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+ -110:sc= 0.126 (180deg=0.0024) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -137:sc= -1.17 (180deg=-3.09!) 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 171:sc= 0 (180deg=-0.0198) 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 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 11.123 2.365 -4.573 1.00 0.00 N ATOM 2 CA CYS A 1 10.088 2.067 -3.540 1.00 0.00 C ATOM 3 C CYS A 1 9.005 3.144 -3.576 1.00 0.00 C ATOM 4 O CYS A 1 9.171 4.184 -4.187 1.00 0.00 O ATOM 5 CB CYS A 1 10.734 2.037 -2.156 1.00 0.00 C ATOM 6 SG CYS A 1 11.196 3.713 -1.653 1.00 0.00 S ATOM 0 H1 CYS A 1 11.061 1.664 -5.339 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.963 3.317 -4.961 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.068 2.322 -4.140 1.00 0.00 H new ATOM 0 HA CYS A 1 9.641 1.095 -3.749 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.041 1.609 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.616 1.397 -2.171 1.00 0.00 H new ATOM 13 N LYS A 2 7.896 2.907 -2.934 1.00 0.00 N ATOM 14 CA LYS A 2 6.808 3.920 -2.945 1.00 0.00 C ATOM 15 C LYS A 2 6.661 4.552 -1.563 1.00 0.00 C ATOM 16 O LYS A 2 7.162 4.050 -0.577 1.00 0.00 O ATOM 17 CB LYS A 2 5.493 3.252 -3.336 1.00 0.00 C ATOM 18 CG LYS A 2 5.554 2.839 -4.803 1.00 0.00 C ATOM 19 CD LYS A 2 5.598 4.088 -5.681 1.00 0.00 C ATOM 20 CE LYS A 2 6.915 4.116 -6.461 1.00 0.00 C ATOM 21 NZ LYS A 2 6.645 3.844 -7.901 1.00 0.00 N ATOM 0 H LYS A 2 7.697 2.058 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 2 7.057 4.697 -3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.314 2.379 -2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.661 3.937 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.436 2.224 -4.983 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.685 2.233 -5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.754 4.091 -6.371 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.509 4.982 -5.065 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.397 5.087 -6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.603 3.370 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.539 3.863 -8.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.203 2.908 -8.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.004 4.571 -8.277 1.00 0.00 H new ATOM 35 N GLY A 3 5.967 5.653 -1.487 1.00 0.00 N ATOM 36 CA GLY A 3 5.773 6.330 -0.173 1.00 0.00 C ATOM 37 C GLY A 3 4.344 6.092 0.314 1.00 0.00 C ATOM 38 O GLY A 3 3.484 5.677 -0.438 1.00 0.00 O ATOM 0 H GLY A 3 5.524 6.115 -2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.486 5.945 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.963 7.399 -0.271 1.00 0.00 H new ATOM 42 N LYS A 4 4.078 6.347 1.567 1.00 0.00 N ATOM 43 CA LYS A 4 2.718 6.132 2.097 1.00 0.00 C ATOM 44 C LYS A 4 1.694 6.833 1.208 1.00 0.00 C ATOM 45 O LYS A 4 1.976 7.827 0.569 1.00 0.00 O ATOM 46 CB LYS A 4 2.652 6.706 3.501 1.00 0.00 C ATOM 47 CG LYS A 4 2.939 5.598 4.509 1.00 0.00 C ATOM 48 CD LYS A 4 3.668 6.177 5.724 1.00 0.00 C ATOM 49 CE LYS A 4 2.893 7.381 6.260 1.00 0.00 C ATOM 50 NZ LYS A 4 3.467 8.634 5.691 1.00 0.00 N ATOM 0 H LYS A 4 4.755 6.697 2.244 1.00 0.00 H new ATOM 0 HA LYS A 4 2.493 5.066 2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.377 7.512 3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.667 7.136 3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.006 5.129 4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.547 4.821 4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.763 5.418 6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.679 6.476 5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.839 7.297 5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.945 7.406 7.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.540 9.353 6.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.413 8.439 5.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.849 8.985 4.932 1.00 0.00 H new ATOM 64 N GLY A 5 0.506 6.310 1.169 1.00 0.00 N ATOM 65 CA GLY A 5 -0.563 6.921 0.328 1.00 0.00 C ATOM 66 C GLY A 5 -0.202 6.801 -1.157 1.00 0.00 C ATOM 67 O GLY A 5 -0.896 7.310 -2.015 1.00 0.00 O ATOM 0 H GLY A 5 0.223 5.478 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.515 6.425 0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.691 7.970 0.595 1.00 0.00 H new ATOM 71 N ALA A 6 0.876 6.133 -1.473 1.00 0.00 N ATOM 72 CA ALA A 6 1.274 5.986 -2.903 1.00 0.00 C ATOM 73 C ALA A 6 0.457 4.883 -3.579 1.00 0.00 C ATOM 74 O ALA A 6 0.816 4.395 -4.632 1.00 0.00 O ATOM 75 CB ALA A 6 2.761 5.644 -2.982 1.00 0.00 C ATOM 0 H ALA A 6 1.498 5.683 -0.802 1.00 0.00 H new ATOM 0 HA ALA A 6 1.082 6.926 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.055 5.536 -4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.343 6.443 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.948 4.709 -2.454 1.00 0.00 H new ATOM 81 N LYS A 7 -0.639 4.492 -2.993 1.00 0.00 N ATOM 82 CA LYS A 7 -1.479 3.434 -3.595 1.00 0.00 C ATOM 83 C LYS A 7 -0.677 2.160 -3.825 1.00 0.00 C ATOM 84 O LYS A 7 0.508 2.186 -4.091 1.00 0.00 O ATOM 85 CB LYS A 7 -2.044 3.915 -4.919 1.00 0.00 C ATOM 86 CG LYS A 7 -3.547 3.714 -4.873 1.00 0.00 C ATOM 87 CD LYS A 7 -4.023 3.071 -6.177 1.00 0.00 C ATOM 88 CE LYS A 7 -4.719 1.746 -5.868 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.802 0.927 -7.111 1.00 0.00 N ATOM 0 H LYS A 7 -0.988 4.868 -2.112 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.291 3.214 -2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.802 4.966 -5.080 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.608 3.357 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.813 3.081 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.047 4.671 -4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.708 3.741 -6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.176 2.903 -6.842 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.168 1.204 -5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.718 1.931 -5.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.276 0.025 -6.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.345 1.444 -7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.843 0.740 -7.468 1.00 0.00 H new ATOM 103 N CYS A 8 -1.329 1.038 -3.744 1.00 0.00 N ATOM 104 CA CYS A 8 -0.616 -0.249 -3.984 1.00 0.00 C ATOM 105 C CYS A 8 -1.655 -1.292 -4.421 1.00 0.00 C ATOM 106 O CYS A 8 -2.839 -1.025 -4.445 1.00 0.00 O ATOM 107 CB CYS A 8 0.137 -0.678 -2.691 1.00 0.00 C ATOM 108 SG CYS A 8 -0.334 -2.348 -2.131 1.00 0.00 S ATOM 0 H CYS A 8 -2.321 0.953 -3.523 1.00 0.00 H new ATOM 0 HA CYS A 8 0.131 -0.147 -4.771 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.211 -0.649 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.071 0.040 -1.898 1.00 0.00 H new ATOM 113 N SER A 9 -1.227 -2.478 -4.750 1.00 0.00 N ATOM 114 CA SER A 9 -2.197 -3.525 -5.166 1.00 0.00 C ATOM 115 C SER A 9 -2.602 -4.330 -3.940 1.00 0.00 C ATOM 116 O SER A 9 -3.767 -4.478 -3.628 1.00 0.00 O ATOM 117 CB SER A 9 -1.540 -4.453 -6.187 1.00 0.00 C ATOM 118 OG SER A 9 -2.175 -4.290 -7.448 1.00 0.00 O ATOM 0 H SER A 9 -0.249 -2.766 -4.749 1.00 0.00 H new ATOM 0 HA SER A 9 -3.075 -3.060 -5.615 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.477 -4.226 -6.270 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.620 -5.489 -5.858 1.00 0.00 H new ATOM 0 HG SER A 9 -1.754 -4.883 -8.105 1.00 0.00 H new ATOM 124 N ARG A 10 -1.638 -4.839 -3.242 1.00 0.00 N ATOM 125 CA ARG A 10 -1.925 -5.639 -2.018 1.00 0.00 C ATOM 126 C ARG A 10 -0.700 -6.485 -1.675 1.00 0.00 C ATOM 127 O ARG A 10 -0.522 -7.573 -2.187 1.00 0.00 O ATOM 128 CB ARG A 10 -3.126 -6.554 -2.269 1.00 0.00 C ATOM 129 CG ARG A 10 -3.039 -7.130 -3.682 1.00 0.00 C ATOM 130 CD ARG A 10 -3.779 -8.467 -3.738 1.00 0.00 C ATOM 131 NE ARG A 10 -3.441 -9.161 -5.014 1.00 0.00 N ATOM 132 CZ ARG A 10 -3.726 -10.425 -5.171 1.00 0.00 C ATOM 133 NH1 ARG A 10 -4.323 -11.088 -4.216 1.00 0.00 N ATOM 134 NH2 ARG A 10 -3.415 -11.027 -6.285 1.00 0.00 N ATOM 0 H ARG A 10 -0.648 -4.737 -3.465 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.154 -4.969 -1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.142 -7.361 -1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.054 -5.995 -2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.474 -6.432 -4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.996 -7.268 -3.966 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.498 -9.088 -2.887 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.855 -8.304 -3.673 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.985 -8.646 -5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.568 -10.618 -3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.544 -12.076 -4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.950 -10.510 -7.031 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.637 -12.015 -6.410 1.00 0.00 H new ATOM 148 N LEU A 11 0.148 -5.987 -0.818 1.00 0.00 N ATOM 149 CA LEU A 11 1.370 -6.753 -0.438 1.00 0.00 C ATOM 150 C LEU A 11 2.294 -6.866 -1.651 1.00 0.00 C ATOM 151 O LEU A 11 2.680 -7.946 -2.053 1.00 0.00 O ATOM 152 CB LEU A 11 0.978 -8.156 0.038 1.00 0.00 C ATOM 153 CG LEU A 11 0.909 -8.178 1.566 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.538 -8.398 2.009 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.781 -9.320 2.097 1.00 0.00 C ATOM 0 H LEU A 11 0.048 -5.080 -0.363 1.00 0.00 H new ATOM 0 HA LEU A 11 1.885 -6.232 0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.013 -8.438 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.706 -8.887 -0.314 1.00 0.00 H new ATOM 0 HG LEU A 11 1.269 -7.228 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.587 -8.414 3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.162 -7.589 1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.898 -9.349 1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.734 -9.338 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.418 -10.269 1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.813 -9.167 1.781 1.00 0.00 H new ATOM 167 N MET A 12 2.652 -5.756 -2.239 1.00 0.00 N ATOM 168 CA MET A 12 3.552 -5.796 -3.426 1.00 0.00 C ATOM 169 C MET A 12 4.986 -5.493 -2.988 1.00 0.00 C ATOM 170 O MET A 12 5.922 -5.637 -3.749 1.00 0.00 O ATOM 171 CB MET A 12 3.096 -4.751 -4.446 1.00 0.00 C ATOM 172 CG MET A 12 1.834 -5.248 -5.156 1.00 0.00 C ATOM 173 SD MET A 12 2.011 -5.002 -6.940 1.00 0.00 S ATOM 174 CE MET A 12 1.179 -6.521 -7.464 1.00 0.00 C ATOM 0 H MET A 12 2.360 -4.823 -1.948 1.00 0.00 H new ATOM 0 HA MET A 12 3.513 -6.786 -3.880 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.896 -3.803 -3.947 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.887 -4.568 -5.173 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.673 -6.304 -4.938 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.961 -4.709 -4.788 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.031 -6.501 -8.544 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.792 -7.382 -7.198 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.212 -6.597 -6.966 1.00 0.00 H new ATOM 184 N TYR A 13 5.168 -5.075 -1.764 1.00 0.00 N ATOM 185 CA TYR A 13 6.539 -4.765 -1.274 1.00 0.00 C ATOM 186 C TYR A 13 7.066 -3.513 -1.980 1.00 0.00 C ATOM 187 O TYR A 13 8.251 -3.367 -2.203 1.00 0.00 O ATOM 188 CB TYR A 13 7.467 -5.947 -1.567 1.00 0.00 C ATOM 189 CG TYR A 13 6.808 -7.225 -1.113 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.291 -7.323 0.184 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.716 -8.314 -1.988 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.679 -8.509 0.605 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.106 -9.500 -1.567 1.00 0.00 C ATOM 194 CZ TYR A 13 5.587 -9.598 -0.269 1.00 0.00 C ATOM 195 OH TYR A 13 4.985 -10.768 0.146 1.00 0.00 O ATOM 0 H TYR A 13 4.423 -4.935 -1.082 1.00 0.00 H new ATOM 0 HA TYR A 13 6.507 -4.587 -0.199 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.685 -5.996 -2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.419 -5.813 -1.053 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.364 -6.484 0.860 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.116 -8.238 -2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.278 -8.584 1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.035 -10.340 -2.242 1.00 0.00 H new ATOM 0 HH TYR A 13 5.004 -11.422 -0.583 1.00 0.00 H new ATOM 205 N ASP A 14 6.194 -2.607 -2.325 1.00 0.00 N ATOM 206 CA ASP A 14 6.645 -1.364 -3.009 1.00 0.00 C ATOM 207 C ASP A 14 6.770 -0.245 -1.974 1.00 0.00 C ATOM 208 O ASP A 14 7.651 0.590 -2.047 1.00 0.00 O ATOM 209 CB ASP A 14 5.622 -0.963 -4.074 1.00 0.00 C ATOM 210 CG ASP A 14 5.777 -1.871 -5.298 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.890 -1.992 -5.783 1.00 0.00 O ATOM 212 OD2 ASP A 14 4.781 -2.426 -5.729 1.00 0.00 O ATOM 0 H ASP A 14 5.189 -2.674 -2.163 1.00 0.00 H new ATOM 0 HA ASP A 14 7.610 -1.536 -3.486 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.612 -1.045 -3.673 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.768 0.079 -4.360 1.00 0.00 H new ATOM 217 N CYS A 15 5.897 -0.227 -1.006 1.00 0.00 N ATOM 218 CA CYS A 15 5.959 0.828 0.041 1.00 0.00 C ATOM 219 C CYS A 15 7.330 0.844 0.678 1.00 0.00 C ATOM 220 O CYS A 15 7.816 -0.137 1.205 1.00 0.00 O ATOM 221 CB CYS A 15 4.907 0.560 1.114 1.00 0.00 C ATOM 222 SG CYS A 15 3.305 0.272 0.328 1.00 0.00 S ATOM 0 H CYS A 15 5.140 -0.901 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 15 5.764 1.794 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.193 -0.307 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.843 1.408 1.795 1.00 0.00 H new ATOM 227 N CYS A 16 7.943 1.976 0.626 1.00 0.00 N ATOM 228 CA CYS A 16 9.283 2.141 1.213 1.00 0.00 C ATOM 229 C CYS A 16 9.213 1.901 2.724 1.00 0.00 C ATOM 230 O CYS A 16 10.221 1.753 3.385 1.00 0.00 O ATOM 231 CB CYS A 16 9.735 3.566 0.940 1.00 0.00 C ATOM 232 SG CYS A 16 11.436 3.542 0.342 1.00 0.00 S ATOM 0 H CYS A 16 7.562 2.816 0.190 1.00 0.00 H new ATOM 0 HA CYS A 16 9.984 1.429 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.083 4.032 0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.664 4.163 1.849 1.00 0.00 H new ATOM 237 N THR A 17 8.028 1.866 3.274 1.00 0.00 N ATOM 238 CA THR A 17 7.894 1.645 4.743 1.00 0.00 C ATOM 239 C THR A 17 6.642 0.814 5.033 1.00 0.00 C ATOM 240 O THR A 17 5.698 0.807 4.267 1.00 0.00 O ATOM 241 CB THR A 17 7.776 2.996 5.451 1.00 0.00 C ATOM 242 OG1 THR A 17 7.895 2.806 6.855 1.00 0.00 O ATOM 243 CG2 THR A 17 6.417 3.623 5.134 1.00 0.00 C ATOM 0 H THR A 17 7.149 1.981 2.770 1.00 0.00 H new ATOM 0 HA THR A 17 8.773 1.112 5.106 1.00 0.00 H new ATOM 0 HB THR A 17 8.570 3.658 5.105 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.821 3.671 7.310 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.334 4.585 5.639 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.326 3.769 4.058 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.622 2.962 5.479 1.00 0.00 H new ATOM 251 N GLY A 18 6.627 0.119 6.138 1.00 0.00 N ATOM 252 CA GLY A 18 5.438 -0.709 6.491 1.00 0.00 C ATOM 253 C GLY A 18 4.925 -1.437 5.247 1.00 0.00 C ATOM 254 O GLY A 18 5.686 -1.827 4.386 1.00 0.00 O ATOM 0 H GLY A 18 7.390 0.089 6.814 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.703 -1.432 7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.652 -0.076 6.903 1.00 0.00 H new ATOM 258 N SER A 19 3.636 -1.623 5.149 1.00 0.00 N ATOM 259 CA SER A 19 3.071 -2.327 3.963 1.00 0.00 C ATOM 260 C SER A 19 1.873 -1.537 3.426 1.00 0.00 C ATOM 261 O SER A 19 1.658 -0.397 3.790 1.00 0.00 O ATOM 262 CB SER A 19 2.614 -3.727 4.374 1.00 0.00 C ATOM 263 OG SER A 19 1.694 -3.623 5.453 1.00 0.00 O ATOM 0 H SER A 19 2.950 -1.318 5.839 1.00 0.00 H new ATOM 0 HA SER A 19 3.833 -2.406 3.188 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.146 -4.232 3.529 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.472 -4.330 4.670 1.00 0.00 H new ATOM 0 HG SER A 19 1.398 -4.519 5.718 1.00 0.00 H new ATOM 269 N CYS A 20 1.092 -2.131 2.565 1.00 0.00 N ATOM 270 CA CYS A 20 -0.090 -1.411 2.010 1.00 0.00 C ATOM 271 C CYS A 20 -1.152 -1.257 3.098 1.00 0.00 C ATOM 272 O CYS A 20 -1.529 -2.211 3.750 1.00 0.00 O ATOM 273 CB CYS A 20 -0.687 -2.210 0.853 1.00 0.00 C ATOM 274 SG CYS A 20 0.597 -2.597 -0.358 1.00 0.00 S ATOM 0 H CYS A 20 1.221 -3.083 2.222 1.00 0.00 H new ATOM 0 HA CYS A 20 0.228 -0.430 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.134 -3.131 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.485 -1.638 0.379 1.00 0.00 H new ATOM 279 N ARG A 21 -1.645 -0.067 3.293 1.00 0.00 N ATOM 280 CA ARG A 21 -2.685 0.146 4.326 1.00 0.00 C ATOM 281 C ARG A 21 -3.989 0.550 3.648 1.00 0.00 C ATOM 282 O ARG A 21 -4.043 1.496 2.888 1.00 0.00 O ATOM 283 CB ARG A 21 -2.233 1.254 5.266 1.00 0.00 C ATOM 284 CG ARG A 21 -2.954 1.112 6.600 1.00 0.00 C ATOM 285 CD ARG A 21 -2.015 0.460 7.613 1.00 0.00 C ATOM 286 NE ARG A 21 -2.579 -0.858 8.040 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.824 -0.970 8.433 1.00 0.00 C ATOM 288 NH1 ARG A 21 -4.556 0.092 8.639 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.321 -2.153 8.669 1.00 0.00 N ATOM 0 H ARG A 21 -1.369 0.768 2.777 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.840 -0.772 4.893 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.155 1.201 5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.447 2.228 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.274 2.090 6.960 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.853 0.508 6.478 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.028 0.320 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.888 1.111 8.478 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.983 -1.686 8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.160 1.021 8.494 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.524 -0.007 8.945 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.741 -2.983 8.547 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.289 -2.248 8.975 1.00 0.00 H new ATOM 303 N SER A 22 -5.041 -0.162 3.916 1.00 0.00 N ATOM 304 CA SER A 22 -6.352 0.172 3.287 1.00 0.00 C ATOM 305 C SER A 22 -6.214 0.163 1.759 1.00 0.00 C ATOM 306 O SER A 22 -7.060 0.668 1.051 1.00 0.00 O ATOM 307 CB SER A 22 -6.797 1.560 3.747 1.00 0.00 C ATOM 308 OG SER A 22 -8.161 1.507 4.145 1.00 0.00 O ATOM 0 H SER A 22 -5.054 -0.965 4.545 1.00 0.00 H new ATOM 0 HA SER A 22 -7.093 -0.570 3.586 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.177 1.897 4.577 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.669 2.282 2.940 1.00 0.00 H new ATOM 0 HG SER A 22 -8.450 2.395 4.442 1.00 0.00 H new ATOM 314 N GLY A 23 -5.156 -0.409 1.246 1.00 0.00 N ATOM 315 CA GLY A 23 -4.977 -0.448 -0.237 1.00 0.00 C ATOM 316 C GLY A 23 -3.827 0.475 -0.651 1.00 0.00 C ATOM 317 O GLY A 23 -3.101 0.195 -1.584 1.00 0.00 O ATOM 0 H GLY A 23 -4.411 -0.849 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.769 -1.468 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.898 -0.139 -0.731 1.00 0.00 H new ATOM 321 N LYS A 24 -3.658 1.575 0.030 1.00 0.00 N ATOM 322 CA LYS A 24 -2.560 2.517 -0.330 1.00 0.00 C ATOM 323 C LYS A 24 -1.322 2.207 0.510 1.00 0.00 C ATOM 324 O LYS A 24 -1.386 1.493 1.488 1.00 0.00 O ATOM 325 CB LYS A 24 -3.008 3.956 -0.064 1.00 0.00 C ATOM 326 CG LYS A 24 -4.407 4.176 -0.642 1.00 0.00 C ATOM 327 CD LYS A 24 -5.348 4.650 0.465 1.00 0.00 C ATOM 328 CE LYS A 24 -6.573 3.734 0.523 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.623 4.359 1.377 1.00 0.00 N ATOM 0 H LYS A 24 -4.234 1.863 0.821 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.320 2.401 -1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.012 4.154 1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.304 4.655 -0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.369 4.915 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.781 3.250 -1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.830 4.643 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.658 5.678 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.960 3.564 -0.481 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.293 2.761 0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.455 3.736 1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.251 4.500 2.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.897 5.278 0.974 1.00 0.00 H new ATOM 343 N CYS A 25 -0.191 2.738 0.135 1.00 0.00 N ATOM 344 CA CYS A 25 1.048 2.469 0.912 1.00 0.00 C ATOM 345 C CYS A 25 0.913 3.060 2.316 1.00 0.00 C ATOM 346 O CYS A 25 -0.012 3.795 2.597 1.00 0.00 O ATOM 347 CB CYS A 25 2.245 3.106 0.202 1.00 0.00 C ATOM 348 SG CYS A 25 3.048 1.884 -0.863 1.00 0.00 S ATOM 0 H CYS A 25 -0.073 3.346 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 25 1.201 1.392 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.916 3.959 -0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.956 3.485 0.937 1.00 0.00 H new