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 -26:sc= 0.00195 USER MOD Single : A 22 TYR OH : rot 180:sc= 0.556 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0.592 (180deg=0.525) USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc= 0.861 K(o=0.86,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.539 2.361 -2.769 1.00 0.00 N ATOM 230 CA ARG A 15 -0.287 3.383 -2.076 1.00 0.00 C ATOM 231 C ARG A 15 -1.451 4.023 -2.927 1.00 0.00 C ATOM 232 O ARG A 15 -2.287 4.723 -2.352 1.00 0.00 O ATOM 233 CB ARG A 15 0.709 4.468 -1.547 1.00 0.00 C ATOM 234 CG ARG A 15 1.247 4.362 -0.092 1.00 0.00 C ATOM 235 CD ARG A 15 2.165 3.174 0.264 1.00 0.00 C ATOM 236 NE ARG A 15 1.379 1.918 0.413 1.00 0.00 N ATOM 237 CZ ARG A 15 1.241 1.180 1.511 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.749 1.492 2.676 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.554 0.082 1.413 1.00 0.00 N ATOM 0 HA ARG A 15 -0.834 2.889 -1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.570 4.476 -2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.220 5.437 -1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.791 5.280 0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.388 4.331 0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.918 3.046 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.697 3.386 1.191 1.00 0.00 H new ATOM 0 HE ARG A 15 0.892 1.587 -0.420 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.291 2.349 2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.603 0.878 3.477 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.144 -0.185 0.518 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.424 -0.513 2.231 1.00 0.00 H new ATOM 253 N ASP A 16 -1.602 3.743 -4.232 1.00 0.00 N ATOM 254 CA ASP A 16 -2.925 3.699 -4.909 1.00 0.00 C ATOM 255 C ASP A 16 -3.700 2.332 -4.803 1.00 0.00 C ATOM 256 O ASP A 16 -4.882 2.274 -5.144 1.00 0.00 O ATOM 257 CB ASP A 16 -2.617 4.058 -6.385 1.00 0.00 C ATOM 258 CG ASP A 16 -3.836 4.250 -7.287 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.357 3.335 -7.920 1.00 0.00 O ATOM 260 OD2 ASP A 16 -4.296 5.531 -7.281 1.00 0.00 O ATOM 0 H ASP A 16 -0.818 3.540 -4.853 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.607 4.393 -4.418 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.027 4.975 -6.402 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.994 3.270 -6.809 1.00 0.00 H new ATOM 266 N TYR A 17 -3.056 1.255 -4.334 1.00 0.00 N ATOM 267 CA TYR A 17 -3.717 0.026 -3.866 1.00 0.00 C ATOM 268 C TYR A 17 -4.244 0.270 -2.420 1.00 0.00 C ATOM 269 O TYR A 17 -5.441 0.094 -2.217 1.00 0.00 O ATOM 270 CB TYR A 17 -2.726 -1.178 -4.023 1.00 0.00 C ATOM 271 CG TYR A 17 -2.875 -2.354 -3.033 1.00 0.00 C ATOM 272 CD1 TYR A 17 -3.959 -3.231 -3.127 1.00 0.00 C ATOM 273 CD2 TYR A 17 -2.036 -2.421 -1.914 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.221 -4.134 -2.098 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.303 -3.319 -0.885 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.403 -4.166 -0.970 1.00 0.00 C ATOM 277 OH TYR A 17 -3.713 -4.983 0.084 1.00 0.00 O ATOM 0 H TYR A 17 -2.039 1.211 -4.267 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.589 -0.236 -4.464 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.833 -1.573 -5.033 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.710 -0.792 -3.937 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.595 -3.209 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.176 -1.771 -1.849 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.060 -4.810 -2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.656 -3.358 -0.021 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.679 -5.149 0.096 1.00 0.00 H new ATOM 287 N VAL A 18 -3.410 0.687 -1.443 1.00 0.00 N ATOM 288 CA VAL A 18 -3.878 0.918 -0.033 1.00 0.00 C ATOM 289 C VAL A 18 -5.160 1.762 0.162 1.00 0.00 C ATOM 290 O VAL A 18 -6.024 1.377 0.949 1.00 0.00 O ATOM 291 CB VAL A 18 -2.703 1.562 0.763 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.458 3.061 0.561 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.864 1.385 2.273 1.00 0.00 C ATOM 0 H VAL A 18 -2.418 0.873 -1.588 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.167 -0.066 0.335 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.856 1.018 0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.613 3.377 1.173 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.239 3.256 -0.489 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.348 3.618 0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.022 1.850 2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.792 1.857 2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.894 0.322 2.514 1.00 0.00 H new ATOM 303 N ASP A 19 -5.244 2.917 -0.501 1.00 0.00 N ATOM 304 CA ASP A 19 -6.343 3.875 -0.235 1.00 0.00 C ATOM 305 C ASP A 19 -7.725 3.415 -0.865 1.00 0.00 C ATOM 306 O ASP A 19 -8.814 3.662 -0.352 1.00 0.00 O ATOM 307 CB ASP A 19 -5.870 5.245 -0.742 1.00 0.00 C ATOM 308 CG ASP A 19 -6.741 6.425 -0.314 1.00 0.00 C ATOM 309 OD1 ASP A 19 -6.926 6.748 0.855 1.00 0.00 O ATOM 310 OD2 ASP A 19 -7.285 7.081 -1.376 1.00 0.00 O ATOM 0 H ASP A 19 -4.581 3.217 -1.216 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.554 3.927 0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.853 5.416 -0.388 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.829 5.219 -1.831 1.00 0.00 H new ATOM 316 N ARG A 20 -7.582 2.704 -1.982 1.00 0.00 N ATOM 317 CA ARG A 20 -8.576 1.926 -2.709 1.00 0.00 C ATOM 318 C ARG A 20 -8.998 0.575 -2.047 1.00 0.00 C ATOM 319 O ARG A 20 -10.186 0.257 -2.038 1.00 0.00 O ATOM 320 CB ARG A 20 -7.835 1.790 -4.068 1.00 0.00 C ATOM 321 CG ARG A 20 -8.653 1.130 -5.209 1.00 0.00 C ATOM 322 CD ARG A 20 -8.267 1.566 -6.638 1.00 0.00 C ATOM 323 NE ARG A 20 -6.831 1.313 -6.953 1.00 0.00 N ATOM 324 CZ ARG A 20 -6.352 0.413 -7.805 1.00 0.00 C ATOM 325 NH1 ARG A 20 -7.086 -0.494 -8.399 1.00 0.00 N ATOM 326 NH2 ARG A 20 -5.078 0.442 -8.055 1.00 0.00 N ATOM 0 H ARG A 20 -6.674 2.656 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.561 2.389 -2.762 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.524 2.783 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.927 1.207 -3.911 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.541 0.048 -5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.708 1.353 -5.052 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.891 1.034 -7.356 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.479 2.628 -6.758 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.147 1.890 -6.464 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.089 -0.538 -8.217 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.655 -1.157 -9.043 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.485 1.138 -7.603 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.670 -0.232 -8.703 1.00 0.00 H new ATOM 340 N PHE A 21 -8.061 -0.196 -1.471 1.00 0.00 N ATOM 341 CA PHE A 21 -8.331 -1.275 -0.491 1.00 0.00 C ATOM 342 C PHE A 21 -9.044 -0.790 0.813 1.00 0.00 C ATOM 343 O PHE A 21 -10.010 -1.413 1.255 1.00 0.00 O ATOM 344 CB PHE A 21 -6.951 -1.917 -0.169 1.00 0.00 C ATOM 345 CG PHE A 21 -6.996 -3.298 0.497 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.338 -4.430 -0.251 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.660 -3.443 1.847 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.338 -5.690 0.342 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.663 -4.704 2.440 1.00 0.00 C ATOM 350 CZ PHE A 21 -6.999 -5.826 1.687 1.00 0.00 C ATOM 0 H PHE A 21 -7.068 -0.088 -1.676 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.031 -1.989 -0.925 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.385 -2.000 -1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.399 -1.239 0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.603 -4.326 -1.293 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.397 -2.574 2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.600 -6.561 -0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.405 -4.811 3.483 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.997 -6.804 2.146 1.00 0.00 H new ATOM 360 N TYR A 22 -8.583 0.329 1.399 1.00 0.00 N ATOM 361 CA TYR A 22 -9.260 0.985 2.544 1.00 0.00 C ATOM 362 C TYR A 22 -10.654 1.603 2.222 1.00 0.00 C ATOM 363 O TYR A 22 -11.545 1.449 3.051 1.00 0.00 O ATOM 364 CB TYR A 22 -8.259 2.026 3.126 1.00 0.00 C ATOM 365 CG TYR A 22 -8.716 2.694 4.436 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.733 1.968 5.632 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.181 4.014 4.427 1.00 0.00 C ATOM 368 CE1 TYR A 22 -9.221 2.549 6.799 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.667 4.594 5.597 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.688 3.861 6.780 1.00 0.00 C ATOM 371 OH TYR A 22 -10.202 4.422 7.920 1.00 0.00 O ATOM 0 H TYR A 22 -7.734 0.807 1.097 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.510 0.224 3.283 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.303 1.533 3.300 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.087 2.801 2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.366 0.952 5.650 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.163 4.585 3.510 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.237 1.983 7.719 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.027 5.612 5.586 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.481 5.343 7.734 1.00 0.00 H new ATOM 381 N LYS A 23 -10.895 2.249 1.076 1.00 0.00 N ATOM 382 CA LYS A 23 -12.263 2.578 0.612 1.00 0.00 C ATOM 383 C LYS A 23 -13.084 1.362 0.075 1.00 0.00 C ATOM 384 O LYS A 23 -14.306 1.398 0.168 1.00 0.00 O ATOM 385 CB LYS A 23 -12.128 3.698 -0.433 1.00 0.00 C ATOM 386 CG LYS A 23 -13.408 4.314 -1.070 1.00 0.00 C ATOM 387 CD LYS A 23 -14.627 4.612 -0.162 1.00 0.00 C ATOM 388 CE LYS A 23 -14.373 5.543 1.035 1.00 0.00 C ATOM 389 NZ LYS A 23 -15.581 5.524 1.911 1.00 0.00 N ATOM 0 H LYS A 23 -10.159 2.560 0.442 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.850 2.907 1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.571 4.512 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.512 3.313 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.119 5.248 -1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.741 3.639 -1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.412 5.052 -0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.011 3.665 0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.496 5.214 1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.170 6.557 0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.369 6.009 2.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.365 6.010 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.852 4.539 2.107 1.00 0.00 H new ATOM 403 N THR A 24 -12.475 0.272 -0.408 1.00 0.00 N ATOM 404 CA THR A 24 -13.171 -1.040 -0.551 1.00 0.00 C ATOM 405 C THR A 24 -13.645 -1.600 0.827 1.00 0.00 C ATOM 406 O THR A 24 -14.841 -1.838 0.976 1.00 0.00 O ATOM 407 CB THR A 24 -12.279 -2.033 -1.333 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.894 -1.501 -2.599 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.942 -3.381 -1.653 1.00 0.00 C ATOM 0 H THR A 24 -11.501 0.259 -0.710 1.00 0.00 H new ATOM 0 HA THR A 24 -14.081 -0.891 -1.133 1.00 0.00 H new ATOM 0 HB THR A 24 -11.437 -2.190 -0.659 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.259 -0.767 -2.466 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.241 -4.010 -2.202 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.224 -3.877 -0.724 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.832 -3.214 -2.260 1.00 0.00 H new ATOM 417 N LEU A 25 -12.790 -1.708 1.854 1.00 0.00 N ATOM 418 CA LEU A 25 -13.218 -1.963 3.251 1.00 0.00 C ATOM 419 C LEU A 25 -14.216 -0.892 3.802 1.00 0.00 C ATOM 420 O LEU A 25 -15.268 -1.306 4.296 1.00 0.00 O ATOM 421 CB LEU A 25 -11.914 -2.100 4.094 1.00 0.00 C ATOM 422 CG LEU A 25 -12.008 -2.567 5.574 1.00 0.00 C ATOM 423 CD1 LEU A 25 -12.423 -1.447 6.546 1.00 0.00 C ATOM 424 CD2 LEU A 25 -12.900 -3.808 5.767 1.00 0.00 C ATOM 0 H LEU A 25 -11.779 -1.622 1.747 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.801 -2.882 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.259 -2.797 3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.417 -1.130 4.088 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.988 -2.855 5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.468 -1.844 7.560 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.692 -0.640 6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.403 -1.064 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.922 -4.080 6.822 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.912 -3.585 5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.498 -4.639 5.186 1.00 0.00 H new ATOM 436 N ARG A 26 -14.003 0.438 3.648 1.00 0.00 N ATOM 437 CA ARG A 26 -15.049 1.452 3.952 1.00 0.00 C ATOM 438 C ARG A 26 -16.095 1.704 2.791 1.00 0.00 C ATOM 439 O ARG A 26 -16.645 2.800 2.624 1.00 0.00 O ATOM 440 CB ARG A 26 -14.346 2.787 4.359 1.00 0.00 C ATOM 441 CG ARG A 26 -13.290 2.814 5.495 1.00 0.00 C ATOM 442 CD ARG A 26 -13.744 2.282 6.866 1.00 0.00 C ATOM 443 NE ARG A 26 -12.644 2.546 7.834 1.00 0.00 N ATOM 444 CZ ARG A 26 -12.702 2.375 9.149 1.00 0.00 C ATOM 445 NH1 ARG A 26 -13.662 1.734 9.763 1.00 0.00 N ATOM 446 NH2 ARG A 26 -11.736 2.872 9.863 1.00 0.00 N ATOM 0 H ARG A 26 -13.123 0.834 3.317 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.644 1.050 4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.864 3.181 3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.131 3.491 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.426 2.233 5.172 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.952 3.842 5.623 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -14.662 2.776 7.184 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.959 1.215 6.811 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.764 2.890 7.451 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -14.429 1.328 9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.644 1.640 10.778 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.971 3.371 9.409 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.743 2.763 10.877 1.00 0.00 H new ATOM 460 N ALA A 27 -16.400 0.630 2.056 1.00 0.00 N ATOM 461 CA ALA A 27 -17.636 0.399 1.287 1.00 0.00 C ATOM 462 C ALA A 27 -18.252 -1.025 1.534 1.00 0.00 C ATOM 463 O ALA A 27 -19.478 -1.134 1.581 1.00 0.00 O ATOM 464 CB ALA A 27 -17.330 0.629 -0.205 1.00 0.00 C ATOM 0 H ALA A 27 -15.752 -0.153 1.974 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.394 1.104 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.234 0.463 -0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -16.985 1.652 -0.352 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.554 -0.065 -0.529 1.00 0.00 H new ATOM 470 N GLU A 28 -17.471 -2.108 1.767 1.00 0.00 N ATOM 471 CA GLU A 28 -17.939 -3.367 2.399 1.00 0.00 C ATOM 472 C GLU A 28 -18.596 -3.148 3.804 1.00 0.00 C ATOM 473 O GLU A 28 -19.673 -3.691 4.059 1.00 0.00 O ATOM 474 CB GLU A 28 -16.721 -4.328 2.535 1.00 0.00 C ATOM 475 CG GLU A 28 -16.099 -4.842 1.213 1.00 0.00 C ATOM 476 CD GLU A 28 -14.869 -5.722 1.423 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.742 -5.281 1.630 1.00 0.00 O ATOM 478 OE2 GLU A 28 -15.162 -7.050 1.357 1.00 0.00 O ATOM 0 H GLU A 28 -16.482 -2.132 1.517 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.714 -3.791 1.760 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.944 -3.816 3.102 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -17.030 -5.191 3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.851 -5.407 0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.824 -3.988 0.593 1.00 0.00 H new ATOM 486 N GLN A 29 -17.990 -2.312 4.677 1.00 0.00 N ATOM 487 CA GLN A 29 -18.665 -1.785 5.886 1.00 0.00 C ATOM 488 C GLN A 29 -19.857 -0.821 5.545 1.00 0.00 C ATOM 489 O GLN A 29 -20.960 -1.026 6.059 1.00 0.00 O ATOM 490 CB GLN A 29 -17.645 -1.045 6.800 1.00 0.00 C ATOM 491 CG GLN A 29 -16.480 -1.901 7.355 1.00 0.00 C ATOM 492 CD GLN A 29 -15.742 -1.268 8.538 1.00 0.00 C ATOM 493 OE1 GLN A 29 -15.286 -0.130 8.493 1.00 0.00 O ATOM 494 NE2 GLN A 29 -15.584 -1.983 9.626 1.00 0.00 N ATOM 0 H GLN A 29 -17.030 -1.986 4.566 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.078 -2.647 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -17.221 -0.213 6.238 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -18.188 -0.617 7.643 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.871 -2.871 7.663 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.766 -2.086 6.553 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -15.960 -2.930 9.673 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -15.086 -1.592 10.425 1.00 0.00 H new