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 95:sc= 1.79 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0992 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -4.816 -6.648 2.488 1.00 0.00 N ATOM 170 CA ARG A 11 -4.704 -5.486 3.350 1.00 0.00 C ATOM 171 C ARG A 11 -5.123 -4.230 2.598 1.00 0.00 C ATOM 172 O ARG A 11 -4.654 -3.979 1.487 1.00 0.00 O ATOM 173 CB ARG A 11 -3.270 -5.334 3.869 1.00 0.00 C ATOM 174 CG ARG A 11 -2.973 -6.142 5.126 1.00 0.00 C ATOM 175 CD ARG A 11 -2.493 -7.555 4.809 1.00 0.00 C ATOM 176 NE ARG A 11 -3.598 -8.464 4.492 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.453 -9.776 4.285 1.00 0.00 C ATOM 178 NH1 ARG A 11 -2.259 -10.347 4.395 1.00 0.00 N ATOM 179 NH2 ARG A 11 -4.508 -10.522 3.968 1.00 0.00 N ATOM 0 HA ARG A 11 -5.368 -5.626 4.203 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.577 -5.637 3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.079 -4.281 4.074 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.214 -5.627 5.715 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.871 -6.196 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.802 -7.520 3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.937 -7.947 5.661 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.537 -8.070 4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.445 -9.783 4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.156 -11.349 4.235 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.429 -10.092 3.883 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.396 -11.523 3.810 1.00 0.00 H new ATOM 193 N PRO A 12 -6.030 -3.437 3.181 1.00 0.00 N ATOM 194 CA PRO A 12 -6.502 -2.200 2.563 1.00 0.00 C ATOM 195 C PRO A 12 -5.425 -1.119 2.583 1.00 0.00 C ATOM 196 O PRO A 12 -4.363 -1.314 3.169 1.00 0.00 O ATOM 197 CB PRO A 12 -7.695 -1.796 3.431 1.00 0.00 C ATOM 198 CG PRO A 12 -7.435 -2.422 4.759 1.00 0.00 C ATOM 199 CD PRO A 12 -6.657 -3.682 4.492 1.00 0.00 C ATOM 0 HA PRO A 12 -6.762 -2.332 1.513 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.774 -0.712 3.514 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.633 -2.152 3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.871 -1.747 5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.370 -2.645 5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.910 -3.862 5.265 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.308 -4.556 4.467 1.00 0.00 H new ATOM 207 N ILE A 13 -5.702 0.017 1.957 1.00 0.00 N ATOM 208 CA ILE A 13 -4.733 1.111 1.906 1.00 0.00 C ATOM 209 C ILE A 13 -4.385 1.596 3.307 1.00 0.00 C ATOM 210 O ILE A 13 -3.226 1.861 3.617 1.00 0.00 O ATOM 211 CB ILE A 13 -5.245 2.286 1.030 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.057 3.305 1.840 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.095 1.740 -0.103 1.00 0.00 C ATOM 214 CD1 ILE A 13 -6.389 4.568 1.072 1.00 0.00 C ATOM 0 H ILE A 13 -6.583 0.208 1.479 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.826 0.723 1.442 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.373 2.805 0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.984 2.837 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.497 3.572 2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.455 2.565 -0.718 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.496 1.065 -0.715 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.946 1.197 0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.964 5.241 1.709 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.466 5.060 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.976 4.314 0.190 1.00 0.00 H new ATOM 226 N GLY A 14 -5.390 1.667 4.156 1.00 0.00 N ATOM 227 CA GLY A 14 -5.179 2.108 5.520 1.00 0.00 C ATOM 228 C GLY A 14 -4.717 0.982 6.422 1.00 0.00 C ATOM 229 O GLY A 14 -5.256 0.793 7.511 1.00 0.00 O ATOM 0 H GLY A 14 -6.355 1.427 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.438 2.907 5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.106 2.528 5.912 1.00 0.00 H new ATOM 233 N ALA A 15 -3.723 0.225 5.971 1.00 0.00 N ATOM 234 CA ALA A 15 -3.210 -0.887 6.762 1.00 0.00 C ATOM 235 C ALA A 15 -1.695 -1.008 6.676 1.00 0.00 C ATOM 236 O ALA A 15 -1.029 -0.249 5.967 1.00 0.00 O ATOM 237 CB ALA A 15 -3.851 -2.191 6.321 1.00 0.00 C ATOM 0 H ALA A 15 -3.261 0.359 5.072 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.468 -0.682 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.457 -3.011 6.921 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.931 -2.129 6.455 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.625 -2.370 5.270 1.00 0.00 H new ATOM 243 N SER A 16 -1.164 -1.974 7.417 1.00 0.00 N ATOM 244 CA SER A 16 0.263 -2.234 7.441 1.00 0.00 C ATOM 245 C SER A 16 0.624 -3.243 6.358 1.00 0.00 C ATOM 246 O SER A 16 -0.261 -3.838 5.744 1.00 0.00 O ATOM 247 CB SER A 16 0.674 -2.747 8.819 1.00 0.00 C ATOM 248 OG SER A 16 0.090 -1.953 9.838 1.00 0.00 O ATOM 0 H SER A 16 -1.711 -2.594 8.014 1.00 0.00 H new ATOM 0 HA SER A 16 0.803 -1.308 7.243 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.363 -3.785 8.935 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.760 -2.728 8.912 1.00 0.00 H new ATOM 0 HG SER A 16 0.361 -2.295 10.715 1.00 0.00 H new ATOM 254 N CYS A 17 1.912 -3.455 6.140 1.00 0.00 N ATOM 255 CA CYS A 17 2.347 -4.366 5.098 1.00 0.00 C ATOM 256 C CYS A 17 3.513 -5.248 5.544 1.00 0.00 C ATOM 257 O CYS A 17 4.193 -4.972 6.537 1.00 0.00 O ATOM 258 CB CYS A 17 2.752 -3.545 3.874 1.00 0.00 C ATOM 259 SG CYS A 17 3.365 -4.503 2.460 1.00 0.00 S ATOM 0 H CYS A 17 2.666 -3.013 6.665 1.00 0.00 H new ATOM 0 HA CYS A 17 1.519 -5.034 4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.891 -2.961 3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.524 -2.836 4.173 1.00 0.00 H new ATOM 264 N ARG A 18 3.700 -6.321 4.795 1.00 0.00 N ATOM 265 CA ARG A 18 4.774 -7.290 5.018 1.00 0.00 C ATOM 266 C ARG A 18 5.404 -7.682 3.673 1.00 0.00 C ATOM 267 O ARG A 18 6.563 -8.086 3.602 1.00 0.00 O ATOM 268 CB ARG A 18 4.229 -8.537 5.726 1.00 0.00 C ATOM 269 CG ARG A 18 5.280 -9.612 5.963 1.00 0.00 C ATOM 270 CD ARG A 18 4.661 -11.002 6.038 1.00 0.00 C ATOM 271 NE ARG A 18 3.837 -11.311 4.866 1.00 0.00 N ATOM 272 CZ ARG A 18 4.317 -11.690 3.679 1.00 0.00 C ATOM 273 NH1 ARG A 18 5.628 -11.758 3.466 1.00 0.00 N ATOM 274 NH2 ARG A 18 3.472 -11.982 2.700 1.00 0.00 N ATOM 0 H ARG A 18 3.104 -6.553 4.001 1.00 0.00 H new ATOM 0 HA ARG A 18 5.535 -6.835 5.653 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.800 -8.242 6.684 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.419 -8.958 5.130 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.016 -9.585 5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.813 -9.401 6.890 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.453 -11.745 6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.050 -11.077 6.938 1.00 0.00 H new ATOM 0 HE ARG A 18 2.825 -11.231 4.964 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.279 -11.519 4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.982 -12.049 2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.466 -11.916 2.858 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.827 -12.273 1.789 1.00 0.00 H new ATOM 288 N ASP A 19 4.607 -7.549 2.622 1.00 0.00 N ATOM 289 CA ASP A 19 4.991 -7.856 1.250 1.00 0.00 C ATOM 290 C ASP A 19 4.046 -7.063 0.371 1.00 0.00 C ATOM 291 O ASP A 19 2.919 -6.823 0.791 1.00 0.00 O ATOM 292 CB ASP A 19 4.839 -9.358 0.970 1.00 0.00 C ATOM 293 CG ASP A 19 5.249 -9.761 -0.438 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.493 -9.471 -1.394 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.307 -10.397 -0.582 1.00 0.00 O ATOM 0 H ASP A 19 3.647 -7.215 2.702 1.00 0.00 H new ATOM 0 HA ASP A 19 6.033 -7.598 1.061 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.441 -9.915 1.688 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.800 -9.646 1.133 1.00 0.00 H new ATOM 300 N ASP A 20 4.463 -6.642 -0.813 1.00 0.00 N ATOM 301 CA ASP A 20 3.571 -5.857 -1.667 1.00 0.00 C ATOM 302 C ASP A 20 2.237 -6.574 -1.851 1.00 0.00 C ATOM 303 O ASP A 20 1.171 -5.962 -1.762 1.00 0.00 O ATOM 304 CB ASP A 20 4.163 -5.599 -3.050 1.00 0.00 C ATOM 305 CG ASP A 20 5.636 -5.263 -3.046 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.990 -4.161 -2.586 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.433 -6.095 -3.533 1.00 0.00 O ATOM 0 H ASP A 20 5.389 -6.822 -1.202 1.00 0.00 H new ATOM 0 HA ASP A 20 3.431 -4.902 -1.161 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.006 -6.482 -3.669 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.617 -4.780 -3.518 1.00 0.00 H new ATOM 312 N SER A 21 2.316 -7.887 -2.054 1.00 0.00 N ATOM 313 CA SER A 21 1.140 -8.725 -2.277 1.00 0.00 C ATOM 314 C SER A 21 0.192 -8.724 -1.077 1.00 0.00 C ATOM 315 O SER A 21 -0.964 -9.126 -1.195 1.00 0.00 O ATOM 316 CB SER A 21 1.580 -10.153 -2.599 1.00 0.00 C ATOM 317 OG SER A 21 2.843 -10.156 -3.248 1.00 0.00 O ATOM 0 H SER A 21 3.197 -8.400 -2.069 1.00 0.00 H new ATOM 0 HA SER A 21 0.591 -8.307 -3.121 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.636 -10.737 -1.680 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.837 -10.632 -3.236 1.00 0.00 H new ATOM 0 HG SER A 21 3.552 -10.285 -2.584 1.00 0.00 H new ATOM 323 N GLU A 22 0.687 -8.284 0.074 1.00 0.00 N ATOM 324 CA GLU A 22 -0.132 -8.215 1.275 1.00 0.00 C ATOM 325 C GLU A 22 -1.170 -7.118 1.117 1.00 0.00 C ATOM 326 O GLU A 22 -2.304 -7.245 1.576 1.00 0.00 O ATOM 327 CB GLU A 22 0.731 -7.924 2.504 1.00 0.00 C ATOM 328 CG GLU A 22 1.618 -9.081 2.923 1.00 0.00 C ATOM 329 CD GLU A 22 0.934 -10.008 3.901 1.00 0.00 C ATOM 330 OE1 GLU A 22 0.173 -9.513 4.755 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.166 -11.232 3.823 1.00 0.00 O ATOM 0 H GLU A 22 1.650 -7.971 0.199 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.625 -9.177 1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.357 -7.056 2.298 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.081 -7.658 3.337 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.916 -9.645 2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.530 -8.691 3.374 1.00 0.00 H new ATOM 338 N CYS A 23 -0.776 -6.051 0.437 1.00 0.00 N ATOM 339 CA CYS A 23 -1.658 -4.922 0.223 1.00 0.00 C ATOM 340 C CYS A 23 -2.501 -5.140 -1.026 1.00 0.00 C ATOM 341 O CYS A 23 -2.054 -5.765 -1.987 1.00 0.00 O ATOM 342 CB CYS A 23 -0.851 -3.628 0.104 1.00 0.00 C ATOM 343 SG CYS A 23 0.100 -3.206 1.600 1.00 0.00 S ATOM 0 H CYS A 23 0.151 -5.947 0.025 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.324 -4.834 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.164 -3.717 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.531 -2.808 -0.125 1.00 0.00 H new ATOM 348 N ILE A 24 -3.717 -4.618 -0.992 1.00 0.00 N ATOM 349 CA ILE A 24 -4.660 -4.736 -2.098 1.00 0.00 C ATOM 350 C ILE A 24 -4.068 -4.216 -3.411 1.00 0.00 C ATOM 351 O ILE A 24 -4.301 -4.780 -4.478 1.00 0.00 O ATOM 352 CB ILE A 24 -5.963 -3.971 -1.768 1.00 0.00 C ATOM 353 CG1 ILE A 24 -6.981 -4.111 -2.900 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.676 -2.501 -1.475 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.261 -3.349 -2.648 1.00 0.00 C ATOM 0 H ILE A 24 -4.081 -4.098 -0.194 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.881 -5.795 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.393 -4.415 -0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.533 -3.758 -3.829 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.216 -5.166 -3.040 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.609 -1.987 -1.246 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.001 -2.425 -0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.212 -2.040 -2.347 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.940 -3.490 -3.489 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.731 -3.718 -1.736 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.037 -2.288 -2.537 1.00 0.00 H new ATOM 367 N THR A 25 -3.295 -3.148 -3.314 1.00 0.00 N ATOM 368 CA THR A 25 -2.665 -2.536 -4.478 1.00 0.00 C ATOM 369 C THR A 25 -1.406 -3.286 -4.926 1.00 0.00 C ATOM 370 O THR A 25 -0.793 -2.930 -5.932 1.00 0.00 O ATOM 371 CB THR A 25 -2.300 -1.074 -4.174 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.181 -0.889 -2.754 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.354 -0.125 -4.726 1.00 0.00 C ATOM 0 H THR A 25 -3.085 -2.680 -2.432 1.00 0.00 H new ATOM 0 HA THR A 25 -3.389 -2.584 -5.291 1.00 0.00 H new ATOM 0 HB THR A 25 -1.348 -0.851 -4.655 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.947 0.043 -2.564 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.073 0.903 -4.498 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.426 -0.250 -5.806 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.319 -0.347 -4.269 1.00 0.00 H new ATOM 381 N ARG A 26 -1.037 -4.328 -4.175 1.00 0.00 N ATOM 382 CA ARG A 26 0.150 -5.136 -4.463 1.00 0.00 C ATOM 383 C ARG A 26 1.390 -4.241 -4.521 1.00 0.00 C ATOM 384 O ARG A 26 2.232 -4.362 -5.410 1.00 0.00 O ATOM 385 CB ARG A 26 -0.031 -5.928 -5.769 1.00 0.00 C ATOM 386 CG ARG A 26 0.662 -7.290 -5.769 1.00 0.00 C ATOM 387 CD ARG A 26 2.091 -7.219 -6.286 1.00 0.00 C ATOM 388 NE ARG A 26 2.986 -8.106 -5.537 1.00 0.00 N ATOM 389 CZ ARG A 26 4.270 -7.838 -5.299 1.00 0.00 C ATOM 390 NH1 ARG A 26 4.845 -6.770 -5.842 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.982 -8.643 -4.518 1.00 0.00 N ATOM 0 H ARG A 26 -1.553 -4.634 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 26 0.287 -5.860 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.096 -6.073 -5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.355 -5.335 -6.598 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.666 -7.692 -4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.091 -7.984 -6.385 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.110 -7.491 -7.341 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.453 -6.193 -6.215 1.00 0.00 H new ATOM 0 HE ARG A 26 2.604 -8.980 -5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.303 -6.150 -6.444 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.828 -6.570 -5.656 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.546 -9.466 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.964 -8.439 -4.335 1.00 0.00 H new ATOM 405 N LEU A 27 1.483 -3.341 -3.549 1.00 0.00 N ATOM 406 CA LEU A 27 2.596 -2.409 -3.449 1.00 0.00 C ATOM 407 C LEU A 27 2.889 -2.112 -1.983 1.00 0.00 C ATOM 408 O LEU A 27 2.072 -1.501 -1.290 1.00 0.00 O ATOM 409 CB LEU A 27 2.269 -1.112 -4.200 1.00 0.00 C ATOM 410 CG LEU A 27 3.354 -0.032 -4.152 1.00 0.00 C ATOM 411 CD1 LEU A 27 4.598 -0.486 -4.900 1.00 0.00 C ATOM 412 CD2 LEU A 27 2.825 1.274 -4.730 1.00 0.00 C ATOM 0 H LEU A 27 0.788 -3.238 -2.809 1.00 0.00 H new ATOM 0 HA LEU A 27 3.479 -2.858 -3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.070 -1.357 -5.243 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.349 -0.697 -3.789 1.00 0.00 H new ATOM 0 HG LEU A 27 3.628 0.137 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.356 0.296 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.986 -1.396 -4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.344 -0.684 -5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.607 2.033 -4.690 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.524 1.118 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.965 1.607 -4.149 1.00 0.00 H new ATOM 424 N CYS A 28 4.043 -2.557 -1.508 1.00 0.00 N ATOM 425 CA CYS A 28 4.430 -2.343 -0.126 1.00 0.00 C ATOM 426 C CYS A 28 5.157 -1.011 0.022 1.00 0.00 C ATOM 427 O CYS A 28 6.337 -0.879 -0.303 1.00 0.00 O ATOM 428 CB CYS A 28 5.301 -3.501 0.362 1.00 0.00 C ATOM 429 SG CYS A 28 5.235 -3.772 2.163 1.00 0.00 S ATOM 0 H CYS A 28 4.728 -3.070 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 28 3.532 -2.307 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.989 -4.415 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.334 -3.312 0.071 1.00 0.00 H new ATOM 434 N ARG A 29 4.437 -0.022 0.523 1.00 0.00 N ATOM 435 CA ARG A 29 4.972 1.314 0.701 1.00 0.00 C ATOM 436 C ARG A 29 5.583 1.489 2.089 1.00 0.00 C ATOM 437 O ARG A 29 4.874 1.779 3.051 1.00 0.00 O ATOM 438 CB ARG A 29 3.856 2.338 0.494 1.00 0.00 C ATOM 439 CG ARG A 29 4.349 3.767 0.371 1.00 0.00 C ATOM 440 CD ARG A 29 5.052 3.991 -0.954 1.00 0.00 C ATOM 441 NE ARG A 29 5.584 5.344 -1.065 1.00 0.00 N ATOM 442 CZ ARG A 29 6.880 5.634 -1.046 1.00 0.00 C ATOM 443 NH1 ARG A 29 7.772 4.659 -0.946 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.278 6.894 -1.147 1.00 0.00 N ATOM 0 H ARG A 29 3.466 -0.124 0.817 1.00 0.00 H new ATOM 0 HA ARG A 29 5.761 1.469 -0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.299 2.077 -0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.159 2.275 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.507 4.454 0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.032 3.991 1.191 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.864 3.272 -1.060 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.354 3.807 -1.771 1.00 0.00 H new ATOM 0 HE ARG A 29 4.922 6.113 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.463 3.689 -0.884 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.768 4.879 -0.931 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.589 7.641 -1.239 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.273 7.117 -1.132 1.00 0.00 H new ATOM 458 N LYS A 30 6.898 1.292 2.182 1.00 0.00 N ATOM 459 CA LYS A 30 7.629 1.446 3.445 1.00 0.00 C ATOM 460 C LYS A 30 7.015 0.577 4.539 1.00 0.00 C ATOM 461 O LYS A 30 6.801 1.030 5.664 1.00 0.00 O ATOM 462 CB LYS A 30 7.651 2.916 3.886 1.00 0.00 C ATOM 463 CG LYS A 30 8.232 3.866 2.848 1.00 0.00 C ATOM 464 CD LYS A 30 9.754 3.813 2.813 1.00 0.00 C ATOM 465 CE LYS A 30 10.342 5.107 2.266 1.00 0.00 C ATOM 466 NZ LYS A 30 11.735 4.929 1.769 1.00 0.00 N ATOM 0 H LYS A 30 7.485 1.023 1.392 1.00 0.00 H new ATOM 0 HA LYS A 30 8.655 1.118 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.634 3.229 4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.231 3.000 4.805 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.838 3.612 1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.910 4.884 3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.137 3.634 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.076 2.975 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.713 5.475 1.455 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.332 5.867 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.093 5.836 1.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.342 4.603 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.744 4.223 1.005 1.00 0.00 H new ATOM 480 N ARG A 31 6.715 -0.666 4.174 1.00 0.00 N ATOM 481 CA ARG A 31 6.128 -1.651 5.087 1.00 0.00 C ATOM 482 C ARG A 31 4.682 -1.291 5.446 1.00 0.00 C ATOM 483 O ARG A 31 4.143 -1.751 6.456 1.00 0.00 O ATOM 484 CB ARG A 31 6.976 -1.804 6.356 1.00 0.00 C ATOM 485 CG ARG A 31 6.762 -3.129 7.068 1.00 0.00 C ATOM 486 CD ARG A 31 7.271 -3.086 8.497 1.00 0.00 C ATOM 487 NE ARG A 31 6.771 -4.214 9.282 1.00 0.00 N ATOM 488 CZ ARG A 31 7.180 -4.506 10.518 1.00 0.00 C ATOM 489 NH1 ARG A 31 8.100 -3.751 11.112 1.00 0.00 N ATOM 490 NH2 ARG A 31 6.667 -5.551 11.159 1.00 0.00 N ATOM 0 H ARG A 31 6.872 -1.024 3.232 1.00 0.00 H new ATOM 0 HA ARG A 31 6.116 -2.609 4.567 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.030 -1.707 6.094 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.741 -0.990 7.041 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.700 -3.376 7.067 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.274 -3.922 6.523 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.361 -3.098 8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.963 -2.151 8.965 1.00 0.00 H new ATOM 0 HE ARG A 31 6.065 -4.816 8.858 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.494 -2.947 10.623 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.412 -3.976 12.057 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.960 -6.130 10.706 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.980 -5.774 12.104 1.00 0.00 H new ATOM 504 N ARG A 32 4.062 -0.466 4.619 1.00 0.00 N ATOM 505 CA ARG A 32 2.676 -0.064 4.817 1.00 0.00 C ATOM 506 C ARG A 32 1.961 -0.073 3.478 1.00 0.00 C ATOM 507 O ARG A 32 2.603 -0.162 2.436 1.00 0.00 O ATOM 508 CB ARG A 32 2.598 1.334 5.430 1.00 0.00 C ATOM 509 CG ARG A 32 3.058 1.408 6.875 1.00 0.00 C ATOM 510 CD ARG A 32 3.229 2.850 7.324 1.00 0.00 C ATOM 511 NE ARG A 32 2.102 3.690 6.910 1.00 0.00 N ATOM 512 CZ ARG A 32 2.237 4.858 6.278 1.00 0.00 C ATOM 513 NH1 ARG A 32 3.449 5.337 6.015 1.00 0.00 N ATOM 514 NH2 ARG A 32 1.158 5.544 5.912 1.00 0.00 N ATOM 0 H ARG A 32 4.501 -0.057 3.794 1.00 0.00 H new ATOM 0 HA ARG A 32 2.200 -0.766 5.501 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.204 2.015 4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.569 1.688 5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.332 0.908 7.517 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.002 0.875 6.987 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.327 2.883 8.409 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.153 3.252 6.909 1.00 0.00 H new ATOM 0 HE ARG A 32 1.158 3.363 7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.277 4.812 6.296 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.551 6.230 5.532 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.228 5.178 6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.261 6.437 5.429 1.00 0.00 H new ATOM 528 N CYS A 33 0.645 -0.003 3.490 1.00 0.00 N ATOM 529 CA CYS A 33 -0.099 0.013 2.244 1.00 0.00 C ATOM 530 C CYS A 33 -0.308 1.445 1.777 1.00 0.00 C ATOM 531 O CYS A 33 -0.364 2.373 2.586 1.00 0.00 O ATOM 532 CB CYS A 33 -1.434 -0.702 2.386 1.00 0.00 C ATOM 533 SG CYS A 33 -1.289 -2.451 2.877 1.00 0.00 S ATOM 0 H CYS A 33 0.075 0.043 4.334 1.00 0.00 H new ATOM 0 HA CYS A 33 0.485 -0.522 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.039 -0.177 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.968 -0.645 1.438 1.00 0.00 H new