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 Single : A 13 LYS NZ :NH3+ -113:sc= -3.24 (180deg=-5.17!) USER MOD Single : A 14 LYS NZ :NH3+ -124:sc= 0.981 (180deg=-0.0465) USER MOD Single : A 19 SER OG : rot 160:sc= -0.341 USER MOD Single : A 25 CYS SG : rot 104:sc= -2.74! USER MOD Single : A 30 ASN :FLIP amide:sc= -1.89 F(o=-7!,f=-1.9) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 -0.969 6.431 -6.916 1.00 0.00 N ATOM 157 CA LYS A 13 -1.478 5.062 -6.609 1.00 0.00 C ATOM 158 C LYS A 13 -2.573 5.225 -5.562 1.00 0.00 C ATOM 159 O LYS A 13 -2.315 5.764 -4.504 1.00 0.00 O ATOM 160 CB LYS A 13 -0.329 4.217 -6.041 1.00 0.00 C ATOM 161 CG LYS A 13 -0.630 2.703 -6.159 1.00 0.00 C ATOM 162 CD LYS A 13 -0.101 2.074 -7.487 1.00 0.00 C ATOM 163 CE LYS A 13 -0.701 2.700 -8.772 1.00 0.00 C ATOM 164 NZ LYS A 13 -0.108 4.042 -9.051 1.00 0.00 N ATOM 0 HA LYS A 13 -1.866 4.567 -7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.593 4.449 -6.574 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.167 4.477 -4.995 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.181 2.182 -5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.707 2.547 -6.094 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.984 2.178 -7.518 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.318 1.006 -7.481 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.522 2.038 -9.619 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.782 2.793 -8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.837 4.774 -8.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.671 4.222 -8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.256 4.065 -10.025 1.00 0.00 H new ATOM 178 N LYS A 14 -3.760 4.767 -5.868 1.00 0.00 N ATOM 179 CA LYS A 14 -4.858 4.909 -4.870 1.00 0.00 C ATOM 180 C LYS A 14 -4.583 4.194 -3.552 1.00 0.00 C ATOM 181 O LYS A 14 -3.871 3.212 -3.476 1.00 0.00 O ATOM 182 CB LYS A 14 -6.199 4.381 -5.457 1.00 0.00 C ATOM 183 CG LYS A 14 -6.059 3.146 -6.406 1.00 0.00 C ATOM 184 CD LYS A 14 -5.397 1.916 -5.734 1.00 0.00 C ATOM 185 CE LYS A 14 -6.210 1.436 -4.510 1.00 0.00 C ATOM 186 NZ LYS A 14 -5.507 0.298 -3.856 1.00 0.00 N ATOM 0 H LYS A 14 -4.012 4.311 -6.745 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.923 5.976 -4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.860 4.115 -4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.683 5.190 -6.005 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.047 2.863 -6.768 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.471 3.433 -7.277 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.313 1.105 -6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.384 2.171 -5.423 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.336 2.254 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.208 1.129 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.147 -0.520 -3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.666 0.044 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.217 0.574 -2.896 1.00 0.00 H new ATOM 200 N CYS A 15 -5.185 4.762 -2.547 1.00 0.00 N ATOM 201 CA CYS A 15 -5.051 4.219 -1.166 1.00 0.00 C ATOM 202 C CYS A 15 -6.360 4.292 -0.377 1.00 0.00 C ATOM 203 O CYS A 15 -6.996 5.327 -0.313 1.00 0.00 O ATOM 204 CB CYS A 15 -3.970 5.010 -0.446 1.00 0.00 C ATOM 205 SG CYS A 15 -4.231 6.787 -0.244 1.00 0.00 S ATOM 0 H CYS A 15 -5.773 5.592 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.786 3.164 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.838 4.575 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.033 4.867 -0.985 1.00 0.00 H new ATOM 210 N ARG A 16 -6.716 3.170 0.200 1.00 0.00 N ATOM 211 CA ARG A 16 -7.965 3.072 1.016 1.00 0.00 C ATOM 212 C ARG A 16 -7.533 3.610 2.384 1.00 0.00 C ATOM 213 O ARG A 16 -8.029 4.619 2.851 1.00 0.00 O ATOM 214 CB ARG A 16 -8.393 1.578 1.063 1.00 0.00 C ATOM 215 CG ARG A 16 -9.759 1.368 1.769 1.00 0.00 C ATOM 216 CD ARG A 16 -9.656 1.553 3.302 1.00 0.00 C ATOM 217 NE ARG A 16 -10.994 1.252 3.902 1.00 0.00 N ATOM 218 CZ ARG A 16 -11.965 2.133 3.901 1.00 0.00 C ATOM 219 NH1 ARG A 16 -11.795 3.315 3.368 1.00 0.00 N ATOM 220 NH2 ARG A 16 -13.100 1.792 4.446 1.00 0.00 N ATOM 0 H ARG A 16 -6.183 2.303 0.138 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.822 3.626 0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.450 1.189 0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.628 1.001 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.487 2.073 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.130 0.367 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.897 0.889 3.715 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.353 2.572 3.542 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.155 0.337 4.323 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.899 3.560 2.947 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.558 3.992 3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -13.211 0.864 4.856 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.877 2.453 4.463 1.00 0.00 H new ATOM 234 N ARG A 17 -6.608 2.893 2.964 1.00 0.00 N ATOM 235 CA ARG A 17 -6.038 3.242 4.301 1.00 0.00 C ATOM 236 C ARG A 17 -4.583 3.684 4.078 1.00 0.00 C ATOM 237 O ARG A 17 -4.079 3.597 2.976 1.00 0.00 O ATOM 238 CB ARG A 17 -6.094 2.003 5.227 1.00 0.00 C ATOM 239 CG ARG A 17 -5.317 0.807 4.616 1.00 0.00 C ATOM 240 CD ARG A 17 -5.304 -0.365 5.610 1.00 0.00 C ATOM 241 NE ARG A 17 -4.579 0.072 6.843 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.282 -0.770 7.801 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.617 -2.030 7.708 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.644 -0.310 8.841 1.00 0.00 N ATOM 0 H ARG A 17 -6.210 2.049 2.552 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.606 4.043 4.775 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.672 2.254 6.200 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.133 1.718 5.394 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.783 0.498 3.681 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.296 1.107 4.379 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.323 -0.666 5.855 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.813 -1.232 5.168 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.309 1.051 6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.115 -2.366 6.883 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.381 -2.677 8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.392 0.677 8.889 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.396 -0.937 9.606 1.00 0.00 H new ATOM 258 N ASP A 18 -3.946 4.142 5.125 1.00 0.00 N ATOM 259 CA ASP A 18 -2.536 4.599 5.034 1.00 0.00 C ATOM 260 C ASP A 18 -1.585 3.553 4.445 1.00 0.00 C ATOM 261 O ASP A 18 -0.876 3.820 3.493 1.00 0.00 O ATOM 262 CB ASP A 18 -2.122 4.998 6.446 1.00 0.00 C ATOM 263 CG ASP A 18 -2.987 6.190 6.895 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.619 7.296 6.533 1.00 0.00 O ATOM 265 OD2 ASP A 18 -3.968 5.927 7.573 1.00 0.00 O ATOM 0 H ASP A 18 -4.357 4.218 6.056 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.470 5.437 4.341 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.251 4.159 7.129 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.066 5.268 6.468 1.00 0.00 H new ATOM 270 N SER A 19 -1.609 2.386 5.030 1.00 0.00 N ATOM 271 CA SER A 19 -0.729 1.271 4.561 1.00 0.00 C ATOM 272 C SER A 19 -1.187 0.636 3.237 1.00 0.00 C ATOM 273 O SER A 19 -0.599 -0.324 2.774 1.00 0.00 O ATOM 274 CB SER A 19 -0.697 0.230 5.662 1.00 0.00 C ATOM 275 OG SER A 19 -2.035 -0.232 5.779 1.00 0.00 O ATOM 0 H SER A 19 -2.207 2.153 5.823 1.00 0.00 H new ATOM 0 HA SER A 19 0.262 1.677 4.356 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.019 -0.586 5.412 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.346 0.660 6.600 1.00 0.00 H new ATOM 0 HG SER A 19 -2.042 -1.105 6.224 1.00 0.00 H new ATOM 281 N ASP A 20 -2.220 1.199 2.671 1.00 0.00 N ATOM 282 CA ASP A 20 -2.770 0.679 1.373 1.00 0.00 C ATOM 283 C ASP A 20 -1.787 1.059 0.256 1.00 0.00 C ATOM 284 O ASP A 20 -1.816 0.514 -0.831 1.00 0.00 O ATOM 285 CB ASP A 20 -4.134 1.317 1.097 1.00 0.00 C ATOM 286 CG ASP A 20 -4.874 0.545 -0.015 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.587 0.810 -1.171 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.696 -0.274 0.360 1.00 0.00 O ATOM 0 H ASP A 20 -2.715 2.005 3.052 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.893 -0.403 1.420 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.733 1.318 2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.002 2.358 0.800 1.00 0.00 H new ATOM 293 N CYS A 21 -0.940 1.997 0.591 1.00 0.00 N ATOM 294 CA CYS A 21 0.091 2.499 -0.354 1.00 0.00 C ATOM 295 C CYS A 21 1.348 1.613 -0.194 1.00 0.00 C ATOM 296 O CYS A 21 1.607 1.163 0.907 1.00 0.00 O ATOM 297 CB CYS A 21 0.442 3.918 -0.003 1.00 0.00 C ATOM 298 SG CYS A 21 1.706 4.561 -1.115 1.00 0.00 S ATOM 0 H CYS A 21 -0.923 2.446 1.507 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.280 2.464 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.450 4.542 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.799 3.965 1.026 1.00 0.00 H new ATOM 303 N PRO A 22 2.100 1.374 -1.250 1.00 0.00 N ATOM 304 CA PRO A 22 3.365 0.582 -1.156 1.00 0.00 C ATOM 305 C PRO A 22 4.428 1.389 -0.390 1.00 0.00 C ATOM 306 O PRO A 22 4.276 2.581 -0.217 1.00 0.00 O ATOM 307 CB PRO A 22 3.779 0.290 -2.602 1.00 0.00 C ATOM 308 CG PRO A 22 2.697 0.901 -3.517 1.00 0.00 C ATOM 309 CD PRO A 22 1.832 1.831 -2.651 1.00 0.00 C ATOM 0 HA PRO A 22 3.241 -0.351 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.755 0.724 -2.818 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.863 -0.784 -2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.156 1.456 -4.336 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.087 0.117 -3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.108 2.876 -2.790 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.775 1.744 -2.904 1.00 0.00 H new ATOM 317 N GLY A 23 5.468 0.726 0.051 1.00 0.00 N ATOM 318 CA GLY A 23 6.551 1.438 0.807 1.00 0.00 C ATOM 319 C GLY A 23 6.133 1.818 2.223 1.00 0.00 C ATOM 320 O GLY A 23 5.193 1.278 2.774 1.00 0.00 O ATOM 0 H GLY A 23 5.616 -0.275 -0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.434 0.801 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.835 2.339 0.263 1.00 0.00 H new ATOM 324 N ALA A 24 6.873 2.757 2.758 1.00 0.00 N ATOM 325 CA ALA A 24 6.614 3.264 4.142 1.00 0.00 C ATOM 326 C ALA A 24 5.577 4.401 4.065 1.00 0.00 C ATOM 327 O ALA A 24 5.445 5.214 4.960 1.00 0.00 O ATOM 328 CB ALA A 24 7.949 3.754 4.705 1.00 0.00 C ATOM 0 H ALA A 24 7.660 3.202 2.286 1.00 0.00 H new ATOM 0 HA ALA A 24 6.213 2.489 4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.800 4.133 5.716 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.660 2.928 4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.340 4.551 4.073 1.00 0.00 H new ATOM 334 N CYS A 25 4.873 4.395 2.961 1.00 0.00 N ATOM 335 CA CYS A 25 3.811 5.399 2.666 1.00 0.00 C ATOM 336 C CYS A 25 2.599 5.348 3.604 1.00 0.00 C ATOM 337 O CYS A 25 2.439 4.454 4.411 1.00 0.00 O ATOM 338 CB CYS A 25 3.321 5.175 1.244 1.00 0.00 C ATOM 339 SG CYS A 25 4.520 5.288 -0.104 1.00 0.00 S ATOM 0 H CYS A 25 5.000 3.703 2.222 1.00 0.00 H new ATOM 0 HA CYS A 25 4.270 6.377 2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.865 4.186 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.530 5.899 1.047 1.00 0.00 H new ATOM 0 HG CYS A 25 4.821 4.093 -0.518 1.00 0.00 H new ATOM 344 N ILE A 26 1.791 6.360 3.424 1.00 0.00 N ATOM 345 CA ILE A 26 0.530 6.547 4.194 1.00 0.00 C ATOM 346 C ILE A 26 -0.505 6.952 3.129 1.00 0.00 C ATOM 347 O ILE A 26 -0.218 6.865 1.948 1.00 0.00 O ATOM 348 CB ILE A 26 0.695 7.674 5.276 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.363 8.975 4.728 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.455 7.101 6.499 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.904 8.887 4.701 1.00 0.00 C ATOM 0 H ILE A 26 1.966 7.097 2.741 1.00 0.00 H new ATOM 0 HA ILE A 26 0.237 5.650 4.740 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.303 7.986 5.583 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.997 9.170 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.062 9.821 5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.572 7.880 7.252 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.891 6.269 6.921 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.438 6.750 6.185 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.315 9.818 4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.277 8.721 5.712 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.210 8.060 4.061 1.00 0.00 H new ATOM 363 N CYS A 27 -1.670 7.382 3.544 1.00 0.00 N ATOM 364 CA CYS A 27 -2.717 7.783 2.553 1.00 0.00 C ATOM 365 C CYS A 27 -3.220 9.209 2.730 1.00 0.00 C ATOM 366 O CYS A 27 -3.633 9.597 3.806 1.00 0.00 O ATOM 367 CB CYS A 27 -3.878 6.806 2.676 1.00 0.00 C ATOM 368 SG CYS A 27 -5.237 6.959 1.496 1.00 0.00 S ATOM 0 H CYS A 27 -1.942 7.473 4.523 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.264 7.752 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.476 5.796 2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.293 6.904 3.679 1.00 0.00 H new ATOM 373 N ARG A 28 -3.162 9.938 1.644 1.00 0.00 N ATOM 374 CA ARG A 28 -3.630 11.362 1.669 1.00 0.00 C ATOM 375 C ARG A 28 -5.157 11.445 1.576 1.00 0.00 C ATOM 376 O ARG A 28 -5.828 10.468 1.303 1.00 0.00 O ATOM 377 CB ARG A 28 -3.027 12.136 0.494 1.00 0.00 C ATOM 378 CG ARG A 28 -1.502 12.109 0.605 1.00 0.00 C ATOM 379 CD ARG A 28 -0.864 12.933 -0.521 1.00 0.00 C ATOM 380 NE ARG A 28 0.609 12.945 -0.269 1.00 0.00 N ATOM 381 CZ ARG A 28 1.477 13.271 -1.193 1.00 0.00 C ATOM 382 NH1 ARG A 28 1.085 13.608 -2.392 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.740 13.244 -0.869 1.00 0.00 N ATOM 0 H ARG A 28 -2.812 9.612 0.743 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.305 11.798 2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.343 11.692 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.386 13.165 0.498 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.195 12.506 1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.147 11.080 0.556 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.086 12.494 -1.494 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.262 13.948 -0.531 1.00 0.00 H new ATOM 0 HE ARG A 28 0.951 12.690 0.658 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.091 13.620 -2.619 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.773 13.860 -3.102 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.019 12.976 0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.449 13.491 -1.559 1.00 0.00 H new ATOM 397 N GLY A 29 -5.643 12.637 1.808 1.00 0.00 N ATOM 398 CA GLY A 29 -7.112 12.905 1.762 1.00 0.00 C ATOM 399 C GLY A 29 -7.657 12.875 0.330 1.00 0.00 C ATOM 400 O GLY A 29 -8.855 12.817 0.131 1.00 0.00 O ATOM 0 H GLY A 29 -5.072 13.452 2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.635 12.162 2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.317 13.878 2.208 1.00 0.00 H new ATOM 404 N ASN A 30 -6.759 12.912 -0.625 1.00 0.00 N ATOM 405 CA ASN A 30 -7.172 12.888 -2.064 1.00 0.00 C ATOM 406 C ASN A 30 -7.513 11.463 -2.536 1.00 0.00 C ATOM 407 O ASN A 30 -7.974 11.277 -3.645 1.00 0.00 O ATOM 408 CB ASN A 30 -6.016 13.493 -2.909 1.00 0.00 C ATOM 409 CG ASN A 30 -4.658 12.884 -2.546 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.506 11.595 -2.609 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -3.723 13.577 -2.201 1.00 0.00 N flip ATOM 0 H ASN A 30 -5.752 12.958 -0.469 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.079 13.479 -2.190 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.216 13.327 -3.968 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.982 14.572 -2.756 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.831 14.590 -2.148 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.829 13.146 -1.964 1.00 0.00 H new ATOM 418 N GLY A 31 -7.276 10.504 -1.674 1.00 0.00 N ATOM 419 CA GLY A 31 -7.564 9.072 -2.003 1.00 0.00 C ATOM 420 C GLY A 31 -6.382 8.391 -2.700 1.00 0.00 C ATOM 421 O GLY A 31 -6.566 7.417 -3.403 1.00 0.00 O ATOM 0 H GLY A 31 -6.889 10.655 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.804 8.532 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.443 9.018 -2.645 1.00 0.00 H new ATOM 425 N TYR A 32 -5.208 8.929 -2.481 1.00 0.00 N ATOM 426 CA TYR A 32 -3.965 8.365 -3.098 1.00 0.00 C ATOM 427 C TYR A 32 -2.792 8.510 -2.130 1.00 0.00 C ATOM 428 O TYR A 32 -2.804 9.346 -1.246 1.00 0.00 O ATOM 429 CB TYR A 32 -3.602 9.109 -4.406 1.00 0.00 C ATOM 430 CG TYR A 32 -4.743 9.009 -5.430 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.773 9.927 -5.429 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.756 7.994 -6.365 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.798 9.831 -6.345 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.779 7.897 -7.283 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.808 8.816 -7.279 1.00 0.00 C ATOM 436 OH TYR A 32 -7.834 8.720 -8.196 1.00 0.00 O ATOM 0 H TYR A 32 -5.055 9.748 -1.892 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.155 7.315 -3.319 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.395 10.157 -4.187 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.691 8.686 -4.829 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.776 10.728 -4.704 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.956 7.268 -6.377 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.599 10.555 -6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.775 7.098 -8.009 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.681 7.947 -8.779 1.00 0.00 H new ATOM 446 N CYS A 33 -1.825 7.662 -2.360 1.00 0.00 N ATOM 447 CA CYS A 33 -0.561 7.601 -1.552 1.00 0.00 C ATOM 448 C CYS A 33 0.016 8.950 -1.075 1.00 0.00 C ATOM 449 O CYS A 33 -0.226 9.981 -1.674 1.00 0.00 O ATOM 450 CB CYS A 33 0.522 6.894 -2.389 1.00 0.00 C ATOM 451 SG CYS A 33 0.542 5.114 -2.661 1.00 0.00 S ATOM 0 H CYS A 33 -1.859 6.974 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.837 7.065 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.503 7.358 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.480 7.149 -1.935 1.00 0.00 H new ATOM 456 N GLY A 34 0.772 8.879 -0.003 1.00 0.00 N ATOM 457 CA GLY A 34 1.396 10.114 0.563 1.00 0.00 C ATOM 458 C GLY A 34 2.667 9.886 1.373 1.00 0.00 C ATOM 459 O GLY A 34 2.950 8.784 1.795 1.00 0.00 O ATOM 0 H GLY A 34 0.982 8.018 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.624 10.795 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.664 10.613 1.198 1.00 0.00 H new