USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=6 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 Set 1.1: A 24 HIS : no HD1:sc= -1.55 X(o=-0.45,f=-0.37) USER MOD Set 1.2: A 25 THR OG1 : rot 49:sc= 1.09 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -52:sc= 0.192 USER MOD Single : A 19 GLN : amide:sc= -0.0191 X(o=-0.019,f=-0.28) USER MOD Single : A 21 THR OG1 : rot 95:sc= 0.955 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -145:sc= -0.096 (180deg=-1.84) USER MOD Single : A 28 GLN : amide:sc=-0.00329 K(o=-0.0033,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 3.164 10.205 -15.934 1.00 64.24 N ATOM 212 CA TYR A 12 2.973 9.708 -17.292 1.00 31.34 C ATOM 213 C TYR A 12 2.140 10.684 -18.117 1.00 64.01 C ATOM 214 O TYR A 12 2.240 10.720 -19.343 1.00 61.45 O ATOM 215 CB TYR A 12 2.294 8.337 -17.264 1.00 52.42 C ATOM 216 CG TYR A 12 2.126 7.717 -18.633 1.00 10.30 C ATOM 217 CD1 TYR A 12 3.202 7.129 -19.287 1.00 54.12 C ATOM 218 CD2 TYR A 12 0.893 7.720 -19.272 1.00 54.24 C ATOM 219 CE1 TYR A 12 3.053 6.562 -20.538 1.00 63.12 C ATOM 220 CE2 TYR A 12 0.735 7.154 -20.523 1.00 13.14 C ATOM 221 CZ TYR A 12 1.818 6.576 -21.151 1.00 51.44 C ATOM 222 OH TYR A 12 1.665 6.013 -22.397 1.00 61.34 O ATOM 0 HA TYR A 12 3.953 9.611 -17.758 1.00 31.34 H new ATOM 0 HB2 TYR A 12 2.880 7.663 -16.639 1.00 52.42 H new ATOM 0 HB3 TYR A 12 1.314 8.435 -16.796 1.00 52.42 H new ATOM 0 HD1 TYR A 12 4.171 7.115 -18.809 1.00 54.12 H new ATOM 0 HD2 TYR A 12 0.043 8.172 -18.783 1.00 54.24 H new ATOM 0 HE1 TYR A 12 3.900 6.110 -21.033 1.00 63.12 H new ATOM 0 HE2 TYR A 12 -0.231 7.164 -21.006 1.00 13.14 H new ATOM 0 HH TYR A 12 0.733 6.106 -22.686 1.00 61.34 H new ATOM 232 N SER A 13 1.319 11.475 -17.434 1.00 43.54 N ATOM 233 CA SER A 13 0.466 12.451 -18.103 1.00 62.11 C ATOM 234 C SER A 13 0.819 13.870 -17.668 1.00 44.02 C ATOM 235 O SER A 13 -0.019 14.770 -17.708 1.00 31.23 O ATOM 236 CB SER A 13 -1.006 12.164 -17.801 1.00 41.31 C ATOM 237 OG SER A 13 -1.854 12.830 -18.720 1.00 51.54 O ATOM 0 H SER A 13 1.226 11.459 -16.418 1.00 43.54 H new ATOM 0 HA SER A 13 0.633 12.367 -19.177 1.00 62.11 H new ATOM 0 HB2 SER A 13 -1.187 11.090 -17.847 1.00 41.31 H new ATOM 0 HB3 SER A 13 -1.241 12.484 -16.786 1.00 41.31 H new ATOM 0 HG SER A 13 -1.621 13.781 -18.750 1.00 51.54 H new ATOM 243 N ALA A 14 2.067 14.062 -17.253 1.00 64.42 N ATOM 244 CA ALA A 14 2.533 15.371 -16.813 1.00 24.55 C ATOM 245 C ALA A 14 3.734 15.831 -17.633 1.00 34.31 C ATOM 246 O ALA A 14 3.892 17.021 -17.906 1.00 24.24 O ATOM 247 CB ALA A 14 2.886 15.335 -15.333 1.00 34.32 C ATOM 0 H ALA A 14 2.773 13.327 -17.212 1.00 64.42 H new ATOM 0 HA ALA A 14 1.725 16.087 -16.966 1.00 24.55 H new ATOM 0 HB1 ALA A 14 3.233 16.319 -15.018 1.00 34.32 H new ATOM 0 HB2 ALA A 14 2.004 15.059 -14.755 1.00 34.32 H new ATOM 0 HB3 ALA A 14 3.675 14.602 -15.165 1.00 34.32 H new ATOM 253 N PHE A 15 4.577 14.881 -18.023 1.00 71.34 N ATOM 254 CA PHE A 15 5.764 15.189 -18.812 1.00 3.24 C ATOM 255 C PHE A 15 5.436 15.217 -20.301 1.00 61.05 C ATOM 256 O PHE A 15 5.887 16.100 -21.031 1.00 11.31 O ATOM 257 CB PHE A 15 6.864 14.161 -18.539 1.00 44.22 C ATOM 258 CG PHE A 15 8.184 14.778 -18.174 1.00 2.11 C ATOM 259 CD1 PHE A 15 8.806 15.673 -19.029 1.00 42.14 C ATOM 260 CD2 PHE A 15 8.803 14.463 -16.975 1.00 62.51 C ATOM 261 CE1 PHE A 15 10.021 16.243 -18.696 1.00 74.00 C ATOM 262 CE2 PHE A 15 10.017 15.029 -16.636 1.00 42.52 C ATOM 263 CZ PHE A 15 10.627 15.920 -17.498 1.00 63.22 C ATOM 0 H PHE A 15 4.460 13.891 -17.806 1.00 71.34 H new ATOM 0 HA PHE A 15 6.118 16.177 -18.518 1.00 3.24 H new ATOM 0 HB2 PHE A 15 6.543 13.504 -17.731 1.00 44.22 H new ATOM 0 HB3 PHE A 15 6.995 13.538 -19.424 1.00 44.22 H new ATOM 0 HD1 PHE A 15 8.336 15.929 -19.967 1.00 42.14 H new ATOM 0 HD2 PHE A 15 8.331 13.767 -16.297 1.00 62.51 H new ATOM 0 HE1 PHE A 15 10.495 16.940 -19.372 1.00 74.00 H new ATOM 0 HE2 PHE A 15 10.489 14.775 -15.698 1.00 42.52 H new ATOM 0 HZ PHE A 15 11.576 16.363 -17.235 1.00 63.22 H new ATOM 273 N ARG A 16 4.648 14.243 -20.746 1.00 5.10 N ATOM 274 CA ARG A 16 4.261 14.154 -22.149 1.00 11.14 C ATOM 275 C ARG A 16 3.527 15.417 -22.591 1.00 62.31 C ATOM 276 O ARG A 16 3.645 15.846 -23.738 1.00 23.10 O ATOM 277 CB ARG A 16 3.374 12.929 -22.378 1.00 11.11 C ATOM 278 CG ARG A 16 2.946 12.749 -23.825 1.00 42.13 C ATOM 279 CD ARG A 16 4.130 12.413 -24.718 1.00 43.44 C ATOM 280 NE ARG A 16 3.711 11.806 -25.979 1.00 14.34 N ATOM 281 CZ ARG A 16 3.352 10.533 -26.097 1.00 62.33 C ATOM 282 NH1 ARG A 16 3.362 9.736 -25.037 1.00 41.24 N ATOM 283 NH2 ARG A 16 2.982 10.054 -27.278 1.00 64.42 N ATOM 0 H ARG A 16 4.265 13.505 -20.155 1.00 5.10 H new ATOM 0 HA ARG A 16 5.168 14.054 -22.745 1.00 11.14 H new ATOM 0 HB2 ARG A 16 3.910 12.037 -22.053 1.00 11.11 H new ATOM 0 HB3 ARG A 16 2.485 13.013 -21.753 1.00 11.11 H new ATOM 0 HG2 ARG A 16 2.203 11.954 -23.890 1.00 42.13 H new ATOM 0 HG3 ARG A 16 2.468 13.662 -24.181 1.00 42.13 H new ATOM 0 HD2 ARG A 16 4.698 13.320 -24.924 1.00 43.44 H new ATOM 0 HD3 ARG A 16 4.798 11.731 -24.192 1.00 43.44 H new ATOM 0 HE ARG A 16 3.693 12.392 -26.814 1.00 14.34 H new ATOM 0 HH11 ARG A 16 3.646 10.100 -24.128 1.00 41.24 H new ATOM 0 HH12 ARG A 16 3.086 8.759 -25.131 1.00 41.24 H new ATOM 0 HH21 ARG A 16 2.973 10.664 -28.096 1.00 64.42 H new ATOM 0 HH22 ARG A 16 2.706 9.076 -27.368 1.00 64.42 H new ATOM 297 N GLY A 17 2.768 16.007 -21.672 1.00 44.04 N ATOM 298 CA GLY A 17 2.026 17.214 -21.987 1.00 63.31 C ATOM 299 C GLY A 17 2.902 18.292 -22.594 1.00 24.40 C ATOM 300 O GLY A 17 2.453 19.063 -23.442 1.00 22.21 O ATOM 0 H GLY A 17 2.654 15.671 -20.716 1.00 44.04 H new ATOM 0 HA2 GLY A 17 1.221 16.971 -22.681 1.00 63.31 H new ATOM 0 HA3 GLY A 17 1.560 17.597 -21.079 1.00 63.31 H new ATOM 304 N VAL A 18 4.157 18.347 -22.158 1.00 50.31 N ATOM 305 CA VAL A 18 5.099 19.339 -22.663 1.00 55.35 C ATOM 306 C VAL A 18 5.718 18.888 -23.981 1.00 74.15 C ATOM 307 O VAL A 18 5.795 19.659 -24.938 1.00 21.24 O ATOM 308 CB VAL A 18 6.224 19.614 -21.648 1.00 34.21 C ATOM 309 CG1 VAL A 18 7.088 20.777 -22.110 1.00 64.42 C ATOM 310 CG2 VAL A 18 5.641 19.887 -20.269 1.00 63.33 C ATOM 0 H VAL A 18 4.545 17.716 -21.456 1.00 50.31 H new ATOM 0 HA VAL A 18 4.534 20.257 -22.825 1.00 55.35 H new ATOM 0 HB VAL A 18 6.855 18.728 -21.582 1.00 34.21 H new ATOM 0 HG11 VAL A 18 7.877 20.956 -21.380 1.00 64.42 H new ATOM 0 HG12 VAL A 18 7.534 20.538 -23.075 1.00 64.42 H new ATOM 0 HG13 VAL A 18 6.473 21.672 -22.206 1.00 64.42 H new ATOM 0 HG21 VAL A 18 6.450 20.079 -19.564 1.00 63.33 H new ATOM 0 HG22 VAL A 18 4.986 20.757 -20.317 1.00 63.33 H new ATOM 0 HG23 VAL A 18 5.069 19.020 -19.938 1.00 63.33 H new ATOM 320 N GLN A 19 6.156 17.634 -24.024 1.00 43.01 N ATOM 321 CA GLN A 19 6.769 17.080 -25.226 1.00 0.13 C ATOM 322 C GLN A 19 5.713 16.484 -26.150 1.00 74.30 C ATOM 323 O GLN A 19 5.805 15.321 -26.548 1.00 1.55 O ATOM 324 CB GLN A 19 7.799 16.012 -24.853 1.00 11.32 C ATOM 325 CG GLN A 19 8.829 16.488 -23.841 1.00 63.23 C ATOM 326 CD GLN A 19 10.243 16.094 -24.219 1.00 64.53 C ATOM 327 OE1 GLN A 19 10.476 15.007 -24.750 1.00 4.00 O ATOM 328 NE2 GLN A 19 11.197 16.977 -23.948 1.00 22.43 N ATOM 0 H GLN A 19 6.098 16.983 -23.241 1.00 43.01 H new ATOM 0 HA GLN A 19 7.272 17.891 -25.754 1.00 0.13 H new ATOM 0 HB2 GLN A 19 7.279 15.143 -24.449 1.00 11.32 H new ATOM 0 HB3 GLN A 19 8.314 15.684 -25.756 1.00 11.32 H new ATOM 0 HG2 GLN A 19 8.770 17.573 -23.751 1.00 63.23 H new ATOM 0 HG3 GLN A 19 8.590 16.073 -22.862 1.00 63.23 H new ATOM 0 HE21 GLN A 19 10.959 17.866 -23.507 1.00 22.43 H new ATOM 0 HE22 GLN A 19 12.168 16.767 -24.181 1.00 22.43 H new ATOM 337 N LEU A 20 4.709 17.286 -26.488 1.00 62.44 N ATOM 338 CA LEU A 20 3.634 16.837 -27.366 1.00 51.14 C ATOM 339 C LEU A 20 2.677 17.982 -27.684 1.00 33.55 C ATOM 340 O LEU A 20 2.160 18.084 -28.797 1.00 22.41 O ATOM 341 CB LEU A 20 2.869 15.682 -26.719 1.00 33.41 C ATOM 342 CG LEU A 20 1.648 15.171 -27.486 1.00 3.40 C ATOM 343 CD1 LEU A 20 2.019 13.969 -28.340 1.00 42.24 C ATOM 344 CD2 LEU A 20 0.523 14.818 -26.524 1.00 64.31 C ATOM 0 H LEU A 20 4.617 18.250 -26.168 1.00 62.44 H new ATOM 0 HA LEU A 20 4.080 16.491 -28.298 1.00 51.14 H new ATOM 0 HB2 LEU A 20 3.559 14.850 -26.578 1.00 33.41 H new ATOM 0 HB3 LEU A 20 2.544 15.998 -25.728 1.00 33.41 H new ATOM 0 HG LEU A 20 1.299 15.965 -28.146 1.00 3.40 H new ATOM 0 HD11 LEU A 20 1.138 13.619 -28.878 1.00 42.24 H new ATOM 0 HD12 LEU A 20 2.791 14.255 -29.054 1.00 42.24 H new ATOM 0 HD13 LEU A 20 2.394 13.170 -27.700 1.00 42.24 H new ATOM 0 HD21 LEU A 20 -0.337 14.456 -27.087 1.00 64.31 H new ATOM 0 HD22 LEU A 20 0.861 14.041 -25.839 1.00 64.31 H new ATOM 0 HD23 LEU A 20 0.239 15.704 -25.956 1.00 64.31 H new ATOM 356 N THR A 21 2.445 18.843 -26.698 1.00 2.22 N ATOM 357 CA THR A 21 1.551 19.981 -26.872 1.00 4.14 C ATOM 358 C THR A 21 2.316 21.214 -27.340 1.00 75.14 C ATOM 359 O THR A 21 1.739 22.124 -27.936 1.00 40.31 O ATOM 360 CB THR A 21 0.809 20.317 -25.564 1.00 44.43 C ATOM 361 OG1 THR A 21 0.240 19.129 -25.004 1.00 62.23 O ATOM 362 CG2 THR A 21 -0.287 21.342 -25.813 1.00 2.55 C ATOM 0 H THR A 21 2.864 18.774 -25.771 1.00 2.22 H new ATOM 0 HA THR A 21 0.823 19.698 -27.632 1.00 4.14 H new ATOM 0 HB THR A 21 1.528 20.740 -24.862 1.00 44.43 H new ATOM 0 HG1 THR A 21 0.853 18.756 -24.337 1.00 62.23 H new ATOM 0 HG21 THR A 21 -0.797 21.564 -24.876 1.00 2.55 H new ATOM 0 HG22 THR A 21 0.153 22.256 -26.212 1.00 2.55 H new ATOM 0 HG23 THR A 21 -1.003 20.942 -26.530 1.00 2.55 H new ATOM 370 N TYR A 22 3.616 21.237 -27.069 1.00 34.02 N ATOM 371 CA TYR A 22 4.459 22.360 -27.462 1.00 33.23 C ATOM 372 C TYR A 22 5.618 21.891 -28.336 1.00 73.11 C ATOM 373 O TYR A 22 6.565 22.637 -28.581 1.00 61.12 O ATOM 374 CB TYR A 22 4.998 23.078 -26.223 1.00 75.04 C ATOM 375 CG TYR A 22 4.926 24.585 -26.318 1.00 40.35 C ATOM 376 CD1 TYR A 22 3.704 25.245 -26.297 1.00 13.42 C ATOM 377 CD2 TYR A 22 6.081 25.349 -26.429 1.00 43.40 C ATOM 378 CE1 TYR A 22 3.634 26.622 -26.384 1.00 51.23 C ATOM 379 CE2 TYR A 22 6.021 26.727 -26.516 1.00 21.15 C ATOM 380 CZ TYR A 22 4.795 27.359 -26.493 1.00 61.42 C ATOM 381 OH TYR A 22 4.730 28.730 -26.579 1.00 52.41 O ATOM 0 H TYR A 22 4.109 20.491 -26.579 1.00 34.02 H new ATOM 0 HA TYR A 22 3.849 23.055 -28.040 1.00 33.23 H new ATOM 0 HB2 TYR A 22 4.435 22.750 -25.349 1.00 75.04 H new ATOM 0 HB3 TYR A 22 6.035 22.781 -26.064 1.00 75.04 H new ATOM 0 HD1 TYR A 22 2.793 24.672 -26.211 1.00 13.42 H new ATOM 0 HD2 TYR A 22 7.043 24.858 -26.448 1.00 43.40 H new ATOM 0 HE1 TYR A 22 2.675 27.119 -26.367 1.00 51.23 H new ATOM 0 HE2 TYR A 22 6.929 27.306 -26.602 1.00 21.15 H new ATOM 0 HH TYR A 22 5.636 29.097 -26.649 1.00 52.41 H new ATOM 391 N GLU A 23 5.533 20.649 -28.804 1.00 2.34 N ATOM 392 CA GLU A 23 6.575 20.080 -29.651 1.00 12.23 C ATOM 393 C GLU A 23 6.033 19.764 -31.042 1.00 14.33 C ATOM 394 O GLU A 23 6.778 19.745 -32.021 1.00 65.24 O ATOM 395 CB GLU A 23 7.145 18.811 -29.013 1.00 51.42 C ATOM 396 CG GLU A 23 8.212 19.083 -27.966 1.00 34.12 C ATOM 397 CD GLU A 23 9.053 17.859 -27.660 1.00 3.44 C ATOM 398 OE1 GLU A 23 8.656 16.749 -28.070 1.00 60.23 O ATOM 399 OE2 GLU A 23 10.108 18.012 -27.010 1.00 25.04 O ATOM 0 H GLU A 23 4.755 20.019 -28.611 1.00 2.34 H new ATOM 0 HA GLU A 23 7.371 20.818 -29.749 1.00 12.23 H new ATOM 0 HB2 GLU A 23 6.332 18.249 -28.554 1.00 51.42 H new ATOM 0 HB3 GLU A 23 7.567 18.180 -29.795 1.00 51.42 H new ATOM 0 HG2 GLU A 23 8.860 19.887 -28.314 1.00 34.12 H new ATOM 0 HG3 GLU A 23 7.736 19.431 -27.049 1.00 34.12 H new ATOM 406 N HIS A 24 4.729 19.517 -31.120 1.00 71.31 N ATOM 407 CA HIS A 24 4.086 19.201 -32.391 1.00 13.43 C ATOM 408 C HIS A 24 4.425 20.249 -33.446 1.00 41.42 C ATOM 409 O HIS A 24 4.631 19.924 -34.616 1.00 45.30 O ATOM 410 CB HIS A 24 2.570 19.114 -32.211 1.00 72.22 C ATOM 411 CG HIS A 24 1.946 20.395 -31.750 1.00 3.12 C ATOM 412 ND1 HIS A 24 0.959 21.049 -32.457 1.00 21.15 N ATOM 413 CD2 HIS A 24 2.174 21.143 -30.645 1.00 34.44 C ATOM 414 CE1 HIS A 24 0.607 22.144 -31.807 1.00 5.11 C ATOM 415 NE2 HIS A 24 1.329 22.224 -30.704 1.00 23.04 N ATOM 0 H HIS A 24 4.097 19.530 -30.319 1.00 71.31 H new ATOM 0 HA HIS A 24 4.461 18.235 -32.730 1.00 13.43 H new ATOM 0 HB2 HIS A 24 2.117 18.819 -33.157 1.00 72.22 H new ATOM 0 HB3 HIS A 24 2.343 18.329 -31.490 1.00 72.22 H new ATOM 0 HD2 HIS A 24 2.887 20.929 -29.863 1.00 34.44 H new ATOM 0 HE1 HIS A 24 -0.144 22.853 -32.124 1.00 5.11 H new ATOM 0 HE2 HIS A 24 1.269 22.968 -30.009 1.00 23.04 H new ATOM 423 N THR A 25 4.481 21.510 -33.026 1.00 33.51 N ATOM 424 CA THR A 25 4.793 22.605 -33.935 1.00 11.33 C ATOM 425 C THR A 25 5.487 23.747 -33.201 1.00 52.22 C ATOM 426 O THR A 25 4.835 24.667 -32.707 1.00 30.42 O ATOM 427 CB THR A 25 3.524 23.146 -34.619 1.00 54.24 C ATOM 428 OG1 THR A 25 2.632 23.689 -33.639 1.00 51.34 O ATOM 429 CG2 THR A 25 2.819 22.047 -35.399 1.00 70.54 C ATOM 0 H THR A 25 4.314 21.797 -32.062 1.00 33.51 H new ATOM 0 HA THR A 25 5.463 22.204 -34.695 1.00 11.33 H new ATOM 0 HB THR A 25 3.820 23.931 -35.315 1.00 54.24 H new ATOM 0 HG1 THR A 25 3.126 24.292 -33.045 1.00 51.34 H new ATOM 0 HG21 THR A 25 1.926 22.453 -35.873 1.00 70.54 H new ATOM 0 HG22 THR A 25 3.490 21.656 -36.164 1.00 70.54 H new ATOM 0 HG23 THR A 25 2.535 21.243 -34.720 1.00 70.54 H new ATOM 437 N MET A 26 6.813 23.683 -33.135 1.00 34.22 N ATOM 438 CA MET A 26 7.595 24.714 -32.463 1.00 32.24 C ATOM 439 C MET A 26 8.936 24.919 -33.159 1.00 42.32 C ATOM 440 O MET A 26 9.137 25.911 -33.862 1.00 74.44 O ATOM 441 CB MET A 26 7.820 24.338 -30.997 1.00 3.43 C ATOM 442 CG MET A 26 7.019 25.186 -30.022 1.00 44.51 C ATOM 443 SD MET A 26 7.492 26.926 -30.065 1.00 15.23 S ATOM 444 CE MET A 26 8.680 26.987 -28.727 1.00 5.25 C ATOM 0 H MET A 26 7.368 22.928 -33.539 1.00 34.22 H new ATOM 0 HA MET A 26 7.035 25.648 -32.510 1.00 32.24 H new ATOM 0 HB2 MET A 26 7.557 23.290 -30.855 1.00 3.43 H new ATOM 0 HB3 MET A 26 8.880 24.435 -30.764 1.00 3.43 H new ATOM 0 HG2 MET A 26 5.958 25.096 -30.255 1.00 44.51 H new ATOM 0 HG3 MET A 26 7.158 24.800 -29.012 1.00 44.51 H new ATOM 0 HE1 MET A 26 8.605 27.948 -28.218 1.00 5.25 H new ATOM 0 HE2 MET A 26 8.473 26.184 -28.019 1.00 5.25 H new ATOM 0 HE3 MET A 26 9.686 26.866 -29.128 1.00 5.25 H new ATOM 454 N LEU A 27 9.852 23.978 -32.959 1.00 73.35 N ATOM 455 CA LEU A 27 11.175 24.056 -33.569 1.00 30.34 C ATOM 456 C LEU A 27 11.300 23.072 -34.727 1.00 61.52 C ATOM 457 O LEU A 27 12.401 22.648 -35.077 1.00 42.03 O ATOM 458 CB LEU A 27 12.256 23.772 -32.524 1.00 62.04 C ATOM 459 CG LEU A 27 13.320 24.856 -32.349 1.00 24.24 C ATOM 460 CD1 LEU A 27 12.913 25.832 -31.256 1.00 54.12 C ATOM 461 CD2 LEU A 27 14.671 24.231 -32.031 1.00 31.43 C ATOM 0 H LEU A 27 9.703 23.152 -32.379 1.00 73.35 H new ATOM 0 HA LEU A 27 11.310 25.065 -33.959 1.00 30.34 H new ATOM 0 HB2 LEU A 27 11.770 23.609 -31.562 1.00 62.04 H new ATOM 0 HB3 LEU A 27 12.755 22.840 -32.790 1.00 62.04 H new ATOM 0 HG LEU A 27 13.407 25.406 -33.286 1.00 24.24 H new ATOM 0 HD11 LEU A 27 13.682 26.596 -31.146 1.00 54.12 H new ATOM 0 HD12 LEU A 27 11.968 26.304 -31.524 1.00 54.12 H new ATOM 0 HD13 LEU A 27 12.797 25.296 -30.314 1.00 54.12 H new ATOM 0 HD21 LEU A 27 15.416 25.017 -31.910 1.00 31.43 H new ATOM 0 HD22 LEU A 27 14.597 23.655 -31.108 1.00 31.43 H new ATOM 0 HD23 LEU A 27 14.968 23.572 -32.847 1.00 31.43 H new ATOM 473 N GLN A 28 10.165 22.714 -35.318 1.00 54.15 N ATOM 474 CA GLN A 28 10.148 21.781 -36.439 1.00 2.02 C ATOM 475 C GLN A 28 9.683 22.472 -37.716 1.00 45.43 C ATOM 476 O GLN A 28 9.262 21.819 -38.671 1.00 34.14 O ATOM 477 CB GLN A 28 9.236 20.593 -36.127 1.00 43.11 C ATOM 478 CG GLN A 28 9.945 19.452 -35.415 1.00 1.41 C ATOM 479 CD GLN A 28 9.065 18.229 -35.252 1.00 14.21 C ATOM 480 OE1 GLN A 28 8.014 18.118 -35.885 1.00 21.55 O ATOM 481 NE2 GLN A 28 9.489 17.303 -34.400 1.00 62.04 N ATOM 0 H GLN A 28 9.245 23.056 -35.040 1.00 54.15 H new ATOM 0 HA GLN A 28 11.165 21.419 -36.593 1.00 2.02 H new ATOM 0 HB2 GLN A 28 8.406 20.935 -35.509 1.00 43.11 H new ATOM 0 HB3 GLN A 28 8.808 20.220 -37.058 1.00 43.11 H new ATOM 0 HG2 GLN A 28 10.839 19.179 -35.975 1.00 1.41 H new ATOM 0 HG3 GLN A 28 10.275 19.791 -34.433 1.00 1.41 H new ATOM 0 HE21 GLN A 28 10.366 17.436 -33.897 1.00 62.04 H new ATOM 0 HE22 GLN A 28 8.938 16.458 -34.249 1.00 62.04 H new