USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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+ -152:sc= 0.707 (180deg=0.277) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0182) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= -0.106 (180deg=-0.661) USER MOD Single : A 9 SER OG : rot -140:sc= -1.53! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0186 USER MOD Single : A 22 SER OG : rot 180:sc= -1.18! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.089 -8.916 4.577 1.00 0.00 N ATOM 2 CA CYS A 1 -1.647 -7.782 3.719 1.00 0.00 C ATOM 3 C CYS A 1 -2.466 -7.762 2.430 1.00 0.00 C ATOM 4 O CYS A 1 -3.423 -8.492 2.272 1.00 0.00 O ATOM 5 CB CYS A 1 -0.171 -7.951 3.360 1.00 0.00 C ATOM 6 SG CYS A 1 0.104 -9.614 2.705 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.918 -8.683 5.576 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.104 -9.087 4.431 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.554 -9.771 4.324 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.791 -6.849 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.122 -7.205 2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.449 -7.789 4.241 1.00 0.00 H new ATOM 13 N LYS A 2 -2.079 -6.933 1.505 1.00 0.00 N ATOM 14 CA LYS A 2 -2.802 -6.843 0.211 1.00 0.00 C ATOM 15 C LYS A 2 -1.788 -6.445 -0.862 1.00 0.00 C ATOM 16 O LYS A 2 -1.059 -5.489 -0.706 1.00 0.00 O ATOM 17 CB LYS A 2 -3.897 -5.783 0.319 1.00 0.00 C ATOM 18 CG LYS A 2 -4.664 -5.976 1.631 1.00 0.00 C ATOM 19 CD LYS A 2 -6.000 -5.236 1.561 1.00 0.00 C ATOM 20 CE LYS A 2 -6.851 -5.597 2.781 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.297 -4.925 3.990 1.00 0.00 N ATOM 0 H LYS A 2 -1.280 -6.305 1.593 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.264 -7.796 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.458 -4.786 0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.578 -5.860 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.834 -7.037 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.073 -5.602 2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.830 -4.160 1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.527 -5.503 0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.884 -5.288 2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.860 -6.677 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.913 -5.115 4.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.343 -5.291 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.247 -3.899 3.825 1.00 0.00 H new ATOM 35 N GLY A 3 -1.706 -7.175 -1.936 1.00 0.00 N ATOM 36 CA GLY A 3 -0.713 -6.838 -2.971 1.00 0.00 C ATOM 37 C GLY A 3 -1.080 -5.539 -3.672 1.00 0.00 C ATOM 38 O GLY A 3 -1.503 -4.563 -3.072 1.00 0.00 O ATOM 0 H GLY A 3 -2.287 -7.989 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.274 -6.745 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.654 -7.646 -3.701 1.00 0.00 H new ATOM 42 N LYS A 4 -0.892 -5.532 -4.946 1.00 0.00 N ATOM 43 CA LYS A 4 -1.176 -4.321 -5.751 1.00 0.00 C ATOM 44 C LYS A 4 -2.678 -4.102 -5.884 1.00 0.00 C ATOM 45 O LYS A 4 -3.458 -5.033 -5.914 1.00 0.00 O ATOM 46 CB LYS A 4 -0.561 -4.476 -7.143 1.00 0.00 C ATOM 47 CG LYS A 4 -0.073 -3.114 -7.637 1.00 0.00 C ATOM 48 CD LYS A 4 1.453 -3.122 -7.727 1.00 0.00 C ATOM 49 CE LYS A 4 1.883 -2.795 -9.158 1.00 0.00 C ATOM 50 NZ LYS A 4 3.212 -3.409 -9.430 1.00 0.00 N ATOM 0 H LYS A 4 -0.546 -6.329 -5.481 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.740 -3.459 -5.246 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.269 -5.182 -7.109 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.298 -4.883 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.504 -2.893 -8.613 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.404 -2.329 -6.957 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.872 -2.392 -7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.840 -4.098 -7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.145 -3.172 -9.866 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.934 -1.715 -9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.505 -3.187 -10.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.913 -3.029 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.148 -4.441 -9.315 1.00 0.00 H new ATOM 64 N GLY A 5 -3.084 -2.868 -5.979 1.00 0.00 N ATOM 65 CA GLY A 5 -4.533 -2.569 -6.128 1.00 0.00 C ATOM 66 C GLY A 5 -5.169 -2.375 -4.754 1.00 0.00 C ATOM 67 O GLY A 5 -6.249 -1.831 -4.637 1.00 0.00 O ATOM 0 H GLY A 5 -2.473 -2.052 -5.960 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.667 -1.671 -6.730 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.029 -3.384 -6.656 1.00 0.00 H new ATOM 71 N ALA A 6 -4.520 -2.811 -3.708 1.00 0.00 N ATOM 72 CA ALA A 6 -5.119 -2.632 -2.357 1.00 0.00 C ATOM 73 C ALA A 6 -4.814 -1.224 -1.845 1.00 0.00 C ATOM 74 O ALA A 6 -3.706 -0.738 -1.959 1.00 0.00 O ATOM 75 CB ALA A 6 -4.535 -3.661 -1.395 1.00 0.00 C ATOM 0 H ALA A 6 -3.613 -3.277 -3.730 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.198 -2.770 -2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.976 -3.527 -0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.756 -4.665 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.455 -3.528 -1.331 1.00 0.00 H new ATOM 81 N LYS A 7 -5.786 -0.562 -1.280 1.00 0.00 N ATOM 82 CA LYS A 7 -5.543 0.813 -0.760 1.00 0.00 C ATOM 83 C LYS A 7 -4.664 0.730 0.487 1.00 0.00 C ATOM 84 O LYS A 7 -4.858 -0.119 1.334 1.00 0.00 O ATOM 85 CB LYS A 7 -6.877 1.476 -0.404 1.00 0.00 C ATOM 86 CG LYS A 7 -7.493 2.101 -1.657 1.00 0.00 C ATOM 87 CD LYS A 7 -8.813 2.787 -1.293 1.00 0.00 C ATOM 88 CE LYS A 7 -9.785 1.754 -0.720 1.00 0.00 C ATOM 89 NZ LYS A 7 -9.999 0.668 -1.718 1.00 0.00 N ATOM 0 H LYS A 7 -6.736 -0.913 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.042 1.407 -1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.559 0.739 0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.722 2.241 0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.803 2.825 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.666 1.333 -2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.635 3.578 -0.564 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.245 3.258 -2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.387 1.339 0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.735 2.229 -0.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.994 0.367 -1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.765 1.019 -2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.388 -0.141 -1.487 1.00 0.00 H new ATOM 103 N CYS A 8 -3.697 1.598 0.611 1.00 0.00 N ATOM 104 CA CYS A 8 -2.813 1.549 1.813 1.00 0.00 C ATOM 105 C CYS A 8 -2.294 2.947 2.145 1.00 0.00 C ATOM 106 O CYS A 8 -2.527 3.899 1.427 1.00 0.00 O ATOM 107 CB CYS A 8 -1.626 0.622 1.538 1.00 0.00 C ATOM 108 SG CYS A 8 -0.621 1.302 0.194 1.00 0.00 S ATOM 0 H CYS A 8 -3.481 2.334 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.389 1.172 2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.021 0.513 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.983 -0.373 1.271 1.00 0.00 H new ATOM 113 N SER A 9 -1.583 3.072 3.235 1.00 0.00 N ATOM 114 CA SER A 9 -1.037 4.401 3.625 1.00 0.00 C ATOM 115 C SER A 9 0.487 4.376 3.494 1.00 0.00 C ATOM 116 O SER A 9 1.149 3.490 3.996 1.00 0.00 O ATOM 117 CB SER A 9 -1.415 4.707 5.075 1.00 0.00 C ATOM 118 OG SER A 9 -1.735 3.494 5.741 1.00 0.00 O ATOM 0 H SER A 9 -1.358 2.308 3.872 1.00 0.00 H new ATOM 0 HA SER A 9 -1.452 5.170 2.973 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.589 5.206 5.581 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.266 5.388 5.106 1.00 0.00 H new ATOM 0 HG SER A 9 -2.505 3.637 6.329 1.00 0.00 H new ATOM 124 N ARG A 10 1.045 5.339 2.816 1.00 0.00 N ATOM 125 CA ARG A 10 2.525 5.378 2.637 1.00 0.00 C ATOM 126 C ARG A 10 3.228 4.989 3.940 1.00 0.00 C ATOM 127 O ARG A 10 4.181 4.235 3.937 1.00 0.00 O ATOM 128 CB ARG A 10 2.946 6.795 2.244 1.00 0.00 C ATOM 129 CG ARG A 10 2.053 7.814 2.961 1.00 0.00 C ATOM 130 CD ARG A 10 2.920 8.909 3.588 1.00 0.00 C ATOM 131 NE ARG A 10 2.173 10.199 3.572 1.00 0.00 N ATOM 132 CZ ARG A 10 2.262 11.022 4.582 1.00 0.00 C ATOM 133 NH1 ARG A 10 2.107 10.582 5.802 1.00 0.00 N ATOM 134 NH2 ARG A 10 2.504 12.286 4.372 1.00 0.00 N ATOM 0 H ARG A 10 0.537 6.106 2.375 1.00 0.00 H new ATOM 0 HA ARG A 10 2.807 4.672 1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.990 6.962 2.509 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.866 6.923 1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.348 8.254 2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.464 7.317 3.732 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.182 8.640 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.854 9.010 3.036 1.00 0.00 H new ATOM 0 HE ARG A 10 1.591 10.440 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.916 9.594 5.967 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.177 11.227 6.589 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.624 12.631 3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.574 12.930 5.160 1.00 0.00 H new ATOM 148 N LEU A 11 2.777 5.500 5.052 1.00 0.00 N ATOM 149 CA LEU A 11 3.436 5.162 6.344 1.00 0.00 C ATOM 150 C LEU A 11 2.912 3.822 6.862 1.00 0.00 C ATOM 151 O LEU A 11 3.672 2.964 7.265 1.00 0.00 O ATOM 152 CB LEU A 11 3.139 6.258 7.368 1.00 0.00 C ATOM 153 CG LEU A 11 4.447 6.720 8.011 1.00 0.00 C ATOM 154 CD1 LEU A 11 4.908 8.022 7.355 1.00 0.00 C ATOM 155 CD2 LEU A 11 4.226 6.952 9.507 1.00 0.00 C ATOM 0 H LEU A 11 1.982 6.136 5.122 1.00 0.00 H new ATOM 0 HA LEU A 11 4.512 5.088 6.189 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.642 7.099 6.884 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.458 5.883 8.132 1.00 0.00 H new ATOM 0 HG LEU A 11 5.210 5.954 7.871 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.840 8.350 7.814 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.067 7.856 6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.146 8.789 7.493 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.158 7.281 9.966 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.462 7.717 9.648 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.900 6.023 9.975 1.00 0.00 H new ATOM 167 N MET A 12 1.621 3.633 6.859 1.00 0.00 N ATOM 168 CA MET A 12 1.060 2.345 7.355 1.00 0.00 C ATOM 169 C MET A 12 0.717 1.446 6.167 1.00 0.00 C ATOM 170 O MET A 12 -0.359 0.887 6.090 1.00 0.00 O ATOM 171 CB MET A 12 -0.207 2.615 8.172 1.00 0.00 C ATOM 172 CG MET A 12 0.178 3.089 9.573 1.00 0.00 C ATOM 173 SD MET A 12 -1.158 4.101 10.256 1.00 0.00 S ATOM 174 CE MET A 12 -0.140 5.502 10.777 1.00 0.00 C ATOM 0 H MET A 12 0.932 4.312 6.536 1.00 0.00 H new ATOM 0 HA MET A 12 1.798 1.850 7.986 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.817 3.370 7.677 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.810 1.709 8.236 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.366 2.232 10.220 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.102 3.666 9.532 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.773 6.262 11.235 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.602 5.164 11.500 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.366 5.926 9.910 1.00 0.00 H new ATOM 184 N TYR A 13 1.622 1.301 5.237 1.00 0.00 N ATOM 185 CA TYR A 13 1.337 0.436 4.059 1.00 0.00 C ATOM 186 C TYR A 13 1.101 -0.999 4.528 1.00 0.00 C ATOM 187 O TYR A 13 1.811 -1.511 5.371 1.00 0.00 O ATOM 188 CB TYR A 13 2.521 0.479 3.088 1.00 0.00 C ATOM 189 CG TYR A 13 3.639 -0.405 3.593 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.507 0.062 4.586 1.00 0.00 C ATOM 191 CD2 TYR A 13 3.807 -1.692 3.065 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.543 -0.756 5.052 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.843 -2.509 3.530 1.00 0.00 C ATOM 194 CZ TYR A 13 5.711 -2.041 4.524 1.00 0.00 C ATOM 195 OH TYR A 13 6.734 -2.848 4.982 1.00 0.00 O ATOM 0 H TYR A 13 2.542 1.742 5.242 1.00 0.00 H new ATOM 0 HA TYR A 13 0.445 0.799 3.548 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.203 0.148 2.100 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.877 1.504 2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.378 1.054 4.993 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.137 -2.053 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.213 -0.395 5.819 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.973 -3.501 3.122 1.00 0.00 H new ATOM 0 HH TYR A 13 6.708 -3.707 4.512 1.00 0.00 H new ATOM 205 N ASP A 14 0.114 -1.653 3.988 1.00 0.00 N ATOM 206 CA ASP A 14 -0.160 -3.054 4.402 1.00 0.00 C ATOM 207 C ASP A 14 -0.005 -3.976 3.193 1.00 0.00 C ATOM 208 O ASP A 14 -0.655 -4.996 3.095 1.00 0.00 O ATOM 209 CB ASP A 14 -1.589 -3.157 4.941 1.00 0.00 C ATOM 210 CG ASP A 14 -1.608 -4.075 6.165 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.428 -3.571 7.261 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.803 -5.265 5.984 1.00 0.00 O ATOM 0 H ASP A 14 -0.515 -1.278 3.278 1.00 0.00 H new ATOM 0 HA ASP A 14 0.543 -3.349 5.181 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.960 -2.168 5.209 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.253 -3.548 4.170 1.00 0.00 H new ATOM 217 N CYS A 15 0.848 -3.624 2.269 1.00 0.00 N ATOM 218 CA CYS A 15 1.035 -4.479 1.068 1.00 0.00 C ATOM 219 C CYS A 15 2.213 -5.433 1.297 1.00 0.00 C ATOM 220 O CYS A 15 3.292 -5.020 1.672 1.00 0.00 O ATOM 221 CB CYS A 15 1.327 -3.593 -0.148 1.00 0.00 C ATOM 222 SG CYS A 15 0.391 -2.042 -0.033 1.00 0.00 S ATOM 0 H CYS A 15 1.422 -2.781 2.296 1.00 0.00 H new ATOM 0 HA CYS A 15 0.128 -5.057 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.394 -3.379 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.060 -4.120 -1.064 1.00 0.00 H new ATOM 227 N CYS A 16 2.014 -6.704 1.072 1.00 0.00 N ATOM 228 CA CYS A 16 3.123 -7.680 1.276 1.00 0.00 C ATOM 229 C CYS A 16 4.238 -7.408 0.266 1.00 0.00 C ATOM 230 O CYS A 16 5.401 -7.348 0.613 1.00 0.00 O ATOM 231 CB CYS A 16 2.602 -9.100 1.077 1.00 0.00 C ATOM 232 SG CYS A 16 2.114 -9.797 2.676 1.00 0.00 S ATOM 0 H CYS A 16 1.132 -7.108 0.756 1.00 0.00 H new ATOM 0 HA CYS A 16 3.511 -7.573 2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.751 -9.094 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.372 -9.720 0.618 1.00 0.00 H new ATOM 237 N THR A 17 3.894 -7.247 -0.981 1.00 0.00 N ATOM 238 CA THR A 17 4.939 -6.981 -2.009 1.00 0.00 C ATOM 239 C THR A 17 4.425 -5.942 -3.006 1.00 0.00 C ATOM 240 O THR A 17 3.558 -6.215 -3.813 1.00 0.00 O ATOM 241 CB THR A 17 5.269 -8.279 -2.750 1.00 0.00 C ATOM 242 OG1 THR A 17 5.875 -7.971 -3.997 1.00 0.00 O ATOM 243 CG2 THR A 17 3.984 -9.074 -2.988 1.00 0.00 C ATOM 0 H THR A 17 2.937 -7.288 -1.332 1.00 0.00 H new ATOM 0 HA THR A 17 5.837 -6.602 -1.521 1.00 0.00 H new ATOM 0 HB THR A 17 5.956 -8.875 -2.149 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.088 -8.802 -4.471 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.220 -9.998 -3.516 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.520 -9.311 -2.030 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.294 -8.480 -3.588 1.00 0.00 H new ATOM 251 N GLY A 18 4.954 -4.750 -2.957 1.00 0.00 N ATOM 252 CA GLY A 18 4.495 -3.695 -3.904 1.00 0.00 C ATOM 253 C GLY A 18 4.899 -2.321 -3.373 1.00 0.00 C ATOM 254 O GLY A 18 6.021 -2.109 -2.956 1.00 0.00 O ATOM 0 H GLY A 18 5.682 -4.462 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.934 -3.859 -4.888 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.413 -3.746 -4.025 1.00 0.00 H new ATOM 258 N SER A 19 3.996 -1.382 -3.389 1.00 0.00 N ATOM 259 CA SER A 19 4.327 -0.019 -2.891 1.00 0.00 C ATOM 260 C SER A 19 3.137 0.555 -2.128 1.00 0.00 C ATOM 261 O SER A 19 2.257 -0.158 -1.688 1.00 0.00 O ATOM 262 CB SER A 19 4.654 0.888 -4.078 1.00 0.00 C ATOM 263 OG SER A 19 5.501 0.190 -4.982 1.00 0.00 O ATOM 0 H SER A 19 3.041 -1.500 -3.726 1.00 0.00 H new ATOM 0 HA SER A 19 5.188 -0.077 -2.225 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.737 1.192 -4.582 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.144 1.798 -3.731 1.00 0.00 H new ATOM 0 HG SER A 19 5.712 0.768 -5.745 1.00 0.00 H new ATOM 269 N CYS A 20 3.110 1.844 -1.977 1.00 0.00 N ATOM 270 CA CYS A 20 1.989 2.500 -1.255 1.00 0.00 C ATOM 271 C CYS A 20 1.968 3.967 -1.669 1.00 0.00 C ATOM 272 O CYS A 20 2.669 4.788 -1.110 1.00 0.00 O ATOM 273 CB CYS A 20 2.207 2.394 0.253 1.00 0.00 C ATOM 274 SG CYS A 20 0.625 2.606 1.109 1.00 0.00 S ATOM 0 H CYS A 20 3.826 2.481 -2.327 1.00 0.00 H new ATOM 0 HA CYS A 20 1.043 2.017 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.640 1.425 0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.916 3.154 0.583 1.00 0.00 H new ATOM 279 N ARG A 21 1.202 4.305 -2.664 1.00 0.00 N ATOM 280 CA ARG A 21 1.184 5.717 -3.125 1.00 0.00 C ATOM 281 C ARG A 21 -0.185 6.048 -3.713 1.00 0.00 C ATOM 282 O ARG A 21 -0.839 5.208 -4.298 1.00 0.00 O ATOM 283 CB ARG A 21 2.273 5.888 -4.184 1.00 0.00 C ATOM 284 CG ARG A 21 2.234 7.310 -4.744 1.00 0.00 C ATOM 285 CD ARG A 21 3.655 7.870 -4.811 1.00 0.00 C ATOM 286 NE ARG A 21 3.746 8.867 -5.914 1.00 0.00 N ATOM 287 CZ ARG A 21 4.557 9.885 -5.808 1.00 0.00 C ATOM 288 NH1 ARG A 21 5.716 9.735 -5.227 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.209 11.050 -6.281 1.00 0.00 N ATOM 0 H ARG A 21 0.591 3.669 -3.176 1.00 0.00 H new ATOM 0 HA ARG A 21 1.371 6.393 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.251 5.686 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.127 5.167 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.785 7.309 -5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.611 7.944 -4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.918 8.337 -3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.368 7.062 -4.977 1.00 0.00 H new ATOM 0 HE ARG A 21 3.175 8.755 -6.752 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.987 8.824 -4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.351 10.529 -5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.303 11.166 -6.734 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.843 11.844 -6.198 1.00 0.00 H new ATOM 303 N SER A 22 -0.632 7.262 -3.552 1.00 0.00 N ATOM 304 CA SER A 22 -1.968 7.635 -4.088 1.00 0.00 C ATOM 305 C SER A 22 -3.035 6.857 -3.316 1.00 0.00 C ATOM 306 O SER A 22 -4.180 6.784 -3.716 1.00 0.00 O ATOM 307 CB SER A 22 -2.045 7.283 -5.574 1.00 0.00 C ATOM 308 OG SER A 22 -0.731 7.081 -6.079 1.00 0.00 O ATOM 0 H SER A 22 -0.130 8.010 -3.073 1.00 0.00 H new ATOM 0 HA SER A 22 -2.131 8.707 -3.972 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.643 6.383 -5.716 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.539 8.084 -6.124 1.00 0.00 H new ATOM 0 HG SER A 22 -0.778 6.854 -7.031 1.00 0.00 H new ATOM 314 N GLY A 23 -2.662 6.274 -2.207 1.00 0.00 N ATOM 315 CA GLY A 23 -3.643 5.499 -1.399 1.00 0.00 C ATOM 316 C GLY A 23 -3.797 4.094 -1.983 1.00 0.00 C ATOM 317 O GLY A 23 -4.775 3.420 -1.740 1.00 0.00 O ATOM 0 H GLY A 23 -1.716 6.303 -1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.308 5.438 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.607 6.008 -1.393 1.00 0.00 H new ATOM 321 N LYS A 24 -2.841 3.645 -2.755 1.00 0.00 N ATOM 322 CA LYS A 24 -2.944 2.287 -3.355 1.00 0.00 C ATOM 323 C LYS A 24 -1.674 1.495 -3.048 1.00 0.00 C ATOM 324 O LYS A 24 -0.677 2.046 -2.633 1.00 0.00 O ATOM 325 CB LYS A 24 -3.102 2.421 -4.869 1.00 0.00 C ATOM 326 CG LYS A 24 -4.493 2.968 -5.195 1.00 0.00 C ATOM 327 CD LYS A 24 -4.916 2.490 -6.586 1.00 0.00 C ATOM 328 CE LYS A 24 -5.645 3.618 -7.318 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.669 4.398 -8.132 1.00 0.00 N ATOM 0 H LYS A 24 -1.995 4.162 -2.994 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.806 1.766 -2.937 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.336 3.087 -5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.961 1.451 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.212 2.631 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.484 4.057 -5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.041 2.179 -7.156 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.566 1.619 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.422 3.205 -7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.139 4.272 -6.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.166 5.165 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.943 4.804 -7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.217 3.770 -8.827 1.00 0.00 H new ATOM 343 N CYS A 25 -1.698 0.206 -3.260 1.00 0.00 N ATOM 344 CA CYS A 25 -0.487 -0.620 -2.988 1.00 0.00 C ATOM 345 C CYS A 25 0.467 -0.526 -4.182 1.00 0.00 C ATOM 346 O CYS A 25 0.685 -1.496 -4.879 1.00 0.00 O ATOM 347 CB CYS A 25 -0.894 -2.080 -2.792 1.00 0.00 C ATOM 348 SG CYS A 25 -1.319 -2.386 -1.055 1.00 0.00 S ATOM 0 H CYS A 25 -2.505 -0.310 -3.610 1.00 0.00 H new ATOM 0 HA CYS A 25 0.005 -0.253 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.746 -2.316 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.078 -2.736 -3.095 1.00 0.00 H new