USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 140 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 176:sc= 0 (180deg=-0.00527) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -1.763 -4.345 -11.386 1.00 0.00 N ATOM 40 CA CYS A 3 -2.920 -3.403 -11.311 1.00 0.00 C ATOM 41 C CYS A 3 -3.701 -3.650 -10.019 1.00 0.00 C ATOM 42 O CYS A 3 -3.616 -2.888 -9.077 1.00 0.00 O ATOM 43 CB CYS A 3 -3.848 -3.630 -12.517 1.00 0.00 C ATOM 44 SG CYS A 3 -3.566 -2.687 -14.031 1.00 0.00 S ATOM 0 HA CYS A 3 -2.550 -2.378 -11.322 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.799 -4.688 -12.775 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.868 -3.429 -12.189 1.00 0.00 H new ATOM 49 N CYS A 4 -4.438 -4.730 -10.032 1.00 0.00 N ATOM 50 CA CYS A 4 -5.267 -5.123 -8.861 1.00 0.00 C ATOM 51 C CYS A 4 -4.424 -5.809 -7.781 1.00 0.00 C ATOM 52 O CYS A 4 -4.936 -6.168 -6.738 1.00 0.00 O ATOM 53 CB CYS A 4 -6.362 -6.057 -9.372 1.00 0.00 C ATOM 54 SG CYS A 4 -7.274 -5.536 -10.847 1.00 0.00 S ATOM 0 H CYS A 4 -4.499 -5.368 -10.825 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.702 -4.238 -8.397 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.909 -7.026 -9.580 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.081 -6.207 -8.566 1.00 0.00 H new ATOM 59 N THR A 5 -3.154 -5.968 -8.065 1.00 0.00 N ATOM 60 CA THR A 5 -2.238 -6.619 -7.086 1.00 0.00 C ATOM 61 C THR A 5 -2.139 -5.690 -5.851 1.00 0.00 C ATOM 62 O THR A 5 -1.894 -4.511 -6.016 1.00 0.00 O ATOM 63 CB THR A 5 -0.856 -6.824 -7.775 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.024 -7.410 -6.782 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.154 -5.502 -8.151 1.00 0.00 C ATOM 0 H THR A 5 -2.714 -5.673 -8.937 1.00 0.00 H new ATOM 0 HA THR A 5 -2.601 -7.594 -6.761 1.00 0.00 H new ATOM 0 HB THR A 5 -1.011 -7.407 -8.683 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.868 -7.568 -7.155 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.802 -5.720 -8.626 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.783 -4.940 -8.842 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.015 -4.911 -7.251 1.00 0.00 H new ATOM 103 N ARG A 8 -3.886 -2.117 -4.521 1.00 0.00 N ATOM 104 CA ARG A 8 -4.353 -1.764 -5.898 1.00 0.00 C ATOM 105 C ARG A 8 -3.818 -0.392 -6.340 1.00 0.00 C ATOM 106 O ARG A 8 -3.769 0.537 -5.556 1.00 0.00 O ATOM 107 CB ARG A 8 -5.889 -1.741 -5.913 1.00 0.00 C ATOM 108 CG ARG A 8 -6.451 -3.173 -5.771 1.00 0.00 C ATOM 109 CD ARG A 8 -7.735 -3.305 -6.609 1.00 0.00 C ATOM 110 NE ARG A 8 -8.196 -4.723 -6.533 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.102 -5.067 -5.659 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.361 -4.995 -5.995 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.719 -5.470 -4.479 1.00 0.00 N ATOM 0 HA ARG A 8 -3.974 -2.513 -6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.258 -1.117 -5.099 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.243 -1.295 -6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.711 -3.900 -6.103 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.663 -3.390 -4.724 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.506 -2.634 -6.232 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.544 -3.022 -7.644 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.803 -5.422 -7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.623 -4.674 -6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.083 -5.260 -5.325 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.725 -5.512 -4.252 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.413 -5.743 -3.783 1.00 0.00 H new ATOM 127 N LYS A 9 -3.434 -0.320 -7.589 1.00 0.00 N ATOM 128 CA LYS A 9 -2.890 0.944 -8.171 1.00 0.00 C ATOM 129 C LYS A 9 -4.017 1.712 -8.873 1.00 0.00 C ATOM 130 O LYS A 9 -4.254 2.870 -8.587 1.00 0.00 O ATOM 131 CB LYS A 9 -1.775 0.579 -9.175 1.00 0.00 C ATOM 132 CG LYS A 9 -0.882 1.813 -9.442 1.00 0.00 C ATOM 133 CD LYS A 9 0.256 1.878 -8.395 1.00 0.00 C ATOM 134 CE LYS A 9 0.862 3.298 -8.364 1.00 0.00 C ATOM 135 NZ LYS A 9 0.313 4.064 -7.209 1.00 0.00 N ATOM 0 H LYS A 9 -3.476 -1.101 -8.243 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.479 1.579 -7.387 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.172 -0.239 -8.780 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.215 0.229 -10.109 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.461 1.757 -10.446 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.481 2.722 -9.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.129 1.616 -7.410 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.029 1.149 -8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.948 3.237 -8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.637 3.818 -9.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.727 5.018 -7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.721 4.136 -7.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.549 3.573 -6.323 1.00 0.00 H new ATOM 149 N CYS A 10 -4.668 1.016 -9.773 1.00 0.00 N ATOM 150 CA CYS A 10 -5.804 1.577 -10.575 1.00 0.00 C ATOM 151 C CYS A 10 -5.476 2.897 -11.299 1.00 0.00 C ATOM 152 O CYS A 10 -6.364 3.625 -11.702 1.00 0.00 O ATOM 153 CB CYS A 10 -7.010 1.769 -9.630 1.00 0.00 C ATOM 154 SG CYS A 10 -7.651 0.275 -8.836 1.00 0.00 S ATOM 0 H CYS A 10 -4.450 0.044 -9.993 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.026 0.865 -11.370 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.725 2.475 -8.850 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.819 2.229 -10.197 1.00 0.00 H new ATOM 159 N LYS A 11 -4.202 3.160 -11.445 1.00 0.00 N ATOM 160 CA LYS A 11 -3.738 4.407 -12.129 1.00 0.00 C ATOM 161 C LYS A 11 -3.713 4.188 -13.648 1.00 0.00 C ATOM 162 O LYS A 11 -4.055 5.069 -14.413 1.00 0.00 O ATOM 163 CB LYS A 11 -2.321 4.756 -11.633 1.00 0.00 C ATOM 164 CG LYS A 11 -2.377 5.340 -10.198 1.00 0.00 C ATOM 165 CD LYS A 11 -2.317 6.881 -10.256 1.00 0.00 C ATOM 166 CE LYS A 11 -2.219 7.436 -8.827 1.00 0.00 C ATOM 167 NZ LYS A 11 -1.985 8.907 -8.871 1.00 0.00 N ATOM 0 H LYS A 11 -3.451 2.554 -11.114 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.421 5.225 -11.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.695 3.864 -11.645 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.860 5.477 -12.308 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.294 5.021 -9.702 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.545 4.957 -9.607 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.457 7.202 -10.843 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.205 7.273 -10.751 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.137 7.221 -8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.406 6.945 -8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.920 9.277 -7.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.098 9.102 -9.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.774 9.369 -9.366 1.00 0.00 H new ATOM 181 N ASP A 12 -3.305 3.003 -14.024 1.00 0.00 N ATOM 182 CA ASP A 12 -3.218 2.626 -15.464 1.00 0.00 C ATOM 183 C ASP A 12 -4.582 2.453 -16.140 1.00 0.00 C ATOM 184 O ASP A 12 -5.532 1.961 -15.560 1.00 0.00 O ATOM 185 CB ASP A 12 -2.433 1.319 -15.573 1.00 0.00 C ATOM 186 CG ASP A 12 -1.010 1.512 -15.026 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.873 1.385 -13.819 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.143 1.775 -15.844 1.00 0.00 O ATOM 0 H ASP A 12 -3.023 2.266 -13.378 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.720 3.445 -15.983 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.942 0.532 -15.016 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.391 0.997 -16.613 1.00 0.00 H new ATOM 193 N ARG A 13 -4.615 2.871 -17.380 1.00 0.00 N ATOM 194 CA ARG A 13 -5.862 2.781 -18.204 1.00 0.00 C ATOM 195 C ARG A 13 -6.299 1.320 -18.415 1.00 0.00 C ATOM 196 O ARG A 13 -7.387 1.075 -18.891 1.00 0.00 O ATOM 197 CB ARG A 13 -5.603 3.456 -19.569 1.00 0.00 C ATOM 198 CG ARG A 13 -4.291 2.927 -20.201 1.00 0.00 C ATOM 199 CD ARG A 13 -4.292 3.221 -21.708 1.00 0.00 C ATOM 200 NE ARG A 13 -5.171 2.217 -22.377 1.00 0.00 N ATOM 201 CZ ARG A 13 -4.902 1.835 -23.597 1.00 0.00 C ATOM 202 NH1 ARG A 13 -3.903 1.019 -23.797 1.00 0.00 N ATOM 203 NH2 ARG A 13 -5.641 2.283 -24.574 1.00 0.00 N ATOM 0 H ARG A 13 -3.816 3.279 -17.866 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.668 3.289 -17.675 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.440 3.263 -20.240 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.541 4.537 -19.440 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.431 3.401 -19.728 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.199 1.855 -20.029 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.655 4.231 -21.898 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.279 3.166 -22.107 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.977 1.832 -21.885 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.347 0.690 -23.008 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.678 0.710 -24.743 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.413 2.920 -24.379 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.447 1.996 -25.533 1.00 0.00 H new ATOM 217 N ARG A 14 -5.436 0.402 -18.054 1.00 0.00 N ATOM 218 CA ARG A 14 -5.721 -1.053 -18.196 1.00 0.00 C ATOM 219 C ARG A 14 -6.470 -1.606 -16.966 1.00 0.00 C ATOM 220 O ARG A 14 -7.217 -2.559 -17.082 1.00 0.00 O ATOM 221 CB ARG A 14 -4.376 -1.789 -18.390 1.00 0.00 C ATOM 222 CG ARG A 14 -3.549 -1.732 -17.080 1.00 0.00 C ATOM 223 CD ARG A 14 -2.044 -1.754 -17.375 1.00 0.00 C ATOM 224 NE ARG A 14 -1.637 -3.176 -17.550 1.00 0.00 N ATOM 225 CZ ARG A 14 -0.531 -3.610 -17.006 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.577 -3.532 -17.688 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.573 -4.104 -15.800 1.00 0.00 N ATOM 0 H ARG A 14 -4.521 0.611 -17.656 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.368 -1.213 -19.058 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.557 -2.826 -18.671 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.815 -1.331 -19.205 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.801 -0.827 -16.526 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.810 -2.578 -16.444 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.822 -1.179 -18.274 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.487 -1.295 -16.558 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.221 -3.811 -18.094 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.570 -3.138 -18.629 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.451 -3.865 -17.281 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.459 -4.147 -15.297 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.280 -4.448 -15.360 1.00 0.00 H new ATOM 241 N CYS A 15 -6.247 -0.992 -15.828 1.00 0.00 N ATOM 242 CA CYS A 15 -6.912 -1.434 -14.563 1.00 0.00 C ATOM 243 C CYS A 15 -8.292 -0.790 -14.384 1.00 0.00 C ATOM 244 O CYS A 15 -9.230 -1.428 -13.944 1.00 0.00 O ATOM 245 CB CYS A 15 -6.043 -1.051 -13.368 1.00 0.00 C ATOM 246 SG CYS A 15 -4.255 -0.850 -13.556 1.00 0.00 S ATOM 0 H CYS A 15 -5.623 -0.192 -15.722 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.039 -2.515 -14.623 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.432 -0.111 -12.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.202 -1.808 -12.600 1.00 0.00 H new ATOM 251 N LYS A 16 -8.360 0.470 -14.732 1.00 0.00 N ATOM 252 CA LYS A 16 -9.637 1.242 -14.619 1.00 0.00 C ATOM 253 C LYS A 16 -10.898 0.528 -15.185 1.00 0.00 C ATOM 254 O LYS A 16 -11.926 0.592 -14.539 1.00 0.00 O ATOM 255 CB LYS A 16 -9.424 2.604 -15.328 1.00 0.00 C ATOM 256 CG LYS A 16 -8.525 3.503 -14.434 1.00 0.00 C ATOM 257 CD LYS A 16 -8.017 4.723 -15.237 1.00 0.00 C ATOM 258 CE LYS A 16 -9.138 5.772 -15.387 1.00 0.00 C ATOM 259 NZ LYS A 16 -8.872 6.623 -16.580 1.00 0.00 N ATOM 0 H LYS A 16 -7.572 1.006 -15.096 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.851 1.356 -13.556 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.957 2.453 -16.301 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.383 3.090 -15.507 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.088 3.841 -13.564 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.678 2.926 -14.062 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.159 5.167 -14.732 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.676 4.402 -16.221 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.103 5.275 -15.490 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.192 6.391 -14.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.629 7.329 -16.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.959 7.108 -16.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.841 6.027 -17.432 1.00 0.00 H new ATOM 288 N MET A 18 -11.214 -2.719 -15.608 1.00 0.00 N ATOM 289 CA MET A 18 -11.354 -3.987 -14.825 1.00 0.00 C ATOM 290 C MET A 18 -12.158 -3.734 -13.546 1.00 0.00 C ATOM 291 O MET A 18 -11.919 -2.796 -12.815 1.00 0.00 O ATOM 292 CB MET A 18 -9.951 -4.528 -14.467 1.00 0.00 C ATOM 293 CG MET A 18 -9.511 -5.564 -15.517 1.00 0.00 C ATOM 294 SD MET A 18 -9.557 -7.306 -15.025 1.00 0.00 S ATOM 295 CE MET A 18 -11.337 -7.585 -15.216 1.00 0.00 C ATOM 0 HA MET A 18 -11.884 -4.723 -15.429 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.234 -3.708 -14.428 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.968 -4.984 -13.477 1.00 0.00 H new ATOM 0 HG2 MET A 18 -10.143 -5.444 -16.397 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.492 -5.325 -15.822 1.00 0.00 H new ATOM 0 HE1 MET A 18 -11.563 -8.634 -15.025 1.00 0.00 H new ATOM 0 HE2 MET A 18 -11.881 -6.962 -14.507 1.00 0.00 H new ATOM 0 HE3 MET A 18 -11.639 -7.327 -16.231 1.00 0.00 H new ATOM 305 N LYS A 19 -13.098 -4.614 -13.326 1.00 0.00 N ATOM 306 CA LYS A 19 -14.001 -4.543 -12.131 1.00 0.00 C ATOM 307 C LYS A 19 -13.305 -4.277 -10.787 1.00 0.00 C ATOM 308 O LYS A 19 -13.881 -3.635 -9.930 1.00 0.00 O ATOM 309 CB LYS A 19 -14.781 -5.866 -12.038 1.00 0.00 C ATOM 310 CG LYS A 19 -15.718 -6.024 -13.270 1.00 0.00 C ATOM 311 CD LYS A 19 -15.361 -7.303 -14.061 1.00 0.00 C ATOM 312 CE LYS A 19 -15.854 -8.549 -13.300 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.523 -9.781 -14.069 1.00 0.00 N ATOM 0 H LYS A 19 -13.286 -5.405 -13.942 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.646 -3.679 -12.293 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.086 -6.704 -11.991 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.368 -5.887 -11.120 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.756 -6.071 -12.941 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.628 -5.152 -13.917 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.817 -7.267 -15.051 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.283 -7.360 -14.208 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.390 -8.590 -12.314 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.931 -8.487 -13.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.859 -10.616 -13.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.986 -9.744 -15.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.493 -9.844 -14.197 1.00 0.00 H new ATOM 327 N CYS A 20 -12.097 -4.767 -10.638 1.00 0.00 N ATOM 328 CA CYS A 20 -11.337 -4.565 -9.362 1.00 0.00 C ATOM 329 C CYS A 20 -11.188 -3.085 -8.964 1.00 0.00 C ATOM 330 O CYS A 20 -11.002 -2.781 -7.802 1.00 0.00 O ATOM 331 CB CYS A 20 -9.941 -5.194 -9.503 1.00 0.00 C ATOM 332 SG CYS A 20 -8.584 -4.175 -10.132 1.00 0.00 S ATOM 0 H CYS A 20 -11.601 -5.302 -11.351 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.912 -5.047 -8.571 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.646 -5.566 -8.522 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.034 -6.060 -10.158 1.00 0.00 H new ATOM 337 N CYS A 21 -11.275 -2.214 -9.941 1.00 0.00 N ATOM 338 CA CYS A 21 -11.153 -0.743 -9.702 1.00 0.00 C ATOM 339 C CYS A 21 -12.508 -0.113 -10.040 1.00 0.00 C ATOM 340 O CYS A 21 -12.997 0.742 -9.327 1.00 0.00 O ATOM 341 CB CYS A 21 -10.061 -0.175 -10.611 1.00 0.00 C ATOM 342 SG CYS A 21 -8.381 -0.806 -10.379 1.00 0.00 S ATOM 0 H CYS A 21 -11.429 -2.469 -10.917 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.885 -0.529 -8.667 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.352 -0.361 -11.645 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.037 0.906 -10.476 1.00 0.00 H new ATOM 347 N ALA A 22 -13.059 -0.573 -11.135 1.00 0.00 N ATOM 348 CA ALA A 22 -14.382 -0.083 -11.626 1.00 0.00 C ATOM 349 C ALA A 22 -14.847 -0.993 -12.779 1.00 0.00 C ATOM 350 O ALA A 22 -14.059 -1.158 -13.697 1.00 0.00 O ATOM 351 CB ALA A 22 -14.238 1.370 -12.127 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.962 -1.476 -12.678 1.00 0.00 O ATOM 0 H ALA A 22 -12.634 -1.288 -11.725 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.115 -0.107 -10.820 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.203 1.729 -12.486 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.896 2.005 -11.309 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.513 1.404 -12.940 1.00 0.00 H new