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 87:sc= 1.26 USER MOD Single : A 25 THR OG1 : rot 63:sc= 0.111 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.890 -6.597 2.298 1.00 0.00 N ATOM 170 CA ARG A 11 -4.703 -5.489 3.218 1.00 0.00 C ATOM 171 C ARG A 11 -5.107 -4.179 2.559 1.00 0.00 C ATOM 172 O ARG A 11 -4.615 -3.842 1.479 1.00 0.00 O ATOM 173 CB ARG A 11 -3.247 -5.417 3.675 1.00 0.00 C ATOM 174 CG ARG A 11 -3.067 -5.524 5.181 1.00 0.00 C ATOM 175 CD ARG A 11 -3.742 -6.765 5.751 1.00 0.00 C ATOM 176 NE ARG A 11 -3.523 -7.954 4.924 1.00 0.00 N ATOM 177 CZ ARG A 11 -2.411 -8.692 4.943 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.391 -8.354 5.727 1.00 0.00 N ATOM 179 NH2 ARG A 11 -2.317 -9.765 4.168 1.00 0.00 N ATOM 0 HA ARG A 11 -5.337 -5.654 4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.686 -6.218 3.194 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.816 -4.476 3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.003 -5.549 5.418 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.479 -4.635 5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.363 -6.951 6.756 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.813 -6.582 5.842 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.271 -8.237 4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.455 -7.526 6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.544 -8.923 5.736 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.093 -10.024 3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.468 -10.331 4.181 1.00 0.00 H new ATOM 193 N PRO A 12 -6.031 -3.439 3.186 1.00 0.00 N ATOM 194 CA PRO A 12 -6.500 -2.153 2.670 1.00 0.00 C ATOM 195 C PRO A 12 -5.398 -1.098 2.684 1.00 0.00 C ATOM 196 O PRO A 12 -4.361 -1.291 3.313 1.00 0.00 O ATOM 197 CB PRO A 12 -7.624 -1.755 3.635 1.00 0.00 C ATOM 198 CG PRO A 12 -7.971 -3.003 4.372 1.00 0.00 C ATOM 199 CD PRO A 12 -6.706 -3.803 4.437 1.00 0.00 C ATOM 0 HA PRO A 12 -6.825 -2.228 1.632 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.296 -0.973 4.319 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.486 -1.365 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.342 -2.777 5.371 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.757 -3.555 3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.107 -3.544 5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.906 -4.873 4.493 1.00 0.00 H new ATOM 207 N ILE A 13 -5.636 0.016 2.003 1.00 0.00 N ATOM 208 CA ILE A 13 -4.660 1.102 1.925 1.00 0.00 C ATOM 209 C ILE A 13 -4.220 1.576 3.308 1.00 0.00 C ATOM 210 O ILE A 13 -3.027 1.685 3.585 1.00 0.00 O ATOM 211 CB ILE A 13 -5.221 2.294 1.112 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.385 3.556 1.343 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.685 2.546 1.459 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.802 4.729 0.483 1.00 0.00 C ATOM 0 H ILE A 13 -6.501 0.194 1.493 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.784 0.703 1.413 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.161 2.037 0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.458 3.842 2.392 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.337 3.328 1.147 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.057 3.388 0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.272 1.657 1.228 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.773 2.773 2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.165 5.586 0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.702 4.462 -0.569 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.840 4.985 0.695 1.00 0.00 H new ATOM 226 N GLY A 14 -5.182 1.835 4.172 1.00 0.00 N ATOM 227 CA GLY A 14 -4.872 2.292 5.513 1.00 0.00 C ATOM 228 C GLY A 14 -4.484 1.157 6.441 1.00 0.00 C ATOM 229 O GLY A 14 -4.994 1.064 7.556 1.00 0.00 O ATOM 0 H GLY A 14 -6.178 1.738 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.057 3.014 5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.737 2.813 5.924 1.00 0.00 H new ATOM 233 N ALA A 15 -3.593 0.285 5.983 1.00 0.00 N ATOM 234 CA ALA A 15 -3.150 -0.836 6.801 1.00 0.00 C ATOM 235 C ALA A 15 -1.644 -1.047 6.708 1.00 0.00 C ATOM 236 O ALA A 15 -0.957 -0.415 5.899 1.00 0.00 O ATOM 237 CB ALA A 15 -3.868 -2.108 6.396 1.00 0.00 C ATOM 0 H ALA A 15 -3.167 0.332 5.058 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.395 -0.594 7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.524 -2.934 7.018 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.942 -1.977 6.528 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.655 -2.329 5.350 1.00 0.00 H new ATOM 243 N SER A 16 -1.142 -1.937 7.556 1.00 0.00 N ATOM 244 CA SER A 16 0.269 -2.266 7.578 1.00 0.00 C ATOM 245 C SER A 16 0.567 -3.327 6.525 1.00 0.00 C ATOM 246 O SER A 16 -0.340 -4.021 6.065 1.00 0.00 O ATOM 247 CB SER A 16 0.674 -2.758 8.968 1.00 0.00 C ATOM 248 OG SER A 16 0.146 -1.910 9.978 1.00 0.00 O ATOM 0 H SER A 16 -1.701 -2.445 8.241 1.00 0.00 H new ATOM 0 HA SER A 16 0.849 -1.372 7.349 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.314 -3.776 9.117 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.761 -2.789 9.045 1.00 0.00 H new ATOM 0 HG SER A 16 0.415 -2.244 10.859 1.00 0.00 H new ATOM 254 N CYS A 17 1.830 -3.470 6.161 1.00 0.00 N ATOM 255 CA CYS A 17 2.209 -4.422 5.135 1.00 0.00 C ATOM 256 C CYS A 17 3.418 -5.254 5.545 1.00 0.00 C ATOM 257 O CYS A 17 4.145 -4.926 6.483 1.00 0.00 O ATOM 258 CB CYS A 17 2.520 -3.652 3.854 1.00 0.00 C ATOM 259 SG CYS A 17 3.071 -4.660 2.451 1.00 0.00 S ATOM 0 H CYS A 17 2.606 -2.941 6.559 1.00 0.00 H new ATOM 0 HA CYS A 17 1.381 -5.114 4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.627 -3.102 3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.291 -2.913 4.073 1.00 0.00 H new ATOM 264 N ARG A 18 3.597 -6.345 4.829 1.00 0.00 N ATOM 265 CA ARG A 18 4.708 -7.261 5.031 1.00 0.00 C ATOM 266 C ARG A 18 5.383 -7.507 3.689 1.00 0.00 C ATOM 267 O ARG A 18 6.606 -7.606 3.593 1.00 0.00 O ATOM 268 CB ARG A 18 4.212 -8.584 5.608 1.00 0.00 C ATOM 269 CG ARG A 18 5.290 -9.390 6.312 1.00 0.00 C ATOM 270 CD ARG A 18 5.285 -9.120 7.806 1.00 0.00 C ATOM 271 NE ARG A 18 3.975 -9.390 8.401 1.00 0.00 N ATOM 272 CZ ARG A 18 3.678 -9.182 9.683 1.00 0.00 C ATOM 273 NH1 ARG A 18 4.594 -8.691 10.513 1.00 0.00 N ATOM 274 NH2 ARG A 18 2.459 -9.463 10.133 1.00 0.00 N ATOM 0 H ARG A 18 2.967 -6.627 4.078 1.00 0.00 H new ATOM 0 HA ARG A 18 5.416 -6.824 5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.405 -8.382 6.312 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.790 -9.185 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.131 -10.453 6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.266 -9.139 5.897 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.039 -9.740 8.290 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.561 -8.081 7.989 1.00 0.00 H new ATOM 0 HE ARG A 18 3.243 -9.761 7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.529 -8.472 10.169 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.362 -8.534 11.494 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.754 -9.837 9.497 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.228 -9.305 11.114 1.00 0.00 H new ATOM 288 N ASP A 19 4.552 -7.554 2.658 1.00 0.00 N ATOM 289 CA ASP A 19 4.973 -7.781 1.283 1.00 0.00 C ATOM 290 C ASP A 19 3.950 -7.115 0.382 1.00 0.00 C ATOM 291 O ASP A 19 2.796 -6.988 0.784 1.00 0.00 O ATOM 292 CB ASP A 19 5.049 -9.281 0.980 1.00 0.00 C ATOM 293 CG ASP A 19 5.434 -9.571 -0.459 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.528 -9.619 -1.322 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.637 -9.747 -0.723 1.00 0.00 O ATOM 0 H ASP A 19 3.544 -7.433 2.756 1.00 0.00 H new ATOM 0 HA ASP A 19 5.966 -7.364 1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.776 -9.745 1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.083 -9.739 1.192 1.00 0.00 H new ATOM 300 N ASP A 20 4.342 -6.687 -0.808 1.00 0.00 N ATOM 301 CA ASP A 20 3.411 -6.011 -1.712 1.00 0.00 C ATOM 302 C ASP A 20 2.141 -6.827 -1.913 1.00 0.00 C ATOM 303 O ASP A 20 1.036 -6.279 -1.906 1.00 0.00 O ATOM 304 CB ASP A 20 4.059 -5.736 -3.066 1.00 0.00 C ATOM 305 CG ASP A 20 5.333 -4.925 -2.938 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.342 -5.467 -2.441 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.314 -3.731 -3.303 1.00 0.00 O ATOM 0 H ASP A 20 5.289 -6.792 -1.172 1.00 0.00 H new ATOM 0 HA ASP A 20 3.147 -5.062 -1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.281 -6.682 -3.559 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.353 -5.202 -3.703 1.00 0.00 H new ATOM 312 N SER A 21 2.302 -8.142 -2.036 1.00 0.00 N ATOM 313 CA SER A 21 1.181 -9.051 -2.253 1.00 0.00 C ATOM 314 C SER A 21 0.185 -9.012 -1.093 1.00 0.00 C ATOM 315 O SER A 21 -0.976 -9.389 -1.248 1.00 0.00 O ATOM 316 CB SER A 21 1.702 -10.475 -2.447 1.00 0.00 C ATOM 317 OG SER A 21 2.883 -10.476 -3.233 1.00 0.00 O ATOM 0 H SER A 21 3.209 -8.606 -1.988 1.00 0.00 H new ATOM 0 HA SER A 21 0.655 -8.725 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.905 -10.928 -1.477 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.938 -11.084 -2.930 1.00 0.00 H new ATOM 0 HG SER A 21 3.662 -10.347 -2.653 1.00 0.00 H new ATOM 323 N GLU A 22 0.644 -8.551 0.064 1.00 0.00 N ATOM 324 CA GLU A 22 -0.208 -8.453 1.239 1.00 0.00 C ATOM 325 C GLU A 22 -1.209 -7.315 1.070 1.00 0.00 C ATOM 326 O GLU A 22 -2.342 -7.396 1.545 1.00 0.00 O ATOM 327 CB GLU A 22 0.635 -8.212 2.496 1.00 0.00 C ATOM 328 CG GLU A 22 1.380 -9.441 2.991 1.00 0.00 C ATOM 329 CD GLU A 22 0.823 -9.959 4.300 1.00 0.00 C ATOM 330 OE1 GLU A 22 1.140 -9.376 5.362 1.00 0.00 O ATOM 331 OE2 GLU A 22 0.032 -10.919 4.271 1.00 0.00 O ATOM 0 H GLU A 22 1.604 -8.239 0.212 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.747 -9.394 1.350 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.357 -7.422 2.290 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.015 -7.850 3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.323 -10.227 2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.435 -9.198 3.118 1.00 0.00 H new ATOM 338 N CYS A 23 -0.793 -6.269 0.363 1.00 0.00 N ATOM 339 CA CYS A 23 -1.640 -5.105 0.150 1.00 0.00 C ATOM 340 C CYS A 23 -2.515 -5.274 -1.086 1.00 0.00 C ATOM 341 O CYS A 23 -2.108 -5.884 -2.074 1.00 0.00 O ATOM 342 CB CYS A 23 -0.791 -3.840 0.016 1.00 0.00 C ATOM 343 SG CYS A 23 0.035 -3.333 1.558 1.00 0.00 S ATOM 0 H CYS A 23 0.127 -6.206 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.290 -5.008 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.035 -4.002 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.426 -3.024 -0.329 1.00 0.00 H new ATOM 348 N ILE A 24 -3.713 -4.708 -1.009 1.00 0.00 N ATOM 349 CA ILE A 24 -4.695 -4.767 -2.088 1.00 0.00 C ATOM 350 C ILE A 24 -4.133 -4.260 -3.419 1.00 0.00 C ATOM 351 O ILE A 24 -4.418 -4.815 -4.478 1.00 0.00 O ATOM 352 CB ILE A 24 -5.946 -3.938 -1.709 1.00 0.00 C ATOM 353 CG1 ILE A 24 -6.982 -3.956 -2.835 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.564 -2.504 -1.355 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.211 -3.126 -2.534 1.00 0.00 C ATOM 0 H ILE A 24 -4.034 -4.191 -0.191 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.962 -5.815 -2.220 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.394 -4.399 -0.829 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.519 -3.588 -3.751 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.285 -4.986 -3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.461 -1.943 -1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.878 -2.509 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.080 -2.034 -2.211 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.903 -3.183 -3.374 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.697 -3.508 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.919 -2.088 -2.375 1.00 0.00 H new ATOM 367 N THR A 25 -3.332 -3.213 -3.350 1.00 0.00 N ATOM 368 CA THR A 25 -2.751 -2.606 -4.538 1.00 0.00 C ATOM 369 C THR A 25 -1.412 -3.228 -4.938 1.00 0.00 C ATOM 370 O THR A 25 -0.832 -2.843 -5.955 1.00 0.00 O ATOM 371 CB THR A 25 -2.554 -1.104 -4.306 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.526 -0.842 -2.892 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.673 -0.303 -4.954 1.00 0.00 C ATOM 0 H THR A 25 -3.066 -2.760 -2.476 1.00 0.00 H new ATOM 0 HA THR A 25 -3.450 -2.787 -5.355 1.00 0.00 H new ATOM 0 HB THR A 25 -1.610 -0.801 -4.759 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.759 -1.300 -2.490 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.510 0.760 -4.775 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.682 -0.493 -6.027 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.630 -0.601 -4.525 1.00 0.00 H new ATOM 381 N ARG A 26 -0.934 -4.195 -4.147 1.00 0.00 N ATOM 382 CA ARG A 26 0.346 -4.857 -4.417 1.00 0.00 C ATOM 383 C ARG A 26 1.478 -3.831 -4.481 1.00 0.00 C ATOM 384 O ARG A 26 2.256 -3.793 -5.437 1.00 0.00 O ATOM 385 CB ARG A 26 0.268 -5.662 -5.715 1.00 0.00 C ATOM 386 CG ARG A 26 1.339 -6.732 -5.834 1.00 0.00 C ATOM 387 CD ARG A 26 1.669 -7.009 -7.288 1.00 0.00 C ATOM 388 NE ARG A 26 1.978 -5.776 -8.014 1.00 0.00 N ATOM 389 CZ ARG A 26 1.480 -5.469 -9.212 1.00 0.00 C ATOM 390 NH1 ARG A 26 0.648 -6.307 -9.824 1.00 0.00 N ATOM 391 NH2 ARG A 26 1.810 -4.320 -9.793 1.00 0.00 N ATOM 0 H ARG A 26 -1.415 -4.536 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 26 0.559 -5.546 -3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.713 -6.133 -5.782 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.353 -4.980 -6.561 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.238 -6.412 -5.308 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.998 -7.649 -5.354 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.519 -7.689 -7.346 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.827 -7.511 -7.764 1.00 0.00 H new ATOM 0 HE ARG A 26 2.614 -5.110 -7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.390 -7.187 -9.377 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.268 -6.070 -10.741 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.444 -3.674 -9.322 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.430 -4.084 -10.710 1.00 0.00 H new ATOM 405 N LEU A 27 1.537 -3.000 -3.453 1.00 0.00 N ATOM 406 CA LEU A 27 2.554 -1.968 -3.332 1.00 0.00 C ATOM 407 C LEU A 27 2.876 -1.773 -1.856 1.00 0.00 C ATOM 408 O LEU A 27 2.151 -1.081 -1.135 1.00 0.00 O ATOM 409 CB LEU A 27 2.066 -0.658 -3.965 1.00 0.00 C ATOM 410 CG LEU A 27 3.143 0.410 -4.181 1.00 0.00 C ATOM 411 CD1 LEU A 27 4.350 -0.180 -4.894 1.00 0.00 C ATOM 412 CD2 LEU A 27 2.577 1.578 -4.976 1.00 0.00 C ATOM 0 H LEU A 27 0.878 -3.023 -2.675 1.00 0.00 H new ATOM 0 HA LEU A 27 3.457 -2.272 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.608 -0.888 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.284 -0.238 -3.332 1.00 0.00 H new ATOM 0 HG LEU A 27 3.466 0.774 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.103 0.595 -5.037 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.770 -0.986 -4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.044 -0.572 -5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.353 2.329 -5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.229 1.223 -5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.743 2.019 -4.430 1.00 0.00 H new ATOM 424 N CYS A 28 3.948 -2.403 -1.411 1.00 0.00 N ATOM 425 CA CYS A 28 4.357 -2.347 -0.016 1.00 0.00 C ATOM 426 C CYS A 28 5.292 -1.168 0.233 1.00 0.00 C ATOM 427 O CYS A 28 6.501 -1.336 0.407 1.00 0.00 O ATOM 428 CB CYS A 28 5.035 -3.660 0.373 1.00 0.00 C ATOM 429 SG CYS A 28 4.979 -4.036 2.154 1.00 0.00 S ATOM 0 H CYS A 28 4.559 -2.966 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 28 3.471 -2.204 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.561 -4.475 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.077 -3.626 0.054 1.00 0.00 H new ATOM 434 N ARG A 29 4.712 0.021 0.280 1.00 0.00 N ATOM 435 CA ARG A 29 5.476 1.238 0.493 1.00 0.00 C ATOM 436 C ARG A 29 5.629 1.511 1.984 1.00 0.00 C ATOM 437 O ARG A 29 4.642 1.534 2.719 1.00 0.00 O ATOM 438 CB ARG A 29 4.790 2.415 -0.195 1.00 0.00 C ATOM 439 CG ARG A 29 5.640 3.671 -0.233 1.00 0.00 C ATOM 440 CD ARG A 29 4.829 4.877 -0.665 1.00 0.00 C ATOM 441 NE ARG A 29 3.865 5.285 0.355 1.00 0.00 N ATOM 442 CZ ARG A 29 4.001 6.374 1.111 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.049 7.178 0.946 1.00 0.00 N ATOM 444 NH2 ARG A 29 3.082 6.661 2.027 1.00 0.00 N ATOM 0 H ARG A 29 3.708 0.168 0.173 1.00 0.00 H new ATOM 0 HA ARG A 29 6.468 1.110 0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.531 2.129 -1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.855 2.633 0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.067 3.853 0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.474 3.527 -0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.501 5.707 -0.880 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.301 4.646 -1.590 1.00 0.00 H new ATOM 0 HE ARG A 29 3.040 4.702 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.752 6.962 0.239 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.149 8.011 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.276 6.049 2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.183 7.494 2.607 1.00 0.00 H new ATOM 458 N LYS A 30 6.870 1.724 2.415 1.00 0.00 N ATOM 459 CA LYS A 30 7.189 1.974 3.820 1.00 0.00 C ATOM 460 C LYS A 30 6.698 0.817 4.691 1.00 0.00 C ATOM 461 O LYS A 30 6.371 0.999 5.865 1.00 0.00 O ATOM 462 CB LYS A 30 6.574 3.297 4.293 1.00 0.00 C ATOM 463 CG LYS A 30 7.302 3.916 5.479 1.00 0.00 C ATOM 464 CD LYS A 30 8.589 4.599 5.046 1.00 0.00 C ATOM 465 CE LYS A 30 8.303 5.808 4.169 1.00 0.00 C ATOM 466 NZ LYS A 30 9.379 6.039 3.173 1.00 0.00 N ATOM 0 H LYS A 30 7.684 1.728 1.800 1.00 0.00 H new ATOM 0 HA LYS A 30 8.272 2.049 3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.576 4.006 3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.532 3.128 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.651 4.640 5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.528 3.142 6.213 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.152 4.910 5.926 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.214 3.891 4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.355 5.664 3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.193 6.693 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.145 6.872 2.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.280 6.202 3.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.467 5.205 2.558 1.00 0.00 H new ATOM 480 N ARG A 31 6.648 -0.374 4.090 1.00 0.00 N ATOM 481 CA ARG A 31 6.184 -1.582 4.770 1.00 0.00 C ATOM 482 C ARG A 31 4.731 -1.406 5.209 1.00 0.00 C ATOM 483 O ARG A 31 4.283 -1.960 6.215 1.00 0.00 O ATOM 484 CB ARG A 31 7.093 -1.928 5.957 1.00 0.00 C ATOM 485 CG ARG A 31 7.170 -3.420 6.271 1.00 0.00 C ATOM 486 CD ARG A 31 7.293 -4.277 5.012 1.00 0.00 C ATOM 487 NE ARG A 31 8.256 -3.731 4.048 1.00 0.00 N ATOM 488 CZ ARG A 31 8.503 -4.273 2.849 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.944 -5.428 2.503 1.00 0.00 N ATOM 490 NH2 ARG A 31 9.330 -3.666 2.003 1.00 0.00 N ATOM 0 H ARG A 31 6.928 -0.526 3.121 1.00 0.00 H new ATOM 0 HA ARG A 31 6.232 -2.419 4.074 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.098 -1.559 5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.735 -1.400 6.841 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.026 -3.608 6.920 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.279 -3.718 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.597 -5.286 5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.316 -4.359 4.536 1.00 0.00 H new ATOM 0 HE ARG A 31 8.768 -2.888 4.307 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.322 -5.908 3.153 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.137 -5.834 1.588 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.776 -2.788 2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.518 -4.079 1.089 1.00 0.00 H new ATOM 504 N ARG A 32 4.009 -0.621 4.428 1.00 0.00 N ATOM 505 CA ARG A 32 2.606 -0.341 4.664 1.00 0.00 C ATOM 506 C ARG A 32 1.892 -0.325 3.326 1.00 0.00 C ATOM 507 O ARG A 32 2.534 -0.435 2.281 1.00 0.00 O ATOM 508 CB ARG A 32 2.428 1.006 5.367 1.00 0.00 C ATOM 509 CG ARG A 32 2.757 0.976 6.849 1.00 0.00 C ATOM 510 CD ARG A 32 2.457 2.312 7.506 1.00 0.00 C ATOM 511 NE ARG A 32 2.561 2.241 8.964 1.00 0.00 N ATOM 512 CZ ARG A 32 1.520 2.348 9.790 1.00 0.00 C ATOM 513 NH1 ARG A 32 0.292 2.502 9.300 1.00 0.00 N ATOM 514 NH2 ARG A 32 1.706 2.295 11.106 1.00 0.00 N ATOM 0 H ARG A 32 4.387 -0.155 3.603 1.00 0.00 H new ATOM 0 HA ARG A 32 2.186 -1.112 5.310 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.063 1.746 4.879 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.397 1.337 5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.180 0.190 7.336 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.810 0.729 6.985 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.149 3.065 7.129 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.453 2.635 7.229 1.00 0.00 H new ATOM 0 HE ARG A 32 3.485 2.101 9.373 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.146 2.538 8.291 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.503 2.584 9.933 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.646 2.172 11.484 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.909 2.377 11.737 1.00 0.00 H new ATOM 528 N CYS A 33 0.584 -0.203 3.339 1.00 0.00 N ATOM 529 CA CYS A 33 -0.156 -0.169 2.097 1.00 0.00 C ATOM 530 C CYS A 33 -0.291 1.261 1.597 1.00 0.00 C ATOM 531 O CYS A 33 -0.238 2.218 2.372 1.00 0.00 O ATOM 532 CB CYS A 33 -1.525 -0.815 2.259 1.00 0.00 C ATOM 533 SG CYS A 33 -1.463 -2.582 2.708 1.00 0.00 S ATOM 0 H CYS A 33 0.016 -0.127 4.183 1.00 0.00 H new ATOM 0 HA CYS A 33 0.399 -0.743 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.082 -0.275 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.079 -0.707 1.327 1.00 0.00 H new