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= 0.123 USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= 0.397 (180deg=0.368) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -124:sc= -0.0497 (180deg=-0.644) USER MOD Single : A 18 MET CE :methyl -176:sc= 0 (180deg=-0.0369) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc=-0.00935 (180deg=-0.0833) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -1.921 -4.446 -11.256 1.00 0.00 N ATOM 40 CA CYS A 3 -2.623 -3.191 -10.809 1.00 0.00 C ATOM 41 C CYS A 3 -3.482 -3.538 -9.596 1.00 0.00 C ATOM 42 O CYS A 3 -3.431 -2.854 -8.595 1.00 0.00 O ATOM 43 CB CYS A 3 -3.583 -2.606 -11.878 1.00 0.00 C ATOM 44 SG CYS A 3 -2.902 -1.405 -13.049 1.00 0.00 S ATOM 0 HA CYS A 3 -1.849 -2.452 -10.602 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.995 -3.437 -12.451 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.416 -2.133 -11.358 1.00 0.00 H new ATOM 49 N CYS A 4 -4.240 -4.598 -9.720 1.00 0.00 N ATOM 50 CA CYS A 4 -5.125 -5.031 -8.600 1.00 0.00 C ATOM 51 C CYS A 4 -4.331 -5.790 -7.523 1.00 0.00 C ATOM 52 O CYS A 4 -4.890 -6.224 -6.535 1.00 0.00 O ATOM 53 CB CYS A 4 -6.225 -5.929 -9.176 1.00 0.00 C ATOM 54 SG CYS A 4 -7.344 -5.204 -10.401 1.00 0.00 S ATOM 0 H CYS A 4 -4.283 -5.184 -10.554 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.561 -4.152 -8.125 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.747 -6.797 -9.630 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.828 -6.296 -8.346 1.00 0.00 H new ATOM 59 N THR A 5 -3.047 -5.920 -7.756 1.00 0.00 N ATOM 60 CA THR A 5 -2.140 -6.632 -6.800 1.00 0.00 C ATOM 61 C THR A 5 -2.099 -5.793 -5.499 1.00 0.00 C ATOM 62 O THR A 5 -1.541 -4.714 -5.526 1.00 0.00 O ATOM 63 CB THR A 5 -0.703 -6.743 -7.410 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.826 -6.471 -8.802 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.171 -8.187 -7.332 1.00 0.00 C ATOM 0 H THR A 5 -2.580 -5.555 -8.586 1.00 0.00 H new ATOM 0 HA THR A 5 -2.501 -7.641 -6.600 1.00 0.00 H new ATOM 0 HB THR A 5 -0.041 -6.065 -6.871 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.056 -6.528 -9.226 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.829 -8.230 -7.764 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.130 -8.504 -6.290 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.835 -8.850 -7.887 1.00 0.00 H new ATOM 103 N ARG A 8 -3.989 -2.110 -4.306 1.00 0.00 N ATOM 104 CA ARG A 8 -4.365 -1.775 -5.715 1.00 0.00 C ATOM 105 C ARG A 8 -3.654 -0.519 -6.250 1.00 0.00 C ATOM 106 O ARG A 8 -3.108 0.263 -5.496 1.00 0.00 O ATOM 107 CB ARG A 8 -5.883 -1.566 -5.779 1.00 0.00 C ATOM 108 CG ARG A 8 -6.606 -2.892 -5.469 1.00 0.00 C ATOM 109 CD ARG A 8 -8.074 -2.775 -5.907 1.00 0.00 C ATOM 110 NE ARG A 8 -8.742 -4.080 -5.627 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.649 -4.166 -4.693 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.800 -3.575 -4.871 1.00 0.00 N ATOM 113 NH2 ARG A 8 -9.368 -4.840 -3.613 1.00 0.00 N ATOM 0 HA ARG A 8 -4.049 -2.606 -6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.184 -0.801 -5.064 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.169 -1.208 -6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.121 -3.716 -5.992 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.547 -3.113 -4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.570 -1.969 -5.367 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.137 -2.534 -6.968 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.489 -4.907 -6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.979 -3.056 -5.731 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.520 -3.633 -4.151 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.456 -5.285 -3.513 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.060 -4.922 -2.868 1.00 0.00 H new ATOM 127 N LYS A 9 -3.695 -0.381 -7.553 1.00 0.00 N ATOM 128 CA LYS A 9 -3.058 0.778 -8.250 1.00 0.00 C ATOM 129 C LYS A 9 -4.109 1.486 -9.115 1.00 0.00 C ATOM 130 O LYS A 9 -4.402 2.647 -8.904 1.00 0.00 O ATOM 131 CB LYS A 9 -1.903 0.237 -9.114 1.00 0.00 C ATOM 132 CG LYS A 9 -1.053 1.400 -9.673 1.00 0.00 C ATOM 133 CD LYS A 9 -0.499 1.005 -11.061 1.00 0.00 C ATOM 134 CE LYS A 9 0.772 1.818 -11.351 1.00 0.00 C ATOM 135 NZ LYS A 9 1.389 1.367 -12.629 1.00 0.00 N ATOM 0 H LYS A 9 -4.156 -1.042 -8.178 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.665 1.501 -7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.275 -0.426 -8.518 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.303 -0.356 -9.936 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.659 2.303 -9.754 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.233 1.626 -8.992 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.276 -0.062 -11.086 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.248 1.192 -11.831 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.529 2.879 -11.410 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.483 1.699 -10.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.166 2.009 -12.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.760 0.402 -12.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.672 1.374 -13.382 1.00 0.00 H new ATOM 149 N CYS A 10 -4.635 0.747 -10.064 1.00 0.00 N ATOM 150 CA CYS A 10 -5.675 1.271 -11.007 1.00 0.00 C ATOM 151 C CYS A 10 -5.280 2.609 -11.665 1.00 0.00 C ATOM 152 O CYS A 10 -6.129 3.388 -12.057 1.00 0.00 O ATOM 153 CB CYS A 10 -6.991 1.426 -10.221 1.00 0.00 C ATOM 154 SG CYS A 10 -7.576 0.002 -9.271 1.00 0.00 S ATOM 0 H CYS A 10 -4.378 -0.226 -10.228 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.785 0.560 -11.826 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.874 2.263 -9.533 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.773 1.702 -10.928 1.00 0.00 H new ATOM 159 N LYS A 11 -3.992 2.833 -11.769 1.00 0.00 N ATOM 160 CA LYS A 11 -3.480 4.096 -12.387 1.00 0.00 C ATOM 161 C LYS A 11 -3.529 4.003 -13.917 1.00 0.00 C ATOM 162 O LYS A 11 -3.851 4.967 -14.583 1.00 0.00 O ATOM 163 CB LYS A 11 -2.031 4.322 -11.919 1.00 0.00 C ATOM 164 CG LYS A 11 -1.592 5.771 -12.243 1.00 0.00 C ATOM 165 CD LYS A 11 -0.178 6.032 -11.673 1.00 0.00 C ATOM 166 CE LYS A 11 -0.266 6.356 -10.168 1.00 0.00 C ATOM 167 NZ LYS A 11 1.103 6.529 -9.610 1.00 0.00 N ATOM 0 H LYS A 11 -3.268 2.189 -11.449 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.106 4.933 -12.077 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.953 4.140 -10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.366 3.613 -12.411 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.594 5.928 -13.322 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.302 6.479 -11.817 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.453 5.157 -11.828 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.290 6.860 -12.205 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.849 7.265 -10.015 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.784 5.553 -9.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.039 6.747 -8.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.645 5.651 -9.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.583 7.309 -10.102 1.00 0.00 H new ATOM 181 N ASP A 12 -3.208 2.839 -14.420 1.00 0.00 N ATOM 182 CA ASP A 12 -3.214 2.613 -15.896 1.00 0.00 C ATOM 183 C ASP A 12 -4.628 2.713 -16.478 1.00 0.00 C ATOM 184 O ASP A 12 -5.604 2.441 -15.802 1.00 0.00 O ATOM 185 CB ASP A 12 -2.631 1.221 -16.170 1.00 0.00 C ATOM 186 CG ASP A 12 -1.099 1.299 -16.104 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.599 1.304 -14.990 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.509 1.353 -17.171 1.00 0.00 O ATOM 0 H ASP A 12 -2.939 2.027 -13.865 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.612 3.385 -16.376 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.004 0.506 -15.437 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.948 0.866 -17.151 1.00 0.00 H new ATOM 193 N ARG A 13 -4.681 3.109 -17.726 1.00 0.00 N ATOM 194 CA ARG A 13 -5.990 3.252 -18.430 1.00 0.00 C ATOM 195 C ARG A 13 -6.653 1.874 -18.540 1.00 0.00 C ATOM 196 O ARG A 13 -7.821 1.722 -18.247 1.00 0.00 O ATOM 197 CB ARG A 13 -5.733 3.838 -19.825 1.00 0.00 C ATOM 198 CG ARG A 13 -7.044 4.414 -20.401 1.00 0.00 C ATOM 199 CD ARG A 13 -6.883 4.612 -21.917 1.00 0.00 C ATOM 200 NE ARG A 13 -6.965 3.272 -22.575 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.924 3.026 -23.426 1.00 0.00 C ATOM 202 NH1 ARG A 13 -7.773 3.400 -24.668 1.00 0.00 N ATOM 203 NH2 ARG A 13 -9.001 2.414 -23.013 1.00 0.00 N ATOM 0 H ARG A 13 -3.864 3.341 -18.291 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.654 3.917 -17.877 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.976 4.620 -19.767 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.343 3.065 -20.488 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.874 3.738 -20.196 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.281 5.363 -19.921 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.662 5.271 -22.299 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.927 5.086 -22.139 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.274 2.553 -22.360 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.918 3.875 -24.957 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.510 3.217 -25.349 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.086 2.134 -22.036 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.758 2.216 -23.668 1.00 0.00 H new ATOM 217 N ARG A 14 -5.877 0.904 -18.956 1.00 0.00 N ATOM 218 CA ARG A 14 -6.398 -0.487 -19.105 1.00 0.00 C ATOM 219 C ARG A 14 -6.817 -1.082 -17.745 1.00 0.00 C ATOM 220 O ARG A 14 -7.536 -2.062 -17.699 1.00 0.00 O ATOM 221 CB ARG A 14 -5.288 -1.352 -19.758 1.00 0.00 C ATOM 222 CG ARG A 14 -5.631 -1.634 -21.241 1.00 0.00 C ATOM 223 CD ARG A 14 -5.582 -0.335 -22.077 1.00 0.00 C ATOM 224 NE ARG A 14 -4.162 0.108 -22.184 1.00 0.00 N ATOM 225 CZ ARG A 14 -3.870 1.173 -22.880 1.00 0.00 C ATOM 226 NH1 ARG A 14 -3.844 1.087 -24.181 1.00 0.00 N ATOM 227 NH2 ARG A 14 -3.614 2.284 -22.248 1.00 0.00 N ATOM 0 H ARG A 14 -4.894 1.020 -19.201 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.288 -0.474 -19.734 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.329 -0.838 -19.691 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.184 -2.292 -19.216 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.928 -2.360 -21.649 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.624 -2.078 -21.310 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.000 -0.507 -23.069 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.186 0.441 -21.607 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.424 -0.418 -21.716 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.050 0.198 -24.638 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.618 1.908 -24.742 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.644 2.310 -21.229 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.384 3.128 -22.773 1.00 0.00 H new ATOM 241 N CYS A 15 -6.352 -0.466 -16.684 1.00 0.00 N ATOM 242 CA CYS A 15 -6.673 -0.927 -15.299 1.00 0.00 C ATOM 243 C CYS A 15 -7.896 -0.192 -14.715 1.00 0.00 C ATOM 244 O CYS A 15 -8.275 -0.446 -13.589 1.00 0.00 O ATOM 245 CB CYS A 15 -5.438 -0.682 -14.436 1.00 0.00 C ATOM 246 SG CYS A 15 -3.981 -1.716 -14.728 1.00 0.00 S ATOM 0 H CYS A 15 -5.749 0.356 -16.723 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.931 -1.986 -15.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.141 0.359 -14.566 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.730 -0.803 -13.393 1.00 0.00 H new ATOM 251 N LYS A 16 -8.479 0.691 -15.487 1.00 0.00 N ATOM 252 CA LYS A 16 -9.675 1.454 -15.011 1.00 0.00 C ATOM 253 C LYS A 16 -10.964 0.595 -15.075 1.00 0.00 C ATOM 254 O LYS A 16 -11.685 0.553 -14.098 1.00 0.00 O ATOM 255 CB LYS A 16 -9.834 2.732 -15.891 1.00 0.00 C ATOM 256 CG LYS A 16 -10.026 3.981 -15.002 1.00 0.00 C ATOM 257 CD LYS A 16 -8.644 4.517 -14.554 1.00 0.00 C ATOM 258 CE LYS A 16 -8.807 5.940 -13.994 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.214 6.881 -15.078 1.00 0.00 N ATOM 0 H LYS A 16 -8.176 0.918 -16.434 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.523 1.730 -13.968 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.954 2.859 -16.521 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.689 2.618 -16.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.565 4.752 -15.552 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.630 3.730 -14.130 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.216 3.862 -13.795 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.953 4.523 -15.397 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.555 5.942 -13.201 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.869 6.272 -13.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.533 7.666 -15.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.231 6.376 -15.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.161 7.258 -14.873 1.00 0.00 H new ATOM 288 N MET A 18 -11.232 -2.512 -15.177 1.00 0.00 N ATOM 289 CA MET A 18 -10.994 -3.750 -14.363 1.00 0.00 C ATOM 290 C MET A 18 -11.994 -3.868 -13.204 1.00 0.00 C ATOM 291 O MET A 18 -12.276 -2.895 -12.534 1.00 0.00 O ATOM 292 CB MET A 18 -9.553 -3.706 -13.811 1.00 0.00 C ATOM 293 CG MET A 18 -8.565 -4.167 -14.896 1.00 0.00 C ATOM 294 SD MET A 18 -6.846 -4.420 -14.384 1.00 0.00 S ATOM 295 CE MET A 18 -6.971 -6.157 -13.889 1.00 0.00 C ATOM 0 HA MET A 18 -11.133 -4.622 -15.003 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.308 -2.694 -13.489 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.470 -4.348 -12.934 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.935 -5.102 -15.317 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.575 -3.430 -15.699 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.019 -6.486 -13.471 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.754 -6.266 -13.138 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.215 -6.767 -14.759 1.00 0.00 H new ATOM 305 N LYS A 19 -12.491 -5.066 -13.019 1.00 0.00 N ATOM 306 CA LYS A 19 -13.482 -5.353 -11.932 1.00 0.00 C ATOM 307 C LYS A 19 -13.053 -4.820 -10.555 1.00 0.00 C ATOM 308 O LYS A 19 -13.853 -4.219 -9.865 1.00 0.00 O ATOM 309 CB LYS A 19 -13.701 -6.888 -11.864 1.00 0.00 C ATOM 310 CG LYS A 19 -12.354 -7.660 -11.708 1.00 0.00 C ATOM 311 CD LYS A 19 -12.157 -8.130 -10.243 1.00 0.00 C ATOM 312 CE LYS A 19 -12.602 -9.598 -10.092 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.065 -9.719 -10.352 1.00 0.00 N ATOM 0 H LYS A 19 -12.246 -5.876 -13.588 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.407 -4.831 -12.180 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.355 -7.125 -11.025 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.209 -7.223 -12.768 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.344 -8.521 -12.376 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.525 -7.017 -12.004 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.110 -8.028 -9.958 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.733 -7.496 -9.569 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.048 -10.228 -10.788 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.372 -9.954 -9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.384 -10.676 -10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.579 -9.021 -9.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.254 -9.544 -11.360 1.00 0.00 H new ATOM 327 N CYS A 20 -11.812 -5.051 -10.195 1.00 0.00 N ATOM 328 CA CYS A 20 -11.300 -4.572 -8.878 1.00 0.00 C ATOM 329 C CYS A 20 -11.343 -3.037 -8.820 1.00 0.00 C ATOM 330 O CYS A 20 -11.565 -2.455 -7.776 1.00 0.00 O ATOM 331 CB CYS A 20 -9.856 -5.062 -8.684 1.00 0.00 C ATOM 332 SG CYS A 20 -8.506 -4.004 -9.268 1.00 0.00 S ATOM 0 H CYS A 20 -11.130 -5.554 -10.763 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.929 -4.970 -8.082 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.704 -5.237 -7.619 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.762 -6.027 -9.182 1.00 0.00 H new ATOM 337 N CYS A 21 -11.123 -2.446 -9.968 1.00 0.00 N ATOM 338 CA CYS A 21 -11.130 -0.957 -10.115 1.00 0.00 C ATOM 339 C CYS A 21 -12.468 -0.537 -10.750 1.00 0.00 C ATOM 340 O CYS A 21 -12.560 0.505 -11.370 1.00 0.00 O ATOM 341 CB CYS A 21 -9.968 -0.547 -11.020 1.00 0.00 C ATOM 342 SG CYS A 21 -8.329 -1.232 -10.681 1.00 0.00 S ATOM 0 H CYS A 21 -10.933 -2.949 -10.835 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.018 -0.471 -9.146 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.234 -0.814 -12.043 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.887 0.539 -10.985 1.00 0.00 H new ATOM 347 N ALA A 22 -13.458 -1.378 -10.560 1.00 0.00 N ATOM 348 CA ALA A 22 -14.841 -1.167 -11.096 1.00 0.00 C ATOM 349 C ALA A 22 -14.829 -1.431 -12.619 1.00 0.00 C ATOM 350 O ALA A 22 -14.232 -0.645 -13.340 1.00 0.00 O ATOM 351 CB ALA A 22 -15.312 0.295 -10.795 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.423 -2.431 -12.988 1.00 0.00 O ATOM 0 H ALA A 22 -13.356 -2.243 -10.029 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.537 -1.855 -10.615 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.318 0.441 -11.188 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.315 0.462 -9.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.631 1.002 -11.270 1.00 0.00 H new