USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=6 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 Set 1.1: A 9 LYS NZ :NH3+ -159:sc= -0.523 (180deg=-0.587) USER MOD Set 1.2: A 11 LYS NZ :NH3+ -151:sc= -0.391 (180deg=-0.436) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.119) USER MOD Single : A 18 MET CE :methyl -146:sc= -0.303 (180deg=-2.9!) USER MOD Single : A 19 LYS NZ :NH3+ 143:sc= -0.0597 (180deg=-0.47) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -2.692 -3.927 -11.649 1.00 0.00 N ATOM 40 CA CYS A 3 -3.624 -2.878 -11.142 1.00 0.00 C ATOM 41 C CYS A 3 -4.205 -3.277 -9.783 1.00 0.00 C ATOM 42 O CYS A 3 -4.001 -2.602 -8.796 1.00 0.00 O ATOM 43 CB CYS A 3 -4.762 -2.698 -12.144 1.00 0.00 C ATOM 44 SG CYS A 3 -4.365 -2.124 -13.813 1.00 0.00 S ATOM 0 HA CYS A 3 -3.073 -1.945 -11.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.276 -3.655 -12.237 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.474 -1.994 -11.713 1.00 0.00 H new ATOM 49 N CYS A 4 -4.910 -4.379 -9.787 1.00 0.00 N ATOM 50 CA CYS A 4 -5.547 -4.894 -8.544 1.00 0.00 C ATOM 51 C CYS A 4 -4.621 -5.655 -7.591 1.00 0.00 C ATOM 52 O CYS A 4 -5.059 -6.027 -6.518 1.00 0.00 O ATOM 53 CB CYS A 4 -6.703 -5.796 -8.960 1.00 0.00 C ATOM 54 SG CYS A 4 -7.795 -5.180 -10.266 1.00 0.00 S ATOM 0 H CYS A 4 -5.072 -4.952 -10.615 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.869 -4.022 -7.974 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.288 -6.750 -9.287 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.310 -5.998 -8.078 1.00 0.00 H new ATOM 59 N THR A 5 -3.387 -5.874 -7.976 1.00 0.00 N ATOM 60 CA THR A 5 -2.471 -6.617 -7.054 1.00 0.00 C ATOM 61 C THR A 5 -2.264 -5.759 -5.781 1.00 0.00 C ATOM 62 O THR A 5 -1.911 -4.602 -5.895 1.00 0.00 O ATOM 63 CB THR A 5 -1.114 -6.879 -7.776 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.336 -7.615 -6.839 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.294 -5.606 -8.047 1.00 0.00 C ATOM 0 H THR A 5 -2.982 -5.580 -8.865 1.00 0.00 H new ATOM 0 HA THR A 5 -2.899 -7.580 -6.773 1.00 0.00 H new ATOM 0 HB THR A 5 -1.325 -7.362 -8.730 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.540 -7.819 -7.229 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.635 -5.872 -8.551 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.870 -4.930 -8.680 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.066 -5.112 -7.102 1.00 0.00 H new ATOM 103 N ARG A 8 -3.227 -2.262 -4.214 1.00 0.00 N ATOM 104 CA ARG A 8 -3.780 -1.828 -5.536 1.00 0.00 C ATOM 105 C ARG A 8 -3.101 -0.580 -6.133 1.00 0.00 C ATOM 106 O ARG A 8 -2.321 0.094 -5.488 1.00 0.00 O ATOM 107 CB ARG A 8 -5.285 -1.558 -5.356 1.00 0.00 C ATOM 108 CG ARG A 8 -6.064 -2.894 -5.316 1.00 0.00 C ATOM 109 CD ARG A 8 -7.413 -2.718 -6.038 1.00 0.00 C ATOM 110 NE ARG A 8 -8.028 -4.065 -6.213 1.00 0.00 N ATOM 111 CZ ARG A 8 -8.891 -4.509 -5.340 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.110 -4.043 -5.363 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.508 -5.406 -4.473 1.00 0.00 N ATOM 0 HA ARG A 8 -3.586 -2.633 -6.245 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.455 -1.001 -4.434 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.652 -0.939 -6.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.482 -3.682 -5.795 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.228 -3.202 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.072 -2.072 -5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.266 -2.239 -7.006 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.774 -4.640 -7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.375 -3.343 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.797 -4.379 -4.688 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.547 -5.749 -4.485 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.169 -5.764 -3.784 1.00 0.00 H new ATOM 127 N LYS A 9 -3.449 -0.324 -7.369 1.00 0.00 N ATOM 128 CA LYS A 9 -2.900 0.838 -8.124 1.00 0.00 C ATOM 129 C LYS A 9 -4.045 1.533 -8.872 1.00 0.00 C ATOM 130 O LYS A 9 -4.380 2.661 -8.567 1.00 0.00 O ATOM 131 CB LYS A 9 -1.830 0.309 -9.108 1.00 0.00 C ATOM 132 CG LYS A 9 -1.045 1.491 -9.724 1.00 0.00 C ATOM 133 CD LYS A 9 0.220 0.959 -10.438 1.00 0.00 C ATOM 134 CE LYS A 9 1.169 2.125 -10.780 1.00 0.00 C ATOM 135 NZ LYS A 9 0.505 3.086 -11.704 1.00 0.00 N ATOM 0 H LYS A 9 -4.111 -0.891 -7.899 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.440 1.564 -7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.145 -0.361 -8.588 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.306 -0.272 -9.897 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.675 2.029 -10.432 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.764 2.199 -8.945 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.732 0.240 -9.799 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.063 0.431 -11.349 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.468 2.638 -9.866 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.078 1.738 -11.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.227 3.647 -12.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.063 2.562 -12.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.113 3.721 -11.159 1.00 0.00 H new ATOM 149 N CYS A 10 -4.604 0.825 -9.827 1.00 0.00 N ATOM 150 CA CYS A 10 -5.739 1.345 -10.664 1.00 0.00 C ATOM 151 C CYS A 10 -5.445 2.713 -11.318 1.00 0.00 C ATOM 152 O CYS A 10 -6.338 3.371 -11.818 1.00 0.00 O ATOM 153 CB CYS A 10 -6.993 1.435 -9.770 1.00 0.00 C ATOM 154 SG CYS A 10 -7.661 -0.136 -9.175 1.00 0.00 S ATOM 0 H CYS A 10 -4.312 -0.122 -10.069 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.893 0.651 -11.491 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.754 2.055 -8.906 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.775 1.951 -10.327 1.00 0.00 H new ATOM 159 N LYS A 11 -4.192 3.094 -11.294 1.00 0.00 N ATOM 160 CA LYS A 11 -3.755 4.397 -11.887 1.00 0.00 C ATOM 161 C LYS A 11 -3.621 4.248 -13.407 1.00 0.00 C ATOM 162 O LYS A 11 -3.905 5.167 -14.152 1.00 0.00 O ATOM 163 CB LYS A 11 -2.395 4.795 -11.263 1.00 0.00 C ATOM 164 CG LYS A 11 -2.505 6.178 -10.594 1.00 0.00 C ATOM 165 CD LYS A 11 -1.150 6.546 -9.942 1.00 0.00 C ATOM 166 CE LYS A 11 -0.168 7.083 -11.009 1.00 0.00 C ATOM 167 NZ LYS A 11 0.785 6.013 -11.415 1.00 0.00 N ATOM 0 H LYS A 11 -3.438 2.546 -10.880 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.491 5.173 -11.677 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.091 4.050 -10.528 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.624 4.815 -12.034 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.781 6.930 -11.333 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.292 6.167 -9.840 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.304 7.298 -9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.724 5.669 -9.454 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.722 7.436 -11.879 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.380 7.937 -10.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.685 6.443 -11.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.954 5.375 -10.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.383 5.472 -12.207 1.00 0.00 H new ATOM 181 N ASP A 12 -3.189 3.081 -13.812 1.00 0.00 N ATOM 182 CA ASP A 12 -3.006 2.780 -15.264 1.00 0.00 C ATOM 183 C ASP A 12 -4.330 2.826 -16.026 1.00 0.00 C ATOM 184 O ASP A 12 -5.359 2.434 -15.510 1.00 0.00 O ATOM 185 CB ASP A 12 -2.401 1.377 -15.428 1.00 0.00 C ATOM 186 CG ASP A 12 -0.869 1.444 -15.438 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.332 1.853 -14.420 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.338 1.078 -16.473 1.00 0.00 O ATOM 0 H ASP A 12 -2.951 2.311 -13.187 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.341 3.541 -15.673 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.736 0.734 -14.614 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.756 0.929 -16.356 1.00 0.00 H new ATOM 193 N ARG A 13 -4.248 3.302 -17.241 1.00 0.00 N ATOM 194 CA ARG A 13 -5.458 3.401 -18.115 1.00 0.00 C ATOM 195 C ARG A 13 -5.983 1.967 -18.316 1.00 0.00 C ATOM 196 O ARG A 13 -7.170 1.721 -18.385 1.00 0.00 O ATOM 197 CB ARG A 13 -5.031 4.035 -19.449 1.00 0.00 C ATOM 198 CG ARG A 13 -6.269 4.428 -20.289 1.00 0.00 C ATOM 199 CD ARG A 13 -5.994 4.153 -21.774 1.00 0.00 C ATOM 200 NE ARG A 13 -5.968 2.673 -21.971 1.00 0.00 N ATOM 201 CZ ARG A 13 -5.648 2.180 -23.136 1.00 0.00 C ATOM 202 NH1 ARG A 13 -4.387 2.001 -23.420 1.00 0.00 N ATOM 203 NH2 ARG A 13 -6.599 1.884 -23.979 1.00 0.00 N ATOM 0 H ARG A 13 -3.384 3.631 -17.671 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.244 4.017 -17.679 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.420 4.917 -19.259 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.413 3.333 -20.009 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.139 3.861 -19.959 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.501 5.483 -20.141 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.766 4.607 -22.395 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.044 4.594 -22.074 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.200 2.050 -21.198 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.671 2.245 -22.736 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.118 1.617 -24.326 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.574 2.039 -23.723 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.367 1.498 -24.894 1.00 0.00 H new ATOM 217 N ARG A 14 -5.038 1.062 -18.394 1.00 0.00 N ATOM 218 CA ARG A 14 -5.322 -0.391 -18.586 1.00 0.00 C ATOM 219 C ARG A 14 -6.249 -0.980 -17.501 1.00 0.00 C ATOM 220 O ARG A 14 -6.829 -2.029 -17.705 1.00 0.00 O ATOM 221 CB ARG A 14 -3.985 -1.164 -18.583 1.00 0.00 C ATOM 222 CG ARG A 14 -3.017 -0.603 -19.657 1.00 0.00 C ATOM 223 CD ARG A 14 -1.621 -1.257 -19.494 1.00 0.00 C ATOM 224 NE ARG A 14 -0.613 -0.183 -19.234 1.00 0.00 N ATOM 225 CZ ARG A 14 0.133 0.269 -20.204 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.383 1.102 -21.065 1.00 0.00 N ATOM 227 NH2 ARG A 14 1.374 -0.126 -20.276 1.00 0.00 N ATOM 0 H ARG A 14 -4.044 1.283 -18.330 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.842 -0.495 -19.538 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.522 -1.094 -17.599 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.171 -2.221 -18.773 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.409 -0.803 -20.654 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.936 0.479 -19.558 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.633 -1.971 -18.671 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.357 -1.812 -20.394 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.508 0.198 -18.294 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.357 1.391 -20.974 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.187 1.464 -21.829 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.743 -0.776 -19.582 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.975 0.215 -21.026 1.00 0.00 H new ATOM 241 N CYS A 15 -6.363 -0.300 -16.384 1.00 0.00 N ATOM 242 CA CYS A 15 -7.231 -0.773 -15.259 1.00 0.00 C ATOM 243 C CYS A 15 -8.715 -0.389 -15.385 1.00 0.00 C ATOM 244 O CYS A 15 -9.512 -0.794 -14.561 1.00 0.00 O ATOM 245 CB CYS A 15 -6.665 -0.201 -13.963 1.00 0.00 C ATOM 246 SG CYS A 15 -4.867 -0.169 -13.769 1.00 0.00 S ATOM 0 H CYS A 15 -5.881 0.580 -16.202 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.215 -1.863 -15.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.031 0.820 -13.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -7.081 -0.774 -13.134 1.00 0.00 H new ATOM 251 N LYS A 16 -9.057 0.371 -16.397 1.00 0.00 N ATOM 252 CA LYS A 16 -10.483 0.786 -16.582 1.00 0.00 C ATOM 253 C LYS A 16 -11.486 -0.393 -16.667 1.00 0.00 C ATOM 254 O LYS A 16 -12.544 -0.290 -16.076 1.00 0.00 O ATOM 255 CB LYS A 16 -10.569 1.651 -17.864 1.00 0.00 C ATOM 256 CG LYS A 16 -9.984 3.048 -17.564 1.00 0.00 C ATOM 257 CD LYS A 16 -9.861 3.848 -18.874 1.00 0.00 C ATOM 258 CE LYS A 16 -9.232 5.217 -18.572 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.174 6.032 -19.817 1.00 0.00 N ATOM 0 H LYS A 16 -8.410 0.722 -17.103 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.776 1.347 -15.694 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.017 1.178 -18.676 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.605 1.738 -18.191 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.626 3.579 -16.861 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.006 2.950 -17.092 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.247 3.303 -19.591 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.843 3.978 -19.329 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.817 5.737 -17.813 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.229 5.085 -18.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.614 6.891 -19.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.730 5.476 -20.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.138 6.299 -20.102 1.00 0.00 H new ATOM 288 N MET A 18 -11.031 -3.380 -15.461 1.00 0.00 N ATOM 289 CA MET A 18 -10.924 -4.128 -14.169 1.00 0.00 C ATOM 290 C MET A 18 -11.948 -3.639 -13.135 1.00 0.00 C ATOM 291 O MET A 18 -11.877 -2.551 -12.598 1.00 0.00 O ATOM 292 CB MET A 18 -9.502 -3.960 -13.614 1.00 0.00 C ATOM 293 CG MET A 18 -8.488 -4.554 -14.615 1.00 0.00 C ATOM 294 SD MET A 18 -6.751 -4.610 -14.107 1.00 0.00 S ATOM 295 CE MET A 18 -6.757 -6.220 -13.277 1.00 0.00 C ATOM 0 HA MET A 18 -11.136 -5.179 -14.364 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.288 -2.905 -13.445 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.414 -4.461 -12.650 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.803 -5.571 -14.850 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.550 -3.979 -15.539 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.068 -6.197 -12.433 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.762 -6.441 -12.918 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.445 -6.993 -13.979 1.00 0.00 H new ATOM 305 N LYS A 19 -12.887 -4.515 -12.896 1.00 0.00 N ATOM 306 CA LYS A 19 -13.994 -4.247 -11.926 1.00 0.00 C ATOM 307 C LYS A 19 -13.492 -3.954 -10.504 1.00 0.00 C ATOM 308 O LYS A 19 -14.159 -3.260 -9.764 1.00 0.00 O ATOM 309 CB LYS A 19 -14.928 -5.474 -11.911 1.00 0.00 C ATOM 310 CG LYS A 19 -16.292 -5.100 -11.274 1.00 0.00 C ATOM 311 CD LYS A 19 -17.365 -6.156 -11.644 1.00 0.00 C ATOM 312 CE LYS A 19 -17.006 -7.547 -11.073 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.743 -7.461 -9.609 1.00 0.00 N ATOM 0 H LYS A 19 -12.935 -5.430 -13.344 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.521 -3.351 -12.254 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.080 -5.837 -12.927 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.466 -6.285 -11.349 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.191 -5.039 -10.190 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.606 -4.116 -11.621 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.335 -5.842 -11.259 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.458 -6.219 -12.728 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.822 -8.245 -11.261 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.127 -7.940 -11.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.110 -8.313 -9.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.719 -7.389 -9.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.216 -6.621 -9.220 1.00 0.00 H new ATOM 327 N CYS A 20 -12.343 -4.484 -10.162 1.00 0.00 N ATOM 328 CA CYS A 20 -11.768 -4.259 -8.797 1.00 0.00 C ATOM 329 C CYS A 20 -11.660 -2.764 -8.462 1.00 0.00 C ATOM 330 O CYS A 20 -11.852 -2.366 -7.329 1.00 0.00 O ATOM 331 CB CYS A 20 -10.374 -4.888 -8.720 1.00 0.00 C ATOM 332 SG CYS A 20 -8.974 -3.880 -9.269 1.00 0.00 S ATOM 0 H CYS A 20 -11.774 -5.068 -10.775 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.439 -4.723 -8.074 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.193 -5.181 -7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.384 -5.802 -9.313 1.00 0.00 H new ATOM 337 N CYS A 21 -11.354 -1.989 -9.472 1.00 0.00 N ATOM 338 CA CYS A 21 -11.217 -0.515 -9.292 1.00 0.00 C ATOM 339 C CYS A 21 -12.624 0.084 -9.290 1.00 0.00 C ATOM 340 O CYS A 21 -12.945 0.924 -8.471 1.00 0.00 O ATOM 341 CB CYS A 21 -10.375 0.032 -10.452 1.00 0.00 C ATOM 342 SG CYS A 21 -8.782 -0.779 -10.727 1.00 0.00 S ATOM 0 H CYS A 21 -11.192 -2.320 -10.423 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.722 -0.258 -8.356 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.962 -0.043 -11.368 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.195 1.092 -10.275 1.00 0.00 H new ATOM 347 N ALA A 22 -13.419 -0.383 -10.221 1.00 0.00 N ATOM 348 CA ALA A 22 -14.827 0.101 -10.344 1.00 0.00 C ATOM 349 C ALA A 22 -15.634 -0.171 -9.054 1.00 0.00 C ATOM 350 O ALA A 22 -15.429 -1.229 -8.479 1.00 0.00 O ATOM 351 CB ALA A 22 -15.486 -0.611 -11.530 1.00 0.00 C ATOM 352 OXT ALA A 22 -16.416 0.700 -8.713 1.00 0.00 O ATOM 0 H ALA A 22 -13.148 -1.087 -10.908 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.816 1.179 -10.504 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.516 -0.268 -11.634 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.935 -0.384 -12.443 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.477 -1.687 -11.359 1.00 0.00 H new