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 Set 1.1: A 14 LYS NZ :NH3+ -118:sc=0.000864 (180deg=0) USER MOD Set 1.2: A 32 TYR OH : rot 165:sc=0.000295 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 1 (180deg=0.947) 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= 0.161 K(o=0.16,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 3.751 -7.772 5.187 1.00 0.00 N ATOM 157 CA LYS A 13 2.499 -8.525 5.051 1.00 0.00 C ATOM 158 C LYS A 13 2.330 -9.057 3.619 1.00 0.00 C ATOM 159 O LYS A 13 2.245 -8.273 2.670 1.00 0.00 O ATOM 160 CB LYS A 13 1.333 -7.619 5.479 1.00 0.00 C ATOM 161 CG LYS A 13 0.033 -8.406 5.672 1.00 0.00 C ATOM 162 CD LYS A 13 -1.098 -7.483 6.140 1.00 0.00 C ATOM 163 CE LYS A 13 -2.336 -8.322 6.473 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.506 -7.461 6.778 1.00 0.00 N ATOM 0 HA LYS A 13 2.517 -9.401 5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.591 -7.112 6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.180 -6.846 4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.248 -8.887 4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.188 -9.199 6.404 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.782 -6.918 7.017 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.335 -6.758 5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.572 -8.975 5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.123 -8.965 7.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.288 -8.050 7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.244 -6.764 7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.807 -6.966 5.914 1.00 0.00 H new ATOM 178 N LYS A 14 2.297 -10.386 3.452 1.00 0.00 N ATOM 179 CA LYS A 14 1.929 -11.046 2.193 1.00 0.00 C ATOM 180 C LYS A 14 0.451 -10.790 1.872 1.00 0.00 C ATOM 181 O LYS A 14 -0.379 -10.675 2.778 1.00 0.00 O ATOM 182 CB LYS A 14 2.178 -12.562 2.268 1.00 0.00 C ATOM 183 CG LYS A 14 3.671 -12.918 2.281 1.00 0.00 C ATOM 184 CD LYS A 14 3.859 -14.441 2.189 1.00 0.00 C ATOM 185 CE LYS A 14 5.338 -14.845 2.151 1.00 0.00 C ATOM 186 NZ LYS A 14 5.999 -14.691 3.474 1.00 0.00 N ATOM 0 H LYS A 14 2.528 -11.042 4.198 1.00 0.00 H new ATOM 0 HA LYS A 14 2.553 -10.628 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.706 -12.959 3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.701 -13.047 1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.175 -12.432 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.133 -12.543 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.377 -14.916 3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.360 -14.813 1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.421 -15.882 1.824 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.860 -14.236 1.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.766 -13.993 3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.302 -14.367 4.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.392 -15.606 3.774 1.00 0.00 H new ATOM 200 N CYS A 15 0.117 -10.746 0.589 1.00 0.00 N ATOM 201 CA CYS A 15 -1.253 -10.544 0.096 1.00 0.00 C ATOM 202 C CYS A 15 -1.592 -11.317 -1.193 1.00 0.00 C ATOM 203 O CYS A 15 -0.728 -11.895 -1.859 1.00 0.00 O ATOM 204 CB CYS A 15 -1.468 -9.040 -0.107 1.00 0.00 C ATOM 205 SG CYS A 15 -0.363 -8.313 -1.345 1.00 0.00 S ATOM 0 H CYS A 15 0.801 -10.851 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.931 -10.950 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.501 -8.866 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.322 -8.528 0.844 1.00 0.00 H new ATOM 210 N ARG A 16 -2.878 -11.271 -1.558 1.00 0.00 N ATOM 211 CA ARG A 16 -3.479 -11.738 -2.818 1.00 0.00 C ATOM 212 C ARG A 16 -4.356 -10.657 -3.482 1.00 0.00 C ATOM 213 O ARG A 16 -4.542 -10.704 -4.701 1.00 0.00 O ATOM 214 CB ARG A 16 -4.267 -13.031 -2.515 1.00 0.00 C ATOM 215 CG ARG A 16 -4.944 -13.743 -3.701 1.00 0.00 C ATOM 216 CD ARG A 16 -3.977 -14.263 -4.776 1.00 0.00 C ATOM 217 NE ARG A 16 -3.530 -13.190 -5.684 1.00 0.00 N ATOM 218 CZ ARG A 16 -2.604 -13.253 -6.621 1.00 0.00 C ATOM 219 NH1 ARG A 16 -1.949 -14.351 -6.880 1.00 0.00 N ATOM 220 NH2 ARG A 16 -2.315 -12.196 -7.321 1.00 0.00 N ATOM 0 H ARG A 16 -3.582 -10.876 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.695 -11.949 -3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.585 -13.738 -2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.037 -12.792 -1.782 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.526 -14.582 -3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.647 -13.053 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.110 -14.715 -4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.466 -15.047 -5.354 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.994 -12.288 -5.574 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.146 -15.200 -6.350 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.239 -14.361 -7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.804 -11.318 -7.145 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.599 -12.244 -8.046 1.00 0.00 H new ATOM 234 N ARG A 17 -4.851 -9.675 -2.719 1.00 0.00 N ATOM 235 CA ARG A 17 -5.692 -8.547 -3.174 1.00 0.00 C ATOM 236 C ARG A 17 -5.377 -7.265 -2.404 1.00 0.00 C ATOM 237 O ARG A 17 -4.784 -7.313 -1.332 1.00 0.00 O ATOM 238 CB ARG A 17 -7.183 -8.922 -3.050 1.00 0.00 C ATOM 239 CG ARG A 17 -7.606 -9.350 -1.631 1.00 0.00 C ATOM 240 CD ARG A 17 -9.100 -9.688 -1.540 1.00 0.00 C ATOM 241 NE ARG A 17 -9.474 -10.835 -2.395 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.262 -12.119 -2.170 1.00 0.00 C ATOM 243 NH1 ARG A 17 -8.658 -12.554 -1.098 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.657 -13.010 -3.033 1.00 0.00 N ATOM 0 H ARG A 17 -4.670 -9.638 -1.716 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.467 -8.351 -4.222 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.788 -8.069 -3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.402 -9.734 -3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.021 -10.218 -1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.375 -8.549 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.356 -9.912 -0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.685 -8.816 -1.831 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.955 -10.607 -3.265 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.329 -11.893 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.515 -13.555 -0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.132 -12.717 -3.887 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.491 -14.001 -2.855 1.00 0.00 H new ATOM 258 N ASP A 18 -5.807 -6.111 -2.907 1.00 0.00 N ATOM 259 CA ASP A 18 -5.513 -4.813 -2.271 1.00 0.00 C ATOM 260 C ASP A 18 -6.206 -4.653 -0.905 1.00 0.00 C ATOM 261 O ASP A 18 -5.727 -3.913 -0.042 1.00 0.00 O ATOM 262 CB ASP A 18 -5.906 -3.656 -3.200 1.00 0.00 C ATOM 263 CG ASP A 18 -5.284 -3.788 -4.597 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.040 -3.895 -4.684 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.038 -3.795 -5.600 1.00 0.00 O ATOM 0 H ASP A 18 -6.364 -6.040 -3.758 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.438 -4.786 -2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.992 -3.620 -3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.592 -2.713 -2.753 1.00 0.00 H new ATOM 270 N SER A 19 -7.295 -5.398 -0.679 1.00 0.00 N ATOM 271 CA SER A 19 -8.053 -5.435 0.584 1.00 0.00 C ATOM 272 C SER A 19 -7.266 -6.065 1.745 1.00 0.00 C ATOM 273 O SER A 19 -7.607 -5.863 2.911 1.00 0.00 O ATOM 274 CB SER A 19 -9.360 -6.218 0.403 1.00 0.00 C ATOM 275 OG SER A 19 -10.107 -5.718 -0.699 1.00 0.00 O ATOM 0 H SER A 19 -7.688 -6.013 -1.392 1.00 0.00 H new ATOM 0 HA SER A 19 -8.256 -4.395 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.137 -7.273 0.246 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.957 -6.150 1.312 1.00 0.00 H new ATOM 0 HG SER A 19 -10.934 -6.234 -0.795 1.00 0.00 H new ATOM 281 N ASP A 20 -6.199 -6.810 1.439 1.00 0.00 N ATOM 282 CA ASP A 20 -5.256 -7.370 2.419 1.00 0.00 C ATOM 283 C ASP A 20 -4.330 -6.312 3.045 1.00 0.00 C ATOM 284 O ASP A 20 -3.769 -6.544 4.119 1.00 0.00 O ATOM 285 CB ASP A 20 -4.378 -8.410 1.707 1.00 0.00 C ATOM 286 CG ASP A 20 -5.136 -9.657 1.234 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.051 -10.141 1.946 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.775 -10.183 0.156 1.00 0.00 O ATOM 0 H ASP A 20 -5.959 -7.048 0.477 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.848 -7.805 3.224 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.903 -7.939 0.846 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.580 -8.718 2.382 1.00 0.00 H new ATOM 293 N CYS A 21 -4.160 -5.152 2.399 1.00 0.00 N ATOM 294 CA CYS A 21 -3.127 -4.169 2.724 1.00 0.00 C ATOM 295 C CYS A 21 -3.636 -2.895 3.441 1.00 0.00 C ATOM 296 O CYS A 21 -4.839 -2.607 3.413 1.00 0.00 O ATOM 297 CB CYS A 21 -2.422 -3.820 1.404 1.00 0.00 C ATOM 298 SG CYS A 21 -1.630 -5.233 0.589 1.00 0.00 S ATOM 0 H CYS A 21 -4.752 -4.867 1.619 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.448 -4.614 3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.150 -3.382 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.668 -3.057 1.598 1.00 0.00 H new ATOM 303 N PRO A 22 -2.731 -2.107 4.068 1.00 0.00 N ATOM 304 CA PRO A 22 -3.030 -0.770 4.595 1.00 0.00 C ATOM 305 C PRO A 22 -3.605 0.201 3.546 1.00 0.00 C ATOM 306 O PRO A 22 -3.457 -0.012 2.340 1.00 0.00 O ATOM 307 CB PRO A 22 -1.700 -0.234 5.142 1.00 0.00 C ATOM 308 CG PRO A 22 -0.904 -1.492 5.471 1.00 0.00 C ATOM 309 CD PRO A 22 -1.354 -2.473 4.391 1.00 0.00 C ATOM 0 HA PRO A 22 -3.806 -0.846 5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.185 0.383 4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.852 0.385 6.026 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.170 -1.312 5.431 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.128 -1.862 6.471 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.715 -2.405 3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.296 -3.501 4.748 1.00 0.00 H new ATOM 317 N GLY A 23 -4.193 1.309 4.006 1.00 0.00 N ATOM 318 CA GLY A 23 -4.891 2.320 3.190 1.00 0.00 C ATOM 319 C GLY A 23 -4.119 2.830 1.968 1.00 0.00 C ATOM 320 O GLY A 23 -4.631 2.814 0.847 1.00 0.00 O ATOM 0 H GLY A 23 -4.199 1.541 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.837 1.897 2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.133 3.171 3.826 1.00 0.00 H new ATOM 324 N ALA A 24 -2.894 3.311 2.192 1.00 0.00 N ATOM 325 CA ALA A 24 -2.017 3.857 1.150 1.00 0.00 C ATOM 326 C ALA A 24 -1.262 2.784 0.330 1.00 0.00 C ATOM 327 O ALA A 24 -0.770 3.073 -0.764 1.00 0.00 O ATOM 328 CB ALA A 24 -1.041 4.836 1.811 1.00 0.00 C ATOM 0 H ALA A 24 -2.474 3.333 3.121 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.646 4.366 0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.378 5.255 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.600 5.640 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.450 4.310 2.560 1.00 0.00 H new ATOM 334 N CYS A 25 -1.170 1.549 0.834 1.00 0.00 N ATOM 335 CA CYS A 25 -0.653 0.407 0.080 1.00 0.00 C ATOM 336 C CYS A 25 -1.655 -0.138 -0.962 1.00 0.00 C ATOM 337 O CYS A 25 -2.857 0.137 -0.950 1.00 0.00 O ATOM 338 CB CYS A 25 -0.272 -0.747 1.034 1.00 0.00 C ATOM 339 SG CYS A 25 1.331 -0.766 1.883 1.00 0.00 S ATOM 0 H CYS A 25 -1.455 1.314 1.785 1.00 0.00 H new ATOM 0 HA CYS A 25 0.223 0.777 -0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.042 -0.792 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.341 -1.671 0.460 1.00 0.00 H new ATOM 0 HG CYS A 25 1.416 -1.829 2.626 1.00 0.00 H new ATOM 344 N ILE A 26 -1.117 -0.996 -1.824 1.00 0.00 N ATOM 345 CA ILE A 26 -1.777 -1.914 -2.758 1.00 0.00 C ATOM 346 C ILE A 26 -1.090 -3.286 -2.621 1.00 0.00 C ATOM 347 O ILE A 26 -0.009 -3.384 -2.030 1.00 0.00 O ATOM 348 CB ILE A 26 -1.698 -1.402 -4.213 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.248 -1.135 -4.670 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.568 -0.147 -4.397 1.00 0.00 C ATOM 351 CD1 ILE A 26 -0.059 -1.313 -6.179 1.00 0.00 C ATOM 0 H ILE A 26 -0.103 -1.077 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.837 -1.989 -2.516 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.088 -2.197 -4.849 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.035 -0.120 -4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.425 -1.811 -4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.497 0.197 -5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.606 -0.386 -4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.218 0.639 -3.728 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.980 -1.112 -6.442 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.313 -2.335 -6.459 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.709 -0.618 -6.711 1.00 0.00 H new ATOM 363 N CYS A 27 -1.671 -4.340 -3.184 1.00 0.00 N ATOM 364 CA CYS A 27 -1.005 -5.633 -3.308 1.00 0.00 C ATOM 365 C CYS A 27 -0.117 -5.643 -4.562 1.00 0.00 C ATOM 366 O CYS A 27 -0.607 -5.712 -5.695 1.00 0.00 O ATOM 367 CB CYS A 27 -2.046 -6.755 -3.290 1.00 0.00 C ATOM 368 SG CYS A 27 -1.337 -8.414 -3.133 1.00 0.00 S ATOM 0 H CYS A 27 -2.616 -4.323 -3.567 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.345 -5.806 -2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.734 -6.585 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.633 -6.707 -4.207 1.00 0.00 H new ATOM 373 N ARG A 28 1.198 -5.500 -4.363 1.00 0.00 N ATOM 374 CA ARG A 28 2.232 -5.506 -5.409 1.00 0.00 C ATOM 375 C ARG A 28 2.339 -6.889 -6.076 1.00 0.00 C ATOM 376 O ARG A 28 1.865 -7.906 -5.562 1.00 0.00 O ATOM 377 CB ARG A 28 3.581 -5.073 -4.777 1.00 0.00 C ATOM 378 CG ARG A 28 4.056 -3.655 -5.116 1.00 0.00 C ATOM 379 CD ARG A 28 3.002 -2.563 -4.890 1.00 0.00 C ATOM 380 NE ARG A 28 3.479 -1.223 -5.285 1.00 0.00 N ATOM 381 CZ ARG A 28 3.698 -0.746 -6.499 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.552 -1.455 -7.582 1.00 0.00 N ATOM 383 NH2 ARG A 28 4.060 0.493 -6.647 1.00 0.00 N ATOM 0 H ARG A 28 1.589 -5.371 -3.430 1.00 0.00 H new ATOM 0 HA ARG A 28 1.961 -4.801 -6.195 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.496 -5.157 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.350 -5.778 -5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.935 -3.425 -4.513 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.370 -3.630 -6.160 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.104 -2.807 -5.458 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.719 -2.548 -3.837 1.00 0.00 H new ATOM 0 HE ARG A 28 3.665 -0.577 -4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.255 -2.429 -7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.735 -1.036 -8.494 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.174 1.092 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.230 0.866 -7.581 1.00 0.00 H new ATOM 397 N GLY A 29 3.021 -6.929 -7.219 1.00 0.00 N ATOM 398 CA GLY A 29 3.148 -8.113 -8.086 1.00 0.00 C ATOM 399 C GLY A 29 4.048 -9.220 -7.521 1.00 0.00 C ATOM 400 O GLY A 29 4.008 -10.358 -7.993 1.00 0.00 O ATOM 0 H GLY A 29 3.518 -6.117 -7.584 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.155 -8.525 -8.265 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.542 -7.800 -9.053 1.00 0.00 H new ATOM 404 N ASN A 30 4.839 -8.905 -6.491 1.00 0.00 N ATOM 405 CA ASN A 30 5.665 -9.848 -5.727 1.00 0.00 C ATOM 406 C ASN A 30 4.876 -10.684 -4.690 1.00 0.00 C ATOM 407 O ASN A 30 5.452 -11.583 -4.071 1.00 0.00 O ATOM 408 CB ASN A 30 6.821 -9.069 -5.066 1.00 0.00 C ATOM 409 CG ASN A 30 6.406 -8.192 -3.891 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.254 -7.817 -3.727 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.335 -7.836 -3.037 1.00 0.00 N ATOM 0 H ASN A 30 4.926 -7.947 -6.152 1.00 0.00 H new ATOM 0 HA ASN A 30 6.057 -10.585 -6.428 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.572 -9.781 -4.723 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.297 -8.442 -5.820 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.096 -7.248 -2.239 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.297 -8.147 -3.171 1.00 0.00 H new ATOM 418 N GLY A 31 3.581 -10.407 -4.483 1.00 0.00 N ATOM 419 CA GLY A 31 2.728 -11.103 -3.509 1.00 0.00 C ATOM 420 C GLY A 31 2.750 -10.506 -2.093 1.00 0.00 C ATOM 421 O GLY A 31 2.379 -11.187 -1.136 1.00 0.00 O ATOM 0 H GLY A 31 3.087 -9.678 -4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.701 -11.096 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.040 -12.146 -3.454 1.00 0.00 H new ATOM 425 N TYR A 32 3.183 -9.253 -1.940 1.00 0.00 N ATOM 426 CA TYR A 32 3.213 -8.497 -0.683 1.00 0.00 C ATOM 427 C TYR A 32 2.605 -7.094 -0.849 1.00 0.00 C ATOM 428 O TYR A 32 2.431 -6.595 -1.962 1.00 0.00 O ATOM 429 CB TYR A 32 4.662 -8.348 -0.213 1.00 0.00 C ATOM 430 CG TYR A 32 5.379 -9.576 0.313 1.00 0.00 C ATOM 431 CD1 TYR A 32 6.016 -10.472 -0.568 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.533 -9.735 1.702 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.826 -11.506 -0.057 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.380 -10.734 2.218 1.00 0.00 C ATOM 435 CZ TYR A 32 7.033 -11.622 1.335 1.00 0.00 C ATOM 436 OH TYR A 32 7.863 -12.586 1.819 1.00 0.00 O ATOM 0 H TYR A 32 3.540 -8.710 -2.726 1.00 0.00 H new ATOM 0 HA TYR A 32 2.622 -9.047 0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.243 -7.956 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.681 -7.591 0.571 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.884 -10.367 -1.635 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.997 -9.085 2.378 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.289 -12.211 -0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.530 -10.821 3.284 1.00 0.00 H new ATOM 0 HH TYR A 32 8.086 -12.387 2.752 1.00 0.00 H new ATOM 446 N CYS A 33 2.296 -6.436 0.267 1.00 0.00 N ATOM 447 CA CYS A 33 1.839 -5.048 0.272 1.00 0.00 C ATOM 448 C CYS A 33 2.976 -4.043 0.002 1.00 0.00 C ATOM 449 O CYS A 33 4.133 -4.271 0.367 1.00 0.00 O ATOM 450 CB CYS A 33 1.174 -4.777 1.628 1.00 0.00 C ATOM 451 SG CYS A 33 -0.258 -5.837 1.967 1.00 0.00 S ATOM 0 H CYS A 33 2.356 -6.852 1.196 1.00 0.00 H new ATOM 0 HA CYS A 33 1.127 -4.908 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.912 -4.916 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.859 -3.734 1.666 1.00 0.00 H new ATOM 456 N GLY A 34 2.636 -2.893 -0.586 1.00 0.00 N ATOM 457 CA GLY A 34 3.543 -1.751 -0.760 1.00 0.00 C ATOM 458 C GLY A 34 2.852 -0.518 -1.347 1.00 0.00 C ATOM 459 O GLY A 34 1.742 -0.614 -1.870 1.00 0.00 O ATOM 0 H GLY A 34 1.703 -2.724 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.979 -1.491 0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.365 -2.044 -1.413 1.00 0.00 H new