USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 158:sc= 1.37 (180deg=-0.376) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= 1.1 (180deg=0.341) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00203) USER MOD Single : A 11 THR OG1 : rot 49:sc= 0.456 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 SER OG : rot 180:sc= 0.388 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= 0.924 (180deg=0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.864 -2.391 10.300 1.00 0.00 N ATOM 2 CA CYS A 1 8.600 -1.883 10.854 1.00 0.00 C ATOM 3 C CYS A 1 8.859 -0.883 11.968 1.00 0.00 C ATOM 4 O CYS A 1 9.707 -0.008 11.823 1.00 0.00 O ATOM 5 CB CYS A 1 7.477 -2.927 11.024 1.00 0.00 C ATOM 6 SG CYS A 1 7.664 -4.109 12.383 1.00 0.00 S ATOM 0 H1 CYS A 1 9.661 -3.072 9.541 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.418 -1.599 9.916 1.00 0.00 H new ATOM 0 H3 CYS A 1 10.408 -2.861 11.051 1.00 0.00 H new ATOM 0 HA CYS A 1 8.105 -1.286 10.088 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.536 -2.395 11.163 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.391 -3.489 10.094 1.00 0.00 H new ATOM 13 N LYS A 2 8.049 -0.970 13.001 1.00 0.00 N ATOM 14 CA LYS A 2 7.625 0.108 13.862 1.00 0.00 C ATOM 15 C LYS A 2 7.116 -0.492 15.173 1.00 0.00 C ATOM 16 O LYS A 2 7.051 -1.712 15.314 1.00 0.00 O ATOM 17 CB LYS A 2 6.422 0.738 13.134 1.00 0.00 C ATOM 18 CG LYS A 2 6.286 2.235 13.386 1.00 0.00 C ATOM 19 CD LYS A 2 7.463 2.847 12.609 1.00 0.00 C ATOM 20 CE LYS A 2 7.118 4.249 12.094 1.00 0.00 C ATOM 21 NZ LYS A 2 6.161 4.193 10.971 1.00 0.00 N ATOM 0 H LYS A 2 7.641 -1.862 13.279 1.00 0.00 H new ATOM 0 HA LYS A 2 8.424 0.820 14.068 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.522 0.564 12.063 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.508 0.237 13.455 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.329 2.616 13.028 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.344 2.468 14.449 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.340 2.899 13.254 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.723 2.202 11.770 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.695 4.842 12.905 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.029 4.754 11.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.669 5.105 10.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.673 3.995 10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.466 3.439 11.144 1.00 0.00 H new ATOM 35 N GLY A 3 6.623 0.367 16.064 1.00 0.00 N ATOM 36 CA GLY A 3 5.622 -0.065 17.043 1.00 0.00 C ATOM 37 C GLY A 3 4.944 1.130 17.718 1.00 0.00 C ATOM 38 O GLY A 3 4.721 2.149 17.066 1.00 0.00 O ATOM 0 H GLY A 3 6.893 1.348 16.130 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.870 -0.680 16.549 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.097 -0.690 17.799 1.00 0.00 H new ATOM 42 N LYS A 4 4.530 0.974 18.980 1.00 0.00 N ATOM 43 CA LYS A 4 3.476 1.766 19.570 1.00 0.00 C ATOM 44 C LYS A 4 3.731 3.271 19.702 1.00 0.00 C ATOM 45 O LYS A 4 4.862 3.748 19.719 1.00 0.00 O ATOM 46 CB LYS A 4 3.040 1.148 20.913 1.00 0.00 C ATOM 47 CG LYS A 4 2.316 -0.204 20.802 1.00 0.00 C ATOM 48 CD LYS A 4 0.914 -0.147 20.157 1.00 0.00 C ATOM 49 CE LYS A 4 -0.241 0.277 21.088 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.297 1.723 21.381 1.00 0.00 N ATOM 0 H LYS A 4 4.929 0.284 19.617 1.00 0.00 H new ATOM 0 HA LYS A 4 2.665 1.722 18.844 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.922 1.020 21.540 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.385 1.853 21.424 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.938 -0.885 20.221 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.222 -0.631 21.800 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.950 0.546 19.317 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.683 -1.131 19.749 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.185 -0.025 20.634 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.151 -0.267 22.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.246 1.971 21.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.409 1.957 22.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.093 2.261 20.515 1.00 0.00 H new ATOM 64 N GLY A 5 2.604 3.989 19.741 1.00 0.00 N ATOM 65 CA GLY A 5 2.390 5.429 19.734 1.00 0.00 C ATOM 66 C GLY A 5 3.258 6.186 18.732 1.00 0.00 C ATOM 67 O GLY A 5 3.421 7.398 18.856 1.00 0.00 O ATOM 0 H GLY A 5 1.708 3.504 19.784 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.341 5.628 19.513 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.584 5.819 20.733 1.00 0.00 H new ATOM 71 N ALA A 6 3.771 5.506 17.703 1.00 0.00 N ATOM 72 CA ALA A 6 4.397 6.163 16.578 1.00 0.00 C ATOM 73 C ALA A 6 3.408 7.164 15.954 1.00 0.00 C ATOM 74 O ALA A 6 2.226 6.829 15.841 1.00 0.00 O ATOM 75 CB ALA A 6 4.786 5.065 15.598 1.00 0.00 C ATOM 0 H ALA A 6 3.759 4.488 17.637 1.00 0.00 H new ATOM 0 HA ALA A 6 5.281 6.730 16.870 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.265 5.509 14.726 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.478 4.375 16.081 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.893 4.523 15.285 1.00 0.00 H new ATOM 81 N PRO A 7 3.842 8.388 15.604 1.00 0.00 N ATOM 82 CA PRO A 7 2.964 9.429 15.091 1.00 0.00 C ATOM 83 C PRO A 7 2.411 9.002 13.733 1.00 0.00 C ATOM 84 O PRO A 7 3.176 8.741 12.809 1.00 0.00 O ATOM 85 CB PRO A 7 3.800 10.703 15.007 1.00 0.00 C ATOM 86 CG PRO A 7 5.229 10.186 14.906 1.00 0.00 C ATOM 87 CD PRO A 7 5.212 8.864 15.671 1.00 0.00 C ATOM 0 HA PRO A 7 2.103 9.604 15.737 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.529 11.304 14.139 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.662 11.332 15.886 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.526 10.040 13.867 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.937 10.889 15.344 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.899 8.145 15.225 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.527 9.006 16.705 1.00 0.00 H new ATOM 95 N CYS A 8 1.087 8.890 13.627 1.00 0.00 N ATOM 96 CA CYS A 8 0.443 8.148 12.564 1.00 0.00 C ATOM 97 C CYS A 8 -0.335 9.068 11.648 1.00 0.00 C ATOM 98 O CYS A 8 -0.537 10.254 11.895 1.00 0.00 O ATOM 99 CB CYS A 8 -0.513 7.108 13.162 1.00 0.00 C ATOM 100 SG CYS A 8 -2.195 7.750 13.392 1.00 0.00 S ATOM 0 H CYS A 8 0.435 9.317 14.284 1.00 0.00 H new ATOM 0 HA CYS A 8 1.220 7.652 11.982 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.548 6.236 12.509 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.123 6.772 14.123 1.00 0.00 H new ATOM 105 N ARG A 9 -0.770 8.443 10.566 1.00 0.00 N ATOM 106 CA ARG A 9 -1.409 9.029 9.431 1.00 0.00 C ATOM 107 C ARG A 9 -2.492 7.981 9.160 1.00 0.00 C ATOM 108 O ARG A 9 -2.243 7.074 8.374 1.00 0.00 O ATOM 109 CB ARG A 9 -0.329 9.137 8.336 1.00 0.00 C ATOM 110 CG ARG A 9 1.122 9.267 8.846 1.00 0.00 C ATOM 111 CD ARG A 9 2.080 9.200 7.649 1.00 0.00 C ATOM 112 NE ARG A 9 2.201 7.810 7.161 1.00 0.00 N ATOM 113 CZ ARG A 9 2.945 6.850 7.739 1.00 0.00 C ATOM 114 NH1 ARG A 9 3.734 7.166 8.767 1.00 0.00 N ATOM 115 NH2 ARG A 9 2.873 5.588 7.312 1.00 0.00 N ATOM 0 H ARG A 9 -0.671 7.433 10.465 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.838 10.027 9.521 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.394 8.256 7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.555 10.001 7.711 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.251 10.209 9.379 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.346 8.468 9.553 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.716 9.843 6.848 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.061 9.577 7.939 1.00 0.00 H new ATOM 0 HE ARG A 9 1.680 7.559 6.321 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.769 8.127 9.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.303 6.447 9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.250 5.345 6.542 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.441 4.866 7.756 1.00 0.00 H new ATOM 129 N LYS A 10 -3.593 8.000 9.933 1.00 0.00 N ATOM 130 CA LYS A 10 -4.386 6.782 10.266 1.00 0.00 C ATOM 131 C LYS A 10 -4.447 5.745 9.143 1.00 0.00 C ATOM 132 O LYS A 10 -3.981 4.613 9.268 1.00 0.00 O ATOM 133 CB LYS A 10 -5.793 7.157 10.781 1.00 0.00 C ATOM 134 CG LYS A 10 -5.845 7.801 12.183 1.00 0.00 C ATOM 135 CD LYS A 10 -5.892 9.338 12.172 1.00 0.00 C ATOM 136 CE LYS A 10 -7.300 9.932 12.332 1.00 0.00 C ATOM 137 NZ LYS A 10 -8.291 9.411 11.372 1.00 0.00 N ATOM 0 H LYS A 10 -3.965 8.854 10.348 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.844 6.288 11.073 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.249 7.845 10.069 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.407 6.257 10.792 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.722 7.426 12.710 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.971 7.480 12.750 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.259 9.714 12.976 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.464 9.696 11.235 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.653 9.733 13.344 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.240 11.015 12.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.208 9.873 11.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.972 9.608 10.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.393 8.384 11.501 1.00 0.00 H new ATOM 151 N THR A 11 -5.016 6.178 8.042 1.00 0.00 N ATOM 152 CA THR A 11 -5.229 5.372 6.852 1.00 0.00 C ATOM 153 C THR A 11 -3.924 4.823 6.246 1.00 0.00 C ATOM 154 O THR A 11 -3.891 3.660 5.849 1.00 0.00 O ATOM 155 CB THR A 11 -6.059 6.182 5.846 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.581 7.510 5.778 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.523 6.245 6.292 1.00 0.00 C ATOM 0 H THR A 11 -5.357 7.134 7.942 1.00 0.00 H new ATOM 0 HA THR A 11 -5.787 4.479 7.135 1.00 0.00 H new ATOM 0 HB THR A 11 -5.976 5.692 4.876 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.607 7.502 5.666 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.099 6.822 5.569 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.928 5.235 6.355 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.585 6.722 7.270 1.00 0.00 H new ATOM 165 N MET A 12 -2.832 5.600 6.185 1.00 0.00 N ATOM 166 CA MET A 12 -1.578 5.192 5.540 1.00 0.00 C ATOM 167 C MET A 12 -0.715 4.324 6.489 1.00 0.00 C ATOM 168 O MET A 12 0.499 4.539 6.546 1.00 0.00 O ATOM 169 CB MET A 12 -0.743 6.423 5.035 1.00 0.00 C ATOM 170 CG MET A 12 -1.498 7.564 4.296 1.00 0.00 C ATOM 171 SD MET A 12 -2.455 8.678 5.358 1.00 0.00 S ATOM 172 CE MET A 12 -3.127 9.812 4.123 1.00 0.00 C ATOM 0 H MET A 12 -2.796 6.537 6.586 1.00 0.00 H new ATOM 0 HA MET A 12 -1.857 4.596 4.671 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.238 6.860 5.897 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.033 6.049 4.367 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.772 8.156 3.739 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.173 7.117 3.566 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.743 10.563 4.616 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.309 10.303 3.596 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.735 9.255 3.410 1.00 0.00 H new ATOM 182 N TYR A 13 -1.330 3.364 7.206 1.00 0.00 N ATOM 183 CA TYR A 13 -0.689 2.266 7.968 1.00 0.00 C ATOM 184 C TYR A 13 0.731 2.603 8.491 1.00 0.00 C ATOM 185 O TYR A 13 1.725 2.206 7.886 1.00 0.00 O ATOM 186 CB TYR A 13 -0.754 0.936 7.205 1.00 0.00 C ATOM 187 CG TYR A 13 -1.784 -0.065 7.728 1.00 0.00 C ATOM 188 CD1 TYR A 13 -3.133 0.268 7.558 1.00 0.00 C ATOM 189 CD2 TYR A 13 -1.444 -1.195 8.510 1.00 0.00 C ATOM 190 CE1 TYR A 13 -4.151 -0.544 8.084 1.00 0.00 C ATOM 191 CE2 TYR A 13 -2.463 -1.999 9.054 1.00 0.00 C ATOM 192 CZ TYR A 13 -3.813 -1.688 8.825 1.00 0.00 C ATOM 193 OH TYR A 13 -4.791 -2.465 9.368 1.00 0.00 O ATOM 0 H TYR A 13 -2.347 3.329 7.275 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.282 2.143 8.874 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.974 1.146 6.158 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.231 0.469 7.236 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.395 1.163 7.014 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.407 -1.439 8.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.188 -0.290 7.920 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.205 -2.861 9.652 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.383 -3.216 9.847 1.00 0.00 H new ATOM 203 N ASP A 14 0.864 3.315 9.622 1.00 0.00 N ATOM 204 CA ASP A 14 2.205 3.614 10.156 1.00 0.00 C ATOM 205 C ASP A 14 2.931 2.406 10.789 1.00 0.00 C ATOM 206 O ASP A 14 4.157 2.389 10.903 1.00 0.00 O ATOM 207 CB ASP A 14 2.101 4.800 11.110 1.00 0.00 C ATOM 208 CG ASP A 14 3.461 5.164 11.670 1.00 0.00 C ATOM 209 OD1 ASP A 14 4.202 5.880 10.960 1.00 0.00 O ATOM 210 OD2 ASP A 14 3.822 4.618 12.729 1.00 0.00 O ATOM 0 H ASP A 14 0.087 3.685 10.170 1.00 0.00 H new ATOM 0 HA ASP A 14 2.843 3.874 9.311 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.678 5.657 10.586 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.420 4.557 11.926 1.00 0.00 H new ATOM 215 N CYS A 15 2.169 1.410 11.230 1.00 0.00 N ATOM 216 CA CYS A 15 2.511 0.461 12.292 1.00 0.00 C ATOM 217 C CYS A 15 2.757 -0.941 11.685 1.00 0.00 C ATOM 218 O CYS A 15 2.176 -1.273 10.655 1.00 0.00 O ATOM 219 CB CYS A 15 1.304 0.387 13.218 1.00 0.00 C ATOM 220 SG CYS A 15 0.431 1.945 13.520 1.00 0.00 S ATOM 0 H CYS A 15 1.245 1.231 10.837 1.00 0.00 H new ATOM 0 HA CYS A 15 3.410 0.779 12.820 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.595 -0.328 12.800 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.632 -0.013 14.177 1.00 0.00 H new ATOM 225 N CYS A 16 3.548 -1.793 12.348 1.00 0.00 N ATOM 226 CA CYS A 16 3.866 -3.180 11.926 1.00 0.00 C ATOM 227 C CYS A 16 2.623 -4.068 11.747 1.00 0.00 C ATOM 228 O CYS A 16 2.633 -5.029 10.983 1.00 0.00 O ATOM 229 CB CYS A 16 4.671 -3.897 13.034 1.00 0.00 C ATOM 230 SG CYS A 16 5.855 -5.125 12.431 1.00 0.00 S ATOM 0 H CYS A 16 4.004 -1.536 13.223 1.00 0.00 H new ATOM 0 HA CYS A 16 4.401 -3.066 10.983 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.209 -3.149 13.616 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.973 -4.387 13.712 1.00 0.00 H new ATOM 235 N SER A 17 1.620 -3.820 12.587 1.00 0.00 N ATOM 236 CA SER A 17 0.653 -4.798 13.077 1.00 0.00 C ATOM 237 C SER A 17 -0.626 -4.157 13.604 1.00 0.00 C ATOM 238 O SER A 17 -1.582 -3.901 12.875 1.00 0.00 O ATOM 239 CB SER A 17 1.344 -5.716 14.100 1.00 0.00 C ATOM 240 OG SER A 17 1.969 -4.944 15.114 1.00 0.00 O ATOM 0 H SER A 17 1.452 -2.886 12.962 1.00 0.00 H new ATOM 0 HA SER A 17 0.315 -5.410 12.240 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.612 -6.390 14.546 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.086 -6.337 13.598 1.00 0.00 H new ATOM 0 HG SER A 17 2.403 -5.541 15.759 1.00 0.00 H new ATOM 246 N GLY A 18 -0.597 -3.919 14.903 1.00 0.00 N ATOM 247 CA GLY A 18 -1.557 -3.093 15.621 1.00 0.00 C ATOM 248 C GLY A 18 -1.497 -1.706 14.992 1.00 0.00 C ATOM 249 O GLY A 18 -0.507 -1.399 14.343 1.00 0.00 O ATOM 0 H GLY A 18 0.122 -4.310 15.512 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.561 -3.510 15.543 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.312 -3.048 16.682 1.00 0.00 H new ATOM 253 N SER A 19 -2.535 -0.885 15.109 1.00 0.00 N ATOM 254 CA SER A 19 -2.830 0.102 14.073 1.00 0.00 C ATOM 255 C SER A 19 -3.347 1.393 14.715 1.00 0.00 C ATOM 256 O SER A 19 -3.685 1.414 15.901 1.00 0.00 O ATOM 257 CB SER A 19 -3.842 -0.577 13.122 1.00 0.00 C ATOM 258 OG SER A 19 -4.708 -1.428 13.857 1.00 0.00 O ATOM 0 H SER A 19 -3.180 -0.881 15.899 1.00 0.00 H new ATOM 0 HA SER A 19 -1.952 0.404 13.503 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.424 0.181 12.597 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.311 -1.153 12.364 1.00 0.00 H new ATOM 0 HG SER A 19 -5.346 -1.852 13.246 1.00 0.00 H new ATOM 264 N CYS A 20 -3.332 2.512 13.981 1.00 0.00 N ATOM 265 CA CYS A 20 -3.709 3.788 14.568 1.00 0.00 C ATOM 266 C CYS A 20 -5.184 3.866 14.959 1.00 0.00 C ATOM 267 O CYS A 20 -6.033 4.255 14.157 1.00 0.00 O ATOM 268 CB CYS A 20 -3.316 4.956 13.674 1.00 0.00 C ATOM 269 SG CYS A 20 -3.082 6.418 14.692 1.00 0.00 S ATOM 0 H CYS A 20 -3.067 2.554 12.997 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.143 3.863 15.497 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.399 4.724 13.132 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.090 5.136 12.928 1.00 0.00 H new ATOM 274 N GLY A 21 -5.467 3.544 16.220 1.00 0.00 N ATOM 275 CA GLY A 21 -6.769 3.750 16.875 1.00 0.00 C ATOM 276 C GLY A 21 -7.160 5.242 16.974 1.00 0.00 C ATOM 277 O GLY A 21 -7.421 5.715 18.078 1.00 0.00 O ATOM 0 H GLY A 21 -4.777 3.118 16.839 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.539 3.213 16.320 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.739 3.320 17.876 1.00 0.00 H new ATOM 281 N ARG A 22 -7.225 6.001 15.865 1.00 0.00 N ATOM 282 CA ARG A 22 -7.858 7.316 15.756 1.00 0.00 C ATOM 283 C ARG A 22 -6.982 8.441 16.321 1.00 0.00 C ATOM 284 O ARG A 22 -6.713 9.421 15.633 1.00 0.00 O ATOM 285 CB ARG A 22 -9.288 7.345 16.333 1.00 0.00 C ATOM 286 CG ARG A 22 -10.168 6.117 16.035 1.00 0.00 C ATOM 287 CD ARG A 22 -10.176 5.644 14.574 1.00 0.00 C ATOM 288 NE ARG A 22 -10.694 6.671 13.657 1.00 0.00 N ATOM 289 CZ ARG A 22 -10.689 6.576 12.318 1.00 0.00 C ATOM 290 NH1 ARG A 22 -10.121 5.526 11.720 1.00 0.00 N ATOM 291 NH2 ARG A 22 -11.227 7.541 11.572 1.00 0.00 N ATOM 0 H ARG A 22 -6.817 5.694 14.982 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.958 7.507 14.688 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.218 7.462 17.414 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.794 8.230 15.949 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.833 5.292 16.663 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.192 6.347 16.329 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.163 5.373 14.277 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.785 4.744 14.489 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.086 7.518 14.069 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.689 4.792 12.281 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.120 5.458 10.702 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.645 8.357 12.018 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.220 7.463 10.555 1.00 0.00 H new ATOM 305 N ARG A 23 -6.486 8.281 17.549 1.00 0.00 N ATOM 306 CA ARG A 23 -5.824 9.276 18.396 1.00 0.00 C ATOM 307 C ARG A 23 -4.511 9.860 17.832 1.00 0.00 C ATOM 308 O ARG A 23 -3.803 10.577 18.547 1.00 0.00 O ATOM 309 CB ARG A 23 -5.579 8.615 19.760 1.00 0.00 C ATOM 310 CG ARG A 23 -4.503 7.524 19.673 1.00 0.00 C ATOM 311 CD ARG A 23 -4.568 6.592 20.883 1.00 0.00 C ATOM 312 NE ARG A 23 -3.403 5.694 20.892 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.234 5.903 21.516 1.00 0.00 C ATOM 314 NH1 ARG A 23 -2.074 6.901 22.390 1.00 0.00 N ATOM 315 NH2 ARG A 23 -1.201 5.114 21.241 1.00 0.00 N ATOM 0 H ARG A 23 -6.542 7.376 18.016 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.484 10.141 18.461 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.273 9.372 20.482 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.509 8.181 20.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.638 6.947 18.758 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.517 7.985 19.617 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.593 7.178 21.802 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.487 6.007 20.853 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.493 4.822 20.370 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.852 7.527 22.597 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.174 7.037 22.850 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.302 4.360 20.562 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.307 5.263 21.709 1.00 0.00 H new ATOM 329 N GLY A 24 -4.154 9.539 16.583 1.00 0.00 N ATOM 330 CA GLY A 24 -3.041 10.160 15.865 1.00 0.00 C ATOM 331 C GLY A 24 -1.687 9.527 16.180 1.00 0.00 C ATOM 332 O GLY A 24 -0.651 10.016 15.731 1.00 0.00 O ATOM 0 H GLY A 24 -4.640 8.828 16.036 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.226 10.090 14.793 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.005 11.221 16.114 1.00 0.00 H new ATOM 336 N LYS A 25 -1.686 8.440 16.955 1.00 0.00 N ATOM 337 CA LYS A 25 -0.467 7.781 17.403 1.00 0.00 C ATOM 338 C LYS A 25 -0.831 6.295 17.456 1.00 0.00 C ATOM 339 O LYS A 25 -1.984 5.979 17.758 1.00 0.00 O ATOM 340 CB LYS A 25 0.014 8.249 18.774 1.00 0.00 C ATOM 341 CG LYS A 25 -0.401 9.699 19.058 1.00 0.00 C ATOM 342 CD LYS A 25 -0.110 10.076 20.504 1.00 0.00 C ATOM 343 CE LYS A 25 -0.996 11.244 20.980 1.00 0.00 C ATOM 344 NZ LYS A 25 -2.442 10.945 20.869 1.00 0.00 N ATOM 0 H LYS A 25 -2.540 7.993 17.289 1.00 0.00 H new ATOM 0 HA LYS A 25 0.356 8.010 16.726 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.395 7.596 19.545 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.099 8.164 18.827 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.134 10.372 18.388 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.464 9.824 18.853 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.274 9.210 21.146 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.940 10.352 20.604 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.756 11.478 22.017 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.766 12.132 20.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.979 11.595 21.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.747 11.065 19.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.618 9.965 21.169 1.00 0.00 H new ATOM 358 N CYS A 26 0.114 5.411 17.133 1.00 0.00 N ATOM 359 CA CYS A 26 -0.273 3.984 16.897 1.00 0.00 C ATOM 360 C CYS A 26 -0.998 3.409 18.122 1.00 0.00 C ATOM 361 O CYS A 26 -0.470 3.473 19.237 1.00 0.00 O ATOM 362 CB CYS A 26 0.727 2.860 16.454 1.00 0.00 C ATOM 363 SG CYS A 26 -0.169 1.653 15.464 1.00 0.00 S ATOM 0 H CYS A 26 1.106 5.622 17.028 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.845 4.171 15.988 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.547 3.289 15.878 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.168 2.380 17.328 1.00 0.00 H new HETATM 368 N NH2 A 27 -2.144 2.759 17.925 1.00 0.00 N TER 371 NH2 A 27