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 97:sc= 1.27 USER MOD Single : A 25 THR OG1 : rot 158:sc= 0.201 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.970 -6.897 2.507 1.00 0.00 N ATOM 170 CA ARG A 11 -4.903 -5.737 3.384 1.00 0.00 C ATOM 171 C ARG A 11 -5.236 -4.460 2.629 1.00 0.00 C ATOM 172 O ARG A 11 -4.835 -4.284 1.479 1.00 0.00 O ATOM 173 CB ARG A 11 -3.514 -5.628 4.009 1.00 0.00 C ATOM 174 CG ARG A 11 -3.175 -6.798 4.908 1.00 0.00 C ATOM 175 CD ARG A 11 -1.720 -6.764 5.341 1.00 0.00 C ATOM 176 NE ARG A 11 -1.250 -8.080 5.772 1.00 0.00 N ATOM 177 CZ ARG A 11 -1.240 -8.501 7.034 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.679 -7.715 8.013 1.00 0.00 N ATOM 179 NH2 ARG A 11 -0.790 -9.715 7.307 1.00 0.00 N ATOM 0 HA ARG A 11 -5.642 -5.868 4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.769 -5.559 3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.453 -4.705 4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.818 -6.780 5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.378 -7.732 4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.103 -6.411 4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.600 -6.050 6.156 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.906 -8.719 5.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.027 -6.780 7.799 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.667 -8.047 8.977 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.456 -10.316 6.554 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.777 -10.049 8.271 1.00 0.00 H new ATOM 193 N PRO A 12 -5.975 -3.550 3.276 1.00 0.00 N ATOM 194 CA PRO A 12 -6.363 -2.277 2.674 1.00 0.00 C ATOM 195 C PRO A 12 -5.194 -1.298 2.645 1.00 0.00 C ATOM 196 O PRO A 12 -4.241 -1.448 3.407 1.00 0.00 O ATOM 197 CB PRO A 12 -7.473 -1.771 3.596 1.00 0.00 C ATOM 198 CG PRO A 12 -7.195 -2.396 4.922 1.00 0.00 C ATOM 199 CD PRO A 12 -6.478 -3.695 4.654 1.00 0.00 C ATOM 0 HA PRO A 12 -6.682 -2.382 1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.463 -0.683 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.456 -2.059 3.223 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.583 -1.737 5.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.122 -2.572 5.467 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.664 -3.854 5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.151 -4.548 4.745 1.00 0.00 H new ATOM 207 N ILE A 13 -5.274 -0.292 1.776 1.00 0.00 N ATOM 208 CA ILE A 13 -4.204 0.701 1.642 1.00 0.00 C ATOM 209 C ILE A 13 -3.894 1.364 2.980 1.00 0.00 C ATOM 210 O ILE A 13 -2.737 1.608 3.322 1.00 0.00 O ATOM 211 CB ILE A 13 -4.553 1.776 0.580 1.00 0.00 C ATOM 212 CG1 ILE A 13 -5.377 2.929 1.167 1.00 0.00 C ATOM 213 CG2 ILE A 13 -5.319 1.130 -0.556 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.568 4.090 0.214 1.00 0.00 C ATOM 0 H ILE A 13 -6.068 -0.141 1.153 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.315 0.168 1.306 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.616 2.198 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.355 2.550 1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.887 3.290 2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.565 1.884 -1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.706 0.353 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.238 0.688 -0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.160 4.866 0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.596 4.496 -0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.086 3.745 -0.681 1.00 0.00 H new ATOM 226 N GLY A 14 -4.936 1.616 3.745 1.00 0.00 N ATOM 227 CA GLY A 14 -4.777 2.244 5.041 1.00 0.00 C ATOM 228 C GLY A 14 -4.352 1.272 6.129 1.00 0.00 C ATOM 229 O GLY A 14 -4.820 1.366 7.261 1.00 0.00 O ATOM 0 H GLY A 14 -5.900 1.396 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.036 3.039 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.718 2.712 5.329 1.00 0.00 H new ATOM 233 N ALA A 15 -3.445 0.354 5.806 1.00 0.00 N ATOM 234 CA ALA A 15 -2.983 -0.626 6.784 1.00 0.00 C ATOM 235 C ALA A 15 -1.482 -0.868 6.683 1.00 0.00 C ATOM 236 O ALA A 15 -0.784 -0.233 5.882 1.00 0.00 O ATOM 237 CB ALA A 15 -3.729 -1.939 6.613 1.00 0.00 C ATOM 0 H ALA A 15 -3.019 0.268 4.883 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.190 -0.217 7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.372 -2.659 7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.797 -1.772 6.756 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.554 -2.329 5.610 1.00 0.00 H new ATOM 243 N SER A 16 -0.997 -1.781 7.518 1.00 0.00 N ATOM 244 CA SER A 16 0.411 -2.141 7.543 1.00 0.00 C ATOM 245 C SER A 16 0.683 -3.241 6.524 1.00 0.00 C ATOM 246 O SER A 16 -0.235 -3.944 6.105 1.00 0.00 O ATOM 247 CB SER A 16 0.816 -2.597 8.945 1.00 0.00 C ATOM 248 OG SER A 16 0.639 -1.555 9.891 1.00 0.00 O ATOM 0 H SER A 16 -1.569 -2.289 8.193 1.00 0.00 H new ATOM 0 HA SER A 16 1.006 -1.266 7.281 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.220 -3.462 9.236 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.858 -2.915 8.940 1.00 0.00 H new ATOM 0 HG SER A 16 0.903 -1.872 10.780 1.00 0.00 H new ATOM 254 N CYS A 17 1.942 -3.407 6.149 1.00 0.00 N ATOM 255 CA CYS A 17 2.307 -4.396 5.151 1.00 0.00 C ATOM 256 C CYS A 17 3.544 -5.196 5.551 1.00 0.00 C ATOM 257 O CYS A 17 4.270 -4.842 6.485 1.00 0.00 O ATOM 258 CB CYS A 17 2.563 -3.674 3.828 1.00 0.00 C ATOM 259 SG CYS A 17 3.148 -4.719 2.466 1.00 0.00 S ATOM 0 H CYS A 17 2.726 -2.870 6.521 1.00 0.00 H new ATOM 0 HA CYS A 17 1.486 -5.107 5.056 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.640 -3.185 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.298 -2.887 4.000 1.00 0.00 H new ATOM 264 N ARG A 18 3.734 -6.297 4.839 1.00 0.00 N ATOM 265 CA ARG A 18 4.872 -7.197 5.013 1.00 0.00 C ATOM 266 C ARG A 18 5.434 -7.565 3.638 1.00 0.00 C ATOM 267 O ARG A 18 6.630 -7.794 3.480 1.00 0.00 O ATOM 268 CB ARG A 18 4.460 -8.478 5.744 1.00 0.00 C ATOM 269 CG ARG A 18 3.837 -8.253 7.110 1.00 0.00 C ATOM 270 CD ARG A 18 3.238 -9.540 7.658 1.00 0.00 C ATOM 271 NE ARG A 18 4.259 -10.552 7.944 1.00 0.00 N ATOM 272 CZ ARG A 18 4.434 -11.663 7.220 1.00 0.00 C ATOM 273 NH1 ARG A 18 3.710 -11.878 6.127 1.00 0.00 N ATOM 274 NH2 ARG A 18 5.359 -12.549 7.580 1.00 0.00 N ATOM 0 H ARG A 18 3.090 -6.599 4.108 1.00 0.00 H new ATOM 0 HA ARG A 18 5.626 -6.686 5.612 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.751 -9.024 5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.338 -9.113 5.860 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.592 -7.877 7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.062 -7.489 7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.682 -9.320 8.570 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.524 -9.941 6.939 1.00 0.00 H new ATOM 0 HE ARG A 18 4.873 -10.400 8.744 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.014 -11.193 5.834 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.851 -12.728 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.933 -12.380 8.406 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.494 -13.397 7.030 1.00 0.00 H new ATOM 288 N ASP A 19 4.534 -7.612 2.658 1.00 0.00 N ATOM 289 CA ASP A 19 4.853 -7.936 1.271 1.00 0.00 C ATOM 290 C ASP A 19 3.827 -7.233 0.396 1.00 0.00 C ATOM 291 O ASP A 19 2.663 -7.138 0.794 1.00 0.00 O ATOM 292 CB ASP A 19 4.790 -9.451 1.031 1.00 0.00 C ATOM 293 CG ASP A 19 5.193 -9.848 -0.381 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.382 -9.652 -1.316 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.309 -10.371 -0.556 1.00 0.00 O ATOM 0 H ASP A 19 3.543 -7.422 2.810 1.00 0.00 H new ATOM 0 HA ASP A 19 5.865 -7.608 1.034 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.444 -9.953 1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.777 -9.802 1.226 1.00 0.00 H new ATOM 300 N ASP A 20 4.230 -6.745 -0.771 1.00 0.00 N ATOM 301 CA ASP A 20 3.305 -6.029 -1.652 1.00 0.00 C ATOM 302 C ASP A 20 2.055 -6.854 -1.932 1.00 0.00 C ATOM 303 O ASP A 20 0.942 -6.329 -1.952 1.00 0.00 O ATOM 304 CB ASP A 20 3.951 -5.682 -2.994 1.00 0.00 C ATOM 305 CG ASP A 20 5.318 -5.048 -2.852 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.305 -5.793 -2.708 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.399 -3.801 -2.881 1.00 0.00 O ATOM 0 H ASP A 20 5.181 -6.829 -1.130 1.00 0.00 H new ATOM 0 HA ASP A 20 3.038 -5.112 -1.127 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.039 -6.589 -3.593 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.297 -5.002 -3.539 1.00 0.00 H new ATOM 312 N SER A 21 2.248 -8.156 -2.105 1.00 0.00 N ATOM 313 CA SER A 21 1.161 -9.077 -2.426 1.00 0.00 C ATOM 314 C SER A 21 0.125 -9.175 -1.303 1.00 0.00 C ATOM 315 O SER A 21 -0.997 -9.625 -1.529 1.00 0.00 O ATOM 316 CB SER A 21 1.739 -10.457 -2.735 1.00 0.00 C ATOM 317 OG SER A 21 2.976 -10.339 -3.421 1.00 0.00 O ATOM 0 H SER A 21 3.161 -8.604 -2.027 1.00 0.00 H new ATOM 0 HA SER A 21 0.642 -8.685 -3.301 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.883 -11.013 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.034 -11.025 -3.341 1.00 0.00 H new ATOM 0 HG SER A 21 3.714 -10.409 -2.780 1.00 0.00 H new ATOM 323 N GLU A 22 0.495 -8.749 -0.101 1.00 0.00 N ATOM 324 CA GLU A 22 -0.420 -8.795 1.033 1.00 0.00 C ATOM 325 C GLU A 22 -1.365 -7.597 1.012 1.00 0.00 C ATOM 326 O GLU A 22 -2.375 -7.577 1.715 1.00 0.00 O ATOM 327 CB GLU A 22 0.352 -8.816 2.354 1.00 0.00 C ATOM 328 CG GLU A 22 0.857 -10.194 2.748 1.00 0.00 C ATOM 329 CD GLU A 22 0.948 -10.364 4.251 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.108 -10.487 4.901 1.00 0.00 O ATOM 331 OE2 GLU A 22 2.070 -10.363 4.794 1.00 0.00 O ATOM 0 H GLU A 22 1.417 -8.370 0.113 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.005 -9.711 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.201 -8.136 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.292 -8.435 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.191 -10.954 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.839 -10.359 2.306 1.00 0.00 H new ATOM 338 N CYS A 23 -1.040 -6.606 0.197 1.00 0.00 N ATOM 339 CA CYS A 23 -1.853 -5.405 0.100 1.00 0.00 C ATOM 340 C CYS A 23 -2.702 -5.417 -1.161 1.00 0.00 C ATOM 341 O CYS A 23 -2.277 -5.910 -2.203 1.00 0.00 O ATOM 342 CB CYS A 23 -0.964 -4.163 0.112 1.00 0.00 C ATOM 343 SG CYS A 23 -0.035 -3.938 1.660 1.00 0.00 S ATOM 0 H CYS A 23 -0.218 -6.610 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.519 -5.381 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.260 -4.224 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.584 -3.283 -0.060 1.00 0.00 H new ATOM 348 N ILE A 24 -3.905 -4.865 -1.047 1.00 0.00 N ATOM 349 CA ILE A 24 -4.845 -4.781 -2.161 1.00 0.00 C ATOM 350 C ILE A 24 -4.229 -4.040 -3.347 1.00 0.00 C ATOM 351 O ILE A 24 -4.454 -4.390 -4.504 1.00 0.00 O ATOM 352 CB ILE A 24 -6.142 -4.063 -1.715 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.133 -3.936 -2.876 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.834 -2.691 -1.125 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.412 -3.224 -2.495 1.00 0.00 C ATOM 0 H ILE A 24 -4.257 -4.462 -0.179 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.084 -5.797 -2.475 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.604 -4.674 -0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.656 -3.398 -3.695 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.376 -4.931 -3.248 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.763 -2.209 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.183 -2.805 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.335 -2.076 -1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.070 -3.168 -3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.911 -3.774 -1.697 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.179 -2.216 -2.151 1.00 0.00 H new ATOM 367 N THR A 25 -3.447 -3.022 -3.038 1.00 0.00 N ATOM 368 CA THR A 25 -2.786 -2.210 -4.047 1.00 0.00 C ATOM 369 C THR A 25 -1.487 -2.849 -4.543 1.00 0.00 C ATOM 370 O THR A 25 -0.899 -2.385 -5.519 1.00 0.00 O ATOM 371 CB THR A 25 -2.474 -0.819 -3.474 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.411 -0.895 -2.040 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.535 0.189 -3.887 1.00 0.00 C ATOM 0 H THR A 25 -3.251 -2.733 -2.080 1.00 0.00 H new ATOM 0 HA THR A 25 -3.467 -2.129 -4.894 1.00 0.00 H new ATOM 0 HB THR A 25 -1.514 -0.488 -3.870 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.890 -0.140 -1.695 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.291 1.166 -3.469 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.568 0.258 -4.974 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.507 -0.133 -3.514 1.00 0.00 H new ATOM 381 N ARG A 26 -1.057 -3.917 -3.866 1.00 0.00 N ATOM 382 CA ARG A 26 0.184 -4.623 -4.202 1.00 0.00 C ATOM 383 C ARG A 26 1.363 -3.654 -4.221 1.00 0.00 C ATOM 384 O ARG A 26 2.246 -3.740 -5.072 1.00 0.00 O ATOM 385 CB ARG A 26 0.060 -5.355 -5.543 1.00 0.00 C ATOM 386 CG ARG A 26 0.896 -6.624 -5.607 1.00 0.00 C ATOM 387 CD ARG A 26 1.882 -6.603 -6.764 1.00 0.00 C ATOM 388 NE ARG A 26 2.882 -7.665 -6.639 1.00 0.00 N ATOM 389 CZ ARG A 26 3.417 -8.322 -7.667 1.00 0.00 C ATOM 390 NH1 ARG A 26 3.055 -8.028 -8.915 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.318 -9.274 -7.445 1.00 0.00 N ATOM 0 H ARG A 26 -1.557 -4.316 -3.072 1.00 0.00 H new ATOM 0 HA ARG A 26 0.365 -5.371 -3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.986 -5.606 -5.718 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.365 -4.684 -6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.440 -6.747 -4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.237 -7.487 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.343 -6.719 -7.704 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.381 -5.635 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 26 3.190 -7.919 -5.701 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.365 -7.297 -9.087 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.468 -8.534 -9.698 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.597 -9.499 -6.490 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.730 -9.779 -8.229 1.00 0.00 H new ATOM 405 N LEU A 27 1.354 -2.734 -3.267 1.00 0.00 N ATOM 406 CA LEU A 27 2.404 -1.739 -3.137 1.00 0.00 C ATOM 407 C LEU A 27 2.810 -1.621 -1.675 1.00 0.00 C ATOM 408 O LEU A 27 2.153 -0.937 -0.889 1.00 0.00 O ATOM 409 CB LEU A 27 1.919 -0.384 -3.660 1.00 0.00 C ATOM 410 CG LEU A 27 3.009 0.674 -3.834 1.00 0.00 C ATOM 411 CD1 LEU A 27 3.892 0.344 -5.027 1.00 0.00 C ATOM 412 CD2 LEU A 27 2.391 2.055 -3.986 1.00 0.00 C ATOM 0 H LEU A 27 0.619 -2.658 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 27 3.266 -2.048 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.428 -0.538 -4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.165 0.003 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 27 3.633 0.675 -2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.661 1.109 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.364 -0.626 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.285 0.312 -5.931 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.181 2.796 -4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.742 2.069 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.807 2.292 -3.097 1.00 0.00 H new ATOM 424 N CYS A 28 3.881 -2.299 -1.312 1.00 0.00 N ATOM 425 CA CYS A 28 4.365 -2.286 0.057 1.00 0.00 C ATOM 426 C CYS A 28 5.320 -1.113 0.269 1.00 0.00 C ATOM 427 O CYS A 28 6.540 -1.274 0.338 1.00 0.00 O ATOM 428 CB CYS A 28 5.040 -3.621 0.378 1.00 0.00 C ATOM 429 SG CYS A 28 5.038 -4.053 2.148 1.00 0.00 S ATOM 0 H CYS A 28 4.436 -2.870 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 28 3.524 -2.156 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.537 -4.412 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.071 -3.588 0.025 1.00 0.00 H new ATOM 434 N ARG A 29 4.749 0.077 0.378 1.00 0.00 N ATOM 435 CA ARG A 29 5.526 1.291 0.563 1.00 0.00 C ATOM 436 C ARG A 29 5.679 1.627 2.039 1.00 0.00 C ATOM 437 O ARG A 29 4.685 1.770 2.754 1.00 0.00 O ATOM 438 CB ARG A 29 4.859 2.457 -0.169 1.00 0.00 C ATOM 439 CG ARG A 29 4.996 2.384 -1.678 1.00 0.00 C ATOM 440 CD ARG A 29 6.441 2.541 -2.120 1.00 0.00 C ATOM 441 NE ARG A 29 6.909 3.921 -1.993 1.00 0.00 N ATOM 442 CZ ARG A 29 7.613 4.559 -2.929 1.00 0.00 C ATOM 443 NH1 ARG A 29 7.944 3.940 -4.058 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.987 5.814 -2.734 1.00 0.00 N ATOM 0 H ARG A 29 3.741 0.227 0.341 1.00 0.00 H new ATOM 0 HA ARG A 29 6.519 1.122 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.801 2.481 0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.294 3.393 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.609 1.429 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.388 3.164 -2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.076 1.887 -1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.539 2.219 -3.157 1.00 0.00 H new ATOM 0 HE ARG A 29 6.683 4.426 -1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.659 2.973 -4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.482 4.432 -4.771 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.737 6.292 -1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.525 6.303 -3.449 1.00 0.00 H new ATOM 458 N LYS A 30 6.933 1.729 2.487 1.00 0.00 N ATOM 459 CA LYS A 30 7.249 2.067 3.875 1.00 0.00 C ATOM 460 C LYS A 30 6.635 1.058 4.839 1.00 0.00 C ATOM 461 O LYS A 30 6.159 1.420 5.916 1.00 0.00 O ATOM 462 CB LYS A 30 6.771 3.487 4.207 1.00 0.00 C ATOM 463 CG LYS A 30 7.491 4.570 3.415 1.00 0.00 C ATOM 464 CD LYS A 30 6.996 5.961 3.782 1.00 0.00 C ATOM 465 CE LYS A 30 7.803 7.037 3.074 1.00 0.00 C ATOM 466 NZ LYS A 30 7.431 8.408 3.519 1.00 0.00 N ATOM 0 H LYS A 30 7.754 1.580 1.900 1.00 0.00 H new ATOM 0 HA LYS A 30 8.332 2.029 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.701 3.556 4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.914 3.671 5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.563 4.505 3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.342 4.401 2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.944 6.057 3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.065 6.102 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.864 6.873 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.651 6.953 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.008 9.107 3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.425 8.577 3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.601 8.499 4.541 1.00 0.00 H new ATOM 480 N ARG A 31 6.646 -0.210 4.425 1.00 0.00 N ATOM 481 CA ARG A 31 6.100 -1.306 5.223 1.00 0.00 C ATOM 482 C ARG A 31 4.596 -1.127 5.440 1.00 0.00 C ATOM 483 O ARG A 31 4.028 -1.618 6.421 1.00 0.00 O ATOM 484 CB ARG A 31 6.833 -1.414 6.565 1.00 0.00 C ATOM 485 CG ARG A 31 6.730 -2.787 7.211 1.00 0.00 C ATOM 486 CD ARG A 31 7.090 -2.734 8.687 1.00 0.00 C ATOM 487 NE ARG A 31 6.298 -1.732 9.404 1.00 0.00 N ATOM 488 CZ ARG A 31 5.177 -2.004 10.074 1.00 0.00 C ATOM 489 NH1 ARG A 31 4.713 -3.249 10.120 1.00 0.00 N ATOM 490 NH2 ARG A 31 4.518 -1.030 10.694 1.00 0.00 N ATOM 0 H ARG A 31 7.033 -0.505 3.528 1.00 0.00 H new ATOM 0 HA ARG A 31 6.253 -2.235 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.885 -1.171 6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.429 -0.669 7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.716 -3.170 7.096 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.394 -3.483 6.698 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.929 -3.714 9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.150 -2.505 8.795 1.00 0.00 H new ATOM 0 HE ARG A 31 6.624 -0.766 9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.214 -3.998 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.856 -3.455 10.633 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.869 -0.073 10.658 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.661 -1.240 11.206 1.00 0.00 H new ATOM 504 N ARG A 32 3.956 -0.410 4.526 1.00 0.00 N ATOM 505 CA ARG A 32 2.524 -0.179 4.598 1.00 0.00 C ATOM 506 C ARG A 32 1.900 -0.409 3.232 1.00 0.00 C ATOM 507 O ARG A 32 2.607 -0.530 2.234 1.00 0.00 O ATOM 508 CB ARG A 32 2.218 1.238 5.081 1.00 0.00 C ATOM 509 CG ARG A 32 2.490 1.457 6.559 1.00 0.00 C ATOM 510 CD ARG A 32 1.669 2.612 7.103 1.00 0.00 C ATOM 511 NE ARG A 32 0.235 2.312 7.101 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.688 3.084 7.676 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.335 4.217 8.273 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.967 2.725 7.648 1.00 0.00 N ATOM 0 H ARG A 32 4.411 0.023 3.722 1.00 0.00 H new ATOM 0 HA ARG A 32 2.098 -0.880 5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.814 1.945 4.503 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.171 1.463 4.877 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.256 0.548 7.113 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.551 1.658 6.710 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.991 2.839 8.119 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.854 3.503 6.503 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.076 1.462 6.632 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.645 4.499 8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.044 4.805 8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.243 1.858 7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.672 3.316 8.088 1.00 0.00 H new ATOM 528 N CYS A 33 0.580 -0.460 3.192 1.00 0.00 N ATOM 529 CA CYS A 33 -0.144 -0.688 1.944 1.00 0.00 C ATOM 530 C CYS A 33 -0.374 0.614 1.185 1.00 0.00 C ATOM 531 O CYS A 33 -1.201 0.686 0.270 1.00 0.00 O ATOM 532 CB CYS A 33 -1.476 -1.329 2.250 1.00 0.00 C ATOM 533 SG CYS A 33 -1.364 -3.030 2.897 1.00 0.00 S ATOM 0 H CYS A 33 -0.018 -0.347 4.010 1.00 0.00 H new ATOM 0 HA CYS A 33 0.459 -1.345 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.004 -0.711 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.078 -1.338 1.341 1.00 0.00 H new