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 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 150:sc= 0.851 USER MOD Single : A 23 LYS NZ :NH3+ -151:sc= 0.758 (180deg=0.301) USER MOD Single : A 24 THR OG1 : rot 104:sc= 1.26 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.520 2.572 -2.618 1.00 0.00 N ATOM 230 CA ARG A 15 -0.400 3.475 -1.889 1.00 0.00 C ATOM 231 C ARG A 15 -1.584 4.057 -2.764 1.00 0.00 C ATOM 232 O ARG A 15 -2.517 4.629 -2.199 1.00 0.00 O ATOM 233 CB ARG A 15 0.486 4.602 -1.267 1.00 0.00 C ATOM 234 CG ARG A 15 1.134 4.384 0.132 1.00 0.00 C ATOM 235 CD ARG A 15 2.144 3.229 0.304 1.00 0.00 C ATOM 236 NE ARG A 15 1.436 1.919 0.373 1.00 0.00 N ATOM 237 CZ ARG A 15 1.341 1.110 1.423 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.917 1.333 2.575 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.626 0.034 1.285 1.00 0.00 N ATOM 0 HA ARG A 15 -0.923 2.906 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.292 4.810 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.125 5.502 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.638 5.309 0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.329 4.230 0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.846 3.226 -0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.728 3.381 1.212 1.00 0.00 H new ATOM 0 HE ARG A 15 0.973 1.609 -0.481 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.482 2.172 2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.802 0.668 3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.165 -0.161 0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.526 -0.615 2.065 1.00 0.00 H new ATOM 253 N ASP A 16 -1.648 3.844 -4.091 1.00 0.00 N ATOM 254 CA ASP A 16 -2.918 3.771 -4.857 1.00 0.00 C ATOM 255 C ASP A 16 -3.612 2.351 -4.896 1.00 0.00 C ATOM 256 O ASP A 16 -4.743 2.237 -5.373 1.00 0.00 O ATOM 257 CB ASP A 16 -2.549 4.251 -6.283 1.00 0.00 C ATOM 258 CG ASP A 16 -3.737 4.744 -7.106 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.437 4.015 -7.804 1.00 0.00 O ATOM 260 OD2 ASP A 16 -3.943 6.083 -6.964 1.00 0.00 O ATOM 0 H ASP A 16 -0.818 3.716 -4.671 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.669 4.389 -4.365 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.817 5.055 -6.205 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.067 3.432 -6.816 1.00 0.00 H new ATOM 266 N TYR A 17 -2.960 1.299 -4.364 1.00 0.00 N ATOM 267 CA TYR A 17 -3.633 0.050 -3.932 1.00 0.00 C ATOM 268 C TYR A 17 -4.203 0.238 -2.491 1.00 0.00 C ATOM 269 O TYR A 17 -5.374 -0.072 -2.285 1.00 0.00 O ATOM 270 CB TYR A 17 -2.648 -1.166 -4.068 1.00 0.00 C ATOM 271 CG TYR A 17 -2.806 -2.350 -3.083 1.00 0.00 C ATOM 272 CD1 TYR A 17 -3.916 -3.198 -3.148 1.00 0.00 C ATOM 273 CD2 TYR A 17 -1.936 -2.446 -1.990 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.167 -4.104 -2.118 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.186 -3.353 -0.965 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.308 -4.173 -1.024 1.00 0.00 C ATOM 277 OH TYR A 17 -3.588 -5.010 0.024 1.00 0.00 O ATOM 0 H TYR A 17 -1.950 1.287 -4.220 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.482 -0.173 -4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.743 -1.560 -5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.632 -0.784 -3.969 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.581 -3.151 -3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.064 -1.811 -1.942 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.029 -4.753 -2.169 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.510 -3.420 -0.125 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.884 -4.933 0.701 1.00 0.00 H new ATOM 287 N VAL A 18 -3.413 0.707 -1.503 1.00 0.00 N ATOM 288 CA VAL A 18 -3.909 0.856 -0.090 1.00 0.00 C ATOM 289 C VAL A 18 -5.206 1.674 0.095 1.00 0.00 C ATOM 290 O VAL A 18 -6.089 1.249 0.837 1.00 0.00 O ATOM 291 CB VAL A 18 -2.775 1.473 0.785 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.556 2.987 0.712 1.00 0.00 C ATOM 293 CG2 VAL A 18 -3.002 1.193 2.272 1.00 0.00 C ATOM 0 H VAL A 18 -2.442 0.989 -1.638 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.174 -0.153 0.225 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.902 0.984 0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.736 3.268 1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.310 3.270 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.465 3.502 1.022 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.194 1.637 2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.953 1.626 2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.021 0.116 2.441 1.00 0.00 H new ATOM 303 N ASP A 19 -5.285 2.848 -0.531 1.00 0.00 N ATOM 304 CA ASP A 19 -6.412 3.776 -0.290 1.00 0.00 C ATOM 305 C ASP A 19 -7.755 3.307 -0.997 1.00 0.00 C ATOM 306 O ASP A 19 -8.869 3.572 -0.551 1.00 0.00 O ATOM 307 CB ASP A 19 -5.946 5.167 -0.738 1.00 0.00 C ATOM 308 CG ASP A 19 -6.832 6.315 -0.260 1.00 0.00 C ATOM 309 OD1 ASP A 19 -6.851 6.723 0.896 1.00 0.00 O ATOM 310 OD2 ASP A 19 -7.601 6.829 -1.258 1.00 0.00 O ATOM 0 H ASP A 19 -4.595 3.185 -1.203 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.671 3.794 0.769 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.932 5.331 -0.374 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.901 5.188 -1.827 1.00 0.00 H new ATOM 316 N ARG A 20 -7.568 2.576 -2.096 1.00 0.00 N ATOM 317 CA ARG A 20 -8.528 1.758 -2.832 1.00 0.00 C ATOM 318 C ARG A 20 -8.995 0.454 -2.110 1.00 0.00 C ATOM 319 O ARG A 20 -10.197 0.199 -2.044 1.00 0.00 O ATOM 320 CB ARG A 20 -7.705 1.539 -4.139 1.00 0.00 C ATOM 321 CG ARG A 20 -8.437 0.818 -5.299 1.00 0.00 C ATOM 322 CD ARG A 20 -7.504 0.394 -6.455 1.00 0.00 C ATOM 323 NE ARG A 20 -6.939 1.556 -7.204 1.00 0.00 N ATOM 324 CZ ARG A 20 -7.472 2.116 -8.292 1.00 0.00 C ATOM 325 NH1 ARG A 20 -8.599 1.724 -8.832 1.00 0.00 N ATOM 326 NH2 ARG A 20 -6.846 3.111 -8.846 1.00 0.00 N ATOM 0 H ARG A 20 -6.648 2.540 -2.535 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.507 2.216 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.369 2.512 -4.499 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.812 0.966 -3.889 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.939 -0.066 -4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.212 1.476 -5.692 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.686 -0.205 -6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.057 -0.243 -7.146 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.069 1.957 -6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.120 0.950 -8.420 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.956 2.193 -9.665 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.969 3.446 -8.448 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.232 3.557 -9.678 1.00 0.00 H new ATOM 340 N PHE A 21 -8.068 -0.341 -1.547 1.00 0.00 N ATOM 341 CA PHE A 21 -8.350 -1.395 -0.542 1.00 0.00 C ATOM 342 C PHE A 21 -9.078 -0.887 0.749 1.00 0.00 C ATOM 343 O PHE A 21 -10.050 -1.498 1.193 1.00 0.00 O ATOM 344 CB PHE A 21 -6.962 -2.016 -0.205 1.00 0.00 C ATOM 345 CG PHE A 21 -6.976 -3.340 0.569 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.252 -4.544 -0.087 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.669 -3.357 1.935 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.222 -5.748 0.612 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.642 -4.562 2.633 1.00 0.00 C ATOM 350 CZ PHE A 21 -6.918 -5.756 1.972 1.00 0.00 C ATOM 0 H PHE A 21 -7.077 -0.271 -1.780 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.052 -2.119 -0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.422 -2.172 -1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.394 -1.288 0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.489 -4.540 -1.141 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.452 -2.432 2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.434 -6.675 0.100 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.407 -4.570 3.687 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.896 -6.690 2.514 1.00 0.00 H new ATOM 360 N TYR A 22 -8.609 0.229 1.328 1.00 0.00 N ATOM 361 CA TYR A 22 -9.234 0.861 2.519 1.00 0.00 C ATOM 362 C TYR A 22 -10.571 1.625 2.259 1.00 0.00 C ATOM 363 O TYR A 22 -11.431 1.605 3.141 1.00 0.00 O ATOM 364 CB TYR A 22 -8.141 1.767 3.156 1.00 0.00 C ATOM 365 CG TYR A 22 -8.436 2.245 4.588 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.466 1.324 5.642 1.00 0.00 C ATOM 367 CD2 TYR A 22 -8.656 3.600 4.855 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.729 1.750 6.942 1.00 0.00 C ATOM 369 CE2 TYR A 22 -8.906 4.027 6.159 1.00 0.00 C ATOM 370 CZ TYR A 22 -8.949 3.100 7.198 1.00 0.00 C ATOM 371 OH TYR A 22 -9.217 3.511 8.477 1.00 0.00 O ATOM 0 H TYR A 22 -7.785 0.726 0.989 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.559 0.074 3.199 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.197 1.222 3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.001 2.641 2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.284 0.278 5.446 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.632 4.318 4.049 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.762 1.034 7.750 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.066 5.075 6.363 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.891 4.427 8.601 1.00 0.00 H new ATOM 381 N LYS A 23 -10.803 2.237 1.090 1.00 0.00 N ATOM 382 CA LYS A 23 -12.152 2.641 0.641 1.00 0.00 C ATOM 383 C LYS A 23 -13.067 1.470 0.140 1.00 0.00 C ATOM 384 O LYS A 23 -14.289 1.604 0.248 1.00 0.00 O ATOM 385 CB LYS A 23 -11.963 3.730 -0.431 1.00 0.00 C ATOM 386 CG LYS A 23 -13.230 4.406 -0.988 1.00 0.00 C ATOM 387 CD LYS A 23 -13.944 5.286 0.068 1.00 0.00 C ATOM 388 CE LYS A 23 -15.469 5.285 -0.068 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.054 4.021 0.470 1.00 0.00 N ATOM 0 H LYS A 23 -10.064 2.468 0.426 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.700 3.020 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.323 4.507 -0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.422 3.288 -1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.962 5.020 -1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.919 3.641 -1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.676 4.934 1.064 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.580 6.310 -0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.886 6.139 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.744 5.400 -1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.937 3.805 -0.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.379 3.241 0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.254 4.135 1.484 1.00 0.00 H new ATOM 403 N THR A 24 -12.518 0.348 -0.358 1.00 0.00 N ATOM 404 CA THR A 24 -13.255 -0.945 -0.488 1.00 0.00 C ATOM 405 C THR A 24 -13.686 -1.546 0.896 1.00 0.00 C ATOM 406 O THR A 24 -14.866 -1.852 1.075 1.00 0.00 O ATOM 407 CB THR A 24 -12.401 -1.933 -1.325 1.00 0.00 C ATOM 408 OG1 THR A 24 -12.088 -1.387 -2.605 1.00 0.00 O ATOM 409 CG2 THR A 24 -13.062 -3.287 -1.624 1.00 0.00 C ATOM 0 H THR A 24 -11.553 0.300 -0.684 1.00 0.00 H new ATOM 0 HA THR A 24 -14.192 -0.757 -1.011 1.00 0.00 H new ATOM 0 HB THR A 24 -11.528 -2.092 -0.692 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.158 -1.078 -2.610 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.382 -3.902 -2.214 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.290 -3.795 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.983 -3.126 -2.184 1.00 0.00 H new ATOM 417 N LEU A 25 -12.790 -1.647 1.894 1.00 0.00 N ATOM 418 CA LEU A 25 -13.166 -1.852 3.314 1.00 0.00 C ATOM 419 C LEU A 25 -14.127 -0.766 3.882 1.00 0.00 C ATOM 420 O LEU A 25 -15.073 -1.162 4.560 1.00 0.00 O ATOM 421 CB LEU A 25 -11.867 -1.932 4.159 1.00 0.00 C ATOM 422 CG LEU A 25 -12.055 -2.106 5.694 1.00 0.00 C ATOM 423 CD1 LEU A 25 -12.854 -3.368 6.068 1.00 0.00 C ATOM 424 CD2 LEU A 25 -10.693 -2.080 6.390 1.00 0.00 C ATOM 0 H LEU A 25 -11.783 -1.589 1.744 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.729 -2.784 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.269 -2.766 3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.289 -1.024 3.985 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.654 -1.266 6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.949 -3.430 7.152 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.846 -3.317 5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.333 -4.251 5.698 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.831 -2.202 7.464 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.074 -2.892 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.202 -1.127 6.193 1.00 0.00 H new ATOM 436 N ARG A 26 -13.977 0.547 3.607 1.00 0.00 N ATOM 437 CA ARG A 26 -15.035 1.534 3.939 1.00 0.00 C ATOM 438 C ARG A 26 -16.201 1.650 2.888 1.00 0.00 C ATOM 439 O ARG A 26 -16.976 2.609 2.890 1.00 0.00 O ATOM 440 CB ARG A 26 -14.320 2.881 4.224 1.00 0.00 C ATOM 441 CG ARG A 26 -13.531 2.911 5.561 1.00 0.00 C ATOM 442 CD ARG A 26 -12.953 4.308 5.837 1.00 0.00 C ATOM 443 NE ARG A 26 -12.168 4.290 7.099 1.00 0.00 N ATOM 444 CZ ARG A 26 -12.494 4.893 8.241 1.00 0.00 C ATOM 445 NH1 ARG A 26 -13.647 5.472 8.472 1.00 0.00 N ATOM 446 NH2 ARG A 26 -11.608 4.902 9.193 1.00 0.00 N ATOM 0 H ARG A 26 -13.150 0.947 3.164 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.574 1.189 4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.634 3.096 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.063 3.679 4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.188 2.619 6.380 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.722 2.181 5.525 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.318 4.619 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.760 5.037 5.911 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.294 3.764 7.090 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -14.367 5.480 7.750 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.824 5.914 9.374 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.701 4.457 9.050 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.820 5.354 10.083 1.00 0.00 H new ATOM 460 N ALA A 27 -16.394 0.608 2.078 1.00 0.00 N ATOM 461 CA ALA A 27 -17.710 0.128 1.617 1.00 0.00 C ATOM 462 C ALA A 27 -18.187 -1.227 2.247 1.00 0.00 C ATOM 463 O ALA A 27 -19.402 -1.393 2.367 1.00 0.00 O ATOM 464 CB ALA A 27 -17.629 0.036 0.082 1.00 0.00 C ATOM 0 H ALA A 27 -15.620 0.054 1.710 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.468 0.836 1.951 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.582 -0.316 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.407 1.020 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.840 -0.661 -0.200 1.00 0.00 H new ATOM 470 N GLU A 28 -17.324 -2.163 2.714 1.00 0.00 N ATOM 471 CA GLU A 28 -17.737 -3.285 3.596 1.00 0.00 C ATOM 472 C GLU A 28 -18.256 -2.784 4.995 1.00 0.00 C ATOM 473 O GLU A 28 -19.340 -3.178 5.428 1.00 0.00 O ATOM 474 CB GLU A 28 -16.532 -4.256 3.768 1.00 0.00 C ATOM 475 CG GLU A 28 -16.000 -4.923 2.472 1.00 0.00 C ATOM 476 CD GLU A 28 -14.781 -5.818 2.686 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.730 -5.435 3.192 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.978 -7.085 2.227 1.00 0.00 O ATOM 0 H GLU A 28 -16.328 -2.163 2.492 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.572 -3.805 3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.713 -3.707 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.823 -5.043 4.464 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.799 -5.516 2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.744 -4.144 1.754 1.00 0.00 H new ATOM 486 N GLN A 29 -17.519 -1.864 5.650 1.00 0.00 N ATOM 487 CA GLN A 29 -18.021 -1.038 6.773 1.00 0.00 C ATOM 488 C GLN A 29 -19.161 -0.011 6.414 1.00 0.00 C ATOM 489 O GLN A 29 -20.023 0.230 7.259 1.00 0.00 O ATOM 490 CB GLN A 29 -16.829 -0.221 7.357 1.00 0.00 C ATOM 491 CG GLN A 29 -15.606 -0.976 7.944 1.00 0.00 C ATOM 492 CD GLN A 29 -15.891 -2.016 9.032 1.00 0.00 C ATOM 493 OE1 GLN A 29 -16.008 -3.209 8.775 1.00 0.00 O ATOM 494 NE2 GLN A 29 -15.998 -1.615 10.276 1.00 0.00 N ATOM 0 H GLN A 29 -16.546 -1.670 5.413 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.458 -1.748 7.475 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.462 0.433 6.566 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.226 0.421 8.143 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.090 -1.475 7.124 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.916 -0.238 8.353 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -15.903 -0.625 10.503 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.177 -2.293 11.017 1.00 0.00 H new