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+ -174:sc= 1.04 (180deg=1.01) 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= -0.585 USER MOD Single : A 30 ASN : amide:sc= 0.0716 K(o=0.072,f=-6.5!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 3.473 -8.131 5.321 1.00 0.00 N ATOM 157 CA LYS A 13 2.262 -8.930 5.112 1.00 0.00 C ATOM 158 C LYS A 13 2.153 -9.371 3.645 1.00 0.00 C ATOM 159 O LYS A 13 1.965 -8.534 2.755 1.00 0.00 O ATOM 160 CB LYS A 13 1.050 -8.100 5.560 1.00 0.00 C ATOM 161 CG LYS A 13 -0.259 -8.901 5.544 1.00 0.00 C ATOM 162 CD LYS A 13 -1.418 -8.030 6.043 1.00 0.00 C ATOM 163 CE LYS A 13 -2.705 -8.855 6.094 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.865 -8.015 6.483 1.00 0.00 N ATOM 0 HA LYS A 13 2.301 -9.842 5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.227 -7.722 6.567 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.948 -7.233 4.907 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.467 -9.252 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.161 -9.785 6.174 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.188 -7.637 7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.551 -7.173 5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.890 -9.306 5.119 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.589 -9.672 6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.703 -8.618 6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.654 -7.524 7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.051 -7.314 5.738 1.00 0.00 H new ATOM 178 N LYS A 14 2.285 -10.676 3.379 1.00 0.00 N ATOM 179 CA LYS A 14 1.973 -11.259 2.068 1.00 0.00 C ATOM 180 C LYS A 14 0.472 -11.132 1.801 1.00 0.00 C ATOM 181 O LYS A 14 -0.344 -11.283 2.715 1.00 0.00 O ATOM 182 CB LYS A 14 2.389 -12.736 1.978 1.00 0.00 C ATOM 183 CG LYS A 14 3.914 -12.898 1.953 1.00 0.00 C ATOM 184 CD LYS A 14 4.374 -14.340 1.703 1.00 0.00 C ATOM 185 CE LYS A 14 4.118 -14.766 0.250 1.00 0.00 C ATOM 186 NZ LYS A 14 4.637 -16.132 -0.017 1.00 0.00 N ATOM 0 H LYS A 14 2.611 -11.357 4.065 1.00 0.00 H new ATOM 0 HA LYS A 14 2.541 -10.711 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.979 -13.281 2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.962 -13.180 1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.327 -12.254 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.323 -12.554 2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.437 -14.429 1.928 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.848 -15.014 2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.048 -14.736 0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.593 -14.056 -0.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.448 -16.388 -1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.662 -16.154 0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.165 -16.812 0.613 1.00 0.00 H new ATOM 200 N CYS A 15 0.114 -10.879 0.550 1.00 0.00 N ATOM 201 CA CYS A 15 -1.273 -10.639 0.123 1.00 0.00 C ATOM 202 C CYS A 15 -1.669 -11.360 -1.178 1.00 0.00 C ATOM 203 O CYS A 15 -0.840 -11.953 -1.876 1.00 0.00 O ATOM 204 CB CYS A 15 -1.464 -9.123 -0.008 1.00 0.00 C ATOM 205 SG CYS A 15 -0.319 -8.350 -1.178 1.00 0.00 S ATOM 0 H CYS A 15 0.785 -10.832 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.935 -11.060 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.487 -8.920 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.336 -8.663 0.972 1.00 0.00 H new ATOM 210 N ARG A 16 -2.963 -11.265 -1.510 1.00 0.00 N ATOM 211 CA ARG A 16 -3.571 -11.668 -2.793 1.00 0.00 C ATOM 212 C ARG A 16 -4.586 -10.633 -3.318 1.00 0.00 C ATOM 213 O ARG A 16 -4.901 -10.634 -4.509 1.00 0.00 O ATOM 214 CB ARG A 16 -4.177 -13.074 -2.609 1.00 0.00 C ATOM 215 CG ARG A 16 -4.683 -13.715 -3.911 1.00 0.00 C ATOM 216 CD ARG A 16 -5.123 -15.163 -3.670 1.00 0.00 C ATOM 217 NE ARG A 16 -5.618 -15.786 -4.912 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.049 -17.027 -5.066 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.085 -17.877 -4.079 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.456 -17.443 -6.231 1.00 0.00 N ATOM 0 H ARG A 16 -3.653 -10.886 -0.861 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.806 -11.707 -3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.426 -13.726 -2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.004 -13.012 -1.902 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.519 -13.137 -4.305 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.895 -13.690 -4.664 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.285 -15.740 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.906 -15.186 -2.912 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.629 -15.195 -5.743 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.774 -17.593 -3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.424 -18.826 -4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.444 -16.811 -7.031 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.787 -18.401 -6.343 1.00 0.00 H new ATOM 234 N ARG A 17 -5.069 -9.729 -2.455 1.00 0.00 N ATOM 235 CA ARG A 17 -6.041 -8.652 -2.722 1.00 0.00 C ATOM 236 C ARG A 17 -5.452 -7.307 -2.308 1.00 0.00 C ATOM 237 O ARG A 17 -4.659 -7.245 -1.375 1.00 0.00 O ATOM 238 CB ARG A 17 -7.316 -8.861 -1.879 1.00 0.00 C ATOM 239 CG ARG A 17 -8.235 -10.043 -2.215 1.00 0.00 C ATOM 240 CD ARG A 17 -7.687 -11.459 -1.990 1.00 0.00 C ATOM 241 NE ARG A 17 -7.121 -11.644 -0.636 1.00 0.00 N ATOM 242 CZ ARG A 17 -7.271 -12.670 0.180 1.00 0.00 C ATOM 243 NH1 ARG A 17 -7.945 -13.738 -0.143 1.00 0.00 N ATOM 244 NH2 ARG A 17 -6.727 -12.642 1.358 1.00 0.00 N ATOM 0 H ARG A 17 -4.771 -9.728 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.274 -8.669 -3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.011 -8.965 -0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.911 -7.950 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.146 -9.938 -1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.522 -9.957 -3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.487 -12.183 -2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.917 -11.668 -2.733 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.540 -10.881 -0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.384 -13.806 -1.061 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.033 -14.506 0.522 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.186 -11.829 1.650 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.841 -13.433 1.991 1.00 0.00 H new ATOM 258 N ASP A 18 -5.917 -6.205 -2.893 1.00 0.00 N ATOM 259 CA ASP A 18 -5.564 -4.864 -2.397 1.00 0.00 C ATOM 260 C ASP A 18 -6.180 -4.573 -1.012 1.00 0.00 C ATOM 261 O ASP A 18 -5.617 -3.806 -0.229 1.00 0.00 O ATOM 262 CB ASP A 18 -5.984 -3.795 -3.413 1.00 0.00 C ATOM 263 CG ASP A 18 -5.313 -3.995 -4.782 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.076 -4.193 -4.817 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.021 -3.954 -5.815 1.00 0.00 O ATOM 0 H ASP A 18 -6.535 -6.207 -3.705 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.481 -4.834 -2.276 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.067 -3.818 -3.535 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.728 -2.809 -3.026 1.00 0.00 H new ATOM 270 N SER A 19 -7.299 -5.228 -0.675 1.00 0.00 N ATOM 271 CA SER A 19 -7.969 -5.161 0.632 1.00 0.00 C ATOM 272 C SER A 19 -7.210 -5.874 1.761 1.00 0.00 C ATOM 273 O SER A 19 -7.487 -5.624 2.937 1.00 0.00 O ATOM 274 CB SER A 19 -9.393 -5.723 0.524 1.00 0.00 C ATOM 275 OG SER A 19 -9.379 -7.068 0.069 1.00 0.00 O ATOM 0 H SER A 19 -7.782 -5.843 -1.330 1.00 0.00 H new ATOM 0 HA SER A 19 -7.996 -4.105 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.883 -5.670 1.496 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.978 -5.110 -0.162 1.00 0.00 H new ATOM 0 HG SER A 19 -10.298 -7.403 0.010 1.00 0.00 H new ATOM 281 N ASP A 20 -6.217 -6.716 1.441 1.00 0.00 N ATOM 282 CA ASP A 20 -5.276 -7.269 2.431 1.00 0.00 C ATOM 283 C ASP A 20 -4.380 -6.186 3.066 1.00 0.00 C ATOM 284 O ASP A 20 -3.860 -6.389 4.165 1.00 0.00 O ATOM 285 CB ASP A 20 -4.362 -8.309 1.760 1.00 0.00 C ATOM 286 CG ASP A 20 -5.058 -9.631 1.428 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.786 -10.184 2.282 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.840 -10.167 0.317 1.00 0.00 O ATOM 0 H ASP A 20 -6.042 -7.034 0.488 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.881 -7.722 3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.958 -7.883 0.842 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.516 -8.511 2.417 1.00 0.00 H new ATOM 293 N CYS A 21 -4.200 -5.042 2.398 1.00 0.00 N ATOM 294 CA CYS A 21 -3.193 -4.036 2.737 1.00 0.00 C ATOM 295 C CYS A 21 -3.751 -2.750 3.396 1.00 0.00 C ATOM 296 O CYS A 21 -4.883 -2.347 3.104 1.00 0.00 O ATOM 297 CB CYS A 21 -2.429 -3.713 1.448 1.00 0.00 C ATOM 298 SG CYS A 21 -1.665 -5.159 0.662 1.00 0.00 S ATOM 0 H CYS A 21 -4.764 -4.786 1.588 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.541 -4.455 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.113 -3.246 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.653 -2.981 1.671 1.00 0.00 H new ATOM 303 N PRO A 22 -2.964 -2.076 4.266 1.00 0.00 N ATOM 304 CA PRO A 22 -3.380 -0.854 4.964 1.00 0.00 C ATOM 305 C PRO A 22 -3.222 0.424 4.115 1.00 0.00 C ATOM 306 O PRO A 22 -2.497 0.452 3.119 1.00 0.00 O ATOM 307 CB PRO A 22 -2.481 -0.804 6.207 1.00 0.00 C ATOM 308 CG PRO A 22 -1.173 -1.417 5.711 1.00 0.00 C ATOM 309 CD PRO A 22 -1.650 -2.499 4.745 1.00 0.00 C ATOM 0 HA PRO A 22 -4.444 -0.885 5.201 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.339 0.217 6.561 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.905 -1.373 7.035 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.544 -0.679 5.213 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.587 -1.835 6.529 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.953 -2.613 3.915 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.712 -3.466 5.245 1.00 0.00 H new ATOM 317 N GLY A 23 -3.853 1.516 4.565 1.00 0.00 N ATOM 318 CA GLY A 23 -3.749 2.878 4.017 1.00 0.00 C ATOM 319 C GLY A 23 -3.806 2.964 2.484 1.00 0.00 C ATOM 320 O GLY A 23 -4.806 2.593 1.867 1.00 0.00 O ATOM 0 H GLY A 23 -4.485 1.473 5.365 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.556 3.483 4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.812 3.320 4.357 1.00 0.00 H new ATOM 324 N ALA A 24 -2.728 3.472 1.875 1.00 0.00 N ATOM 325 CA ALA A 24 -2.569 3.681 0.433 1.00 0.00 C ATOM 326 C ALA A 24 -1.794 2.550 -0.278 1.00 0.00 C ATOM 327 O ALA A 24 -1.458 2.676 -1.459 1.00 0.00 O ATOM 328 CB ALA A 24 -1.899 5.045 0.222 1.00 0.00 C ATOM 0 H ALA A 24 -1.904 3.762 2.401 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.557 3.664 -0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.769 5.225 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.526 5.828 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.926 5.052 0.712 1.00 0.00 H new ATOM 334 N CYS A 25 -1.475 1.451 0.418 1.00 0.00 N ATOM 335 CA CYS A 25 -0.918 0.267 -0.225 1.00 0.00 C ATOM 336 C CYS A 25 -1.900 -0.427 -1.186 1.00 0.00 C ATOM 337 O CYS A 25 -3.125 -0.321 -1.089 1.00 0.00 O ATOM 338 CB CYS A 25 -0.388 -0.757 0.794 1.00 0.00 C ATOM 339 SG CYS A 25 1.274 -0.573 1.472 1.00 0.00 S ATOM 0 H CYS A 25 -1.595 1.363 1.427 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.083 0.643 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.082 -0.768 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.440 -1.739 0.324 1.00 0.00 H new ATOM 0 HG CYS A 25 1.511 -1.540 2.308 1.00 0.00 H new ATOM 344 N ILE A 26 -1.299 -1.218 -2.067 1.00 0.00 N ATOM 345 CA ILE A 26 -1.879 -2.205 -2.981 1.00 0.00 C ATOM 346 C ILE A 26 -1.145 -3.534 -2.776 1.00 0.00 C ATOM 347 O ILE A 26 -0.073 -3.563 -2.164 1.00 0.00 O ATOM 348 CB ILE A 26 -1.739 -1.741 -4.452 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.272 -1.411 -4.817 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.682 -0.552 -4.708 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.007 -1.391 -6.321 1.00 0.00 C ATOM 0 H ILE A 26 -0.285 -1.183 -2.173 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.942 -2.322 -2.770 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.032 -2.562 -5.107 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.014 -0.439 -4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.382 -2.145 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.583 -0.226 -5.743 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.711 -0.857 -4.520 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.420 0.270 -4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.056 -1.152 -6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.217 -2.370 -6.746 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.620 -0.637 -6.797 1.00 0.00 H new ATOM 363 N CYS A 27 -1.676 -4.625 -3.314 1.00 0.00 N ATOM 364 CA CYS A 27 -0.945 -5.886 -3.389 1.00 0.00 C ATOM 365 C CYS A 27 -0.060 -5.881 -4.643 1.00 0.00 C ATOM 366 O CYS A 27 -0.545 -5.994 -5.774 1.00 0.00 O ATOM 367 CB CYS A 27 -1.920 -7.057 -3.345 1.00 0.00 C ATOM 368 SG CYS A 27 -1.103 -8.639 -3.036 1.00 0.00 S ATOM 0 H CYS A 27 -2.616 -4.662 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.286 -6.002 -2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.661 -6.878 -2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.459 -7.111 -4.291 1.00 0.00 H new ATOM 373 N ARG A 28 1.241 -5.657 -4.442 1.00 0.00 N ATOM 374 CA ARG A 28 2.264 -5.522 -5.487 1.00 0.00 C ATOM 375 C ARG A 28 2.501 -6.861 -6.205 1.00 0.00 C ATOM 376 O ARG A 28 2.089 -7.928 -5.743 1.00 0.00 O ATOM 377 CB ARG A 28 3.571 -5.008 -4.841 1.00 0.00 C ATOM 378 CG ARG A 28 3.454 -3.647 -4.127 1.00 0.00 C ATOM 379 CD ARG A 28 3.317 -2.461 -5.089 1.00 0.00 C ATOM 380 NE ARG A 28 4.585 -2.185 -5.794 1.00 0.00 N ATOM 381 CZ ARG A 28 4.767 -1.884 -7.068 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.786 -1.784 -7.920 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.969 -1.675 -7.524 1.00 0.00 N ATOM 0 H ARG A 28 1.630 -5.560 -3.504 1.00 0.00 H new ATOM 0 HA ARG A 28 1.921 -4.809 -6.237 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.919 -5.750 -4.122 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.335 -4.931 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.590 -3.667 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.334 -3.497 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.533 -2.671 -5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.008 -1.575 -4.534 1.00 0.00 H new ATOM 0 HE ARG A 28 5.430 -2.233 -5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.826 -1.941 -7.613 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.978 -1.549 -8.894 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.771 -1.744 -6.898 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.108 -1.443 -8.507 1.00 0.00 H new ATOM 397 N GLY A 29 3.234 -6.812 -7.314 1.00 0.00 N ATOM 398 CA GLY A 29 3.522 -7.969 -8.180 1.00 0.00 C ATOM 399 C GLY A 29 4.441 -9.025 -7.548 1.00 0.00 C ATOM 400 O GLY A 29 4.492 -10.165 -8.011 1.00 0.00 O ATOM 0 H GLY A 29 3.658 -5.948 -7.650 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.580 -8.444 -8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.981 -7.611 -9.102 1.00 0.00 H new ATOM 404 N ASN A 30 5.141 -8.659 -6.470 1.00 0.00 N ATOM 405 CA ASN A 30 5.959 -9.552 -5.641 1.00 0.00 C ATOM 406 C ASN A 30 5.150 -10.416 -4.638 1.00 0.00 C ATOM 407 O ASN A 30 5.724 -11.304 -4.003 1.00 0.00 O ATOM 408 CB ASN A 30 7.050 -8.716 -4.936 1.00 0.00 C ATOM 409 CG ASN A 30 6.522 -7.662 -3.975 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.410 -7.727 -3.475 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.295 -6.639 -3.696 1.00 0.00 N ATOM 0 H ASN A 30 5.154 -7.695 -6.137 1.00 0.00 H new ATOM 0 HA ASN A 30 6.419 -10.284 -6.305 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.708 -9.391 -4.388 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.658 -8.224 -5.695 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.965 -5.907 -3.066 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.226 -6.576 -4.109 1.00 0.00 H new ATOM 418 N GLY A 31 3.838 -10.184 -4.490 1.00 0.00 N ATOM 419 CA GLY A 31 2.955 -10.926 -3.576 1.00 0.00 C ATOM 420 C GLY A 31 2.847 -10.354 -2.154 1.00 0.00 C ATOM 421 O GLY A 31 2.358 -11.041 -1.257 1.00 0.00 O ATOM 0 H GLY A 31 3.349 -9.458 -5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.957 -10.961 -4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.311 -11.954 -3.510 1.00 0.00 H new ATOM 425 N TYR A 32 3.290 -9.116 -1.927 1.00 0.00 N ATOM 426 CA TYR A 32 3.218 -8.387 -0.654 1.00 0.00 C ATOM 427 C TYR A 32 2.593 -6.993 -0.827 1.00 0.00 C ATOM 428 O TYR A 32 2.461 -6.473 -1.939 1.00 0.00 O ATOM 429 CB TYR A 32 4.631 -8.207 -0.090 1.00 0.00 C ATOM 430 CG TYR A 32 5.405 -9.432 0.355 1.00 0.00 C ATOM 431 CD1 TYR A 32 6.141 -10.193 -0.573 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.509 -9.714 1.728 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.986 -11.229 -0.127 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.389 -10.715 2.185 1.00 0.00 C ATOM 435 CZ TYR A 32 7.123 -11.483 1.257 1.00 0.00 C ATOM 436 OH TYR A 32 7.954 -12.466 1.700 1.00 0.00 O ATOM 0 H TYR A 32 3.732 -8.564 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 32 2.593 -8.971 0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.226 -7.699 -0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.561 -7.533 0.764 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.058 -9.982 -1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.911 -9.160 2.437 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.529 -11.829 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.501 -10.894 3.244 1.00 0.00 H new ATOM 0 HH TYR A 32 7.926 -12.501 2.679 1.00 0.00 H new ATOM 446 N CYS A 33 2.225 -6.358 0.287 1.00 0.00 N ATOM 447 CA CYS A 33 1.735 -4.983 0.303 1.00 0.00 C ATOM 448 C CYS A 33 2.838 -3.954 -0.029 1.00 0.00 C ATOM 449 O CYS A 33 3.981 -4.086 0.417 1.00 0.00 O ATOM 450 CB CYS A 33 1.131 -4.714 1.686 1.00 0.00 C ATOM 451 SG CYS A 33 -0.305 -5.755 2.057 1.00 0.00 S ATOM 0 H CYS A 33 2.260 -6.789 1.211 1.00 0.00 H new ATOM 0 HA CYS A 33 0.980 -4.868 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.895 -4.877 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.837 -3.666 1.749 1.00 0.00 H new ATOM 456 N GLY A 34 2.488 -2.887 -0.758 1.00 0.00 N ATOM 457 CA GLY A 34 3.359 -1.726 -1.008 1.00 0.00 C ATOM 458 C GLY A 34 2.588 -0.516 -1.547 1.00 0.00 C ATOM 459 O GLY A 34 1.528 -0.684 -2.147 1.00 0.00 O ATOM 0 H GLY A 34 1.573 -2.802 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.863 -1.448 -0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.135 -2.005 -1.721 1.00 0.00 H new