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 -41:sc= 0.102 USER MOD Single : A 22 TYR OH : rot 166:sc= 0.551 USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 0.856 (180deg=0.38) USER MOD Single : A 24 THR OG1 : rot 104:sc= 1.24 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 229 N ARG A 15 0.228 2.053 -2.785 1.00 0.00 N ATOM 230 CA ARG A 15 -0.366 3.231 -2.107 1.00 0.00 C ATOM 231 C ARG A 15 -1.537 3.933 -2.897 1.00 0.00 C ATOM 232 O ARG A 15 -2.399 4.553 -2.275 1.00 0.00 O ATOM 233 CB ARG A 15 0.801 4.225 -1.785 1.00 0.00 C ATOM 234 CG ARG A 15 0.893 4.681 -0.306 1.00 0.00 C ATOM 235 CD ARG A 15 1.714 3.798 0.665 1.00 0.00 C ATOM 236 NE ARG A 15 1.145 2.436 0.887 1.00 0.00 N ATOM 237 CZ ARG A 15 1.315 1.684 1.970 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.938 2.080 3.052 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.832 0.480 1.943 1.00 0.00 N ATOM 0 HA ARG A 15 -0.854 2.885 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.744 3.754 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.688 5.108 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.318 5.684 -0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.121 4.758 0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.727 3.697 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.790 4.308 1.625 1.00 0.00 H new ATOM 0 HE ARG A 15 0.573 2.046 0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.330 3.020 3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.031 1.448 3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.344 0.145 1.112 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.940 -0.131 2.753 1.00 0.00 H new ATOM 253 N ASP A 16 -1.666 3.789 -4.227 1.00 0.00 N ATOM 254 CA ASP A 16 -2.989 3.650 -4.890 1.00 0.00 C ATOM 255 C ASP A 16 -3.624 2.205 -4.827 1.00 0.00 C ATOM 256 O ASP A 16 -4.780 2.033 -5.211 1.00 0.00 O ATOM 257 CB ASP A 16 -2.774 4.072 -6.364 1.00 0.00 C ATOM 258 CG ASP A 16 -4.058 4.428 -7.119 1.00 0.00 C ATOM 259 OD1 ASP A 16 -4.716 3.626 -7.781 1.00 0.00 O ATOM 260 OD2 ASP A 16 -4.398 5.737 -6.961 1.00 0.00 O ATOM 0 H ASP A 16 -0.875 3.765 -4.870 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.705 4.276 -4.358 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.104 4.931 -6.388 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.271 3.261 -6.891 1.00 0.00 H new ATOM 266 N TYR A 17 -2.908 1.191 -4.304 1.00 0.00 N ATOM 267 CA TYR A 17 -3.528 -0.041 -3.764 1.00 0.00 C ATOM 268 C TYR A 17 -4.163 0.292 -2.382 1.00 0.00 C ATOM 269 O TYR A 17 -5.374 0.155 -2.245 1.00 0.00 O ATOM 270 CB TYR A 17 -2.472 -1.201 -3.717 1.00 0.00 C ATOM 271 CG TYR A 17 -2.682 -2.322 -2.671 1.00 0.00 C ATOM 272 CD1 TYR A 17 -3.678 -3.287 -2.843 1.00 0.00 C ATOM 273 CD2 TYR A 17 -1.993 -2.262 -1.452 1.00 0.00 C ATOM 274 CE1 TYR A 17 -3.984 -4.166 -1.807 1.00 0.00 C ATOM 275 CE2 TYR A 17 -2.302 -3.137 -0.418 1.00 0.00 C ATOM 276 CZ TYR A 17 -3.301 -4.091 -0.596 1.00 0.00 C ATOM 277 OH TYR A 17 -3.644 -4.935 0.425 1.00 0.00 O ATOM 0 H TYR A 17 -1.890 1.199 -4.243 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.328 -0.400 -4.411 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.438 -1.664 -4.703 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.493 -0.756 -3.540 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.211 -3.351 -3.780 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.213 -1.527 -1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.755 -4.910 -1.944 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.770 -3.078 0.520 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.620 -5.015 0.469 1.00 0.00 H new ATOM 287 N VAL A 18 -3.366 0.723 -1.382 1.00 0.00 N ATOM 288 CA VAL A 18 -3.879 0.936 0.018 1.00 0.00 C ATOM 289 C VAL A 18 -5.162 1.783 0.191 1.00 0.00 C ATOM 290 O VAL A 18 -6.026 1.440 0.995 1.00 0.00 O ATOM 291 CB VAL A 18 -2.722 1.564 0.856 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.470 3.065 0.682 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.927 1.386 2.359 1.00 0.00 C ATOM 0 H VAL A 18 -2.375 0.932 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.188 -0.052 0.361 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.871 1.012 0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.641 3.371 1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.223 3.274 -0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.366 3.619 0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.095 1.840 2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.858 1.867 2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.975 0.323 2.596 1.00 0.00 H new ATOM 303 N ASP A 19 -5.233 2.905 -0.513 1.00 0.00 N ATOM 304 CA ASP A 19 -6.302 3.902 -0.314 1.00 0.00 C ATOM 305 C ASP A 19 -7.707 3.425 -0.875 1.00 0.00 C ATOM 306 O ASP A 19 -8.780 3.609 -0.305 1.00 0.00 O ATOM 307 CB ASP A 19 -5.783 5.184 -0.990 1.00 0.00 C ATOM 308 CG ASP A 19 -6.340 6.478 -0.411 1.00 0.00 C ATOM 309 OD1 ASP A 19 -7.222 7.144 -0.941 1.00 0.00 O ATOM 310 OD2 ASP A 19 -5.740 6.816 0.763 1.00 0.00 O ATOM 0 H ASP A 19 -4.560 3.158 -1.237 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.503 4.066 0.745 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.696 5.205 -0.912 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.026 5.143 -2.052 1.00 0.00 H new ATOM 316 N ARG A 20 -7.568 2.772 -2.023 1.00 0.00 N ATOM 317 CA ARG A 20 -8.527 1.975 -2.780 1.00 0.00 C ATOM 318 C ARG A 20 -8.965 0.633 -2.116 1.00 0.00 C ATOM 319 O ARG A 20 -10.160 0.337 -2.081 1.00 0.00 O ATOM 320 CB ARG A 20 -7.706 1.838 -4.101 1.00 0.00 C ATOM 321 CG ARG A 20 -8.455 1.368 -5.368 1.00 0.00 C ATOM 322 CD ARG A 20 -7.526 1.473 -6.596 1.00 0.00 C ATOM 323 NE ARG A 20 -8.245 1.165 -7.859 1.00 0.00 N ATOM 324 CZ ARG A 20 -7.856 1.555 -9.076 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.825 2.329 -9.310 1.00 0.00 N ATOM 326 NH2 ARG A 20 -8.532 1.149 -10.109 1.00 0.00 N ATOM 0 H ARG A 20 -6.669 2.792 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.518 2.416 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.256 2.807 -4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.889 1.141 -3.917 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.791 0.339 -5.242 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.346 1.977 -5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.109 2.478 -6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.688 0.786 -6.478 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.101 0.614 -7.792 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.260 2.675 -8.534 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.587 2.586 -10.268 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.343 0.544 -9.982 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.251 1.436 -11.047 1.00 0.00 H new ATOM 340 N PHE A 21 -8.024 -0.133 -1.536 1.00 0.00 N ATOM 341 CA PHE A 21 -8.288 -1.172 -0.515 1.00 0.00 C ATOM 342 C PHE A 21 -9.038 -0.653 0.753 1.00 0.00 C ATOM 343 O PHE A 21 -9.994 -1.293 1.188 1.00 0.00 O ATOM 344 CB PHE A 21 -6.899 -1.762 -0.137 1.00 0.00 C ATOM 345 CG PHE A 21 -6.912 -3.063 0.678 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.171 -4.287 0.053 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.639 -3.035 2.050 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.154 -5.468 0.791 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.624 -4.217 2.787 1.00 0.00 C ATOM 350 CZ PHE A 21 -6.880 -5.433 2.156 1.00 0.00 C ATOM 0 H PHE A 21 -7.034 -0.048 -1.767 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.963 -1.920 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.341 -1.940 -1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.350 -1.009 0.429 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.385 -4.316 -1.005 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.439 -2.093 2.540 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.353 -6.411 0.305 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.414 -4.191 3.846 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.866 -6.350 2.727 1.00 0.00 H new ATOM 360 N TYR A 22 -8.617 0.485 1.329 1.00 0.00 N ATOM 361 CA TYR A 22 -9.282 1.082 2.521 1.00 0.00 C ATOM 362 C TYR A 22 -10.682 1.729 2.265 1.00 0.00 C ATOM 363 O TYR A 22 -11.545 1.616 3.137 1.00 0.00 O ATOM 364 CB TYR A 22 -8.268 2.082 3.149 1.00 0.00 C ATOM 365 CG TYR A 22 -8.615 2.543 4.576 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.497 1.653 5.651 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.055 3.849 4.815 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.827 2.060 6.942 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.376 4.256 6.108 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.271 3.359 7.169 1.00 0.00 C ATOM 371 OH TYR A 22 -9.621 3.744 8.436 1.00 0.00 O ATOM 0 H TYR A 22 -7.816 1.020 0.993 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.531 0.275 3.210 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.282 1.618 3.162 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.199 2.959 2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.148 0.646 5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.146 4.545 3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.738 1.368 7.766 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.707 5.268 6.288 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.691 4.721 8.474 1.00 0.00 H new ATOM 381 N LYS A 23 -10.953 2.344 1.106 1.00 0.00 N ATOM 382 CA LYS A 23 -12.327 2.671 0.670 1.00 0.00 C ATOM 383 C LYS A 23 -13.160 1.460 0.127 1.00 0.00 C ATOM 384 O LYS A 23 -14.388 1.507 0.242 1.00 0.00 O ATOM 385 CB LYS A 23 -12.214 3.805 -0.363 1.00 0.00 C ATOM 386 CG LYS A 23 -13.525 4.395 -0.920 1.00 0.00 C ATOM 387 CD LYS A 23 -14.326 5.180 0.150 1.00 0.00 C ATOM 388 CE LYS A 23 -15.842 5.028 0.005 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.311 3.705 0.516 1.00 0.00 N ATOM 0 H LYS A 23 -10.233 2.630 0.443 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.898 2.982 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.646 4.617 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.627 3.436 -1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.296 5.057 -1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.144 3.589 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.027 4.838 1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.066 6.237 0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.343 5.828 0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.121 5.134 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.157 3.409 -0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.559 2.998 0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.544 3.786 1.526 1.00 0.00 H new ATOM 403 N THR A 24 -12.542 0.397 -0.417 1.00 0.00 N ATOM 404 CA THR A 24 -13.195 -0.940 -0.568 1.00 0.00 C ATOM 405 C THR A 24 -13.584 -1.585 0.808 1.00 0.00 C ATOM 406 O THR A 24 -14.743 -1.957 0.991 1.00 0.00 O ATOM 407 CB THR A 24 -12.288 -1.869 -1.414 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.993 -1.287 -2.681 1.00 0.00 O ATOM 409 CG2 THR A 24 -12.885 -3.248 -1.734 1.00 0.00 C ATOM 0 H THR A 24 -11.584 0.427 -0.765 1.00 0.00 H new ATOM 0 HA THR A 24 -14.139 -0.798 -1.095 1.00 0.00 H new ATOM 0 HB THR A 24 -11.409 -1.995 -0.782 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.079 -0.935 -2.674 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.175 -3.823 -2.329 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.093 -3.779 -0.805 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.811 -3.122 -2.295 1.00 0.00 H new ATOM 417 N LEU A 25 -12.675 -1.651 1.792 1.00 0.00 N ATOM 418 CA LEU A 25 -12.995 -1.951 3.209 1.00 0.00 C ATOM 419 C LEU A 25 -14.051 -0.982 3.829 1.00 0.00 C ATOM 420 O LEU A 25 -14.991 -1.495 4.437 1.00 0.00 O ATOM 421 CB LEU A 25 -11.630 -1.963 3.965 1.00 0.00 C ATOM 422 CG LEU A 25 -11.547 -2.411 5.451 1.00 0.00 C ATOM 423 CD1 LEU A 25 -11.929 -1.295 6.438 1.00 0.00 C ATOM 424 CD2 LEU A 25 -12.331 -3.700 5.752 1.00 0.00 C ATOM 0 H LEU A 25 -11.680 -1.496 1.631 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.487 -2.920 3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.956 -2.606 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.226 -0.952 3.912 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.492 -2.640 5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.851 -1.670 7.459 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.254 -0.449 6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.953 -0.974 6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.227 -3.951 6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.385 -3.548 5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.938 -4.515 5.145 1.00 0.00 H new ATOM 436 N ARG A 26 -14.015 0.355 3.612 1.00 0.00 N ATOM 437 CA ARG A 26 -15.152 1.245 3.983 1.00 0.00 C ATOM 438 C ARG A 26 -16.351 1.322 2.962 1.00 0.00 C ATOM 439 O ARG A 26 -17.217 2.197 3.059 1.00 0.00 O ATOM 440 CB ARG A 26 -14.558 2.651 4.276 1.00 0.00 C ATOM 441 CG ARG A 26 -13.766 2.745 5.602 1.00 0.00 C ATOM 442 CD ARG A 26 -13.285 4.172 5.897 1.00 0.00 C ATOM 443 NE ARG A 26 -12.573 4.178 7.199 1.00 0.00 N ATOM 444 CZ ARG A 26 -13.116 4.431 8.389 1.00 0.00 C ATOM 445 NH1 ARG A 26 -14.389 4.683 8.578 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.326 4.418 9.421 1.00 0.00 N ATOM 0 H ARG A 26 -13.224 0.840 3.188 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.628 0.804 4.859 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.901 2.933 3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.370 3.378 4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.395 2.400 6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.906 2.077 5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.623 4.519 5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.132 4.857 5.927 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.575 3.969 7.181 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.030 4.693 7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.738 4.869 9.518 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.333 4.219 9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.699 4.606 10.351 1.00 0.00 H new ATOM 460 N ALA A 27 -16.430 0.357 2.045 1.00 0.00 N ATOM 461 CA ALA A 27 -17.671 -0.117 1.397 1.00 0.00 C ATOM 462 C ALA A 27 -18.157 -1.525 1.891 1.00 0.00 C ATOM 463 O ALA A 27 -19.365 -1.702 2.058 1.00 0.00 O ATOM 464 CB ALA A 27 -17.422 -0.113 -0.125 1.00 0.00 C ATOM 0 H ALA A 27 -15.603 -0.141 1.715 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.483 0.557 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.318 -0.458 -0.641 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.182 0.899 -0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.590 -0.777 -0.359 1.00 0.00 H new ATOM 470 N GLU A 28 -17.268 -2.498 2.192 1.00 0.00 N ATOM 471 CA GLU A 28 -17.590 -3.732 2.952 1.00 0.00 C ATOM 472 C GLU A 28 -18.148 -3.442 4.391 1.00 0.00 C ATOM 473 O GLU A 28 -19.165 -4.018 4.780 1.00 0.00 O ATOM 474 CB GLU A 28 -16.294 -4.593 3.034 1.00 0.00 C ATOM 475 CG GLU A 28 -15.738 -5.116 1.683 1.00 0.00 C ATOM 476 CD GLU A 28 -14.391 -5.822 1.806 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.314 -5.236 1.864 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.515 -7.177 1.838 1.00 0.00 O ATOM 0 H GLU A 28 -16.289 -2.449 1.910 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.385 -4.263 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -15.518 -4.000 3.519 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.491 -5.449 3.679 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.461 -5.805 1.245 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.637 -4.278 0.993 1.00 0.00 H new ATOM 486 N GLN A 29 -17.527 -2.507 5.141 1.00 0.00 N ATOM 487 CA GLN A 29 -18.155 -1.863 6.323 1.00 0.00 C ATOM 488 C GLN A 29 -19.374 -0.924 5.995 1.00 0.00 C ATOM 489 O GLN A 29 -20.289 -0.844 6.816 1.00 0.00 O ATOM 490 CB GLN A 29 -17.115 -0.991 7.087 1.00 0.00 C ATOM 491 CG GLN A 29 -15.874 -1.698 7.682 1.00 0.00 C ATOM 492 CD GLN A 29 -15.003 -0.764 8.536 1.00 0.00 C ATOM 493 OE1 GLN A 29 -14.534 0.283 8.100 1.00 0.00 O ATOM 494 NE2 GLN A 29 -14.751 -1.109 9.776 1.00 0.00 N ATOM 0 H GLN A 29 -16.581 -2.176 4.949 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.521 -2.700 6.918 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.764 -0.216 6.406 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.635 -0.487 7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.200 -2.540 8.292 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.272 -2.107 6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -15.134 -1.976 10.152 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.172 -0.510 10.364 1.00 0.00 H new