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+ -164:sc= 0.583! (180deg=0.15!) USER MOD Set 1.2: A 32 TYR OH : rot 150:sc= -0.0432 USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.0501 (180deg=-0.338) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0113 USER MOD Single : A 25 CYS SG : rot 170:sc= -0.366 USER MOD Single : A 30 ASN :FLIP amide:sc= -5.12! C(o=-7.9!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 -1.036 6.387 -7.293 1.00 0.00 N ATOM 157 CA LYS A 13 -1.688 5.116 -6.852 1.00 0.00 C ATOM 158 C LYS A 13 -2.765 5.426 -5.810 1.00 0.00 C ATOM 159 O LYS A 13 -2.582 6.300 -4.987 1.00 0.00 O ATOM 160 CB LYS A 13 -0.624 4.190 -6.236 1.00 0.00 C ATOM 161 CG LYS A 13 0.427 3.819 -7.309 1.00 0.00 C ATOM 162 CD LYS A 13 1.544 2.926 -6.705 1.00 0.00 C ATOM 163 CE LYS A 13 0.978 1.584 -6.186 1.00 0.00 C ATOM 164 NZ LYS A 13 0.258 0.866 -7.275 1.00 0.00 N ATOM 0 HA LYS A 13 -2.150 4.625 -7.708 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.140 4.685 -5.395 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.095 3.287 -5.847 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.058 3.295 -8.133 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.866 4.727 -7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.305 2.733 -7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.033 3.456 -5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.789 0.963 -5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.300 1.766 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.107 -0.125 -6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.661 1.323 -7.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.825 0.898 -8.146 1.00 0.00 H new ATOM 178 N LYS A 14 -3.856 4.705 -5.877 1.00 0.00 N ATOM 179 CA LYS A 14 -4.976 4.920 -4.911 1.00 0.00 C ATOM 180 C LYS A 14 -4.657 4.302 -3.546 1.00 0.00 C ATOM 181 O LYS A 14 -3.895 3.359 -3.442 1.00 0.00 O ATOM 182 CB LYS A 14 -6.262 4.261 -5.417 1.00 0.00 C ATOM 183 CG LYS A 14 -6.763 4.849 -6.752 1.00 0.00 C ATOM 184 CD LYS A 14 -7.303 6.281 -6.541 1.00 0.00 C ATOM 185 CE LYS A 14 -7.983 6.763 -7.836 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.007 6.791 -8.965 1.00 0.00 N ATOM 0 H LYS A 14 -4.020 3.971 -6.566 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.106 5.998 -4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.090 3.192 -5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.041 4.374 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.950 4.863 -7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.548 4.215 -7.164 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.015 6.296 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.488 6.953 -6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.814 6.103 -8.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.400 7.758 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.394 7.361 -9.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.112 7.210 -8.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.834 5.821 -9.299 1.00 0.00 H new ATOM 200 N CYS A 15 -5.270 4.877 -2.547 1.00 0.00 N ATOM 201 CA CYS A 15 -5.084 4.399 -1.145 1.00 0.00 C ATOM 202 C CYS A 15 -6.416 4.489 -0.391 1.00 0.00 C ATOM 203 O CYS A 15 -6.991 5.554 -0.270 1.00 0.00 O ATOM 204 CB CYS A 15 -4.033 5.259 -0.441 1.00 0.00 C ATOM 205 SG CYS A 15 -4.398 6.992 -0.073 1.00 0.00 S ATOM 0 H CYS A 15 -5.903 5.671 -2.644 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.747 3.363 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.789 4.770 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.131 5.238 -1.053 1.00 0.00 H new ATOM 210 N ARG A 16 -6.867 3.356 0.088 1.00 0.00 N ATOM 211 CA ARG A 16 -8.157 3.292 0.850 1.00 0.00 C ATOM 212 C ARG A 16 -7.877 3.546 2.338 1.00 0.00 C ATOM 213 O ARG A 16 -8.652 4.193 3.016 1.00 0.00 O ATOM 214 CB ARG A 16 -8.789 1.895 0.642 1.00 0.00 C ATOM 215 CG ARG A 16 -9.519 1.798 -0.733 1.00 0.00 C ATOM 216 CD ARG A 16 -8.593 2.081 -1.942 1.00 0.00 C ATOM 217 NE ARG A 16 -7.465 1.099 -1.949 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.597 -0.101 -2.462 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.732 -0.483 -2.986 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.568 -0.902 -2.438 1.00 0.00 N ATOM 0 H ARG A 16 -6.391 2.460 -0.017 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.851 4.052 0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.013 1.131 0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.496 1.691 1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.948 0.802 -0.839 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.348 2.505 -0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.158 2.008 -2.871 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.204 3.097 -1.885 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.569 1.370 -1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.528 0.155 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.822 -1.419 -3.382 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.688 -0.590 -2.027 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.643 -1.841 -2.830 1.00 0.00 H new ATOM 234 N ARG A 17 -6.767 3.019 2.784 1.00 0.00 N ATOM 235 CA ARG A 17 -6.319 3.161 4.202 1.00 0.00 C ATOM 236 C ARG A 17 -4.843 3.566 4.178 1.00 0.00 C ATOM 237 O ARG A 17 -4.191 3.474 3.155 1.00 0.00 O ATOM 238 CB ARG A 17 -6.462 1.817 4.957 1.00 0.00 C ATOM 239 CG ARG A 17 -5.642 0.708 4.255 1.00 0.00 C ATOM 240 CD ARG A 17 -5.597 -0.571 5.088 1.00 0.00 C ATOM 241 NE ARG A 17 -4.691 -1.518 4.365 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.114 -2.528 4.966 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.313 -2.754 6.238 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.336 -3.296 4.254 1.00 0.00 N ATOM 0 H ARG A 17 -6.130 2.476 2.202 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.929 3.907 4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.121 1.933 5.986 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.512 1.528 5.001 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.080 0.493 3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.627 1.063 4.077 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.224 -0.367 6.092 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.594 -0.997 5.199 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.517 -1.372 3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.925 -2.140 6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.857 -3.545 6.693 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.194 -3.100 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.870 -4.092 4.688 1.00 0.00 H new ATOM 258 N ASP A 18 -4.359 4.000 5.311 1.00 0.00 N ATOM 259 CA ASP A 18 -2.944 4.424 5.426 1.00 0.00 C ATOM 260 C ASP A 18 -1.978 3.380 4.866 1.00 0.00 C ATOM 261 O ASP A 18 -1.151 3.682 4.029 1.00 0.00 O ATOM 262 CB ASP A 18 -2.681 4.688 6.906 1.00 0.00 C ATOM 263 CG ASP A 18 -3.195 6.091 7.266 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.421 7.014 7.063 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.325 6.161 7.719 1.00 0.00 O ATOM 0 H ASP A 18 -4.898 4.078 6.173 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.774 5.322 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.181 3.936 7.517 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.614 4.613 7.118 1.00 0.00 H new ATOM 270 N SER A 19 -2.127 2.174 5.344 1.00 0.00 N ATOM 271 CA SER A 19 -1.246 1.062 4.885 1.00 0.00 C ATOM 272 C SER A 19 -1.734 0.345 3.621 1.00 0.00 C ATOM 273 O SER A 19 -1.537 -0.841 3.432 1.00 0.00 O ATOM 274 CB SER A 19 -1.133 0.107 6.036 1.00 0.00 C ATOM 275 OG SER A 19 -2.454 -0.345 6.308 1.00 0.00 O ATOM 0 H SER A 19 -2.826 1.910 6.038 1.00 0.00 H new ATOM 0 HA SER A 19 -0.281 1.477 4.595 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.479 -0.729 5.786 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.702 0.598 6.909 1.00 0.00 H new ATOM 0 HG SER A 19 -2.436 -0.977 7.056 1.00 0.00 H new ATOM 281 N ASP A 20 -2.365 1.127 2.797 1.00 0.00 N ATOM 282 CA ASP A 20 -2.914 0.616 1.499 1.00 0.00 C ATOM 283 C ASP A 20 -1.844 0.873 0.433 1.00 0.00 C ATOM 284 O ASP A 20 -1.853 0.279 -0.628 1.00 0.00 O ATOM 285 CB ASP A 20 -4.179 1.376 1.131 1.00 0.00 C ATOM 286 CG ASP A 20 -4.901 0.700 -0.046 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.517 0.978 -1.172 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.804 -0.065 0.251 1.00 0.00 O ATOM 0 H ASP A 20 -2.530 2.119 2.965 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.159 -0.443 1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.844 1.422 1.993 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.927 2.403 0.867 1.00 0.00 H new ATOM 293 N CYS A 21 -0.950 1.764 0.776 1.00 0.00 N ATOM 294 CA CYS A 21 0.155 2.140 -0.140 1.00 0.00 C ATOM 295 C CYS A 21 1.385 1.227 0.057 1.00 0.00 C ATOM 296 O CYS A 21 1.591 0.744 1.154 1.00 0.00 O ATOM 297 CB CYS A 21 0.551 3.565 0.138 1.00 0.00 C ATOM 298 SG CYS A 21 1.646 4.165 -1.158 1.00 0.00 S ATOM 0 H CYS A 21 -0.944 2.253 1.671 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.193 2.027 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.338 4.194 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.049 3.630 1.105 1.00 0.00 H new ATOM 303 N PRO A 22 2.172 1.007 -0.980 1.00 0.00 N ATOM 304 CA PRO A 22 3.491 0.316 -0.849 1.00 0.00 C ATOM 305 C PRO A 22 4.533 1.277 -0.247 1.00 0.00 C ATOM 306 O PRO A 22 4.296 2.466 -0.154 1.00 0.00 O ATOM 307 CB PRO A 22 3.857 -0.138 -2.265 1.00 0.00 C ATOM 308 CG PRO A 22 2.766 0.405 -3.212 1.00 0.00 C ATOM 309 CD PRO A 22 1.899 1.382 -2.406 1.00 0.00 C ATOM 0 HA PRO A 22 3.455 -0.540 -0.175 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.838 0.242 -2.550 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.908 -1.225 -2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.217 0.908 -4.067 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.159 -0.411 -3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.171 2.418 -2.607 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.842 1.277 -2.652 1.00 0.00 H new ATOM 317 N GLY A 23 5.659 0.731 0.143 1.00 0.00 N ATOM 318 CA GLY A 23 6.744 1.571 0.744 1.00 0.00 C ATOM 319 C GLY A 23 6.399 2.010 2.160 1.00 0.00 C ATOM 320 O GLY A 23 5.555 1.428 2.814 1.00 0.00 O ATOM 0 H GLY A 23 5.875 -0.263 0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.677 1.007 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.911 2.450 0.121 1.00 0.00 H new ATOM 324 N ALA A 24 7.083 3.043 2.581 1.00 0.00 N ATOM 325 CA ALA A 24 6.867 3.605 3.947 1.00 0.00 C ATOM 326 C ALA A 24 5.758 4.668 3.859 1.00 0.00 C ATOM 327 O ALA A 24 5.613 5.509 4.727 1.00 0.00 O ATOM 328 CB ALA A 24 8.196 4.202 4.413 1.00 0.00 C ATOM 0 H ALA A 24 7.791 3.527 2.028 1.00 0.00 H new ATOM 0 HA ALA A 24 6.552 2.847 4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.076 4.623 5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.957 3.422 4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.504 4.987 3.722 1.00 0.00 H new ATOM 334 N CYS A 25 5.015 4.571 2.783 1.00 0.00 N ATOM 335 CA CYS A 25 3.884 5.500 2.496 1.00 0.00 C ATOM 336 C CYS A 25 2.673 5.301 3.399 1.00 0.00 C ATOM 337 O CYS A 25 2.509 4.282 4.041 1.00 0.00 O ATOM 338 CB CYS A 25 3.416 5.306 1.057 1.00 0.00 C ATOM 339 SG CYS A 25 4.583 5.665 -0.277 1.00 0.00 S ATOM 0 H CYS A 25 5.155 3.858 2.067 1.00 0.00 H new ATOM 0 HA CYS A 25 4.274 6.502 2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.094 4.270 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.536 5.931 0.906 1.00 0.00 H new ATOM 0 HG CYS A 25 4.092 5.249 -1.407 1.00 0.00 H new ATOM 344 N ILE A 26 1.866 6.330 3.393 1.00 0.00 N ATOM 345 CA ILE A 26 0.612 6.349 4.193 1.00 0.00 C ATOM 346 C ILE A 26 -0.445 6.901 3.218 1.00 0.00 C ATOM 347 O ILE A 26 -0.120 7.182 2.079 1.00 0.00 O ATOM 348 CB ILE A 26 0.773 7.267 5.464 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.995 8.245 5.405 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.870 6.329 6.683 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.340 7.618 5.807 1.00 0.00 C ATOM 0 H ILE A 26 2.031 7.178 2.852 1.00 0.00 H new ATOM 0 HA ILE A 26 0.338 5.367 4.579 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.091 7.928 5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.081 8.637 4.391 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.795 9.094 6.059 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.983 6.922 7.590 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.037 5.728 6.753 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.732 5.672 6.569 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.127 8.369 5.736 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.279 7.252 6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.569 6.788 5.139 1.00 0.00 H new ATOM 363 N CYS A 27 -1.670 7.056 3.652 1.00 0.00 N ATOM 364 CA CYS A 27 -2.721 7.579 2.719 1.00 0.00 C ATOM 365 C CYS A 27 -3.135 9.035 2.907 1.00 0.00 C ATOM 366 O CYS A 27 -3.437 9.464 4.005 1.00 0.00 O ATOM 367 CB CYS A 27 -3.940 6.680 2.856 1.00 0.00 C ATOM 368 SG CYS A 27 -5.325 6.934 1.720 1.00 0.00 S ATOM 0 H CYS A 27 -1.988 6.847 4.598 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.278 7.562 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.606 5.648 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.320 6.787 3.872 1.00 0.00 H new ATOM 373 N ARG A 28 -3.129 9.742 1.803 1.00 0.00 N ATOM 374 CA ARG A 28 -3.520 11.188 1.821 1.00 0.00 C ATOM 375 C ARG A 28 -5.047 11.331 1.802 1.00 0.00 C ATOM 376 O ARG A 28 -5.771 10.373 1.608 1.00 0.00 O ATOM 377 CB ARG A 28 -2.954 11.911 0.596 1.00 0.00 C ATOM 378 CG ARG A 28 -1.420 11.905 0.634 1.00 0.00 C ATOM 379 CD ARG A 28 -0.866 12.700 -0.557 1.00 0.00 C ATOM 380 NE ARG A 28 -1.191 11.972 -1.821 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.850 12.459 -2.990 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.226 13.604 -3.076 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.147 11.769 -4.054 1.00 0.00 N ATOM 0 H ARG A 28 -2.869 9.379 0.886 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.117 11.630 2.732 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.304 11.425 -0.315 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.320 12.938 0.570 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.069 12.341 1.569 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.051 10.880 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.299 13.700 -0.576 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.213 12.822 -0.459 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.686 11.082 -1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.000 14.127 -2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.035 13.975 -3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.632 10.876 -3.964 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.895 12.122 -4.977 1.00 0.00 H new ATOM 397 N GLY A 29 -5.472 12.550 2.005 1.00 0.00 N ATOM 398 CA GLY A 29 -6.931 12.875 2.021 1.00 0.00 C ATOM 399 C GLY A 29 -7.517 12.909 0.604 1.00 0.00 C ATOM 400 O GLY A 29 -8.722 12.914 0.439 1.00 0.00 O ATOM 0 H GLY A 29 -4.859 13.350 2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.463 12.134 2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.084 13.841 2.502 1.00 0.00 H new ATOM 404 N ASN A 30 -6.645 12.930 -0.375 1.00 0.00 N ATOM 405 CA ASN A 30 -7.095 12.964 -1.802 1.00 0.00 C ATOM 406 C ASN A 30 -7.470 11.566 -2.325 1.00 0.00 C ATOM 407 O ASN A 30 -7.979 11.438 -3.421 1.00 0.00 O ATOM 408 CB ASN A 30 -5.953 13.590 -2.653 1.00 0.00 C ATOM 409 CG ASN A 30 -4.588 12.960 -2.351 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.459 11.668 -2.400 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -3.624 13.642 -2.066 1.00 0.00 N flip ATOM 0 H ASN A 30 -5.633 12.925 -0.245 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.999 13.568 -1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.182 13.465 -3.711 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.906 14.662 -2.461 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.712 14.657 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.727 13.199 -1.869 1.00 0.00 H new ATOM 418 N GLY A 31 -7.206 10.564 -1.521 1.00 0.00 N ATOM 419 CA GLY A 31 -7.522 9.152 -1.908 1.00 0.00 C ATOM 420 C GLY A 31 -6.366 8.496 -2.670 1.00 0.00 C ATOM 421 O GLY A 31 -6.580 7.586 -3.448 1.00 0.00 O ATOM 0 H GLY A 31 -6.779 10.666 -0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.743 8.571 -1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.419 9.137 -2.527 1.00 0.00 H new ATOM 425 N TYR A 32 -5.177 8.985 -2.418 1.00 0.00 N ATOM 426 CA TYR A 32 -3.954 8.441 -3.088 1.00 0.00 C ATOM 427 C TYR A 32 -2.775 8.432 -2.114 1.00 0.00 C ATOM 428 O TYR A 32 -2.714 9.202 -1.177 1.00 0.00 O ATOM 429 CB TYR A 32 -3.497 9.298 -4.284 1.00 0.00 C ATOM 430 CG TYR A 32 -4.511 9.416 -5.428 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.639 10.200 -5.302 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.291 8.747 -6.616 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.532 10.315 -6.346 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.183 8.862 -7.660 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.309 9.647 -7.531 1.00 0.00 C ATOM 436 OH TYR A 32 -7.202 9.768 -8.577 1.00 0.00 O ATOM 0 H TYR A 32 -4.999 9.750 -1.767 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.228 7.441 -3.425 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.262 10.299 -3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.573 8.876 -4.681 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.824 10.728 -4.378 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.413 8.129 -6.728 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.411 10.932 -6.235 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.999 8.334 -8.584 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.725 9.671 -9.427 1.00 0.00 H new ATOM 446 N CYS A 33 -1.880 7.528 -2.407 1.00 0.00 N ATOM 447 CA CYS A 33 -0.628 7.328 -1.607 1.00 0.00 C ATOM 448 C CYS A 33 0.114 8.648 -1.329 1.00 0.00 C ATOM 449 O CYS A 33 -0.010 9.591 -2.086 1.00 0.00 O ATOM 450 CB CYS A 33 0.362 6.434 -2.366 1.00 0.00 C ATOM 451 SG CYS A 33 0.247 4.645 -2.527 1.00 0.00 S ATOM 0 H CYS A 33 -1.966 6.893 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.951 6.876 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.391 6.822 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.338 6.630 -1.922 1.00 0.00 H new ATOM 456 N GLY A 34 0.863 8.660 -0.252 1.00 0.00 N ATOM 457 CA GLY A 34 1.637 9.882 0.119 1.00 0.00 C ATOM 458 C GLY A 34 1.695 10.150 1.615 1.00 0.00 C ATOM 459 O GLY A 34 2.120 9.294 2.363 1.00 0.00 O ATOM 0 H GLY A 34 0.970 7.872 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.654 9.784 -0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.193 10.745 -0.377 1.00 0.00 H new