USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 89:sc= 1.34 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0702 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.899 -6.537 2.333 1.00 0.00 N ATOM 170 CA ARG A 11 -4.724 -5.404 3.236 1.00 0.00 C ATOM 171 C ARG A 11 -5.102 -4.113 2.524 1.00 0.00 C ATOM 172 O ARG A 11 -4.546 -3.796 1.472 1.00 0.00 O ATOM 173 CB ARG A 11 -3.285 -5.330 3.751 1.00 0.00 C ATOM 174 CG ARG A 11 -3.084 -5.982 5.111 1.00 0.00 C ATOM 175 CD ARG A 11 -3.709 -7.368 5.171 1.00 0.00 C ATOM 176 NE ARG A 11 -2.859 -8.329 5.873 1.00 0.00 N ATOM 177 CZ ARG A 11 -2.059 -9.201 5.260 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.985 -9.232 3.940 1.00 0.00 N ATOM 179 NH2 ARG A 11 -1.320 -10.046 5.962 1.00 0.00 N ATOM 0 HA ARG A 11 -5.380 -5.542 4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.625 -5.809 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.984 -4.284 3.812 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.018 -6.055 5.325 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.522 -5.352 5.885 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.675 -7.307 5.672 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.897 -7.724 4.158 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.880 -8.332 6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.543 -8.585 3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.370 -9.903 3.479 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.360 -10.033 6.981 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.711 -10.710 5.484 1.00 0.00 H new ATOM 193 N PRO A 12 -6.078 -3.371 3.076 1.00 0.00 N ATOM 194 CA PRO A 12 -6.555 -2.110 2.495 1.00 0.00 C ATOM 195 C PRO A 12 -5.482 -1.024 2.459 1.00 0.00 C ATOM 196 O PRO A 12 -4.348 -1.238 2.873 1.00 0.00 O ATOM 197 CB PRO A 12 -7.704 -1.690 3.422 1.00 0.00 C ATOM 198 CG PRO A 12 -8.074 -2.924 4.171 1.00 0.00 C ATOM 199 CD PRO A 12 -6.806 -3.714 4.306 1.00 0.00 C ATOM 0 HA PRO A 12 -6.852 -2.244 1.455 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.392 -0.896 4.101 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.550 -1.307 2.851 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.488 -2.679 5.149 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.835 -3.493 3.636 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.247 -3.433 5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.001 -4.784 4.376 1.00 0.00 H new ATOM 207 N ILE A 13 -5.867 0.147 1.967 1.00 0.00 N ATOM 208 CA ILE A 13 -4.959 1.286 1.847 1.00 0.00 C ATOM 209 C ILE A 13 -4.301 1.637 3.171 1.00 0.00 C ATOM 210 O ILE A 13 -3.084 1.548 3.312 1.00 0.00 O ATOM 211 CB ILE A 13 -5.707 2.531 1.327 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.657 2.155 0.185 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.725 3.606 0.884 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.955 1.755 -1.098 1.00 0.00 C ATOM 0 H ILE A 13 -6.815 0.336 1.640 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.186 0.989 1.139 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.303 2.936 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.292 1.331 0.511 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.313 3.001 -0.021 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.275 4.474 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.101 3.899 1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.095 3.216 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.697 1.504 -1.856 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.342 2.584 -1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.320 0.889 -0.911 1.00 0.00 H new ATOM 226 N GLY A 14 -5.113 2.035 4.135 1.00 0.00 N ATOM 227 CA GLY A 14 -4.591 2.402 5.437 1.00 0.00 C ATOM 228 C GLY A 14 -4.246 1.199 6.294 1.00 0.00 C ATOM 229 O GLY A 14 -4.597 1.151 7.471 1.00 0.00 O ATOM 0 H GLY A 14 -6.126 2.111 4.042 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.700 3.016 5.306 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.326 3.015 5.958 1.00 0.00 H new ATOM 233 N ALA A 15 -3.565 0.222 5.708 1.00 0.00 N ATOM 234 CA ALA A 15 -3.180 -0.973 6.449 1.00 0.00 C ATOM 235 C ALA A 15 -1.669 -1.141 6.495 1.00 0.00 C ATOM 236 O ALA A 15 -0.926 -0.426 5.815 1.00 0.00 O ATOM 237 CB ALA A 15 -3.812 -2.210 5.842 1.00 0.00 C ATOM 0 H ALA A 15 -3.270 0.232 4.732 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.543 -0.849 7.469 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.511 -3.089 6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.897 -2.115 5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.483 -2.317 4.808 1.00 0.00 H new ATOM 243 N SER A 16 -1.221 -2.088 7.311 1.00 0.00 N ATOM 244 CA SER A 16 0.195 -2.379 7.444 1.00 0.00 C ATOM 245 C SER A 16 0.613 -3.370 6.364 1.00 0.00 C ATOM 246 O SER A 16 -0.237 -4.055 5.793 1.00 0.00 O ATOM 247 CB SER A 16 0.486 -2.930 8.837 1.00 0.00 C ATOM 248 OG SER A 16 -0.100 -2.106 9.830 1.00 0.00 O ATOM 0 H SER A 16 -1.825 -2.669 7.892 1.00 0.00 H new ATOM 0 HA SER A 16 0.772 -1.463 7.317 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.096 -3.944 8.922 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.563 -2.988 8.994 1.00 0.00 H new ATOM 0 HG SER A 16 0.094 -2.474 10.717 1.00 0.00 H new ATOM 254 N CYS A 17 1.905 -3.470 6.093 1.00 0.00 N ATOM 255 CA CYS A 17 2.363 -4.359 5.041 1.00 0.00 C ATOM 256 C CYS A 17 3.616 -5.147 5.415 1.00 0.00 C ATOM 257 O CYS A 17 4.363 -4.787 6.326 1.00 0.00 O ATOM 258 CB CYS A 17 2.642 -3.540 3.787 1.00 0.00 C ATOM 259 SG CYS A 17 3.082 -4.518 2.325 1.00 0.00 S ATOM 0 H CYS A 17 2.642 -2.957 6.577 1.00 0.00 H new ATOM 0 HA CYS A 17 1.571 -5.089 4.872 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.760 -2.943 3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.453 -2.842 3.998 1.00 0.00 H new ATOM 264 N ARG A 18 3.812 -6.228 4.673 1.00 0.00 N ATOM 265 CA ARG A 18 4.959 -7.117 4.826 1.00 0.00 C ATOM 266 C ARG A 18 5.548 -7.430 3.446 1.00 0.00 C ATOM 267 O ARG A 18 6.752 -7.627 3.298 1.00 0.00 O ATOM 268 CB ARG A 18 4.540 -8.418 5.516 1.00 0.00 C ATOM 269 CG ARG A 18 5.709 -9.251 6.021 1.00 0.00 C ATOM 270 CD ARG A 18 5.477 -10.739 5.795 1.00 0.00 C ATOM 271 NE ARG A 18 4.092 -11.128 6.063 1.00 0.00 N ATOM 272 CZ ARG A 18 3.726 -12.076 6.917 1.00 0.00 C ATOM 273 NH1 ARG A 18 4.637 -12.739 7.623 1.00 0.00 N ATOM 274 NH2 ARG A 18 2.437 -12.359 7.055 1.00 0.00 N ATOM 0 H ARG A 18 3.169 -6.518 3.936 1.00 0.00 H new ATOM 0 HA ARG A 18 5.710 -6.623 5.442 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.887 -8.179 6.356 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.955 -9.016 4.818 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.622 -8.943 5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.858 -9.063 7.084 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.732 -10.993 4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.145 -11.311 6.439 1.00 0.00 H new ATOM 0 HE ARG A 18 3.355 -10.636 5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.627 -12.521 7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.346 -13.466 8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.742 -11.851 6.509 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.141 -13.085 7.708 1.00 0.00 H new ATOM 288 N ASP A 19 4.670 -7.458 2.447 1.00 0.00 N ATOM 289 CA ASP A 19 5.030 -7.730 1.058 1.00 0.00 C ATOM 290 C ASP A 19 3.956 -7.115 0.170 1.00 0.00 C ATOM 291 O ASP A 19 2.834 -6.925 0.636 1.00 0.00 O ATOM 292 CB ASP A 19 5.127 -9.240 0.795 1.00 0.00 C ATOM 293 CG ASP A 19 5.381 -9.568 -0.667 1.00 0.00 C ATOM 294 OD1 ASP A 19 6.554 -9.593 -1.077 1.00 0.00 O ATOM 295 OD2 ASP A 19 4.397 -9.793 -1.409 1.00 0.00 O ATOM 0 H ASP A 19 3.673 -7.290 2.582 1.00 0.00 H new ATOM 0 HA ASP A 19 6.007 -7.298 0.842 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.930 -9.659 1.401 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.202 -9.720 1.115 1.00 0.00 H new ATOM 300 N ASP A 20 4.273 -6.802 -1.081 1.00 0.00 N ATOM 301 CA ASP A 20 3.288 -6.191 -1.977 1.00 0.00 C ATOM 302 C ASP A 20 2.008 -7.016 -2.039 1.00 0.00 C ATOM 303 O ASP A 20 0.904 -6.468 -1.991 1.00 0.00 O ATOM 304 CB ASP A 20 3.821 -6.043 -3.400 1.00 0.00 C ATOM 305 CG ASP A 20 5.097 -5.227 -3.504 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.124 -4.098 -2.982 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.055 -5.702 -4.152 1.00 0.00 O ATOM 0 H ASP A 20 5.191 -6.957 -1.498 1.00 0.00 H new ATOM 0 HA ASP A 20 3.080 -5.204 -1.563 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.003 -7.035 -3.813 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.053 -5.576 -4.017 1.00 0.00 H new ATOM 312 N SER A 21 2.163 -8.338 -2.104 1.00 0.00 N ATOM 313 CA SER A 21 1.029 -9.255 -2.201 1.00 0.00 C ATOM 314 C SER A 21 0.145 -9.197 -0.956 1.00 0.00 C ATOM 315 O SER A 21 -0.994 -9.657 -0.972 1.00 0.00 O ATOM 316 CB SER A 21 1.535 -10.680 -2.423 1.00 0.00 C ATOM 317 OG SER A 21 2.705 -10.678 -3.225 1.00 0.00 O ATOM 0 H SER A 21 3.072 -8.801 -2.091 1.00 0.00 H new ATOM 0 HA SER A 21 0.419 -8.947 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.747 -11.149 -1.462 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.759 -11.276 -2.904 1.00 0.00 H new ATOM 0 HG SER A 21 3.495 -10.598 -2.651 1.00 0.00 H new ATOM 323 N GLU A 22 0.673 -8.628 0.119 1.00 0.00 N ATOM 324 CA GLU A 22 -0.076 -8.505 1.355 1.00 0.00 C ATOM 325 C GLU A 22 -1.094 -7.372 1.242 1.00 0.00 C ATOM 326 O GLU A 22 -2.150 -7.406 1.879 1.00 0.00 O ATOM 327 CB GLU A 22 0.873 -8.249 2.532 1.00 0.00 C ATOM 328 CG GLU A 22 1.751 -9.444 2.889 1.00 0.00 C ATOM 329 CD GLU A 22 1.162 -10.296 3.998 1.00 0.00 C ATOM 330 OE1 GLU A 22 0.096 -10.904 3.784 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.754 -10.349 5.098 1.00 0.00 O ATOM 0 H GLU A 22 1.618 -8.245 0.157 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.608 -9.439 1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.512 -7.399 2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.285 -7.969 3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.896 -10.060 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.735 -9.088 3.194 1.00 0.00 H new ATOM 338 N CYS A 23 -0.789 -6.385 0.403 1.00 0.00 N ATOM 339 CA CYS A 23 -1.672 -5.243 0.218 1.00 0.00 C ATOM 340 C CYS A 23 -2.542 -5.428 -1.019 1.00 0.00 C ATOM 341 O CYS A 23 -2.106 -5.993 -2.020 1.00 0.00 O ATOM 342 CB CYS A 23 -0.866 -3.948 0.101 1.00 0.00 C ATOM 343 SG CYS A 23 0.023 -3.488 1.621 1.00 0.00 S ATOM 0 H CYS A 23 0.063 -6.356 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.319 -5.174 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.146 -4.052 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.540 -3.136 -0.173 1.00 0.00 H new ATOM 348 N ILE A 24 -3.769 -4.932 -0.936 1.00 0.00 N ATOM 349 CA ILE A 24 -4.736 -5.033 -2.023 1.00 0.00 C ATOM 350 C ILE A 24 -4.218 -4.394 -3.312 1.00 0.00 C ATOM 351 O ILE A 24 -4.487 -4.876 -4.409 1.00 0.00 O ATOM 352 CB ILE A 24 -6.072 -4.365 -1.617 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.130 -4.559 -2.706 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.872 -2.882 -1.313 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.407 -3.789 -2.452 1.00 0.00 C ATOM 0 H ILE A 24 -4.124 -4.447 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.896 -6.094 -2.213 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.428 -4.850 -0.708 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.714 -4.250 -3.665 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.365 -5.620 -2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.826 -2.437 -1.030 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.163 -2.771 -0.493 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.484 -2.378 -2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.111 -3.974 -3.264 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.847 -4.114 -1.509 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.185 -2.723 -2.400 1.00 0.00 H new ATOM 367 N THR A 25 -3.469 -3.317 -3.163 1.00 0.00 N ATOM 368 CA THR A 25 -2.923 -2.595 -4.302 1.00 0.00 C ATOM 369 C THR A 25 -1.605 -3.184 -4.806 1.00 0.00 C ATOM 370 O THR A 25 -1.060 -2.711 -5.804 1.00 0.00 O ATOM 371 CB THR A 25 -2.708 -1.118 -3.938 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.263 -1.012 -2.576 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.996 -0.331 -4.117 1.00 0.00 C ATOM 0 H THR A 25 -3.222 -2.919 -2.257 1.00 0.00 H new ATOM 0 HA THR A 25 -3.653 -2.688 -5.106 1.00 0.00 H new ATOM 0 HB THR A 25 -1.949 -0.704 -4.602 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.126 -0.069 -2.349 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.824 0.713 -3.854 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.320 -0.395 -5.156 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.769 -0.745 -3.469 1.00 0.00 H new ATOM 381 N ARG A 26 -1.101 -4.215 -4.119 1.00 0.00 N ATOM 382 CA ARG A 26 0.163 -4.860 -4.494 1.00 0.00 C ATOM 383 C ARG A 26 1.296 -3.833 -4.538 1.00 0.00 C ATOM 384 O ARG A 26 2.159 -3.870 -5.418 1.00 0.00 O ATOM 385 CB ARG A 26 0.024 -5.576 -5.846 1.00 0.00 C ATOM 386 CG ARG A 26 0.958 -6.764 -6.003 1.00 0.00 C ATOM 387 CD ARG A 26 1.889 -6.595 -7.193 1.00 0.00 C ATOM 388 NE ARG A 26 3.159 -7.292 -6.987 1.00 0.00 N ATOM 389 CZ ARG A 26 4.280 -6.686 -6.593 1.00 0.00 C ATOM 390 NH1 ARG A 26 4.316 -5.365 -6.467 1.00 0.00 N ATOM 391 NH2 ARG A 26 5.368 -7.399 -6.322 1.00 0.00 N ATOM 0 H ARG A 26 -1.550 -4.622 -3.298 1.00 0.00 H new ATOM 0 HA ARG A 26 0.407 -5.606 -3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.005 -5.915 -5.964 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.218 -4.863 -6.647 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.548 -6.886 -5.094 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.371 -7.674 -6.127 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.405 -6.978 -8.092 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.078 -5.535 -7.360 1.00 0.00 H new ATOM 0 HE ARG A 26 3.189 -8.298 -7.154 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.485 -4.810 -6.672 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.175 -4.905 -6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.348 -8.415 -6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.223 -6.931 -6.021 1.00 0.00 H new ATOM 405 N LEU A 27 1.273 -2.916 -3.579 1.00 0.00 N ATOM 406 CA LEU A 27 2.285 -1.877 -3.476 1.00 0.00 C ATOM 407 C LEU A 27 2.675 -1.681 -2.016 1.00 0.00 C ATOM 408 O LEU A 27 1.999 -0.971 -1.265 1.00 0.00 O ATOM 409 CB LEU A 27 1.774 -0.560 -4.079 1.00 0.00 C ATOM 410 CG LEU A 27 2.727 0.635 -3.955 1.00 0.00 C ATOM 411 CD1 LEU A 27 4.072 0.324 -4.596 1.00 0.00 C ATOM 412 CD2 LEU A 27 2.112 1.876 -4.585 1.00 0.00 C ATOM 0 H LEU A 27 0.556 -2.873 -2.855 1.00 0.00 H new ATOM 0 HA LEU A 27 3.165 -2.186 -4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.559 -0.723 -5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.831 -0.302 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 27 2.891 0.829 -2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.731 1.186 -4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.522 -0.536 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.928 0.099 -5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.802 2.714 -4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.915 1.689 -5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.177 2.116 -4.079 1.00 0.00 H new ATOM 424 N CYS A 28 3.749 -2.340 -1.622 1.00 0.00 N ATOM 425 CA CYS A 28 4.251 -2.265 -0.265 1.00 0.00 C ATOM 426 C CYS A 28 5.253 -1.124 -0.142 1.00 0.00 C ATOM 427 O CYS A 28 6.324 -1.154 -0.745 1.00 0.00 O ATOM 428 CB CYS A 28 4.905 -3.595 0.114 1.00 0.00 C ATOM 429 SG CYS A 28 4.969 -3.911 1.905 1.00 0.00 S ATOM 0 H CYS A 28 4.298 -2.943 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 28 3.423 -2.072 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.358 -4.406 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.920 -3.614 -0.284 1.00 0.00 H new ATOM 434 N ARG A 29 4.903 -0.111 0.635 1.00 0.00 N ATOM 435 CA ARG A 29 5.776 1.035 0.806 1.00 0.00 C ATOM 436 C ARG A 29 5.912 1.395 2.282 1.00 0.00 C ATOM 437 O ARG A 29 4.916 1.476 2.996 1.00 0.00 O ATOM 438 CB ARG A 29 5.233 2.220 0.007 1.00 0.00 C ATOM 439 CG ARG A 29 6.288 3.246 -0.373 1.00 0.00 C ATOM 440 CD ARG A 29 5.869 4.039 -1.601 1.00 0.00 C ATOM 441 NE ARG A 29 6.690 5.236 -1.794 1.00 0.00 N ATOM 442 CZ ARG A 29 6.290 6.467 -1.473 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.067 6.661 -0.991 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.095 7.504 -1.657 1.00 0.00 N ATOM 0 H ARG A 29 4.026 -0.060 1.153 1.00 0.00 H new ATOM 0 HA ARG A 29 6.768 0.782 0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.761 1.846 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.456 2.713 0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.455 3.926 0.462 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.235 2.742 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.943 3.404 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.823 4.330 -1.504 1.00 0.00 H new ATOM 0 HE ARG A 29 7.620 5.122 -2.197 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.436 5.869 -0.867 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.759 7.602 -0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.027 7.363 -2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.782 8.443 -1.409 1.00 0.00 H new ATOM 458 N LYS A 30 7.160 1.596 2.725 1.00 0.00 N ATOM 459 CA LYS A 30 7.494 1.949 4.118 1.00 0.00 C ATOM 460 C LYS A 30 6.785 1.039 5.124 1.00 0.00 C ATOM 461 O LYS A 30 6.346 1.480 6.189 1.00 0.00 O ATOM 462 CB LYS A 30 7.260 3.449 4.435 1.00 0.00 C ATOM 463 CG LYS A 30 6.005 4.072 3.833 1.00 0.00 C ATOM 464 CD LYS A 30 6.109 5.591 3.759 1.00 0.00 C ATOM 465 CE LYS A 30 4.907 6.199 3.048 1.00 0.00 C ATOM 466 NZ LYS A 30 4.946 7.690 3.042 1.00 0.00 N ATOM 0 H LYS A 30 7.979 1.518 2.122 1.00 0.00 H new ATOM 0 HA LYS A 30 8.565 1.779 4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.218 3.569 5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.125 4.013 4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.843 3.669 2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.138 3.795 4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.183 6.001 4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.023 5.869 3.234 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.873 5.835 2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.992 5.864 3.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.108 8.057 2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.952 8.041 4.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.805 8.013 2.553 1.00 0.00 H new ATOM 480 N ARG A 31 6.701 -0.241 4.755 1.00 0.00 N ATOM 481 CA ARG A 31 6.083 -1.291 5.579 1.00 0.00 C ATOM 482 C ARG A 31 4.575 -1.071 5.765 1.00 0.00 C ATOM 483 O ARG A 31 3.974 -1.535 6.735 1.00 0.00 O ATOM 484 CB ARG A 31 6.796 -1.412 6.934 1.00 0.00 C ATOM 485 CG ARG A 31 6.493 -2.709 7.669 1.00 0.00 C ATOM 486 CD ARG A 31 7.665 -3.163 8.521 1.00 0.00 C ATOM 487 NE ARG A 31 8.735 -3.747 7.710 1.00 0.00 N ATOM 488 CZ ARG A 31 9.966 -3.989 8.161 1.00 0.00 C ATOM 489 NH1 ARG A 31 10.287 -3.689 9.417 1.00 0.00 N ATOM 490 NH2 ARG A 31 10.874 -4.534 7.356 1.00 0.00 N ATOM 0 H ARG A 31 7.063 -0.585 3.866 1.00 0.00 H new ATOM 0 HA ARG A 31 6.201 -2.233 5.043 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.872 -1.336 6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.506 -0.571 7.564 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.616 -2.572 8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.246 -3.487 6.946 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.056 -2.314 9.082 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.321 -3.896 9.251 1.00 0.00 H new ATOM 0 HE ARG A 31 8.526 -3.983 6.740 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.591 -3.273 10.036 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.229 -3.875 9.761 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.628 -4.767 6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.816 -4.719 7.701 1.00 0.00 H new ATOM 504 N ARG A 32 3.969 -0.360 4.832 1.00 0.00 N ATOM 505 CA ARG A 32 2.538 -0.100 4.865 1.00 0.00 C ATOM 506 C ARG A 32 1.986 -0.185 3.456 1.00 0.00 C ATOM 507 O ARG A 32 2.747 -0.285 2.492 1.00 0.00 O ATOM 508 CB ARG A 32 2.232 1.284 5.450 1.00 0.00 C ATOM 509 CG ARG A 32 2.260 1.339 6.968 1.00 0.00 C ATOM 510 CD ARG A 32 3.608 1.814 7.474 1.00 0.00 C ATOM 511 NE ARG A 32 3.681 1.829 8.935 1.00 0.00 N ATOM 512 CZ ARG A 32 4.825 1.914 9.616 1.00 0.00 C ATOM 513 NH1 ARG A 32 5.981 1.960 8.962 1.00 0.00 N ATOM 514 NH2 ARG A 32 4.811 1.948 10.946 1.00 0.00 N ATOM 0 H ARG A 32 4.450 0.053 4.033 1.00 0.00 H new ATOM 0 HA ARG A 32 2.068 -0.848 5.504 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.955 1.999 5.058 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.249 1.603 5.104 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.478 2.009 7.325 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.043 0.351 7.375 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.390 1.165 7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.804 2.816 7.093 1.00 0.00 H new ATOM 0 HE ARG A 32 2.810 1.771 9.462 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.992 1.930 7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.858 2.025 9.480 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.924 1.909 11.448 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.687 2.013 11.464 1.00 0.00 H new ATOM 528 N CYS A 33 0.676 -0.165 3.332 1.00 0.00 N ATOM 529 CA CYS A 33 0.056 -0.215 2.026 1.00 0.00 C ATOM 530 C CYS A 33 0.000 1.188 1.447 1.00 0.00 C ATOM 531 O CYS A 33 0.020 2.177 2.181 1.00 0.00 O ATOM 532 CB CYS A 33 -1.340 -0.819 2.109 1.00 0.00 C ATOM 533 SG CYS A 33 -1.371 -2.528 2.742 1.00 0.00 S ATOM 0 H CYS A 33 0.024 -0.115 4.114 1.00 0.00 H new ATOM 0 HA CYS A 33 0.651 -0.852 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.958 -0.193 2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.792 -0.801 1.117 1.00 0.00 H new