USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 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+ 166:sc= 0.212 (180deg=-0.0693) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0628) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc=-0.000152 (180deg=-0.087) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -2.151 -4.447 -11.494 1.00 0.00 N ATOM 40 CA CYS A 3 -3.286 -3.486 -11.357 1.00 0.00 C ATOM 41 C CYS A 3 -4.071 -3.705 -10.068 1.00 0.00 C ATOM 42 O CYS A 3 -4.139 -2.831 -9.230 1.00 0.00 O ATOM 43 CB CYS A 3 -4.226 -3.648 -12.551 1.00 0.00 C ATOM 44 SG CYS A 3 -3.840 -2.651 -14.007 1.00 0.00 S ATOM 0 HA CYS A 3 -2.869 -2.479 -11.326 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.230 -4.698 -12.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.238 -3.404 -12.227 1.00 0.00 H new ATOM 49 N CYS A 4 -4.641 -4.873 -9.949 1.00 0.00 N ATOM 50 CA CYS A 4 -5.445 -5.211 -8.739 1.00 0.00 C ATOM 51 C CYS A 4 -4.620 -5.847 -7.617 1.00 0.00 C ATOM 52 O CYS A 4 -5.075 -5.905 -6.490 1.00 0.00 O ATOM 53 CB CYS A 4 -6.555 -6.148 -9.192 1.00 0.00 C ATOM 54 SG CYS A 4 -7.599 -5.562 -10.550 1.00 0.00 S ATOM 0 H CYS A 4 -4.583 -5.616 -10.646 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.843 -4.292 -8.309 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.103 -7.093 -9.492 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.195 -6.359 -8.335 1.00 0.00 H new ATOM 59 N THR A 5 -3.438 -6.303 -7.950 1.00 0.00 N ATOM 60 CA THR A 5 -2.561 -6.940 -6.920 1.00 0.00 C ATOM 61 C THR A 5 -2.275 -5.917 -5.789 1.00 0.00 C ATOM 62 O THR A 5 -1.880 -4.806 -6.081 1.00 0.00 O ATOM 63 CB THR A 5 -1.257 -7.405 -7.629 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.415 -7.881 -6.589 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.467 -6.253 -8.280 1.00 0.00 C ATOM 0 H THR A 5 -3.043 -6.262 -8.889 1.00 0.00 H new ATOM 0 HA THR A 5 -3.041 -7.805 -6.463 1.00 0.00 H new ATOM 0 HB THR A 5 -1.527 -8.124 -8.403 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.432 -8.194 -6.971 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.430 -6.650 -8.756 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.089 -5.763 -9.029 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.182 -5.530 -7.516 1.00 0.00 H new ATOM 103 N ARG A 8 -3.638 -1.924 -4.869 1.00 0.00 N ATOM 104 CA ARG A 8 -4.052 -1.643 -6.281 1.00 0.00 C ATOM 105 C ARG A 8 -3.274 -0.495 -6.971 1.00 0.00 C ATOM 106 O ARG A 8 -2.499 0.211 -6.355 1.00 0.00 O ATOM 107 CB ARG A 8 -5.562 -1.315 -6.278 1.00 0.00 C ATOM 108 CG ARG A 8 -6.377 -2.541 -5.791 1.00 0.00 C ATOM 109 CD ARG A 8 -7.790 -2.498 -6.411 1.00 0.00 C ATOM 110 NE ARG A 8 -8.446 -3.823 -6.197 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.308 -3.983 -5.228 1.00 0.00 C ATOM 112 NH1 ARG A 8 -8.929 -3.783 -3.995 1.00 0.00 N ATOM 113 NH2 ARG A 8 -10.528 -4.339 -5.521 1.00 0.00 N ATOM 0 HA ARG A 8 -3.821 -2.535 -6.863 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.754 -0.461 -5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.882 -1.032 -7.281 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.871 -3.464 -6.075 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.445 -2.537 -4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.380 -1.705 -5.952 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.729 -2.274 -7.476 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.220 -4.606 -6.810 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.968 -3.505 -3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.594 -3.905 -3.231 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.796 -4.488 -6.494 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.214 -4.468 -4.777 1.00 0.00 H new ATOM 127 N LYS A 9 -3.537 -0.367 -8.248 1.00 0.00 N ATOM 128 CA LYS A 9 -2.904 0.670 -9.123 1.00 0.00 C ATOM 129 C LYS A 9 -3.976 1.164 -10.117 1.00 0.00 C ATOM 130 O LYS A 9 -3.704 1.384 -11.282 1.00 0.00 O ATOM 131 CB LYS A 9 -1.706 0.005 -9.860 1.00 0.00 C ATOM 132 CG LYS A 9 -0.728 1.067 -10.426 1.00 0.00 C ATOM 133 CD LYS A 9 0.514 1.223 -9.510 1.00 0.00 C ATOM 134 CE LYS A 9 1.666 1.866 -10.311 1.00 0.00 C ATOM 135 NZ LYS A 9 1.231 3.171 -10.886 1.00 0.00 N ATOM 0 H LYS A 9 -4.196 -0.968 -8.742 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.534 1.523 -8.554 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.173 -0.652 -9.172 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.078 -0.619 -10.673 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.411 0.777 -11.428 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.239 2.025 -10.518 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.267 1.841 -8.647 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.822 0.250 -9.127 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.529 2.016 -9.663 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.981 1.195 -11.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.064 3.700 -11.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.590 3.001 -11.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.735 3.723 -10.158 1.00 0.00 H new ATOM 149 N CYS A 10 -5.174 1.335 -9.610 1.00 0.00 N ATOM 150 CA CYS A 10 -6.336 1.807 -10.436 1.00 0.00 C ATOM 151 C CYS A 10 -6.131 3.104 -11.248 1.00 0.00 C ATOM 152 O CYS A 10 -7.017 3.513 -11.975 1.00 0.00 O ATOM 153 CB CYS A 10 -7.533 1.974 -9.492 1.00 0.00 C ATOM 154 SG CYS A 10 -8.167 0.453 -8.746 1.00 0.00 S ATOM 0 H CYS A 10 -5.402 1.163 -8.631 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.487 1.047 -11.202 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.248 2.657 -8.692 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.343 2.450 -10.044 1.00 0.00 H new ATOM 159 N LYS A 11 -4.979 3.708 -11.113 1.00 0.00 N ATOM 160 CA LYS A 11 -4.669 4.972 -11.852 1.00 0.00 C ATOM 161 C LYS A 11 -4.273 4.642 -13.307 1.00 0.00 C ATOM 162 O LYS A 11 -4.402 5.466 -14.192 1.00 0.00 O ATOM 163 CB LYS A 11 -3.508 5.686 -11.123 1.00 0.00 C ATOM 164 CG LYS A 11 -4.018 6.266 -9.781 1.00 0.00 C ATOM 165 CD LYS A 11 -2.831 6.748 -8.918 1.00 0.00 C ATOM 166 CE LYS A 11 -3.352 7.599 -7.737 1.00 0.00 C ATOM 167 NZ LYS A 11 -4.064 6.744 -6.744 1.00 0.00 N ATOM 0 H LYS A 11 -4.226 3.374 -10.512 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.543 5.623 -11.877 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.693 4.985 -10.942 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.109 6.485 -11.748 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.698 7.096 -9.971 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.584 5.507 -9.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.272 5.891 -8.542 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.143 7.336 -9.526 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.518 8.108 -7.254 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.026 8.371 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.406 7.335 -5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.872 6.277 -7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.411 6.023 -6.376 1.00 0.00 H new ATOM 181 N ASP A 12 -3.813 3.432 -13.496 1.00 0.00 N ATOM 182 CA ASP A 12 -3.378 2.935 -14.836 1.00 0.00 C ATOM 183 C ASP A 12 -4.582 2.608 -15.744 1.00 0.00 C ATOM 184 O ASP A 12 -5.578 2.073 -15.304 1.00 0.00 O ATOM 185 CB ASP A 12 -2.508 1.686 -14.586 1.00 0.00 C ATOM 186 CG ASP A 12 -1.030 2.098 -14.458 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.644 2.450 -13.353 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.363 2.040 -15.476 1.00 0.00 O ATOM 0 H ASP A 12 -3.718 2.744 -12.749 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.812 3.704 -15.361 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.834 1.180 -13.677 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.628 0.978 -15.406 1.00 0.00 H new ATOM 193 N ARG A 13 -4.441 2.945 -17.002 1.00 0.00 N ATOM 194 CA ARG A 13 -5.523 2.695 -18.012 1.00 0.00 C ATOM 195 C ARG A 13 -5.878 1.207 -18.203 1.00 0.00 C ATOM 196 O ARG A 13 -6.890 0.903 -18.803 1.00 0.00 O ATOM 197 CB ARG A 13 -5.070 3.304 -19.361 1.00 0.00 C ATOM 198 CG ARG A 13 -4.925 4.829 -19.163 1.00 0.00 C ATOM 199 CD ARG A 13 -4.762 5.569 -20.496 1.00 0.00 C ATOM 200 NE ARG A 13 -4.575 7.017 -20.168 1.00 0.00 N ATOM 201 CZ ARG A 13 -5.595 7.835 -20.179 1.00 0.00 C ATOM 202 NH1 ARG A 13 -6.482 7.764 -19.224 1.00 0.00 N ATOM 203 NH2 ARG A 13 -5.692 8.702 -21.147 1.00 0.00 N ATOM 0 H ARG A 13 -3.606 3.392 -17.381 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.432 3.165 -17.638 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.123 2.868 -19.679 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.799 3.087 -20.142 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.802 5.212 -18.641 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.062 5.032 -18.528 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.905 5.184 -21.049 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.639 5.426 -21.127 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.646 7.368 -19.934 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.375 7.075 -18.479 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.282 8.397 -19.223 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.980 8.733 -21.877 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.480 9.349 -21.175 1.00 0.00 H new ATOM 217 N ARG A 14 -5.047 0.328 -17.700 1.00 0.00 N ATOM 218 CA ARG A 14 -5.279 -1.141 -17.813 1.00 0.00 C ATOM 219 C ARG A 14 -6.074 -1.619 -16.595 1.00 0.00 C ATOM 220 O ARG A 14 -6.734 -2.638 -16.640 1.00 0.00 O ATOM 221 CB ARG A 14 -3.897 -1.837 -17.908 1.00 0.00 C ATOM 222 CG ARG A 14 -3.470 -1.880 -19.408 1.00 0.00 C ATOM 223 CD ARG A 14 -2.165 -1.094 -19.632 1.00 0.00 C ATOM 224 NE ARG A 14 -2.487 0.361 -19.538 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.757 1.141 -18.790 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.549 1.460 -19.164 1.00 0.00 N ATOM 227 NH2 ARG A 14 -2.250 1.589 -17.674 1.00 0.00 N ATOM 0 H ARG A 14 -4.193 0.578 -17.202 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.859 -1.387 -18.703 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.158 -1.295 -17.319 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.952 -2.846 -17.500 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.334 -2.915 -19.722 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.263 -1.461 -20.028 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.420 -1.369 -18.885 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.740 -1.329 -20.608 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.276 0.744 -20.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.175 1.099 -20.042 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.022 2.070 -18.579 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.196 1.330 -17.394 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.691 2.200 -17.078 1.00 0.00 H new ATOM 241 N CYS A 15 -5.975 -0.849 -15.543 1.00 0.00 N ATOM 242 CA CYS A 15 -6.680 -1.152 -14.270 1.00 0.00 C ATOM 243 C CYS A 15 -8.087 -0.548 -14.284 1.00 0.00 C ATOM 244 O CYS A 15 -9.032 -1.182 -13.856 1.00 0.00 O ATOM 245 CB CYS A 15 -5.854 -0.568 -13.150 1.00 0.00 C ATOM 246 SG CYS A 15 -4.063 -0.788 -13.265 1.00 0.00 S ATOM 0 H CYS A 15 -5.416 0.004 -15.517 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.792 -2.228 -14.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.063 0.500 -13.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.192 -1.009 -12.212 1.00 0.00 H new ATOM 251 N LYS A 16 -8.171 0.665 -14.781 1.00 0.00 N ATOM 252 CA LYS A 16 -9.477 1.404 -14.871 1.00 0.00 C ATOM 253 C LYS A 16 -10.684 0.517 -15.302 1.00 0.00 C ATOM 254 O LYS A 16 -11.719 0.598 -14.669 1.00 0.00 O ATOM 255 CB LYS A 16 -9.308 2.585 -15.884 1.00 0.00 C ATOM 256 CG LYS A 16 -9.239 3.952 -15.141 1.00 0.00 C ATOM 257 CD LYS A 16 -9.513 5.119 -16.134 1.00 0.00 C ATOM 258 CE LYS A 16 -8.198 5.618 -16.762 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.444 6.444 -15.776 1.00 0.00 N ATOM 0 H LYS A 16 -7.370 1.187 -15.137 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.712 1.759 -13.868 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.400 2.439 -16.470 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.143 2.590 -16.585 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.971 3.973 -14.334 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.257 4.077 -14.684 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.192 4.784 -16.918 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.007 5.939 -15.612 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.591 4.769 -17.078 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.412 6.207 -17.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.680 6.954 -16.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.089 7.128 -15.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.037 5.826 -15.045 1.00 0.00 H new ATOM 288 N MET A 18 -10.843 -2.912 -15.373 1.00 0.00 N ATOM 289 CA MET A 18 -10.924 -4.082 -14.428 1.00 0.00 C ATOM 290 C MET A 18 -11.958 -3.874 -13.312 1.00 0.00 C ATOM 291 O MET A 18 -11.987 -2.838 -12.681 1.00 0.00 O ATOM 292 CB MET A 18 -9.546 -4.324 -13.779 1.00 0.00 C ATOM 293 CG MET A 18 -8.511 -4.613 -14.871 1.00 0.00 C ATOM 294 SD MET A 18 -6.814 -4.961 -14.342 1.00 0.00 S ATOM 295 CE MET A 18 -6.929 -6.752 -14.092 1.00 0.00 C ATOM 0 HA MET A 18 -11.236 -4.942 -15.020 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.246 -3.450 -13.201 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.601 -5.162 -13.084 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.864 -5.465 -15.452 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.485 -3.757 -15.545 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.964 -7.136 -13.762 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.683 -6.966 -13.335 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.209 -7.233 -15.029 1.00 0.00 H new ATOM 305 N LYS A 19 -12.781 -4.872 -13.099 1.00 0.00 N ATOM 306 CA LYS A 19 -13.841 -4.799 -12.041 1.00 0.00 C ATOM 307 C LYS A 19 -13.317 -4.296 -10.681 1.00 0.00 C ATOM 308 O LYS A 19 -13.999 -3.554 -10.002 1.00 0.00 O ATOM 309 CB LYS A 19 -14.458 -6.209 -11.864 1.00 0.00 C ATOM 310 CG LYS A 19 -15.828 -6.115 -11.141 1.00 0.00 C ATOM 311 CD LYS A 19 -16.920 -5.623 -12.124 1.00 0.00 C ATOM 312 CE LYS A 19 -18.308 -6.035 -11.604 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.540 -7.482 -11.880 1.00 0.00 N ATOM 0 H LYS A 19 -12.764 -5.748 -13.621 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.584 -4.074 -12.374 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.586 -6.682 -12.838 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.780 -6.840 -11.290 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.103 -7.090 -10.739 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.755 -5.431 -10.295 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.867 -4.539 -12.229 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.751 -6.048 -13.113 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.377 -5.844 -10.533 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.080 -5.435 -12.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.551 -7.699 -11.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.246 -7.701 -12.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.985 -8.056 -11.213 1.00 0.00 H new ATOM 327 N CYS A 20 -12.123 -4.715 -10.337 1.00 0.00 N ATOM 328 CA CYS A 20 -11.491 -4.307 -9.044 1.00 0.00 C ATOM 329 C CYS A 20 -11.370 -2.785 -8.832 1.00 0.00 C ATOM 330 O CYS A 20 -11.104 -2.344 -7.730 1.00 0.00 O ATOM 331 CB CYS A 20 -10.094 -4.953 -8.962 1.00 0.00 C ATOM 332 SG CYS A 20 -8.685 -4.088 -9.696 1.00 0.00 S ATOM 0 H CYS A 20 -11.550 -5.334 -10.910 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.153 -4.655 -8.251 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.868 -5.116 -7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.157 -5.935 -9.430 1.00 0.00 H new ATOM 337 N CYS A 21 -11.567 -2.028 -9.883 1.00 0.00 N ATOM 338 CA CYS A 21 -11.486 -0.537 -9.820 1.00 0.00 C ATOM 339 C CYS A 21 -12.857 -0.002 -10.261 1.00 0.00 C ATOM 340 O CYS A 21 -13.393 0.905 -9.653 1.00 0.00 O ATOM 341 CB CYS A 21 -10.364 -0.075 -10.764 1.00 0.00 C ATOM 342 SG CYS A 21 -8.700 -0.654 -10.349 1.00 0.00 S ATOM 0 H CYS A 21 -11.787 -2.394 -10.809 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.256 -0.167 -8.821 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.603 -0.409 -11.774 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.355 1.015 -10.782 1.00 0.00 H new ATOM 347 N ALA A 22 -13.375 -0.598 -11.311 1.00 0.00 N ATOM 348 CA ALA A 22 -14.709 -0.210 -11.880 1.00 0.00 C ATOM 349 C ALA A 22 -15.784 -0.147 -10.769 1.00 0.00 C ATOM 350 O ALA A 22 -16.514 0.831 -10.766 1.00 0.00 O ATOM 351 CB ALA A 22 -15.114 -1.258 -12.949 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.808 -1.083 -9.986 1.00 0.00 O ATOM 0 H ALA A 22 -12.915 -1.359 -11.811 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.634 0.779 -12.331 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.082 -0.990 -13.373 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.365 -1.279 -13.740 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.180 -2.243 -12.486 1.00 0.00 H new