USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 148 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 Set 1.1: A 14 LYS NZ :NH3+ -108:sc= 0.664 (180deg=-0.849) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0563 (180deg=-0.494) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0029 USER MOD Single : A 25 CYS SG : rot 178:sc= -1.71! USER MOD Single : A 30 ASN :FLIP amide:sc= -1.27 F(o=-6.8!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 -1.013 6.562 -6.944 1.00 0.00 N ATOM 157 CA LYS A 13 -1.581 5.217 -6.620 1.00 0.00 C ATOM 158 C LYS A 13 -2.637 5.456 -5.545 1.00 0.00 C ATOM 159 O LYS A 13 -2.313 5.954 -4.484 1.00 0.00 O ATOM 160 CB LYS A 13 -0.463 4.302 -6.076 1.00 0.00 C ATOM 161 CG LYS A 13 0.461 3.839 -7.213 1.00 0.00 C ATOM 162 CD LYS A 13 -0.248 2.742 -8.040 1.00 0.00 C ATOM 163 CE LYS A 13 0.626 2.337 -9.240 1.00 0.00 C ATOM 164 NZ LYS A 13 0.806 3.496 -10.159 1.00 0.00 N ATOM 0 HA LYS A 13 -2.011 4.733 -7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.117 4.836 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.903 3.435 -5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.718 4.683 -7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.395 3.454 -6.803 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.444 1.872 -7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.214 3.107 -8.390 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.597 1.986 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.162 1.508 -9.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.106 3.154 -11.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.094 4.010 -10.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.531 4.134 -9.775 1.00 0.00 H new ATOM 178 N LYS A 14 -3.866 5.103 -5.834 1.00 0.00 N ATOM 179 CA LYS A 14 -4.940 5.313 -4.821 1.00 0.00 C ATOM 180 C LYS A 14 -4.676 4.504 -3.555 1.00 0.00 C ATOM 181 O LYS A 14 -4.041 3.466 -3.587 1.00 0.00 O ATOM 182 CB LYS A 14 -6.299 4.896 -5.381 1.00 0.00 C ATOM 183 CG LYS A 14 -6.631 5.781 -6.598 1.00 0.00 C ATOM 184 CD LYS A 14 -8.064 5.527 -7.115 1.00 0.00 C ATOM 185 CE LYS A 14 -9.112 6.001 -6.085 1.00 0.00 C ATOM 186 NZ LYS A 14 -8.917 7.448 -5.779 1.00 0.00 N ATOM 0 H LYS A 14 -4.166 4.685 -6.715 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.944 6.376 -4.578 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.280 3.846 -5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.070 5.001 -4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.523 6.831 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.916 5.585 -7.397 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.213 6.051 -8.059 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.200 4.464 -7.316 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.116 5.837 -6.475 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.025 5.414 -5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.525 7.551 -4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.259 7.863 -6.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.831 7.941 -5.833 1.00 0.00 H new ATOM 200 N CYS A 15 -5.188 5.034 -2.479 1.00 0.00 N ATOM 201 CA CYS A 15 -5.027 4.381 -1.149 1.00 0.00 C ATOM 202 C CYS A 15 -6.343 4.262 -0.375 1.00 0.00 C ATOM 203 O CYS A 15 -7.009 5.245 -0.110 1.00 0.00 O ATOM 204 CB CYS A 15 -4.016 5.193 -0.343 1.00 0.00 C ATOM 205 SG CYS A 15 -4.375 6.938 -0.023 1.00 0.00 S ATOM 0 H CYS A 15 -5.719 5.905 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.678 3.361 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.885 4.699 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.059 5.140 -0.861 1.00 0.00 H new ATOM 210 N ARG A 16 -6.667 3.038 -0.042 1.00 0.00 N ATOM 211 CA ARG A 16 -7.916 2.731 0.725 1.00 0.00 C ATOM 212 C ARG A 16 -7.655 3.190 2.167 1.00 0.00 C ATOM 213 O ARG A 16 -8.464 3.847 2.792 1.00 0.00 O ATOM 214 CB ARG A 16 -8.166 1.213 0.671 1.00 0.00 C ATOM 215 CG ARG A 16 -9.427 0.837 1.477 1.00 0.00 C ATOM 216 CD ARG A 16 -9.572 -0.693 1.484 1.00 0.00 C ATOM 217 NE ARG A 16 -10.786 -1.042 2.284 1.00 0.00 N ATOM 218 CZ ARG A 16 -11.056 -2.282 2.613 1.00 0.00 C ATOM 219 NH1 ARG A 16 -10.265 -3.255 2.246 1.00 0.00 N ATOM 220 NH2 ARG A 16 -12.132 -2.510 3.313 1.00 0.00 N ATOM 0 H ARG A 16 -6.106 2.219 -0.275 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.793 3.233 0.317 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.283 0.896 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.302 0.683 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.349 1.213 2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.310 1.298 1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.666 -1.071 0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.685 -1.157 1.916 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.418 -0.299 2.580 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.428 -3.053 1.698 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.484 -4.216 2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.735 -1.735 3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.371 -3.464 3.585 1.00 0.00 H new ATOM 234 N ARG A 17 -6.493 2.796 2.615 1.00 0.00 N ATOM 235 CA ARG A 17 -5.986 3.104 3.981 1.00 0.00 C ATOM 236 C ARG A 17 -4.521 3.544 3.855 1.00 0.00 C ATOM 237 O ARG A 17 -3.939 3.465 2.791 1.00 0.00 O ATOM 238 CB ARG A 17 -6.125 1.831 4.848 1.00 0.00 C ATOM 239 CG ARG A 17 -5.391 0.629 4.199 1.00 0.00 C ATOM 240 CD ARG A 17 -5.727 -0.663 4.957 1.00 0.00 C ATOM 241 NE ARG A 17 -7.181 -0.950 4.741 1.00 0.00 N ATOM 242 CZ ARG A 17 -7.708 -2.114 5.028 1.00 0.00 C ATOM 243 NH1 ARG A 17 -6.974 -3.076 5.521 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.982 -2.277 4.803 1.00 0.00 N ATOM 0 H ARG A 17 -5.843 2.244 2.056 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.552 3.906 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.716 2.017 5.841 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.180 1.589 4.978 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.685 0.534 3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.314 0.799 4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.116 -1.489 4.595 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.513 -0.550 6.020 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.779 -0.217 4.359 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.979 -2.925 5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.396 -3.978 5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.534 -1.511 4.416 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.427 -3.170 5.014 1.00 0.00 H new ATOM 258 N ASP A 18 -3.971 3.994 4.950 1.00 0.00 N ATOM 259 CA ASP A 18 -2.561 4.462 4.999 1.00 0.00 C ATOM 260 C ASP A 18 -1.529 3.531 4.354 1.00 0.00 C ATOM 261 O ASP A 18 -0.758 3.947 3.511 1.00 0.00 O ATOM 262 CB ASP A 18 -2.251 4.694 6.469 1.00 0.00 C ATOM 263 CG ASP A 18 -3.143 5.842 6.986 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.825 6.975 6.659 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.095 5.518 7.677 1.00 0.00 O ATOM 0 H ASP A 18 -4.461 4.057 5.842 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.477 5.366 4.396 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.434 3.785 7.042 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.198 4.945 6.598 1.00 0.00 H new ATOM 270 N SER A 19 -1.558 2.295 4.771 1.00 0.00 N ATOM 271 CA SER A 19 -0.602 1.278 4.232 1.00 0.00 C ATOM 272 C SER A 19 -1.015 0.670 2.883 1.00 0.00 C ATOM 273 O SER A 19 -0.383 -0.246 2.392 1.00 0.00 O ATOM 274 CB SER A 19 -0.473 0.203 5.287 1.00 0.00 C ATOM 275 OG SER A 19 -1.773 -0.359 5.414 1.00 0.00 O ATOM 0 H SER A 19 -2.210 1.939 5.470 1.00 0.00 H new ATOM 0 HA SER A 19 0.348 1.771 4.024 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.255 -0.553 4.991 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.131 0.621 6.234 1.00 0.00 H new ATOM 0 HG SER A 19 -1.757 -1.070 6.088 1.00 0.00 H new ATOM 281 N ASP A 20 -2.065 1.210 2.327 1.00 0.00 N ATOM 282 CA ASP A 20 -2.584 0.718 1.006 1.00 0.00 C ATOM 283 C ASP A 20 -1.644 1.197 -0.109 1.00 0.00 C ATOM 284 O ASP A 20 -1.674 0.708 -1.222 1.00 0.00 O ATOM 285 CB ASP A 20 -3.981 1.276 0.775 1.00 0.00 C ATOM 286 CG ASP A 20 -4.672 0.535 -0.386 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.312 -0.457 -0.080 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.527 0.995 -1.507 1.00 0.00 O ATOM 0 H ASP A 20 -2.596 1.981 2.732 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.627 -0.371 1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.574 1.175 1.684 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.921 2.341 0.550 1.00 0.00 H new ATOM 293 N CYS A 21 -0.833 2.154 0.260 1.00 0.00 N ATOM 294 CA CYS A 21 0.159 2.756 -0.671 1.00 0.00 C ATOM 295 C CYS A 21 1.462 1.929 -0.581 1.00 0.00 C ATOM 296 O CYS A 21 1.738 1.388 0.473 1.00 0.00 O ATOM 297 CB CYS A 21 0.440 4.170 -0.243 1.00 0.00 C ATOM 298 SG CYS A 21 1.674 4.934 -1.309 1.00 0.00 S ATOM 0 H CYS A 21 -0.820 2.553 1.199 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.223 2.755 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.481 4.752 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.790 4.178 0.789 1.00 0.00 H new ATOM 303 N PRO A 22 2.234 1.835 -1.647 1.00 0.00 N ATOM 304 CA PRO A 22 3.578 1.179 -1.591 1.00 0.00 C ATOM 305 C PRO A 22 4.540 1.993 -0.703 1.00 0.00 C ATOM 306 O PRO A 22 4.245 3.116 -0.344 1.00 0.00 O ATOM 307 CB PRO A 22 4.051 1.088 -3.049 1.00 0.00 C ATOM 308 CG PRO A 22 2.886 1.577 -3.932 1.00 0.00 C ATOM 309 CD PRO A 22 1.915 2.337 -3.021 1.00 0.00 C ATOM 0 HA PRO A 22 3.541 0.187 -1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.938 1.702 -3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.324 0.064 -3.303 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.253 2.224 -4.729 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.386 0.735 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.060 3.415 -3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.878 2.136 -3.288 1.00 0.00 H new ATOM 317 N GLY A 23 5.662 1.403 -0.372 1.00 0.00 N ATOM 318 CA GLY A 23 6.669 2.105 0.488 1.00 0.00 C ATOM 319 C GLY A 23 6.163 2.372 1.901 1.00 0.00 C ATOM 320 O GLY A 23 5.183 1.806 2.345 1.00 0.00 O ATOM 0 H GLY A 23 5.926 0.461 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.576 1.503 0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.941 3.051 0.021 1.00 0.00 H new ATOM 324 N ALA A 24 6.879 3.251 2.555 1.00 0.00 N ATOM 325 CA ALA A 24 6.541 3.648 3.954 1.00 0.00 C ATOM 326 C ALA A 24 5.425 4.710 3.935 1.00 0.00 C ATOM 327 O ALA A 24 5.174 5.375 4.920 1.00 0.00 O ATOM 328 CB ALA A 24 7.815 4.196 4.600 1.00 0.00 C ATOM 0 H ALA A 24 7.699 3.719 2.170 1.00 0.00 H new ATOM 0 HA ALA A 24 6.176 2.796 4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.603 4.496 5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.584 3.424 4.600 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.167 5.059 4.035 1.00 0.00 H new ATOM 334 N CYS A 25 4.795 4.821 2.791 1.00 0.00 N ATOM 335 CA CYS A 25 3.683 5.798 2.583 1.00 0.00 C ATOM 336 C CYS A 25 2.474 5.608 3.498 1.00 0.00 C ATOM 337 O CYS A 25 2.251 4.551 4.056 1.00 0.00 O ATOM 338 CB CYS A 25 3.179 5.696 1.158 1.00 0.00 C ATOM 339 SG CYS A 25 4.311 6.109 -0.188 1.00 0.00 S ATOM 0 H CYS A 25 5.013 4.257 1.969 1.00 0.00 H new ATOM 0 HA CYS A 25 4.120 6.769 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.835 4.674 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.307 6.343 1.068 1.00 0.00 H new ATOM 0 HG CYS A 25 3.718 5.914 -1.329 1.00 0.00 H new ATOM 344 N ILE A 26 1.739 6.685 3.599 1.00 0.00 N ATOM 345 CA ILE A 26 0.506 6.731 4.425 1.00 0.00 C ATOM 346 C ILE A 26 -0.557 7.113 3.363 1.00 0.00 C ATOM 347 O ILE A 26 -0.262 7.098 2.178 1.00 0.00 O ATOM 348 CB ILE A 26 0.656 7.830 5.555 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.961 8.695 5.484 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.593 7.178 6.935 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.250 7.936 5.904 1.00 0.00 C ATOM 0 H ILE A 26 1.955 7.562 3.125 1.00 0.00 H new ATOM 0 HA ILE A 26 0.264 5.812 4.958 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.178 8.511 5.382 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.085 9.063 4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.841 9.568 6.126 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.697 7.943 7.704 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.365 6.671 7.055 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.401 6.453 7.032 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.107 8.605 5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.150 7.591 6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.398 7.079 5.247 1.00 0.00 H new ATOM 363 N CYS A 27 -1.752 7.443 3.780 1.00 0.00 N ATOM 364 CA CYS A 27 -2.805 7.814 2.780 1.00 0.00 C ATOM 365 C CYS A 27 -3.332 9.235 2.931 1.00 0.00 C ATOM 366 O CYS A 27 -3.762 9.637 3.996 1.00 0.00 O ATOM 367 CB CYS A 27 -3.960 6.821 2.912 1.00 0.00 C ATOM 368 SG CYS A 27 -5.338 6.960 1.750 1.00 0.00 S ATOM 0 H CYS A 27 -2.045 7.473 4.757 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.343 7.772 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.548 5.816 2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.364 6.911 3.921 1.00 0.00 H new ATOM 373 N ARG A 28 -3.270 9.949 1.833 1.00 0.00 N ATOM 374 CA ARG A 28 -3.755 11.368 1.812 1.00 0.00 C ATOM 375 C ARG A 28 -5.280 11.414 1.999 1.00 0.00 C ATOM 376 O ARG A 28 -5.949 10.398 1.982 1.00 0.00 O ATOM 377 CB ARG A 28 -3.436 12.036 0.464 1.00 0.00 C ATOM 378 CG ARG A 28 -1.921 12.175 0.199 1.00 0.00 C ATOM 379 CD ARG A 28 -1.396 13.513 0.765 1.00 0.00 C ATOM 380 NE ARG A 28 -1.646 13.545 2.237 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.935 14.645 2.887 1.00 0.00 C ATOM 382 NH1 ARG A 28 -2.016 15.794 2.270 1.00 0.00 N ATOM 383 NH2 ARG A 28 -2.138 14.549 4.172 1.00 0.00 N ATOM 0 H ARG A 28 -2.902 9.609 0.944 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.251 11.895 2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.887 11.453 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.895 13.024 0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.387 11.344 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.727 12.125 -0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.330 13.617 0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.897 14.351 0.279 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.589 12.671 2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.853 15.845 1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.242 16.639 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.069 13.642 4.633 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.366 15.381 4.716 1.00 0.00 H new ATOM 397 N GLY A 29 -5.772 12.614 2.168 1.00 0.00 N ATOM 398 CA GLY A 29 -7.239 12.829 2.360 1.00 0.00 C ATOM 399 C GLY A 29 -7.965 12.824 1.006 1.00 0.00 C ATOM 400 O GLY A 29 -9.176 12.734 0.957 1.00 0.00 O ATOM 0 H GLY A 29 -5.212 13.466 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.646 12.047 3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.410 13.778 2.868 1.00 0.00 H new ATOM 404 N ASN A 30 -7.195 12.920 -0.051 1.00 0.00 N ATOM 405 CA ASN A 30 -7.764 12.929 -1.436 1.00 0.00 C ATOM 406 C ASN A 30 -8.008 11.513 -1.987 1.00 0.00 C ATOM 407 O ASN A 30 -8.583 11.360 -3.048 1.00 0.00 O ATOM 408 CB ASN A 30 -6.786 13.710 -2.353 1.00 0.00 C ATOM 409 CG ASN A 30 -5.349 13.202 -2.196 1.00 0.00 C ATOM 410 OD1 ASN A 30 -5.099 11.942 -2.390 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -4.440 13.950 -1.895 1.00 0.00 N flip ATOM 0 H ASN A 30 -6.178 12.994 -0.011 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.740 13.413 -1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.099 13.608 -3.392 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.827 14.772 -2.111 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.625 14.941 -1.740 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.492 13.587 -1.797 1.00 0.00 H new ATOM 418 N GLY A 31 -7.564 10.523 -1.251 1.00 0.00 N ATOM 419 CA GLY A 31 -7.743 9.099 -1.677 1.00 0.00 C ATOM 420 C GLY A 31 -6.540 8.546 -2.452 1.00 0.00 C ATOM 421 O GLY A 31 -6.689 7.605 -3.209 1.00 0.00 O ATOM 0 H GLY A 31 -7.079 10.643 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.915 8.481 -0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.635 9.022 -2.299 1.00 0.00 H new ATOM 425 N TYR A 32 -5.393 9.145 -2.246 1.00 0.00 N ATOM 426 CA TYR A 32 -4.143 8.696 -2.941 1.00 0.00 C ATOM 427 C TYR A 32 -2.952 8.744 -1.990 1.00 0.00 C ATOM 428 O TYR A 32 -2.968 9.412 -0.978 1.00 0.00 O ATOM 429 CB TYR A 32 -3.797 9.600 -4.151 1.00 0.00 C ATOM 430 CG TYR A 32 -4.818 9.464 -5.292 1.00 0.00 C ATOM 431 CD1 TYR A 32 -6.084 10.006 -5.192 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.467 8.791 -6.448 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.984 9.877 -6.228 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.367 8.663 -7.484 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.632 9.205 -7.380 1.00 0.00 C ATOM 436 OH TYR A 32 -7.536 9.072 -8.413 1.00 0.00 O ATOM 0 H TYR A 32 -5.267 9.938 -1.617 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.333 7.678 -3.282 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.756 10.639 -3.825 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.805 9.343 -4.522 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.371 10.535 -4.295 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.480 8.362 -6.540 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.971 10.305 -6.137 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.081 8.136 -8.382 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.122 8.572 -9.147 1.00 0.00 H new ATOM 446 N CYS A 33 -1.950 8.006 -2.382 1.00 0.00 N ATOM 447 CA CYS A 33 -0.669 7.897 -1.613 1.00 0.00 C ATOM 448 C CYS A 33 -0.105 9.236 -1.113 1.00 0.00 C ATOM 449 O CYS A 33 -0.272 10.257 -1.752 1.00 0.00 O ATOM 450 CB CYS A 33 0.407 7.252 -2.499 1.00 0.00 C ATOM 451 SG CYS A 33 0.488 5.486 -2.839 1.00 0.00 S ATOM 0 H CYS A 33 -1.965 7.451 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.913 7.296 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.345 7.748 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.368 7.525 -2.062 1.00 0.00 H new ATOM 456 N GLY A 34 0.548 9.168 0.022 1.00 0.00 N ATOM 457 CA GLY A 34 1.165 10.387 0.635 1.00 0.00 C ATOM 458 C GLY A 34 0.860 10.485 2.126 1.00 0.00 C ATOM 459 O GLY A 34 0.838 9.476 2.801 1.00 0.00 O ATOM 0 H GLY A 34 0.681 8.309 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.244 10.363 0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.793 11.277 0.128 1.00 0.00 H new