USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 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 17 TYR OH : rot -35:sc= 0.384 USER MOD Single : A 22 TYR OH : rot 165:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 1.23 (180deg=1.14) USER MOD Single : A 24 THR OG1 : rot 72:sc= 1.15 USER MOD Single : A 29 GLN : amide:sc= 0.991 K(o=0.99,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.518 2.186 -2.535 1.00 0.00 N ATOM 230 CA ARG A 15 -0.305 3.194 -1.836 1.00 0.00 C ATOM 231 C ARG A 15 -1.370 3.934 -2.729 1.00 0.00 C ATOM 232 O ARG A 15 -2.238 4.619 -2.185 1.00 0.00 O ATOM 233 CB ARG A 15 0.661 4.217 -1.166 1.00 0.00 C ATOM 234 CG ARG A 15 1.791 3.717 -0.217 1.00 0.00 C ATOM 235 CD ARG A 15 1.383 2.999 1.088 1.00 0.00 C ATOM 236 NE ARG A 15 0.906 1.614 0.813 1.00 0.00 N ATOM 237 CZ ARG A 15 0.719 0.658 1.718 1.00 0.00 C ATOM 238 NH1 ARG A 15 0.982 0.801 2.994 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.244 -0.480 1.306 1.00 0.00 N ATOM 0 HA ARG A 15 -0.907 2.660 -1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.137 4.785 -1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.048 4.918 -0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.427 3.039 -0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.404 4.577 0.054 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.233 2.965 1.769 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.597 3.565 1.587 1.00 0.00 H new ATOM 0 HE ARG A 15 0.705 1.378 -0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.352 1.685 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.816 0.028 3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.029 -0.615 0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.087 -1.238 1.971 1.00 0.00 H new ATOM 253 N ASP A 16 -1.417 3.739 -4.055 1.00 0.00 N ATOM 254 CA ASP A 16 -2.678 3.748 -4.836 1.00 0.00 C ATOM 255 C ASP A 16 -3.435 2.360 -4.885 1.00 0.00 C ATOM 256 O ASP A 16 -4.568 2.295 -5.372 1.00 0.00 O ATOM 257 CB ASP A 16 -2.322 4.198 -6.278 1.00 0.00 C ATOM 258 CG ASP A 16 -1.807 5.636 -6.446 1.00 0.00 C ATOM 259 OD1 ASP A 16 -2.517 6.583 -6.766 1.00 0.00 O ATOM 260 OD2 ASP A 16 -0.468 5.732 -6.213 1.00 0.00 O ATOM 0 H ASP A 16 -0.586 3.570 -4.622 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.368 4.429 -4.338 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.565 3.518 -6.669 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.209 4.080 -6.900 1.00 0.00 H new ATOM 266 N TYR A 17 -2.845 1.259 -4.376 1.00 0.00 N ATOM 267 CA TYR A 17 -3.573 0.029 -3.985 1.00 0.00 C ATOM 268 C TYR A 17 -4.220 0.241 -2.582 1.00 0.00 C ATOM 269 O TYR A 17 -5.437 0.095 -2.481 1.00 0.00 O ATOM 270 CB TYR A 17 -2.604 -1.199 -4.057 1.00 0.00 C ATOM 271 CG TYR A 17 -2.892 -2.416 -3.148 1.00 0.00 C ATOM 272 CD1 TYR A 17 -4.052 -3.177 -3.319 1.00 0.00 C ATOM 273 CD2 TYR A 17 -2.082 -2.642 -2.028 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.415 -4.124 -2.363 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.445 -3.591 -1.077 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.618 -4.322 -1.237 1.00 0.00 C ATOM 277 OH TYR A 17 -4.011 -5.191 -0.256 1.00 0.00 O ATOM 0 H TYR A 17 -1.839 1.196 -4.222 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.388 -0.184 -4.677 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.590 -1.551 -5.089 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.599 -0.843 -3.828 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.668 -3.031 -4.194 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.171 -2.077 -1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.316 -4.705 -2.495 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.816 -3.760 -0.215 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.987 -5.165 -0.167 1.00 0.00 H new ATOM 287 N VAL A 18 -3.449 0.579 -1.527 1.00 0.00 N ATOM 288 CA VAL A 18 -4.017 0.808 -0.149 1.00 0.00 C ATOM 289 C VAL A 18 -5.277 1.698 -0.020 1.00 0.00 C ATOM 290 O VAL A 18 -6.132 1.416 0.812 1.00 0.00 O ATOM 291 CB VAL A 18 -2.891 1.418 0.747 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.632 2.925 0.618 1.00 0.00 C ATOM 293 CG2 VAL A 18 -3.148 1.193 2.239 1.00 0.00 C ATOM 0 H VAL A 18 -2.438 0.703 -1.585 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.360 -0.178 0.163 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.023 0.881 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.828 3.215 1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.346 3.159 -0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.538 3.473 0.876 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.338 1.635 2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.092 1.660 2.520 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.198 0.123 2.442 1.00 0.00 H new ATOM 303 N ASP A 19 -5.330 2.808 -0.751 1.00 0.00 N ATOM 304 CA ASP A 19 -6.334 3.869 -0.494 1.00 0.00 C ATOM 305 C ASP A 19 -7.783 3.450 -0.988 1.00 0.00 C ATOM 306 O ASP A 19 -8.807 3.558 -0.316 1.00 0.00 O ATOM 307 CB ASP A 19 -5.787 5.136 -1.176 1.00 0.00 C ATOM 308 CG ASP A 19 -6.399 6.439 -0.679 1.00 0.00 C ATOM 309 OD1 ASP A 19 -7.290 7.045 -1.264 1.00 0.00 O ATOM 310 OD2 ASP A 19 -5.843 6.855 0.491 1.00 0.00 O ATOM 0 H ASP A 19 -4.698 3.008 -1.526 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.471 4.049 0.572 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.708 5.176 -1.026 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.957 5.057 -2.250 1.00 0.00 H new ATOM 316 N ARG A 20 -7.729 2.885 -2.188 1.00 0.00 N ATOM 317 CA ARG A 20 -8.676 1.979 -2.834 1.00 0.00 C ATOM 318 C ARG A 20 -9.059 0.674 -2.071 1.00 0.00 C ATOM 319 O ARG A 20 -10.250 0.379 -1.959 1.00 0.00 O ATOM 320 CB ARG A 20 -7.891 1.763 -4.167 1.00 0.00 C ATOM 321 CG ARG A 20 -8.581 0.873 -5.234 1.00 0.00 C ATOM 322 CD ARG A 20 -8.190 1.133 -6.705 1.00 0.00 C ATOM 323 NE ARG A 20 -6.714 1.110 -6.918 1.00 0.00 N ATOM 324 CZ ARG A 20 -6.097 0.975 -8.089 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.711 0.705 -9.212 1.00 0.00 N ATOM 326 NH2 ARG A 20 -4.806 1.122 -8.109 1.00 0.00 N ATOM 0 H ARG A 20 -6.934 3.070 -2.800 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.687 2.376 -2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.695 2.739 -4.611 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.924 1.322 -3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.362 -0.169 -5.002 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.659 1.001 -5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.657 0.380 -7.340 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.583 2.101 -7.016 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.124 1.206 -6.091 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.724 0.585 -9.223 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.177 0.615 -10.076 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.303 1.333 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.295 1.026 -8.987 1.00 0.00 H new ATOM 340 N PHE A 21 -8.091 -0.075 -1.521 1.00 0.00 N ATOM 341 CA PHE A 21 -8.329 -1.121 -0.496 1.00 0.00 C ATOM 342 C PHE A 21 -9.050 -0.600 0.802 1.00 0.00 C ATOM 343 O PHE A 21 -9.956 -1.266 1.306 1.00 0.00 O ATOM 344 CB PHE A 21 -6.961 -1.764 -0.166 1.00 0.00 C ATOM 345 CG PHE A 21 -7.018 -3.181 0.429 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.386 -4.264 -0.378 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.670 -3.408 1.764 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.401 -5.555 0.143 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.684 -4.702 2.283 1.00 0.00 C ATOM 350 CZ PHE A 21 -7.048 -5.774 1.472 1.00 0.00 C ATOM 0 H PHE A 21 -7.108 0.024 -1.774 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.022 -1.855 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.366 -1.796 -1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.435 -1.116 0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.660 -4.097 -1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.389 -2.578 2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.687 -6.387 -0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.412 -4.873 3.314 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.056 -6.776 1.874 1.00 0.00 H new ATOM 360 N TYR A 22 -8.668 0.587 1.308 1.00 0.00 N ATOM 361 CA TYR A 22 -9.298 1.214 2.494 1.00 0.00 C ATOM 362 C TYR A 22 -10.726 1.789 2.260 1.00 0.00 C ATOM 363 O TYR A 22 -11.540 1.650 3.170 1.00 0.00 O ATOM 364 CB TYR A 22 -8.312 2.296 3.025 1.00 0.00 C ATOM 365 CG TYR A 22 -8.582 2.748 4.472 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.054 2.018 5.543 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.353 3.886 4.733 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.289 2.425 6.855 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.590 4.288 6.046 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.056 3.560 7.106 1.00 0.00 C ATOM 371 OH TYR A 22 -9.261 3.971 8.398 1.00 0.00 O ATOM 0 H TYR A 22 -7.912 1.143 0.908 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.470 0.434 3.236 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.296 1.906 2.963 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.360 3.166 2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.462 1.135 5.352 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.766 4.455 3.913 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.876 1.860 7.678 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.189 5.165 6.242 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.602 4.890 8.399 1.00 0.00 H new ATOM 381 N LYS A 23 -11.077 2.375 1.101 1.00 0.00 N ATOM 382 CA LYS A 23 -12.491 2.597 0.726 1.00 0.00 C ATOM 383 C LYS A 23 -13.240 1.333 0.177 1.00 0.00 C ATOM 384 O LYS A 23 -14.468 1.320 0.220 1.00 0.00 O ATOM 385 CB LYS A 23 -12.561 3.753 -0.283 1.00 0.00 C ATOM 386 CG LYS A 23 -13.973 4.244 -0.701 1.00 0.00 C ATOM 387 CD LYS A 23 -14.910 4.598 0.485 1.00 0.00 C ATOM 388 CE LYS A 23 -16.365 4.838 0.060 1.00 0.00 C ATOM 389 NZ LYS A 23 -17.253 4.805 1.260 1.00 0.00 N ATOM 0 H LYS A 23 -10.405 2.704 0.408 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.019 2.845 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.019 4.601 0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.029 3.448 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.865 5.123 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.448 3.471 -1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.881 3.789 1.215 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.532 5.491 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.453 5.801 -0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.675 4.076 -0.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.247 4.763 0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.031 3.966 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.101 5.663 1.828 1.00 0.00 H new ATOM 403 N THR A 24 -12.565 0.280 -0.301 1.00 0.00 N ATOM 404 CA THR A 24 -13.195 -1.068 -0.455 1.00 0.00 C ATOM 405 C THR A 24 -13.607 -1.696 0.922 1.00 0.00 C ATOM 406 O THR A 24 -14.769 -2.067 1.084 1.00 0.00 O ATOM 407 CB THR A 24 -12.263 -1.987 -1.282 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.936 -1.401 -2.540 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.850 -3.364 -1.627 1.00 0.00 C ATOM 0 H THR A 24 -11.588 0.319 -0.590 1.00 0.00 H new ATOM 0 HA THR A 24 -14.130 -0.954 -1.004 1.00 0.00 H new ATOM 0 HB THR A 24 -11.400 -2.111 -0.627 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.315 -0.656 -2.402 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.124 -3.934 -2.207 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.082 -3.901 -0.707 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.761 -3.235 -2.212 1.00 0.00 H new ATOM 417 N LEU A 25 -12.724 -1.746 1.930 1.00 0.00 N ATOM 418 CA LEU A 25 -13.081 -2.034 3.342 1.00 0.00 C ATOM 419 C LEU A 25 -14.025 -0.966 3.995 1.00 0.00 C ATOM 420 O LEU A 25 -14.952 -1.367 4.698 1.00 0.00 O ATOM 421 CB LEU A 25 -11.740 -2.176 4.124 1.00 0.00 C ATOM 422 CG LEU A 25 -11.716 -3.178 5.308 1.00 0.00 C ATOM 423 CD1 LEU A 25 -10.310 -3.186 5.924 1.00 0.00 C ATOM 424 CD2 LEU A 25 -12.745 -2.903 6.416 1.00 0.00 C ATOM 0 H LEU A 25 -11.726 -1.586 1.794 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.666 -2.953 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.965 -2.470 3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.466 -1.193 4.507 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.988 -4.145 4.885 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.282 -3.888 6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.584 -3.490 5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.064 -2.186 6.282 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.649 -3.657 7.197 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.567 -1.915 6.841 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.750 -2.941 5.997 1.00 0.00 H new ATOM 436 N ARG A 26 -13.918 0.351 3.711 1.00 0.00 N ATOM 437 CA ARG A 26 -15.019 1.324 3.967 1.00 0.00 C ATOM 438 C ARG A 26 -16.111 1.394 2.832 1.00 0.00 C ATOM 439 O ARG A 26 -16.781 2.406 2.612 1.00 0.00 O ATOM 440 CB ARG A 26 -14.359 2.710 4.246 1.00 0.00 C ATOM 441 CG ARG A 26 -13.559 2.788 5.571 1.00 0.00 C ATOM 442 CD ARG A 26 -14.427 3.092 6.806 1.00 0.00 C ATOM 443 NE ARG A 26 -13.720 2.626 8.024 1.00 0.00 N ATOM 444 CZ ARG A 26 -12.754 3.264 8.676 1.00 0.00 C ATOM 445 NH1 ARG A 26 -12.392 4.495 8.421 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.135 2.611 9.614 1.00 0.00 N ATOM 0 H ARG A 26 -13.082 0.771 3.304 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.588 0.984 4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.692 2.953 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.138 3.472 4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -13.040 1.842 5.727 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.794 3.559 5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -14.625 4.162 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -15.393 2.594 6.718 1.00 0.00 H new ATOM 0 HE ARG A 26 -14.005 1.722 8.400 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.860 5.022 7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.641 4.928 8.959 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.398 1.648 9.824 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.387 3.062 10.141 1.00 0.00 H new ATOM 460 N ALA A 27 -16.332 0.254 2.176 1.00 0.00 N ATOM 461 CA ALA A 27 -17.648 -0.266 1.777 1.00 0.00 C ATOM 462 C ALA A 27 -18.018 -1.662 2.391 1.00 0.00 C ATOM 463 O ALA A 27 -19.217 -1.907 2.551 1.00 0.00 O ATOM 464 CB ALA A 27 -17.660 -0.299 0.236 1.00 0.00 C ATOM 0 H ALA A 27 -15.569 -0.361 1.895 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.419 0.393 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.620 -0.679 -0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.507 0.709 -0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.861 -0.949 -0.120 1.00 0.00 H new ATOM 470 N GLU A 28 -17.075 -2.542 2.814 1.00 0.00 N ATOM 471 CA GLU A 28 -17.367 -3.693 3.710 1.00 0.00 C ATOM 472 C GLU A 28 -17.970 -3.254 5.093 1.00 0.00 C ATOM 473 O GLU A 28 -18.946 -3.850 5.552 1.00 0.00 O ATOM 474 CB GLU A 28 -16.070 -4.520 3.971 1.00 0.00 C ATOM 475 CG GLU A 28 -15.294 -5.056 2.742 1.00 0.00 C ATOM 476 CD GLU A 28 -14.131 -5.981 3.082 1.00 0.00 C ATOM 477 OE1 GLU A 28 -12.956 -5.632 3.066 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.543 -7.239 3.400 1.00 0.00 O ATOM 0 H GLU A 28 -16.093 -2.475 2.545 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.112 -4.299 3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.388 -3.899 4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.337 -5.372 4.596 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -15.989 -5.590 2.094 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -14.913 -4.209 2.171 1.00 0.00 H new ATOM 486 N GLN A 29 -17.412 -2.199 5.727 1.00 0.00 N ATOM 487 CA GLN A 29 -18.000 -1.556 6.922 1.00 0.00 C ATOM 488 C GLN A 29 -19.287 -0.717 6.592 1.00 0.00 C ATOM 489 O GLN A 29 -20.304 -0.908 7.262 1.00 0.00 O ATOM 490 CB GLN A 29 -16.946 -0.643 7.621 1.00 0.00 C ATOM 491 CG GLN A 29 -15.679 -1.355 8.162 1.00 0.00 C ATOM 492 CD GLN A 29 -14.921 -0.621 9.273 1.00 0.00 C ATOM 493 OE1 GLN A 29 -13.930 0.072 9.053 1.00 0.00 O ATOM 494 NE2 GLN A 29 -15.352 -0.759 10.505 1.00 0.00 N ATOM 0 H GLN A 29 -16.539 -1.769 5.423 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.299 -2.361 7.593 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.633 0.124 6.913 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.432 -0.131 8.451 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.969 -2.337 8.535 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.995 -1.519 7.329 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -16.174 -1.332 10.697 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.865 -0.293 11.271 1.00 0.00 H new