USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 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+ 178:sc= 0 (180deg=-0.00358) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= -1.47 (180deg=-1.78) USER MOD Single : A 18 MET CE :methyl 150:sc= -0.301 (180deg=-0.699) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -1.911 -5.045 -11.322 1.00 0.00 N ATOM 40 CA CYS A 3 -2.684 -3.816 -10.971 1.00 0.00 C ATOM 41 C CYS A 3 -3.619 -4.049 -9.784 1.00 0.00 C ATOM 42 O CYS A 3 -3.731 -3.201 -8.924 1.00 0.00 O ATOM 43 CB CYS A 3 -3.505 -3.377 -12.189 1.00 0.00 C ATOM 44 SG CYS A 3 -2.698 -2.233 -13.332 1.00 0.00 S ATOM 0 HA CYS A 3 -1.974 -3.039 -10.686 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.794 -4.269 -12.745 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.424 -2.912 -11.832 1.00 0.00 H new ATOM 49 N CYS A 4 -4.265 -5.186 -9.762 1.00 0.00 N ATOM 50 CA CYS A 4 -5.201 -5.499 -8.645 1.00 0.00 C ATOM 51 C CYS A 4 -4.470 -5.997 -7.395 1.00 0.00 C ATOM 52 O CYS A 4 -5.069 -6.091 -6.341 1.00 0.00 O ATOM 53 CB CYS A 4 -6.188 -6.554 -9.127 1.00 0.00 C ATOM 54 SG CYS A 4 -7.293 -6.091 -10.483 1.00 0.00 S ATOM 0 H CYS A 4 -4.183 -5.913 -10.473 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.719 -4.583 -8.362 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.621 -7.431 -9.438 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.802 -6.856 -8.278 1.00 0.00 H new ATOM 59 N THR A 5 -3.203 -6.305 -7.541 1.00 0.00 N ATOM 60 CA THR A 5 -2.414 -6.795 -6.370 1.00 0.00 C ATOM 61 C THR A 5 -2.461 -5.722 -5.253 1.00 0.00 C ATOM 62 O THR A 5 -2.203 -4.567 -5.532 1.00 0.00 O ATOM 63 CB THR A 5 -0.951 -7.061 -6.823 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.231 -7.401 -5.642 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.250 -5.795 -7.364 1.00 0.00 C ATOM 0 H THR A 5 -2.685 -6.238 -8.417 1.00 0.00 H new ATOM 0 HA THR A 5 -2.833 -7.724 -5.983 1.00 0.00 H new ATOM 0 HB THR A 5 -0.969 -7.822 -7.603 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.705 -7.582 -5.870 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.768 -6.043 -7.665 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.800 -5.414 -8.225 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.223 -5.033 -6.585 1.00 0.00 H new ATOM 103 N ARG A 8 -4.099 -1.999 -4.606 1.00 0.00 N ATOM 104 CA ARG A 8 -4.403 -1.818 -6.059 1.00 0.00 C ATOM 105 C ARG A 8 -3.673 -0.613 -6.686 1.00 0.00 C ATOM 106 O ARG A 8 -3.167 0.251 -5.996 1.00 0.00 O ATOM 107 CB ARG A 8 -5.923 -1.641 -6.221 1.00 0.00 C ATOM 108 CG ARG A 8 -6.644 -2.947 -5.817 1.00 0.00 C ATOM 109 CD ARG A 8 -8.043 -3.012 -6.474 1.00 0.00 C ATOM 110 NE ARG A 8 -9.077 -2.981 -5.397 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.588 -1.844 -5.007 1.00 0.00 C ATOM 112 NH1 ARG A 8 -8.806 -0.936 -4.489 1.00 0.00 N ATOM 113 NH2 ARG A 8 -10.870 -1.648 -5.146 1.00 0.00 N ATOM 0 HA ARG A 8 -4.047 -2.704 -6.584 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.271 -0.815 -5.601 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.161 -1.387 -7.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.050 -3.808 -6.123 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.741 -2.996 -4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.181 -2.172 -7.155 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.141 -3.922 -7.066 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.386 -3.852 -4.964 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.807 -1.118 -4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.194 -0.044 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.456 -2.377 -5.554 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.286 -0.766 -4.847 1.00 0.00 H new ATOM 127 N LYS A 9 -3.661 -0.617 -7.994 1.00 0.00 N ATOM 128 CA LYS A 9 -3.002 0.453 -8.799 1.00 0.00 C ATOM 129 C LYS A 9 -4.086 1.269 -9.518 1.00 0.00 C ATOM 130 O LYS A 9 -4.343 2.399 -9.156 1.00 0.00 O ATOM 131 CB LYS A 9 -2.044 -0.251 -9.788 1.00 0.00 C ATOM 132 CG LYS A 9 -1.221 0.769 -10.599 1.00 0.00 C ATOM 133 CD LYS A 9 -0.194 -0.005 -11.457 1.00 0.00 C ATOM 134 CE LYS A 9 0.713 0.986 -12.202 1.00 0.00 C ATOM 135 NZ LYS A 9 1.761 1.504 -11.280 1.00 0.00 N ATOM 0 H LYS A 9 -4.098 -1.347 -8.557 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.430 1.147 -8.183 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.371 -0.909 -9.238 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.619 -0.880 -10.468 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.876 1.364 -11.236 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.711 1.462 -9.930 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.407 -0.656 -10.822 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.712 -0.646 -12.171 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.178 0.495 -13.057 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.120 1.812 -12.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.392 2.148 -11.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.310 2.018 -10.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.314 0.709 -10.901 1.00 0.00 H new ATOM 149 N CYS A 10 -4.681 0.653 -10.513 1.00 0.00 N ATOM 150 CA CYS A 10 -5.765 1.288 -11.331 1.00 0.00 C ATOM 151 C CYS A 10 -5.403 2.686 -11.878 1.00 0.00 C ATOM 152 O CYS A 10 -6.266 3.431 -12.304 1.00 0.00 O ATOM 153 CB CYS A 10 -7.020 1.361 -10.452 1.00 0.00 C ATOM 154 SG CYS A 10 -7.418 -0.081 -9.434 1.00 0.00 S ATOM 0 H CYS A 10 -4.451 -0.298 -10.801 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.927 0.674 -12.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.916 2.221 -9.790 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.873 1.559 -11.101 1.00 0.00 H new ATOM 159 N LYS A 11 -4.131 2.991 -11.853 1.00 0.00 N ATOM 160 CA LYS A 11 -3.628 4.312 -12.349 1.00 0.00 C ATOM 161 C LYS A 11 -3.538 4.277 -13.881 1.00 0.00 C ATOM 162 O LYS A 11 -3.516 5.299 -14.539 1.00 0.00 O ATOM 163 CB LYS A 11 -2.236 4.562 -11.733 1.00 0.00 C ATOM 164 CG LYS A 11 -2.038 6.067 -11.469 1.00 0.00 C ATOM 165 CD LYS A 11 -0.586 6.306 -11.002 1.00 0.00 C ATOM 166 CE LYS A 11 -0.480 7.671 -10.300 1.00 0.00 C ATOM 167 NZ LYS A 11 0.944 7.952 -9.969 1.00 0.00 N ATOM 0 H LYS A 11 -3.403 2.368 -11.503 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.305 5.116 -12.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.136 4.005 -10.801 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.461 4.198 -12.407 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.242 6.639 -12.375 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.740 6.412 -10.710 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.278 5.512 -10.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.090 6.273 -11.856 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.876 8.455 -10.946 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.082 7.672 -9.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.015 8.875 -9.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.307 7.209 -9.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.507 7.968 -10.843 1.00 0.00 H new ATOM 181 N ASP A 12 -3.491 3.069 -14.380 1.00 0.00 N ATOM 182 CA ASP A 12 -3.400 2.799 -15.840 1.00 0.00 C ATOM 183 C ASP A 12 -4.807 2.805 -16.446 1.00 0.00 C ATOM 184 O ASP A 12 -5.736 2.302 -15.843 1.00 0.00 O ATOM 185 CB ASP A 12 -2.738 1.412 -16.065 1.00 0.00 C ATOM 186 CG ASP A 12 -1.766 1.051 -14.917 1.00 0.00 C ATOM 187 OD1 ASP A 12 -2.266 0.645 -13.879 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.577 1.199 -15.141 1.00 0.00 O ATOM 0 H ASP A 12 -3.513 2.226 -13.807 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.797 3.570 -16.320 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.511 0.648 -16.142 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.198 1.415 -17.012 1.00 0.00 H new ATOM 193 N ARG A 13 -4.918 3.375 -17.621 1.00 0.00 N ATOM 194 CA ARG A 13 -6.242 3.439 -18.315 1.00 0.00 C ATOM 195 C ARG A 13 -6.735 2.016 -18.619 1.00 0.00 C ATOM 196 O ARG A 13 -7.922 1.775 -18.706 1.00 0.00 O ATOM 197 CB ARG A 13 -6.084 4.236 -19.623 1.00 0.00 C ATOM 198 CG ARG A 13 -7.485 4.589 -20.191 1.00 0.00 C ATOM 199 CD ARG A 13 -7.431 5.944 -20.917 1.00 0.00 C ATOM 200 NE ARG A 13 -7.233 7.012 -19.892 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.177 8.262 -20.261 1.00 0.00 C ATOM 202 NH1 ARG A 13 -6.024 8.764 -20.610 1.00 0.00 N ATOM 203 NH2 ARG A 13 -8.275 8.966 -20.270 1.00 0.00 N ATOM 0 H ARG A 13 -4.144 3.801 -18.132 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.973 3.934 -17.675 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.515 5.147 -19.439 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.522 3.651 -20.351 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.814 3.811 -20.880 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.215 4.629 -19.383 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.616 5.956 -21.641 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.353 6.115 -21.472 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.142 6.765 -18.907 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.187 8.181 -20.591 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.960 9.739 -20.902 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.158 8.538 -19.992 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.251 9.945 -20.555 1.00 0.00 H new ATOM 217 N ARG A 14 -5.787 1.125 -18.768 1.00 0.00 N ATOM 218 CA ARG A 14 -6.087 -0.305 -19.062 1.00 0.00 C ATOM 219 C ARG A 14 -6.609 -0.987 -17.785 1.00 0.00 C ATOM 220 O ARG A 14 -7.428 -1.883 -17.843 1.00 0.00 O ATOM 221 CB ARG A 14 -4.789 -0.982 -19.551 1.00 0.00 C ATOM 222 CG ARG A 14 -5.111 -2.219 -20.427 1.00 0.00 C ATOM 223 CD ARG A 14 -5.437 -1.787 -21.874 1.00 0.00 C ATOM 224 NE ARG A 14 -4.217 -1.172 -22.481 1.00 0.00 N ATOM 225 CZ ARG A 14 -3.432 -1.889 -23.239 1.00 0.00 C ATOM 226 NH1 ARG A 14 -2.469 -2.571 -22.684 1.00 0.00 N ATOM 227 NH2 ARG A 14 -3.638 -1.900 -24.528 1.00 0.00 N ATOM 0 H ARG A 14 -4.792 1.338 -18.696 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.852 -0.389 -19.834 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.195 -0.270 -20.124 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.186 -1.284 -18.695 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.262 -2.902 -20.428 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.956 -2.762 -20.004 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.758 -2.647 -22.461 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.261 -1.073 -21.878 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.998 -0.192 -22.303 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.338 -2.539 -21.673 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.846 -3.137 -23.261 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.402 -1.354 -24.927 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.035 -2.454 -25.136 1.00 0.00 H new ATOM 241 N CYS A 15 -6.102 -0.523 -16.669 1.00 0.00 N ATOM 242 CA CYS A 15 -6.489 -1.061 -15.330 1.00 0.00 C ATOM 243 C CYS A 15 -7.616 -0.236 -14.687 1.00 0.00 C ATOM 244 O CYS A 15 -7.962 -0.453 -13.542 1.00 0.00 O ATOM 245 CB CYS A 15 -5.226 -1.047 -14.470 1.00 0.00 C ATOM 246 SG CYS A 15 -3.918 -2.204 -14.940 1.00 0.00 S ATOM 0 H CYS A 15 -5.415 0.230 -16.632 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.883 -2.073 -15.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.812 -0.039 -14.488 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.513 -1.256 -13.439 1.00 0.00 H new ATOM 251 N LYS A 16 -8.158 0.689 -15.440 1.00 0.00 N ATOM 252 CA LYS A 16 -9.264 1.549 -14.917 1.00 0.00 C ATOM 253 C LYS A 16 -10.620 0.798 -14.913 1.00 0.00 C ATOM 254 O LYS A 16 -11.302 0.828 -13.907 1.00 0.00 O ATOM 255 CB LYS A 16 -9.359 2.824 -15.798 1.00 0.00 C ATOM 256 CG LYS A 16 -9.794 4.028 -14.937 1.00 0.00 C ATOM 257 CD LYS A 16 -9.972 5.274 -15.842 1.00 0.00 C ATOM 258 CE LYS A 16 -8.614 5.973 -16.064 1.00 0.00 C ATOM 259 NZ LYS A 16 -8.651 6.758 -17.331 1.00 0.00 N ATOM 0 H LYS A 16 -7.880 0.886 -16.401 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.042 1.818 -13.884 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.394 3.028 -16.262 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.074 2.666 -16.605 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.728 3.802 -14.423 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.047 4.227 -14.168 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.397 4.978 -16.801 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.675 5.968 -15.382 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.392 6.631 -15.224 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.816 5.232 -16.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.766 7.294 -17.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.759 6.110 -18.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.454 7.418 -17.307 1.00 0.00 H new ATOM 288 N MET A 18 -11.151 -2.307 -15.003 1.00 0.00 N ATOM 289 CA MET A 18 -10.972 -3.584 -14.241 1.00 0.00 C ATOM 290 C MET A 18 -11.998 -3.775 -13.111 1.00 0.00 C ATOM 291 O MET A 18 -12.322 -2.847 -12.395 1.00 0.00 O ATOM 292 CB MET A 18 -9.536 -3.598 -13.663 1.00 0.00 C ATOM 293 CG MET A 18 -8.609 -4.451 -14.546 1.00 0.00 C ATOM 294 SD MET A 18 -8.334 -6.168 -14.037 1.00 0.00 S ATOM 295 CE MET A 18 -9.738 -6.934 -14.886 1.00 0.00 C ATOM 0 HA MET A 18 -11.134 -4.412 -14.931 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.153 -2.580 -13.600 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.550 -3.996 -12.648 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.018 -4.459 -15.556 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.640 -3.954 -14.598 1.00 0.00 H new ATOM 0 HE1 MET A 18 -9.485 -7.960 -15.155 1.00 0.00 H new ATOM 0 HE2 MET A 18 -10.606 -6.935 -14.226 1.00 0.00 H new ATOM 0 HE3 MET A 18 -9.970 -6.369 -15.789 1.00 0.00 H new ATOM 305 N LYS A 19 -12.467 -4.993 -13.009 1.00 0.00 N ATOM 306 CA LYS A 19 -13.476 -5.368 -11.970 1.00 0.00 C ATOM 307 C LYS A 19 -13.000 -5.015 -10.556 1.00 0.00 C ATOM 308 O LYS A 19 -13.772 -4.509 -9.766 1.00 0.00 O ATOM 309 CB LYS A 19 -13.760 -6.889 -12.075 1.00 0.00 C ATOM 310 CG LYS A 19 -12.445 -7.730 -12.056 1.00 0.00 C ATOM 311 CD LYS A 19 -12.442 -8.747 -13.219 1.00 0.00 C ATOM 312 CE LYS A 19 -13.460 -9.870 -12.948 1.00 0.00 C ATOM 313 NZ LYS A 19 -13.465 -10.828 -14.089 1.00 0.00 N ATOM 0 H LYS A 19 -12.186 -5.762 -13.617 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.388 -4.799 -12.152 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.400 -7.197 -11.248 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.308 -7.093 -12.995 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.582 -7.070 -12.139 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.355 -8.255 -11.105 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.687 -8.242 -14.153 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.445 -9.171 -13.338 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.205 -10.390 -12.025 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.455 -9.447 -12.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.153 -11.585 -13.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.728 -10.327 -14.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.517 -11.241 -14.199 1.00 0.00 H new ATOM 327 N CYS A 20 -11.749 -5.289 -10.274 1.00 0.00 N ATOM 328 CA CYS A 20 -11.198 -4.979 -8.925 1.00 0.00 C ATOM 329 C CYS A 20 -11.181 -3.456 -8.725 1.00 0.00 C ATOM 330 O CYS A 20 -11.344 -2.967 -7.624 1.00 0.00 O ATOM 331 CB CYS A 20 -9.773 -5.539 -8.821 1.00 0.00 C ATOM 332 SG CYS A 20 -8.435 -4.646 -9.653 1.00 0.00 S ATOM 0 H CYS A 20 -11.088 -5.715 -10.924 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.819 -5.435 -8.154 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.519 -5.607 -7.763 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.787 -6.556 -9.212 1.00 0.00 H new ATOM 337 N CYS A 21 -10.984 -2.766 -9.821 1.00 0.00 N ATOM 338 CA CYS A 21 -10.939 -1.271 -9.822 1.00 0.00 C ATOM 339 C CYS A 21 -12.335 -0.682 -10.107 1.00 0.00 C ATOM 340 O CYS A 21 -12.459 0.479 -10.445 1.00 0.00 O ATOM 341 CB CYS A 21 -9.941 -0.827 -10.899 1.00 0.00 C ATOM 342 SG CYS A 21 -8.230 -1.392 -10.737 1.00 0.00 S ATOM 0 H CYS A 21 -10.849 -3.189 -10.739 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.624 -0.909 -8.843 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.317 -1.165 -11.865 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.934 0.263 -10.923 1.00 0.00 H new ATOM 347 N ALA A 22 -13.344 -1.507 -9.956 1.00 0.00 N ATOM 348 CA ALA A 22 -14.757 -1.072 -10.198 1.00 0.00 C ATOM 349 C ALA A 22 -15.714 -1.654 -9.134 1.00 0.00 C ATOM 350 O ALA A 22 -16.823 -1.149 -9.075 1.00 0.00 O ATOM 351 CB ALA A 22 -15.172 -1.542 -11.602 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.294 -2.567 -8.440 1.00 0.00 O ATOM 0 H ALA A 22 -13.246 -2.481 -9.670 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.817 0.014 -10.128 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.199 -1.235 -11.799 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.511 -1.096 -12.345 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.100 -2.628 -11.658 1.00 0.00 H new