305 3.400 1.00 0.00 C ATOM 317 O GLY A 23 -2.037 3.927 2.387 1.00 0.00 O ATOM 0 H GLY A 23 -2.209 1.035 5.208 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.595 2.377 3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.202 3.781 4.891 1.00 0.00 H new ATOM 321 N LYS A 24 -0.479 2.944 3.699 1.00 0.00 N ATOM 322 CA LYS A 24 0.630 3.268 2.818 1.00 0.00 C ATOM 323 C LYS A 24 1.324 1.976 2.380 1.00 0.00 C ATOM 324 O LYS A 24 1.579 1.097 3.202 1.00 0.00 O ATOM 325 CB LYS A 24 1.568 4.274 3.486 1.00 0.00 C ATOM 326 CG LYS A 24 0.781 5.295 4.311 1.00 0.00 C ATOM 327 CD LYS A 24 1.048 5.113 5.807 1.00 0.00 C ATOM 328 CE LYS A 24 1.340 6.455 6.478 1.00 0.00 C ATOM 329 NZ LYS A 24 2.784 6.582 6.777 1.00 0.00 N ATOM 0 H LYS A 24 -0.218 2.430 4.540 1.00 0.00 H new ATOM 0 HA LYS A 24 0.267 3.757 1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.273 3.747 4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.154 4.790 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.059 6.305 4.008 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.285 5.185 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.184 4.646 6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.893 4.439 5.950 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.024 7.270 5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.763 6.541 7.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.965 7.499 7.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.075 5.815 7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.328 6.521 5.893 1.00 0.00 H new ATOM 343 N CYS A 25 1.607 1.902 1.089 1.00 0.00 N ATOM 344 CA CYS A 25 2.266 0.733 0.532 1.00 0.00 C ATOM 345 C CYS A 25 3.510 0.437 1.373 1.00 0.00 C ATOM 346 O CYS A 25 4.152 1.327 1.927 1.00 0.00 O ATOM 347 CB CYS A 25 2.609 0.926 -0.946 1.00 0.00 C ATOM 348 SG CYS A 25 1.299 0.407 -2.112 1.00 0.00 S ATOM 0 H CYS A 25 1.392 2.633 0.411 1.00 0.00 H new ATOM 0 HA CYS A 25 1.590 -0.121 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.833 1.979 -1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.517 0.367 -1.170 1.00 0.00 H new ATOM 353 N GLY A 26 3.839 -0.854 1.459 1.00 0.00 N ATOM 354 CA GLY A 26 4.991 -1.296 2.219 1.00 0.00 C ATOM 355 C GLY A 26 5.143 -2.808 2.115 1.00 0.00 C ATOM 356 O GLY A 26 4.400 -3.460 1.384 1.00 0.00 O ATOM 357 OXT GLY A 26 6.000 -3.402 2.747 1.00 0.00 O ATOM 0 H GLY A 26 3.318 -1.606 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.891 -0.807 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.879 -1.006 3.264 1.00 0.00 H new TER 361 GLY A 26