USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 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+ -167:sc= -0.0231 (180deg=-0.267) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0106 USER MOD Single : A 25 CYS SG : rot 98:sc= -2.75! USER MOD Single : A 30 ASN :FLIP amide:sc= -6.07! C(o=-7.2!,f=-6.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 -1.067 6.370 -7.370 1.00 0.00 N ATOM 157 CA LYS A 13 -1.708 5.102 -6.895 1.00 0.00 C ATOM 158 C LYS A 13 -2.712 5.421 -5.788 1.00 0.00 C ATOM 159 O LYS A 13 -2.387 6.118 -4.845 1.00 0.00 O ATOM 160 CB LYS A 13 -0.647 4.142 -6.336 1.00 0.00 C ATOM 161 CG LYS A 13 0.254 3.629 -7.476 1.00 0.00 C ATOM 162 CD LYS A 13 1.247 2.592 -6.902 1.00 0.00 C ATOM 163 CE LYS A 13 2.222 2.135 -8.001 1.00 0.00 C ATOM 164 NZ LYS A 13 1.476 1.485 -9.117 1.00 0.00 N ATOM 0 HA LYS A 13 -2.213 4.631 -7.739 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.043 4.652 -5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.131 3.302 -5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.352 3.176 -8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.796 4.458 -7.930 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.801 3.028 -6.071 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.703 1.734 -6.507 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.782 2.991 -8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.948 1.437 -7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.145 0.990 -9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.795 0.802 -8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.967 2.209 -9.662 1.00 0.00 H new ATOM 178 N LYS A 14 -3.904 4.900 -5.940 1.00 0.00 N ATOM 179 CA LYS A 14 -4.959 5.147 -4.918 1.00 0.00 C ATOM 180 C LYS A 14 -4.715 4.303 -3.667 1.00 0.00 C ATOM 181 O LYS A 14 -4.117 3.244 -3.718 1.00 0.00 O ATOM 182 CB LYS A 14 -6.336 4.789 -5.476 1.00 0.00 C ATOM 183 CG LYS A 14 -6.679 5.710 -6.665 1.00 0.00 C ATOM 184 CD LYS A 14 -8.074 5.383 -7.247 1.00 0.00 C ATOM 185 CE LYS A 14 -8.096 3.975 -7.873 1.00 0.00 C ATOM 186 NZ LYS A 14 -9.434 3.714 -8.474 1.00 0.00 N ATOM 0 H LYS A 14 -4.189 4.316 -6.726 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.922 6.205 -4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.348 3.747 -5.797 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.091 4.891 -4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.653 6.750 -6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.923 5.599 -7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.824 5.446 -6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.340 6.124 -8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.322 3.893 -8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.875 3.225 -7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.446 2.763 -8.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.164 3.774 -7.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.628 4.422 -9.211 1.00 0.00 H new ATOM 200 N CYS A 15 -5.205 4.833 -2.581 1.00 0.00 N ATOM 201 CA CYS A 15 -5.076 4.164 -1.250 1.00 0.00 C ATOM 202 C CYS A 15 -6.371 4.298 -0.441 1.00 0.00 C ATOM 203 O CYS A 15 -6.937 5.372 -0.354 1.00 0.00 O ATOM 204 CB CYS A 15 -3.924 4.813 -0.506 1.00 0.00 C ATOM 205 SG CYS A 15 -4.005 6.610 -0.324 1.00 0.00 S ATOM 0 H CYS A 15 -5.702 5.723 -2.557 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.886 3.100 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.865 4.370 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.997 4.562 -1.022 1.00 0.00 H new ATOM 210 N ARG A 16 -6.798 3.195 0.123 1.00 0.00 N ATOM 211 CA ARG A 16 -8.050 3.181 0.948 1.00 0.00 C ATOM 212 C ARG A 16 -7.668 3.542 2.396 1.00 0.00 C ATOM 213 O ARG A 16 -8.417 4.191 3.101 1.00 0.00 O ATOM 214 CB ARG A 16 -8.672 1.765 0.847 1.00 0.00 C ATOM 215 CG ARG A 16 -7.771 0.704 1.525 1.00 0.00 C ATOM 216 CD ARG A 16 -8.090 -0.692 0.979 1.00 0.00 C ATOM 217 NE ARG A 16 -7.667 -0.717 -0.457 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.440 -1.836 -1.096 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.583 -2.989 -0.498 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.066 -1.758 -2.342 1.00 0.00 N ATOM 0 H ARG A 16 -6.328 2.293 0.047 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.786 3.904 0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.656 1.763 1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.819 1.504 -0.201 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.722 0.941 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.924 0.723 2.604 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.562 -1.457 1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.155 -0.906 1.069 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.552 0.167 -0.953 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.875 -3.024 0.479 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.403 -3.854 -1.008 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.959 -0.846 -2.786 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.880 -2.609 -2.873 1.00 0.00 H new ATOM 234 N ARG A 17 -6.497 3.092 2.771 1.00 0.00 N ATOM 235 CA ARG A 17 -5.927 3.330 4.128 1.00 0.00 C ATOM 236 C ARG A 17 -4.462 3.746 3.938 1.00 0.00 C ATOM 237 O ARG A 17 -3.925 3.637 2.852 1.00 0.00 O ATOM 238 CB ARG A 17 -6.000 2.037 4.971 1.00 0.00 C ATOM 239 CG ARG A 17 -5.243 0.882 4.278 1.00 0.00 C ATOM 240 CD ARG A 17 -5.218 -0.361 5.166 1.00 0.00 C ATOM 241 NE ARG A 17 -4.434 -1.403 4.433 1.00 0.00 N ATOM 242 CZ ARG A 17 -3.954 -2.462 5.037 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.150 -2.645 6.316 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.278 -3.318 4.323 1.00 0.00 N ATOM 0 H ARG A 17 -5.889 2.545 2.162 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.488 4.105 4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.572 2.217 5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.042 1.755 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.722 0.646 3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.223 1.194 4.052 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.759 -0.138 6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.230 -0.711 5.369 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.268 -1.286 3.433 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.681 -1.960 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.772 -3.473 6.777 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.137 -3.152 3.326 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.890 -4.154 4.761 1.00 0.00 H new ATOM 258 N ASP A 18 -3.860 4.206 5.001 1.00 0.00 N ATOM 259 CA ASP A 18 -2.443 4.647 4.968 1.00 0.00 C ATOM 260 C ASP A 18 -1.488 3.593 4.401 1.00 0.00 C ATOM 261 O ASP A 18 -0.748 3.852 3.471 1.00 0.00 O ATOM 262 CB ASP A 18 -2.081 5.025 6.401 1.00 0.00 C ATOM 263 CG ASP A 18 -2.955 6.215 6.835 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.564 7.326 6.513 1.00 0.00 O ATOM 265 OD2 ASP A 18 -3.968 5.947 7.460 1.00 0.00 O ATOM 0 H ASP A 18 -4.307 4.295 5.914 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.336 5.493 4.290 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.240 4.177 7.067 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.025 5.288 6.467 1.00 0.00 H new ATOM 270 N SER A 19 -1.545 2.429 4.986 1.00 0.00 N ATOM 271 CA SER A 19 -0.673 1.298 4.548 1.00 0.00 C ATOM 272 C SER A 19 -1.073 0.675 3.200 1.00 0.00 C ATOM 273 O SER A 19 -0.452 -0.268 2.750 1.00 0.00 O ATOM 274 CB SER A 19 -0.714 0.252 5.646 1.00 0.00 C ATOM 275 OG SER A 19 -2.078 -0.139 5.738 1.00 0.00 O ATOM 0 H SER A 19 -2.169 2.208 5.762 1.00 0.00 H new ATOM 0 HA SER A 19 0.332 1.687 4.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.076 -0.598 5.404 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.357 0.660 6.592 1.00 0.00 H new ATOM 0 HG SER A 19 -2.176 -0.821 6.435 1.00 0.00 H new ATOM 281 N ASP A 20 -2.095 1.224 2.598 1.00 0.00 N ATOM 282 CA ASP A 20 -2.572 0.695 1.275 1.00 0.00 C ATOM 283 C ASP A 20 -1.612 1.161 0.174 1.00 0.00 C ATOM 284 O ASP A 20 -1.654 0.680 -0.942 1.00 0.00 O ATOM 285 CB ASP A 20 -3.978 1.226 0.963 1.00 0.00 C ATOM 286 CG ASP A 20 -4.691 0.273 -0.019 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.910 -0.856 0.395 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.981 0.711 -1.120 1.00 0.00 O ATOM 0 H ASP A 20 -2.624 2.017 2.961 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.602 -0.394 1.319 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.556 1.314 1.883 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.912 2.225 0.531 1.00 0.00 H new ATOM 293 N CYS A 21 -0.777 2.095 0.550 1.00 0.00 N ATOM 294 CA CYS A 21 0.233 2.671 -0.379 1.00 0.00 C ATOM 295 C CYS A 21 1.514 1.809 -0.282 1.00 0.00 C ATOM 296 O CYS A 21 1.795 1.306 0.791 1.00 0.00 O ATOM 297 CB CYS A 21 0.547 4.081 0.041 1.00 0.00 C ATOM 298 SG CYS A 21 1.764 4.829 -1.059 1.00 0.00 S ATOM 0 H CYS A 21 -0.755 2.491 1.490 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.146 2.678 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.366 4.677 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.926 4.084 1.063 1.00 0.00 H new ATOM 303 N PRO A 22 2.262 1.646 -1.355 1.00 0.00 N ATOM 304 CA PRO A 22 3.538 0.864 -1.318 1.00 0.00 C ATOM 305 C PRO A 22 4.595 1.614 -0.487 1.00 0.00 C ATOM 306 O PRO A 22 4.448 2.794 -0.244 1.00 0.00 O ATOM 307 CB PRO A 22 3.960 0.689 -2.779 1.00 0.00 C ATOM 308 CG PRO A 22 2.862 1.336 -3.650 1.00 0.00 C ATOM 309 CD PRO A 22 1.978 2.186 -2.724 1.00 0.00 C ATOM 0 HA PRO A 22 3.419 -0.109 -0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.925 1.163 -2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.073 -0.367 -3.023 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.306 1.955 -4.430 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.269 0.570 -4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.228 3.245 -2.795 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.923 2.089 -2.980 1.00 0.00 H new ATOM 317 N GLY A 23 5.626 0.920 -0.071 1.00 0.00 N ATOM 318 CA GLY A 23 6.701 1.579 0.745 1.00 0.00 C ATOM 319 C GLY A 23 6.254 1.882 2.171 1.00 0.00 C ATOM 320 O GLY A 23 5.303 1.312 2.670 1.00 0.00 O ATOM 0 H GLY A 23 5.772 -0.072 -0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.578 0.932 0.773 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.004 2.506 0.259 1.00 0.00 H new ATOM 324 N ALA A 24 6.979 2.791 2.774 1.00 0.00 N ATOM 325 CA ALA A 24 6.687 3.217 4.177 1.00 0.00 C ATOM 326 C ALA A 24 5.626 4.335 4.143 1.00 0.00 C ATOM 327 O ALA A 24 5.442 5.074 5.092 1.00 0.00 O ATOM 328 CB ALA A 24 8.000 3.707 4.788 1.00 0.00 C ATOM 0 H ALA A 24 7.775 3.264 2.345 1.00 0.00 H new ATOM 0 HA ALA A 24 6.293 2.399 4.780 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.826 4.027 5.815 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.730 2.898 4.779 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.381 4.546 4.206 1.00 0.00 H new ATOM 334 N CYS A 25 4.962 4.398 3.017 1.00 0.00 N ATOM 335 CA CYS A 25 3.890 5.400 2.758 1.00 0.00 C ATOM 336 C CYS A 25 2.660 5.319 3.669 1.00 0.00 C ATOM 337 O CYS A 25 2.457 4.382 4.417 1.00 0.00 O ATOM 338 CB CYS A 25 3.415 5.240 1.324 1.00 0.00 C ATOM 339 SG CYS A 25 4.598 5.492 -0.020 1.00 0.00 S ATOM 0 H CYS A 25 5.130 3.766 2.234 1.00 0.00 H new ATOM 0 HA CYS A 25 4.350 6.367 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.009 4.234 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.589 5.934 1.171 1.00 0.00 H new ATOM 0 HG CYS A 25 5.051 4.341 -0.421 1.00 0.00 H new ATOM 344 N ILE A 26 1.890 6.365 3.529 1.00 0.00 N ATOM 345 CA ILE A 26 0.616 6.557 4.273 1.00 0.00 C ATOM 346 C ILE A 26 -0.401 6.959 3.191 1.00 0.00 C ATOM 347 O ILE A 26 -0.120 6.807 2.015 1.00 0.00 O ATOM 348 CB ILE A 26 0.765 7.683 5.358 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.474 8.983 4.851 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.461 7.094 6.604 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.019 8.866 4.810 1.00 0.00 C ATOM 0 H ILE A 26 2.108 7.133 2.894 1.00 0.00 H new ATOM 0 HA ILE A 26 0.310 5.661 4.814 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.240 8.016 5.616 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.109 9.221 3.852 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.197 9.815 5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.568 7.870 7.362 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.861 6.277 7.004 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.446 6.719 6.327 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.445 9.802 4.449 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.395 8.658 5.812 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.305 8.055 4.140 1.00 0.00 H new ATOM 363 N CYS A 27 -1.545 7.453 3.587 1.00 0.00 N ATOM 364 CA CYS A 27 -2.576 7.859 2.578 1.00 0.00 C ATOM 365 C CYS A 27 -3.177 9.234 2.843 1.00 0.00 C ATOM 366 O CYS A 27 -3.580 9.532 3.951 1.00 0.00 O ATOM 367 CB CYS A 27 -3.671 6.799 2.585 1.00 0.00 C ATOM 368 SG CYS A 27 -5.015 6.945 1.389 1.00 0.00 S ATOM 0 H CYS A 27 -1.812 7.594 4.561 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.091 7.932 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.196 5.830 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.113 6.785 3.581 1.00 0.00 H new ATOM 373 N ARG A 28 -3.212 10.025 1.798 1.00 0.00 N ATOM 374 CA ARG A 28 -3.782 11.407 1.917 1.00 0.00 C ATOM 375 C ARG A 28 -5.289 11.422 1.663 1.00 0.00 C ATOM 376 O ARG A 28 -5.873 10.464 1.194 1.00 0.00 O ATOM 377 CB ARG A 28 -3.080 12.342 0.921 1.00 0.00 C ATOM 378 CG ARG A 28 -1.589 12.421 1.313 1.00 0.00 C ATOM 379 CD ARG A 28 -0.816 13.425 0.436 1.00 0.00 C ATOM 380 NE ARG A 28 -0.700 12.876 -0.950 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.525 13.197 -1.914 1.00 0.00 C ATOM 382 NH1 ARG A 28 -2.510 14.031 -1.709 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.322 12.654 -3.082 1.00 0.00 N ATOM 0 H ARG A 28 -2.872 9.776 0.869 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.612 11.753 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.187 11.966 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.533 13.333 0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.504 12.713 2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.136 11.434 1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.333 14.385 0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.175 13.604 0.854 1.00 0.00 H new ATOM 0 HE ARG A 28 0.056 12.222 -1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.645 14.443 -0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.143 14.270 -2.472 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.545 12.007 -3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.941 12.876 -3.862 1.00 0.00 H new ATOM 397 N GLY A 29 -5.847 12.555 1.995 1.00 0.00 N ATOM 398 CA GLY A 29 -7.314 12.799 1.844 1.00 0.00 C ATOM 399 C GLY A 29 -7.806 12.810 0.397 1.00 0.00 C ATOM 400 O GLY A 29 -8.999 12.766 0.166 1.00 0.00 O ATOM 0 H GLY A 29 -5.331 13.347 2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.856 12.030 2.394 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.561 13.755 2.306 1.00 0.00 H new ATOM 404 N ASN A 30 -6.889 12.863 -0.536 1.00 0.00 N ATOM 405 CA ASN A 30 -7.306 12.877 -1.976 1.00 0.00 C ATOM 406 C ASN A 30 -7.662 11.467 -2.483 1.00 0.00 C ATOM 407 O ASN A 30 -8.170 11.319 -3.578 1.00 0.00 O ATOM 408 CB ASN A 30 -6.159 13.465 -2.841 1.00 0.00 C ATOM 409 CG ASN A 30 -4.902 12.605 -2.869 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.706 11.714 -1.949 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -4.077 12.742 -3.750 1.00 0.00 N flip ATOM 0 H ASN A 30 -5.883 12.897 -0.370 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.198 13.497 -2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.519 13.598 -3.861 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.902 14.454 -2.462 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.221 13.440 -4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.240 12.159 -3.760 1.00 0.00 H new ATOM 418 N GLY A 31 -7.384 10.482 -1.666 1.00 0.00 N ATOM 419 CA GLY A 31 -7.677 9.060 -2.032 1.00 0.00 C ATOM 420 C GLY A 31 -6.468 8.433 -2.736 1.00 0.00 C ATOM 421 O GLY A 31 -6.612 7.495 -3.496 1.00 0.00 O ATOM 0 H GLY A 31 -6.960 10.604 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.921 8.489 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.549 9.017 -2.684 1.00 0.00 H new ATOM 425 N TYR A 32 -5.316 8.985 -2.450 1.00 0.00 N ATOM 426 CA TYR A 32 -4.028 8.506 -3.043 1.00 0.00 C ATOM 427 C TYR A 32 -2.933 8.618 -1.991 1.00 0.00 C ATOM 428 O TYR A 32 -3.057 9.367 -1.041 1.00 0.00 O ATOM 429 CB TYR A 32 -3.590 9.363 -4.249 1.00 0.00 C ATOM 430 CG TYR A 32 -4.572 9.267 -5.424 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.770 9.953 -5.403 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.265 8.492 -6.525 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.645 9.866 -6.465 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.138 8.403 -7.586 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.335 9.090 -7.564 1.00 0.00 C ATOM 436 OH TYR A 32 -7.210 8.998 -8.626 1.00 0.00 O ATOM 0 H TYR A 32 -5.212 9.772 -1.810 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.182 7.479 -3.374 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.501 10.404 -3.938 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.601 9.043 -4.578 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.024 10.562 -4.548 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.331 7.950 -6.554 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.579 10.408 -6.437 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.885 7.792 -8.440 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.831 8.411 -9.313 1.00 0.00 H new ATOM 446 N CYS A 33 -1.906 7.845 -2.226 1.00 0.00 N ATOM 447 CA CYS A 33 -0.694 7.778 -1.340 1.00 0.00 C ATOM 448 C CYS A 33 -0.226 9.114 -0.720 1.00 0.00 C ATOM 449 O CYS A 33 -0.626 10.178 -1.149 1.00 0.00 O ATOM 450 CB CYS A 33 0.464 7.182 -2.164 1.00 0.00 C ATOM 451 SG CYS A 33 0.560 5.427 -2.558 1.00 0.00 S ATOM 0 H CYS A 33 -1.852 7.226 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.986 7.163 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.481 7.717 -3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.385 7.436 -1.639 1.00 0.00 H new ATOM 456 N GLY A 34 0.623 8.999 0.278 1.00 0.00 N ATOM 457 CA GLY A 34 1.164 10.206 0.981 1.00 0.00 C ATOM 458 C GLY A 34 2.549 10.017 1.584 1.00 0.00 C ATOM 459 O GLY A 34 2.934 8.911 1.905 1.00 0.00 O ATOM 0 H GLY A 34 0.967 8.109 0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.199 11.036 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.472 10.490 1.774 1.00 0.00 H new