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= 0.0433 USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= 0.351 (180deg=0.157) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 162:sc=-0.00835 (180deg=-0.169) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -1.973 -4.711 -11.477 1.00 0.00 N ATOM 40 CA CYS A 3 -2.883 -3.535 -11.327 1.00 0.00 C ATOM 41 C CYS A 3 -3.689 -3.717 -10.043 1.00 0.00 C ATOM 42 O CYS A 3 -3.628 -2.893 -9.155 1.00 0.00 O ATOM 43 CB CYS A 3 -3.814 -3.488 -12.543 1.00 0.00 C ATOM 44 SG CYS A 3 -3.325 -2.583 -14.034 1.00 0.00 S ATOM 0 HA CYS A 3 -2.322 -2.602 -11.270 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.009 -4.518 -12.840 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.762 -3.068 -12.207 1.00 0.00 H new ATOM 49 N CYS A 4 -4.424 -4.798 -9.988 1.00 0.00 N ATOM 50 CA CYS A 4 -5.258 -5.089 -8.787 1.00 0.00 C ATOM 51 C CYS A 4 -4.418 -5.691 -7.650 1.00 0.00 C ATOM 52 O CYS A 4 -4.936 -5.983 -6.589 1.00 0.00 O ATOM 53 CB CYS A 4 -6.364 -6.055 -9.204 1.00 0.00 C ATOM 54 SG CYS A 4 -7.523 -5.472 -10.466 1.00 0.00 S ATOM 0 H CYS A 4 -4.481 -5.496 -10.730 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.685 -4.161 -8.408 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.897 -6.970 -9.569 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.935 -6.321 -8.315 1.00 0.00 H new ATOM 59 N THR A 5 -3.143 -5.855 -7.907 1.00 0.00 N ATOM 60 CA THR A 5 -2.215 -6.429 -6.884 1.00 0.00 C ATOM 61 C THR A 5 -2.146 -5.474 -5.671 1.00 0.00 C ATOM 62 O THR A 5 -1.968 -4.288 -5.872 1.00 0.00 O ATOM 63 CB THR A 5 -0.802 -6.592 -7.492 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.616 -5.484 -8.366 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.728 -7.837 -8.393 1.00 0.00 C ATOM 0 H THR A 5 -2.701 -5.612 -8.794 1.00 0.00 H new ATOM 0 HA THR A 5 -2.583 -7.405 -6.566 1.00 0.00 H new ATOM 0 HB THR A 5 -0.070 -6.666 -6.688 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.271 -5.539 -8.779 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.276 -7.927 -8.807 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.959 -8.726 -7.806 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.448 -7.741 -9.206 1.00 0.00 H new ATOM 103 N ARG A 8 -3.908 -2.146 -4.359 1.00 0.00 N ATOM 104 CA ARG A 8 -4.505 -1.918 -5.712 1.00 0.00 C ATOM 105 C ARG A 8 -4.052 -0.587 -6.331 1.00 0.00 C ATOM 106 O ARG A 8 -4.314 0.472 -5.796 1.00 0.00 O ATOM 107 CB ARG A 8 -6.033 -1.925 -5.582 1.00 0.00 C ATOM 108 CG ARG A 8 -6.533 -3.335 -5.182 1.00 0.00 C ATOM 109 CD ARG A 8 -7.652 -3.777 -6.143 1.00 0.00 C ATOM 110 NE ARG A 8 -8.562 -4.710 -5.418 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.575 -4.235 -4.744 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.683 -3.959 -5.375 1.00 0.00 N ATOM 113 NH2 ARG A 8 -9.442 -4.053 -3.458 1.00 0.00 N ATOM 0 HA ARG A 8 -4.165 -2.716 -6.371 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.344 -1.196 -4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.486 -1.626 -6.527 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.709 -4.047 -5.215 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.903 -3.324 -4.157 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.207 -2.910 -6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.227 -4.268 -7.018 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.394 -5.716 -5.448 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.749 -4.115 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.483 -3.587 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.560 -4.281 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.220 -3.683 -2.912 1.00 0.00 H new ATOM 127 N LYS A 9 -3.380 -0.698 -7.449 1.00 0.00 N ATOM 128 CA LYS A 9 -2.876 0.506 -8.168 1.00 0.00 C ATOM 129 C LYS A 9 -4.013 1.151 -8.977 1.00 0.00 C ATOM 130 O LYS A 9 -4.407 2.265 -8.693 1.00 0.00 O ATOM 131 CB LYS A 9 -1.724 0.057 -9.090 1.00 0.00 C ATOM 132 CG LYS A 9 -1.053 1.292 -9.741 1.00 0.00 C ATOM 133 CD LYS A 9 -0.580 0.945 -11.168 1.00 0.00 C ATOM 134 CE LYS A 9 0.766 0.187 -11.126 1.00 0.00 C ATOM 135 NZ LYS A 9 1.694 0.776 -12.130 1.00 0.00 N ATOM 0 H LYS A 9 -3.157 -1.586 -7.898 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.512 1.253 -7.463 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.988 -0.507 -8.517 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.105 -0.610 -9.863 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.757 2.123 -9.775 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.206 1.616 -9.137 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.332 0.334 -11.668 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.471 1.858 -11.753 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.202 0.252 -10.129 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.608 -0.871 -11.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.406 0.068 -12.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.156 1.067 -12.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.169 1.605 -11.719 1.00 0.00 H new ATOM 149 N CYS A 10 -4.497 0.421 -9.955 1.00 0.00 N ATOM 150 CA CYS A 10 -5.609 0.902 -10.843 1.00 0.00 C ATOM 151 C CYS A 10 -5.333 2.305 -11.435 1.00 0.00 C ATOM 152 O CYS A 10 -6.245 2.994 -11.853 1.00 0.00 O ATOM 153 CB CYS A 10 -6.930 0.939 -10.034 1.00 0.00 C ATOM 154 SG CYS A 10 -7.606 -0.606 -9.375 1.00 0.00 S ATOM 0 H CYS A 10 -4.159 -0.514 -10.182 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.684 0.205 -11.678 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.781 1.617 -9.193 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.693 1.385 -10.672 1.00 0.00 H new ATOM 159 N LYS A 11 -4.078 2.684 -11.458 1.00 0.00 N ATOM 160 CA LYS A 11 -3.692 4.023 -12.005 1.00 0.00 C ATOM 161 C LYS A 11 -3.663 3.953 -13.532 1.00 0.00 C ATOM 162 O LYS A 11 -4.210 4.808 -14.201 1.00 0.00 O ATOM 163 CB LYS A 11 -2.299 4.399 -11.454 1.00 0.00 C ATOM 164 CG LYS A 11 -1.975 5.883 -11.752 1.00 0.00 C ATOM 165 CD LYS A 11 -2.638 6.791 -10.691 1.00 0.00 C ATOM 166 CE LYS A 11 -2.255 8.254 -10.962 1.00 0.00 C ATOM 167 NZ LYS A 11 -2.819 9.126 -9.894 1.00 0.00 N ATOM 0 H LYS A 11 -3.299 2.119 -11.119 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.414 4.782 -11.704 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.268 4.224 -10.379 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.540 3.759 -11.903 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.896 6.036 -11.750 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.333 6.150 -12.746 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.721 6.675 -10.723 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.315 6.498 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.170 8.356 -10.994 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.633 8.565 -11.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.558 10.115 -10.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.855 9.037 -9.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.438 8.835 -8.971 1.00 0.00 H new ATOM 181 N ASP A 12 -3.021 2.925 -14.025 1.00 0.00 N ATOM 182 CA ASP A 12 -2.908 2.720 -15.498 1.00 0.00 C ATOM 183 C ASP A 12 -4.303 2.584 -16.112 1.00 0.00 C ATOM 184 O ASP A 12 -5.124 1.854 -15.592 1.00 0.00 O ATOM 185 CB ASP A 12 -2.104 1.441 -15.762 1.00 0.00 C ATOM 186 CG ASP A 12 -0.600 1.746 -15.652 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.064 2.177 -16.660 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.070 1.534 -14.573 1.00 0.00 O ATOM 0 H ASP A 12 -2.564 2.209 -13.460 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.404 3.575 -15.949 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.383 0.669 -15.044 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.335 1.052 -16.754 1.00 0.00 H new ATOM 193 N ARG A 13 -4.527 3.285 -17.195 1.00 0.00 N ATOM 194 CA ARG A 13 -5.858 3.230 -17.886 1.00 0.00 C ATOM 195 C ARG A 13 -6.242 1.776 -18.196 1.00 0.00 C ATOM 196 O ARG A 13 -7.406 1.437 -18.271 1.00 0.00 O ATOM 197 CB ARG A 13 -5.771 4.042 -19.188 1.00 0.00 C ATOM 198 CG ARG A 13 -5.730 5.555 -18.849 1.00 0.00 C ATOM 199 CD ARG A 13 -4.795 6.296 -19.827 1.00 0.00 C ATOM 200 NE ARG A 13 -5.244 6.041 -21.230 1.00 0.00 N ATOM 201 CZ ARG A 13 -6.305 6.643 -21.696 1.00 0.00 C ATOM 202 NH1 ARG A 13 -7.473 6.095 -21.509 1.00 0.00 N ATOM 203 NH2 ARG A 13 -6.161 7.772 -22.333 1.00 0.00 N ATOM 0 H ARG A 13 -3.842 3.899 -17.636 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.624 3.652 -17.236 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.879 3.759 -19.747 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.629 3.824 -19.824 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.734 5.975 -18.906 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.383 5.696 -17.825 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.806 7.366 -19.618 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.768 5.956 -19.694 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.721 5.397 -21.823 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.547 5.211 -21.006 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.313 6.551 -21.866 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.231 8.171 -22.460 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.979 8.256 -22.704 1.00 0.00 H new ATOM 217 N ARG A 14 -5.225 0.967 -18.358 1.00 0.00 N ATOM 218 CA ARG A 14 -5.397 -0.482 -18.662 1.00 0.00 C ATOM 219 C ARG A 14 -6.288 -1.194 -17.625 1.00 0.00 C ATOM 220 O ARG A 14 -6.987 -2.128 -17.969 1.00 0.00 O ATOM 221 CB ARG A 14 -3.996 -1.119 -18.701 1.00 0.00 C ATOM 222 CG ARG A 14 -4.029 -2.441 -19.499 1.00 0.00 C ATOM 223 CD ARG A 14 -2.602 -3.006 -19.603 1.00 0.00 C ATOM 224 NE ARG A 14 -2.197 -3.513 -18.257 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.950 -4.784 -18.085 1.00 0.00 C ATOM 226 NH1 ARG A 14 -2.930 -5.639 -18.190 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.729 -5.154 -17.813 1.00 0.00 N ATOM 0 H ARG A 14 -4.252 1.264 -18.289 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.902 -0.591 -19.622 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.288 -0.428 -19.158 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.647 -1.308 -17.686 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.683 -3.161 -19.006 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.438 -2.268 -20.495 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.565 -3.810 -20.338 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.912 -2.233 -19.941 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.113 -2.867 -17.472 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.872 -5.311 -18.404 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.754 -6.635 -18.059 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.011 -4.456 -17.738 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.514 -6.142 -17.675 1.00 0.00 H new ATOM 241 N CYS A 15 -6.238 -0.734 -16.395 1.00 0.00 N ATOM 242 CA CYS A 15 -7.063 -1.354 -15.311 1.00 0.00 C ATOM 243 C CYS A 15 -8.217 -0.455 -14.839 1.00 0.00 C ATOM 244 O CYS A 15 -8.815 -0.721 -13.816 1.00 0.00 O ATOM 245 CB CYS A 15 -6.154 -1.688 -14.107 1.00 0.00 C ATOM 246 SG CYS A 15 -4.509 -0.951 -13.937 1.00 0.00 S ATOM 0 H CYS A 15 -5.657 0.049 -16.096 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.511 -2.256 -15.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.712 -1.431 -13.207 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.020 -2.770 -14.101 1.00 0.00 H new ATOM 251 N LYS A 16 -8.519 0.583 -15.575 1.00 0.00 N ATOM 252 CA LYS A 16 -9.638 1.479 -15.148 1.00 0.00 C ATOM 253 C LYS A 16 -11.006 0.749 -15.212 1.00 0.00 C ATOM 254 O LYS A 16 -11.779 0.887 -14.283 1.00 0.00 O ATOM 255 CB LYS A 16 -9.656 2.734 -16.062 1.00 0.00 C ATOM 256 CG LYS A 16 -8.722 3.807 -15.457 1.00 0.00 C ATOM 257 CD LYS A 16 -8.649 5.037 -16.397 1.00 0.00 C ATOM 258 CE LYS A 16 -9.815 6.001 -16.105 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.565 6.727 -14.828 1.00 0.00 N ATOM 0 H LYS A 16 -8.048 0.848 -16.440 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.474 1.775 -14.112 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.328 2.472 -17.068 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.671 3.123 -16.149 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.089 4.110 -14.476 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.725 3.392 -15.310 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.698 5.553 -16.260 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.688 4.712 -17.437 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.923 6.713 -16.923 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.750 5.445 -16.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.171 7.571 -14.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.783 6.103 -14.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.567 7.014 -14.782 1.00 0.00 H new ATOM 288 N MET A 18 -11.436 -2.484 -15.193 1.00 0.00 N ATOM 289 CA MET A 18 -11.310 -3.744 -14.383 1.00 0.00 C ATOM 290 C MET A 18 -12.284 -3.812 -13.199 1.00 0.00 C ATOM 291 O MET A 18 -12.566 -2.812 -12.569 1.00 0.00 O ATOM 292 CB MET A 18 -9.870 -3.854 -13.859 1.00 0.00 C ATOM 293 CG MET A 18 -8.974 -4.387 -14.981 1.00 0.00 C ATOM 294 SD MET A 18 -9.128 -6.140 -15.407 1.00 0.00 S ATOM 295 CE MET A 18 -8.011 -6.809 -14.148 1.00 0.00 C ATOM 0 HA MET A 18 -11.562 -4.574 -15.043 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.515 -2.879 -13.524 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.832 -4.521 -12.997 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.175 -3.803 -15.879 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.937 -4.198 -14.703 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.966 -7.894 -14.241 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.014 -6.391 -14.287 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.380 -6.545 -13.157 1.00 0.00 H new ATOM 305 N LYS A 19 -12.758 -5.010 -12.948 1.00 0.00 N ATOM 306 CA LYS A 19 -13.723 -5.263 -11.831 1.00 0.00 C ATOM 307 C LYS A 19 -13.214 -4.710 -10.494 1.00 0.00 C ATOM 308 O LYS A 19 -13.930 -3.999 -9.816 1.00 0.00 O ATOM 309 CB LYS A 19 -13.959 -6.794 -11.709 1.00 0.00 C ATOM 310 CG LYS A 19 -15.333 -7.185 -12.323 1.00 0.00 C ATOM 311 CD LYS A 19 -16.434 -7.222 -11.230 1.00 0.00 C ATOM 312 CE LYS A 19 -16.821 -5.791 -10.811 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.998 -5.823 -9.900 1.00 0.00 N ATOM 0 H LYS A 19 -12.510 -5.842 -13.484 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.655 -4.748 -12.062 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.160 -7.333 -12.219 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.925 -7.091 -10.661 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.607 -6.469 -13.098 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.258 -8.161 -12.803 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.312 -7.748 -11.606 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.077 -7.778 -10.363 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.979 -5.310 -10.313 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.052 -5.195 -11.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.250 -4.852 -9.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.803 -6.264 -10.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.764 -6.375 -9.050 1.00 0.00 H new ATOM 327 N CYS A 20 -11.995 -5.047 -10.149 1.00 0.00 N ATOM 328 CA CYS A 20 -11.411 -4.556 -8.864 1.00 0.00 C ATOM 329 C CYS A 20 -11.391 -3.018 -8.824 1.00 0.00 C ATOM 330 O CYS A 20 -11.440 -2.426 -7.763 1.00 0.00 O ATOM 331 CB CYS A 20 -9.979 -5.095 -8.720 1.00 0.00 C ATOM 332 SG CYS A 20 -8.633 -4.129 -9.446 1.00 0.00 S ATOM 0 H CYS A 20 -11.379 -5.642 -10.703 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.028 -4.913 -8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.771 -5.211 -7.656 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.951 -6.091 -9.161 1.00 0.00 H new ATOM 337 N CYS A 21 -11.321 -2.432 -9.994 1.00 0.00 N ATOM 338 CA CYS A 21 -11.297 -0.941 -10.130 1.00 0.00 C ATOM 339 C CYS A 21 -12.645 -0.453 -10.702 1.00 0.00 C ATOM 340 O CYS A 21 -12.701 0.528 -11.421 1.00 0.00 O ATOM 341 CB CYS A 21 -10.142 -0.553 -11.069 1.00 0.00 C ATOM 342 SG CYS A 21 -8.568 -1.441 -10.944 1.00 0.00 S ATOM 0 H CYS A 21 -11.279 -2.935 -10.880 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.146 -0.474 -9.157 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.500 -0.662 -12.093 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.935 0.506 -10.915 1.00 0.00 H new ATOM 347 N ALA A 22 -13.695 -1.161 -10.362 1.00 0.00 N ATOM 348 CA ALA A 22 -15.065 -0.802 -10.844 1.00 0.00 C ATOM 349 C ALA A 22 -16.121 -1.318 -9.841 1.00 0.00 C ATOM 350 O ALA A 22 -16.679 -0.464 -9.170 1.00 0.00 O ATOM 351 CB ALA A 22 -15.277 -1.436 -12.240 1.00 0.00 C ATOM 352 OXT ALA A 22 -16.317 -2.522 -9.789 1.00 0.00 O ATOM 0 H ALA A 22 -13.659 -1.985 -9.762 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.170 0.280 -10.920 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.272 -1.184 -12.607 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.527 -1.052 -12.932 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.181 -2.519 -12.166 1.00 0.00 H new