USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 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+ -105:sc= 0.129 (180deg=0.00459) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= 1.07 (180deg=0.416) USER MOD Single : A 4 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0411) USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0124) USER MOD Single : A 11 THR OG1 : rot 38:sc= 0.413 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= 0.288 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00746) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.567 -1.320 10.744 1.00 0.00 N ATOM 2 CA CYS A 1 8.190 -0.839 10.945 1.00 0.00 C ATOM 3 C CYS A 1 8.135 0.036 12.177 1.00 0.00 C ATOM 4 O CYS A 1 9.097 0.115 12.937 1.00 0.00 O ATOM 5 CB CYS A 1 7.192 -1.986 11.116 1.00 0.00 C ATOM 6 SG CYS A 1 7.541 -2.950 12.606 1.00 0.00 S ATOM 0 H1 CYS A 1 10.005 -0.799 9.958 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.119 -1.166 11.612 1.00 0.00 H new ATOM 0 H3 CYS A 1 9.551 -2.335 10.520 1.00 0.00 H new ATOM 0 HA CYS A 1 7.912 -0.277 10.053 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.180 -1.584 11.170 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.231 -2.637 10.243 1.00 0.00 H new ATOM 13 N LYS A 2 6.993 0.690 12.336 1.00 0.00 N ATOM 14 CA LYS A 2 6.711 1.618 13.412 1.00 0.00 C ATOM 15 C LYS A 2 6.143 0.793 14.573 1.00 0.00 C ATOM 16 O LYS A 2 5.911 -0.408 14.429 1.00 0.00 O ATOM 17 CB LYS A 2 5.678 2.594 12.848 1.00 0.00 C ATOM 18 CG LYS A 2 5.739 4.011 13.400 1.00 0.00 C ATOM 19 CD LYS A 2 6.663 4.845 12.488 1.00 0.00 C ATOM 20 CE LYS A 2 6.292 6.333 12.490 1.00 0.00 C ATOM 21 NZ LYS A 2 4.949 6.586 11.925 1.00 0.00 N ATOM 0 H LYS A 2 6.210 0.582 11.692 1.00 0.00 H new ATOM 0 HA LYS A 2 7.579 2.169 13.774 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.801 2.640 11.766 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.683 2.192 13.039 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.742 4.449 13.433 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.118 4.005 14.422 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.696 4.730 12.817 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.608 4.460 11.470 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.329 6.711 13.512 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.034 6.889 11.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.628 7.535 12.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.992 6.526 10.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.281 5.875 12.285 1.00 0.00 H new ATOM 35 N GLY A 3 5.872 1.436 15.708 1.00 0.00 N ATOM 36 CA GLY A 3 5.265 0.727 16.844 1.00 0.00 C ATOM 37 C GLY A 3 4.521 1.638 17.821 1.00 0.00 C ATOM 38 O GLY A 3 4.082 2.724 17.452 1.00 0.00 O ATOM 0 H GLY A 3 6.057 2.426 15.869 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.572 -0.023 16.462 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.046 0.193 17.385 1.00 0.00 H new ATOM 42 N LYS A 4 4.288 1.146 19.041 1.00 0.00 N ATOM 43 CA LYS A 4 3.194 1.652 19.878 1.00 0.00 C ATOM 44 C LYS A 4 3.343 3.137 20.225 1.00 0.00 C ATOM 45 O LYS A 4 4.440 3.608 20.515 1.00 0.00 O ATOM 46 CB LYS A 4 2.971 0.779 21.143 1.00 0.00 C ATOM 47 CG LYS A 4 1.842 1.309 22.037 1.00 0.00 C ATOM 48 CD LYS A 4 1.472 0.275 23.111 1.00 0.00 C ATOM 49 CE LYS A 4 0.707 0.905 24.285 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.500 1.638 23.857 1.00 0.00 N ATOM 0 H LYS A 4 4.838 0.402 19.470 1.00 0.00 H new ATOM 0 HA LYS A 4 2.292 1.572 19.271 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.739 -0.242 20.839 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.896 0.738 21.719 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.153 2.239 22.512 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.967 1.539 21.429 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.863 -0.510 22.662 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.380 -0.199 23.484 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.420 0.122 24.987 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.369 1.586 24.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.020 1.969 24.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.222 2.455 23.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.109 1.007 23.298 1.00 0.00 H new ATOM 64 N GLY A 5 2.223 3.869 20.153 1.00 0.00 N ATOM 65 CA GLY A 5 2.138 5.319 20.230 1.00 0.00 C ATOM 66 C GLY A 5 3.174 6.063 19.392 1.00 0.00 C ATOM 67 O GLY A 5 3.443 7.231 19.665 1.00 0.00 O ATOM 0 H GLY A 5 1.308 3.435 20.033 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.143 5.629 19.912 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.248 5.621 21.271 1.00 0.00 H new ATOM 71 N ALA A 6 3.720 5.453 18.335 1.00 0.00 N ATOM 72 CA ALA A 6 4.509 6.218 17.386 1.00 0.00 C ATOM 73 C ALA A 6 3.597 7.131 16.550 1.00 0.00 C ATOM 74 O ALA A 6 2.489 6.709 16.222 1.00 0.00 O ATOM 75 CB ALA A 6 5.217 5.212 16.504 1.00 0.00 C ATOM 0 H ALA A 6 3.630 4.459 18.125 1.00 0.00 H new ATOM 0 HA ALA A 6 5.228 6.861 17.894 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.827 5.738 15.769 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.856 4.576 17.117 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.479 4.597 15.989 1.00 0.00 H new ATOM 81 N PRO A 7 4.020 8.357 16.191 1.00 0.00 N ATOM 82 CA PRO A 7 3.182 9.312 15.472 1.00 0.00 C ATOM 83 C PRO A 7 2.860 8.802 14.062 1.00 0.00 C ATOM 84 O PRO A 7 3.766 8.415 13.322 1.00 0.00 O ATOM 85 CB PRO A 7 3.968 10.626 15.445 1.00 0.00 C ATOM 86 CG PRO A 7 5.429 10.168 15.569 1.00 0.00 C ATOM 87 CD PRO A 7 5.330 8.925 16.457 1.00 0.00 C ATOM 0 HA PRO A 7 2.218 9.453 15.961 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.797 11.178 14.521 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.681 11.283 16.266 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.862 9.935 14.596 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.055 10.937 16.021 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.121 8.212 16.223 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.437 9.186 17.510 1.00 0.00 H new ATOM 95 N CYS A 8 1.573 8.772 13.703 1.00 0.00 N ATOM 96 CA CYS A 8 1.027 7.964 12.624 1.00 0.00 C ATOM 97 C CYS A 8 0.166 8.769 11.667 1.00 0.00 C ATOM 98 O CYS A 8 -0.016 9.977 11.793 1.00 0.00 O ATOM 99 CB CYS A 8 0.168 6.869 13.263 1.00 0.00 C ATOM 100 SG CYS A 8 -1.544 7.427 13.478 1.00 0.00 S ATOM 0 H CYS A 8 0.863 9.331 14.176 1.00 0.00 H new ATOM 0 HA CYS A 8 1.854 7.557 12.043 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.187 5.976 12.638 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.588 6.591 14.230 1.00 0.00 H new ATOM 105 N ARG A 9 -0.340 8.036 10.679 1.00 0.00 N ATOM 106 CA ARG A 9 -0.959 8.512 9.480 1.00 0.00 C ATOM 107 C ARG A 9 -2.050 7.457 9.230 1.00 0.00 C ATOM 108 O ARG A 9 -1.819 6.542 8.447 1.00 0.00 O ATOM 109 CB ARG A 9 0.170 8.508 8.431 1.00 0.00 C ATOM 110 CG ARG A 9 1.520 9.051 8.947 1.00 0.00 C ATOM 111 CD ARG A 9 2.604 8.920 7.872 1.00 0.00 C ATOM 112 NE ARG A 9 3.071 7.521 7.825 1.00 0.00 N ATOM 113 CZ ARG A 9 2.714 6.552 6.970 1.00 0.00 C ATOM 114 NH1 ARG A 9 2.027 6.811 5.856 1.00 0.00 N ATOM 115 NH2 ARG A 9 3.030 5.304 7.298 1.00 0.00 N ATOM 0 H ARG A 9 -0.318 7.017 10.715 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.403 9.507 9.485 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.315 7.488 8.074 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.144 9.104 7.574 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.411 10.097 9.235 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.820 8.504 9.841 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.208 9.217 6.901 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.437 9.587 8.094 1.00 0.00 H new ATOM 0 HE ARG A 9 3.754 7.257 8.535 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.758 7.769 5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.771 6.051 5.226 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.524 5.115 8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.778 4.534 6.678 1.00 0.00 H new ATOM 129 N LYS A 10 -3.164 7.506 9.982 1.00 0.00 N ATOM 130 CA LYS A 10 -3.963 6.304 10.345 1.00 0.00 C ATOM 131 C LYS A 10 -4.125 5.294 9.208 1.00 0.00 C ATOM 132 O LYS A 10 -3.453 4.264 9.151 1.00 0.00 O ATOM 133 CB LYS A 10 -5.283 6.694 11.049 1.00 0.00 C ATOM 134 CG LYS A 10 -5.089 7.543 12.321 1.00 0.00 C ATOM 135 CD LYS A 10 -5.428 9.036 12.154 1.00 0.00 C ATOM 136 CE LYS A 10 -6.893 9.345 12.489 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.850 8.590 11.664 1.00 0.00 N ATOM 0 H LYS A 10 -3.542 8.375 10.359 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.378 5.752 11.081 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.907 7.247 10.347 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.825 5.785 11.310 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.710 7.130 13.116 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.053 7.454 12.647 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.778 9.627 12.799 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.221 9.340 11.128 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.073 9.120 13.540 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.072 10.412 12.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.819 8.893 11.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.658 8.770 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.750 7.573 11.859 1.00 0.00 H new ATOM 151 N THR A 11 -5.011 5.616 8.289 1.00 0.00 N ATOM 152 CA THR A 11 -5.275 4.831 7.092 1.00 0.00 C ATOM 153 C THR A 11 -4.048 4.652 6.180 1.00 0.00 C ATOM 154 O THR A 11 -4.003 3.679 5.433 1.00 0.00 O ATOM 155 CB THR A 11 -6.437 5.498 6.342 1.00 0.00 C ATOM 156 OG1 THR A 11 -6.293 6.906 6.388 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.770 5.150 7.009 1.00 0.00 C ATOM 0 H THR A 11 -5.587 6.456 8.352 1.00 0.00 H new ATOM 0 HA THR A 11 -5.537 3.818 7.398 1.00 0.00 H new ATOM 0 HB THR A 11 -6.424 5.140 5.312 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.345 7.141 6.307 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.585 5.630 6.466 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.912 4.069 6.996 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.764 5.503 8.040 1.00 0.00 H new ATOM 165 N MET A 12 -3.043 5.538 6.216 1.00 0.00 N ATOM 166 CA MET A 12 -1.936 5.534 5.252 1.00 0.00 C ATOM 167 C MET A 12 -0.831 4.532 5.642 1.00 0.00 C ATOM 168 O MET A 12 0.347 4.811 5.411 1.00 0.00 O ATOM 169 CB MET A 12 -1.322 6.963 5.041 1.00 0.00 C ATOM 170 CG MET A 12 -2.308 8.139 4.785 1.00 0.00 C ATOM 171 SD MET A 12 -3.356 8.647 6.175 1.00 0.00 S ATOM 172 CE MET A 12 -4.239 10.028 5.415 1.00 0.00 C ATOM 0 H MET A 12 -2.975 6.278 6.915 1.00 0.00 H new ATOM 0 HA MET A 12 -2.368 5.212 4.305 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.729 7.207 5.922 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.634 6.912 4.197 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.728 9.004 4.463 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.957 7.863 3.954 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.931 10.460 6.138 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.524 10.788 5.099 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.796 9.671 4.548 1.00 0.00 H new ATOM 182 N TYR A 13 -1.195 3.360 6.183 1.00 0.00 N ATOM 183 CA TYR A 13 -0.291 2.218 6.369 1.00 0.00 C ATOM 184 C TYR A 13 0.927 2.627 7.223 1.00 0.00 C ATOM 185 O TYR A 13 2.026 2.830 6.701 1.00 0.00 O ATOM 186 CB TYR A 13 0.056 1.570 5.028 1.00 0.00 C ATOM 187 CG TYR A 13 -0.851 0.406 4.647 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.214 0.692 4.536 1.00 0.00 C ATOM 189 CD2 TYR A 13 -0.428 -0.942 4.631 1.00 0.00 C ATOM 190 CE1 TYR A 13 -3.171 -0.327 4.452 1.00 0.00 C ATOM 191 CE2 TYR A 13 -1.379 -1.970 4.487 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.749 -1.666 4.403 1.00 0.00 C ATOM 193 OH TYR A 13 -3.661 -2.673 4.299 1.00 0.00 O ATOM 0 H TYR A 13 -2.144 3.177 6.509 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.797 1.437 6.937 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.005 2.328 4.246 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.087 1.217 5.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.537 1.722 4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.620 -1.183 4.729 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.223 -0.086 4.425 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.054 -2.999 4.441 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.195 -3.535 4.277 1.00 0.00 H new ATOM 203 N ASP A 14 0.725 2.814 8.537 1.00 0.00 N ATOM 204 CA ASP A 14 1.808 3.252 9.432 1.00 0.00 C ATOM 205 C ASP A 14 2.407 2.236 10.416 1.00 0.00 C ATOM 206 O ASP A 14 3.612 2.253 10.649 1.00 0.00 O ATOM 207 CB ASP A 14 1.417 4.569 10.082 1.00 0.00 C ATOM 208 CG ASP A 14 2.643 5.245 10.672 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.449 5.809 9.885 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.790 5.222 11.911 1.00 0.00 O ATOM 0 H ASP A 14 -0.172 2.670 9.001 1.00 0.00 H new ATOM 0 HA ASP A 14 2.668 3.384 8.776 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.951 5.223 9.345 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.678 4.392 10.864 1.00 0.00 H new ATOM 215 N CYS A 15 1.605 1.364 11.012 1.00 0.00 N ATOM 216 CA CYS A 15 2.011 0.524 12.135 1.00 0.00 C ATOM 217 C CYS A 15 2.314 -0.893 11.626 1.00 0.00 C ATOM 218 O CYS A 15 1.781 -1.331 10.610 1.00 0.00 O ATOM 219 CB CYS A 15 0.893 0.464 13.152 1.00 0.00 C ATOM 220 SG CYS A 15 0.156 2.051 13.594 1.00 0.00 S ATOM 0 H CYS A 15 0.637 1.217 10.725 1.00 0.00 H new ATOM 0 HA CYS A 15 2.902 0.945 12.601 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.108 -0.186 12.765 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.276 -0.004 14.059 1.00 0.00 H new ATOM 225 N CYS A 16 3.152 -1.612 12.365 1.00 0.00 N ATOM 226 CA CYS A 16 3.715 -2.929 12.019 1.00 0.00 C ATOM 227 C CYS A 16 2.649 -4.032 11.919 1.00 0.00 C ATOM 228 O CYS A 16 2.867 -5.069 11.297 1.00 0.00 O ATOM 229 CB CYS A 16 4.595 -3.380 13.196 1.00 0.00 C ATOM 230 SG CYS A 16 6.028 -4.374 12.733 1.00 0.00 S ATOM 0 H CYS A 16 3.480 -1.281 13.272 1.00 0.00 H new ATOM 0 HA CYS A 16 4.228 -2.810 11.065 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.941 -2.496 13.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.982 -3.954 13.891 1.00 0.00 H new ATOM 235 N SER A 17 1.571 -3.854 12.680 1.00 0.00 N ATOM 236 CA SER A 17 0.748 -4.909 13.269 1.00 0.00 C ATOM 237 C SER A 17 -0.563 -4.370 13.825 1.00 0.00 C ATOM 238 O SER A 17 -1.582 -4.282 13.143 1.00 0.00 O ATOM 239 CB SER A 17 1.578 -5.689 14.303 1.00 0.00 C ATOM 240 OG SER A 17 2.149 -4.811 15.260 1.00 0.00 O ATOM 0 H SER A 17 1.230 -2.922 12.915 1.00 0.00 H new ATOM 0 HA SER A 17 0.451 -5.609 12.488 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.945 -6.420 14.806 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.367 -6.245 13.797 1.00 0.00 H new ATOM 0 HG SER A 17 2.671 -5.328 15.908 1.00 0.00 H new ATOM 246 N GLY A 18 -0.489 -4.015 15.095 1.00 0.00 N ATOM 247 CA GLY A 18 -1.487 -3.226 15.801 1.00 0.00 C ATOM 248 C GLY A 18 -1.551 -1.868 15.111 1.00 0.00 C ATOM 249 O GLY A 18 -0.618 -1.535 14.392 1.00 0.00 O ATOM 0 H GLY A 18 0.298 -4.278 15.688 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.459 -3.719 15.773 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.217 -3.113 16.851 1.00 0.00 H new ATOM 253 N SER A 19 -2.632 -1.105 15.258 1.00 0.00 N ATOM 254 CA SER A 19 -3.017 -0.109 14.257 1.00 0.00 C ATOM 255 C SER A 19 -3.349 1.235 14.922 1.00 0.00 C ATOM 256 O SER A 19 -3.584 1.305 16.132 1.00 0.00 O ATOM 257 CB SER A 19 -4.221 -0.716 13.508 1.00 0.00 C ATOM 258 OG SER A 19 -4.994 -1.510 14.395 1.00 0.00 O ATOM 0 H SER A 19 -3.258 -1.157 16.061 1.00 0.00 H new ATOM 0 HA SER A 19 -2.208 0.110 13.561 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.837 0.079 13.088 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.872 -1.324 12.673 1.00 0.00 H new ATOM 0 HG SER A 19 -5.757 -1.890 13.913 1.00 0.00 H new ATOM 264 N CYS A 20 -3.308 2.336 14.158 1.00 0.00 N ATOM 265 CA CYS A 20 -3.474 3.658 14.738 1.00 0.00 C ATOM 266 C CYS A 20 -4.919 3.981 15.113 1.00 0.00 C ATOM 267 O CYS A 20 -5.598 4.723 14.413 1.00 0.00 O ATOM 268 CB CYS A 20 -2.869 4.734 13.841 1.00 0.00 C ATOM 269 SG CYS A 20 -2.434 6.163 14.836 1.00 0.00 S ATOM 0 H CYS A 20 -3.162 2.329 13.148 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.922 3.649 15.678 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.985 4.346 13.335 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.580 5.019 13.066 1.00 0.00 H new ATOM 274 N GLY A 21 -5.364 3.447 16.250 1.00 0.00 N ATOM 275 CA GLY A 21 -6.673 3.744 16.854 1.00 0.00 C ATOM 276 C GLY A 21 -6.896 5.258 17.091 1.00 0.00 C ATOM 277 O GLY A 21 -6.762 5.683 18.238 1.00 0.00 O ATOM 0 H GLY A 21 -4.816 2.780 16.793 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.462 3.363 16.206 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.758 3.216 17.804 1.00 0.00 H new ATOM 281 N ARG A 22 -7.240 6.093 16.088 1.00 0.00 N ATOM 282 CA ARG A 22 -7.797 7.441 16.257 1.00 0.00 C ATOM 283 C ARG A 22 -6.747 8.495 16.623 1.00 0.00 C ATOM 284 O ARG A 22 -6.616 9.498 15.928 1.00 0.00 O ATOM 285 CB ARG A 22 -8.969 7.490 17.257 1.00 0.00 C ATOM 286 CG ARG A 22 -10.191 6.633 16.891 1.00 0.00 C ATOM 287 CD ARG A 22 -11.097 7.283 15.832 1.00 0.00 C ATOM 288 NE ARG A 22 -10.690 6.938 14.461 1.00 0.00 N ATOM 289 CZ ARG A 22 -11.103 7.542 13.334 1.00 0.00 C ATOM 290 NH1 ARG A 22 -11.772 8.696 13.382 1.00 0.00 N ATOM 291 NH2 ARG A 22 -10.832 6.999 12.147 1.00 0.00 N ATOM 0 H ARG A 22 -7.132 5.833 15.108 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.186 7.694 15.271 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.604 7.171 18.233 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.292 8.526 17.360 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.850 5.666 16.522 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.775 6.443 17.791 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.127 6.965 15.994 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.075 8.366 15.953 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.031 6.166 14.356 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.976 9.130 14.282 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.080 9.144 12.519 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.311 6.124 12.094 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.146 7.459 11.292 1.00 0.00 H new ATOM 305 N ARG A 23 -6.021 8.302 17.726 1.00 0.00 N ATOM 306 CA ARG A 23 -5.299 9.355 18.441 1.00 0.00 C ATOM 307 C ARG A 23 -4.109 9.961 17.677 1.00 0.00 C ATOM 308 O ARG A 23 -3.389 10.792 18.227 1.00 0.00 O ATOM 309 CB ARG A 23 -4.860 8.807 19.809 1.00 0.00 C ATOM 310 CG ARG A 23 -3.766 7.742 19.671 1.00 0.00 C ATOM 311 CD ARG A 23 -3.458 7.087 21.014 1.00 0.00 C ATOM 312 NE ARG A 23 -2.311 6.170 20.897 1.00 0.00 N ATOM 313 CZ ARG A 23 -1.512 5.801 21.914 1.00 0.00 C ATOM 314 NH1 ARG A 23 -1.451 6.499 23.049 1.00 0.00 N ATOM 315 NH2 ARG A 23 -0.755 4.716 21.804 1.00 0.00 N ATOM 0 H ARG A 23 -5.917 7.384 18.158 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.991 10.189 18.558 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.494 9.626 20.428 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.721 8.379 20.323 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.084 6.982 18.957 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.861 8.197 19.270 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.242 7.855 21.757 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.333 6.540 21.366 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.107 5.786 19.974 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.020 7.338 23.163 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.835 6.194 23.803 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.779 4.162 20.948 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.149 4.436 22.576 1.00 0.00 H new ATOM 329 N GLY A 24 -3.850 9.528 16.439 1.00 0.00 N ATOM 330 CA GLY A 24 -2.733 10.041 15.648 1.00 0.00 C ATOM 331 C GLY A 24 -1.381 9.503 16.120 1.00 0.00 C ATOM 332 O GLY A 24 -0.338 9.917 15.612 1.00 0.00 O ATOM 0 H GLY A 24 -4.405 8.818 15.962 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.881 9.774 14.602 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.725 11.130 15.701 1.00 0.00 H new ATOM 336 N LYS A 25 -1.397 8.554 17.062 1.00 0.00 N ATOM 337 CA LYS A 25 -0.216 7.827 17.495 1.00 0.00 C ATOM 338 C LYS A 25 -0.651 6.363 17.657 1.00 0.00 C ATOM 339 O LYS A 25 -1.785 6.116 18.074 1.00 0.00 O ATOM 340 CB LYS A 25 0.395 8.355 18.791 1.00 0.00 C ATOM 341 CG LYS A 25 0.180 9.851 19.037 1.00 0.00 C ATOM 342 CD LYS A 25 1.198 10.313 20.083 1.00 0.00 C ATOM 343 CE LYS A 25 0.922 11.742 20.572 1.00 0.00 C ATOM 344 NZ LYS A 25 -0.242 11.795 21.477 1.00 0.00 N ATOM 0 H LYS A 25 -2.248 8.271 17.548 1.00 0.00 H new ATOM 0 HA LYS A 25 0.572 7.948 16.752 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.026 7.799 19.628 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.466 8.153 18.781 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.306 10.411 18.110 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.836 10.037 19.386 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.178 9.630 20.933 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.200 10.264 19.658 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.802 12.126 21.088 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.746 12.392 19.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.356 12.763 21.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.099 11.517 20.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.093 11.143 22.273 1.00 0.00 H new ATOM 358 N CYS A 26 0.214 5.419 17.287 1.00 0.00 N ATOM 359 CA CYS A 26 -0.242 4.012 17.049 1.00 0.00 C ATOM 360 C CYS A 26 -0.940 3.485 18.304 1.00 0.00 C ATOM 361 O CYS A 26 -0.459 3.771 19.394 1.00 0.00 O ATOM 362 CB CYS A 26 0.708 2.859 16.571 1.00 0.00 C ATOM 363 SG CYS A 26 -0.224 1.674 15.580 1.00 0.00 S ATOM 0 H CYS A 26 1.212 5.576 17.143 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.841 4.197 16.158 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.529 3.271 15.985 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.151 2.359 17.432 1.00 0.00 H new HETATM 368 N NH2 A 27 -2.001 2.686 18.200 1.00 0.00 N TER 371 NH2 A 27