USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 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+ -127:sc= 0.27 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0411 K(o=-0.041,f=-2) USER MOD Single : A 32 TYR OH : rot 180:sc=-0.00256 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 3.667 -7.838 5.115 1.00 0.00 N ATOM 157 CA LYS A 13 2.428 -8.617 4.972 1.00 0.00 C ATOM 158 C LYS A 13 2.322 -9.187 3.549 1.00 0.00 C ATOM 159 O LYS A 13 2.251 -8.424 2.579 1.00 0.00 O ATOM 160 CB LYS A 13 1.217 -7.733 5.323 1.00 0.00 C ATOM 161 CG LYS A 13 -0.113 -8.496 5.213 1.00 0.00 C ATOM 162 CD LYS A 13 -1.348 -7.622 5.453 1.00 0.00 C ATOM 163 CE LYS A 13 -1.479 -7.140 6.902 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.779 -6.452 7.114 1.00 0.00 N ATOM 0 HA LYS A 13 2.443 -9.460 5.663 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.331 -7.350 6.337 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.195 -6.870 4.657 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.183 -8.944 4.222 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.113 -9.314 5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.305 -6.756 4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.241 -8.186 5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.397 -7.989 7.581 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.660 -6.461 7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.611 -5.514 7.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.267 -6.343 6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.370 -7.016 7.758 1.00 0.00 H new ATOM 178 N LYS A 14 2.313 -10.518 3.418 1.00 0.00 N ATOM 179 CA LYS A 14 1.980 -11.206 2.163 1.00 0.00 C ATOM 180 C LYS A 14 0.497 -11.003 1.849 1.00 0.00 C ATOM 181 O LYS A 14 -0.343 -11.027 2.751 1.00 0.00 O ATOM 182 CB LYS A 14 2.261 -12.713 2.255 1.00 0.00 C ATOM 183 CG LYS A 14 3.756 -13.043 2.323 1.00 0.00 C ATOM 184 CD LYS A 14 3.970 -14.562 2.397 1.00 0.00 C ATOM 185 CE LYS A 14 5.467 -14.881 2.439 1.00 0.00 C ATOM 186 NZ LYS A 14 5.713 -16.347 2.516 1.00 0.00 N ATOM 0 H LYS A 14 2.538 -11.153 4.184 1.00 0.00 H new ATOM 0 HA LYS A 14 2.603 -10.783 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.766 -13.116 3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.824 -13.211 1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.263 -12.641 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.201 -12.564 3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.480 -14.963 3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.512 -15.044 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.951 -14.477 1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.920 -14.390 3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.737 -16.526 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.272 -16.728 3.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.302 -16.812 1.682 1.00 0.00 H new ATOM 200 N CYS A 15 0.173 -10.837 0.575 1.00 0.00 N ATOM 201 CA CYS A 15 -1.194 -10.577 0.103 1.00 0.00 C ATOM 202 C CYS A 15 -1.544 -11.264 -1.230 1.00 0.00 C ATOM 203 O CYS A 15 -0.685 -11.810 -1.932 1.00 0.00 O ATOM 204 CB CYS A 15 -1.381 -9.056 0.007 1.00 0.00 C ATOM 205 SG CYS A 15 -0.262 -8.251 -1.170 1.00 0.00 S ATOM 0 H CYS A 15 0.859 -10.879 -0.179 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.885 -11.014 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.410 -8.844 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.231 -8.618 0.994 1.00 0.00 H new ATOM 210 N ARG A 16 -2.831 -11.190 -1.586 1.00 0.00 N ATOM 211 CA ARG A 16 -3.429 -11.589 -2.873 1.00 0.00 C ATOM 212 C ARG A 16 -4.420 -10.538 -3.414 1.00 0.00 C ATOM 213 O ARG A 16 -4.753 -10.564 -4.600 1.00 0.00 O ATOM 214 CB ARG A 16 -4.076 -12.977 -2.687 1.00 0.00 C ATOM 215 CG ARG A 16 -4.472 -13.660 -4.006 1.00 0.00 C ATOM 216 CD ARG A 16 -4.932 -15.102 -3.751 1.00 0.00 C ATOM 217 NE ARG A 16 -5.295 -15.780 -5.010 1.00 0.00 N ATOM 218 CZ ARG A 16 -5.672 -17.037 -5.156 1.00 0.00 C ATOM 219 NH1 ARG A 16 -5.780 -17.854 -4.145 1.00 0.00 N ATOM 220 NH2 ARG A 16 -5.954 -17.509 -6.338 1.00 0.00 N ATOM 0 H ARG A 16 -3.533 -10.826 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.652 -11.651 -3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.381 -13.622 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.963 -12.873 -2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.272 -13.097 -4.487 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.624 -13.659 -4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.137 -15.657 -3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.789 -15.099 -3.077 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.250 -15.217 -5.859 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.570 -17.528 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.074 -18.819 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.884 -16.906 -7.158 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.245 -18.481 -6.443 1.00 0.00 H new ATOM 234 N ARG A 17 -4.853 -9.589 -2.572 1.00 0.00 N ATOM 235 CA ARG A 17 -5.808 -8.500 -2.862 1.00 0.00 C ATOM 236 C ARG A 17 -5.237 -7.167 -2.395 1.00 0.00 C ATOM 237 O ARG A 17 -4.545 -7.123 -1.382 1.00 0.00 O ATOM 238 CB ARG A 17 -7.122 -8.730 -2.087 1.00 0.00 C ATOM 239 CG ARG A 17 -7.710 -10.148 -2.166 1.00 0.00 C ATOM 240 CD ARG A 17 -8.962 -10.279 -1.287 1.00 0.00 C ATOM 241 NE ARG A 17 -8.631 -10.119 0.142 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.447 -9.924 1.157 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.744 -9.895 1.028 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.939 -9.745 2.339 1.00 0.00 N ATOM 0 H ARG A 17 -4.527 -9.556 -1.606 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.989 -8.488 -3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.950 -8.487 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.868 -8.027 -2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.962 -10.383 -3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.961 -10.873 -1.848 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.695 -9.527 -1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.423 -11.253 -1.449 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.639 -10.166 0.374 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.168 -10.027 0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.334 -9.741 1.845 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.927 -9.757 2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.552 -9.592 3.140 1.00 0.00 H new ATOM 258 N ASP A 18 -5.621 -6.058 -3.021 1.00 0.00 N ATOM 259 CA ASP A 18 -5.304 -4.721 -2.486 1.00 0.00 C ATOM 260 C ASP A 18 -5.995 -4.464 -1.126 1.00 0.00 C ATOM 261 O ASP A 18 -5.499 -3.693 -0.305 1.00 0.00 O ATOM 262 CB ASP A 18 -5.697 -3.636 -3.496 1.00 0.00 C ATOM 263 CG ASP A 18 -4.996 -3.823 -4.850 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.743 -3.819 -4.877 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.695 -3.979 -5.881 1.00 0.00 O ATOM 0 H ASP A 18 -6.149 -6.049 -3.894 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.228 -4.682 -2.319 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.777 -3.652 -3.643 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.445 -2.656 -3.091 1.00 0.00 H new ATOM 270 N SER A 19 -7.104 -5.169 -0.863 1.00 0.00 N ATOM 271 CA SER A 19 -7.886 -5.153 0.384 1.00 0.00 C ATOM 272 C SER A 19 -7.147 -5.774 1.576 1.00 0.00 C ATOM 273 O SER A 19 -7.487 -5.495 2.726 1.00 0.00 O ATOM 274 CB SER A 19 -9.195 -5.929 0.182 1.00 0.00 C ATOM 275 OG SER A 19 -9.906 -5.473 -0.958 1.00 0.00 O ATOM 0 H SER A 19 -7.504 -5.803 -1.555 1.00 0.00 H new ATOM 0 HA SER A 19 -8.069 -4.103 0.614 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.975 -6.991 0.073 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.821 -5.823 1.068 1.00 0.00 H new ATOM 0 HG SER A 19 -10.733 -5.990 -1.057 1.00 0.00 H new ATOM 281 N ASP A 20 -6.127 -6.603 1.323 1.00 0.00 N ATOM 282 CA ASP A 20 -5.257 -7.177 2.362 1.00 0.00 C ATOM 283 C ASP A 20 -4.365 -6.123 3.051 1.00 0.00 C ATOM 284 O ASP A 20 -3.955 -6.309 4.200 1.00 0.00 O ATOM 285 CB ASP A 20 -4.366 -8.246 1.712 1.00 0.00 C ATOM 286 CG ASP A 20 -5.136 -9.466 1.189 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.228 -9.792 1.716 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.639 -10.112 0.240 1.00 0.00 O ATOM 0 H ASP A 20 -5.878 -6.899 0.379 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.898 -7.603 3.134 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.817 -7.794 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.627 -8.580 2.440 1.00 0.00 H new ATOM 293 N CYS A 21 -4.064 -5.017 2.362 1.00 0.00 N ATOM 294 CA CYS A 21 -3.064 -4.026 2.764 1.00 0.00 C ATOM 295 C CYS A 21 -3.677 -2.755 3.408 1.00 0.00 C ATOM 296 O CYS A 21 -4.824 -2.402 3.110 1.00 0.00 O ATOM 297 CB CYS A 21 -2.228 -3.699 1.520 1.00 0.00 C ATOM 298 SG CYS A 21 -1.438 -5.140 0.752 1.00 0.00 S ATOM 0 H CYS A 21 -4.524 -4.781 1.483 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.437 -4.444 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.869 -3.215 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.457 -2.979 1.794 1.00 0.00 H new ATOM 303 N PRO A 22 -2.936 -2.051 4.293 1.00 0.00 N ATOM 304 CA PRO A 22 -3.448 -0.903 5.055 1.00 0.00 C ATOM 305 C PRO A 22 -3.461 0.416 4.257 1.00 0.00 C ATOM 306 O PRO A 22 -2.897 0.517 3.166 1.00 0.00 O ATOM 307 CB PRO A 22 -2.514 -0.806 6.268 1.00 0.00 C ATOM 308 CG PRO A 22 -1.173 -1.264 5.703 1.00 0.00 C ATOM 309 CD PRO A 22 -1.587 -2.382 4.745 1.00 0.00 C ATOM 0 HA PRO A 22 -4.493 -1.055 5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.462 0.211 6.658 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.847 -1.444 7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.653 -0.458 5.186 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.504 -1.625 6.485 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.899 -2.447 3.902 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.571 -3.350 5.246 1.00 0.00 H new ATOM 317 N GLY A 23 -4.067 1.455 4.849 1.00 0.00 N ATOM 318 CA GLY A 23 -4.089 2.853 4.391 1.00 0.00 C ATOM 319 C GLY A 23 -4.352 3.034 2.890 1.00 0.00 C ATOM 320 O GLY A 23 -5.478 2.840 2.423 1.00 0.00 O ATOM 0 H GLY A 23 -4.589 1.334 5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.856 3.391 4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.133 3.316 4.637 1.00 0.00 H new ATOM 324 N ALA A 24 -3.309 3.402 2.141 1.00 0.00 N ATOM 325 CA ALA A 24 -3.314 3.615 0.692 1.00 0.00 C ATOM 326 C ALA A 24 -2.359 2.663 -0.065 1.00 0.00 C ATOM 327 O ALA A 24 -2.061 2.898 -1.240 1.00 0.00 O ATOM 328 CB ALA A 24 -2.993 5.091 0.427 1.00 0.00 C ATOM 0 H ALA A 24 -2.390 3.568 2.551 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.303 3.375 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.991 5.276 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.748 5.718 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.012 5.330 0.838 1.00 0.00 H new ATOM 334 N CYS A 25 -1.864 1.602 0.585 1.00 0.00 N ATOM 335 CA CYS A 25 -1.075 0.551 -0.055 1.00 0.00 C ATOM 336 C CYS A 25 -1.856 -0.181 -1.170 1.00 0.00 C ATOM 337 O CYS A 25 -3.084 -0.101 -1.282 1.00 0.00 O ATOM 338 CB CYS A 25 -0.637 -0.480 1.000 1.00 0.00 C ATOM 339 SG CYS A 25 0.354 0.057 2.421 1.00 0.00 S ATOM 0 H CYS A 25 -2.004 1.451 1.584 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.211 1.033 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.539 -0.950 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.072 -1.256 0.483 1.00 0.00 H new ATOM 0 HG CYS A 25 0.610 -0.965 3.183 1.00 0.00 H new ATOM 344 N ILE A 26 -1.123 -0.987 -1.935 1.00 0.00 N ATOM 345 CA ILE A 26 -1.586 -1.956 -2.936 1.00 0.00 C ATOM 346 C ILE A 26 -0.925 -3.315 -2.681 1.00 0.00 C ATOM 347 O ILE A 26 0.063 -3.400 -1.947 1.00 0.00 O ATOM 348 CB ILE A 26 -1.268 -1.463 -4.371 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.243 -1.223 -4.609 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.074 -0.196 -4.702 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.635 -1.337 -6.088 1.00 0.00 C ATOM 0 H ILE A 26 -0.105 -0.982 -1.868 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.667 -2.060 -2.848 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.567 -2.265 -5.046 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.512 -0.233 -4.241 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.817 -1.945 -4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.836 0.133 -5.713 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.140 -0.414 -4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.819 0.593 -3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.705 -1.159 -6.196 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.395 -2.336 -6.452 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.084 -0.597 -6.668 1.00 0.00 H new ATOM 363 N CYS A 27 -1.423 -4.370 -3.318 1.00 0.00 N ATOM 364 CA CYS A 27 -0.769 -5.674 -3.363 1.00 0.00 C ATOM 365 C CYS A 27 0.104 -5.769 -4.624 1.00 0.00 C ATOM 366 O CYS A 27 -0.402 -5.827 -5.751 1.00 0.00 O ATOM 367 CB CYS A 27 -1.821 -6.782 -3.276 1.00 0.00 C ATOM 368 SG CYS A 27 -1.117 -8.425 -3.011 1.00 0.00 S ATOM 0 H CYS A 27 -2.307 -4.343 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.106 -5.800 -2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.510 -6.555 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.406 -6.790 -4.196 1.00 0.00 H new ATOM 373 N ARG A 28 1.426 -5.705 -4.439 1.00 0.00 N ATOM 374 CA ARG A 28 2.449 -5.735 -5.493 1.00 0.00 C ATOM 375 C ARG A 28 2.505 -7.108 -6.180 1.00 0.00 C ATOM 376 O ARG A 28 1.988 -8.110 -5.681 1.00 0.00 O ATOM 377 CB ARG A 28 3.818 -5.381 -4.871 1.00 0.00 C ATOM 378 CG ARG A 28 3.899 -3.992 -4.209 1.00 0.00 C ATOM 379 CD ARG A 28 3.790 -2.834 -5.208 1.00 0.00 C ATOM 380 NE ARG A 28 4.942 -2.795 -6.133 1.00 0.00 N ATOM 381 CZ ARG A 28 4.937 -2.728 -7.453 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.840 -2.661 -8.155 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.061 -2.733 -8.112 1.00 0.00 N ATOM 0 H ARG A 28 1.833 -5.627 -3.507 1.00 0.00 H new ATOM 0 HA ARG A 28 2.192 -5.003 -6.258 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.066 -6.136 -4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.579 -5.440 -5.649 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.101 -3.902 -3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.843 -3.909 -3.670 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.868 -2.934 -5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.728 -1.891 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 28 5.863 -2.824 -5.695 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.934 -2.659 -7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.888 -2.611 -9.173 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.947 -2.789 -7.609 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.055 -2.681 -9.131 1.00 0.00 H new ATOM 397 N GLY A 29 3.194 -7.166 -7.318 1.00 0.00 N ATOM 398 CA GLY A 29 3.279 -8.347 -8.192 1.00 0.00 C ATOM 399 C GLY A 29 4.097 -9.509 -7.612 1.00 0.00 C ATOM 400 O GLY A 29 3.964 -10.649 -8.062 1.00 0.00 O ATOM 0 H GLY A 29 3.726 -6.372 -7.673 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.270 -8.700 -8.404 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.719 -8.049 -9.143 1.00 0.00 H new ATOM 404 N ASN A 30 4.913 -9.236 -6.591 1.00 0.00 N ATOM 405 CA ASN A 30 5.660 -10.234 -5.811 1.00 0.00 C ATOM 406 C ASN A 30 4.821 -10.938 -4.715 1.00 0.00 C ATOM 407 O ASN A 30 5.328 -11.848 -4.055 1.00 0.00 O ATOM 408 CB ASN A 30 6.926 -9.573 -5.229 1.00 0.00 C ATOM 409 CG ASN A 30 6.666 -8.649 -4.049 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.587 -8.107 -3.869 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.647 -8.439 -3.203 1.00 0.00 N ATOM 0 H ASN A 30 5.080 -8.282 -6.271 1.00 0.00 H new ATOM 0 HA ASN A 30 5.941 -11.037 -6.493 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.619 -10.355 -4.917 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.420 -9.005 -6.018 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.506 -7.826 -2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.551 -8.889 -3.348 1.00 0.00 H new ATOM 418 N GLY A 31 3.560 -10.536 -4.502 1.00 0.00 N ATOM 419 CA GLY A 31 2.657 -11.129 -3.505 1.00 0.00 C ATOM 420 C GLY A 31 2.757 -10.522 -2.099 1.00 0.00 C ATOM 421 O GLY A 31 2.451 -11.201 -1.121 1.00 0.00 O ATOM 0 H GLY A 31 3.131 -9.775 -5.028 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.631 -11.024 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.864 -12.197 -3.439 1.00 0.00 H new ATOM 425 N TYR A 32 3.185 -9.261 -1.979 1.00 0.00 N ATOM 426 CA TYR A 32 3.290 -8.502 -0.723 1.00 0.00 C ATOM 427 C TYR A 32 2.726 -7.078 -0.864 1.00 0.00 C ATOM 428 O TYR A 32 2.583 -6.556 -1.972 1.00 0.00 O ATOM 429 CB TYR A 32 4.762 -8.402 -0.319 1.00 0.00 C ATOM 430 CG TYR A 32 5.441 -9.649 0.219 1.00 0.00 C ATOM 431 CD1 TYR A 32 6.076 -10.554 -0.653 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.552 -9.820 1.610 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.852 -11.608 -0.132 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.363 -10.844 2.138 1.00 0.00 C ATOM 435 CZ TYR A 32 7.017 -11.740 1.266 1.00 0.00 C ATOM 436 OH TYR A 32 7.810 -12.731 1.762 1.00 0.00 O ATOM 0 H TYR A 32 3.481 -8.715 -2.788 1.00 0.00 H new ATOM 0 HA TYR A 32 2.708 -9.029 0.033 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.325 -8.065 -1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.848 -7.622 0.438 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.968 -10.440 -1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.013 -9.163 2.277 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.321 -12.315 -0.800 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.484 -10.943 3.207 1.00 0.00 H new ATOM 0 HH TYR A 32 7.819 -12.684 2.741 1.00 0.00 H new ATOM 446 N CYS A 33 2.421 -6.423 0.257 1.00 0.00 N ATOM 447 CA CYS A 33 1.971 -5.028 0.267 1.00 0.00 C ATOM 448 C CYS A 33 3.076 -4.032 -0.156 1.00 0.00 C ATOM 449 O CYS A 33 4.270 -4.287 0.023 1.00 0.00 O ATOM 450 CB CYS A 33 1.421 -4.701 1.660 1.00 0.00 C ATOM 451 SG CYS A 33 -0.032 -5.686 2.121 1.00 0.00 S ATOM 0 H CYS A 33 2.479 -6.844 1.184 1.00 0.00 H new ATOM 0 HA CYS A 33 1.184 -4.916 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.207 -4.862 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.159 -3.644 1.698 1.00 0.00 H new ATOM 456 N GLY A 34 2.681 -2.866 -0.680 1.00 0.00 N ATOM 457 CA GLY A 34 3.584 -1.771 -1.072 1.00 0.00 C ATOM 458 C GLY A 34 2.818 -0.496 -1.434 1.00 0.00 C ATOM 459 O GLY A 34 1.593 -0.515 -1.501 1.00 0.00 O ATOM 0 H GLY A 34 1.699 -2.649 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.273 -1.560 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.187 -2.086 -1.924 1.00 0.00 H new