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 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.1 (180deg=1.1) USER MOD Single : A 24 THR OG1 : rot 72:sc= 1.12 USER MOD Single : A 29 GLN : amide:sc= 0.739 K(o=0.74,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.525 2.263 -2.584 1.00 0.00 N ATOM 230 CA ARG A 15 -0.311 3.274 -1.895 1.00 0.00 C ATOM 231 C ARG A 15 -1.448 3.931 -2.765 1.00 0.00 C ATOM 232 O ARG A 15 -2.344 4.550 -2.187 1.00 0.00 O ATOM 233 CB ARG A 15 0.672 4.348 -1.315 1.00 0.00 C ATOM 234 CG ARG A 15 1.061 4.245 0.187 1.00 0.00 C ATOM 235 CD ARG A 15 1.937 3.065 0.662 1.00 0.00 C ATOM 236 NE ARG A 15 1.201 1.768 0.640 1.00 0.00 N ATOM 237 CZ ARG A 15 1.362 0.747 1.474 1.00 0.00 C ATOM 238 NH1 ARG A 15 2.110 0.784 2.546 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.728 -0.355 1.199 1.00 0.00 N ATOM 0 HA ARG A 15 -0.878 2.767 -1.114 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.590 4.312 -1.901 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.228 5.330 -1.479 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.579 5.166 0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.136 4.220 0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.819 2.991 0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.291 3.262 1.674 1.00 0.00 H new ATOM 0 HE ARG A 15 0.500 1.653 -0.092 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.616 1.637 2.786 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.188 -0.040 3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.136 -0.410 0.370 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.823 -1.165 1.812 1.00 0.00 H new ATOM 253 N ASP A 16 -1.510 3.755 -4.095 1.00 0.00 N ATOM 254 CA ASP A 16 -2.787 3.763 -4.854 1.00 0.00 C ATOM 255 C ASP A 16 -3.568 2.394 -4.889 1.00 0.00 C ATOM 256 O ASP A 16 -4.711 2.342 -5.353 1.00 0.00 O ATOM 257 CB ASP A 16 -2.383 4.226 -6.276 1.00 0.00 C ATOM 258 CG ASP A 16 -3.544 4.642 -7.175 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.083 3.889 -7.980 1.00 0.00 O ATOM 260 OD2 ASP A 16 -3.923 5.933 -6.970 1.00 0.00 O ATOM 0 H ASP A 16 -0.687 3.604 -4.678 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.503 4.422 -4.362 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.694 5.066 -6.186 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.838 3.418 -6.763 1.00 0.00 H new ATOM 266 N TYR A 17 -2.973 1.303 -4.387 1.00 0.00 N ATOM 267 CA TYR A 17 -3.680 0.067 -4.008 1.00 0.00 C ATOM 268 C TYR A 17 -4.258 0.239 -2.570 1.00 0.00 C ATOM 269 O TYR A 17 -5.464 0.063 -2.421 1.00 0.00 O ATOM 270 CB TYR A 17 -2.714 -1.151 -4.205 1.00 0.00 C ATOM 271 CG TYR A 17 -2.882 -2.364 -3.263 1.00 0.00 C ATOM 272 CD1 TYR A 17 -4.026 -3.166 -3.339 1.00 0.00 C ATOM 273 CD2 TYR A 17 -1.980 -2.557 -2.210 1.00 0.00 C ATOM 274 CE1 TYR A 17 -4.280 -4.119 -2.356 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.238 -3.509 -1.227 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.394 -4.281 -1.294 1.00 0.00 C ATOM 277 OH TYR A 17 -3.681 -5.163 -0.287 1.00 0.00 O ATOM 0 H TYR A 17 -1.967 1.252 -4.229 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.539 -0.137 -4.647 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.826 -1.505 -5.230 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.692 -0.787 -4.103 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.714 -3.046 -4.163 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.079 -1.964 -2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.166 -4.734 -2.417 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.542 -3.648 -0.413 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.957 -5.153 0.373 1.00 0.00 H new ATOM 287 N VAL A 18 -3.461 0.590 -1.538 1.00 0.00 N ATOM 288 CA VAL A 18 -3.984 0.751 -0.137 1.00 0.00 C ATOM 289 C VAL A 18 -5.229 1.645 0.068 1.00 0.00 C ATOM 290 O VAL A 18 -6.086 1.302 0.879 1.00 0.00 O ATOM 291 CB VAL A 18 -2.822 1.297 0.747 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.537 2.801 0.683 1.00 0.00 C ATOM 293 CG2 VAL A 18 -3.046 1.012 2.230 1.00 0.00 C ATOM 0 H VAL A 18 -2.461 0.769 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.333 -0.243 0.143 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.976 0.764 0.313 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.706 3.042 1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.279 3.079 -0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.423 3.353 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.212 1.410 2.807 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.972 1.486 2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.115 -0.064 2.387 1.00 0.00 H new ATOM 303 N ASP A 19 -5.278 2.812 -0.575 1.00 0.00 N ATOM 304 CA ASP A 19 -6.329 3.813 -0.266 1.00 0.00 C ATOM 305 C ASP A 19 -7.740 3.412 -0.879 1.00 0.00 C ATOM 306 O ASP A 19 -8.808 3.592 -0.299 1.00 0.00 O ATOM 307 CB ASP A 19 -5.813 5.176 -0.748 1.00 0.00 C ATOM 308 CG ASP A 19 -6.640 6.378 -0.301 1.00 0.00 C ATOM 309 OD1 ASP A 19 -7.280 7.090 -1.066 1.00 0.00 O ATOM 310 OD2 ASP A 19 -6.588 6.569 1.046 1.00 0.00 O ATOM 0 H ASP A 19 -4.621 3.095 -1.302 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.514 3.859 0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.791 5.306 -0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.773 5.167 -1.837 1.00 0.00 H new ATOM 316 N ARG A 20 -7.636 2.806 -2.058 1.00 0.00 N ATOM 317 CA ARG A 20 -8.617 1.982 -2.760 1.00 0.00 C ATOM 318 C ARG A 20 -9.020 0.631 -2.078 1.00 0.00 C ATOM 319 O ARG A 20 -10.206 0.297 -2.047 1.00 0.00 O ATOM 320 CB ARG A 20 -7.861 1.846 -4.116 1.00 0.00 C ATOM 321 CG ARG A 20 -8.642 1.128 -5.248 1.00 0.00 C ATOM 322 CD ARG A 20 -8.247 1.503 -6.693 1.00 0.00 C ATOM 323 NE ARG A 20 -6.787 1.334 -6.947 1.00 0.00 N ATOM 324 CZ ARG A 20 -6.226 0.856 -8.055 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.891 0.296 -9.033 1.00 0.00 N ATOM 326 NH2 ARG A 20 -4.935 0.956 -8.164 1.00 0.00 N ATOM 0 H ARG A 20 -6.776 2.888 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.618 2.411 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.589 2.843 -4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.931 1.305 -3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.512 0.053 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.704 1.337 -5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.808 0.883 -7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.529 2.538 -6.887 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.155 1.613 -6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.905 0.205 -8.973 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.395 -0.049 -9.855 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.392 1.388 -7.416 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.465 0.602 -8.997 1.00 0.00 H new ATOM 340 N PHE A 21 -8.066 -0.115 -1.499 1.00 0.00 N ATOM 341 CA PHE A 21 -8.317 -1.168 -0.485 1.00 0.00 C ATOM 342 C PHE A 21 -9.049 -0.653 0.810 1.00 0.00 C ATOM 343 O PHE A 21 -9.964 -1.313 1.301 1.00 0.00 O ATOM 344 CB PHE A 21 -6.954 -1.818 -0.147 1.00 0.00 C ATOM 345 CG PHE A 21 -7.030 -3.227 0.461 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.272 -4.332 -0.361 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.863 -3.417 1.837 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.337 -5.613 0.185 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.934 -4.697 2.382 1.00 0.00 C ATOM 350 CZ PHE A 21 -7.168 -5.794 1.555 1.00 0.00 C ATOM 0 H PHE A 21 -7.077 -0.006 -1.723 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.008 -1.897 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.357 -1.865 -1.058 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.423 -1.168 0.549 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.409 -4.192 -1.423 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.678 -2.568 2.479 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.518 -6.464 -0.454 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.808 -4.839 3.445 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.218 -6.787 1.978 1.00 0.00 H new ATOM 360 N TYR A 22 -8.661 0.521 1.337 1.00 0.00 N ATOM 361 CA TYR A 22 -9.328 1.178 2.491 1.00 0.00 C ATOM 362 C TYR A 22 -10.744 1.775 2.207 1.00 0.00 C ATOM 363 O TYR A 22 -11.585 1.708 3.100 1.00 0.00 O ATOM 364 CB TYR A 22 -8.318 2.242 3.011 1.00 0.00 C ATOM 365 CG TYR A 22 -8.694 2.986 4.306 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.893 2.290 5.505 1.00 0.00 C ATOM 367 CD2 TYR A 22 -8.805 4.381 4.299 1.00 0.00 C ATOM 368 CE1 TYR A 22 -9.204 2.980 6.676 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.103 5.069 5.473 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.299 4.368 6.660 1.00 0.00 C ATOM 371 OH TYR A 22 -9.552 5.051 7.818 1.00 0.00 O ATOM 0 H TYR A 22 -7.868 1.051 0.975 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.559 0.425 3.245 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.358 1.750 3.169 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.171 2.983 2.225 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.805 1.214 5.523 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.659 4.927 3.379 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.371 2.437 7.595 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.182 6.146 5.463 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.585 6.012 7.630 1.00 0.00 H new ATOM 381 N LYS A 23 -11.047 2.314 1.018 1.00 0.00 N ATOM 382 CA LYS A 23 -12.436 2.554 0.557 1.00 0.00 C ATOM 383 C LYS A 23 -13.182 1.285 0.021 1.00 0.00 C ATOM 384 O LYS A 23 -14.409 1.265 0.045 1.00 0.00 O ATOM 385 CB LYS A 23 -12.369 3.673 -0.495 1.00 0.00 C ATOM 386 CG LYS A 23 -13.676 4.211 -1.152 1.00 0.00 C ATOM 387 CD LYS A 23 -14.945 4.417 -0.285 1.00 0.00 C ATOM 388 CE LYS A 23 -14.809 5.354 0.928 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.058 5.267 1.739 1.00 0.00 N ATOM 0 H LYS A 23 -10.339 2.599 0.341 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.041 2.847 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.867 4.522 -0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.724 3.321 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.438 5.170 -1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.940 3.527 -1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.736 4.804 -0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.274 3.442 0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.946 5.070 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.643 6.379 0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.974 5.883 2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.868 5.573 1.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.204 4.285 2.048 1.00 0.00 H new ATOM 403 N THR A 24 -12.509 0.207 -0.401 1.00 0.00 N ATOM 404 CA THR A 24 -13.142 -1.147 -0.489 1.00 0.00 C ATOM 405 C THR A 24 -13.582 -1.685 0.919 1.00 0.00 C ATOM 406 O THR A 24 -14.756 -2.013 1.101 1.00 0.00 O ATOM 407 CB THR A 24 -12.196 -2.122 -1.235 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.840 -1.619 -2.521 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.784 -3.521 -1.492 1.00 0.00 C ATOM 0 H THR A 24 -11.531 0.229 -0.689 1.00 0.00 H new ATOM 0 HA THR A 24 -14.062 -1.065 -1.068 1.00 0.00 H new ATOM 0 HB THR A 24 -11.344 -2.206 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.224 -0.864 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.051 -4.133 -2.018 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.033 -3.991 -0.541 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.685 -3.431 -2.099 1.00 0.00 H new ATOM 417 N LEU A 25 -12.696 -1.696 1.925 1.00 0.00 N ATOM 418 CA LEU A 25 -13.062 -1.943 3.335 1.00 0.00 C ATOM 419 C LEU A 25 -14.023 -0.886 3.951 1.00 0.00 C ATOM 420 O LEU A 25 -14.927 -1.324 4.655 1.00 0.00 O ATOM 421 CB LEU A 25 -11.744 -2.063 4.143 1.00 0.00 C ATOM 422 CG LEU A 25 -11.900 -2.400 5.652 1.00 0.00 C ATOM 423 CD1 LEU A 25 -12.691 -3.699 5.903 1.00 0.00 C ATOM 424 CD2 LEU A 25 -10.518 -2.474 6.305 1.00 0.00 C ATOM 0 H LEU A 25 -11.699 -1.533 1.787 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.639 -2.867 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.126 -2.833 3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.200 -1.123 4.055 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.483 -1.598 6.106 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.765 -3.879 6.976 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.692 -3.603 5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.177 -4.535 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.628 -2.710 7.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.927 -3.251 5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.013 -1.514 6.198 1.00 0.00 H new ATOM 436 N ARG A 26 -13.941 0.433 3.689 1.00 0.00 N ATOM 437 CA ARG A 26 -15.050 1.370 4.009 1.00 0.00 C ATOM 438 C ARG A 26 -16.059 1.603 2.828 1.00 0.00 C ATOM 439 O ARG A 26 -16.694 2.656 2.699 1.00 0.00 O ATOM 440 CB ARG A 26 -14.397 2.666 4.573 1.00 0.00 C ATOM 441 CG ARG A 26 -13.910 2.447 6.026 1.00 0.00 C ATOM 442 CD ARG A 26 -13.246 3.653 6.702 1.00 0.00 C ATOM 443 NE ARG A 26 -13.043 3.245 8.117 1.00 0.00 N ATOM 444 CZ ARG A 26 -12.749 4.050 9.129 1.00 0.00 C ATOM 445 NH1 ARG A 26 -12.447 5.314 8.985 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.770 3.547 10.327 1.00 0.00 N ATOM 0 H ARG A 26 -13.128 0.876 3.261 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.703 0.932 4.764 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.557 2.959 3.943 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.117 3.484 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.763 2.140 6.632 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -13.202 1.618 6.030 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.298 3.900 6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.877 4.539 6.635 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.139 2.252 8.330 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.429 5.731 8.054 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.230 5.883 9.803 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.007 2.564 10.463 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.550 4.135 11.131 1.00 0.00 H new ATOM 460 N ALA A 27 -16.300 0.524 2.073 1.00 0.00 N ATOM 461 CA ALA A 27 -17.628 0.063 1.655 1.00 0.00 C ATOM 462 C ALA A 27 -18.101 -1.268 2.340 1.00 0.00 C ATOM 463 O ALA A 27 -19.309 -1.396 2.551 1.00 0.00 O ATOM 464 CB ALA A 27 -17.569 -0.069 0.122 1.00 0.00 C ATOM 0 H ALA A 27 -15.549 -0.072 1.725 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.378 0.786 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.534 -0.411 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.332 0.900 -0.318 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.798 -0.790 -0.152 1.00 0.00 H new ATOM 470 N GLU A 28 -17.236 -2.224 2.771 1.00 0.00 N ATOM 471 CA GLU A 28 -17.635 -3.328 3.685 1.00 0.00 C ATOM 472 C GLU A 28 -18.111 -2.812 5.094 1.00 0.00 C ATOM 473 O GLU A 28 -19.154 -3.245 5.587 1.00 0.00 O ATOM 474 CB GLU A 28 -16.430 -4.302 3.844 1.00 0.00 C ATOM 475 CG GLU A 28 -15.930 -5.004 2.556 1.00 0.00 C ATOM 476 CD GLU A 28 -14.694 -5.872 2.776 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.544 -5.442 2.752 1.00 0.00 O ATOM 478 OE2 GLU A 28 -15.007 -7.177 3.006 1.00 0.00 O ATOM 0 H GLU A 28 -16.253 -2.252 2.499 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.489 -3.841 3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.597 -3.746 4.274 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.706 -5.071 4.566 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.732 -5.623 2.154 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.704 -4.248 1.804 1.00 0.00 H new ATOM 486 N GLN A 29 -17.379 -1.858 5.705 1.00 0.00 N ATOM 487 CA GLN A 29 -17.808 -1.118 6.913 1.00 0.00 C ATOM 488 C GLN A 29 -18.938 -0.059 6.651 1.00 0.00 C ATOM 489 O GLN A 29 -19.751 0.146 7.556 1.00 0.00 O ATOM 490 CB GLN A 29 -16.590 -0.371 7.546 1.00 0.00 C ATOM 491 CG GLN A 29 -15.382 -1.236 7.989 1.00 0.00 C ATOM 492 CD GLN A 29 -14.222 -0.509 8.691 1.00 0.00 C ATOM 493 OE1 GLN A 29 -14.131 0.711 8.812 1.00 0.00 O ATOM 494 NE2 GLN A 29 -13.260 -1.262 9.166 1.00 0.00 N ATOM 0 H GLN A 29 -16.459 -1.575 5.369 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.214 -1.875 7.584 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.233 0.365 6.825 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -16.947 0.182 8.415 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.750 -2.013 8.659 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.983 -1.738 7.107 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.315 -2.277 9.077 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.456 -0.833 9.625 1.00 0.00 H new