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 Set 1.1: A 9 LYS NZ :NH3+ -116:sc= -1.1 (180deg=-0.311) USER MOD Set 1.2: A 11 LYS NZ :NH3+ 150:sc= -0.595 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -1.836 -4.638 -11.507 1.00 0.00 N ATOM 40 CA CYS A 3 -2.949 -3.641 -11.438 1.00 0.00 C ATOM 41 C CYS A 3 -3.720 -3.800 -10.129 1.00 0.00 C ATOM 42 O CYS A 3 -3.578 -2.995 -9.233 1.00 0.00 O ATOM 43 CB CYS A 3 -3.908 -3.850 -12.625 1.00 0.00 C ATOM 44 SG CYS A 3 -3.562 -2.930 -14.140 1.00 0.00 S ATOM 0 HA CYS A 3 -2.525 -2.638 -11.482 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.916 -4.912 -12.870 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.914 -3.591 -12.295 1.00 0.00 H new ATOM 49 N CYS A 4 -4.506 -4.844 -10.065 1.00 0.00 N ATOM 50 CA CYS A 4 -5.325 -5.129 -8.852 1.00 0.00 C ATOM 51 C CYS A 4 -4.509 -5.798 -7.735 1.00 0.00 C ATOM 52 O CYS A 4 -5.015 -5.998 -6.646 1.00 0.00 O ATOM 53 CB CYS A 4 -6.492 -6.024 -9.288 1.00 0.00 C ATOM 54 SG CYS A 4 -7.564 -5.410 -10.612 1.00 0.00 S ATOM 0 H CYS A 4 -4.615 -5.523 -10.818 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.687 -4.191 -8.432 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.081 -6.983 -9.605 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.114 -6.217 -8.414 1.00 0.00 H new ATOM 59 N THR A 5 -3.276 -6.120 -8.043 1.00 0.00 N ATOM 60 CA THR A 5 -2.366 -6.778 -7.054 1.00 0.00 C ATOM 61 C THR A 5 -2.211 -5.850 -5.817 1.00 0.00 C ATOM 62 O THR A 5 -1.538 -4.843 -5.921 1.00 0.00 O ATOM 63 CB THR A 5 -1.002 -7.020 -7.750 1.00 0.00 C ATOM 64 OG1 THR A 5 -1.286 -8.012 -8.727 1.00 0.00 O ATOM 65 CG2 THR A 5 0.015 -7.700 -6.814 1.00 0.00 C ATOM 0 H THR A 5 -2.854 -5.951 -8.956 1.00 0.00 H new ATOM 0 HA THR A 5 -2.768 -7.732 -6.714 1.00 0.00 H new ATOM 0 HB THR A 5 -0.598 -6.072 -8.106 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.468 -8.227 -9.222 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.955 -7.849 -7.345 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.187 -7.068 -5.943 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.376 -8.665 -6.491 1.00 0.00 H new ATOM 103 N ARG A 8 -3.900 -1.978 -4.912 1.00 0.00 N ATOM 104 CA ARG A 8 -4.248 -1.762 -6.348 1.00 0.00 C ATOM 105 C ARG A 8 -3.506 -0.560 -6.964 1.00 0.00 C ATOM 106 O ARG A 8 -2.871 0.210 -6.270 1.00 0.00 O ATOM 107 CB ARG A 8 -5.768 -1.540 -6.455 1.00 0.00 C ATOM 108 CG ARG A 8 -6.531 -2.774 -5.919 1.00 0.00 C ATOM 109 CD ARG A 8 -8.006 -2.683 -6.351 1.00 0.00 C ATOM 110 NE ARG A 8 -8.713 -3.901 -5.850 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.557 -3.806 -4.859 1.00 0.00 C ATOM 112 NH1 ARG A 8 -9.093 -3.775 -3.640 1.00 0.00 N ATOM 113 NH2 ARG A 8 -10.835 -3.747 -5.118 1.00 0.00 N ATOM 0 HA ARG A 8 -3.939 -2.646 -6.906 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.053 -0.654 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.043 -1.357 -7.494 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.082 -3.690 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.460 -2.817 -4.832 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.466 -1.782 -5.946 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.081 -2.619 -7.436 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.536 -4.807 -6.283 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.088 -3.825 -3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.736 -3.701 -2.851 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.161 -3.775 -6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.507 -3.673 -4.354 1.00 0.00 H new ATOM 127 N LYS A 9 -3.623 -0.453 -8.263 1.00 0.00 N ATOM 128 CA LYS A 9 -2.973 0.649 -9.031 1.00 0.00 C ATOM 129 C LYS A 9 -3.957 1.093 -10.122 1.00 0.00 C ATOM 130 O LYS A 9 -3.665 1.089 -11.303 1.00 0.00 O ATOM 131 CB LYS A 9 -1.650 0.112 -9.642 1.00 0.00 C ATOM 132 CG LYS A 9 -0.764 1.311 -10.047 1.00 0.00 C ATOM 133 CD LYS A 9 0.506 0.815 -10.768 1.00 0.00 C ATOM 134 CE LYS A 9 1.230 2.016 -11.404 1.00 0.00 C ATOM 135 NZ LYS A 9 1.515 3.053 -10.371 1.00 0.00 N ATOM 0 H LYS A 9 -4.158 -1.104 -8.838 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.732 1.503 -8.398 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.128 -0.515 -8.919 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.862 -0.511 -10.511 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.323 1.982 -10.700 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.488 1.884 -9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.165 0.310 -10.062 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.242 0.087 -11.535 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.161 1.686 -11.865 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.615 2.442 -12.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.989 3.921 -10.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.221 2.703 -9.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.534 3.259 -10.358 1.00 0.00 H new ATOM 149 N CYS A 10 -5.118 1.479 -9.658 1.00 0.00 N ATOM 150 CA CYS A 10 -6.214 1.946 -10.565 1.00 0.00 C ATOM 151 C CYS A 10 -5.905 3.260 -11.309 1.00 0.00 C ATOM 152 O CYS A 10 -6.797 3.887 -11.842 1.00 0.00 O ATOM 153 CB CYS A 10 -7.479 2.100 -9.715 1.00 0.00 C ATOM 154 SG CYS A 10 -8.055 0.607 -8.874 1.00 0.00 S ATOM 0 H CYS A 10 -5.359 1.491 -8.667 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.338 1.202 -11.352 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.297 2.869 -8.964 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.282 2.465 -10.356 1.00 0.00 H new ATOM 159 N LYS A 11 -4.658 3.651 -11.328 1.00 0.00 N ATOM 160 CA LYS A 11 -4.258 4.908 -12.030 1.00 0.00 C ATOM 161 C LYS A 11 -4.111 4.620 -13.533 1.00 0.00 C ATOM 162 O LYS A 11 -4.382 5.465 -14.365 1.00 0.00 O ATOM 163 CB LYS A 11 -2.918 5.391 -11.463 1.00 0.00 C ATOM 164 CG LYS A 11 -3.055 5.730 -9.951 1.00 0.00 C ATOM 165 CD LYS A 11 -1.861 5.146 -9.156 1.00 0.00 C ATOM 166 CE LYS A 11 -0.549 5.841 -9.578 1.00 0.00 C ATOM 167 NZ LYS A 11 0.585 5.322 -8.764 1.00 0.00 N ATOM 0 H LYS A 11 -3.891 3.148 -10.882 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.015 5.678 -11.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.159 4.621 -11.601 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.582 6.272 -12.010 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.096 6.811 -9.816 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.990 5.325 -9.564 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.025 5.281 -8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.786 4.073 -9.334 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.358 5.665 -10.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.640 6.919 -9.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.461 5.364 -9.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.692 5.903 -7.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.395 4.336 -8.492 1.00 0.00 H new ATOM 181 N ASP A 12 -3.689 3.415 -13.827 1.00 0.00 N ATOM 182 CA ASP A 12 -3.486 2.976 -15.240 1.00 0.00 C ATOM 183 C ASP A 12 -4.793 2.688 -15.986 1.00 0.00 C ATOM 184 O ASP A 12 -5.739 2.174 -15.424 1.00 0.00 O ATOM 185 CB ASP A 12 -2.616 1.712 -15.236 1.00 0.00 C ATOM 186 CG ASP A 12 -1.484 1.849 -14.198 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.604 2.657 -14.452 1.00 0.00 O ATOM 188 OD2 ASP A 12 -1.564 1.142 -13.207 1.00 0.00 O ATOM 0 H ASP A 12 -3.472 2.703 -13.130 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.003 3.798 -15.769 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.229 0.841 -15.004 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.193 1.550 -16.227 1.00 0.00 H new ATOM 193 N ARG A 13 -4.793 3.031 -17.251 1.00 0.00 N ATOM 194 CA ARG A 13 -5.999 2.809 -18.114 1.00 0.00 C ATOM 195 C ARG A 13 -6.253 1.302 -18.307 1.00 0.00 C ATOM 196 O ARG A 13 -7.283 0.913 -18.818 1.00 0.00 O ATOM 197 CB ARG A 13 -5.763 3.479 -19.481 1.00 0.00 C ATOM 198 CG ARG A 13 -5.772 5.019 -19.330 1.00 0.00 C ATOM 199 CD ARG A 13 -7.219 5.537 -19.152 1.00 0.00 C ATOM 200 NE ARG A 13 -7.455 5.794 -17.699 1.00 0.00 N ATOM 201 CZ ARG A 13 -8.592 6.299 -17.307 1.00 0.00 C ATOM 202 NH1 ARG A 13 -8.779 7.587 -17.412 1.00 0.00 N ATOM 203 NH2 ARG A 13 -9.505 5.501 -16.825 1.00 0.00 N ATOM 0 H ARG A 13 -4.001 3.460 -17.729 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.874 3.245 -17.632 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.809 3.152 -19.894 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.537 3.171 -20.184 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.167 5.310 -18.471 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.320 5.479 -20.209 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.368 6.451 -19.727 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.933 4.804 -19.528 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.730 5.575 -17.016 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.043 8.180 -17.795 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.661 8.000 -17.111 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.324 4.499 -16.759 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.400 5.879 -16.514 1.00 0.00 H new ATOM 217 N ARG A 14 -5.296 0.509 -17.890 1.00 0.00 N ATOM 218 CA ARG A 14 -5.388 -0.973 -17.999 1.00 0.00 C ATOM 219 C ARG A 14 -6.051 -1.540 -16.731 1.00 0.00 C ATOM 220 O ARG A 14 -6.702 -2.566 -16.778 1.00 0.00 O ATOM 221 CB ARG A 14 -3.961 -1.540 -18.165 1.00 0.00 C ATOM 222 CG ARG A 14 -4.012 -2.948 -18.820 1.00 0.00 C ATOM 223 CD ARG A 14 -3.651 -2.861 -20.319 1.00 0.00 C ATOM 224 NE ARG A 14 -2.247 -2.362 -20.456 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.256 -3.207 -20.553 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.877 -3.863 -19.490 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.674 -3.367 -21.710 1.00 0.00 N ATOM 0 H ARG A 14 -4.430 0.843 -17.466 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.993 -1.256 -18.860 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.364 -0.867 -18.780 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.472 -1.601 -17.193 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.318 -3.618 -18.311 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.009 -3.374 -18.704 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.749 -3.841 -20.787 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.340 -2.191 -20.834 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.063 -1.359 -20.474 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.353 -3.712 -18.601 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.105 -4.527 -19.549 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.995 -2.836 -22.520 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.102 -4.023 -21.804 1.00 0.00 H new ATOM 241 N CYS A 15 -5.858 -0.841 -15.639 1.00 0.00 N ATOM 242 CA CYS A 15 -6.432 -1.252 -14.321 1.00 0.00 C ATOM 243 C CYS A 15 -7.848 -0.693 -14.108 1.00 0.00 C ATOM 244 O CYS A 15 -8.712 -1.377 -13.595 1.00 0.00 O ATOM 245 CB CYS A 15 -5.484 -0.750 -13.238 1.00 0.00 C ATOM 246 SG CYS A 15 -3.713 -1.023 -13.494 1.00 0.00 S ATOM 0 H CYS A 15 -5.312 0.020 -15.607 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.527 -2.337 -14.285 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.646 0.321 -13.118 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.766 -1.223 -12.297 1.00 0.00 H new ATOM 251 N LYS A 16 -8.044 0.540 -14.504 1.00 0.00 N ATOM 252 CA LYS A 16 -9.378 1.208 -14.361 1.00 0.00 C ATOM 253 C LYS A 16 -10.569 0.335 -14.847 1.00 0.00 C ATOM 254 O LYS A 16 -11.538 0.215 -14.120 1.00 0.00 O ATOM 255 CB LYS A 16 -9.348 2.544 -15.160 1.00 0.00 C ATOM 256 CG LYS A 16 -8.792 3.672 -14.271 1.00 0.00 C ATOM 257 CD LYS A 16 -9.951 4.385 -13.540 1.00 0.00 C ATOM 258 CE LYS A 16 -9.399 5.265 -12.403 1.00 0.00 C ATOM 259 NZ LYS A 16 -10.341 6.387 -12.134 1.00 0.00 N ATOM 0 H LYS A 16 -7.323 1.124 -14.928 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.543 1.380 -13.297 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.729 2.432 -16.050 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.352 2.798 -15.500 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.090 3.262 -13.545 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.239 4.388 -14.880 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.513 4.998 -14.245 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.644 3.648 -13.136 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.263 4.668 -11.501 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.420 5.657 -12.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.965 6.979 -11.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.450 6.963 -12.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.267 6.004 -11.855 1.00 0.00 H new ATOM 288 N MET A 18 -10.860 -2.786 -15.267 1.00 0.00 N ATOM 289 CA MET A 18 -10.975 -4.061 -14.500 1.00 0.00 C ATOM 290 C MET A 18 -11.901 -3.841 -13.301 1.00 0.00 C ATOM 291 O MET A 18 -11.821 -2.847 -12.608 1.00 0.00 O ATOM 292 CB MET A 18 -9.570 -4.489 -14.032 1.00 0.00 C ATOM 293 CG MET A 18 -8.858 -5.265 -15.160 1.00 0.00 C ATOM 294 SD MET A 18 -8.015 -6.793 -14.685 1.00 0.00 S ATOM 295 CE MET A 18 -9.435 -7.905 -14.847 1.00 0.00 C ATOM 0 HA MET A 18 -11.394 -4.848 -15.126 1.00 0.00 H new ATOM 0 HB2 MET A 18 -8.985 -3.611 -13.756 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.647 -5.113 -13.142 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.596 -5.507 -15.925 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.126 -4.601 -15.621 1.00 0.00 H new ATOM 0 HE1 MET A 18 -9.132 -8.921 -14.595 1.00 0.00 H new ATOM 0 HE2 MET A 18 -10.227 -7.585 -14.170 1.00 0.00 H new ATOM 0 HE3 MET A 18 -9.802 -7.879 -15.873 1.00 0.00 H new ATOM 305 N LYS A 19 -12.764 -4.799 -13.098 1.00 0.00 N ATOM 306 CA LYS A 19 -13.756 -4.759 -11.973 1.00 0.00 C ATOM 307 C LYS A 19 -13.216 -4.281 -10.613 1.00 0.00 C ATOM 308 O LYS A 19 -13.904 -3.559 -9.916 1.00 0.00 O ATOM 309 CB LYS A 19 -14.356 -6.171 -11.808 1.00 0.00 C ATOM 310 CG LYS A 19 -15.278 -6.507 -13.009 1.00 0.00 C ATOM 311 CD LYS A 19 -16.688 -5.897 -12.809 1.00 0.00 C ATOM 312 CE LYS A 19 -17.555 -6.831 -11.941 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.849 -6.164 -11.625 1.00 0.00 N ATOM 0 H LYS A 19 -12.828 -5.634 -13.680 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.495 -4.010 -12.258 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.556 -6.908 -11.738 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.923 -6.226 -10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.838 -6.123 -13.929 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.357 -7.588 -13.121 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.605 -4.920 -12.333 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.165 -5.741 -13.777 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.737 -7.768 -12.467 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.028 -7.080 -11.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.432 -6.796 -11.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.667 -5.281 -11.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.353 -5.948 -12.509 1.00 0.00 H new ATOM 327 N CYS A 20 -12.015 -4.686 -10.275 1.00 0.00 N ATOM 328 CA CYS A 20 -11.400 -4.279 -8.969 1.00 0.00 C ATOM 329 C CYS A 20 -11.342 -2.757 -8.734 1.00 0.00 C ATOM 330 O CYS A 20 -11.189 -2.314 -7.611 1.00 0.00 O ATOM 331 CB CYS A 20 -9.979 -4.850 -8.888 1.00 0.00 C ATOM 332 SG CYS A 20 -8.632 -3.958 -9.702 1.00 0.00 S ATOM 0 H CYS A 20 -11.428 -5.287 -10.853 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.048 -4.681 -8.191 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.721 -4.945 -7.833 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.005 -5.858 -9.302 1.00 0.00 H new ATOM 337 N CYS A 21 -11.462 -2.008 -9.801 1.00 0.00 N ATOM 338 CA CYS A 21 -11.429 -0.516 -9.739 1.00 0.00 C ATOM 339 C CYS A 21 -12.812 -0.018 -10.158 1.00 0.00 C ATOM 340 O CYS A 21 -13.381 0.864 -9.545 1.00 0.00 O ATOM 341 CB CYS A 21 -10.360 -0.010 -10.704 1.00 0.00 C ATOM 342 SG CYS A 21 -8.665 -0.563 -10.403 1.00 0.00 S ATOM 0 H CYS A 21 -11.585 -2.382 -10.742 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.190 -0.155 -8.739 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.642 -0.312 -11.713 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.371 1.080 -10.683 1.00 0.00 H new ATOM 347 N ALA A 22 -13.294 -0.627 -11.211 1.00 0.00 N ATOM 348 CA ALA A 22 -14.632 -0.293 -11.784 1.00 0.00 C ATOM 349 C ALA A 22 -15.010 -1.390 -12.798 1.00 0.00 C ATOM 350 O ALA A 22 -16.089 -1.934 -12.645 1.00 0.00 O ATOM 351 CB ALA A 22 -14.558 1.084 -12.484 1.00 0.00 C ATOM 352 OXT ALA A 22 -14.191 -1.627 -13.673 1.00 0.00 O ATOM 0 H ALA A 22 -12.799 -1.365 -11.712 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.386 -0.244 -10.999 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.533 1.332 -12.904 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.271 1.846 -11.759 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.818 1.047 -13.283 1.00 0.00 H new