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 99:sc= 2.15 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.758 -6.921 3.007 1.00 0.00 N ATOM 170 CA ARG A 11 -4.356 -5.632 3.550 1.00 0.00 C ATOM 171 C ARG A 11 -4.838 -4.490 2.667 1.00 0.00 C ATOM 172 O ARG A 11 -4.498 -4.415 1.489 1.00 0.00 O ATOM 173 CB ARG A 11 -2.841 -5.547 3.724 1.00 0.00 C ATOM 174 CG ARG A 11 -2.351 -5.968 5.100 1.00 0.00 C ATOM 175 CD ARG A 11 -1.898 -7.420 5.125 1.00 0.00 C ATOM 176 NE ARG A 11 -3.022 -8.350 5.243 1.00 0.00 N ATOM 177 CZ ARG A 11 -2.886 -9.654 5.491 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.678 -10.186 5.654 1.00 0.00 N ATOM 179 NH2 ARG A 11 -3.965 -10.428 5.581 1.00 0.00 N ATOM 0 HA ARG A 11 -4.822 -5.539 4.531 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.364 -6.175 2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.521 -4.523 3.534 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.524 -5.325 5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.149 -5.825 5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.341 -7.640 4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.215 -7.571 5.961 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.965 -7.979 5.129 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.848 -9.596 5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.581 -11.184 5.843 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.894 -10.024 5.460 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.863 -11.425 5.770 1.00 0.00 H new ATOM 193 N PRO A 12 -5.662 -3.603 3.228 1.00 0.00 N ATOM 194 CA PRO A 12 -6.179 -2.446 2.510 1.00 0.00 C ATOM 195 C PRO A 12 -5.124 -1.347 2.404 1.00 0.00 C ATOM 196 O PRO A 12 -4.054 -1.457 3.001 1.00 0.00 O ATOM 197 CB PRO A 12 -7.357 -1.994 3.370 1.00 0.00 C ATOM 198 CG PRO A 12 -7.032 -2.451 4.751 1.00 0.00 C ATOM 199 CD PRO A 12 -6.157 -3.670 4.613 1.00 0.00 C ATOM 0 HA PRO A 12 -6.464 -2.676 1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.479 -0.912 3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.291 -2.433 3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.517 -1.667 5.306 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.941 -2.689 5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.337 -3.655 5.331 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.719 -4.586 4.791 1.00 0.00 H new ATOM 207 N ILE A 13 -5.424 -0.294 1.659 1.00 0.00 N ATOM 208 CA ILE A 13 -4.481 0.809 1.475 1.00 0.00 C ATOM 209 C ILE A 13 -4.045 1.418 2.804 1.00 0.00 C ATOM 210 O ILE A 13 -2.854 1.572 3.065 1.00 0.00 O ATOM 211 CB ILE A 13 -5.068 1.909 0.554 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.202 3.172 0.594 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.505 2.234 0.939 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.563 4.188 -0.467 1.00 0.00 C ATOM 0 H ILE A 13 -6.312 -0.176 1.170 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.600 0.385 0.994 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.068 1.525 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.296 3.636 1.576 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.156 2.889 0.474 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.893 3.009 0.277 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.118 1.337 0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.534 2.589 1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.909 5.055 -0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.442 3.742 -1.454 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.599 4.500 -0.335 1.00 0.00 H new ATOM 226 N GLY A 14 -5.007 1.737 3.645 1.00 0.00 N ATOM 227 CA GLY A 14 -4.700 2.320 4.933 1.00 0.00 C ATOM 228 C GLY A 14 -4.334 1.275 5.966 1.00 0.00 C ATOM 229 O GLY A 14 -4.908 1.248 7.055 1.00 0.00 O ATOM 0 H GLY A 14 -6.001 1.603 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.875 3.023 4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.560 2.890 5.285 1.00 0.00 H new ATOM 233 N ALA A 15 -3.406 0.391 5.618 1.00 0.00 N ATOM 234 CA ALA A 15 -2.968 -0.647 6.546 1.00 0.00 C ATOM 235 C ALA A 15 -1.462 -0.860 6.484 1.00 0.00 C ATOM 236 O ALA A 15 -0.760 -0.204 5.714 1.00 0.00 O ATOM 237 CB ALA A 15 -3.681 -1.954 6.263 1.00 0.00 C ATOM 0 H ALA A 15 -2.945 0.371 4.708 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.223 -0.308 7.550 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.340 -2.714 6.966 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.756 -1.813 6.374 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.460 -2.276 5.245 1.00 0.00 H new ATOM 243 N SER A 16 -0.976 -1.781 7.309 1.00 0.00 N ATOM 244 CA SER A 16 0.441 -2.105 7.352 1.00 0.00 C ATOM 245 C SER A 16 0.750 -3.205 6.342 1.00 0.00 C ATOM 246 O SER A 16 -0.165 -3.837 5.819 1.00 0.00 O ATOM 247 CB SER A 16 0.834 -2.540 8.761 1.00 0.00 C ATOM 248 OG SER A 16 0.342 -1.624 9.722 1.00 0.00 O ATOM 0 H SER A 16 -1.549 -2.318 7.960 1.00 0.00 H new ATOM 0 HA SER A 16 1.022 -1.220 7.091 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.438 -3.535 8.964 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.919 -2.607 8.837 1.00 0.00 H new ATOM 0 HG SER A 16 0.602 -1.920 10.619 1.00 0.00 H new ATOM 254 N CYS A 17 2.029 -3.446 6.077 1.00 0.00 N ATOM 255 CA CYS A 17 2.408 -4.455 5.098 1.00 0.00 C ATOM 256 C CYS A 17 3.859 -4.895 5.252 1.00 0.00 C ATOM 257 O CYS A 17 4.671 -4.229 5.896 1.00 0.00 O ATOM 258 CB CYS A 17 2.207 -3.872 3.701 1.00 0.00 C ATOM 259 SG CYS A 17 2.941 -4.824 2.342 1.00 0.00 S ATOM 0 H CYS A 17 2.811 -2.963 6.520 1.00 0.00 H new ATOM 0 HA CYS A 17 1.782 -5.333 5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.137 -3.776 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.625 -2.865 3.683 1.00 0.00 H new ATOM 264 N ARG A 18 4.147 -6.046 4.678 1.00 0.00 N ATOM 265 CA ARG A 18 5.487 -6.624 4.662 1.00 0.00 C ATOM 266 C ARG A 18 5.823 -7.074 3.235 1.00 0.00 C ATOM 267 O ARG A 18 6.994 -7.133 2.851 1.00 0.00 O ATOM 268 CB ARG A 18 5.588 -7.799 5.656 1.00 0.00 C ATOM 269 CG ARG A 18 5.743 -9.179 5.018 1.00 0.00 C ATOM 270 CD ARG A 18 7.207 -9.560 4.812 1.00 0.00 C ATOM 271 NE ARG A 18 7.344 -10.769 3.996 1.00 0.00 N ATOM 272 CZ ARG A 18 7.539 -10.760 2.673 1.00 0.00 C ATOM 273 NH1 ARG A 18 7.736 -9.618 2.030 1.00 0.00 N ATOM 274 NH2 ARG A 18 7.552 -11.898 1.989 1.00 0.00 N ATOM 0 H ARG A 18 3.451 -6.619 4.201 1.00 0.00 H new ATOM 0 HA ARG A 18 6.210 -5.871 4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.438 -7.624 6.316 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.695 -7.803 6.281 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.261 -9.925 5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.227 -9.193 4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.733 -8.735 4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.681 -9.719 5.780 1.00 0.00 H new ATOM 0 HE ARG A 18 7.287 -11.673 4.466 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.740 -8.737 2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.884 -9.620 1.021 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.413 -12.785 2.473 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.701 -11.885 0.980 1.00 0.00 H new ATOM 288 N ASP A 19 4.782 -7.381 2.466 1.00 0.00 N ATOM 289 CA ASP A 19 4.918 -7.828 1.081 1.00 0.00 C ATOM 290 C ASP A 19 3.795 -7.225 0.257 1.00 0.00 C ATOM 291 O ASP A 19 2.657 -7.183 0.717 1.00 0.00 O ATOM 292 CB ASP A 19 4.839 -9.355 0.997 1.00 0.00 C ATOM 293 CG ASP A 19 5.338 -9.896 -0.330 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.586 -9.822 -1.328 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.480 -10.407 -0.370 1.00 0.00 O ATOM 0 H ASP A 19 3.815 -7.327 2.787 1.00 0.00 H new ATOM 0 HA ASP A 19 5.886 -7.506 0.698 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.426 -9.790 1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.806 -9.670 1.148 1.00 0.00 H new ATOM 300 N ASP A 20 4.095 -6.772 -0.955 1.00 0.00 N ATOM 301 CA ASP A 20 3.081 -6.160 -1.815 1.00 0.00 C ATOM 302 C ASP A 20 1.883 -7.077 -1.986 1.00 0.00 C ATOM 303 O ASP A 20 0.745 -6.618 -2.084 1.00 0.00 O ATOM 304 CB ASP A 20 3.649 -5.825 -3.189 1.00 0.00 C ATOM 305 CG ASP A 20 4.930 -5.024 -3.105 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.004 -5.639 -2.965 1.00 0.00 O ATOM 307 OD2 ASP A 20 4.854 -3.778 -3.158 1.00 0.00 O ATOM 0 H ASP A 20 5.028 -6.815 -1.366 1.00 0.00 H new ATOM 0 HA ASP A 20 2.764 -5.239 -1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.837 -6.749 -3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.909 -5.262 -3.758 1.00 0.00 H new ATOM 312 N SER A 21 2.149 -8.380 -1.999 1.00 0.00 N ATOM 313 CA SER A 21 1.107 -9.390 -2.155 1.00 0.00 C ATOM 314 C SER A 21 0.084 -9.319 -1.019 1.00 0.00 C ATOM 315 O SER A 21 -1.028 -9.829 -1.143 1.00 0.00 O ATOM 316 CB SER A 21 1.744 -10.777 -2.218 1.00 0.00 C ATOM 317 OG SER A 21 2.902 -10.756 -3.044 1.00 0.00 O ATOM 0 H SER A 21 3.089 -8.764 -1.902 1.00 0.00 H new ATOM 0 HA SER A 21 0.574 -9.195 -3.086 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.012 -11.107 -1.214 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.025 -11.497 -2.608 1.00 0.00 H new ATOM 0 HG SER A 21 3.702 -10.679 -2.484 1.00 0.00 H new ATOM 323 N GLU A 22 0.467 -8.681 0.079 1.00 0.00 N ATOM 324 CA GLU A 22 -0.417 -8.523 1.221 1.00 0.00 C ATOM 325 C GLU A 22 -1.413 -7.405 0.969 1.00 0.00 C ATOM 326 O GLU A 22 -2.559 -7.472 1.412 1.00 0.00 O ATOM 327 CB GLU A 22 0.376 -8.174 2.477 1.00 0.00 C ATOM 328 CG GLU A 22 1.054 -9.349 3.147 1.00 0.00 C ATOM 329 CD GLU A 22 1.534 -8.983 4.534 1.00 0.00 C ATOM 330 OE1 GLU A 22 2.629 -8.395 4.648 1.00 0.00 O ATOM 331 OE2 GLU A 22 0.797 -9.255 5.508 1.00 0.00 O ATOM 0 H GLU A 22 1.390 -8.263 0.201 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.939 -9.469 1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.134 -7.435 2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.296 -7.703 3.194 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.359 -10.187 3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.898 -9.679 2.542 1.00 0.00 H new ATOM 338 N CYS A 23 -0.974 -6.386 0.241 1.00 0.00 N ATOM 339 CA CYS A 23 -1.815 -5.233 -0.028 1.00 0.00 C ATOM 340 C CYS A 23 -2.693 -5.454 -1.244 1.00 0.00 C ATOM 341 O CYS A 23 -2.246 -5.968 -2.268 1.00 0.00 O ATOM 342 CB CYS A 23 -0.967 -3.975 -0.241 1.00 0.00 C ATOM 343 SG CYS A 23 0.129 -3.552 1.149 1.00 0.00 S ATOM 0 H CYS A 23 -0.042 -6.337 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.454 -5.096 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.360 -4.110 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.632 -3.133 -0.431 1.00 0.00 H new ATOM 348 N ILE A 24 -3.947 -5.058 -1.104 1.00 0.00 N ATOM 349 CA ILE A 24 -4.935 -5.153 -2.170 1.00 0.00 C ATOM 350 C ILE A 24 -4.448 -4.441 -3.432 1.00 0.00 C ATOM 351 O ILE A 24 -4.708 -4.874 -4.552 1.00 0.00 O ATOM 352 CB ILE A 24 -6.271 -4.533 -1.700 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.323 -4.569 -2.808 1.00 0.00 C ATOM 354 CG2 ILE A 24 -6.063 -3.105 -1.205 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.637 -3.945 -2.399 1.00 0.00 C ATOM 0 H ILE A 24 -4.313 -4.658 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.085 -6.206 -2.408 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.639 -5.136 -0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.937 -4.048 -3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.496 -5.604 -3.103 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.017 -2.690 -0.880 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.364 -3.108 -0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.659 -2.495 -2.013 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.341 -4.002 -3.229 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.043 -4.481 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.476 -2.901 -2.131 1.00 0.00 H new ATOM 367 N THR A 25 -3.733 -3.350 -3.225 1.00 0.00 N ATOM 368 CA THR A 25 -3.191 -2.554 -4.315 1.00 0.00 C ATOM 369 C THR A 25 -1.842 -3.083 -4.810 1.00 0.00 C ATOM 370 O THR A 25 -1.304 -2.579 -5.795 1.00 0.00 O ATOM 371 CB THR A 25 -3.010 -1.099 -3.861 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.711 -1.070 -2.457 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.260 -0.279 -4.133 1.00 0.00 C ATOM 0 H THR A 25 -3.511 -2.990 -2.297 1.00 0.00 H new ATOM 0 HA THR A 25 -3.904 -2.617 -5.137 1.00 0.00 H new ATOM 0 HB THR A 25 -2.187 -0.663 -4.427 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.594 -0.141 -2.167 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.102 0.747 -3.801 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.474 -0.285 -5.202 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.102 -0.710 -3.592 1.00 0.00 H new ATOM 381 N ARG A 26 -1.309 -4.099 -4.122 1.00 0.00 N ATOM 382 CA ARG A 26 -0.012 -4.692 -4.471 1.00 0.00 C ATOM 383 C ARG A 26 1.088 -3.633 -4.445 1.00 0.00 C ATOM 384 O ARG A 26 2.005 -3.652 -5.263 1.00 0.00 O ATOM 385 CB ARG A 26 -0.072 -5.360 -5.850 1.00 0.00 C ATOM 386 CG ARG A 26 0.913 -6.508 -6.012 1.00 0.00 C ATOM 387 CD ARG A 26 0.333 -7.813 -5.491 1.00 0.00 C ATOM 388 NE ARG A 26 1.368 -8.820 -5.246 1.00 0.00 N ATOM 389 CZ ARG A 26 1.746 -9.743 -6.130 1.00 0.00 C ATOM 390 NH1 ARG A 26 1.214 -9.762 -7.349 1.00 0.00 N ATOM 391 NH2 ARG A 26 2.656 -10.648 -5.790 1.00 0.00 N ATOM 0 H ARG A 26 -1.759 -4.530 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 26 0.221 -5.455 -3.728 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.082 -5.732 -6.021 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.126 -4.611 -6.617 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.175 -6.619 -7.064 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.834 -6.278 -5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.212 -7.623 -4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.387 -8.202 -6.211 1.00 0.00 H new ATOM 0 HE ARG A 26 1.831 -8.815 -4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.514 -9.068 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.507 -10.470 -8.022 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.063 -10.635 -4.855 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.948 -11.356 -6.464 1.00 0.00 H new ATOM 405 N LEU A 27 0.984 -2.709 -3.499 1.00 0.00 N ATOM 406 CA LEU A 27 1.965 -1.645 -3.360 1.00 0.00 C ATOM 407 C LEU A 27 2.391 -1.507 -1.904 1.00 0.00 C ATOM 408 O LEU A 27 1.745 -0.809 -1.119 1.00 0.00 O ATOM 409 CB LEU A 27 1.391 -0.316 -3.867 1.00 0.00 C ATOM 410 CG LEU A 27 2.291 0.458 -4.835 1.00 0.00 C ATOM 411 CD1 LEU A 27 1.628 1.761 -5.261 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.648 0.732 -4.207 1.00 0.00 C ATOM 0 H LEU A 27 0.227 -2.676 -2.816 1.00 0.00 H new ATOM 0 HA LEU A 27 2.838 -1.900 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.440 -0.515 -4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.177 0.320 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 27 2.442 -0.157 -5.722 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.284 2.295 -5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.682 1.543 -5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.442 2.379 -4.383 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.271 1.283 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.517 1.323 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.131 -0.213 -3.957 1.00 0.00 H new ATOM 424 N CYS A 28 3.462 -2.194 -1.550 1.00 0.00 N ATOM 425 CA CYS A 28 3.988 -2.158 -0.197 1.00 0.00 C ATOM 426 C CYS A 28 5.029 -1.050 -0.080 1.00 0.00 C ATOM 427 O CYS A 28 5.991 -1.008 -0.846 1.00 0.00 O ATOM 428 CB CYS A 28 4.601 -3.511 0.166 1.00 0.00 C ATOM 429 SG CYS A 28 4.677 -3.840 1.958 1.00 0.00 S ATOM 0 H CYS A 28 3.989 -2.790 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 28 3.175 -1.952 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.021 -4.300 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.609 -3.562 -0.245 1.00 0.00 H new ATOM 434 N ARG A 29 4.840 -0.147 0.871 1.00 0.00 N ATOM 435 CA ARG A 29 5.762 0.962 1.043 1.00 0.00 C ATOM 436 C ARG A 29 5.945 1.341 2.508 1.00 0.00 C ATOM 437 O ARG A 29 4.977 1.621 3.214 1.00 0.00 O ATOM 438 CB ARG A 29 5.257 2.178 0.269 1.00 0.00 C ATOM 439 CG ARG A 29 5.756 2.246 -1.164 1.00 0.00 C ATOM 440 CD ARG A 29 4.848 3.110 -2.021 1.00 0.00 C ATOM 441 NE ARG A 29 4.272 4.220 -1.264 1.00 0.00 N ATOM 442 CZ ARG A 29 4.668 5.482 -1.395 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.632 5.788 -2.245 1.00 0.00 N ATOM 444 NH2 ARG A 29 4.100 6.443 -0.675 1.00 0.00 N ATOM 0 H ARG A 29 4.062 -0.161 1.530 1.00 0.00 H new ATOM 0 HA ARG A 29 6.730 0.640 0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.167 2.166 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.563 3.083 0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.768 2.650 -1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.807 1.241 -1.582 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.413 3.503 -2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.046 2.497 -2.432 1.00 0.00 H new ATOM 0 HE ARG A 29 3.526 4.015 -0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.073 5.056 -2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.935 6.757 -2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.355 6.214 -0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.409 7.409 -0.780 1.00 0.00 H new ATOM 458 N LYS A 30 7.198 1.322 2.958 1.00 0.00 N ATOM 459 CA LYS A 30 7.558 1.710 4.324 1.00 0.00 C ATOM 460 C LYS A 30 6.800 0.897 5.372 1.00 0.00 C ATOM 461 O LYS A 30 6.300 1.454 6.354 1.00 0.00 O ATOM 462 CB LYS A 30 7.306 3.210 4.542 1.00 0.00 C ATOM 463 CG LYS A 30 7.933 4.107 3.480 1.00 0.00 C ATOM 464 CD LYS A 30 7.644 5.577 3.758 1.00 0.00 C ATOM 465 CE LYS A 30 7.631 6.405 2.480 1.00 0.00 C ATOM 466 NZ LYS A 30 9.000 6.731 1.999 1.00 0.00 N ATOM 0 H LYS A 30 7.994 1.037 2.387 1.00 0.00 H new ATOM 0 HA LYS A 30 8.620 1.500 4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.231 3.388 4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.696 3.495 5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.010 3.944 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.545 3.837 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.681 5.669 4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.397 5.973 4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.097 5.859 1.703 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.081 7.330 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.937 7.295 1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.504 7.276 2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.518 5.851 1.805 1.00 0.00 H new ATOM 480 N ARG A 31 6.707 -0.413 5.142 1.00 0.00 N ATOM 481 CA ARG A 31 6.028 -1.331 6.066 1.00 0.00 C ATOM 482 C ARG A 31 4.513 -1.075 6.102 1.00 0.00 C ATOM 483 O ARG A 31 3.808 -1.532 7.003 1.00 0.00 O ATOM 484 CB ARG A 31 6.645 -1.211 7.475 1.00 0.00 C ATOM 485 CG ARG A 31 6.172 -2.255 8.481 1.00 0.00 C ATOM 486 CD ARG A 31 6.709 -3.642 8.165 1.00 0.00 C ATOM 487 NE ARG A 31 6.482 -4.576 9.271 1.00 0.00 N ATOM 488 CZ ARG A 31 5.554 -5.538 9.262 1.00 0.00 C ATOM 489 NH1 ARG A 31 4.767 -5.699 8.206 1.00 0.00 N ATOM 490 NH2 ARG A 31 5.415 -6.337 10.316 1.00 0.00 N ATOM 0 H ARG A 31 7.096 -0.868 4.317 1.00 0.00 H new ATOM 0 HA ARG A 31 6.173 -2.349 5.706 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.729 -1.280 7.387 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.419 -0.220 7.870 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.491 -1.963 9.482 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.082 -2.282 8.489 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.228 -4.022 7.264 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.777 -3.580 7.955 1.00 0.00 H new ATOM 0 HE ARG A 31 7.069 -4.486 10.100 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.869 -5.087 7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.060 -6.435 8.204 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.016 -6.216 11.131 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.707 -7.071 10.310 1.00 0.00 H new ATOM 504 N ARG A 32 4.012 -0.347 5.116 1.00 0.00 N ATOM 505 CA ARG A 32 2.588 -0.044 5.032 1.00 0.00 C ATOM 506 C ARG A 32 2.110 -0.204 3.598 1.00 0.00 C ATOM 507 O ARG A 32 2.918 -0.390 2.691 1.00 0.00 O ATOM 508 CB ARG A 32 2.310 1.383 5.508 1.00 0.00 C ATOM 509 CG ARG A 32 2.504 1.584 7.001 1.00 0.00 C ATOM 510 CD ARG A 32 3.411 2.769 7.286 1.00 0.00 C ATOM 511 NE ARG A 32 3.516 3.049 8.718 1.00 0.00 N ATOM 512 CZ ARG A 32 4.645 2.940 9.420 1.00 0.00 C ATOM 513 NH1 ARG A 32 5.764 2.532 8.830 1.00 0.00 N ATOM 514 NH2 ARG A 32 4.652 3.232 10.717 1.00 0.00 N ATOM 0 H ARG A 32 4.571 0.047 4.359 1.00 0.00 H new ATOM 0 HA ARG A 32 2.049 -0.739 5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.966 2.069 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.286 1.650 5.246 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.536 1.741 7.478 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.932 0.682 7.439 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.404 2.571 6.882 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.028 3.650 6.772 1.00 0.00 H new ATOM 0 HE ARG A 32 2.673 3.346 9.210 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.762 2.301 7.837 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.625 2.450 9.371 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.794 3.539 11.175 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.515 3.149 11.254 1.00 0.00 H new ATOM 528 N CYS A 33 0.807 -0.154 3.396 1.00 0.00 N ATOM 529 CA CYS A 33 0.252 -0.265 2.059 1.00 0.00 C ATOM 530 C CYS A 33 0.152 1.119 1.437 1.00 0.00 C ATOM 531 O CYS A 33 0.222 2.132 2.137 1.00 0.00 O ATOM 532 CB CYS A 33 -1.123 -0.933 2.086 1.00 0.00 C ATOM 533 SG CYS A 33 -1.097 -2.703 2.531 1.00 0.00 S ATOM 0 H CYS A 33 0.115 -0.038 4.136 1.00 0.00 H new ATOM 0 HA CYS A 33 0.914 -0.889 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.757 -0.402 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.585 -0.825 1.104 1.00 0.00 H new