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= 0.00135 USER MOD Single : A 21 SER OG : rot 98:sc= 2.06 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0042 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.981 -6.623 2.265 1.00 0.00 N ATOM 170 CA ARG A 11 -4.718 -5.499 3.145 1.00 0.00 C ATOM 171 C ARG A 11 -4.994 -4.194 2.416 1.00 0.00 C ATOM 172 O ARG A 11 -4.389 -3.912 1.380 1.00 0.00 O ATOM 173 CB ARG A 11 -3.271 -5.540 3.646 1.00 0.00 C ATOM 174 CG ARG A 11 -3.113 -6.134 5.039 1.00 0.00 C ATOM 175 CD ARG A 11 -3.930 -7.409 5.217 1.00 0.00 C ATOM 176 NE ARG A 11 -3.277 -8.586 4.637 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.932 -9.624 4.112 1.00 0.00 C ATOM 178 NH1 ARG A 11 -5.262 -9.630 4.067 1.00 0.00 N ATOM 179 NH2 ARG A 11 -3.251 -10.655 3.634 1.00 0.00 N ATOM 0 HA ARG A 11 -5.380 -5.564 4.008 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.671 -6.120 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.869 -4.527 3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.061 -6.350 5.223 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.422 -5.399 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.101 -7.580 6.280 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.908 -7.276 4.754 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.257 -8.614 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.788 -8.838 4.435 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.755 -10.427 3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.232 -10.653 3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.746 -11.451 3.232 1.00 0.00 H new ATOM 193 N PRO A 12 -5.935 -3.392 2.932 1.00 0.00 N ATOM 194 CA PRO A 12 -6.299 -2.111 2.330 1.00 0.00 C ATOM 195 C PRO A 12 -5.202 -1.064 2.498 1.00 0.00 C ATOM 196 O PRO A 12 -4.199 -1.310 3.162 1.00 0.00 O ATOM 197 CB PRO A 12 -7.561 -1.684 3.095 1.00 0.00 C ATOM 198 CG PRO A 12 -7.968 -2.871 3.908 1.00 0.00 C ATOM 199 CD PRO A 12 -6.720 -3.668 4.140 1.00 0.00 C ATOM 0 HA PRO A 12 -6.454 -2.203 1.255 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.359 -0.824 3.733 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.354 -1.391 2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.413 -2.561 4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.717 -3.464 3.383 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.199 -3.351 5.043 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.933 -4.731 4.251 1.00 0.00 H new ATOM 207 N ILE A 13 -5.408 0.104 1.902 1.00 0.00 N ATOM 208 CA ILE A 13 -4.437 1.195 1.974 1.00 0.00 C ATOM 209 C ILE A 13 -4.095 1.558 3.416 1.00 0.00 C ATOM 210 O ILE A 13 -2.925 1.649 3.782 1.00 0.00 O ATOM 211 CB ILE A 13 -4.958 2.445 1.224 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.154 3.692 1.606 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.443 2.661 1.497 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.530 4.926 0.813 1.00 0.00 C ATOM 0 H ILE A 13 -6.244 0.323 1.360 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.525 0.844 1.491 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.827 2.272 0.156 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.298 3.895 2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.093 3.488 1.462 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.787 3.545 0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.005 1.790 1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.599 2.803 2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.919 5.768 1.139 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.359 4.743 -0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.583 5.157 0.976 1.00 0.00 H new ATOM 226 N GLY A 14 -5.120 1.743 4.226 1.00 0.00 N ATOM 227 CA GLY A 14 -4.916 2.094 5.616 1.00 0.00 C ATOM 228 C GLY A 14 -4.572 0.893 6.470 1.00 0.00 C ATOM 229 O GLY A 14 -5.214 0.649 7.492 1.00 0.00 O ATOM 0 H GLY A 14 -6.097 1.656 3.946 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.115 2.829 5.688 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.818 2.566 6.005 1.00 0.00 H new ATOM 233 N ALA A 15 -3.586 0.121 6.030 1.00 0.00 N ATOM 234 CA ALA A 15 -3.148 -1.052 6.775 1.00 0.00 C ATOM 235 C ALA A 15 -1.640 -1.229 6.709 1.00 0.00 C ATOM 236 O ALA A 15 -0.960 -0.632 5.866 1.00 0.00 O ATOM 237 CB ALA A 15 -3.821 -2.307 6.254 1.00 0.00 C ATOM 0 H ALA A 15 -3.075 0.286 5.162 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.435 -0.891 7.814 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.477 -3.169 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.902 -2.210 6.358 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.568 -2.446 5.203 1.00 0.00 H new ATOM 243 N SER A 16 -1.128 -2.051 7.613 1.00 0.00 N ATOM 244 CA SER A 16 0.287 -2.346 7.671 1.00 0.00 C ATOM 245 C SER A 16 0.647 -3.359 6.591 1.00 0.00 C ATOM 246 O SER A 16 -0.215 -4.107 6.126 1.00 0.00 O ATOM 247 CB SER A 16 0.650 -2.884 9.054 1.00 0.00 C ATOM 248 OG SER A 16 -0.154 -2.277 10.054 1.00 0.00 O ATOM 0 H SER A 16 -1.684 -2.528 8.323 1.00 0.00 H new ATOM 0 HA SER A 16 0.854 -1.432 7.495 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.513 -3.965 9.077 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.703 -2.691 9.260 1.00 0.00 H new ATOM 0 HG SER A 16 0.091 -2.635 10.933 1.00 0.00 H new ATOM 254 N CYS A 17 1.910 -3.402 6.203 1.00 0.00 N ATOM 255 CA CYS A 17 2.330 -4.314 5.157 1.00 0.00 C ATOM 256 C CYS A 17 3.562 -5.124 5.548 1.00 0.00 C ATOM 257 O CYS A 17 4.321 -4.755 6.447 1.00 0.00 O ATOM 258 CB CYS A 17 2.618 -3.526 3.885 1.00 0.00 C ATOM 259 SG CYS A 17 3.117 -4.543 2.468 1.00 0.00 S ATOM 0 H CYS A 17 2.654 -2.823 6.592 1.00 0.00 H new ATOM 0 HA CYS A 17 1.517 -5.021 4.993 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.727 -2.959 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.406 -2.802 4.092 1.00 0.00 H new ATOM 264 N ARG A 18 3.728 -6.241 4.856 1.00 0.00 N ATOM 265 CA ARG A 18 4.857 -7.143 5.055 1.00 0.00 C ATOM 266 C ARG A 18 5.304 -7.744 3.712 1.00 0.00 C ATOM 267 O ARG A 18 6.283 -8.487 3.638 1.00 0.00 O ATOM 268 CB ARG A 18 4.467 -8.263 6.024 1.00 0.00 C ATOM 269 CG ARG A 18 5.636 -9.144 6.432 1.00 0.00 C ATOM 270 CD ARG A 18 5.317 -10.623 6.257 1.00 0.00 C ATOM 271 NE ARG A 18 5.025 -10.962 4.864 1.00 0.00 N ATOM 272 CZ ARG A 18 3.849 -11.421 4.434 1.00 0.00 C ATOM 273 NH1 ARG A 18 2.847 -11.613 5.285 1.00 0.00 N ATOM 274 NH2 ARG A 18 3.668 -11.696 3.150 1.00 0.00 N ATOM 0 H ARG A 18 3.078 -6.551 4.134 1.00 0.00 H new ATOM 0 HA ARG A 18 5.686 -6.577 5.479 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.025 -7.822 6.918 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.699 -8.883 5.561 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.511 -8.887 5.834 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.893 -8.948 7.473 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.160 -11.219 6.606 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.462 -10.885 6.880 1.00 0.00 H new ATOM 0 HE ARG A 18 5.769 -10.839 4.177 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.974 -11.409 6.276 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.951 -11.964 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.430 -11.557 2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.767 -12.047 2.826 1.00 0.00 H new ATOM 288 N ASP A 19 4.578 -7.389 2.661 1.00 0.00 N ATOM 289 CA ASP A 19 4.821 -7.872 1.303 1.00 0.00 C ATOM 290 C ASP A 19 3.812 -7.192 0.393 1.00 0.00 C ATOM 291 O ASP A 19 2.676 -6.973 0.813 1.00 0.00 O ATOM 292 CB ASP A 19 4.637 -9.395 1.230 1.00 0.00 C ATOM 293 CG ASP A 19 5.031 -9.996 -0.111 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.371 -9.691 -1.127 1.00 0.00 O ATOM 295 OD2 ASP A 19 5.977 -10.801 -0.136 1.00 0.00 O ATOM 0 H ASP A 19 3.789 -6.746 2.726 1.00 0.00 H new ATOM 0 HA ASP A 19 5.842 -7.642 0.999 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.231 -9.862 2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.594 -9.636 1.433 1.00 0.00 H new ATOM 300 N ASP A 20 4.200 -6.848 -0.827 1.00 0.00 N ATOM 301 CA ASP A 20 3.278 -6.182 -1.744 1.00 0.00 C ATOM 302 C ASP A 20 2.016 -7.013 -1.934 1.00 0.00 C ATOM 303 O ASP A 20 0.914 -6.471 -2.030 1.00 0.00 O ATOM 304 CB ASP A 20 3.914 -5.941 -3.112 1.00 0.00 C ATOM 305 CG ASP A 20 5.199 -5.150 -3.032 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.126 -3.904 -3.002 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.276 -5.774 -2.991 1.00 0.00 O ATOM 0 H ASP A 20 5.133 -7.015 -1.204 1.00 0.00 H new ATOM 0 HA ASP A 20 3.029 -5.220 -1.296 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.113 -6.901 -3.589 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.206 -5.410 -3.748 1.00 0.00 H new ATOM 312 N SER A 21 2.189 -8.332 -1.940 1.00 0.00 N ATOM 313 CA SER A 21 1.085 -9.269 -2.127 1.00 0.00 C ATOM 314 C SER A 21 0.028 -9.108 -1.044 1.00 0.00 C ATOM 315 O SER A 21 -1.142 -9.416 -1.261 1.00 0.00 O ATOM 316 CB SER A 21 1.613 -10.705 -2.122 1.00 0.00 C ATOM 317 OG SER A 21 2.808 -10.811 -2.883 1.00 0.00 O ATOM 0 H SER A 21 3.097 -8.781 -1.816 1.00 0.00 H new ATOM 0 HA SER A 21 0.621 -9.051 -3.089 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.801 -11.023 -1.097 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.857 -11.376 -2.530 1.00 0.00 H new ATOM 0 HG SER A 21 3.582 -10.781 -2.283 1.00 0.00 H new ATOM 323 N GLU A 22 0.447 -8.626 0.117 1.00 0.00 N ATOM 324 CA GLU A 22 -0.464 -8.421 1.227 1.00 0.00 C ATOM 325 C GLU A 22 -1.386 -7.250 0.936 1.00 0.00 C ATOM 326 O GLU A 22 -2.559 -7.269 1.297 1.00 0.00 O ATOM 327 CB GLU A 22 0.315 -8.150 2.516 1.00 0.00 C ATOM 328 CG GLU A 22 1.183 -9.311 2.965 1.00 0.00 C ATOM 329 CD GLU A 22 0.376 -10.452 3.543 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.725 -10.194 4.069 1.00 0.00 O ATOM 331 OE2 GLU A 22 0.849 -11.608 3.486 1.00 0.00 O ATOM 0 H GLU A 22 1.415 -8.370 0.312 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.058 -9.326 1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.945 -7.273 2.370 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.390 -7.907 3.311 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.764 -9.675 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.895 -8.960 3.712 1.00 0.00 H new ATOM 338 N CYS A 23 -0.860 -6.247 0.244 1.00 0.00 N ATOM 339 CA CYS A 23 -1.635 -5.061 -0.069 1.00 0.00 C ATOM 340 C CYS A 23 -2.537 -5.308 -1.268 1.00 0.00 C ATOM 341 O CYS A 23 -2.139 -5.945 -2.243 1.00 0.00 O ATOM 342 CB CYS A 23 -0.716 -3.870 -0.341 1.00 0.00 C ATOM 343 SG CYS A 23 0.323 -3.386 1.075 1.00 0.00 S ATOM 0 H CYS A 23 0.097 -6.234 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.259 -4.830 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.070 -4.110 -1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.325 -3.016 -0.638 1.00 0.00 H new ATOM 348 N ILE A 24 -3.750 -4.782 -1.175 1.00 0.00 N ATOM 349 CA ILE A 24 -4.762 -4.915 -2.219 1.00 0.00 C ATOM 350 C ILE A 24 -4.246 -4.487 -3.594 1.00 0.00 C ATOM 351 O ILE A 24 -4.532 -5.125 -4.604 1.00 0.00 O ATOM 352 CB ILE A 24 -6.011 -4.079 -1.855 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.044 -4.110 -2.986 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.623 -2.642 -1.519 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.259 -3.249 -2.714 1.00 0.00 C ATOM 0 H ILE A 24 -4.064 -4.246 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.020 -5.972 -2.279 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.466 -4.526 -0.971 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.571 -3.776 -3.910 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.366 -5.139 -3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.518 -2.073 -1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.939 -2.639 -0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.135 -2.186 -2.380 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.949 -3.317 -3.555 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.756 -3.596 -1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.948 -2.212 -2.583 1.00 0.00 H new ATOM 367 N THR A 25 -3.478 -3.414 -3.621 1.00 0.00 N ATOM 368 CA THR A 25 -2.951 -2.887 -4.869 1.00 0.00 C ATOM 369 C THR A 25 -1.518 -3.337 -5.149 1.00 0.00 C ATOM 370 O THR A 25 -0.886 -2.832 -6.075 1.00 0.00 O ATOM 371 CB THR A 25 -3.003 -1.351 -4.858 1.00 0.00 C ATOM 372 OG1 THR A 25 -3.339 -0.890 -3.540 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.026 -0.842 -5.857 1.00 0.00 C ATOM 0 H THR A 25 -3.204 -2.888 -2.791 1.00 0.00 H new ATOM 0 HA THR A 25 -3.582 -3.286 -5.664 1.00 0.00 H new ATOM 0 HB THR A 25 -2.023 -0.966 -5.141 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.370 0.089 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.047 0.248 -5.833 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.755 -1.178 -6.858 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.011 -1.230 -5.598 1.00 0.00 H new ATOM 381 N ARG A 26 -1.025 -4.297 -4.360 1.00 0.00 N ATOM 382 CA ARG A 26 0.343 -4.806 -4.513 1.00 0.00 C ATOM 383 C ARG A 26 1.343 -3.650 -4.508 1.00 0.00 C ATOM 384 O ARG A 26 2.079 -3.433 -5.470 1.00 0.00 O ATOM 385 CB ARG A 26 0.474 -5.636 -5.799 1.00 0.00 C ATOM 386 CG ARG A 26 1.836 -6.294 -5.963 1.00 0.00 C ATOM 387 CD ARG A 26 1.821 -7.379 -7.026 1.00 0.00 C ATOM 388 NE ARG A 26 1.096 -8.571 -6.583 1.00 0.00 N ATOM 389 CZ ARG A 26 1.576 -9.455 -5.705 1.00 0.00 C ATOM 390 NH1 ARG A 26 2.783 -9.289 -5.174 1.00 0.00 N ATOM 391 NH2 ARG A 26 0.847 -10.508 -5.355 1.00 0.00 N ATOM 0 H ARG A 26 -1.553 -4.738 -3.607 1.00 0.00 H new ATOM 0 HA ARG A 26 0.566 -5.458 -3.668 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.296 -6.408 -5.804 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.285 -4.992 -6.658 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.574 -5.537 -6.228 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.148 -6.724 -5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.360 -6.991 -7.934 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.845 -7.651 -7.280 1.00 0.00 H new ATOM 0 HE ARG A 26 0.166 -8.737 -6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.349 -8.482 -5.437 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.143 -9.968 -4.504 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.081 -10.642 -5.757 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.215 -11.183 -4.684 1.00 0.00 H new ATOM 405 N LEU A 27 1.351 -2.902 -3.419 1.00 0.00 N ATOM 406 CA LEU A 27 2.246 -1.768 -3.287 1.00 0.00 C ATOM 407 C LEU A 27 2.651 -1.590 -1.830 1.00 0.00 C ATOM 408 O LEU A 27 2.002 -0.865 -1.070 1.00 0.00 O ATOM 409 CB LEU A 27 1.572 -0.500 -3.826 1.00 0.00 C ATOM 410 CG LEU A 27 2.513 0.659 -4.175 1.00 0.00 C ATOM 411 CD1 LEU A 27 3.797 0.148 -4.814 1.00 0.00 C ATOM 412 CD2 LEU A 27 1.816 1.634 -5.113 1.00 0.00 C ATOM 0 H LEU A 27 0.747 -3.060 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 27 3.146 -1.952 -3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.005 -0.764 -4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.854 -0.150 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 27 2.774 1.175 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.446 0.991 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.308 -0.519 -4.120 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.557 -0.394 -5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.493 2.453 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.531 1.117 -6.029 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.924 2.031 -4.628 1.00 0.00 H new ATOM 424 N CYS A 28 3.712 -2.278 -1.446 1.00 0.00 N ATOM 425 CA CYS A 28 4.226 -2.216 -0.092 1.00 0.00 C ATOM 426 C CYS A 28 5.203 -1.053 0.029 1.00 0.00 C ATOM 427 O CYS A 28 6.387 -1.177 -0.280 1.00 0.00 O ATOM 428 CB CYS A 28 4.904 -3.541 0.260 1.00 0.00 C ATOM 429 SG CYS A 28 4.986 -3.884 2.045 1.00 0.00 S ATOM 0 H CYS A 28 4.240 -2.894 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 28 3.407 -2.052 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.367 -4.353 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.916 -3.538 -0.145 1.00 0.00 H new ATOM 434 N ARG A 29 4.702 0.085 0.481 1.00 0.00 N ATOM 435 CA ARG A 29 5.525 1.276 0.600 1.00 0.00 C ATOM 436 C ARG A 29 5.841 1.605 2.051 1.00 0.00 C ATOM 437 O ARG A 29 4.944 1.873 2.846 1.00 0.00 O ATOM 438 CB ARG A 29 4.824 2.468 -0.050 1.00 0.00 C ATOM 439 CG ARG A 29 4.345 2.203 -1.466 1.00 0.00 C ATOM 440 CD ARG A 29 4.211 3.495 -2.250 1.00 0.00 C ATOM 441 NE ARG A 29 3.316 4.449 -1.596 1.00 0.00 N ATOM 442 CZ ARG A 29 3.275 5.744 -1.903 1.00 0.00 C ATOM 443 NH1 ARG A 29 4.146 6.252 -2.749 1.00 0.00 N ATOM 444 NH2 ARG A 29 2.386 6.548 -1.339 1.00 0.00 N ATOM 0 H ARG A 29 3.732 0.209 0.771 1.00 0.00 H new ATOM 0 HA ARG A 29 6.465 1.073 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.970 2.754 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.507 3.317 -0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.046 1.539 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.384 1.690 -1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.195 3.948 -2.372 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.836 3.274 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 29 2.691 4.105 -0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.855 5.653 -3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.112 7.244 -2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.721 6.177 -0.660 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.366 7.538 -1.584 1.00 0.00 H new ATOM 458 N LYS A 30 7.132 1.579 2.381 1.00 0.00 N ATOM 459 CA LYS A 30 7.607 1.907 3.725 1.00 0.00 C ATOM 460 C LYS A 30 6.932 1.033 4.786 1.00 0.00 C ATOM 461 O LYS A 30 6.531 1.515 5.851 1.00 0.00 O ATOM 462 CB LYS A 30 7.386 3.401 4.016 1.00 0.00 C ATOM 463 CG LYS A 30 8.164 4.327 3.083 1.00 0.00 C ATOM 464 CD LYS A 30 7.297 4.839 1.934 1.00 0.00 C ATOM 465 CE LYS A 30 8.081 5.736 0.982 1.00 0.00 C ATOM 466 NZ LYS A 30 7.237 6.217 -0.149 1.00 0.00 N ATOM 0 H LYS A 30 7.875 1.331 1.728 1.00 0.00 H new ATOM 0 HA LYS A 30 8.676 1.700 3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.323 3.625 3.933 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.676 3.609 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.550 5.173 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.025 3.795 2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.890 3.992 1.382 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.449 5.393 2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.475 6.592 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.937 5.188 0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.806 6.823 -0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.882 5.402 -0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.434 6.762 0.225 1.00 0.00 H new ATOM 480 N ARG A 31 6.812 -0.254 4.460 1.00 0.00 N ATOM 481 CA ARG A 31 6.206 -1.264 5.337 1.00 0.00 C ATOM 482 C ARG A 31 4.718 -0.999 5.576 1.00 0.00 C ATOM 483 O ARG A 31 4.122 -1.519 6.524 1.00 0.00 O ATOM 484 CB ARG A 31 6.952 -1.360 6.674 1.00 0.00 C ATOM 485 CG ARG A 31 6.818 -2.725 7.331 1.00 0.00 C ATOM 486 CD ARG A 31 7.340 -2.724 8.757 1.00 0.00 C ATOM 487 NE ARG A 31 7.210 -4.041 9.381 1.00 0.00 N ATOM 488 CZ ARG A 31 7.353 -4.269 10.688 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.627 -3.266 11.517 1.00 0.00 N ATOM 490 NH2 ARG A 31 7.222 -5.502 11.166 1.00 0.00 N ATOM 0 H ARG A 31 7.136 -0.632 3.570 1.00 0.00 H new ATOM 0 HA ARG A 31 6.294 -2.220 4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.008 -1.143 6.511 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.571 -0.597 7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.771 -3.027 7.329 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.364 -3.464 6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.387 -2.421 8.761 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.792 -1.987 9.345 1.00 0.00 H new ATOM 0 HE ARG A 31 6.996 -4.836 8.778 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.729 -2.318 11.155 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.735 -3.445 12.515 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.012 -6.274 10.534 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.331 -5.676 12.165 1.00 0.00 H new ATOM 504 N ARG A 32 4.121 -0.194 4.719 1.00 0.00 N ATOM 505 CA ARG A 32 2.707 0.119 4.822 1.00 0.00 C ATOM 506 C ARG A 32 2.060 -0.055 3.463 1.00 0.00 C ATOM 507 O ARG A 32 2.751 -0.090 2.444 1.00 0.00 O ATOM 508 CB ARG A 32 2.498 1.548 5.320 1.00 0.00 C ATOM 509 CG ARG A 32 2.945 1.765 6.753 1.00 0.00 C ATOM 510 CD ARG A 32 3.617 3.115 6.925 1.00 0.00 C ATOM 511 NE ARG A 32 3.857 3.433 8.332 1.00 0.00 N ATOM 512 CZ ARG A 32 5.052 3.363 8.921 1.00 0.00 C ATOM 513 NH1 ARG A 32 6.110 2.931 8.240 1.00 0.00 N ATOM 514 NH2 ARG A 32 5.184 3.710 10.197 1.00 0.00 N ATOM 0 H ARG A 32 4.596 0.259 3.938 1.00 0.00 H new ATOM 0 HA ARG A 32 2.247 -0.559 5.541 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.043 2.233 4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.441 1.802 5.236 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.084 1.698 7.418 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.635 0.973 7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.564 3.120 6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.993 3.890 6.480 1.00 0.00 H new ATOM 0 HE ARG A 32 3.061 3.727 8.898 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.009 2.652 7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.022 2.879 8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.372 4.030 10.725 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.097 3.657 10.648 1.00 0.00 H new ATOM 528 N CYS A 33 0.752 -0.176 3.442 1.00 0.00 N ATOM 529 CA CYS A 33 0.050 -0.345 2.185 1.00 0.00 C ATOM 530 C CYS A 33 -0.237 1.003 1.545 1.00 0.00 C ATOM 531 O CYS A 33 -0.174 2.049 2.194 1.00 0.00 O ATOM 532 CB CYS A 33 -1.245 -1.126 2.379 1.00 0.00 C ATOM 533 SG CYS A 33 -1.007 -2.928 2.543 1.00 0.00 S ATOM 0 H CYS A 33 0.156 -0.161 4.270 1.00 0.00 H new ATOM 0 HA CYS A 33 0.695 -0.917 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.752 -0.754 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.904 -0.932 1.533 1.00 0.00 H new