USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 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+ 155:sc= -0.0296 (180deg=-0.298) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= 0.115 (180deg=-0.0189) USER MOD Single : A 18 MET CE :methyl 180:sc= -0.014 (180deg=-0.014) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -2.157 -4.479 -11.501 1.00 0.00 N ATOM 40 CA CYS A 3 -2.737 -3.279 -10.820 1.00 0.00 C ATOM 41 C CYS A 3 -3.566 -3.681 -9.602 1.00 0.00 C ATOM 42 O CYS A 3 -3.564 -2.976 -8.616 1.00 0.00 O ATOM 43 CB CYS A 3 -3.644 -2.501 -11.778 1.00 0.00 C ATOM 44 SG CYS A 3 -2.890 -1.194 -12.771 1.00 0.00 S ATOM 0 HA CYS A 3 -1.901 -2.656 -10.503 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.105 -3.216 -12.459 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.448 -2.056 -11.192 1.00 0.00 H new ATOM 49 N CYS A 4 -4.244 -4.795 -9.697 1.00 0.00 N ATOM 50 CA CYS A 4 -5.086 -5.264 -8.559 1.00 0.00 C ATOM 51 C CYS A 4 -4.282 -5.957 -7.447 1.00 0.00 C ATOM 52 O CYS A 4 -4.841 -6.239 -6.406 1.00 0.00 O ATOM 53 CB CYS A 4 -6.141 -6.221 -9.115 1.00 0.00 C ATOM 54 SG CYS A 4 -7.163 -5.629 -10.487 1.00 0.00 S ATOM 0 H CYS A 4 -4.250 -5.402 -10.517 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.542 -4.389 -8.096 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.634 -7.129 -9.440 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.805 -6.502 -8.297 1.00 0.00 H new ATOM 59 N THR A 5 -3.015 -6.209 -7.688 1.00 0.00 N ATOM 60 CA THR A 5 -2.159 -6.881 -6.655 1.00 0.00 C ATOM 61 C THR A 5 -2.096 -5.957 -5.413 1.00 0.00 C ATOM 62 O THR A 5 -1.410 -4.954 -5.462 1.00 0.00 O ATOM 63 CB THR A 5 -0.739 -7.105 -7.239 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.912 -8.148 -8.190 1.00 0.00 O ATOM 65 CG2 THR A 5 0.220 -7.715 -6.198 1.00 0.00 C ATOM 0 H THR A 5 -2.536 -5.977 -8.558 1.00 0.00 H new ATOM 0 HA THR A 5 -2.573 -7.849 -6.372 1.00 0.00 H new ATOM 0 HB THR A 5 -0.341 -6.159 -7.607 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.051 -8.352 -8.612 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.203 -7.856 -6.647 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.304 -7.044 -5.344 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.168 -8.678 -5.866 1.00 0.00 H new ATOM 103 N ARG A 8 -3.936 -2.121 -4.416 1.00 0.00 N ATOM 104 CA ARG A 8 -4.264 -1.873 -5.851 1.00 0.00 C ATOM 105 C ARG A 8 -3.629 -0.581 -6.407 1.00 0.00 C ATOM 106 O ARG A 8 -3.085 0.213 -5.665 1.00 0.00 O ATOM 107 CB ARG A 8 -5.798 -1.825 -5.976 1.00 0.00 C ATOM 108 CG ARG A 8 -6.391 -3.144 -5.414 1.00 0.00 C ATOM 109 CD ARG A 8 -7.754 -3.430 -6.063 1.00 0.00 C ATOM 110 NE ARG A 8 -8.239 -4.753 -5.564 1.00 0.00 N ATOM 111 CZ ARG A 8 -8.866 -4.830 -4.419 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.030 -4.253 -4.299 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.313 -5.480 -3.432 1.00 0.00 N ATOM 0 HA ARG A 8 -3.844 -2.681 -6.449 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.194 -0.970 -5.428 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.087 -1.696 -7.019 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.707 -3.970 -5.607 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.503 -3.069 -4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.467 -2.644 -5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.663 -3.443 -7.149 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.081 -5.596 -6.117 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.435 -3.753 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.535 -4.302 -3.414 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.402 -5.921 -3.559 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.792 -5.547 -2.534 1.00 0.00 H new ATOM 127 N LYS A 9 -3.729 -0.423 -7.707 1.00 0.00 N ATOM 128 CA LYS A 9 -3.164 0.771 -8.413 1.00 0.00 C ATOM 129 C LYS A 9 -4.258 1.530 -9.185 1.00 0.00 C ATOM 130 O LYS A 9 -4.578 2.654 -8.848 1.00 0.00 O ATOM 131 CB LYS A 9 -2.055 0.262 -9.369 1.00 0.00 C ATOM 132 CG LYS A 9 -1.418 1.425 -10.172 1.00 0.00 C ATOM 133 CD LYS A 9 -0.235 2.047 -9.392 1.00 0.00 C ATOM 134 CE LYS A 9 1.089 1.438 -9.885 1.00 0.00 C ATOM 135 NZ LYS A 9 1.398 1.935 -11.256 1.00 0.00 N ATOM 0 H LYS A 9 -4.192 -1.091 -8.323 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.749 1.476 -7.692 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.283 -0.249 -8.793 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.476 -0.470 -10.059 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.070 1.059 -11.138 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.169 2.189 -10.373 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.223 3.128 -9.531 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.355 1.865 -8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.897 1.702 -9.203 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.019 0.350 -9.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.424 1.889 -11.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.909 1.344 -11.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.077 2.920 -11.349 1.00 0.00 H new ATOM 149 N CYS A 10 -4.786 0.885 -10.197 1.00 0.00 N ATOM 150 CA CYS A 10 -5.864 1.475 -11.059 1.00 0.00 C ATOM 151 C CYS A 10 -5.462 2.833 -11.679 1.00 0.00 C ATOM 152 O CYS A 10 -6.308 3.652 -11.989 1.00 0.00 O ATOM 153 CB CYS A 10 -7.130 1.635 -10.199 1.00 0.00 C ATOM 154 SG CYS A 10 -7.700 0.197 -9.262 1.00 0.00 S ATOM 0 H CYS A 10 -4.506 -0.057 -10.471 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.042 0.801 -11.897 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.955 2.447 -9.493 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.942 1.951 -10.854 1.00 0.00 H new ATOM 159 N LYS A 11 -4.176 3.022 -11.843 1.00 0.00 N ATOM 160 CA LYS A 11 -3.634 4.291 -12.429 1.00 0.00 C ATOM 161 C LYS A 11 -3.457 4.213 -13.955 1.00 0.00 C ATOM 162 O LYS A 11 -3.113 5.197 -14.582 1.00 0.00 O ATOM 163 CB LYS A 11 -2.282 4.583 -11.745 1.00 0.00 C ATOM 164 CG LYS A 11 -1.965 6.097 -11.788 1.00 0.00 C ATOM 165 CD LYS A 11 -0.886 6.430 -10.729 1.00 0.00 C ATOM 166 CE LYS A 11 -1.543 6.616 -9.345 1.00 0.00 C ATOM 167 NZ LYS A 11 -0.500 6.582 -8.281 1.00 0.00 N ATOM 0 H LYS A 11 -3.464 2.337 -11.591 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.349 5.094 -12.250 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.311 4.241 -10.710 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.489 4.026 -12.243 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.614 6.378 -12.781 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.869 6.674 -11.595 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.148 5.629 -10.686 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.354 7.338 -11.013 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.079 7.565 -9.311 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.277 5.829 -9.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.948 6.708 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.007 5.666 -8.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.185 7.348 -8.442 1.00 0.00 H new ATOM 181 N ASP A 12 -3.696 3.050 -14.508 1.00 0.00 N ATOM 182 CA ASP A 12 -3.558 2.838 -15.979 1.00 0.00 C ATOM 183 C ASP A 12 -4.932 2.750 -16.657 1.00 0.00 C ATOM 184 O ASP A 12 -5.881 2.271 -16.069 1.00 0.00 O ATOM 185 CB ASP A 12 -2.773 1.546 -16.184 1.00 0.00 C ATOM 186 CG ASP A 12 -1.371 1.692 -15.561 1.00 0.00 C ATOM 187 OD1 ASP A 12 -1.273 1.510 -14.355 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.467 1.981 -16.329 1.00 0.00 O ATOM 0 H ASP A 12 -3.987 2.222 -13.989 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.035 3.680 -16.432 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.301 0.710 -15.725 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.689 1.324 -17.248 1.00 0.00 H new ATOM 193 N ARG A 13 -4.999 3.215 -17.880 1.00 0.00 N ATOM 194 CA ARG A 13 -6.290 3.181 -18.644 1.00 0.00 C ATOM 195 C ARG A 13 -6.811 1.741 -18.795 1.00 0.00 C ATOM 196 O ARG A 13 -8.000 1.536 -18.940 1.00 0.00 O ATOM 197 CB ARG A 13 -6.064 3.799 -20.040 1.00 0.00 C ATOM 198 CG ARG A 13 -6.290 5.326 -19.969 1.00 0.00 C ATOM 199 CD ARG A 13 -6.242 5.928 -21.389 1.00 0.00 C ATOM 200 NE ARG A 13 -4.857 5.783 -21.931 1.00 0.00 N ATOM 201 CZ ARG A 13 -3.925 6.623 -21.571 1.00 0.00 C ATOM 202 NH1 ARG A 13 -3.808 7.751 -22.216 1.00 0.00 N ATOM 203 NH2 ARG A 13 -3.141 6.306 -20.579 1.00 0.00 N ATOM 0 H ARG A 13 -4.212 3.619 -18.387 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.036 3.753 -18.093 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.052 3.586 -20.385 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.747 3.352 -20.762 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.254 5.539 -19.506 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.526 5.787 -19.343 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.956 5.420 -22.038 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.528 6.979 -21.362 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.640 5.028 -22.582 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.439 7.965 -22.988 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.085 8.419 -21.948 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.262 5.414 -20.098 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.407 6.950 -20.283 1.00 0.00 H new ATOM 217 N ARG A 14 -5.896 0.806 -18.753 1.00 0.00 N ATOM 218 CA ARG A 14 -6.223 -0.646 -18.880 1.00 0.00 C ATOM 219 C ARG A 14 -6.679 -1.237 -17.533 1.00 0.00 C ATOM 220 O ARG A 14 -7.388 -2.224 -17.500 1.00 0.00 O ATOM 221 CB ARG A 14 -4.959 -1.375 -19.393 1.00 0.00 C ATOM 222 CG ARG A 14 -5.265 -2.855 -19.763 1.00 0.00 C ATOM 223 CD ARG A 14 -4.371 -3.809 -18.938 1.00 0.00 C ATOM 224 NE ARG A 14 -4.750 -3.699 -17.497 1.00 0.00 N ATOM 225 CZ ARG A 14 -4.279 -4.550 -16.628 1.00 0.00 C ATOM 226 NH1 ARG A 14 -4.738 -5.770 -16.609 1.00 0.00 N ATOM 227 NH2 ARG A 14 -3.358 -4.163 -15.794 1.00 0.00 N ATOM 0 H ARG A 14 -4.902 0.997 -18.632 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.048 -0.776 -19.580 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.567 -0.854 -20.266 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.183 -1.343 -18.628 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.316 -3.075 -19.573 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.093 -3.014 -20.828 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.495 -4.835 -19.283 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.320 -3.552 -19.072 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.379 -2.956 -17.192 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.461 -6.053 -17.271 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.375 -6.441 -15.932 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.013 -3.204 -15.825 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.982 -4.819 -15.110 1.00 0.00 H new ATOM 241 N CYS A 15 -6.254 -0.610 -16.466 1.00 0.00 N ATOM 242 CA CYS A 15 -6.606 -1.057 -15.081 1.00 0.00 C ATOM 243 C CYS A 15 -7.940 -0.464 -14.614 1.00 0.00 C ATOM 244 O CYS A 15 -8.727 -1.146 -13.990 1.00 0.00 O ATOM 245 CB CYS A 15 -5.459 -0.625 -14.186 1.00 0.00 C ATOM 246 SG CYS A 15 -3.855 -1.387 -14.533 1.00 0.00 S ATOM 0 H CYS A 15 -5.660 0.218 -16.497 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.740 -2.138 -15.047 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.350 0.457 -14.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.728 -0.844 -13.153 1.00 0.00 H new ATOM 251 N LYS A 16 -8.147 0.789 -14.927 1.00 0.00 N ATOM 252 CA LYS A 16 -9.406 1.506 -14.547 1.00 0.00 C ATOM 253 C LYS A 16 -10.680 0.642 -14.752 1.00 0.00 C ATOM 254 O LYS A 16 -11.482 0.562 -13.842 1.00 0.00 O ATOM 255 CB LYS A 16 -9.495 2.804 -15.396 1.00 0.00 C ATOM 256 CG LYS A 16 -10.306 3.910 -14.665 1.00 0.00 C ATOM 257 CD LYS A 16 -11.837 3.737 -14.865 1.00 0.00 C ATOM 258 CE LYS A 16 -12.238 3.803 -16.363 1.00 0.00 C ATOM 259 NZ LYS A 16 -12.841 2.509 -16.802 1.00 0.00 N ATOM 0 H LYS A 16 -7.479 1.361 -15.444 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.364 1.734 -13.482 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.491 3.169 -15.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.964 2.581 -16.354 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.074 3.886 -13.600 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.000 4.889 -15.035 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.152 2.781 -14.447 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.365 4.515 -14.314 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.949 4.614 -16.519 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.361 4.027 -16.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.493 2.681 -17.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.087 1.861 -17.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.363 2.083 -16.010 1.00 0.00 H new ATOM 288 N MET A 18 -11.019 -2.603 -15.217 1.00 0.00 N ATOM 289 CA MET A 18 -10.933 -3.942 -14.536 1.00 0.00 C ATOM 290 C MET A 18 -11.923 -4.007 -13.367 1.00 0.00 C ATOM 291 O MET A 18 -12.142 -3.014 -12.709 1.00 0.00 O ATOM 292 CB MET A 18 -9.497 -4.165 -13.999 1.00 0.00 C ATOM 293 CG MET A 18 -8.525 -4.429 -15.150 1.00 0.00 C ATOM 294 SD MET A 18 -6.784 -4.634 -14.698 1.00 0.00 S ATOM 295 CE MET A 18 -6.819 -6.386 -14.242 1.00 0.00 C ATOM 0 HA MET A 18 -11.180 -4.718 -15.260 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.173 -3.289 -13.437 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.488 -5.008 -13.308 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.851 -5.328 -15.674 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.600 -3.603 -15.857 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.823 -6.701 -13.931 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.520 -6.534 -13.420 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.136 -6.979 -15.100 1.00 0.00 H new ATOM 305 N LYS A 19 -12.493 -5.161 -13.133 1.00 0.00 N ATOM 306 CA LYS A 19 -13.480 -5.322 -12.013 1.00 0.00 C ATOM 307 C LYS A 19 -12.984 -4.803 -10.647 1.00 0.00 C ATOM 308 O LYS A 19 -13.781 -4.370 -9.837 1.00 0.00 O ATOM 309 CB LYS A 19 -13.840 -6.819 -11.904 1.00 0.00 C ATOM 310 CG LYS A 19 -14.738 -7.219 -13.107 1.00 0.00 C ATOM 311 CD LYS A 19 -14.256 -8.555 -13.708 1.00 0.00 C ATOM 312 CE LYS A 19 -15.112 -8.890 -14.944 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.688 -10.195 -15.523 1.00 0.00 N ATOM 0 H LYS A 19 -12.318 -6.009 -13.673 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.348 -4.709 -12.257 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.933 -7.423 -11.895 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.361 -7.012 -10.966 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.774 -7.310 -12.782 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.710 -6.438 -13.867 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.205 -8.484 -13.987 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.337 -9.351 -12.968 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.165 -8.932 -14.666 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.011 -8.102 -15.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.272 -10.411 -16.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.688 -10.141 -15.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.807 -10.945 -14.813 1.00 0.00 H new ATOM 327 N CYS A 20 -11.692 -4.854 -10.429 1.00 0.00 N ATOM 328 CA CYS A 20 -11.108 -4.379 -9.141 1.00 0.00 C ATOM 329 C CYS A 20 -10.952 -2.846 -9.045 1.00 0.00 C ATOM 330 O CYS A 20 -10.447 -2.353 -8.055 1.00 0.00 O ATOM 331 CB CYS A 20 -9.731 -5.040 -8.954 1.00 0.00 C ATOM 332 SG CYS A 20 -8.284 -4.186 -9.628 1.00 0.00 S ATOM 0 H CYS A 20 -11.011 -5.210 -11.100 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.807 -4.663 -8.355 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.569 -5.180 -7.885 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.773 -6.033 -9.402 1.00 0.00 H new ATOM 337 N CYS A 21 -11.384 -2.138 -10.063 1.00 0.00 N ATOM 338 CA CYS A 21 -11.279 -0.644 -10.079 1.00 0.00 C ATOM 339 C CYS A 21 -12.572 0.030 -10.563 1.00 0.00 C ATOM 340 O CYS A 21 -12.973 1.042 -10.021 1.00 0.00 O ATOM 341 CB CYS A 21 -10.122 -0.257 -11.000 1.00 0.00 C ATOM 342 SG CYS A 21 -8.500 -0.992 -10.683 1.00 0.00 S ATOM 0 H CYS A 21 -11.812 -2.540 -10.897 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.105 -0.300 -9.059 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.409 -0.510 -12.021 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.011 0.827 -10.959 1.00 0.00 H new ATOM 347 N ALA A 22 -13.168 -0.561 -11.570 1.00 0.00 N ATOM 348 CA ALA A 22 -14.439 -0.067 -12.197 1.00 0.00 C ATOM 349 C ALA A 22 -14.244 1.311 -12.875 1.00 0.00 C ATOM 350 O ALA A 22 -14.215 2.307 -12.168 1.00 0.00 O ATOM 351 CB ALA A 22 -15.544 0.010 -11.098 1.00 0.00 C ATOM 352 OXT ALA A 22 -14.127 1.300 -14.090 1.00 0.00 O ATOM 0 H ALA A 22 -12.806 -1.410 -12.005 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.741 -0.764 -12.978 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.473 0.368 -11.541 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.703 -0.981 -10.672 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.229 0.697 -10.312 1.00 0.00 H new