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 92:sc= 1.69 USER MOD Single : A 25 THR OG1 : rot 63:sc= 0.0505 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.047 -6.653 2.624 1.00 0.00 N ATOM 170 CA ARG A 11 -4.666 -5.422 3.310 1.00 0.00 C ATOM 171 C ARG A 11 -4.959 -4.196 2.449 1.00 0.00 C ATOM 172 O ARG A 11 -4.395 -4.034 1.366 1.00 0.00 O ATOM 173 CB ARG A 11 -3.188 -5.454 3.708 1.00 0.00 C ATOM 174 CG ARG A 11 -2.953 -5.710 5.189 1.00 0.00 C ATOM 175 CD ARG A 11 -3.757 -6.900 5.698 1.00 0.00 C ATOM 176 NE ARG A 11 -3.202 -8.180 5.260 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.932 -9.247 4.947 1.00 0.00 C ATOM 178 NH1 ARG A 11 -5.261 -9.192 5.009 1.00 0.00 N ATOM 179 NH2 ARG A 11 -3.336 -10.372 4.570 1.00 0.00 N ATOM 0 HA ARG A 11 -5.266 -5.351 4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.683 -6.229 3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.728 -4.504 3.436 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.892 -5.889 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.223 -4.820 5.758 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.787 -6.875 6.787 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.786 -6.815 5.348 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.188 -8.260 5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.723 -8.329 5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.817 -10.012 4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.318 -10.418 4.520 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.896 -11.190 4.330 1.00 0.00 H new ATOM 193 N PRO A 12 -5.878 -3.329 2.910 1.00 0.00 N ATOM 194 CA PRO A 12 -6.245 -2.107 2.199 1.00 0.00 C ATOM 195 C PRO A 12 -5.156 -1.043 2.317 1.00 0.00 C ATOM 196 O PRO A 12 -4.104 -1.291 2.899 1.00 0.00 O ATOM 197 CB PRO A 12 -7.531 -1.634 2.898 1.00 0.00 C ATOM 198 CG PRO A 12 -7.909 -2.729 3.843 1.00 0.00 C ATOM 199 CD PRO A 12 -6.644 -3.475 4.152 1.00 0.00 C ATOM 0 HA PRO A 12 -6.380 -2.283 1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.364 -0.698 3.431 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.325 -1.451 2.174 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.352 -2.322 4.752 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.651 -3.390 3.395 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.119 -3.047 5.006 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.837 -4.521 4.389 1.00 0.00 H new ATOM 207 N ILE A 13 -5.418 0.143 1.782 1.00 0.00 N ATOM 208 CA ILE A 13 -4.447 1.235 1.821 1.00 0.00 C ATOM 209 C ILE A 13 -4.085 1.630 3.249 1.00 0.00 C ATOM 210 O ILE A 13 -2.908 1.737 3.589 1.00 0.00 O ATOM 211 CB ILE A 13 -4.961 2.474 1.045 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.102 3.705 1.354 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.428 2.747 1.363 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.363 4.878 0.434 1.00 0.00 C ATOM 0 H ILE A 13 -6.295 0.376 1.315 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.545 0.864 1.335 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.880 2.260 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.284 4.015 2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.050 3.429 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.764 3.621 0.806 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.029 1.883 1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.540 2.932 2.431 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.718 5.711 0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.153 4.587 -0.595 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.406 5.182 0.519 1.00 0.00 H new ATOM 226 N GLY A 14 -5.092 1.824 4.079 1.00 0.00 N ATOM 227 CA GLY A 14 -4.857 2.209 5.455 1.00 0.00 C ATOM 228 C GLY A 14 -4.496 1.032 6.337 1.00 0.00 C ATOM 229 O GLY A 14 -5.086 0.844 7.399 1.00 0.00 O ATOM 0 H GLY A 14 -6.075 1.722 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.053 2.944 5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.750 2.694 5.850 1.00 0.00 H new ATOM 233 N ALA A 15 -3.543 0.226 5.890 1.00 0.00 N ATOM 234 CA ALA A 15 -3.112 -0.932 6.664 1.00 0.00 C ATOM 235 C ALA A 15 -1.603 -1.109 6.625 1.00 0.00 C ATOM 236 O ALA A 15 -0.904 -0.463 5.840 1.00 0.00 O ATOM 237 CB ALA A 15 -3.782 -2.194 6.154 1.00 0.00 C ATOM 0 H ALA A 15 -3.056 0.350 5.002 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.408 -0.754 7.698 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.448 -3.047 6.744 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.864 -2.093 6.243 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.517 -2.350 5.108 1.00 0.00 H new ATOM 243 N SER A 16 -1.112 -1.985 7.490 1.00 0.00 N ATOM 244 CA SER A 16 0.304 -2.287 7.557 1.00 0.00 C ATOM 245 C SER A 16 0.663 -3.276 6.455 1.00 0.00 C ATOM 246 O SER A 16 -0.223 -3.855 5.831 1.00 0.00 O ATOM 247 CB SER A 16 0.653 -2.856 8.932 1.00 0.00 C ATOM 248 OG SER A 16 -0.009 -2.134 9.957 1.00 0.00 O ATOM 0 H SER A 16 -1.683 -2.501 8.159 1.00 0.00 H new ATOM 0 HA SER A 16 0.880 -1.373 7.411 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.368 -3.907 8.979 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.731 -2.811 9.087 1.00 0.00 H new ATOM 0 HG SER A 16 0.226 -2.514 10.829 1.00 0.00 H new ATOM 254 N CYS A 17 1.949 -3.489 6.220 1.00 0.00 N ATOM 255 CA CYS A 17 2.358 -4.392 5.162 1.00 0.00 C ATOM 256 C CYS A 17 3.568 -5.239 5.543 1.00 0.00 C ATOM 257 O CYS A 17 4.312 -4.930 6.479 1.00 0.00 O ATOM 258 CB CYS A 17 2.675 -3.580 3.910 1.00 0.00 C ATOM 259 SG CYS A 17 3.155 -4.561 2.460 1.00 0.00 S ATOM 0 H CYS A 17 2.713 -3.056 6.739 1.00 0.00 H new ATOM 0 HA CYS A 17 1.533 -5.080 4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.801 -2.982 3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.481 -2.883 4.141 1.00 0.00 H new ATOM 264 N ARG A 18 3.727 -6.317 4.795 1.00 0.00 N ATOM 265 CA ARG A 18 4.827 -7.260 4.953 1.00 0.00 C ATOM 266 C ARG A 18 5.479 -7.492 3.586 1.00 0.00 C ATOM 267 O ARG A 18 6.693 -7.672 3.477 1.00 0.00 O ATOM 268 CB ARG A 18 4.302 -8.577 5.548 1.00 0.00 C ATOM 269 CG ARG A 18 5.276 -9.749 5.479 1.00 0.00 C ATOM 270 CD ARG A 18 6.530 -9.506 6.307 1.00 0.00 C ATOM 271 NE ARG A 18 7.663 -9.113 5.471 1.00 0.00 N ATOM 272 CZ ARG A 18 8.930 -9.437 5.714 1.00 0.00 C ATOM 273 NH1 ARG A 18 9.247 -10.158 6.787 1.00 0.00 N ATOM 274 NH2 ARG A 18 9.882 -9.042 4.874 1.00 0.00 N ATOM 0 H ARG A 18 3.083 -6.569 4.045 1.00 0.00 H new ATOM 0 HA ARG A 18 5.574 -6.858 5.637 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.036 -8.406 6.591 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.386 -8.854 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.779 -10.653 5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.557 -9.925 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.334 -8.727 7.044 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.782 -10.411 6.859 1.00 0.00 H new ATOM 0 HE ARG A 18 7.468 -8.551 4.643 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.516 -10.466 7.429 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.221 -10.403 6.967 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.639 -8.494 4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.855 -9.287 5.055 1.00 0.00 H new ATOM 288 N ASP A 19 4.648 -7.457 2.554 1.00 0.00 N ATOM 289 CA ASP A 19 5.063 -7.641 1.168 1.00 0.00 C ATOM 290 C ASP A 19 3.952 -7.088 0.292 1.00 0.00 C ATOM 291 O ASP A 19 2.820 -6.990 0.763 1.00 0.00 O ATOM 292 CB ASP A 19 5.305 -9.127 0.854 1.00 0.00 C ATOM 293 CG ASP A 19 5.621 -9.378 -0.613 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.674 -9.597 -1.401 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.808 -9.358 -0.981 1.00 0.00 O ATOM 0 H ASP A 19 3.646 -7.297 2.657 1.00 0.00 H new ATOM 0 HA ASP A 19 6.002 -7.120 0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.130 -9.493 1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.421 -9.701 1.134 1.00 0.00 H new ATOM 300 N ASP A 20 4.240 -6.727 -0.952 1.00 0.00 N ATOM 301 CA ASP A 20 3.206 -6.171 -1.829 1.00 0.00 C ATOM 302 C ASP A 20 1.993 -7.095 -1.907 1.00 0.00 C ATOM 303 O ASP A 20 0.859 -6.628 -2.006 1.00 0.00 O ATOM 304 CB ASP A 20 3.719 -5.932 -3.245 1.00 0.00 C ATOM 305 CG ASP A 20 4.964 -5.083 -3.319 1.00 0.00 C ATOM 306 OD1 ASP A 20 4.901 -3.901 -2.931 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.995 -5.604 -3.789 1.00 0.00 O ATOM 0 H ASP A 20 5.165 -6.805 -1.376 1.00 0.00 H new ATOM 0 HA ASP A 20 2.920 -5.216 -1.389 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.922 -6.895 -3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.932 -5.454 -3.828 1.00 0.00 H new ATOM 312 N SER A 21 2.242 -8.408 -1.846 1.00 0.00 N ATOM 313 CA SER A 21 1.177 -9.415 -1.911 1.00 0.00 C ATOM 314 C SER A 21 0.152 -9.215 -0.798 1.00 0.00 C ATOM 315 O SER A 21 -0.995 -9.641 -0.918 1.00 0.00 O ATOM 316 CB SER A 21 1.765 -10.827 -1.808 1.00 0.00 C ATOM 317 OG SER A 21 2.922 -10.966 -2.617 1.00 0.00 O ATOM 0 H SER A 21 3.179 -8.800 -1.751 1.00 0.00 H new ATOM 0 HA SER A 21 0.676 -9.297 -2.872 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.017 -11.043 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.016 -11.558 -2.113 1.00 0.00 H new ATOM 0 HG SER A 21 3.718 -10.748 -2.089 1.00 0.00 H new ATOM 323 N GLU A 22 0.576 -8.573 0.279 1.00 0.00 N ATOM 324 CA GLU A 22 -0.294 -8.310 1.410 1.00 0.00 C ATOM 325 C GLU A 22 -1.273 -7.190 1.096 1.00 0.00 C ATOM 326 O GLU A 22 -2.418 -7.214 1.549 1.00 0.00 O ATOM 327 CB GLU A 22 0.539 -7.929 2.636 1.00 0.00 C ATOM 328 CG GLU A 22 0.918 -9.110 3.507 1.00 0.00 C ATOM 329 CD GLU A 22 -0.232 -9.556 4.379 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.635 -8.782 5.269 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.754 -10.666 4.164 1.00 0.00 O ATOM 0 H GLU A 22 1.527 -8.222 0.392 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.859 -9.219 1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.448 -7.427 2.305 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.021 -7.212 3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.238 -9.939 2.876 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.767 -8.841 4.135 1.00 0.00 H new ATOM 338 N CYS A 23 -0.839 -6.237 0.281 1.00 0.00 N ATOM 339 CA CYS A 23 -1.674 -5.097 -0.050 1.00 0.00 C ATOM 340 C CYS A 23 -2.537 -5.376 -1.267 1.00 0.00 C ATOM 341 O CYS A 23 -2.075 -5.921 -2.270 1.00 0.00 O ATOM 342 CB CYS A 23 -0.812 -3.858 -0.290 1.00 0.00 C ATOM 343 SG CYS A 23 0.297 -3.440 1.092 1.00 0.00 S ATOM 0 H CYS A 23 0.081 -6.233 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.335 -4.913 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.213 -4.014 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.465 -3.008 -0.487 1.00 0.00 H new ATOM 348 N ILE A 24 -3.794 -4.974 -1.153 1.00 0.00 N ATOM 349 CA ILE A 24 -4.799 -5.153 -2.195 1.00 0.00 C ATOM 350 C ILE A 24 -4.345 -4.633 -3.558 1.00 0.00 C ATOM 351 O ILE A 24 -4.656 -5.219 -4.594 1.00 0.00 O ATOM 352 CB ILE A 24 -6.105 -4.441 -1.781 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.185 -4.609 -2.851 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.855 -2.964 -1.494 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.464 -3.873 -2.530 1.00 0.00 C ATOM 0 H ILE A 24 -4.152 -4.506 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.962 -6.226 -2.300 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.462 -4.909 -0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.799 -4.253 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.405 -5.670 -2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.791 -2.486 -1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.133 -2.868 -0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.462 -2.481 -2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.187 -4.034 -3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.872 -4.246 -1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.257 -2.807 -2.438 1.00 0.00 H new ATOM 367 N THR A 25 -3.618 -3.532 -3.548 1.00 0.00 N ATOM 368 CA THR A 25 -3.140 -2.919 -4.777 1.00 0.00 C ATOM 369 C THR A 25 -1.702 -3.313 -5.123 1.00 0.00 C ATOM 370 O THR A 25 -1.134 -2.781 -6.074 1.00 0.00 O ATOM 371 CB THR A 25 -3.226 -1.390 -4.665 1.00 0.00 C ATOM 372 OG1 THR A 25 -3.292 -1.014 -3.278 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.450 -0.866 -5.399 1.00 0.00 C ATOM 0 H THR A 25 -3.343 -3.040 -2.698 1.00 0.00 H new ATOM 0 HA THR A 25 -3.782 -3.286 -5.578 1.00 0.00 H new ATOM 0 HB THR A 25 -2.337 -0.954 -5.122 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.468 -1.290 -2.825 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.492 0.219 -5.307 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.387 -1.139 -6.452 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.349 -1.302 -4.964 1.00 0.00 H new ATOM 381 N ARG A 26 -1.130 -4.257 -4.367 1.00 0.00 N ATOM 382 CA ARG A 26 0.255 -4.696 -4.589 1.00 0.00 C ATOM 383 C ARG A 26 1.185 -3.473 -4.555 1.00 0.00 C ATOM 384 O ARG A 26 1.887 -3.163 -5.514 1.00 0.00 O ATOM 385 CB ARG A 26 0.366 -5.465 -5.930 1.00 0.00 C ATOM 386 CG ARG A 26 1.791 -5.826 -6.348 1.00 0.00 C ATOM 387 CD ARG A 26 2.068 -7.316 -6.249 1.00 0.00 C ATOM 388 NE ARG A 26 3.417 -7.576 -5.744 1.00 0.00 N ATOM 389 CZ ARG A 26 3.753 -8.654 -5.038 1.00 0.00 C ATOM 390 NH1 ARG A 26 2.897 -9.660 -4.919 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.953 -8.726 -4.463 1.00 0.00 N ATOM 0 H ARG A 26 -1.602 -4.732 -3.597 1.00 0.00 H new ATOM 0 HA ARG A 26 0.559 -5.381 -3.797 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.219 -6.382 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.086 -4.861 -6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.960 -5.496 -7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.498 -5.286 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.335 -7.781 -5.590 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.950 -7.775 -7.230 1.00 0.00 H new ATOM 0 HE ARG A 26 4.144 -6.890 -5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.983 -9.607 -5.368 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.153 -10.486 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.614 -7.956 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.211 -9.552 -3.922 1.00 0.00 H new ATOM 405 N LEU A 27 1.162 -2.768 -3.435 1.00 0.00 N ATOM 406 CA LEU A 27 1.973 -1.572 -3.274 1.00 0.00 C ATOM 407 C LEU A 27 2.442 -1.434 -1.829 1.00 0.00 C ATOM 408 O LEU A 27 1.826 -0.727 -1.025 1.00 0.00 O ATOM 409 CB LEU A 27 1.163 -0.340 -3.706 1.00 0.00 C ATOM 410 CG LEU A 27 1.942 0.974 -3.823 1.00 0.00 C ATOM 411 CD1 LEU A 27 3.284 0.754 -4.505 1.00 0.00 C ATOM 412 CD2 LEU A 27 1.118 2.004 -4.589 1.00 0.00 C ATOM 0 H LEU A 27 0.590 -3.004 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 27 2.858 -1.651 -3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.704 -0.553 -4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.352 -0.195 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 27 2.134 1.350 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.816 1.703 -4.575 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.876 0.048 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.122 0.354 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.680 2.935 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.901 1.626 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.183 2.188 -4.060 1.00 0.00 H new ATOM 424 N CYS A 28 3.521 -2.128 -1.505 1.00 0.00 N ATOM 425 CA CYS A 28 4.087 -2.095 -0.166 1.00 0.00 C ATOM 426 C CYS A 28 5.097 -0.958 -0.058 1.00 0.00 C ATOM 427 O CYS A 28 6.212 -1.046 -0.570 1.00 0.00 O ATOM 428 CB CYS A 28 4.751 -3.438 0.153 1.00 0.00 C ATOM 429 SG CYS A 28 4.948 -3.772 1.933 1.00 0.00 S ATOM 0 H CYS A 28 4.027 -2.727 -2.158 1.00 0.00 H new ATOM 0 HA CYS A 28 3.290 -1.922 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.159 -4.238 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.732 -3.467 -0.321 1.00 0.00 H new ATOM 434 N ARG A 29 4.702 0.114 0.609 1.00 0.00 N ATOM 435 CA ARG A 29 5.566 1.271 0.760 1.00 0.00 C ATOM 436 C ARG A 29 5.859 1.552 2.231 1.00 0.00 C ATOM 437 O ARG A 29 4.943 1.757 3.026 1.00 0.00 O ATOM 438 CB ARG A 29 4.926 2.502 0.113 1.00 0.00 C ATOM 439 CG ARG A 29 4.663 2.341 -1.376 1.00 0.00 C ATOM 440 CD ARG A 29 4.417 3.683 -2.049 1.00 0.00 C ATOM 441 NE ARG A 29 3.377 4.458 -1.373 1.00 0.00 N ATOM 442 CZ ARG A 29 2.940 5.646 -1.787 1.00 0.00 C ATOM 443 NH1 ARG A 29 3.428 6.193 -2.896 1.00 0.00 N ATOM 444 NH2 ARG A 29 2.007 6.283 -1.092 1.00 0.00 N ATOM 0 H ARG A 29 3.789 0.206 1.054 1.00 0.00 H new ATOM 0 HA ARG A 29 6.508 1.051 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.985 2.719 0.618 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.577 3.363 0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.515 1.848 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.798 1.694 -1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.344 4.256 -2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.129 3.519 -3.087 1.00 0.00 H new ATOM 0 HE ARG A 29 2.960 4.063 -0.530 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.141 5.703 -3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.089 7.103 -3.208 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.627 5.863 -0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.670 7.193 -1.406 1.00 0.00 H new ATOM 458 N LYS A 30 7.144 1.527 2.587 1.00 0.00 N ATOM 459 CA LYS A 30 7.588 1.810 3.955 1.00 0.00 C ATOM 460 C LYS A 30 6.938 0.870 4.970 1.00 0.00 C ATOM 461 O LYS A 30 6.538 1.299 6.056 1.00 0.00 O ATOM 462 CB LYS A 30 7.291 3.270 4.327 1.00 0.00 C ATOM 463 CG LYS A 30 8.017 4.288 3.458 1.00 0.00 C ATOM 464 CD LYS A 30 7.588 5.708 3.796 1.00 0.00 C ATOM 465 CE LYS A 30 8.179 6.723 2.827 1.00 0.00 C ATOM 466 NZ LYS A 30 9.654 6.860 2.986 1.00 0.00 N ATOM 0 H LYS A 30 7.903 1.312 1.941 1.00 0.00 H new ATOM 0 HA LYS A 30 8.665 1.643 3.987 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.217 3.443 4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.568 3.433 5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.093 4.188 3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.812 4.084 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.500 5.774 3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.901 5.950 4.812 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.952 6.421 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.707 7.692 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.013 7.561 2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.871 7.173 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.109 5.942 2.809 1.00 0.00 H new ATOM 480 N ARG A 31 6.827 -0.403 4.593 1.00 0.00 N ATOM 481 CA ARG A 31 6.241 -1.440 5.449 1.00 0.00 C ATOM 482 C ARG A 31 4.744 -1.201 5.673 1.00 0.00 C ATOM 483 O ARG A 31 4.150 -1.717 6.623 1.00 0.00 O ATOM 484 CB ARG A 31 6.984 -1.525 6.790 1.00 0.00 C ATOM 485 CG ARG A 31 6.778 -2.841 7.524 1.00 0.00 C ATOM 486 CD ARG A 31 7.519 -2.863 8.849 1.00 0.00 C ATOM 487 NE ARG A 31 7.145 -4.018 9.666 1.00 0.00 N ATOM 488 CZ ARG A 31 7.940 -4.571 10.583 1.00 0.00 C ATOM 489 NH1 ARG A 31 9.162 -4.089 10.788 1.00 0.00 N ATOM 490 NH2 ARG A 31 7.514 -5.611 11.294 1.00 0.00 N ATOM 0 H ARG A 31 7.140 -0.747 3.685 1.00 0.00 H new ATOM 0 HA ARG A 31 6.351 -2.394 4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.050 -1.381 6.614 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.654 -0.707 7.430 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.714 -2.998 7.699 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.123 -3.665 6.899 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.593 -2.882 8.664 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.307 -1.946 9.399 1.00 0.00 H new ATOM 0 HE ARG A 31 6.220 -4.425 9.526 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.495 -3.293 10.243 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.767 -4.515 11.490 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.578 -5.986 11.138 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.123 -6.033 11.995 1.00 0.00 H new ATOM 504 N ARG A 32 4.141 -0.407 4.805 1.00 0.00 N ATOM 505 CA ARG A 32 2.716 -0.125 4.885 1.00 0.00 C ATOM 506 C ARG A 32 2.106 -0.231 3.507 1.00 0.00 C ATOM 507 O ARG A 32 2.820 -0.321 2.508 1.00 0.00 O ATOM 508 CB ARG A 32 2.451 1.263 5.463 1.00 0.00 C ATOM 509 CG ARG A 32 2.306 1.276 6.974 1.00 0.00 C ATOM 510 CD ARG A 32 2.888 2.542 7.574 1.00 0.00 C ATOM 511 NE ARG A 32 4.348 2.549 7.512 1.00 0.00 N ATOM 512 CZ ARG A 32 5.126 3.306 8.280 1.00 0.00 C ATOM 513 NH1 ARG A 32 4.587 4.148 9.156 1.00 0.00 N ATOM 514 NH2 ARG A 32 6.445 3.219 8.166 1.00 0.00 N ATOM 0 H ARG A 32 4.618 0.057 4.032 1.00 0.00 H new ATOM 0 HA ARG A 32 2.260 -0.856 5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.267 1.927 5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.542 1.666 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.252 1.196 7.241 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.809 0.406 7.397 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.497 3.410 7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.568 2.633 8.612 1.00 0.00 H new ATOM 0 HE ARG A 32 4.800 1.933 6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.573 4.215 9.241 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.188 4.727 9.743 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.857 2.574 7.492 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.047 3.797 8.752 1.00 0.00 H new ATOM 528 N CYS A 33 0.797 -0.229 3.450 1.00 0.00 N ATOM 529 CA CYS A 33 0.109 -0.331 2.181 1.00 0.00 C ATOM 530 C CYS A 33 -0.152 1.048 1.600 1.00 0.00 C ATOM 531 O CYS A 33 -0.022 2.064 2.284 1.00 0.00 O ATOM 532 CB CYS A 33 -1.195 -1.105 2.336 1.00 0.00 C ATOM 533 SG CYS A 33 -0.963 -2.895 2.589 1.00 0.00 S ATOM 0 H CYS A 33 0.186 -0.158 4.263 1.00 0.00 H new ATOM 0 HA CYS A 33 0.750 -0.877 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.750 -0.697 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.807 -0.949 1.447 1.00 0.00 H new