USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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+ -154:sc= 0.631 (180deg=0.222) USER MOD Single : A 2 LYS NZ :NH3+ -151:sc= -0.157 (180deg=-0.796) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 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= -0.259 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 -1.014 -8.880 4.950 1.00 0.00 N ATOM 2 CA CYS A 1 -0.736 -7.742 4.031 1.00 0.00 C ATOM 3 C CYS A 1 -1.943 -7.499 3.132 1.00 0.00 C ATOM 4 O CYS A 1 -3.035 -7.965 3.389 1.00 0.00 O ATOM 5 CB CYS A 1 0.478 -8.064 3.158 1.00 0.00 C ATOM 6 SG CYS A 1 0.241 -9.666 2.354 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.439 -8.779 5.811 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.022 -8.882 5.205 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.775 -9.775 4.477 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.534 -6.851 4.625 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.615 -7.286 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.382 -8.082 3.767 1.00 0.00 H new ATOM 13 N LYS A 2 -1.744 -6.769 2.078 1.00 0.00 N ATOM 14 CA LYS A 2 -2.849 -6.473 1.141 1.00 0.00 C ATOM 15 C LYS A 2 -2.558 -7.141 -0.200 1.00 0.00 C ATOM 16 O LYS A 2 -2.261 -8.317 -0.275 1.00 0.00 O ATOM 17 CB LYS A 2 -2.961 -4.952 0.985 1.00 0.00 C ATOM 18 CG LYS A 2 -3.216 -4.315 2.354 1.00 0.00 C ATOM 19 CD LYS A 2 -4.643 -3.766 2.410 1.00 0.00 C ATOM 20 CE LYS A 2 -5.080 -3.629 3.871 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.217 -4.982 4.478 1.00 0.00 N ATOM 0 H LYS A 2 -0.846 -6.358 1.823 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.795 -6.860 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.045 -4.552 0.551 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.772 -4.705 0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.069 -5.053 3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.500 -3.512 2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.691 -2.797 1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.322 -4.432 1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.349 -3.042 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.028 -3.095 3.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.936 -4.954 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.506 -5.663 3.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.305 -5.275 4.883 1.00 0.00 H new ATOM 35 N GLY A 3 -2.644 -6.395 -1.244 1.00 0.00 N ATOM 36 CA GLY A 3 -2.387 -6.934 -2.597 1.00 0.00 C ATOM 37 C GLY A 3 -2.369 -5.758 -3.569 1.00 0.00 C ATOM 38 O GLY A 3 -3.289 -4.966 -3.609 1.00 0.00 O ATOM 0 H GLY A 3 -2.888 -5.405 -1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.436 -7.466 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.160 -7.650 -2.877 1.00 0.00 H new ATOM 42 N LYS A 4 -1.320 -5.632 -4.326 1.00 0.00 N ATOM 43 CA LYS A 4 -1.210 -4.494 -5.289 1.00 0.00 C ATOM 44 C LYS A 4 -2.581 -4.205 -5.901 1.00 0.00 C ATOM 45 O LYS A 4 -3.383 -5.093 -6.104 1.00 0.00 O ATOM 46 CB LYS A 4 -0.220 -4.855 -6.401 1.00 0.00 C ATOM 47 CG LYS A 4 -0.355 -3.856 -7.552 1.00 0.00 C ATOM 48 CD LYS A 4 0.670 -4.185 -8.640 1.00 0.00 C ATOM 49 CE LYS A 4 0.755 -3.020 -9.629 1.00 0.00 C ATOM 50 NZ LYS A 4 2.183 -2.759 -9.966 1.00 0.00 N ATOM 0 H LYS A 4 -0.525 -6.271 -4.323 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.855 -3.609 -4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.799 -4.843 -6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.413 -5.866 -6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.363 -3.895 -7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.199 -2.841 -7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.647 -4.367 -8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.383 -5.098 -9.161 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.194 -3.255 -10.533 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.303 -2.127 -9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.242 -1.967 -10.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.706 -2.517 -9.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.599 -3.610 -10.396 1.00 0.00 H new ATOM 64 N GLY A 5 -2.863 -2.960 -6.171 1.00 0.00 N ATOM 65 CA GLY A 5 -4.189 -2.605 -6.742 1.00 0.00 C ATOM 66 C GLY A 5 -5.159 -2.327 -5.591 1.00 0.00 C ATOM 67 O GLY A 5 -6.271 -1.881 -5.795 1.00 0.00 O ATOM 0 H GLY A 5 -2.231 -2.174 -6.020 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.102 -1.728 -7.383 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.563 -3.419 -7.364 1.00 0.00 H new ATOM 71 N ALA A 6 -4.743 -2.592 -4.378 1.00 0.00 N ATOM 72 CA ALA A 6 -5.635 -2.349 -3.209 1.00 0.00 C ATOM 73 C ALA A 6 -5.411 -0.939 -2.668 1.00 0.00 C ATOM 74 O ALA A 6 -4.798 -0.103 -3.303 1.00 0.00 O ATOM 75 CB ALA A 6 -5.317 -3.364 -2.111 1.00 0.00 C ATOM 0 H ALA A 6 -3.822 -2.967 -4.149 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.673 -2.454 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.968 -3.189 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.479 -4.373 -2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.277 -3.255 -1.805 1.00 0.00 H new ATOM 81 N LYS A 7 -5.902 -0.675 -1.490 1.00 0.00 N ATOM 82 CA LYS A 7 -5.724 0.673 -0.881 1.00 0.00 C ATOM 83 C LYS A 7 -4.773 0.561 0.313 1.00 0.00 C ATOM 84 O LYS A 7 -4.941 -0.282 1.172 1.00 0.00 O ATOM 85 CB LYS A 7 -7.080 1.195 -0.403 1.00 0.00 C ATOM 86 CG LYS A 7 -7.773 1.946 -1.541 1.00 0.00 C ATOM 87 CD LYS A 7 -9.285 1.725 -1.449 1.00 0.00 C ATOM 88 CE LYS A 7 -9.697 0.611 -2.412 1.00 0.00 C ATOM 89 NZ LYS A 7 -10.754 1.118 -3.333 1.00 0.00 N ATOM 0 H LYS A 7 -6.423 -1.340 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.309 1.360 -1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.703 0.365 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.945 1.856 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.546 3.010 -1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.401 1.594 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.563 1.460 -0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.814 2.646 -1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.833 0.272 -2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.067 -0.249 -1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.035 0.361 -3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.580 1.421 -2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.385 1.926 -3.874 1.00 0.00 H new ATOM 103 N CYS A 8 -3.774 1.397 0.377 1.00 0.00 N ATOM 104 CA CYS A 8 -2.821 1.323 1.520 1.00 0.00 C ATOM 105 C CYS A 8 -2.331 2.726 1.879 1.00 0.00 C ATOM 106 O CYS A 8 -2.729 3.707 1.281 1.00 0.00 O ATOM 107 CB CYS A 8 -1.625 0.451 1.129 1.00 0.00 C ATOM 108 SG CYS A 8 -0.697 1.258 -0.200 1.00 0.00 S ATOM 0 H CYS A 8 -3.577 2.125 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.327 0.888 2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.980 0.292 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.968 -0.531 0.803 1.00 0.00 H new ATOM 113 N SER A 9 -1.469 2.830 2.854 1.00 0.00 N ATOM 114 CA SER A 9 -0.951 4.167 3.256 1.00 0.00 C ATOM 115 C SER A 9 0.555 4.071 3.517 1.00 0.00 C ATOM 116 O SER A 9 1.010 3.234 4.272 1.00 0.00 O ATOM 117 CB SER A 9 -1.661 4.629 4.528 1.00 0.00 C ATOM 118 OG SER A 9 -2.894 3.931 4.659 1.00 0.00 O ATOM 0 H SER A 9 -1.101 2.044 3.390 1.00 0.00 H new ATOM 0 HA SER A 9 -1.137 4.885 2.457 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.031 4.443 5.398 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.841 5.703 4.488 1.00 0.00 H new ATOM 0 HG SER A 9 -3.351 4.224 5.475 1.00 0.00 H new ATOM 124 N ARG A 10 1.330 4.918 2.899 1.00 0.00 N ATOM 125 CA ARG A 10 2.804 4.872 3.112 1.00 0.00 C ATOM 126 C ARG A 10 3.102 4.747 4.607 1.00 0.00 C ATOM 127 O ARG A 10 3.808 3.858 5.038 1.00 0.00 O ATOM 128 CB ARG A 10 3.436 6.159 2.573 1.00 0.00 C ATOM 129 CG ARG A 10 4.072 5.887 1.209 1.00 0.00 C ATOM 130 CD ARG A 10 5.596 5.892 1.345 1.00 0.00 C ATOM 131 NE ARG A 10 6.211 6.193 0.022 1.00 0.00 N ATOM 132 CZ ARG A 10 7.422 6.675 -0.041 1.00 0.00 C ATOM 133 NH1 ARG A 10 8.446 5.867 -0.071 1.00 0.00 N ATOM 134 NH2 ARG A 10 7.610 7.967 -0.071 1.00 0.00 N ATOM 0 H ARG A 10 1.007 5.640 2.255 1.00 0.00 H new ATOM 0 HA ARG A 10 3.220 4.012 2.586 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.679 6.938 2.483 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.190 6.526 3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.734 4.925 0.824 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.758 6.645 0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.904 6.637 2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.943 4.924 1.708 1.00 0.00 H new ATOM 0 HE ARG A 10 5.685 6.022 -0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.300 4.858 -0.045 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.392 6.245 -0.120 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.810 8.599 -0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.557 8.344 -0.120 1.00 0.00 H new ATOM 148 N LEU A 11 2.569 5.636 5.403 1.00 0.00 N ATOM 149 CA LEU A 11 2.820 5.576 6.873 1.00 0.00 C ATOM 150 C LEU A 11 2.733 4.129 7.355 1.00 0.00 C ATOM 151 O LEU A 11 3.655 3.606 7.948 1.00 0.00 O ATOM 152 CB LEU A 11 1.769 6.414 7.605 1.00 0.00 C ATOM 153 CG LEU A 11 2.276 7.847 7.773 1.00 0.00 C ATOM 154 CD1 LEU A 11 3.384 7.877 8.827 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.827 8.351 6.438 1.00 0.00 C ATOM 0 H LEU A 11 1.969 6.403 5.098 1.00 0.00 H new ATOM 0 HA LEU A 11 3.815 5.968 7.082 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.834 6.412 7.045 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.557 5.977 8.581 1.00 0.00 H new ATOM 0 HG LEU A 11 1.455 8.488 8.093 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.745 8.899 8.946 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.991 7.517 9.778 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.206 7.236 8.509 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.189 9.372 6.556 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.648 7.710 6.118 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.037 8.330 5.687 1.00 0.00 H new ATOM 167 N MET A 12 1.630 3.481 7.110 1.00 0.00 N ATOM 168 CA MET A 12 1.482 2.071 7.559 1.00 0.00 C ATOM 169 C MET A 12 1.292 1.164 6.342 1.00 0.00 C ATOM 170 O MET A 12 0.335 0.421 6.258 1.00 0.00 O ATOM 171 CB MET A 12 0.263 1.956 8.477 1.00 0.00 C ATOM 172 CG MET A 12 0.409 2.934 9.646 1.00 0.00 C ATOM 173 SD MET A 12 0.796 2.015 11.156 1.00 0.00 S ATOM 174 CE MET A 12 -0.814 2.211 11.957 1.00 0.00 C ATOM 0 H MET A 12 0.824 3.867 6.618 1.00 0.00 H new ATOM 0 HA MET A 12 2.377 1.766 8.101 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.648 2.174 7.919 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.171 0.936 8.851 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.198 3.655 9.434 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.513 3.500 9.778 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.802 1.711 12.925 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.023 3.271 12.099 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.589 1.769 11.330 1.00 0.00 H new ATOM 184 N TYR A 13 2.196 1.219 5.400 1.00 0.00 N ATOM 185 CA TYR A 13 2.060 0.356 4.190 1.00 0.00 C ATOM 186 C TYR A 13 1.639 -1.049 4.619 1.00 0.00 C ATOM 187 O TYR A 13 2.257 -1.663 5.466 1.00 0.00 O ATOM 188 CB TYR A 13 3.395 0.292 3.448 1.00 0.00 C ATOM 189 CG TYR A 13 4.377 -0.544 4.234 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.818 -0.112 5.490 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.847 -1.751 3.703 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.730 -0.887 6.216 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.758 -2.526 4.428 1.00 0.00 C ATOM 194 CZ TYR A 13 6.201 -2.094 5.684 1.00 0.00 C ATOM 195 OH TYR A 13 7.101 -2.858 6.399 1.00 0.00 O ATOM 0 H TYR A 13 3.019 1.821 5.415 1.00 0.00 H new ATOM 0 HA TYR A 13 1.305 0.776 3.526 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.250 -0.137 2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.791 1.297 3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.455 0.819 5.899 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.506 -2.084 2.734 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.070 -0.554 7.186 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.120 -3.458 4.019 1.00 0.00 H new ATOM 0 HH TYR A 13 7.325 -3.664 5.888 1.00 0.00 H new ATOM 205 N ASP A 14 0.585 -1.560 4.049 1.00 0.00 N ATOM 206 CA ASP A 14 0.117 -2.920 4.433 1.00 0.00 C ATOM 207 C ASP A 14 0.135 -3.839 3.212 1.00 0.00 C ATOM 208 O ASP A 14 -0.585 -4.813 3.157 1.00 0.00 O ATOM 209 CB ASP A 14 -1.311 -2.830 4.974 1.00 0.00 C ATOM 210 CG ASP A 14 -1.276 -2.660 6.493 1.00 0.00 C ATOM 211 OD1 ASP A 14 -0.301 -3.078 7.094 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.227 -2.115 7.030 1.00 0.00 O ATOM 0 H ASP A 14 0.027 -1.095 3.333 1.00 0.00 H new ATOM 0 HA ASP A 14 0.779 -3.324 5.199 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.831 -1.989 4.516 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.867 -3.730 4.712 1.00 0.00 H new ATOM 217 N CYS A 15 0.944 -3.541 2.233 1.00 0.00 N ATOM 218 CA CYS A 15 0.993 -4.406 1.021 1.00 0.00 C ATOM 219 C CYS A 15 2.096 -5.458 1.185 1.00 0.00 C ATOM 220 O CYS A 15 3.137 -5.193 1.751 1.00 0.00 O ATOM 221 CB CYS A 15 1.294 -3.541 -0.205 1.00 0.00 C ATOM 222 SG CYS A 15 0.414 -1.963 -0.074 1.00 0.00 S ATOM 0 H CYS A 15 1.572 -2.737 2.220 1.00 0.00 H new ATOM 0 HA CYS A 15 0.033 -4.906 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.367 -3.364 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.991 -4.063 -1.113 1.00 0.00 H new ATOM 227 N CYS A 16 1.882 -6.648 0.686 1.00 0.00 N ATOM 228 CA CYS A 16 2.926 -7.706 0.807 1.00 0.00 C ATOM 229 C CYS A 16 4.135 -7.316 -0.036 1.00 0.00 C ATOM 230 O CYS A 16 5.250 -7.253 0.444 1.00 0.00 O ATOM 231 CB CYS A 16 2.380 -9.033 0.300 1.00 0.00 C ATOM 232 SG CYS A 16 2.087 -10.151 1.695 1.00 0.00 S ATOM 0 H CYS A 16 1.031 -6.931 0.201 1.00 0.00 H new ATOM 0 HA CYS A 16 3.214 -7.807 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.452 -8.869 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.086 -9.484 -0.397 1.00 0.00 H new ATOM 237 N THR A 17 3.919 -7.056 -1.295 1.00 0.00 N ATOM 238 CA THR A 17 5.049 -6.671 -2.184 1.00 0.00 C ATOM 239 C THR A 17 4.609 -5.532 -3.104 1.00 0.00 C ATOM 240 O THR A 17 3.502 -5.521 -3.607 1.00 0.00 O ATOM 241 CB THR A 17 5.466 -7.877 -3.030 1.00 0.00 C ATOM 242 OG1 THR A 17 6.197 -7.429 -4.163 1.00 0.00 O ATOM 243 CG2 THR A 17 4.220 -8.637 -3.491 1.00 0.00 C ATOM 0 H THR A 17 3.006 -7.094 -1.748 1.00 0.00 H new ATOM 0 HA THR A 17 5.893 -6.343 -1.577 1.00 0.00 H new ATOM 0 HB THR A 17 6.092 -8.540 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.466 -8.200 -4.705 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.519 -9.495 -4.093 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.661 -8.981 -2.621 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.591 -7.977 -4.088 1.00 0.00 H new ATOM 251 N GLY A 18 5.463 -4.575 -3.332 1.00 0.00 N ATOM 252 CA GLY A 18 5.086 -3.444 -4.224 1.00 0.00 C ATOM 253 C GLY A 18 5.393 -2.114 -3.532 1.00 0.00 C ATOM 254 O GLY A 18 6.499 -1.874 -3.090 1.00 0.00 O ATOM 0 H GLY A 18 6.404 -4.527 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.635 -3.511 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.026 -3.500 -4.470 1.00 0.00 H new ATOM 258 N SER A 19 4.426 -1.245 -3.444 1.00 0.00 N ATOM 259 CA SER A 19 4.665 0.072 -2.790 1.00 0.00 C ATOM 260 C SER A 19 3.372 0.591 -2.167 1.00 0.00 C ATOM 261 O SER A 19 2.480 -0.159 -1.825 1.00 0.00 O ATOM 262 CB SER A 19 5.163 1.072 -3.835 1.00 0.00 C ATOM 263 OG SER A 19 6.209 0.477 -4.592 1.00 0.00 O ATOM 0 H SER A 19 3.480 -1.389 -3.797 1.00 0.00 H new ATOM 0 HA SER A 19 5.413 -0.048 -2.007 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.345 1.367 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.522 1.978 -3.347 1.00 0.00 H new ATOM 0 HG SER A 19 6.530 1.114 -5.264 1.00 0.00 H new ATOM 269 N CYS A 20 3.277 1.877 -2.032 1.00 0.00 N ATOM 270 CA CYS A 20 2.060 2.498 -1.443 1.00 0.00 C ATOM 271 C CYS A 20 2.066 3.967 -1.849 1.00 0.00 C ATOM 272 O CYS A 20 2.796 4.769 -1.300 1.00 0.00 O ATOM 273 CB CYS A 20 2.099 2.381 0.078 1.00 0.00 C ATOM 274 SG CYS A 20 0.436 2.639 0.747 1.00 0.00 S ATOM 0 H CYS A 20 4.002 2.539 -2.309 1.00 0.00 H new ATOM 0 HA CYS A 20 1.159 1.998 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.471 1.398 0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.787 3.117 0.492 1.00 0.00 H new ATOM 279 N ARG A 21 1.295 4.325 -2.830 1.00 0.00 N ATOM 280 CA ARG A 21 1.306 5.735 -3.288 1.00 0.00 C ATOM 281 C ARG A 21 -0.085 6.113 -3.795 1.00 0.00 C ATOM 282 O ARG A 21 -0.785 5.307 -4.376 1.00 0.00 O ATOM 283 CB ARG A 21 2.349 5.859 -4.406 1.00 0.00 C ATOM 284 CG ARG A 21 2.058 7.089 -5.275 1.00 0.00 C ATOM 285 CD ARG A 21 3.030 7.121 -6.459 1.00 0.00 C ATOM 286 NE ARG A 21 2.398 7.835 -7.606 1.00 0.00 N ATOM 287 CZ ARG A 21 1.663 7.176 -8.461 1.00 0.00 C ATOM 288 NH1 ARG A 21 2.223 6.542 -9.454 1.00 0.00 N ATOM 289 NH2 ARG A 21 0.365 7.153 -8.323 1.00 0.00 N ATOM 0 H ARG A 21 0.660 3.705 -3.333 1.00 0.00 H new ATOM 0 HA ARG A 21 1.564 6.411 -2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.347 5.939 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.339 4.960 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.030 7.057 -5.636 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.160 7.998 -4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.954 7.622 -6.170 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.296 6.105 -6.752 1.00 0.00 H new ATOM 0 HE ARG A 21 2.540 8.838 -7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.237 6.560 -9.564 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.647 6.028 -10.121 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.074 7.650 -7.548 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.210 6.639 -8.990 1.00 0.00 H new ATOM 303 N SER A 22 -0.500 7.328 -3.569 1.00 0.00 N ATOM 304 CA SER A 22 -1.852 7.743 -4.025 1.00 0.00 C ATOM 305 C SER A 22 -2.903 7.000 -3.196 1.00 0.00 C ATOM 306 O SER A 22 -4.077 7.014 -3.505 1.00 0.00 O ATOM 307 CB SER A 22 -2.022 7.392 -5.504 1.00 0.00 C ATOM 308 OG SER A 22 -2.319 8.574 -6.237 1.00 0.00 O ATOM 0 H SER A 22 0.039 8.049 -3.089 1.00 0.00 H new ATOM 0 HA SER A 22 -1.973 8.819 -3.897 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.111 6.932 -5.887 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.823 6.663 -5.627 1.00 0.00 H new ATOM 0 HG SER A 22 -2.427 8.352 -7.185 1.00 0.00 H new ATOM 314 N GLY A 23 -2.484 6.352 -2.140 1.00 0.00 N ATOM 315 CA GLY A 23 -3.452 5.607 -1.286 1.00 0.00 C ATOM 316 C GLY A 23 -3.705 4.221 -1.884 1.00 0.00 C ATOM 317 O GLY A 23 -4.736 3.619 -1.659 1.00 0.00 O ATOM 0 H GLY A 23 -1.512 6.307 -1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.060 5.511 -0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.389 6.159 -1.214 1.00 0.00 H new ATOM 321 N LYS A 24 -2.777 3.708 -2.647 1.00 0.00 N ATOM 322 CA LYS A 24 -2.978 2.371 -3.254 1.00 0.00 C ATOM 323 C LYS A 24 -1.696 1.545 -3.115 1.00 0.00 C ATOM 324 O LYS A 24 -0.611 2.078 -3.004 1.00 0.00 O ATOM 325 CB LYS A 24 -3.314 2.545 -4.733 1.00 0.00 C ATOM 326 CG LYS A 24 -4.339 3.670 -4.897 1.00 0.00 C ATOM 327 CD LYS A 24 -5.697 3.211 -4.360 1.00 0.00 C ATOM 328 CE LYS A 24 -6.356 2.270 -5.370 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.825 2.521 -5.398 1.00 0.00 N ATOM 0 H LYS A 24 -1.891 4.160 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.793 1.855 -2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.411 2.777 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.712 1.615 -5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.007 4.559 -4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.427 3.945 -5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.569 2.703 -3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.338 4.074 -4.179 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.930 2.427 -6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.159 1.233 -5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.273 1.881 -6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.225 2.350 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.003 3.507 -5.676 1.00 0.00 H new ATOM 343 N CYS A 25 -1.816 0.248 -3.123 1.00 0.00 N ATOM 344 CA CYS A 25 -0.609 -0.614 -2.996 1.00 0.00 C ATOM 345 C CYS A 25 0.197 -0.551 -4.294 1.00 0.00 C ATOM 346 O CYS A 25 -0.115 -1.226 -5.256 1.00 0.00 O ATOM 347 CB CYS A 25 -1.042 -2.057 -2.738 1.00 0.00 C ATOM 348 SG CYS A 25 -1.367 -2.294 -0.971 1.00 0.00 S ATOM 0 H CYS A 25 -2.700 -0.254 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 25 0.005 -0.263 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.937 -2.286 -3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.264 -2.745 -3.069 1.00 0.00 H new HETATM 353 N NH2 A 26 1.231 0.242 -4.366 1.00 0.00 N TER 356 NH2 A 26