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 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0.485 (180deg=0.446) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.272) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -179:sc= 0 (180deg=-0.00117) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0652) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -1.811 -4.241 -11.261 1.00 0.00 N ATOM 40 CA CYS A 3 -2.595 -3.073 -10.761 1.00 0.00 C ATOM 41 C CYS A 3 -3.499 -3.458 -9.596 1.00 0.00 C ATOM 42 O CYS A 3 -3.501 -2.790 -8.583 1.00 0.00 O ATOM 43 CB CYS A 3 -3.470 -2.507 -11.885 1.00 0.00 C ATOM 44 SG CYS A 3 -2.667 -1.548 -13.188 1.00 0.00 S ATOM 0 HA CYS A 3 -1.878 -2.326 -10.420 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.988 -3.342 -12.357 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.232 -1.876 -11.428 1.00 0.00 H new ATOM 49 N CYS A 4 -4.234 -4.526 -9.766 1.00 0.00 N ATOM 50 CA CYS A 4 -5.157 -4.982 -8.686 1.00 0.00 C ATOM 51 C CYS A 4 -4.397 -5.733 -7.590 1.00 0.00 C ATOM 52 O CYS A 4 -4.952 -6.015 -6.544 1.00 0.00 O ATOM 53 CB CYS A 4 -6.207 -5.892 -9.305 1.00 0.00 C ATOM 54 SG CYS A 4 -7.250 -5.199 -10.612 1.00 0.00 S ATOM 0 H CYS A 4 -4.234 -5.102 -10.607 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.628 -4.113 -8.226 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.697 -6.766 -9.710 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.859 -6.245 -8.506 1.00 0.00 H new ATOM 59 N THR A 5 -3.151 -6.031 -7.866 1.00 0.00 N ATOM 60 CA THR A 5 -2.309 -6.757 -6.873 1.00 0.00 C ATOM 61 C THR A 5 -2.198 -5.847 -5.622 1.00 0.00 C ATOM 62 O THR A 5 -1.775 -4.714 -5.750 1.00 0.00 O ATOM 63 CB THR A 5 -0.915 -7.032 -7.512 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.104 -7.527 -6.452 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.199 -5.748 -7.990 1.00 0.00 C ATOM 0 H THR A 5 -2.681 -5.800 -8.742 1.00 0.00 H new ATOM 0 HA THR A 5 -2.738 -7.716 -6.585 1.00 0.00 H new ATOM 0 HB THR A 5 -1.054 -7.697 -8.365 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.794 -7.723 -6.791 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.766 -6.010 -8.425 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.811 -5.248 -8.740 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.046 -5.080 -7.143 1.00 0.00 H new ATOM 103 N ARG A 8 -4.203 -2.011 -4.404 1.00 0.00 N ATOM 104 CA ARG A 8 -4.615 -1.643 -5.795 1.00 0.00 C ATOM 105 C ARG A 8 -3.836 -0.430 -6.339 1.00 0.00 C ATOM 106 O ARG A 8 -3.261 0.339 -5.592 1.00 0.00 O ATOM 107 CB ARG A 8 -6.123 -1.335 -5.790 1.00 0.00 C ATOM 108 CG ARG A 8 -6.920 -2.650 -5.661 1.00 0.00 C ATOM 109 CD ARG A 8 -8.381 -2.414 -6.080 1.00 0.00 C ATOM 110 NE ARG A 8 -9.031 -3.745 -6.252 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.504 -4.384 -5.217 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.742 -4.181 -4.861 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.722 -5.206 -4.572 1.00 0.00 N ATOM 0 HA ARG A 8 -4.390 -2.483 -6.452 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.365 -0.668 -4.962 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.402 -0.818 -6.708 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.472 -3.421 -6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.880 -3.011 -4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.905 -1.829 -5.324 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.424 -1.846 -7.009 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.106 -4.157 -7.182 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.324 -3.531 -5.389 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.128 -4.672 -4.055 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.759 -5.340 -4.879 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.074 -5.714 -3.761 1.00 0.00 H new ATOM 127 N LYS A 9 -3.856 -0.314 -7.642 1.00 0.00 N ATOM 128 CA LYS A 9 -3.158 0.791 -8.368 1.00 0.00 C ATOM 129 C LYS A 9 -4.178 1.550 -9.228 1.00 0.00 C ATOM 130 O LYS A 9 -4.406 2.726 -9.020 1.00 0.00 O ATOM 131 CB LYS A 9 -2.069 0.132 -9.213 1.00 0.00 C ATOM 132 CG LYS A 9 -1.169 1.137 -9.950 1.00 0.00 C ATOM 133 CD LYS A 9 -0.479 0.349 -11.084 1.00 0.00 C ATOM 134 CE LYS A 9 0.716 1.109 -11.656 1.00 0.00 C ATOM 135 NZ LYS A 9 1.339 0.275 -12.724 1.00 0.00 N ATOM 0 H LYS A 9 -4.346 -0.965 -8.255 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.708 1.518 -7.693 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.450 -0.493 -8.570 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.537 -0.528 -9.944 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.756 1.963 -10.352 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.432 1.569 -9.273 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.148 -0.618 -10.705 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.198 0.151 -11.879 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.396 2.068 -12.063 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.441 1.322 -10.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.231 0.713 -13.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.531 -0.677 -12.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.690 0.207 -13.534 1.00 0.00 H new ATOM 149 N CYS A 10 -4.749 0.830 -10.166 1.00 0.00 N ATOM 150 CA CYS A 10 -5.772 1.384 -11.112 1.00 0.00 C ATOM 151 C CYS A 10 -5.332 2.695 -11.796 1.00 0.00 C ATOM 152 O CYS A 10 -6.156 3.480 -12.228 1.00 0.00 O ATOM 153 CB CYS A 10 -7.068 1.593 -10.311 1.00 0.00 C ATOM 154 SG CYS A 10 -7.611 0.222 -9.263 1.00 0.00 S ATOM 0 H CYS A 10 -4.539 -0.156 -10.319 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.916 0.675 -11.927 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.939 2.472 -9.680 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.869 1.820 -11.014 1.00 0.00 H new ATOM 159 N LYS A 11 -4.039 2.885 -11.877 1.00 0.00 N ATOM 160 CA LYS A 11 -3.474 4.116 -12.514 1.00 0.00 C ATOM 161 C LYS A 11 -3.474 4.006 -14.040 1.00 0.00 C ATOM 162 O LYS A 11 -3.808 4.952 -14.728 1.00 0.00 O ATOM 163 CB LYS A 11 -2.033 4.320 -12.009 1.00 0.00 C ATOM 164 CG LYS A 11 -2.056 4.781 -10.527 1.00 0.00 C ATOM 165 CD LYS A 11 -1.625 6.265 -10.431 1.00 0.00 C ATOM 166 CE LYS A 11 -2.123 6.881 -9.110 1.00 0.00 C ATOM 167 NZ LYS A 11 -1.735 6.023 -7.955 1.00 0.00 N ATOM 0 H LYS A 11 -3.341 2.231 -11.524 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.098 4.967 -12.241 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.470 3.391 -12.102 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.524 5.063 -12.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.057 4.656 -10.114 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.386 4.159 -9.933 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.539 6.340 -10.489 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.028 6.823 -11.276 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.703 7.879 -8.986 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.207 6.993 -9.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.830 6.565 -7.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.356 5.189 -7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.748 5.715 -8.068 1.00 0.00 H new ATOM 181 N ASP A 12 -3.100 2.848 -14.520 1.00 0.00 N ATOM 182 CA ASP A 12 -3.051 2.601 -15.992 1.00 0.00 C ATOM 183 C ASP A 12 -4.460 2.652 -16.599 1.00 0.00 C ATOM 184 O ASP A 12 -5.432 2.344 -15.934 1.00 0.00 O ATOM 185 CB ASP A 12 -2.416 1.223 -16.229 1.00 0.00 C ATOM 186 CG ASP A 12 -1.056 1.155 -15.506 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.078 1.518 -16.140 1.00 0.00 O ATOM 188 OD2 ASP A 12 -1.070 0.746 -14.358 1.00 0.00 O ATOM 0 H ASP A 12 -2.823 2.052 -13.946 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.455 3.376 -16.475 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.076 0.438 -15.860 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.282 1.051 -17.297 1.00 0.00 H new ATOM 193 N ARG A 13 -4.518 3.042 -17.849 1.00 0.00 N ATOM 194 CA ARG A 13 -5.828 3.138 -18.563 1.00 0.00 C ATOM 195 C ARG A 13 -6.527 1.772 -18.536 1.00 0.00 C ATOM 196 O ARG A 13 -7.625 1.655 -18.035 1.00 0.00 O ATOM 197 CB ARG A 13 -5.564 3.590 -20.018 1.00 0.00 C ATOM 198 CG ARG A 13 -6.907 3.853 -20.741 1.00 0.00 C ATOM 199 CD ARG A 13 -6.646 4.477 -22.132 1.00 0.00 C ATOM 200 NE ARG A 13 -7.245 5.846 -22.161 1.00 0.00 N ATOM 201 CZ ARG A 13 -6.496 6.895 -21.943 1.00 0.00 C ATOM 202 NH1 ARG A 13 -5.979 7.069 -20.758 1.00 0.00 N ATOM 203 NH2 ARG A 13 -6.292 7.734 -22.920 1.00 0.00 N ATOM 0 H ARG A 13 -3.706 3.300 -18.410 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.477 3.864 -18.074 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.956 4.495 -20.022 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.999 2.824 -20.549 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.460 2.920 -20.850 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.526 4.522 -20.144 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.575 4.529 -22.328 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.084 3.856 -22.913 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.240 5.962 -22.351 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.161 6.392 -20.018 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.392 7.882 -20.572 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.714 7.566 -23.833 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.711 8.559 -22.771 1.00 0.00 H new ATOM 217 N ARG A 14 -5.862 0.780 -19.069 1.00 0.00 N ATOM 218 CA ARG A 14 -6.426 -0.605 -19.109 1.00 0.00 C ATOM 219 C ARG A 14 -6.782 -1.163 -17.716 1.00 0.00 C ATOM 220 O ARG A 14 -7.521 -2.122 -17.618 1.00 0.00 O ATOM 221 CB ARG A 14 -5.401 -1.538 -19.780 1.00 0.00 C ATOM 222 CG ARG A 14 -5.008 -0.985 -21.172 1.00 0.00 C ATOM 223 CD ARG A 14 -4.351 -2.097 -22.006 1.00 0.00 C ATOM 224 NE ARG A 14 -3.095 -2.524 -21.319 1.00 0.00 N ATOM 225 CZ ARG A 14 -2.235 -3.275 -21.951 1.00 0.00 C ATOM 226 NH1 ARG A 14 -2.473 -4.553 -22.062 1.00 0.00 N ATOM 227 NH2 ARG A 14 -1.166 -2.720 -22.451 1.00 0.00 N ATOM 0 H ARG A 14 -4.936 0.872 -19.486 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.356 -0.557 -19.675 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.514 -1.628 -19.152 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.821 -2.538 -19.883 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.891 -0.606 -21.686 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.320 -0.147 -21.060 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.031 -2.942 -22.113 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.130 -1.737 -23.011 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.910 -2.230 -20.360 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.321 -4.951 -21.658 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.811 -5.154 -22.553 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.015 -1.717 -22.344 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.481 -3.289 -22.949 1.00 0.00 H new ATOM 241 N CYS A 15 -6.249 -0.547 -16.689 1.00 0.00 N ATOM 242 CA CYS A 15 -6.512 -0.992 -15.283 1.00 0.00 C ATOM 243 C CYS A 15 -7.713 -0.290 -14.617 1.00 0.00 C ATOM 244 O CYS A 15 -8.051 -0.605 -13.492 1.00 0.00 O ATOM 245 CB CYS A 15 -5.229 -0.740 -14.490 1.00 0.00 C ATOM 246 SG CYS A 15 -3.849 -1.871 -14.792 1.00 0.00 S ATOM 0 H CYS A 15 -5.631 0.261 -16.767 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.784 -2.048 -15.297 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.891 0.274 -14.704 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.473 -0.777 -13.428 1.00 0.00 H new ATOM 251 N LYS A 16 -8.324 0.634 -15.316 1.00 0.00 N ATOM 252 CA LYS A 16 -9.501 1.373 -14.758 1.00 0.00 C ATOM 253 C LYS A 16 -10.817 0.576 -14.961 1.00 0.00 C ATOM 254 O LYS A 16 -11.586 0.471 -14.024 1.00 0.00 O ATOM 255 CB LYS A 16 -9.587 2.761 -15.461 1.00 0.00 C ATOM 256 CG LYS A 16 -9.844 3.885 -14.428 1.00 0.00 C ATOM 257 CD LYS A 16 -11.356 3.977 -14.122 1.00 0.00 C ATOM 258 CE LYS A 16 -11.620 5.182 -13.202 1.00 0.00 C ATOM 259 NZ LYS A 16 -13.087 5.412 -13.077 1.00 0.00 N ATOM 0 H LYS A 16 -8.055 0.911 -16.260 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.369 1.504 -13.684 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.660 2.960 -15.998 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.388 2.750 -16.200 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.290 3.683 -13.512 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.483 4.838 -14.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.920 4.083 -15.049 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.698 3.059 -13.644 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.186 5.002 -12.218 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.137 6.072 -13.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.259 6.227 -12.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.490 5.603 -14.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.538 4.566 -12.673 1.00 0.00 H new ATOM 288 N MET A 18 -11.055 -2.447 -15.227 1.00 0.00 N ATOM 289 CA MET A 18 -10.866 -3.723 -14.466 1.00 0.00 C ATOM 290 C MET A 18 -11.849 -3.770 -13.290 1.00 0.00 C ATOM 291 O MET A 18 -11.898 -2.864 -12.484 1.00 0.00 O ATOM 292 CB MET A 18 -9.424 -3.797 -13.934 1.00 0.00 C ATOM 293 CG MET A 18 -8.479 -4.231 -15.061 1.00 0.00 C ATOM 294 SD MET A 18 -6.762 -4.589 -14.610 1.00 0.00 S ATOM 295 CE MET A 18 -6.978 -6.318 -14.117 1.00 0.00 C ATOM 0 HA MET A 18 -11.052 -4.569 -15.127 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.119 -2.825 -13.545 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.367 -4.504 -13.106 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.898 -5.122 -15.529 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.473 -3.446 -15.818 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.023 -6.723 -13.783 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.701 -6.377 -13.304 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.340 -6.896 -14.967 1.00 0.00 H new ATOM 305 N LYS A 19 -12.600 -4.838 -13.241 1.00 0.00 N ATOM 306 CA LYS A 19 -13.622 -5.051 -12.166 1.00 0.00 C ATOM 307 C LYS A 19 -13.139 -4.731 -10.737 1.00 0.00 C ATOM 308 O LYS A 19 -13.889 -4.184 -9.952 1.00 0.00 O ATOM 309 CB LYS A 19 -14.099 -6.525 -12.244 1.00 0.00 C ATOM 310 CG LYS A 19 -12.910 -7.522 -12.102 1.00 0.00 C ATOM 311 CD LYS A 19 -12.790 -8.033 -10.637 1.00 0.00 C ATOM 312 CE LYS A 19 -12.966 -9.562 -10.589 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.351 -9.936 -10.997 1.00 0.00 N ATOM 0 H LYS A 19 -12.548 -5.596 -13.921 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.431 -4.345 -12.353 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.829 -6.714 -11.457 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.605 -6.694 -13.195 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.055 -8.366 -12.776 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.982 -7.033 -12.399 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.818 -7.759 -10.227 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.545 -7.553 -10.014 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.243 -10.039 -11.251 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.765 -9.927 -9.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.539 -10.921 -10.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.033 -9.309 -10.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.447 -9.839 -12.028 1.00 0.00 H new ATOM 327 N CYS A 20 -11.907 -5.077 -10.449 1.00 0.00 N ATOM 328 CA CYS A 20 -11.322 -4.824 -9.094 1.00 0.00 C ATOM 329 C CYS A 20 -11.375 -3.345 -8.673 1.00 0.00 C ATOM 330 O CYS A 20 -11.517 -3.042 -7.504 1.00 0.00 O ATOM 331 CB CYS A 20 -9.861 -5.300 -9.087 1.00 0.00 C ATOM 332 SG CYS A 20 -8.581 -4.110 -9.557 1.00 0.00 S ATOM 0 H CYS A 20 -11.273 -5.531 -11.106 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.925 -5.378 -8.375 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.631 -5.660 -8.084 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.785 -6.156 -9.758 1.00 0.00 H new ATOM 337 N CYS A 21 -11.258 -2.475 -9.644 1.00 0.00 N ATOM 338 CA CYS A 21 -11.291 -1.001 -9.392 1.00 0.00 C ATOM 339 C CYS A 21 -12.735 -0.531 -9.588 1.00 0.00 C ATOM 340 O CYS A 21 -13.282 0.197 -8.784 1.00 0.00 O ATOM 341 CB CYS A 21 -10.359 -0.311 -10.394 1.00 0.00 C ATOM 342 SG CYS A 21 -8.671 -0.950 -10.520 1.00 0.00 S ATOM 0 H CYS A 21 -11.138 -2.731 -10.624 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.959 -0.759 -8.383 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.818 -0.371 -11.381 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.303 0.746 -10.132 1.00 0.00 H new ATOM 347 N ALA A 22 -13.289 -0.990 -10.681 1.00 0.00 N ATOM 348 CA ALA A 22 -14.689 -0.660 -11.070 1.00 0.00 C ATOM 349 C ALA A 22 -15.136 -1.703 -12.113 1.00 0.00 C ATOM 350 O ALA A 22 -16.113 -2.374 -11.828 1.00 0.00 O ATOM 351 CB ALA A 22 -14.731 0.760 -11.671 1.00 0.00 C ATOM 0 H ALA A 22 -12.809 -1.601 -11.341 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.355 -0.684 -10.208 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.754 1.004 -11.957 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.379 1.479 -10.931 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.089 0.802 -12.551 1.00 0.00 H new