USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 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= 0.00082 USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0248) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= -0.608 (180deg=-2.16!) USER MOD Single : A 18 MET CE :methyl -175:sc= -0.181 (180deg=-0.254) USER MOD Single : A 19 LYS NZ :NH3+ -109:sc= -0.298 (180deg=-1.95) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -2.309 -3.713 -11.164 1.00 0.00 N ATOM 40 CA CYS A 3 -3.708 -3.200 -11.258 1.00 0.00 C ATOM 41 C CYS A 3 -4.434 -3.480 -9.943 1.00 0.00 C ATOM 42 O CYS A 3 -4.687 -2.583 -9.163 1.00 0.00 O ATOM 43 CB CYS A 3 -4.427 -3.911 -12.420 1.00 0.00 C ATOM 44 SG CYS A 3 -4.100 -3.317 -14.095 1.00 0.00 S ATOM 0 HA CYS A 3 -3.703 -2.126 -11.442 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.164 -4.968 -12.381 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.500 -3.843 -12.243 1.00 0.00 H new ATOM 49 N CYS A 4 -4.746 -4.735 -9.755 1.00 0.00 N ATOM 50 CA CYS A 4 -5.453 -5.196 -8.531 1.00 0.00 C ATOM 51 C CYS A 4 -4.410 -5.702 -7.517 1.00 0.00 C ATOM 52 O CYS A 4 -4.752 -6.102 -6.421 1.00 0.00 O ATOM 53 CB CYS A 4 -6.419 -6.305 -8.946 1.00 0.00 C ATOM 54 SG CYS A 4 -7.253 -6.108 -10.541 1.00 0.00 S ATOM 0 H CYS A 4 -4.532 -5.478 -10.420 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.016 -4.391 -8.059 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.868 -7.246 -8.965 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.182 -6.398 -8.173 1.00 0.00 H new ATOM 59 N THR A 5 -3.168 -5.659 -7.939 1.00 0.00 N ATOM 60 CA THR A 5 -2.014 -6.105 -7.103 1.00 0.00 C ATOM 61 C THR A 5 -1.987 -5.274 -5.801 1.00 0.00 C ATOM 62 O THR A 5 -1.713 -4.093 -5.875 1.00 0.00 O ATOM 63 CB THR A 5 -0.709 -5.888 -7.907 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.928 -6.511 -9.168 1.00 0.00 O ATOM 65 CG2 THR A 5 0.462 -6.667 -7.281 1.00 0.00 C ATOM 0 H THR A 5 -2.901 -5.320 -8.863 1.00 0.00 H new ATOM 0 HA THR A 5 -2.109 -7.160 -6.848 1.00 0.00 H new ATOM 0 HB THR A 5 -0.477 -4.824 -7.946 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.131 -6.405 -9.728 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.366 -6.497 -7.866 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.621 -6.325 -6.258 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.229 -7.732 -7.275 1.00 0.00 H new ATOM 103 N ARG A 8 -3.771 -2.124 -4.374 1.00 0.00 N ATOM 104 CA ARG A 8 -4.353 -1.860 -5.727 1.00 0.00 C ATOM 105 C ARG A 8 -3.762 -0.607 -6.389 1.00 0.00 C ATOM 106 O ARG A 8 -3.794 0.468 -5.817 1.00 0.00 O ATOM 107 CB ARG A 8 -5.878 -1.685 -5.586 1.00 0.00 C ATOM 108 CG ARG A 8 -6.601 -3.049 -5.590 1.00 0.00 C ATOM 109 CD ARG A 8 -7.874 -2.943 -6.459 1.00 0.00 C ATOM 110 NE ARG A 8 -8.764 -4.101 -6.142 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.532 -4.057 -5.087 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.598 -3.301 -5.102 1.00 0.00 N ATOM 113 NH2 ARG A 8 -9.207 -4.775 -4.047 1.00 0.00 N ATOM 0 HA ARG A 8 -4.110 -2.710 -6.364 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.101 -1.155 -4.660 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.253 -1.070 -6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.941 -3.823 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.863 -3.339 -4.572 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.390 -2.004 -6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.611 -2.946 -7.517 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.771 -4.922 -6.747 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.823 -2.753 -5.932 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.205 -3.259 -4.283 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.368 -5.355 -4.069 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.792 -4.757 -3.212 1.00 0.00 H new ATOM 127 N LYS A 9 -3.239 -0.798 -7.574 1.00 0.00 N ATOM 128 CA LYS A 9 -2.631 0.335 -8.328 1.00 0.00 C ATOM 129 C LYS A 9 -3.761 1.135 -8.983 1.00 0.00 C ATOM 130 O LYS A 9 -3.972 2.287 -8.660 1.00 0.00 O ATOM 131 CB LYS A 9 -1.671 -0.239 -9.394 1.00 0.00 C ATOM 132 CG LYS A 9 -0.733 0.882 -9.912 1.00 0.00 C ATOM 133 CD LYS A 9 0.397 1.172 -8.889 1.00 0.00 C ATOM 134 CE LYS A 9 1.301 -0.069 -8.695 1.00 0.00 C ATOM 135 NZ LYS A 9 1.102 -0.654 -7.336 1.00 0.00 N ATOM 0 H LYS A 9 -3.208 -1.698 -8.053 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.065 0.992 -7.668 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.082 -1.051 -8.967 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.242 -0.660 -10.222 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.298 0.586 -10.867 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.309 1.790 -10.092 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.998 2.014 -9.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.039 1.462 -7.933 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.072 -0.815 -9.456 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.346 0.211 -8.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.610 -1.559 -7.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.469 0.003 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.088 -0.814 -7.172 1.00 0.00 H new ATOM 149 N CYS A 10 -4.449 0.476 -9.884 1.00 0.00 N ATOM 150 CA CYS A 10 -5.591 1.087 -10.632 1.00 0.00 C ATOM 151 C CYS A 10 -5.278 2.435 -11.314 1.00 0.00 C ATOM 152 O CYS A 10 -6.178 3.123 -11.757 1.00 0.00 O ATOM 153 CB CYS A 10 -6.768 1.256 -9.651 1.00 0.00 C ATOM 154 SG CYS A 10 -7.422 -0.249 -8.889 1.00 0.00 S ATOM 0 H CYS A 10 -4.258 -0.493 -10.139 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.830 0.409 -11.451 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.452 1.929 -8.854 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.583 1.750 -10.181 1.00 0.00 H new ATOM 159 N LYS A 11 -4.014 2.773 -11.385 1.00 0.00 N ATOM 160 CA LYS A 11 -3.597 4.061 -12.026 1.00 0.00 C ATOM 161 C LYS A 11 -3.585 3.913 -13.552 1.00 0.00 C ATOM 162 O LYS A 11 -3.852 4.855 -14.274 1.00 0.00 O ATOM 163 CB LYS A 11 -2.185 4.435 -11.526 1.00 0.00 C ATOM 164 CG LYS A 11 -2.260 4.981 -10.080 1.00 0.00 C ATOM 165 CD LYS A 11 -2.544 6.500 -10.116 1.00 0.00 C ATOM 166 CE LYS A 11 -2.911 6.988 -8.706 1.00 0.00 C ATOM 167 NZ LYS A 11 -3.342 8.414 -8.763 1.00 0.00 N ATOM 0 H LYS A 11 -3.246 2.207 -11.023 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.305 4.846 -11.758 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.535 3.560 -11.559 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.745 5.184 -12.184 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.045 4.467 -9.526 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.323 4.788 -9.558 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.668 7.036 -10.481 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.358 6.712 -10.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.711 6.373 -8.295 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.054 6.884 -8.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.589 8.740 -7.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.566 8.996 -9.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.172 8.501 -9.384 1.00 0.00 H new ATOM 181 N ASP A 12 -3.274 2.720 -13.982 1.00 0.00 N ATOM 182 CA ASP A 12 -3.214 2.402 -15.438 1.00 0.00 C ATOM 183 C ASP A 12 -4.604 2.427 -16.089 1.00 0.00 C ATOM 184 O ASP A 12 -5.586 2.008 -15.503 1.00 0.00 O ATOM 185 CB ASP A 12 -2.585 1.001 -15.619 1.00 0.00 C ATOM 186 CG ASP A 12 -1.412 0.777 -14.633 1.00 0.00 C ATOM 187 OD1 ASP A 12 -1.692 0.404 -13.503 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.291 0.992 -15.062 1.00 0.00 O ATOM 0 H ASP A 12 -3.054 1.934 -13.370 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.607 3.164 -15.928 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.345 0.236 -15.462 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.228 0.890 -16.643 1.00 0.00 H new ATOM 193 N ARG A 13 -4.636 2.923 -17.301 1.00 0.00 N ATOM 194 CA ARG A 13 -5.921 3.011 -18.067 1.00 0.00 C ATOM 195 C ARG A 13 -6.469 1.595 -18.339 1.00 0.00 C ATOM 196 O ARG A 13 -7.616 1.433 -18.702 1.00 0.00 O ATOM 197 CB ARG A 13 -5.658 3.757 -19.401 1.00 0.00 C ATOM 198 CG ARG A 13 -4.679 2.962 -20.307 1.00 0.00 C ATOM 199 CD ARG A 13 -4.465 3.716 -21.639 1.00 0.00 C ATOM 200 NE ARG A 13 -3.111 4.344 -21.619 1.00 0.00 N ATOM 201 CZ ARG A 13 -2.605 4.826 -22.720 1.00 0.00 C ATOM 202 NH1 ARG A 13 -1.917 4.034 -23.497 1.00 0.00 N ATOM 203 NH2 ARG A 13 -2.802 6.082 -23.010 1.00 0.00 N ATOM 0 H ARG A 13 -3.818 3.275 -17.799 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.663 3.559 -17.486 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.601 3.910 -19.927 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.245 4.744 -19.193 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.725 2.829 -19.797 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.078 1.967 -20.503 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.551 3.029 -22.481 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.233 4.478 -21.770 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.584 4.396 -20.747 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.783 3.056 -23.239 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.513 4.393 -24.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.345 6.672 -22.379 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.413 6.475 -23.867 1.00 0.00 H new ATOM 217 N ARG A 14 -5.607 0.625 -18.152 1.00 0.00 N ATOM 218 CA ARG A 14 -5.951 -0.808 -18.362 1.00 0.00 C ATOM 219 C ARG A 14 -6.669 -1.369 -17.130 1.00 0.00 C ATOM 220 O ARG A 14 -7.544 -2.206 -17.246 1.00 0.00 O ATOM 221 CB ARG A 14 -4.669 -1.620 -18.595 1.00 0.00 C ATOM 222 CG ARG A 14 -3.982 -1.185 -19.899 1.00 0.00 C ATOM 223 CD ARG A 14 -2.834 -2.162 -20.219 1.00 0.00 C ATOM 224 NE ARG A 14 -1.779 -2.020 -19.167 1.00 0.00 N ATOM 225 CZ ARG A 14 -0.615 -2.592 -19.323 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.028 -2.438 -20.450 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.123 -3.303 -18.346 1.00 0.00 N ATOM 0 H ARG A 14 -4.645 0.779 -17.851 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.605 -0.882 -19.231 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.988 -1.483 -17.755 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.908 -2.682 -18.641 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.703 -1.172 -20.717 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.595 -0.171 -19.799 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.206 -3.186 -20.246 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.418 -1.947 -21.203 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.969 -1.475 -18.326 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.380 -1.876 -21.197 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.938 -2.880 -20.583 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.646 -3.406 -17.476 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.785 -3.756 -18.452 1.00 0.00 H new ATOM 241 N CYS A 15 -6.270 -0.881 -15.983 1.00 0.00 N ATOM 242 CA CYS A 15 -6.869 -1.331 -14.687 1.00 0.00 C ATOM 243 C CYS A 15 -8.263 -0.770 -14.376 1.00 0.00 C ATOM 244 O CYS A 15 -9.137 -1.507 -13.961 1.00 0.00 O ATOM 245 CB CYS A 15 -5.906 -0.944 -13.590 1.00 0.00 C ATOM 246 SG CYS A 15 -4.156 -1.315 -13.847 1.00 0.00 S ATOM 0 H CYS A 15 -5.540 -0.175 -15.887 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.020 -2.408 -14.761 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.001 0.129 -13.422 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.224 -1.440 -12.673 1.00 0.00 H new ATOM 251 N LYS A 16 -8.432 0.512 -14.580 1.00 0.00 N ATOM 252 CA LYS A 16 -9.759 1.154 -14.304 1.00 0.00 C ATOM 253 C LYS A 16 -10.969 0.407 -14.943 1.00 0.00 C ATOM 254 O LYS A 16 -11.941 0.204 -14.242 1.00 0.00 O ATOM 255 CB LYS A 16 -9.674 2.626 -14.803 1.00 0.00 C ATOM 256 CG LYS A 16 -11.056 3.348 -14.687 1.00 0.00 C ATOM 257 CD LYS A 16 -11.296 4.302 -15.883 1.00 0.00 C ATOM 258 CE LYS A 16 -11.543 3.495 -17.182 1.00 0.00 C ATOM 259 NZ LYS A 16 -10.289 3.419 -17.982 1.00 0.00 N ATOM 0 H LYS A 16 -7.710 1.144 -14.926 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.950 1.109 -13.232 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.929 3.167 -14.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.340 2.641 -15.840 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.854 2.606 -14.645 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.097 3.912 -13.755 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.154 4.943 -15.678 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.433 4.956 -16.013 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.888 2.491 -16.936 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.330 3.968 -17.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.496 3.647 -18.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.597 4.099 -17.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.897 2.458 -17.922 1.00 0.00 H new ATOM 288 N MET A 18 -11.236 -2.626 -15.735 1.00 0.00 N ATOM 289 CA MET A 18 -11.356 -3.949 -15.037 1.00 0.00 C ATOM 290 C MET A 18 -12.164 -3.765 -13.743 1.00 0.00 C ATOM 291 O MET A 18 -11.963 -2.826 -13.000 1.00 0.00 O ATOM 292 CB MET A 18 -9.946 -4.503 -14.698 1.00 0.00 C ATOM 293 CG MET A 18 -9.261 -4.988 -15.985 1.00 0.00 C ATOM 294 SD MET A 18 -7.988 -6.266 -15.813 1.00 0.00 S ATOM 295 CE MET A 18 -6.582 -5.191 -15.428 1.00 0.00 C ATOM 0 HA MET A 18 -11.864 -4.657 -15.691 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.344 -3.728 -14.223 1.00 0.00 H new ATOM 0 HB3 MET A 18 -10.028 -5.324 -13.986 1.00 0.00 H new ATOM 0 HG2 MET A 18 -10.032 -5.367 -16.656 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.809 -4.125 -16.474 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.672 -5.788 -15.372 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.475 -4.438 -16.209 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.752 -4.698 -14.471 1.00 0.00 H new ATOM 305 N LYS A 19 -13.063 -4.691 -13.533 1.00 0.00 N ATOM 306 CA LYS A 19 -13.960 -4.689 -12.331 1.00 0.00 C ATOM 307 C LYS A 19 -13.279 -4.366 -10.984 1.00 0.00 C ATOM 308 O LYS A 19 -13.841 -3.648 -10.179 1.00 0.00 O ATOM 309 CB LYS A 19 -14.634 -6.075 -12.250 1.00 0.00 C ATOM 310 CG LYS A 19 -15.892 -6.014 -11.339 1.00 0.00 C ATOM 311 CD LYS A 19 -16.242 -7.426 -10.812 1.00 0.00 C ATOM 312 CE LYS A 19 -16.836 -8.297 -11.938 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.745 -8.908 -12.748 1.00 0.00 N ATOM 0 H LYS A 19 -13.220 -5.476 -14.165 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.670 -3.875 -12.477 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.916 -6.408 -13.249 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.928 -6.807 -11.858 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.711 -5.340 -10.501 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.735 -5.608 -11.898 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.347 -7.902 -10.411 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.956 -7.347 -9.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.462 -9.080 -11.510 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.477 -7.690 -12.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.716 -8.459 -13.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.834 -8.765 -12.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.923 -9.927 -12.857 1.00 0.00 H new ATOM 327 N CYS A 20 -12.097 -4.896 -10.780 1.00 0.00 N ATOM 328 CA CYS A 20 -11.356 -4.650 -9.502 1.00 0.00 C ATOM 329 C CYS A 20 -11.062 -3.173 -9.182 1.00 0.00 C ATOM 330 O CYS A 20 -10.680 -2.869 -8.068 1.00 0.00 O ATOM 331 CB CYS A 20 -10.025 -5.429 -9.543 1.00 0.00 C ATOM 332 SG CYS A 20 -8.564 -4.604 -10.220 1.00 0.00 S ATOM 0 H CYS A 20 -11.610 -5.493 -11.449 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.017 -4.993 -8.707 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.790 -5.737 -8.524 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.190 -6.338 -10.121 1.00 0.00 H new ATOM 337 N CYS A 21 -11.243 -2.304 -10.146 1.00 0.00 N ATOM 338 CA CYS A 21 -10.987 -0.843 -9.937 1.00 0.00 C ATOM 339 C CYS A 21 -12.208 -0.020 -10.359 1.00 0.00 C ATOM 340 O CYS A 21 -12.607 0.888 -9.656 1.00 0.00 O ATOM 341 CB CYS A 21 -9.775 -0.428 -10.771 1.00 0.00 C ATOM 342 SG CYS A 21 -8.201 -1.262 -10.454 1.00 0.00 S ATOM 0 H CYS A 21 -11.562 -2.548 -11.083 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.794 -0.660 -8.880 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.026 -0.576 -11.821 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.621 0.642 -10.628 1.00 0.00 H new ATOM 347 N ALA A 22 -12.760 -0.371 -11.498 1.00 0.00 N ATOM 348 CA ALA A 22 -13.962 0.337 -12.057 1.00 0.00 C ATOM 349 C ALA A 22 -13.772 1.880 -12.112 1.00 0.00 C ATOM 350 O ALA A 22 -12.621 2.279 -12.216 1.00 0.00 O ATOM 351 CB ALA A 22 -15.181 -0.053 -11.177 1.00 0.00 C ATOM 352 OXT ALA A 22 -14.767 2.584 -12.050 1.00 0.00 O ATOM 0 H ALA A 22 -12.420 -1.138 -12.079 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.119 0.028 -13.091 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.075 0.444 -11.553 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.324 -1.133 -11.211 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.000 0.256 -10.148 1.00 0.00 H new