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 -38:sc= 0.449 USER MOD Single : A 22 TYR OH : rot 180:sc= 0.54 USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= 0.416 (180deg=0.263) USER MOD Single : A 24 THR OG1 : rot 60:sc= 1.19 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.403 2.320 -2.721 1.00 0.00 N ATOM 230 CA ARG A 15 -0.377 3.313 -1.943 1.00 0.00 C ATOM 231 C ARG A 15 -1.517 4.047 -2.752 1.00 0.00 C ATOM 232 O ARG A 15 -2.362 4.705 -2.143 1.00 0.00 O ATOM 233 CB ARG A 15 0.630 4.341 -1.349 1.00 0.00 C ATOM 234 CG ARG A 15 1.815 3.845 -0.465 1.00 0.00 C ATOM 235 CD ARG A 15 1.488 3.186 0.893 1.00 0.00 C ATOM 236 NE ARG A 15 0.988 1.793 0.713 1.00 0.00 N ATOM 237 CZ ARG A 15 0.923 0.855 1.654 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.310 1.036 2.891 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.438 -0.306 1.321 1.00 0.00 N ATOM 0 HA ARG A 15 -0.913 2.771 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.058 4.896 -2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.056 5.051 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.391 3.130 -1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.466 4.698 -0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.380 3.176 1.519 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.738 3.779 1.416 1.00 0.00 H new ATOM 0 HE ARG A 15 0.665 1.535 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.688 1.938 3.180 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.234 0.275 3.566 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.123 -0.472 0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.373 -1.050 2.016 1.00 0.00 H new ATOM 253 N ASP A 16 -1.637 3.891 -4.082 1.00 0.00 N ATOM 254 CA ASP A 16 -2.950 3.853 -4.777 1.00 0.00 C ATOM 255 C ASP A 16 -3.684 2.456 -4.763 1.00 0.00 C ATOM 256 O ASP A 16 -4.866 2.388 -5.103 1.00 0.00 O ATOM 257 CB ASP A 16 -2.655 4.312 -6.226 1.00 0.00 C ATOM 258 CG ASP A 16 -3.889 4.667 -7.057 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.291 3.997 -8.002 1.00 0.00 O ATOM 260 OD2 ASP A 16 -4.499 5.803 -6.620 1.00 0.00 O ATOM 0 H ASP A 16 -0.838 3.788 -4.707 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.650 4.500 -4.249 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.999 5.181 -6.189 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.107 3.520 -6.737 1.00 0.00 H new ATOM 266 N TYR A 17 -3.012 1.369 -4.340 1.00 0.00 N ATOM 267 CA TYR A 17 -3.677 0.111 -3.937 1.00 0.00 C ATOM 268 C TYR A 17 -4.208 0.245 -2.474 1.00 0.00 C ATOM 269 O TYR A 17 -5.393 -0.012 -2.279 1.00 0.00 O ATOM 270 CB TYR A 17 -2.700 -1.091 -4.166 1.00 0.00 C ATOM 271 CG TYR A 17 -2.900 -2.340 -3.278 1.00 0.00 C ATOM 272 CD1 TYR A 17 -4.021 -3.160 -3.446 1.00 0.00 C ATOM 273 CD2 TYR A 17 -2.089 -2.510 -2.151 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.350 -4.100 -2.472 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.419 -3.449 -1.180 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.559 -4.234 -1.333 1.00 0.00 C ATOM 277 OH TYR A 17 -3.932 -5.086 -0.329 1.00 0.00 O ATOM 0 H TYR A 17 -1.995 1.336 -4.267 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.552 -0.090 -4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.782 -1.400 -5.208 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.681 -0.732 -4.020 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.632 -3.064 -4.332 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.200 -1.908 -2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.220 -4.726 -2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.792 -3.569 -0.309 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.905 -5.057 -0.220 1.00 0.00 H new ATOM 287 N VAL A 18 -3.396 0.639 -1.467 1.00 0.00 N ATOM 288 CA VAL A 18 -3.901 0.833 -0.059 1.00 0.00 C ATOM 289 C VAL A 18 -5.195 1.666 0.118 1.00 0.00 C ATOM 290 O VAL A 18 -6.054 1.307 0.919 1.00 0.00 O ATOM 291 CB VAL A 18 -2.767 1.478 0.800 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.556 2.994 0.685 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.982 1.234 2.295 1.00 0.00 C ATOM 0 H VAL A 18 -2.401 0.830 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.176 -0.169 0.269 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.894 0.981 0.378 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.737 3.298 1.337 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.313 3.250 -0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.468 3.512 0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.173 1.698 2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.934 1.668 2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.993 0.162 2.491 1.00 0.00 H new ATOM 303 N ASP A 19 -5.277 2.795 -0.577 1.00 0.00 N ATOM 304 CA ASP A 19 -6.352 3.784 -0.362 1.00 0.00 C ATOM 305 C ASP A 19 -7.746 3.318 -0.947 1.00 0.00 C ATOM 306 O ASP A 19 -8.823 3.530 -0.399 1.00 0.00 O ATOM 307 CB ASP A 19 -5.850 5.088 -1.002 1.00 0.00 C ATOM 308 CG ASP A 19 -6.475 6.355 -0.432 1.00 0.00 C ATOM 309 OD1 ASP A 19 -6.096 6.895 0.601 1.00 0.00 O ATOM 310 OD2 ASP A 19 -7.503 6.818 -1.194 1.00 0.00 O ATOM 0 H ASP A 19 -4.610 3.059 -1.303 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.550 3.916 0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.768 5.145 -0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.048 5.051 -2.073 1.00 0.00 H new ATOM 316 N ARG A 20 -7.604 2.652 -2.086 1.00 0.00 N ATOM 317 CA ARG A 20 -8.560 1.814 -2.802 1.00 0.00 C ATOM 318 C ARG A 20 -8.987 0.489 -2.095 1.00 0.00 C ATOM 319 O ARG A 20 -10.179 0.179 -2.059 1.00 0.00 O ATOM 320 CB ARG A 20 -7.759 1.627 -4.126 1.00 0.00 C ATOM 321 CG ARG A 20 -8.517 0.949 -5.288 1.00 0.00 C ATOM 322 CD ARG A 20 -7.630 0.836 -6.546 1.00 0.00 C ATOM 323 NE ARG A 20 -8.338 0.139 -7.657 1.00 0.00 N ATOM 324 CZ ARG A 20 -8.408 -1.183 -7.830 1.00 0.00 C ATOM 325 NH1 ARG A 20 -7.894 -2.050 -6.993 1.00 0.00 N ATOM 326 NH2 ARG A 20 -9.025 -1.637 -8.882 1.00 0.00 N ATOM 0 H ARG A 20 -6.716 2.690 -2.587 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.553 2.251 -2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.419 2.606 -4.463 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.868 1.038 -3.908 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.844 -0.044 -4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.414 1.522 -5.523 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.332 1.832 -6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.716 0.295 -6.300 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.811 0.724 -8.346 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.409 -1.725 -6.156 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.979 -3.049 -7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.440 -0.987 -9.550 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.093 -2.643 -9.039 1.00 0.00 H new ATOM 340 N PHE A 21 -8.045 -0.269 -1.510 1.00 0.00 N ATOM 341 CA PHE A 21 -8.314 -1.332 -0.514 1.00 0.00 C ATOM 342 C PHE A 21 -9.024 -0.825 0.785 1.00 0.00 C ATOM 343 O PHE A 21 -9.974 -1.455 1.249 1.00 0.00 O ATOM 344 CB PHE A 21 -6.938 -1.979 -0.183 1.00 0.00 C ATOM 345 CG PHE A 21 -6.992 -3.374 0.457 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.288 -4.500 -0.320 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.704 -3.536 1.816 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.286 -5.769 0.252 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.702 -4.807 2.387 1.00 0.00 C ATOM 350 CZ PHE A 21 -6.992 -5.922 1.605 1.00 0.00 C ATOM 0 H PHE A 21 -7.052 -0.161 -1.717 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.016 -2.050 -0.939 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.358 -2.044 -1.103 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.397 -1.313 0.488 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.519 -4.384 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.482 -2.672 2.425 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.512 -6.635 -0.353 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.476 -4.927 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.989 -6.907 2.048 1.00 0.00 H new ATOM 360 N TYR A 22 -8.580 0.315 1.344 1.00 0.00 N ATOM 361 CA TYR A 22 -9.242 0.958 2.507 1.00 0.00 C ATOM 362 C TYR A 22 -10.611 1.646 2.202 1.00 0.00 C ATOM 363 O TYR A 22 -11.479 1.602 3.071 1.00 0.00 O ATOM 364 CB TYR A 22 -8.217 1.936 3.154 1.00 0.00 C ATOM 365 CG TYR A 22 -8.650 2.475 4.533 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.736 1.614 5.635 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.051 3.807 4.673 1.00 0.00 C ATOM 368 CE1 TYR A 22 -9.249 2.072 6.847 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.548 4.268 5.891 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.654 3.397 6.973 1.00 0.00 C ATOM 371 OH TYR A 22 -10.175 3.841 8.160 1.00 0.00 O ATOM 0 H TYR A 22 -7.758 0.818 1.009 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.524 0.170 3.205 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.260 1.426 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.058 2.778 2.480 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.403 0.591 5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.975 4.482 3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.332 1.399 7.688 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.851 5.299 5.996 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.407 4.790 8.081 1.00 0.00 H new ATOM 381 N LYS A 23 -10.863 2.222 1.020 1.00 0.00 N ATOM 382 CA LYS A 23 -12.225 2.583 0.565 1.00 0.00 C ATOM 383 C LYS A 23 -13.084 1.367 0.071 1.00 0.00 C ATOM 384 O LYS A 23 -14.308 1.431 0.168 1.00 0.00 O ATOM 385 CB LYS A 23 -12.078 3.665 -0.518 1.00 0.00 C ATOM 386 CG LYS A 23 -13.354 4.314 -1.128 1.00 0.00 C ATOM 387 CD LYS A 23 -14.267 5.138 -0.182 1.00 0.00 C ATOM 388 CE LYS A 23 -15.312 4.292 0.571 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.235 5.121 1.388 1.00 0.00 N ATOM 0 H LYS A 23 -10.133 2.454 0.347 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.786 2.962 1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.472 4.468 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.508 3.231 -1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.041 4.966 -1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.957 3.519 -1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.644 5.659 0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.783 5.901 -0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.890 3.711 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.800 3.580 1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.706 4.522 2.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.696 5.868 1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.950 5.555 0.770 1.00 0.00 H new ATOM 403 N THR A 24 -12.495 0.257 -0.401 1.00 0.00 N ATOM 404 CA THR A 24 -13.199 -1.059 -0.497 1.00 0.00 C ATOM 405 C THR A 24 -13.645 -1.602 0.904 1.00 0.00 C ATOM 406 O THR A 24 -14.832 -1.865 1.091 1.00 0.00 O ATOM 407 CB THR A 24 -12.309 -2.061 -1.276 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.964 -1.554 -2.563 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.948 -3.434 -1.543 1.00 0.00 C ATOM 0 H THR A 24 -11.529 0.231 -0.727 1.00 0.00 H new ATOM 0 HA THR A 24 -14.127 -0.921 -1.053 1.00 0.00 H new ATOM 0 HB THR A 24 -11.450 -2.186 -0.617 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.476 -0.710 -2.462 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.246 -4.061 -2.093 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.195 -3.911 -0.595 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.857 -3.304 -2.131 1.00 0.00 H new ATOM 417 N LEU A 25 -12.753 -1.671 1.905 1.00 0.00 N ATOM 418 CA LEU A 25 -13.117 -1.839 3.333 1.00 0.00 C ATOM 419 C LEU A 25 -14.122 -0.767 3.859 1.00 0.00 C ATOM 420 O LEU A 25 -15.124 -1.178 4.443 1.00 0.00 O ATOM 421 CB LEU A 25 -11.770 -1.873 4.118 1.00 0.00 C ATOM 422 CG LEU A 25 -11.752 -2.169 5.644 1.00 0.00 C ATOM 423 CD1 LEU A 25 -12.057 -0.929 6.502 1.00 0.00 C ATOM 424 CD2 LEU A 25 -12.643 -3.355 6.055 1.00 0.00 C ATOM 0 H LEU A 25 -11.746 -1.612 1.751 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.671 -2.766 3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.137 -2.620 3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.289 -0.906 3.972 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.723 -2.464 5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.030 -1.201 7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.311 -0.159 6.306 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.047 -0.548 6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.579 -3.501 7.133 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.676 -3.147 5.777 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.305 -4.258 5.546 1.00 0.00 H new ATOM 436 N ARG A 26 -13.972 0.554 3.603 1.00 0.00 N ATOM 437 CA ARG A 26 -15.024 1.553 3.941 1.00 0.00 C ATOM 438 C ARG A 26 -16.203 1.693 2.904 1.00 0.00 C ATOM 439 O ARG A 26 -16.964 2.667 2.922 1.00 0.00 O ATOM 440 CB ARG A 26 -14.310 2.916 4.211 1.00 0.00 C ATOM 441 CG ARG A 26 -13.336 2.985 5.421 1.00 0.00 C ATOM 442 CD ARG A 26 -13.999 2.759 6.793 1.00 0.00 C ATOM 443 NE ARG A 26 -12.950 2.712 7.847 1.00 0.00 N ATOM 444 CZ ARG A 26 -13.101 2.214 9.072 1.00 0.00 C ATOM 445 NH1 ARG A 26 -14.234 1.748 9.537 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.059 2.194 9.850 1.00 0.00 N ATOM 0 H ARG A 26 -13.141 0.954 3.167 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.542 1.190 4.829 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.753 3.188 3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.078 3.676 4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.553 2.239 5.283 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.850 3.960 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -14.706 3.561 7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.566 1.828 6.786 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.035 3.095 7.610 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.067 1.754 8.949 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.282 1.379 10.487 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.165 2.552 9.514 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.136 1.820 10.796 1.00 0.00 H new ATOM 460 N ALA A 27 -16.400 0.658 2.083 1.00 0.00 N ATOM 461 CA ALA A 27 -17.682 0.278 1.462 1.00 0.00 C ATOM 462 C ALA A 27 -18.242 -1.118 1.908 1.00 0.00 C ATOM 463 O ALA A 27 -19.464 -1.251 2.011 1.00 0.00 O ATOM 464 CB ALA A 27 -17.474 0.337 -0.064 1.00 0.00 C ATOM 0 H ALA A 27 -15.640 0.031 1.818 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.446 0.979 1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.400 0.062 -0.568 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.189 1.349 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.685 -0.358 -0.351 1.00 0.00 H new ATOM 470 N GLU A 28 -17.414 -2.132 2.238 1.00 0.00 N ATOM 471 CA GLU A 28 -17.827 -3.327 3.016 1.00 0.00 C ATOM 472 C GLU A 28 -18.367 -2.974 4.448 1.00 0.00 C ATOM 473 O GLU A 28 -19.412 -3.491 4.845 1.00 0.00 O ATOM 474 CB GLU A 28 -16.604 -4.284 3.118 1.00 0.00 C ATOM 475 CG GLU A 28 -16.128 -4.914 1.783 1.00 0.00 C ATOM 476 CD GLU A 28 -14.945 -5.865 1.933 1.00 0.00 C ATOM 477 OE1 GLU A 28 -15.044 -7.087 1.923 1.00 0.00 O ATOM 478 OE2 GLU A 28 -13.761 -5.206 2.079 1.00 0.00 O ATOM 0 H GLU A 28 -16.430 -2.147 1.971 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.656 -3.805 2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.771 -3.734 3.556 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.853 -5.089 3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.960 -5.454 1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.854 -4.115 1.094 1.00 0.00 H new ATOM 486 N GLN A 29 -17.706 -2.051 5.180 1.00 0.00 N ATOM 487 CA GLN A 29 -18.258 -1.407 6.401 1.00 0.00 C ATOM 488 C GLN A 29 -19.592 -0.615 6.166 1.00 0.00 C ATOM 489 O GLN A 29 -20.505 -0.726 6.987 1.00 0.00 O ATOM 490 CB GLN A 29 -17.199 -0.426 6.987 1.00 0.00 C ATOM 491 CG GLN A 29 -15.884 -1.034 7.542 1.00 0.00 C ATOM 492 CD GLN A 29 -15.960 -1.654 8.937 1.00 0.00 C ATOM 493 OE1 GLN A 29 -15.735 -0.992 9.945 1.00 0.00 O ATOM 494 NE2 GLN A 29 -16.243 -2.929 9.041 1.00 0.00 N ATOM 0 H GLN A 29 -16.768 -1.727 4.942 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.491 -2.219 7.090 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.935 0.288 6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.673 0.139 7.790 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.540 -1.799 6.846 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.125 -0.252 7.556 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -16.430 -3.480 8.203 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.276 -3.371 9.960 1.00 0.00 H new