USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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+ -144:sc= 1.1 (180deg=0.217) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 106:sc= 1.18! USER MOD Single : A 19 SER OG : rot 163:sc= -1.83! 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 1.506 -0.609 -9.844 1.00 0.00 N ATOM 2 CA CYS A 1 1.665 -0.612 -8.403 1.00 0.00 C ATOM 3 C CYS A 1 2.130 0.759 -7.933 1.00 0.00 C ATOM 4 O CYS A 1 2.339 1.635 -8.772 1.00 0.00 O ATOM 5 CB CYS A 1 2.670 -1.689 -8.004 1.00 0.00 C ATOM 6 SG CYS A 1 3.987 -1.950 -9.218 1.00 0.00 S ATOM 0 H1 CYS A 1 0.693 -1.203 -10.105 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.344 0.364 -10.173 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.367 -0.986 -10.289 1.00 0.00 H new ATOM 0 HA CYS A 1 0.709 -0.833 -7.929 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.119 -1.417 -7.049 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.139 -2.629 -7.851 1.00 0.00 H new ATOM 13 N LYS A 2 2.281 0.920 -6.626 1.00 0.00 N ATOM 14 CA LYS A 2 2.721 2.190 -6.075 1.00 0.00 C ATOM 15 C LYS A 2 3.983 1.969 -5.240 1.00 0.00 C ATOM 16 O LYS A 2 4.174 0.897 -4.668 1.00 0.00 O ATOM 17 CB LYS A 2 1.582 2.862 -5.303 1.00 0.00 C ATOM 18 CG LYS A 2 1.487 4.348 -5.651 1.00 0.00 C ATOM 19 CD LYS A 2 0.574 4.571 -6.858 1.00 0.00 C ATOM 20 CE LYS A 2 0.005 5.992 -6.861 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.173 6.081 -5.972 1.00 0.00 N ATOM 0 H LYS A 2 2.106 0.192 -5.933 1.00 0.00 H new ATOM 0 HA LYS A 2 2.985 2.882 -6.875 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.639 2.369 -5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.745 2.745 -4.232 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.104 4.902 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.481 4.739 -5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.132 4.397 -7.778 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.242 3.849 -6.839 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.769 6.697 -6.533 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.276 6.275 -7.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.546 7.052 -5.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.908 5.423 -6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.895 5.831 -5.001 1.00 0.00 H new ATOM 35 N GLY A 3 4.814 3.001 -5.197 1.00 0.00 N ATOM 36 CA GLY A 3 6.053 2.933 -4.441 1.00 0.00 C ATOM 37 C GLY A 3 5.776 2.854 -2.939 1.00 0.00 C ATOM 38 O GLY A 3 4.982 3.630 -2.408 1.00 0.00 O ATOM 0 H GLY A 3 4.653 3.888 -5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.627 2.061 -4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.663 3.810 -4.656 1.00 0.00 H new ATOM 42 N LYS A 4 6.445 1.910 -2.294 1.00 0.00 N ATOM 43 CA LYS A 4 6.281 1.720 -0.863 1.00 0.00 C ATOM 44 C LYS A 4 6.191 3.085 -0.178 1.00 0.00 C ATOM 45 O LYS A 4 7.058 3.936 -0.367 1.00 0.00 O ATOM 46 CB LYS A 4 7.393 0.827 -0.310 1.00 0.00 C ATOM 47 CG LYS A 4 8.773 1.399 -0.643 1.00 0.00 C ATOM 48 CD LYS A 4 9.756 1.163 0.505 1.00 0.00 C ATOM 49 CE LYS A 4 10.961 2.098 0.395 1.00 0.00 C ATOM 50 NZ LYS A 4 10.921 3.123 1.462 1.00 0.00 N ATOM 0 H LYS A 4 7.102 1.268 -2.737 1.00 0.00 H new ATOM 0 HA LYS A 4 5.349 1.196 -0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.285 0.733 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.301 -0.176 -0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.153 0.935 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.690 2.468 -0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.253 1.323 1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.093 0.126 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.883 1.522 0.470 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.966 2.581 -0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.746 3.749 1.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.050 3.683 1.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.939 2.657 2.392 1.00 0.00 H new ATOM 64 N GLY A 5 5.133 3.252 0.602 1.00 0.00 N ATOM 65 CA GLY A 5 4.918 4.500 1.314 1.00 0.00 C ATOM 66 C GLY A 5 3.875 5.364 0.605 1.00 0.00 C ATOM 67 O GLY A 5 3.661 6.517 0.978 1.00 0.00 O ATOM 0 H GLY A 5 4.415 2.544 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.590 4.290 2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.858 5.047 1.389 1.00 0.00 H new ATOM 71 N ALA A 6 3.253 4.776 -0.406 1.00 0.00 N ATOM 72 CA ALA A 6 2.238 5.478 -1.172 1.00 0.00 C ATOM 73 C ALA A 6 0.854 5.116 -0.629 1.00 0.00 C ATOM 74 O ALA A 6 0.550 3.941 -0.429 1.00 0.00 O ATOM 75 CB ALA A 6 2.389 5.137 -2.656 1.00 0.00 C ATOM 0 H ALA A 6 3.433 3.820 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 6 2.360 6.556 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.627 5.664 -3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.378 5.441 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.270 4.063 -2.796 1.00 0.00 H new ATOM 81 N LYS A 7 0.053 6.147 -0.404 1.00 0.00 N ATOM 82 CA LYS A 7 -1.291 5.952 0.112 1.00 0.00 C ATOM 83 C LYS A 7 -2.025 4.934 -0.762 1.00 0.00 C ATOM 84 O LYS A 7 -2.060 5.070 -1.984 1.00 0.00 O ATOM 85 CB LYS A 7 -2.017 7.293 0.237 1.00 0.00 C ATOM 86 CG LYS A 7 -2.412 7.571 1.689 1.00 0.00 C ATOM 87 CD LYS A 7 -2.953 8.993 1.848 1.00 0.00 C ATOM 88 CE LYS A 7 -4.350 8.981 2.472 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.258 9.005 3.949 1.00 0.00 N ATOM 0 H LYS A 7 0.309 7.120 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.256 5.540 1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.374 8.094 -0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.908 7.288 -0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.168 6.853 2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.547 7.433 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.276 9.576 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.989 9.483 0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.918 9.843 2.123 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.891 8.091 2.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.215 8.996 4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.734 8.169 4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.760 9.867 4.252 1.00 0.00 H new ATOM 103 N CYS A 8 -2.596 3.937 -0.101 1.00 0.00 N ATOM 104 CA CYS A 8 -3.328 2.896 -0.802 1.00 0.00 C ATOM 105 C CYS A 8 -4.809 3.024 -0.440 1.00 0.00 C ATOM 106 O CYS A 8 -5.239 4.054 0.075 1.00 0.00 O ATOM 107 CB CYS A 8 -2.780 1.505 -0.481 1.00 0.00 C ATOM 108 SG CYS A 8 -3.565 0.683 0.953 1.00 0.00 S ATOM 0 H CYS A 8 -2.566 3.828 0.913 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.206 3.023 -1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.903 0.870 -1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.709 1.586 -0.294 1.00 0.00 H new ATOM 113 N SER A 9 -5.548 1.962 -0.724 1.00 0.00 N ATOM 114 CA SER A 9 -6.973 1.942 -0.436 1.00 0.00 C ATOM 115 C SER A 9 -7.221 1.287 0.924 1.00 0.00 C ATOM 116 O SER A 9 -7.874 1.870 1.788 1.00 0.00 O ATOM 117 CB SER A 9 -7.746 1.203 -1.530 1.00 0.00 C ATOM 118 OG SER A 9 -8.170 2.082 -2.569 1.00 0.00 O ATOM 0 H SER A 9 -5.187 1.109 -1.151 1.00 0.00 H new ATOM 0 HA SER A 9 -7.332 2.971 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.117 0.419 -1.952 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.616 0.713 -1.092 1.00 0.00 H new ATOM 0 HG SER A 9 -8.658 1.573 -3.249 1.00 0.00 H new ATOM 124 N ARG A 10 -6.688 0.083 1.072 1.00 0.00 N ATOM 125 CA ARG A 10 -6.845 -0.658 2.312 1.00 0.00 C ATOM 126 C ARG A 10 -6.064 -1.972 2.247 1.00 0.00 C ATOM 127 O ARG A 10 -5.293 -2.286 3.152 1.00 0.00 O ATOM 128 CB ARG A 10 -8.318 -0.960 2.591 1.00 0.00 C ATOM 129 CG ARG A 10 -8.800 -0.226 3.844 1.00 0.00 C ATOM 130 CD ARG A 10 -10.114 -0.821 4.355 1.00 0.00 C ATOM 131 NE ARG A 10 -11.199 -0.562 3.383 1.00 0.00 N ATOM 132 CZ ARG A 10 -12.505 -0.605 3.685 1.00 0.00 C ATOM 133 NH1 ARG A 10 -12.895 -0.899 4.933 1.00 0.00 N ATOM 134 NH2 ARG A 10 -13.420 -0.356 2.738 1.00 0.00 N ATOM 0 H ARG A 10 -6.147 -0.398 0.353 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.455 -0.039 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.923 -0.661 1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.455 -2.034 2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.040 -0.290 4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.938 0.832 3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.001 -1.894 4.509 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.369 -0.385 5.321 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.937 -0.337 2.423 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.199 -1.090 5.653 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.888 -0.932 5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.123 -0.134 1.788 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.413 -0.389 2.967 1.00 0.00 H new ATOM 148 N LEU A 11 -6.292 -2.706 1.167 1.00 0.00 N ATOM 149 CA LEU A 11 -5.621 -3.980 0.972 1.00 0.00 C ATOM 150 C LEU A 11 -5.980 -4.535 -0.408 1.00 0.00 C ATOM 151 O LEU A 11 -6.511 -5.639 -0.518 1.00 0.00 O ATOM 152 CB LEU A 11 -5.941 -4.936 2.122 1.00 0.00 C ATOM 153 CG LEU A 11 -4.796 -5.839 2.583 1.00 0.00 C ATOM 154 CD1 LEU A 11 -3.926 -5.133 3.625 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.326 -7.181 3.094 1.00 0.00 C ATOM 0 H LEU A 11 -6.932 -2.442 0.418 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.539 -3.847 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.278 -4.347 2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.777 -5.568 1.821 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.161 -6.050 1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.119 -5.797 3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.503 -4.226 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.535 -4.872 4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.491 -7.803 3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.997 -7.010 3.936 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.868 -7.686 2.295 1.00 0.00 H new ATOM 167 N MET A 12 -5.677 -3.744 -1.426 1.00 0.00 N ATOM 168 CA MET A 12 -5.961 -4.143 -2.794 1.00 0.00 C ATOM 169 C MET A 12 -4.673 -4.495 -3.542 1.00 0.00 C ATOM 170 O MET A 12 -4.646 -4.498 -4.771 1.00 0.00 O ATOM 171 CB MET A 12 -6.677 -3.002 -3.520 1.00 0.00 C ATOM 172 CG MET A 12 -8.007 -2.669 -2.840 1.00 0.00 C ATOM 173 SD MET A 12 -9.103 -1.871 -4.002 1.00 0.00 S ATOM 174 CE MET A 12 -9.891 -3.303 -4.719 1.00 0.00 C ATOM 0 H MET A 12 -5.238 -2.828 -1.331 1.00 0.00 H new ATOM 0 HA MET A 12 -6.598 -5.027 -2.770 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.040 -2.118 -3.533 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.855 -3.282 -4.558 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.468 -3.580 -2.459 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.834 -2.017 -1.984 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.612 -2.983 -5.471 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.137 -3.938 -5.185 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.405 -3.864 -3.939 1.00 0.00 H new ATOM 184 N TYR A 13 -3.638 -4.783 -2.767 1.00 0.00 N ATOM 185 CA TYR A 13 -2.350 -5.137 -3.340 1.00 0.00 C ATOM 186 C TYR A 13 -2.060 -4.304 -4.591 1.00 0.00 C ATOM 187 O TYR A 13 -2.320 -4.746 -5.709 1.00 0.00 O ATOM 188 CB TYR A 13 -2.455 -6.611 -3.737 1.00 0.00 C ATOM 189 CG TYR A 13 -2.659 -7.560 -2.554 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.577 -7.967 -1.802 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.925 -8.009 -2.241 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.768 -8.861 -0.689 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.118 -8.903 -1.128 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.029 -9.284 -0.406 1.00 0.00 C ATOM 195 OH TYR A 13 -3.211 -10.128 0.645 1.00 0.00 O ATOM 0 H TYR A 13 -3.665 -4.779 -1.747 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.548 -4.953 -2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.285 -6.731 -4.433 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.548 -6.899 -4.269 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.586 -7.615 -2.048 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.772 -7.690 -2.831 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.929 -9.188 -0.093 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.104 -9.263 -0.872 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.163 -10.345 0.729 1.00 0.00 H new ATOM 205 N ASP A 14 -1.524 -3.115 -4.359 1.00 0.00 N ATOM 206 CA ASP A 14 -1.196 -2.216 -5.453 1.00 0.00 C ATOM 207 C ASP A 14 0.185 -1.605 -5.207 1.00 0.00 C ATOM 208 O ASP A 14 0.497 -0.538 -5.733 1.00 0.00 O ATOM 209 CB ASP A 14 -2.209 -1.073 -5.550 1.00 0.00 C ATOM 210 CG ASP A 14 -1.856 0.174 -4.737 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.350 -0.008 -3.609 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.100 1.282 -5.262 1.00 0.00 O ATOM 0 H ASP A 14 -1.309 -2.753 -3.430 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.212 -2.791 -6.379 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.314 -0.788 -6.597 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.181 -1.440 -5.221 1.00 0.00 H new ATOM 217 N CYS A 15 0.975 -2.308 -4.409 1.00 0.00 N ATOM 218 CA CYS A 15 2.315 -1.847 -4.089 1.00 0.00 C ATOM 219 C CYS A 15 3.302 -2.563 -5.013 1.00 0.00 C ATOM 220 O CYS A 15 3.056 -3.691 -5.438 1.00 0.00 O ATOM 221 CB CYS A 15 2.652 -2.071 -2.612 1.00 0.00 C ATOM 222 SG CYS A 15 1.305 -1.650 -1.446 1.00 0.00 S ATOM 0 H CYS A 15 0.713 -3.193 -3.975 1.00 0.00 H new ATOM 0 HA CYS A 15 2.381 -0.771 -4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.923 -3.117 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.531 -1.477 -2.360 1.00 0.00 H new ATOM 227 N CYS A 16 4.400 -1.877 -5.298 1.00 0.00 N ATOM 228 CA CYS A 16 5.426 -2.433 -6.164 1.00 0.00 C ATOM 229 C CYS A 16 6.368 -3.282 -5.309 1.00 0.00 C ATOM 230 O CYS A 16 7.076 -4.144 -5.829 1.00 0.00 O ATOM 231 CB CYS A 16 6.177 -1.338 -6.924 1.00 0.00 C ATOM 232 SG CYS A 16 5.468 -0.913 -8.557 1.00 0.00 S ATOM 0 H CYS A 16 4.601 -0.942 -4.945 1.00 0.00 H new ATOM 0 HA CYS A 16 4.963 -3.061 -6.925 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.200 -0.439 -6.309 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.210 -1.656 -7.064 1.00 0.00 H new ATOM 237 N THR A 17 6.346 -3.011 -4.012 1.00 0.00 N ATOM 238 CA THR A 17 7.189 -3.740 -3.080 1.00 0.00 C ATOM 239 C THR A 17 6.434 -4.939 -2.504 1.00 0.00 C ATOM 240 O THR A 17 6.779 -6.087 -2.782 1.00 0.00 O ATOM 241 CB THR A 17 7.675 -2.757 -2.013 1.00 0.00 C ATOM 242 OG1 THR A 17 6.498 -2.433 -1.279 1.00 0.00 O ATOM 243 CG2 THR A 17 8.122 -1.420 -2.608 1.00 0.00 C ATOM 0 H THR A 17 5.757 -2.296 -3.585 1.00 0.00 H new ATOM 0 HA THR A 17 8.063 -4.157 -3.580 1.00 0.00 H new ATOM 0 HB THR A 17 8.501 -3.202 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.523 -2.879 -0.407 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.457 -0.760 -1.808 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.941 -1.589 -3.307 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.286 -0.958 -3.134 1.00 0.00 H new ATOM 251 N GLY A 18 5.418 -4.632 -1.711 1.00 0.00 N ATOM 252 CA GLY A 18 4.611 -5.670 -1.092 1.00 0.00 C ATOM 253 C GLY A 18 3.131 -5.284 -1.087 1.00 0.00 C ATOM 254 O GLY A 18 2.493 -5.244 -2.139 1.00 0.00 O ATOM 0 H GLY A 18 5.135 -3.679 -1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.744 -6.608 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.950 -5.838 -0.070 1.00 0.00 H new ATOM 258 N SER A 19 2.628 -5.009 0.106 1.00 0.00 N ATOM 259 CA SER A 19 1.234 -4.627 0.262 1.00 0.00 C ATOM 260 C SER A 19 1.134 -3.325 1.058 1.00 0.00 C ATOM 261 O SER A 19 2.146 -2.683 1.334 1.00 0.00 O ATOM 262 CB SER A 19 0.434 -5.734 0.952 1.00 0.00 C ATOM 263 OG SER A 19 -0.256 -6.556 0.015 1.00 0.00 O ATOM 0 H SER A 19 3.160 -5.043 0.975 1.00 0.00 H new ATOM 0 HA SER A 19 0.809 -4.472 -0.730 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.107 -6.350 1.548 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.284 -5.288 1.640 1.00 0.00 H new ATOM 0 HG SER A 19 -0.521 -7.394 0.448 1.00 0.00 H new ATOM 269 N CYS A 20 -0.095 -2.973 1.405 1.00 0.00 N ATOM 270 CA CYS A 20 -0.340 -1.759 2.164 1.00 0.00 C ATOM 271 C CYS A 20 0.240 -1.944 3.568 1.00 0.00 C ATOM 272 O CYS A 20 0.293 -3.062 4.078 1.00 0.00 O ATOM 273 CB CYS A 20 -1.830 -1.409 2.205 1.00 0.00 C ATOM 274 SG CYS A 20 -2.193 0.378 2.358 1.00 0.00 S ATOM 0 H CYS A 20 -0.932 -3.508 1.174 1.00 0.00 H new ATOM 0 HA CYS A 20 0.152 -0.917 1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.303 -1.785 1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.289 -1.932 3.044 1.00 0.00 H new ATOM 279 N ARG A 21 0.659 -0.831 4.151 1.00 0.00 N ATOM 280 CA ARG A 21 1.234 -0.857 5.485 1.00 0.00 C ATOM 281 C ARG A 21 0.855 0.412 6.251 1.00 0.00 C ATOM 282 O ARG A 21 1.578 1.407 6.207 1.00 0.00 O ATOM 283 CB ARG A 21 2.758 -0.973 5.427 1.00 0.00 C ATOM 284 CG ARG A 21 3.183 -2.281 4.756 1.00 0.00 C ATOM 285 CD ARG A 21 4.651 -2.597 5.051 1.00 0.00 C ATOM 286 NE ARG A 21 4.748 -3.544 6.184 1.00 0.00 N ATOM 287 CZ ARG A 21 5.903 -4.012 6.675 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.067 -3.625 6.135 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.895 -4.869 7.706 1.00 0.00 N ATOM 0 H ARG A 21 0.612 0.094 3.724 1.00 0.00 H new ATOM 0 HA ARG A 21 0.835 -1.730 6.001 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.170 -0.127 4.877 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.168 -0.927 6.436 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.553 -3.097 5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.033 -2.207 3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.124 -3.025 4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.189 -1.679 5.287 1.00 0.00 H new ATOM 0 HE ARG A 21 3.881 -3.860 6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.074 -2.974 5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.946 -3.982 6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.009 -5.165 8.117 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.775 -5.225 8.080 1.00 0.00 H new ATOM 303 N SER A 22 -0.278 0.337 6.934 1.00 0.00 N ATOM 304 CA SER A 22 -0.762 1.467 7.709 1.00 0.00 C ATOM 305 C SER A 22 -1.349 2.528 6.775 1.00 0.00 C ATOM 306 O SER A 22 -1.412 3.705 7.127 1.00 0.00 O ATOM 307 CB SER A 22 0.357 2.070 8.560 1.00 0.00 C ATOM 308 OG SER A 22 -0.001 2.142 9.938 1.00 0.00 O ATOM 0 H SER A 22 -0.875 -0.489 6.967 1.00 0.00 H new ATOM 0 HA SER A 22 -1.542 1.112 8.382 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.260 1.469 8.451 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.593 3.069 8.194 1.00 0.00 H new ATOM 0 HG SER A 22 0.740 2.531 10.449 1.00 0.00 H new ATOM 314 N GLY A 23 -1.763 2.074 5.601 1.00 0.00 N ATOM 315 CA GLY A 23 -2.343 2.969 4.614 1.00 0.00 C ATOM 316 C GLY A 23 -1.313 3.352 3.549 1.00 0.00 C ATOM 317 O GLY A 23 -1.658 3.957 2.536 1.00 0.00 O ATOM 0 H GLY A 23 -1.708 1.098 5.311 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.199 2.488 4.141 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.714 3.868 5.106 1.00 0.00 H new ATOM 321 N LYS A 24 -0.069 2.983 3.816 1.00 0.00 N ATOM 322 CA LYS A 24 1.014 3.280 2.893 1.00 0.00 C ATOM 323 C LYS A 24 1.635 1.970 2.403 1.00 0.00 C ATOM 324 O LYS A 24 1.922 1.078 3.200 1.00 0.00 O ATOM 325 CB LYS A 24 2.022 4.235 3.539 1.00 0.00 C ATOM 326 CG LYS A 24 1.311 5.276 4.406 1.00 0.00 C ATOM 327 CD LYS A 24 1.651 5.083 5.884 1.00 0.00 C ATOM 328 CE LYS A 24 0.787 5.984 6.768 1.00 0.00 C ATOM 329 NZ LYS A 24 1.468 6.255 8.054 1.00 0.00 N ATOM 0 H LYS A 24 0.213 2.481 4.658 1.00 0.00 H new ATOM 0 HA LYS A 24 0.634 3.801 2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.726 3.669 4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.602 4.736 2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.602 6.278 4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.233 5.198 4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.499 4.040 6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.705 5.307 6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.584 6.923 6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.176 5.507 6.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.868 6.868 8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.640 5.358 8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.375 6.730 7.873 1.00 0.00 H new ATOM 343 N CYS A 25 1.825 1.896 1.094 1.00 0.00 N ATOM 344 CA CYS A 25 2.407 0.710 0.488 1.00 0.00 C ATOM 345 C CYS A 25 3.677 0.351 1.261 1.00 0.00 C ATOM 346 O CYS A 25 4.390 1.205 1.782 1.00 0.00 O ATOM 347 CB CYS A 25 2.684 0.914 -1.002 1.00 0.00 C ATOM 348 SG CYS A 25 1.304 0.445 -2.110 1.00 0.00 S ATOM 0 H CYS A 25 1.586 2.638 0.436 1.00 0.00 H new ATOM 0 HA CYS A 25 1.700 -0.117 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.927 1.963 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.565 0.334 -1.276 1.00 0.00 H new ATOM 353 N GLY A 26 3.950 -0.955 1.322 1.00 0.00 N ATOM 354 CA GLY A 26 5.118 -1.456 2.018 1.00 0.00 C ATOM 355 C GLY A 26 5.275 -2.951 1.775 1.00 0.00 C ATOM 356 O GLY A 26 4.406 -3.740 2.105 1.00 0.00 O ATOM 357 OXT GLY A 26 6.290 -3.393 1.240 1.00 0.00 O ATOM 0 H GLY A 26 3.372 -1.678 0.894 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.008 -0.929 1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.025 -1.262 3.086 1.00 0.00 H new TER 361 GLY A 26