USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 9 CYS SG : rot 180:sc= 0.00823 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -17.323 -5.894 5.074 1.00 0.00 N ATOM 96 CA PRO A 8 -16.669 -5.218 6.199 1.00 0.00 C ATOM 97 C PRO A 8 -15.181 -4.984 5.949 1.00 0.00 C ATOM 98 O PRO A 8 -14.607 -4.005 6.427 1.00 0.00 O ATOM 99 CB PRO A 8 -16.865 -6.184 7.374 1.00 0.00 C ATOM 100 CG PRO A 8 -17.986 -7.074 6.964 1.00 0.00 C ATOM 101 CD PRO A 8 -17.888 -7.194 5.473 1.00 0.00 C ATOM 0 HA PRO A 8 -17.092 -4.229 6.373 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.958 -6.757 7.568 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.105 -5.646 8.291 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -17.904 -8.051 7.441 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -18.947 -6.654 7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.245 -8.022 5.176 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.863 -7.368 5.017 1.00 0.00 H new ATOM 109 N CYS A 9 -14.567 -5.879 5.189 1.00 0.00 N ATOM 110 CA CYS A 9 -13.153 -5.769 4.864 1.00 0.00 C ATOM 111 C CYS A 9 -12.949 -5.786 3.349 1.00 0.00 C ATOM 112 O CYS A 9 -12.915 -6.849 2.725 1.00 0.00 O ATOM 113 CB CYS A 9 -12.367 -6.896 5.538 1.00 0.00 C ATOM 114 SG CYS A 9 -13.155 -8.519 5.425 1.00 0.00 S ATOM 0 H CYS A 9 -15.029 -6.693 4.784 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.778 -4.818 5.242 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.376 -6.953 5.087 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -12.224 -6.646 6.589 1.00 0.00 H new ATOM 0 HG CYS A 9 -12.413 -9.404 6.022 1.00 0.00 H new ATOM 120 N PRO A 10 -12.833 -4.596 2.740 1.00 0.00 N ATOM 121 CA PRO A 10 -12.681 -4.450 1.286 1.00 0.00 C ATOM 122 C PRO A 10 -11.421 -5.126 0.751 1.00 0.00 C ATOM 123 O PRO A 10 -10.302 -4.771 1.129 1.00 0.00 O ATOM 124 CB PRO A 10 -12.587 -2.933 1.084 1.00 0.00 C ATOM 125 CG PRO A 10 -13.174 -2.338 2.315 1.00 0.00 C ATOM 126 CD PRO A 10 -12.842 -3.292 3.422 1.00 0.00 C ATOM 0 HA PRO A 10 -13.506 -4.921 0.751 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.553 -2.617 0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.135 -2.619 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.756 -1.350 2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.252 -2.214 2.215 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.876 -3.066 3.874 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.584 -3.259 4.220 1.00 0.00 H new ATOM 134 N THR A 11 -11.607 -6.095 -0.135 1.00 0.00 N ATOM 135 CA THR A 11 -10.492 -6.788 -0.759 1.00 0.00 C ATOM 136 C THR A 11 -9.879 -5.928 -1.857 1.00 0.00 C ATOM 137 O THR A 11 -8.658 -5.863 -2.007 1.00 0.00 O ATOM 138 CB THR A 11 -10.948 -8.130 -1.357 1.00 0.00 C ATOM 139 OG1 THR A 11 -11.694 -8.865 -0.379 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.754 -8.953 -1.820 1.00 0.00 C ATOM 0 H THR A 11 -12.525 -6.419 -0.438 1.00 0.00 H new ATOM 0 HA THR A 11 -9.744 -6.979 0.010 1.00 0.00 H new ATOM 0 HB THR A 11 -11.579 -7.926 -2.222 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.985 -9.719 -0.763 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.103 -9.897 -2.239 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.204 -8.400 -2.581 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.099 -9.153 -0.972 1.00 0.00 H new ATOM 148 N ALA A 12 -10.742 -5.253 -2.607 1.00 0.00 N ATOM 149 CA ALA A 12 -10.310 -4.370 -3.683 1.00 0.00 C ATOM 150 C ALA A 12 -9.344 -3.307 -3.174 1.00 0.00 C ATOM 151 O ALA A 12 -8.361 -2.979 -3.839 1.00 0.00 O ATOM 152 CB ALA A 12 -11.516 -3.712 -4.332 1.00 0.00 C ATOM 0 H ALA A 12 -11.754 -5.302 -2.488 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.786 -4.973 -4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.183 -3.054 -5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.173 -4.480 -4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.058 -3.130 -3.587 1.00 0.00 H new ATOM 158 N PHE A 13 -9.617 -2.795 -1.979 1.00 0.00 N ATOM 159 CA PHE A 13 -8.800 -1.744 -1.384 1.00 0.00 C ATOM 160 C PHE A 13 -7.392 -2.256 -1.089 1.00 0.00 C ATOM 161 O PHE A 13 -6.418 -1.505 -1.161 1.00 0.00 O ATOM 162 CB PHE A 13 -9.457 -1.232 -0.101 1.00 0.00 C ATOM 163 CG PHE A 13 -8.876 0.055 0.400 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.364 1.269 -0.054 1.00 0.00 C ATOM 165 CD2 PHE A 13 -7.849 0.054 1.327 1.00 0.00 C ATOM 166 CE1 PHE A 13 -8.837 2.457 0.407 1.00 0.00 C ATOM 167 CE2 PHE A 13 -7.317 1.239 1.790 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.812 2.442 1.330 1.00 0.00 C ATOM 0 H PHE A 13 -10.402 -3.093 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.723 -0.922 -2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.523 -1.094 -0.279 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.359 -1.991 0.675 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.166 1.285 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.460 -0.885 1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.226 3.398 0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.514 1.225 2.512 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.397 3.371 1.692 1.00 0.00 H new ATOM 178 N ARG A 14 -7.291 -3.546 -0.785 1.00 0.00 N ATOM 179 CA ARG A 14 -6.006 -4.168 -0.485 1.00 0.00 C ATOM 180 C ARG A 14 -5.143 -4.227 -1.740 1.00 0.00 C ATOM 181 O ARG A 14 -3.915 -4.210 -1.670 1.00 0.00 O ATOM 182 CB ARG A 14 -6.209 -5.582 0.068 1.00 0.00 C ATOM 183 CG ARG A 14 -7.000 -5.637 1.366 1.00 0.00 C ATOM 184 CD ARG A 14 -6.263 -4.955 2.511 1.00 0.00 C ATOM 185 NE ARG A 14 -4.975 -5.590 2.789 1.00 0.00 N ATOM 186 CZ ARG A 14 -4.128 -5.178 3.731 1.00 0.00 C ATOM 187 NH1 ARG A 14 -4.443 -4.152 4.514 1.00 0.00 N ATOM 188 NH2 ARG A 14 -2.972 -5.802 3.903 1.00 0.00 N ATOM 0 H ARG A 14 -8.086 -4.183 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.501 -3.564 0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.722 -6.183 -0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.233 -6.040 0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.968 -5.158 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.195 -6.677 1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.104 -3.905 2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.882 -4.982 3.408 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.709 -6.398 2.227 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.337 -3.676 4.395 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.791 -3.841 5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.730 -6.599 3.314 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.324 -5.486 4.625 1.00 0.00 H new ATOM 202 N GLN A 15 -5.803 -4.287 -2.887 1.00 0.00 N ATOM 203 CA GLN A 15 -5.114 -4.341 -4.167 1.00 0.00 C ATOM 204 C GLN A 15 -4.814 -2.933 -4.665 1.00 0.00 C ATOM 205 O GLN A 15 -3.860 -2.714 -5.411 1.00 0.00 O ATOM 206 CB GLN A 15 -5.965 -5.095 -5.187 1.00 0.00 C ATOM 207 CG GLN A 15 -6.239 -6.538 -4.798 1.00 0.00 C ATOM 208 CD GLN A 15 -7.271 -7.196 -5.688 1.00 0.00 C ATOM 209 OE1 GLN A 15 -8.468 -7.144 -5.409 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.820 -7.819 -6.762 1.00 0.00 N ATOM 0 H GLN A 15 -6.821 -4.300 -2.957 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.170 -4.871 -4.037 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.914 -4.574 -5.313 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.461 -5.077 -6.153 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.310 -7.106 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.582 -6.573 -3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.819 -7.839 -6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.473 -8.280 -7.396 1.00 0.00 H new ATOM 219 N ILE A 16 -5.633 -1.981 -4.235 1.00 0.00 N ATOM 220 CA ILE A 16 -5.445 -0.587 -4.602 1.00 0.00 C ATOM 221 C ILE A 16 -4.244 0.005 -3.873 1.00 0.00 C ATOM 222 O ILE A 16 -3.322 0.516 -4.507 1.00 0.00 O ATOM 223 CB ILE A 16 -6.703 0.261 -4.287 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.887 -0.190 -5.154 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.417 1.744 -4.500 1.00 0.00 C ATOM 226 CD1 ILE A 16 -9.157 0.598 -4.905 1.00 0.00 C ATOM 0 H ILE A 16 -6.436 -2.152 -3.630 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.268 -0.560 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.966 0.110 -3.240 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.613 -0.098 -6.205 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.082 -1.246 -4.967 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.312 2.323 -4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.607 2.056 -3.842 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.128 1.913 -5.537 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.950 0.224 -5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.456 0.486 -3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.980 1.652 -5.120 1.00 0.00 H new ATOM 238 N GLY A 17 -4.247 -0.089 -2.546 1.00 0.00 N ATOM 239 CA GLY A 17 -3.200 0.538 -1.763 1.00 0.00 C ATOM 240 C GLY A 17 -3.241 2.046 -1.902 1.00 0.00 C ATOM 241 O GLY A 17 -2.545 2.615 -2.745 1.00 0.00 O ATOM 0 H GLY A 17 -4.953 -0.586 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.313 0.264 -0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.228 0.167 -2.087 1.00 0.00 H new ATOM 301 N PHE A 22 1.767 0.796 -0.815 1.00 0.00 N ATOM 302 CA PHE A 22 2.843 -0.176 -0.898 1.00 0.00 C ATOM 303 C PHE A 22 4.037 0.437 -1.619 1.00 0.00 C ATOM 304 O PHE A 22 3.874 1.236 -2.544 1.00 0.00 O ATOM 305 CB PHE A 22 2.362 -1.447 -1.609 1.00 0.00 C ATOM 306 CG PHE A 22 1.602 -1.192 -2.880 1.00 0.00 C ATOM 307 CD1 PHE A 22 0.231 -0.991 -2.854 1.00 0.00 C ATOM 308 CD2 PHE A 22 2.257 -1.153 -4.099 1.00 0.00 C ATOM 309 CE1 PHE A 22 -0.470 -0.753 -4.018 1.00 0.00 C ATOM 310 CE2 PHE A 22 1.560 -0.916 -5.267 1.00 0.00 C ATOM 311 CZ PHE A 22 0.195 -0.715 -5.227 1.00 0.00 C ATOM 0 HA PHE A 22 3.153 -0.454 0.109 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.226 -2.072 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.728 -2.013 -0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.295 -1.021 -1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.325 -1.310 -4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.538 -0.597 -3.983 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.083 -0.888 -6.212 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.352 -0.528 -6.140 1.00 0.00 H new ATOM 321 N ARG A 23 5.234 0.075 -1.191 1.00 0.00 N ATOM 322 CA ARG A 23 6.440 0.663 -1.752 1.00 0.00 C ATOM 323 C ARG A 23 7.009 -0.212 -2.855 1.00 0.00 C ATOM 324 O ARG A 23 7.647 -1.233 -2.595 1.00 0.00 O ATOM 325 CB ARG A 23 7.496 0.896 -0.670 1.00 0.00 C ATOM 326 CG ARG A 23 7.085 1.922 0.374 1.00 0.00 C ATOM 327 CD ARG A 23 8.206 2.182 1.369 1.00 0.00 C ATOM 328 NE ARG A 23 9.416 2.682 0.716 1.00 0.00 N ATOM 329 CZ ARG A 23 10.652 2.344 1.082 1.00 0.00 C ATOM 330 NH1 ARG A 23 10.844 1.505 2.091 1.00 0.00 N ATOM 331 NH2 ARG A 23 11.696 2.845 0.435 1.00 0.00 N ATOM 0 H ARG A 23 5.398 -0.619 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 23 6.165 1.628 -2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.709 -0.050 -0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.422 1.223 -1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.810 2.855 -0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.200 1.569 0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.870 2.905 2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.437 1.260 1.903 1.00 0.00 H new ATOM 0 HE ARG A 23 9.307 3.328 -0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.044 1.116 2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.792 1.249 2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.553 3.489 -0.343 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.642 2.586 0.715 1.00 0.00 H new ATOM 345 N VAL A 24 6.779 0.202 -4.087 1.00 0.00 N ATOM 346 CA VAL A 24 7.258 -0.531 -5.244 1.00 0.00 C ATOM 347 C VAL A 24 8.741 -0.259 -5.465 1.00 0.00 C ATOM 348 O VAL A 24 9.510 -1.172 -5.777 1.00 0.00 O ATOM 349 CB VAL A 24 6.475 -0.156 -6.519 1.00 0.00 C ATOM 350 CG1 VAL A 24 6.934 -0.993 -7.700 1.00 0.00 C ATOM 351 CG2 VAL A 24 4.980 -0.321 -6.297 1.00 0.00 C ATOM 0 H VAL A 24 6.259 1.050 -4.313 1.00 0.00 H new ATOM 0 HA VAL A 24 7.103 -1.591 -5.045 1.00 0.00 H new ATOM 0 HB VAL A 24 6.676 0.891 -6.745 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.368 -0.711 -8.588 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.996 -0.821 -7.877 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.768 -2.048 -7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.445 -0.052 -7.208 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.762 -1.358 -6.042 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.659 0.328 -5.482 1.00 0.00 H new ATOM 361 N ARG A 25 9.141 0.996 -5.275 1.00 0.00 N ATOM 362 CA ARG A 25 10.529 1.394 -5.474 1.00 0.00 C ATOM 363 C ARG A 25 11.445 0.705 -4.469 1.00 0.00 C ATOM 364 O ARG A 25 12.611 0.455 -4.757 1.00 0.00 O ATOM 365 CB ARG A 25 10.686 2.916 -5.375 1.00 0.00 C ATOM 366 CG ARG A 25 12.129 3.380 -5.512 1.00 0.00 C ATOM 367 CD ARG A 25 12.244 4.892 -5.641 1.00 0.00 C ATOM 368 NE ARG A 25 11.698 5.381 -6.909 1.00 0.00 N ATOM 369 CZ ARG A 25 12.400 6.083 -7.801 1.00 0.00 C ATOM 370 NH1 ARG A 25 13.674 6.382 -7.573 1.00 0.00 N ATOM 371 NH2 ARG A 25 11.824 6.484 -8.925 1.00 0.00 N ATOM 0 H ARG A 25 8.523 1.753 -4.984 1.00 0.00 H new ATOM 0 HA ARG A 25 10.819 1.082 -6.477 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.084 3.388 -6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.292 3.254 -4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.698 3.048 -4.644 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.578 2.909 -6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.717 5.367 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 25 13.291 5.183 -5.562 1.00 0.00 H new ATOM 0 HE ARG A 25 10.723 5.173 -7.123 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.124 6.075 -6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.203 6.919 -8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.847 6.256 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 25 12.358 7.021 -9.608 1.00 0.00 H new ATOM 385 N CYS A 26 10.909 0.374 -3.303 1.00 0.00 N ATOM 386 CA CYS A 26 11.690 -0.302 -2.273 1.00 0.00 C ATOM 387 C CYS A 26 12.166 -1.665 -2.765 1.00 0.00 C ATOM 388 O CYS A 26 13.273 -2.097 -2.457 1.00 0.00 O ATOM 389 CB CYS A 26 10.866 -0.469 -0.994 1.00 0.00 C ATOM 390 SG CYS A 26 11.767 -1.232 0.376 1.00 0.00 S ATOM 0 H CYS A 26 9.940 0.561 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 26 12.561 0.315 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.506 0.510 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.988 -1.074 -1.218 1.00 0.00 H new ATOM 0 HG CYS A 26 10.985 -1.327 1.410 1.00 0.00 H new ATOM 396 N CYS A 27 11.328 -2.334 -3.543 1.00 0.00 N ATOM 397 CA CYS A 27 11.661 -3.655 -4.060 1.00 0.00 C ATOM 398 C CYS A 27 12.210 -3.559 -5.479 1.00 0.00 C ATOM 399 O CYS A 27 12.594 -4.563 -6.078 1.00 0.00 O ATOM 400 CB CYS A 27 10.422 -4.552 -4.027 1.00 0.00 C ATOM 401 SG CYS A 27 9.648 -4.668 -2.396 1.00 0.00 S ATOM 0 H CYS A 27 10.414 -1.985 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 27 12.434 -4.092 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.690 -4.172 -4.740 1.00 0.00 H new ATOM 0 HB3 CYS A 27 10.700 -5.552 -4.359 1.00 0.00 H new ATOM 0 HG CYS A 27 8.608 -5.445 -2.464 1.00 0.00 H new ATOM 407 N ARG A 28 12.245 -2.346 -6.012 1.00 0.00 N ATOM 408 CA ARG A 28 12.754 -2.124 -7.356 1.00 0.00 C ATOM 409 C ARG A 28 14.182 -1.600 -7.302 1.00 0.00 C ATOM 410 O ARG A 28 15.060 -2.073 -8.022 1.00 0.00 O ATOM 411 CB ARG A 28 11.862 -1.133 -8.114 1.00 0.00 C ATOM 412 CG ARG A 28 12.273 -0.931 -9.565 1.00 0.00 C ATOM 413 CD ARG A 28 11.390 0.087 -10.271 1.00 0.00 C ATOM 414 NE ARG A 28 11.774 0.260 -11.672 1.00 0.00 N ATOM 415 CZ ARG A 28 11.094 0.995 -12.552 1.00 0.00 C ATOM 416 NH1 ARG A 28 9.983 1.623 -12.187 1.00 0.00 N ATOM 417 NH2 ARG A 28 11.527 1.097 -13.800 1.00 0.00 N ATOM 0 H ARG A 28 11.927 -1.502 -5.535 1.00 0.00 H new ATOM 0 HA ARG A 28 12.747 -3.077 -7.885 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.832 -1.487 -8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.884 -0.171 -7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.311 -0.600 -9.605 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.221 -1.883 -10.092 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.350 -0.234 -10.216 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.456 1.045 -9.755 1.00 0.00 H new ATOM 0 HE ARG A 28 12.617 -0.213 -11.997 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.645 1.545 -11.228 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.468 2.184 -12.866 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.379 0.614 -14.085 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.009 1.659 -14.475 1.00 0.00 H new ATOM 431 N ILE A 29 14.405 -0.627 -6.437 1.00 0.00 N ATOM 432 CA ILE A 29 15.699 0.019 -6.321 1.00 0.00 C ATOM 433 C ILE A 29 16.335 -0.308 -4.977 1.00 0.00 C ATOM 434 O ILE A 29 15.754 -0.030 -3.930 1.00 0.00 O ATOM 435 CB ILE A 29 15.571 1.555 -6.473 1.00 0.00 C ATOM 436 CG1 ILE A 29 15.019 1.913 -7.860 1.00 0.00 C ATOM 437 CG2 ILE A 29 16.912 2.243 -6.235 1.00 0.00 C ATOM 438 CD1 ILE A 29 15.886 1.432 -9.006 1.00 0.00 C ATOM 0 H ILE A 29 13.698 -0.264 -5.798 1.00 0.00 H new ATOM 0 HA ILE A 29 16.333 -0.359 -7.123 1.00 0.00 H new ATOM 0 HB ILE A 29 14.871 1.913 -5.718 1.00 0.00 H new ATOM 0 HG12 ILE A 29 14.022 1.484 -7.966 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.909 2.995 -7.929 1.00 0.00 H new ATOM 0 HG21 ILE A 29 16.793 3.321 -6.348 1.00 0.00 H new ATOM 0 HG22 ILE A 29 17.261 2.020 -5.227 1.00 0.00 H new ATOM 0 HG23 ILE A 29 17.641 1.880 -6.960 1.00 0.00 H new ATOM 0 HD11 ILE A 29 15.431 1.722 -9.953 1.00 0.00 H new ATOM 0 HD12 ILE A 29 16.876 1.881 -8.926 1.00 0.00 H new ATOM 0 HD13 ILE A 29 15.975 0.346 -8.964 1.00 0.00 H new