USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 183 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 : X 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0048) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot 180:sc= 0 USER MOD Single : X 31 ASN : amide:sc= -4.86! C(o=-4.9!,f=-16!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0075) USER MOD Single : X 40 ASN : amide:sc= -0.118 K(o=-0.12,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 3.766 -2.968 0.438 1.00 0.00 N ATOM 188 CA CYS X 16 2.325 -3.219 0.356 1.00 0.00 C ATOM 189 C CYS X 16 2.086 -4.633 -0.169 1.00 0.00 C ATOM 190 O CYS X 16 1.476 -5.464 0.504 1.00 0.00 O ATOM 191 CB CYS X 16 1.644 -2.168 -0.537 1.00 0.00 C ATOM 192 SG CYS X 16 -0.141 -2.439 -0.850 1.00 0.00 S ATOM 0 HA CYS X 16 1.885 -3.137 1.350 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.770 -1.188 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.163 -2.139 -1.495 1.00 0.00 H new ATOM 197 N ALA X 17 2.619 -4.920 -1.350 1.00 0.00 N ATOM 198 CA ALA X 17 2.493 -6.247 -1.936 1.00 0.00 C ATOM 199 C ALA X 17 3.630 -7.151 -1.460 1.00 0.00 C ATOM 200 O ALA X 17 4.152 -7.969 -2.214 1.00 0.00 O ATOM 201 CB ALA X 17 2.474 -6.156 -3.455 1.00 0.00 C ATOM 0 H ALA X 17 3.141 -4.253 -1.919 1.00 0.00 H new ATOM 0 HA ALA X 17 1.550 -6.685 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA X 17 2.379 -7.156 -3.878 1.00 0.00 H new ATOM 0 HB2 ALA X 17 1.628 -5.546 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA X 17 3.401 -5.701 -3.804 1.00 0.00 H new ATOM 207 N ALA X 18 3.994 -6.998 -0.195 1.00 0.00 N ATOM 208 CA ALA X 18 5.053 -7.791 0.413 1.00 0.00 C ATOM 209 C ALA X 18 4.651 -8.169 1.827 1.00 0.00 C ATOM 210 O ALA X 18 4.697 -9.338 2.210 1.00 0.00 O ATOM 211 CB ALA X 18 6.366 -7.024 0.417 1.00 0.00 C ATOM 0 H ALA X 18 3.565 -6.323 0.438 1.00 0.00 H new ATOM 0 HA ALA X 18 5.199 -8.698 -0.173 1.00 0.00 H new ATOM 0 HB1 ALA X 18 7.143 -7.635 0.876 1.00 0.00 H new ATOM 0 HB2 ALA X 18 6.650 -6.784 -0.608 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.247 -6.102 0.986 1.00 0.00 H new ATOM 217 N HIS X 19 4.215 -7.167 2.585 1.00 0.00 N ATOM 218 CA HIS X 19 3.756 -7.363 3.954 1.00 0.00 C ATOM 219 C HIS X 19 2.586 -8.337 3.957 1.00 0.00 C ATOM 220 O HIS X 19 2.458 -9.177 4.845 1.00 0.00 O ATOM 221 CB HIS X 19 3.359 -6.008 4.568 1.00 0.00 C ATOM 222 CG HIS X 19 2.574 -6.095 5.842 1.00 0.00 C ATOM 223 ND1 HIS X 19 1.222 -5.829 5.911 1.00 0.00 N ATOM 224 CD2 HIS X 19 2.951 -6.434 7.097 1.00 0.00 C ATOM 225 CE1 HIS X 19 0.805 -5.999 7.149 1.00 0.00 C ATOM 226 NE2 HIS X 19 1.833 -6.366 7.887 1.00 0.00 N ATOM 0 H HIS X 19 4.170 -6.199 2.267 1.00 0.00 H new ATOM 0 HA HIS X 19 4.557 -7.785 4.561 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.265 -5.432 4.756 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.774 -5.452 3.836 1.00 0.00 H new ATOM 0 HD2 HIS X 19 3.946 -6.707 7.416 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -0.207 -5.861 7.499 1.00 0.00 H new ATOM 0 HE2 HIS X 19 1.802 -6.567 8.886 1.00 0.00 H new ATOM 235 N CYS X 20 1.751 -8.221 2.938 1.00 0.00 N ATOM 236 CA CYS X 20 0.599 -9.087 2.787 1.00 0.00 C ATOM 237 C CYS X 20 1.024 -10.531 2.557 1.00 0.00 C ATOM 238 O CYS X 20 0.512 -11.442 3.201 1.00 0.00 O ATOM 239 CB CYS X 20 -0.274 -8.586 1.640 1.00 0.00 C ATOM 240 SG CYS X 20 -1.174 -7.064 2.055 1.00 0.00 S ATOM 0 H CYS X 20 1.853 -7.527 2.197 1.00 0.00 H new ATOM 0 HA CYS X 20 0.019 -9.061 3.710 1.00 0.00 H new ATOM 0 HB2 CYS X 20 0.351 -8.406 0.765 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -0.989 -9.363 1.367 1.00 0.00 H new ATOM 245 N ILE X 21 1.976 -10.736 1.655 1.00 0.00 N ATOM 246 CA ILE X 21 2.472 -12.076 1.363 1.00 0.00 C ATOM 247 C ILE X 21 3.113 -12.684 2.608 1.00 0.00 C ATOM 248 O ILE X 21 2.914 -13.865 2.909 1.00 0.00 O ATOM 249 CB ILE X 21 3.488 -12.065 0.201 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.859 -11.422 -1.040 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.958 -13.481 -0.111 1.00 0.00 C ATOM 252 CD1 ILE X 21 3.797 -11.336 -2.227 1.00 0.00 C ATOM 0 H ILE X 21 2.419 -9.994 1.114 1.00 0.00 H new ATOM 0 HA ILE X 21 1.620 -12.685 1.060 1.00 0.00 H new ATOM 0 HB ILE X 21 4.355 -11.476 0.499 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.977 -11.995 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE X 21 2.518 -10.419 -0.785 1.00 0.00 H new ATOM 0 HG21 ILE X 21 4.674 -13.454 -0.933 1.00 0.00 H new ATOM 0 HG22 ILE X 21 4.434 -13.909 0.771 1.00 0.00 H new ATOM 0 HG23 ILE X 21 3.103 -14.094 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE X 21 3.280 -10.870 -3.066 1.00 0.00 H new ATOM 0 HD12 ILE X 21 4.668 -10.738 -1.960 1.00 0.00 H new ATOM 0 HD13 ILE X 21 4.118 -12.338 -2.510 1.00 0.00 H new ATOM 264 N ALA X 22 3.864 -11.863 3.331 1.00 0.00 N ATOM 265 CA ALA X 22 4.529 -12.296 4.554 1.00 0.00 C ATOM 266 C ALA X 22 3.512 -12.743 5.598 1.00 0.00 C ATOM 267 O ALA X 22 3.714 -13.744 6.286 1.00 0.00 O ATOM 268 CB ALA X 22 5.394 -11.176 5.108 1.00 0.00 C ATOM 0 H ALA X 22 4.029 -10.886 3.089 1.00 0.00 H new ATOM 0 HA ALA X 22 5.166 -13.147 4.312 1.00 0.00 H new ATOM 0 HB1 ALA X 22 5.885 -11.513 6.021 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.148 -10.900 4.371 1.00 0.00 H new ATOM 0 HB3 ALA X 22 4.770 -10.310 5.330 1.00 0.00 H new ATOM 274 N ARG X 23 2.413 -12.003 5.705 1.00 0.00 N ATOM 275 CA ARG X 23 1.359 -12.325 6.663 1.00 0.00 C ATOM 276 C ARG X 23 0.453 -13.445 6.147 1.00 0.00 C ATOM 277 O ARG X 23 -0.637 -13.665 6.674 1.00 0.00 O ATOM 278 CB ARG X 23 0.541 -11.075 6.990 1.00 0.00 C ATOM 279 CG ARG X 23 1.288 -10.088 7.873 1.00 0.00 C ATOM 280 CD ARG X 23 1.521 -10.661 9.262 1.00 0.00 C ATOM 281 NE ARG X 23 2.548 -9.926 9.997 1.00 0.00 N ATOM 282 CZ ARG X 23 2.872 -10.165 11.266 1.00 0.00 C ATOM 283 NH1 ARG X 23 2.206 -11.075 11.968 1.00 0.00 N ATOM 284 NH2 ARG X 23 3.860 -9.485 11.838 1.00 0.00 N ATOM 0 H ARG X 23 2.228 -11.175 5.139 1.00 0.00 H new ATOM 0 HA ARG X 23 1.834 -12.684 7.576 1.00 0.00 H new ATOM 0 HB2 ARG X 23 0.258 -10.580 6.061 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -0.382 -11.372 7.487 1.00 0.00 H new ATOM 0 HG2 ARG X 23 2.245 -9.838 7.415 1.00 0.00 H new ATOM 0 HG3 ARG X 23 0.719 -9.161 7.950 1.00 0.00 H new ATOM 0 HD2 ARG X 23 0.587 -10.638 9.824 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.816 -11.707 9.177 1.00 0.00 H new ATOM 0 HE ARG X 23 3.048 -9.184 9.507 1.00 0.00 H new ATOM 0 HH11 ARG X 23 1.442 -11.594 11.535 1.00 0.00 H new ATOM 0 HH12 ARG X 23 2.458 -11.254 12.940 1.00 0.00 H new ATOM 0 HH21 ARG X 23 4.370 -8.780 11.305 1.00 0.00 H new ATOM 0 HH22 ARG X 23 4.109 -9.668 12.810 1.00 0.00 H new ATOM 298 N ARG X 24 0.937 -14.161 5.135 1.00 0.00 N ATOM 299 CA ARG X 24 0.227 -15.289 4.533 1.00 0.00 C ATOM 300 C ARG X 24 -1.024 -14.874 3.762 1.00 0.00 C ATOM 301 O ARG X 24 -2.085 -15.479 3.910 1.00 0.00 O ATOM 302 CB ARG X 24 -0.121 -16.348 5.580 1.00 0.00 C ATOM 303 CG ARG X 24 1.090 -17.100 6.104 1.00 0.00 C ATOM 304 CD ARG X 24 0.684 -18.352 6.864 1.00 0.00 C ATOM 305 NE ARG X 24 -0.235 -19.196 6.093 1.00 0.00 N ATOM 306 CZ ARG X 24 0.063 -19.791 4.932 1.00 0.00 C ATOM 307 NH1 ARG X 24 1.278 -19.677 4.401 1.00 0.00 N ATOM 308 NH2 ARG X 24 -0.857 -20.504 4.304 1.00 0.00 N ATOM 0 H ARG X 24 1.843 -13.973 4.705 1.00 0.00 H new ATOM 0 HA ARG X 24 0.916 -15.720 3.807 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -0.631 -15.868 6.415 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -0.822 -17.061 5.146 1.00 0.00 H new ATOM 0 HG2 ARG X 24 1.738 -17.373 5.271 1.00 0.00 H new ATOM 0 HG3 ARG X 24 1.669 -16.448 6.758 1.00 0.00 H new ATOM 0 HD2 ARG X 24 1.575 -18.926 7.117 1.00 0.00 H new ATOM 0 HD3 ARG X 24 0.211 -18.067 7.804 1.00 0.00 H new ATOM 0 HE ARG X 24 -1.172 -19.340 6.470 1.00 0.00 H new ATOM 0 HH11 ARG X 24 1.995 -19.131 4.880 1.00 0.00 H new ATOM 0 HH12 ARG X 24 1.493 -20.135 3.515 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -1.790 -20.599 4.705 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -0.633 -20.959 3.419 1.00 0.00 H new ATOM 322 N TYR X 25 -0.885 -13.874 2.907 1.00 0.00 N ATOM 323 CA TYR X 25 -1.985 -13.414 2.068 1.00 0.00 C ATOM 324 C TYR X 25 -1.541 -13.466 0.614 1.00 0.00 C ATOM 325 O TYR X 25 -0.347 -13.347 0.327 1.00 0.00 O ATOM 326 CB TYR X 25 -2.433 -11.990 2.414 1.00 0.00 C ATOM 327 CG TYR X 25 -3.080 -11.838 3.773 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.314 -11.686 4.918 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.463 -11.819 3.904 1.00 0.00 C ATOM 330 CE1 TYR X 25 -2.904 -11.525 6.155 1.00 0.00 C ATOM 331 CE2 TYR X 25 -5.061 -11.653 5.137 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.276 -11.510 6.260 1.00 0.00 C ATOM 333 OH TYR X 25 -4.866 -11.339 7.492 1.00 0.00 O ATOM 0 H TYR X 25 -0.014 -13.360 2.774 1.00 0.00 H new ATOM 0 HA TYR X 25 -2.838 -14.070 2.243 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.567 -11.330 2.364 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -3.136 -11.651 1.653 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.237 -11.694 4.841 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -5.081 -11.936 3.026 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -2.291 -11.411 7.037 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -6.138 -11.635 5.221 1.00 0.00 H new ATOM 0 HH TYR X 25 -5.841 -11.351 7.392 1.00 0.00 H new ATOM 343 N ARG X 26 -2.486 -13.652 -0.295 1.00 0.00 N ATOM 344 CA ARG X 26 -2.168 -13.721 -1.717 1.00 0.00 C ATOM 345 C ARG X 26 -1.735 -12.355 -2.236 1.00 0.00 C ATOM 346 O ARG X 26 -0.816 -12.252 -3.051 1.00 0.00 O ATOM 347 CB ARG X 26 -3.363 -14.245 -2.514 1.00 0.00 C ATOM 348 CG ARG X 26 -3.704 -15.693 -2.204 1.00 0.00 C ATOM 349 CD ARG X 26 -4.895 -16.177 -3.013 1.00 0.00 C ATOM 350 NE ARG X 26 -4.596 -16.289 -4.440 1.00 0.00 N ATOM 351 CZ ARG X 26 -5.500 -16.628 -5.358 1.00 0.00 C ATOM 352 NH1 ARG X 26 -6.767 -16.808 -5.012 1.00 0.00 N ATOM 353 NH2 ARG X 26 -5.140 -16.772 -6.626 1.00 0.00 N ATOM 0 H ARG X 26 -3.477 -13.758 -0.077 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.339 -14.417 -1.848 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -4.232 -13.621 -2.304 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -3.151 -14.149 -3.579 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -2.840 -16.323 -2.416 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -3.921 -15.796 -1.141 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -5.216 -17.148 -2.635 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -5.729 -15.489 -2.873 1.00 0.00 H new ATOM 0 HE ARG X 26 -3.643 -16.097 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -7.052 -16.687 -4.040 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -7.456 -17.067 -5.718 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -4.169 -16.623 -6.901 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -5.834 -17.032 -7.327 1.00 0.00 H new ATOM 367 N GLY X 27 -2.392 -11.309 -1.755 1.00 0.00 N ATOM 368 CA GLY X 27 -2.053 -9.966 -2.175 1.00 0.00 C ATOM 369 C GLY X 27 -2.608 -8.916 -1.235 1.00 0.00 C ATOM 370 O GLY X 27 -2.844 -9.195 -0.060 1.00 0.00 O ATOM 0 H GLY X 27 -3.155 -11.368 -1.080 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.969 -9.867 -2.229 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -2.439 -9.793 -3.179 1.00 0.00 H new ATOM 374 N GLY X 28 -2.817 -7.716 -1.752 1.00 0.00 N ATOM 375 CA GLY X 28 -3.344 -6.627 -0.953 1.00 0.00 C ATOM 376 C GLY X 28 -3.764 -5.459 -1.821 1.00 0.00 C ATOM 377 O GLY X 28 -3.120 -5.176 -2.832 1.00 0.00 O ATOM 0 H GLY X 28 -2.628 -7.473 -2.725 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.198 -6.978 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.589 -6.299 -0.239 1.00 0.00 H new ATOM 381 N TYR X 29 -4.843 -4.791 -1.449 1.00 0.00 N ATOM 382 CA TYR X 29 -5.334 -3.663 -2.227 1.00 0.00 C ATOM 383 C TYR X 29 -5.275 -2.371 -1.424 1.00 0.00 C ATOM 384 O TYR X 29 -5.561 -2.352 -0.226 1.00 0.00 O ATOM 385 CB TYR X 29 -6.768 -3.925 -2.720 1.00 0.00 C ATOM 386 CG TYR X 29 -7.830 -3.920 -1.634 1.00 0.00 C ATOM 387 CD1 TYR X 29 -8.480 -2.744 -1.272 1.00 0.00 C ATOM 388 CD2 TYR X 29 -8.197 -5.092 -0.989 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.457 -2.740 -0.294 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.175 -5.096 -0.012 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.801 -3.917 0.331 1.00 0.00 C ATOM 392 OH TYR X 29 -10.775 -3.918 1.306 1.00 0.00 O ATOM 0 H TYR X 29 -5.394 -5.007 -0.618 1.00 0.00 H new ATOM 0 HA TYR X 29 -4.684 -3.550 -3.095 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -7.025 -3.169 -3.462 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.792 -4.890 -3.226 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -8.217 -1.819 -1.763 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.710 -6.018 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.948 -1.817 -0.022 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.447 -6.018 0.480 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.898 -4.829 1.645 1.00 0.00 H new ATOM 402 N CYS X 30 -4.917 -1.287 -2.089 1.00 0.00 N ATOM 403 CA CYS X 30 -4.843 0.007 -1.439 1.00 0.00 C ATOM 404 C CYS X 30 -6.247 0.566 -1.244 1.00 0.00 C ATOM 405 O CYS X 30 -6.889 1.005 -2.197 1.00 0.00 O ATOM 406 CB CYS X 30 -4.005 0.978 -2.269 1.00 0.00 C ATOM 407 SG CYS X 30 -2.288 0.440 -2.558 1.00 0.00 S ATOM 0 H CYS X 30 -4.673 -1.278 -3.079 1.00 0.00 H new ATOM 0 HA CYS X 30 -4.366 -0.117 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.493 1.127 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -3.989 1.945 -1.767 1.00 0.00 H new ATOM 0 HG CYS X 30 -1.668 1.332 -3.272 1.00 0.00 H new ATOM 412 N ASN X 31 -6.721 0.537 -0.008 1.00 0.00 N ATOM 413 CA ASN X 31 -8.055 1.031 0.326 1.00 0.00 C ATOM 414 C ASN X 31 -8.042 2.537 0.569 1.00 0.00 C ATOM 415 O ASN X 31 -8.724 3.046 1.457 1.00 0.00 O ATOM 416 CB ASN X 31 -8.602 0.291 1.548 1.00 0.00 C ATOM 417 CG ASN X 31 -7.728 0.444 2.778 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.498 0.404 2.690 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.356 0.585 3.933 1.00 0.00 N ATOM 0 H ASN X 31 -6.199 0.174 0.789 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.711 0.839 -0.523 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.602 0.662 1.772 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.701 -0.768 1.310 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -7.821 0.666 4.798 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.375 0.613 3.959 1.00 0.00 H new ATOM 426 N SER X 32 -7.264 3.229 -0.257 1.00 0.00 N ATOM 427 CA SER X 32 -7.113 4.684 -0.228 1.00 0.00 C ATOM 428 C SER X 32 -6.449 5.228 1.044 1.00 0.00 C ATOM 429 O SER X 32 -5.601 6.116 0.961 1.00 0.00 O ATOM 430 CB SER X 32 -8.461 5.371 -0.468 1.00 0.00 C ATOM 431 OG SER X 32 -9.020 4.977 -1.712 1.00 0.00 O ATOM 0 H SER X 32 -6.705 2.784 -0.985 1.00 0.00 H new ATOM 0 HA SER X 32 -6.427 4.923 -1.041 1.00 0.00 H new ATOM 0 HB2 SER X 32 -9.149 5.121 0.339 1.00 0.00 H new ATOM 0 HB3 SER X 32 -8.330 6.453 -0.451 1.00 0.00 H new ATOM 0 HG SER X 32 -9.881 5.428 -1.841 1.00 0.00 H new ATOM 437 N LYS X 33 -6.821 4.719 2.206 1.00 0.00 N ATOM 438 CA LYS X 33 -6.240 5.188 3.463 1.00 0.00 C ATOM 439 C LYS X 33 -4.831 4.630 3.678 1.00 0.00 C ATOM 440 O LYS X 33 -4.358 4.544 4.812 1.00 0.00 O ATOM 441 CB LYS X 33 -7.144 4.808 4.638 1.00 0.00 C ATOM 442 CG LYS X 33 -8.400 5.660 4.742 1.00 0.00 C ATOM 443 CD LYS X 33 -9.268 5.233 5.915 1.00 0.00 C ATOM 444 CE LYS X 33 -10.124 4.024 5.576 1.00 0.00 C ATOM 445 NZ LYS X 33 -11.299 4.391 4.742 1.00 0.00 N ATOM 0 H LYS X 33 -7.520 3.983 2.311 1.00 0.00 H new ATOM 0 HA LYS X 33 -6.161 6.274 3.407 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -7.432 3.761 4.540 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -6.577 4.897 5.565 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -8.122 6.708 4.856 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -8.972 5.581 3.817 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -8.634 5.000 6.770 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -9.911 6.062 6.211 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -9.519 3.288 5.046 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -10.466 3.552 6.497 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -11.884 3.547 4.576 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -11.863 5.112 5.235 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -10.973 4.771 3.831 1.00 0.00 H new ATOM 459 N ALA X 34 -4.172 4.269 2.575 1.00 0.00 N ATOM 460 CA ALA X 34 -2.810 3.728 2.588 1.00 0.00 C ATOM 461 C ALA X 34 -2.670 2.558 3.554 1.00 0.00 C ATOM 462 O ALA X 34 -1.589 2.301 4.084 1.00 0.00 O ATOM 463 CB ALA X 34 -1.807 4.819 2.929 1.00 0.00 C ATOM 0 H ALA X 34 -4.571 4.344 1.639 1.00 0.00 H new ATOM 0 HA ALA X 34 -2.600 3.352 1.587 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -0.801 4.400 2.934 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -1.865 5.613 2.184 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -2.035 5.228 3.913 1.00 0.00 H new ATOM 469 N VAL X 35 -3.765 1.849 3.782 1.00 0.00 N ATOM 470 CA VAL X 35 -3.749 0.715 4.681 1.00 0.00 C ATOM 471 C VAL X 35 -3.241 -0.517 3.954 1.00 0.00 C ATOM 472 O VAL X 35 -2.590 -1.373 4.556 1.00 0.00 O ATOM 473 CB VAL X 35 -5.142 0.428 5.282 1.00 0.00 C ATOM 474 CG1 VAL X 35 -5.082 -0.713 6.289 1.00 0.00 C ATOM 475 CG2 VAL X 35 -5.711 1.679 5.928 1.00 0.00 C ATOM 0 H VAL X 35 -4.672 2.041 3.356 1.00 0.00 H new ATOM 0 HA VAL X 35 -3.079 0.963 5.504 1.00 0.00 H new ATOM 0 HB VAL X 35 -5.802 0.125 4.470 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -6.077 -0.892 6.695 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -4.724 -1.616 5.795 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -4.402 -0.448 7.099 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -6.693 1.458 6.346 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -5.045 2.013 6.723 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -5.804 2.465 5.179 1.00 0.00 H new ATOM 485 N CYS X 36 -3.540 -0.600 2.651 1.00 0.00 N ATOM 486 CA CYS X 36 -3.106 -1.746 1.847 1.00 0.00 C ATOM 487 C CYS X 36 -3.680 -3.031 2.450 1.00 0.00 C ATOM 488 O CYS X 36 -2.946 -3.920 2.883 1.00 0.00 O ATOM 489 CB CYS X 36 -1.566 -1.796 1.775 1.00 0.00 C ATOM 490 SG CYS X 36 -0.875 -3.226 0.874 1.00 0.00 S ATOM 0 H CYS X 36 -4.073 0.103 2.138 1.00 0.00 H new ATOM 0 HA CYS X 36 -3.479 -1.644 0.828 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -1.211 -0.882 1.300 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.171 -1.802 2.791 1.00 0.00 H new ATOM 495 N VAL X 37 -5.009 -3.095 2.501 1.00 0.00 N ATOM 496 CA VAL X 37 -5.709 -4.242 3.070 1.00 0.00 C ATOM 497 C VAL X 37 -5.347 -5.521 2.329 1.00 0.00 C ATOM 498 O VAL X 37 -5.577 -5.648 1.125 1.00 0.00 O ATOM 499 CB VAL X 37 -7.239 -4.042 3.038 1.00 0.00 C ATOM 500 CG1 VAL X 37 -7.949 -5.168 3.770 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.612 -2.707 3.649 1.00 0.00 C ATOM 0 H VAL X 37 -5.625 -2.360 2.152 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.392 -4.329 4.109 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.558 -4.054 1.996 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -9.026 -5.004 3.733 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.710 -6.119 3.294 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.621 -5.190 4.809 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.694 -2.582 3.618 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.272 -2.673 4.684 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.138 -1.904 3.085 1.00 0.00 H new ATOM 511 N CYS X 38 -4.761 -6.448 3.063 1.00 0.00 N ATOM 512 CA CYS X 38 -4.327 -7.718 2.515 1.00 0.00 C ATOM 513 C CYS X 38 -5.500 -8.611 2.125 1.00 0.00 C ATOM 514 O CYS X 38 -6.518 -8.667 2.818 1.00 0.00 O ATOM 515 CB CYS X 38 -3.429 -8.416 3.528 1.00 0.00 C ATOM 516 SG CYS X 38 -1.913 -7.481 3.900 1.00 0.00 S ATOM 0 H CYS X 38 -4.572 -6.340 4.060 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.770 -7.523 1.599 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -3.987 -8.574 4.451 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.157 -9.400 3.147 1.00 0.00 H new ATOM 521 N ARG X 39 -5.342 -9.303 1.008 1.00 0.00 N ATOM 522 CA ARG X 39 -6.364 -10.200 0.497 1.00 0.00 C ATOM 523 C ARG X 39 -5.885 -11.645 0.543 1.00 0.00 C ATOM 524 O ARG X 39 -4.835 -11.983 -0.011 1.00 0.00 O ATOM 525 CB ARG X 39 -6.721 -9.833 -0.942 1.00 0.00 C ATOM 526 CG ARG X 39 -7.420 -8.492 -1.083 1.00 0.00 C ATOM 527 CD ARG X 39 -7.675 -8.153 -2.544 1.00 0.00 C ATOM 528 NE ARG X 39 -8.363 -9.235 -3.251 1.00 0.00 N ATOM 529 CZ ARG X 39 -9.624 -9.607 -3.029 1.00 0.00 C ATOM 530 NH1 ARG X 39 -10.387 -8.939 -2.169 1.00 0.00 N ATOM 531 NH2 ARG X 39 -10.122 -10.647 -3.680 1.00 0.00 N ATOM 0 H ARG X 39 -4.502 -9.258 0.431 1.00 0.00 H new ATOM 0 HA ARG X 39 -7.247 -10.098 1.128 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -5.809 -9.820 -1.540 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -7.363 -10.611 -1.356 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -8.366 -8.514 -0.542 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -6.810 -7.712 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -8.273 -7.244 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -6.726 -7.944 -3.038 1.00 0.00 H new ATOM 0 HE ARG X 39 -7.839 -9.741 -3.965 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -10.009 -8.133 -1.671 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -11.350 -9.233 -2.007 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -9.542 -11.157 -4.346 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -11.086 -10.938 -3.516 1.00 0.00 H new ATOM 545 N ASN X 40 -6.661 -12.494 1.194 1.00 0.00 N ATOM 546 CA ASN X 40 -6.333 -13.906 1.302 1.00 0.00 C ATOM 547 C ASN X 40 -7.186 -14.704 0.328 1.00 0.00 C ATOM 548 O ASN X 40 -6.624 -15.304 -0.608 1.00 0.00 O ATOM 549 CB ASN X 40 -6.566 -14.404 2.730 1.00 0.00 C ATOM 550 CG ASN X 40 -5.984 -15.785 2.971 1.00 0.00 C ATOM 551 OD1 ASN X 40 -6.349 -16.762 2.318 1.00 0.00 O ATOM 552 ND2 ASN X 40 -5.068 -15.878 3.922 1.00 0.00 N ATOM 553 OXT ASN X 40 -8.423 -14.709 0.490 1.00 0.00 O ATOM 0 H ASN X 40 -7.529 -12.228 1.659 1.00 0.00 H new ATOM 0 HA ASN X 40 -5.280 -14.042 1.057 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -6.122 -13.699 3.433 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -7.637 -14.425 2.933 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -4.641 -16.780 4.133 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -4.789 -15.047 4.444 1.00 0.00 H new