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 -29:sc= 0.004 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.663 USER MOD Single : A 23 LYS NZ :NH3+ -151:sc= 1.35 (180deg=0.689) USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc=-0.00196 X(o=-0.002,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.485 2.078 -2.879 1.00 0.00 N ATOM 230 CA ARG A 15 -0.213 3.140 -2.121 1.00 0.00 C ATOM 231 C ARG A 15 -1.303 3.962 -2.909 1.00 0.00 C ATOM 232 O ARG A 15 -2.036 4.733 -2.285 1.00 0.00 O ATOM 233 CB ARG A 15 0.877 4.098 -1.559 1.00 0.00 C ATOM 234 CG ARG A 15 2.034 3.540 -0.678 1.00 0.00 C ATOM 235 CD ARG A 15 1.675 2.943 0.698 1.00 0.00 C ATOM 236 NE ARG A 15 1.066 1.592 0.551 1.00 0.00 N ATOM 237 CZ ARG A 15 0.983 0.661 1.496 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.392 0.835 2.726 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.459 -0.483 1.169 1.00 0.00 N ATOM 0 HA ARG A 15 -0.788 2.638 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.334 4.602 -2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.365 4.862 -0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.549 2.769 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.749 4.347 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.571 2.877 1.315 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.980 3.605 1.215 1.00 0.00 H new ATOM 0 HE ARG A 15 0.675 1.359 -0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.803 1.726 3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.300 0.080 3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.130 -0.640 0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.377 -1.224 1.865 1.00 0.00 H new ATOM 253 N ASP A 16 -1.519 3.765 -4.220 1.00 0.00 N ATOM 254 CA ASP A 16 -2.880 3.788 -4.814 1.00 0.00 C ATOM 255 C ASP A 16 -3.715 2.479 -4.594 1.00 0.00 C ATOM 256 O ASP A 16 -4.940 2.551 -4.652 1.00 0.00 O ATOM 257 CB ASP A 16 -2.691 4.074 -6.331 1.00 0.00 C ATOM 258 CG ASP A 16 -3.981 4.253 -7.144 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.540 3.331 -7.739 1.00 0.00 O ATOM 260 OD2 ASP A 16 -4.444 5.536 -7.106 1.00 0.00 O ATOM 0 H ASP A 16 -0.774 3.588 -4.894 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.464 4.558 -4.311 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.088 4.976 -6.439 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.120 3.255 -6.767 1.00 0.00 H new ATOM 266 N TYR A 17 -3.090 1.317 -4.337 1.00 0.00 N ATOM 267 CA TYR A 17 -3.792 0.087 -3.924 1.00 0.00 C ATOM 268 C TYR A 17 -4.271 0.224 -2.445 1.00 0.00 C ATOM 269 O TYR A 17 -5.461 0.036 -2.226 1.00 0.00 O ATOM 270 CB TYR A 17 -2.867 -1.140 -4.214 1.00 0.00 C ATOM 271 CG TYR A 17 -3.046 -2.391 -3.327 1.00 0.00 C ATOM 272 CD1 TYR A 17 -4.211 -3.159 -3.418 1.00 0.00 C ATOM 273 CD2 TYR A 17 -2.136 -2.644 -2.292 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.477 -4.143 -2.469 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.406 -3.627 -1.344 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.581 -4.368 -1.426 1.00 0.00 C ATOM 277 OH TYR A 17 -3.878 -5.283 -0.452 1.00 0.00 O ATOM 0 H TYR A 17 -2.079 1.203 -4.410 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.702 -0.077 -4.501 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -3.019 -1.438 -5.251 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.832 -0.810 -4.125 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.906 -2.989 -4.226 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.221 -2.074 -2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.379 -4.732 -2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.704 -3.814 -0.545 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.850 -5.337 -0.340 1.00 0.00 H new ATOM 287 N VAL A 18 -3.419 0.580 -1.459 1.00 0.00 N ATOM 288 CA VAL A 18 -3.885 0.861 -0.052 1.00 0.00 C ATOM 289 C VAL A 18 -5.149 1.740 0.125 1.00 0.00 C ATOM 290 O VAL A 18 -6.015 1.405 0.931 1.00 0.00 O ATOM 291 CB VAL A 18 -2.692 1.504 0.727 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.416 2.992 0.476 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.843 1.377 2.246 1.00 0.00 C ATOM 0 H VAL A 18 -2.413 0.683 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.198 -0.107 0.339 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.861 0.924 0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.564 3.311 1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.193 3.148 -0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.294 3.576 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.987 1.840 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.758 1.877 2.564 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.892 0.323 2.520 1.00 0.00 H new ATOM 303 N ASP A 19 -5.215 2.870 -0.578 1.00 0.00 N ATOM 304 CA ASP A 19 -6.267 3.884 -0.331 1.00 0.00 C ATOM 305 C ASP A 19 -7.704 3.430 -0.831 1.00 0.00 C ATOM 306 O ASP A 19 -8.750 3.622 -0.216 1.00 0.00 O ATOM 307 CB ASP A 19 -5.771 5.167 -1.020 1.00 0.00 C ATOM 308 CG ASP A 19 -6.376 6.448 -0.454 1.00 0.00 C ATOM 309 OD1 ASP A 19 -6.058 6.931 0.627 1.00 0.00 O ATOM 310 OD2 ASP A 19 -7.314 6.989 -1.278 1.00 0.00 O ATOM 0 H ASP A 19 -4.561 3.116 -1.321 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.413 4.041 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.686 5.219 -0.930 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.001 5.108 -2.084 1.00 0.00 H new ATOM 316 N ARG A 20 -7.619 2.784 -1.984 1.00 0.00 N ATOM 317 CA ARG A 20 -8.601 1.977 -2.701 1.00 0.00 C ATOM 318 C ARG A 20 -9.018 0.634 -2.030 1.00 0.00 C ATOM 319 O ARG A 20 -10.206 0.315 -2.014 1.00 0.00 O ATOM 320 CB ARG A 20 -7.809 1.840 -4.034 1.00 0.00 C ATOM 321 CG ARG A 20 -8.504 1.233 -5.269 1.00 0.00 C ATOM 322 CD ARG A 20 -7.525 1.313 -6.459 1.00 0.00 C ATOM 323 NE ARG A 20 -8.113 0.742 -7.695 1.00 0.00 N ATOM 324 CZ ARG A 20 -7.562 0.826 -8.907 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.437 1.457 -9.161 1.00 0.00 N ATOM 326 NH2 ARG A 20 -8.173 0.251 -9.901 1.00 0.00 N ATOM 0 H ARG A 20 -6.745 2.817 -2.509 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.599 2.410 -2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.460 2.835 -4.311 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.924 1.238 -3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.785 0.198 -5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.422 1.776 -5.494 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.250 2.353 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.608 0.778 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.003 0.250 -7.612 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.931 1.921 -8.407 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.070 1.483 -10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.049 -0.247 -9.742 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.776 0.298 -10.839 1.00 0.00 H new ATOM 340 N PHE A 21 -8.074 -0.122 -1.443 1.00 0.00 N ATOM 341 CA PHE A 21 -8.344 -1.179 -0.443 1.00 0.00 C ATOM 342 C PHE A 21 -9.036 -0.658 0.857 1.00 0.00 C ATOM 343 O PHE A 21 -9.968 -1.299 1.340 1.00 0.00 O ATOM 344 CB PHE A 21 -6.985 -1.856 -0.105 1.00 0.00 C ATOM 345 CG PHE A 21 -7.089 -3.280 0.461 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.445 -4.344 -0.375 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.801 -3.533 1.807 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.511 -5.642 0.125 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.867 -4.832 2.306 1.00 0.00 C ATOM 350 CZ PHE A 21 -7.220 -5.885 1.465 1.00 0.00 C ATOM 0 H PHE A 21 -7.081 -0.016 -1.652 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.052 -1.886 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.376 -1.885 -1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.456 -1.233 0.616 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.670 -4.157 -1.415 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.527 -2.718 2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.787 -6.459 -0.525 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.644 -5.023 3.345 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.268 -6.892 1.853 1.00 0.00 H new ATOM 360 N TYR A 22 -8.609 0.499 1.391 1.00 0.00 N ATOM 361 CA TYR A 22 -9.287 1.165 2.537 1.00 0.00 C ATOM 362 C TYR A 22 -10.705 1.756 2.238 1.00 0.00 C ATOM 363 O TYR A 22 -11.571 1.664 3.109 1.00 0.00 O ATOM 364 CB TYR A 22 -8.296 2.238 3.075 1.00 0.00 C ATOM 365 CG TYR A 22 -8.640 2.780 4.473 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.341 2.019 5.609 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.259 4.025 4.625 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.659 2.495 6.878 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.572 4.502 5.897 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.273 3.735 7.021 1.00 0.00 C ATOM 371 OH TYR A 22 -9.588 4.191 8.273 1.00 0.00 O ATOM 0 H TYR A 22 -7.791 1.003 1.050 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.514 0.408 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.295 1.808 3.102 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.266 3.071 2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.861 1.058 5.501 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.495 4.619 3.754 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.429 1.902 7.751 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.046 5.466 6.011 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.790 5.149 8.231 1.00 0.00 H new ATOM 381 N LYS A 23 -10.982 2.307 1.050 1.00 0.00 N ATOM 382 CA LYS A 23 -12.360 2.587 0.589 1.00 0.00 C ATOM 383 C LYS A 23 -13.163 1.341 0.079 1.00 0.00 C ATOM 384 O LYS A 23 -14.395 1.384 0.119 1.00 0.00 O ATOM 385 CB LYS A 23 -12.264 3.683 -0.488 1.00 0.00 C ATOM 386 CG LYS A 23 -13.580 4.200 -1.104 1.00 0.00 C ATOM 387 CD LYS A 23 -14.478 4.924 -0.069 1.00 0.00 C ATOM 388 CE LYS A 23 -15.974 4.805 -0.369 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.485 3.449 -0.005 1.00 0.00 N ATOM 0 H LYS A 23 -10.263 2.573 0.377 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.941 2.916 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.740 4.534 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.641 3.304 -1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.350 4.883 -1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.130 3.362 -1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.280 4.514 0.921 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.205 5.979 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.522 5.566 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.153 4.993 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.289 3.205 -0.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.728 2.747 -0.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.795 3.450 0.988 1.00 0.00 H new ATOM 403 N THR A 24 -12.514 0.259 -0.377 1.00 0.00 N ATOM 404 CA THR A 24 -13.153 -1.085 -0.508 1.00 0.00 C ATOM 405 C THR A 24 -13.547 -1.697 0.882 1.00 0.00 C ATOM 406 O THR A 24 -14.696 -2.106 1.052 1.00 0.00 O ATOM 407 CB THR A 24 -12.239 -2.033 -1.323 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.886 -1.466 -2.584 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.870 -3.393 -1.663 1.00 0.00 C ATOM 0 H THR A 24 -11.536 0.277 -0.667 1.00 0.00 H new ATOM 0 HA THR A 24 -14.088 -0.960 -1.054 1.00 0.00 H new ATOM 0 HB THR A 24 -11.382 -2.175 -0.665 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.277 -0.711 -2.444 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.160 -3.991 -2.234 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.126 -3.916 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.772 -3.238 -2.255 1.00 0.00 H new ATOM 417 N LEU A 25 -12.661 -1.697 1.891 1.00 0.00 N ATOM 418 CA LEU A 25 -13.022 -1.902 3.313 1.00 0.00 C ATOM 419 C LEU A 25 -14.078 -0.895 3.858 1.00 0.00 C ATOM 420 O LEU A 25 -15.000 -1.363 4.523 1.00 0.00 O ATOM 421 CB LEU A 25 -11.714 -1.844 4.146 1.00 0.00 C ATOM 422 CG LEU A 25 -11.873 -1.995 5.684 1.00 0.00 C ATOM 423 CD1 LEU A 25 -12.545 -3.321 6.085 1.00 0.00 C ATOM 424 CD2 LEU A 25 -10.514 -1.823 6.365 1.00 0.00 C ATOM 0 H LEU A 25 -11.662 -1.554 1.746 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.506 -2.875 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.047 -2.630 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.221 -0.893 3.944 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.543 -1.207 6.028 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.630 -3.372 7.170 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.539 -3.374 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.943 -4.157 5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.631 -1.930 7.443 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.824 -2.583 5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.117 -0.833 6.140 1.00 0.00 H new ATOM 436 N ARG A 26 -14.029 0.423 3.572 1.00 0.00 N ATOM 437 CA ARG A 26 -15.181 1.322 3.845 1.00 0.00 C ATOM 438 C ARG A 26 -16.275 1.357 2.709 1.00 0.00 C ATOM 439 O ARG A 26 -17.051 2.306 2.572 1.00 0.00 O ATOM 440 CB ARG A 26 -14.609 2.722 4.194 1.00 0.00 C ATOM 441 CG ARG A 26 -13.872 2.771 5.558 1.00 0.00 C ATOM 442 CD ARG A 26 -13.500 4.198 5.979 1.00 0.00 C ATOM 443 NE ARG A 26 -12.683 4.153 7.220 1.00 0.00 N ATOM 444 CZ ARG A 26 -13.137 4.265 8.466 1.00 0.00 C ATOM 445 NH1 ARG A 26 -14.409 4.300 8.778 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.263 4.334 9.424 1.00 0.00 N ATOM 0 H ARG A 26 -13.220 0.887 3.159 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.742 0.924 4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.920 3.030 3.407 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.424 3.446 4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.505 2.324 6.325 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.967 2.166 5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.943 4.690 5.182 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.402 4.786 6.146 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.678 4.024 7.106 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.116 4.240 8.045 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.693 4.387 9.754 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.267 4.302 9.209 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.573 4.420 10.392 1.00 0.00 H new ATOM 460 N ALA A 27 -16.387 0.254 1.964 1.00 0.00 N ATOM 461 CA ALA A 27 -17.654 -0.332 1.495 1.00 0.00 C ATOM 462 C ALA A 27 -18.023 -1.716 2.140 1.00 0.00 C ATOM 463 O ALA A 27 -19.222 -1.983 2.248 1.00 0.00 O ATOM 464 CB ALA A 27 -17.549 -0.445 -0.039 1.00 0.00 C ATOM 0 H ALA A 27 -15.572 -0.277 1.658 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.469 0.321 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.468 -0.876 -0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.398 0.546 -0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.706 -1.085 -0.300 1.00 0.00 H new ATOM 470 N GLU A 28 -17.090 -2.574 2.628 1.00 0.00 N ATOM 471 CA GLU A 28 -17.420 -3.726 3.507 1.00 0.00 C ATOM 472 C GLU A 28 -18.017 -3.274 4.889 1.00 0.00 C ATOM 473 O GLU A 28 -19.058 -3.783 5.306 1.00 0.00 O ATOM 474 CB GLU A 28 -16.136 -4.581 3.720 1.00 0.00 C ATOM 475 CG GLU A 28 -15.514 -5.212 2.448 1.00 0.00 C ATOM 476 CD GLU A 28 -14.228 -5.985 2.720 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.118 -5.464 2.780 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.449 -7.316 2.893 1.00 0.00 O ATOM 0 H GLU A 28 -16.094 -2.488 2.425 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.191 -4.320 3.016 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.382 -3.954 4.195 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.371 -5.383 4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.242 -5.882 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.309 -4.424 1.724 1.00 0.00 H new ATOM 486 N GLN A 29 -17.397 -2.275 5.553 1.00 0.00 N ATOM 487 CA GLN A 29 -18.021 -1.482 6.638 1.00 0.00 C ATOM 488 C GLN A 29 -19.275 -0.648 6.182 1.00 0.00 C ATOM 489 O GLN A 29 -20.290 -0.661 6.884 1.00 0.00 O ATOM 490 CB GLN A 29 -16.965 -0.500 7.231 1.00 0.00 C ATOM 491 CG GLN A 29 -15.690 -1.122 7.856 1.00 0.00 C ATOM 492 CD GLN A 29 -14.697 -0.134 8.484 1.00 0.00 C ATOM 493 OE1 GLN A 29 -14.863 1.083 8.523 1.00 0.00 O ATOM 494 NE2 GLN A 29 -13.605 -0.642 9.001 1.00 0.00 N ATOM 0 H GLN A 29 -16.438 -1.992 5.350 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.369 -2.203 7.378 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.655 0.181 6.438 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.456 0.103 7.995 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.996 -1.835 8.622 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.169 -1.688 7.083 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.451 -1.650 8.978 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.910 -0.029 9.427 1.00 0.00 H new