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= -1.6 X(o=-0.49,f=-0.45) USER MOD Set 1.2: A 25 THR OG1 : rot 44:sc= 1.11 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.701 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -168:sc= 0 (180deg=-0.126) USER MOD Single : A 28 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 0.312 11.384 -16.040 1.00 30.53 N ATOM 212 CA TYR A 12 -0.062 10.755 -17.301 1.00 44.12 C ATOM 213 C TYR A 12 -1.050 11.625 -18.071 1.00 74.14 C ATOM 214 O TYR A 12 -1.128 11.559 -19.298 1.00 74.51 O ATOM 215 CB TYR A 12 -0.670 9.375 -17.047 1.00 61.21 C ATOM 216 CG TYR A 12 -1.087 8.655 -18.310 1.00 24.13 C ATOM 217 CD1 TYR A 12 -0.153 8.319 -19.282 1.00 22.41 C ATOM 218 CD2 TYR A 12 -2.415 8.310 -18.530 1.00 4.21 C ATOM 219 CE1 TYR A 12 -0.529 7.662 -20.437 1.00 74.32 C ATOM 220 CE2 TYR A 12 -2.800 7.652 -19.682 1.00 31.23 C ATOM 221 CZ TYR A 12 -1.854 7.330 -20.632 1.00 50.35 C ATOM 222 OH TYR A 12 -2.233 6.675 -21.781 1.00 60.54 O ATOM 0 HA TYR A 12 0.840 10.641 -17.902 1.00 44.12 H new ATOM 0 HB2 TYR A 12 0.054 8.761 -16.511 1.00 61.21 H new ATOM 0 HB3 TYR A 12 -1.538 9.484 -16.397 1.00 61.21 H new ATOM 0 HD1 TYR A 12 0.885 8.576 -19.132 1.00 22.41 H new ATOM 0 HD2 TYR A 12 -3.159 8.560 -17.788 1.00 4.21 H new ATOM 0 HE1 TYR A 12 0.210 7.410 -21.183 1.00 74.32 H new ATOM 0 HE2 TYR A 12 -3.836 7.391 -19.838 1.00 31.23 H new ATOM 0 HH TYR A 12 -3.200 6.514 -21.762 1.00 60.54 H new ATOM 232 N SER A 13 -1.804 12.441 -17.341 1.00 42.24 N ATOM 233 CA SER A 13 -2.790 13.323 -17.954 1.00 55.10 C ATOM 234 C SER A 13 -2.490 14.783 -17.630 1.00 3.22 C ATOM 235 O SER A 13 -3.388 15.624 -17.609 1.00 73.33 O ATOM 236 CB SER A 13 -4.197 12.961 -17.473 1.00 51.42 C ATOM 237 OG SER A 13 -4.519 11.621 -17.800 1.00 23.51 O ATOM 0 H SER A 13 -1.751 12.509 -16.325 1.00 42.24 H new ATOM 0 HA SER A 13 -2.737 13.191 -19.035 1.00 55.10 H new ATOM 0 HB2 SER A 13 -4.263 13.101 -16.394 1.00 51.42 H new ATOM 0 HB3 SER A 13 -4.924 13.634 -17.927 1.00 51.42 H new ATOM 0 HG SER A 13 -5.422 11.414 -17.480 1.00 23.51 H new ATOM 243 N ALA A 14 -1.218 15.077 -17.377 1.00 34.22 N ATOM 244 CA ALA A 14 -0.797 16.435 -17.055 1.00 74.34 C ATOM 245 C ALA A 14 0.351 16.881 -17.954 1.00 73.25 C ATOM 246 O ALA A 14 0.406 18.034 -18.381 1.00 41.43 O ATOM 247 CB ALA A 14 -0.392 16.529 -15.592 1.00 44.10 C ATOM 0 H ALA A 14 -0.462 14.393 -17.389 1.00 34.22 H new ATOM 0 HA ALA A 14 -1.641 17.102 -17.230 1.00 74.34 H new ATOM 0 HB1 ALA A 14 -0.080 17.549 -15.366 1.00 44.10 H new ATOM 0 HB2 ALA A 14 -1.240 16.261 -14.962 1.00 44.10 H new ATOM 0 HB3 ALA A 14 0.435 15.845 -15.399 1.00 44.10 H new ATOM 253 N PHE A 15 1.266 15.960 -18.238 1.00 41.21 N ATOM 254 CA PHE A 15 2.414 16.260 -19.085 1.00 65.45 C ATOM 255 C PHE A 15 2.066 16.075 -20.559 1.00 73.44 C ATOM 256 O PHE A 15 2.544 16.815 -21.419 1.00 15.30 O ATOM 257 CB PHE A 15 3.597 15.363 -18.713 1.00 43.12 C ATOM 258 CG PHE A 15 4.920 15.885 -19.196 1.00 3.22 C ATOM 259 CD1 PHE A 15 5.295 17.196 -18.948 1.00 53.12 C ATOM 260 CD2 PHE A 15 5.790 15.065 -19.897 1.00 12.15 C ATOM 261 CE1 PHE A 15 6.511 17.679 -19.392 1.00 2.10 C ATOM 262 CE2 PHE A 15 7.008 15.542 -20.342 1.00 50.54 C ATOM 263 CZ PHE A 15 7.369 16.851 -20.089 1.00 4.02 C ATOM 0 H PHE A 15 1.235 15.000 -17.894 1.00 41.21 H new ATOM 0 HA PHE A 15 2.691 17.302 -18.923 1.00 65.45 H new ATOM 0 HB2 PHE A 15 3.633 15.253 -17.629 1.00 43.12 H new ATOM 0 HB3 PHE A 15 3.434 14.369 -19.129 1.00 43.12 H new ATOM 0 HD1 PHE A 15 4.629 17.847 -18.401 1.00 53.12 H new ATOM 0 HD2 PHE A 15 5.513 14.041 -20.098 1.00 12.15 H new ATOM 0 HE1 PHE A 15 6.790 18.703 -19.194 1.00 2.10 H new ATOM 0 HE2 PHE A 15 7.677 14.892 -20.887 1.00 50.54 H new ATOM 0 HZ PHE A 15 8.321 17.226 -20.436 1.00 4.02 H new ATOM 273 N ARG A 16 1.230 15.081 -20.843 1.00 62.14 N ATOM 274 CA ARG A 16 0.818 14.797 -22.213 1.00 25.32 C ATOM 275 C ARG A 16 0.246 16.045 -22.879 1.00 22.34 C ATOM 276 O ARG A 16 0.466 16.284 -24.065 1.00 73.33 O ATOM 277 CB ARG A 16 -0.220 13.673 -22.233 1.00 3.30 C ATOM 278 CG ARG A 16 0.371 12.294 -21.993 1.00 20.41 C ATOM 279 CD ARG A 16 1.068 11.762 -23.235 1.00 42.25 C ATOM 280 NE ARG A 16 2.403 11.251 -22.937 1.00 63.34 N ATOM 281 CZ ARG A 16 3.091 10.468 -23.761 1.00 61.21 C ATOM 282 NH1 ARG A 16 2.573 10.109 -24.927 1.00 75.33 N ATOM 283 NH2 ARG A 16 4.301 10.043 -23.419 1.00 73.30 N ATOM 0 H ARG A 16 0.825 14.459 -20.143 1.00 62.14 H new ATOM 0 HA ARG A 16 1.698 14.480 -22.772 1.00 25.32 H new ATOM 0 HB2 ARG A 16 -0.974 13.873 -21.472 1.00 3.30 H new ATOM 0 HB3 ARG A 16 -0.730 13.678 -23.196 1.00 3.30 H new ATOM 0 HG2 ARG A 16 1.081 12.340 -21.168 1.00 20.41 H new ATOM 0 HG3 ARG A 16 -0.419 11.605 -21.695 1.00 20.41 H new ATOM 0 HD2 ARG A 16 0.466 10.968 -23.676 1.00 42.25 H new ATOM 0 HD3 ARG A 16 1.141 12.556 -23.978 1.00 42.25 H new ATOM 0 HE ARG A 16 2.831 11.509 -22.048 1.00 63.34 H new ATOM 0 HH11 ARG A 16 1.644 10.434 -25.194 1.00 75.33 H new ATOM 0 HH12 ARG A 16 3.104 9.508 -25.557 1.00 75.33 H new ATOM 0 HH21 ARG A 16 4.704 10.317 -22.523 1.00 73.30 H new ATOM 0 HH22 ARG A 16 4.828 9.442 -24.052 1.00 73.30 H new ATOM 297 N GLY A 17 -0.490 16.838 -22.105 1.00 64.52 N ATOM 298 CA GLY A 17 -1.082 18.051 -22.637 1.00 75.52 C ATOM 299 C GLY A 17 -0.042 19.039 -23.125 1.00 62.33 C ATOM 300 O GLY A 17 -0.347 19.934 -23.913 1.00 44.22 O ATOM 0 H GLY A 17 -0.686 16.662 -21.120 1.00 64.52 H new ATOM 0 HA2 GLY A 17 -1.749 17.795 -23.460 1.00 75.52 H new ATOM 0 HA3 GLY A 17 -1.692 18.522 -21.866 1.00 75.52 H new ATOM 304 N VAL A 18 1.191 18.878 -22.655 1.00 62.13 N ATOM 305 CA VAL A 18 2.281 19.763 -23.048 1.00 53.52 C ATOM 306 C VAL A 18 3.108 19.152 -24.173 1.00 72.42 C ATOM 307 O VAL A 18 3.489 19.839 -25.120 1.00 62.21 O ATOM 308 CB VAL A 18 3.206 20.077 -21.858 1.00 1.24 C ATOM 309 CG1 VAL A 18 4.218 21.148 -22.235 1.00 63.15 C ATOM 310 CG2 VAL A 18 2.390 20.507 -20.648 1.00 20.33 C ATOM 0 H VAL A 18 1.460 18.143 -22.001 1.00 62.13 H new ATOM 0 HA VAL A 18 1.825 20.689 -23.399 1.00 53.52 H new ATOM 0 HB VAL A 18 3.752 19.171 -21.597 1.00 1.24 H new ATOM 0 HG11 VAL A 18 4.863 21.356 -21.381 1.00 63.15 H new ATOM 0 HG12 VAL A 18 4.824 20.798 -23.070 1.00 63.15 H new ATOM 0 HG13 VAL A 18 3.693 22.059 -22.524 1.00 63.15 H new ATOM 0 HG21 VAL A 18 3.060 20.725 -19.816 1.00 20.33 H new ATOM 0 HG22 VAL A 18 1.816 21.400 -20.895 1.00 20.33 H new ATOM 0 HG23 VAL A 18 1.709 19.705 -20.365 1.00 20.33 H new ATOM 320 N GLN A 19 3.381 17.856 -24.062 1.00 73.50 N ATOM 321 CA GLN A 19 4.163 17.151 -25.071 1.00 23.14 C ATOM 322 C GLN A 19 3.297 16.777 -26.268 1.00 73.45 C ATOM 323 O GLN A 19 3.181 15.602 -26.621 1.00 53.24 O ATOM 324 CB GLN A 19 4.795 15.894 -24.470 1.00 73.31 C ATOM 325 CG GLN A 19 6.106 15.497 -25.129 1.00 51.22 C ATOM 326 CD GLN A 19 6.662 14.196 -24.586 1.00 20.31 C ATOM 327 OE1 GLN A 19 6.973 14.087 -23.399 1.00 51.34 O ATOM 328 NE2 GLN A 19 6.790 13.199 -25.453 1.00 63.44 N ATOM 0 H GLN A 19 3.072 17.273 -23.284 1.00 73.50 H new ATOM 0 HA GLN A 19 4.954 17.818 -25.413 1.00 23.14 H new ATOM 0 HB2 GLN A 19 4.968 16.057 -23.406 1.00 73.31 H new ATOM 0 HB3 GLN A 19 4.090 15.067 -24.555 1.00 73.31 H new ATOM 0 HG2 GLN A 19 5.953 15.402 -26.204 1.00 51.22 H new ATOM 0 HG3 GLN A 19 6.838 16.291 -24.980 1.00 51.22 H new ATOM 0 HE21 GLN A 19 6.520 13.333 -26.427 1.00 63.44 H new ATOM 0 HE22 GLN A 19 7.158 12.299 -25.145 1.00 63.44 H new ATOM 337 N LEU A 20 2.689 17.781 -26.890 1.00 5.41 N ATOM 338 CA LEU A 20 1.832 17.558 -28.049 1.00 43.01 C ATOM 339 C LEU A 20 1.354 18.882 -28.636 1.00 12.22 C ATOM 340 O LEU A 20 1.226 19.025 -29.852 1.00 44.43 O ATOM 341 CB LEU A 20 0.630 16.695 -27.660 1.00 44.35 C ATOM 342 CG LEU A 20 -0.409 16.460 -28.757 1.00 31.32 C ATOM 343 CD1 LEU A 20 -0.022 15.263 -29.611 1.00 63.15 C ATOM 344 CD2 LEU A 20 -1.789 16.259 -28.149 1.00 35.53 C ATOM 0 H LEU A 20 2.774 18.758 -26.611 1.00 5.41 H new ATOM 0 HA LEU A 20 2.416 17.036 -28.807 1.00 43.01 H new ATOM 0 HB2 LEU A 20 0.998 15.726 -27.322 1.00 44.35 H new ATOM 0 HB3 LEU A 20 0.133 17.162 -26.810 1.00 44.35 H new ATOM 0 HG LEU A 20 -0.440 17.342 -29.397 1.00 31.32 H new ATOM 0 HD11 LEU A 20 -0.773 15.111 -30.386 1.00 63.15 H new ATOM 0 HD12 LEU A 20 0.947 15.445 -30.075 1.00 63.15 H new ATOM 0 HD13 LEU A 20 0.038 14.373 -28.984 1.00 63.15 H new ATOM 0 HD21 LEU A 20 -2.516 16.093 -28.944 1.00 35.53 H new ATOM 0 HD22 LEU A 20 -1.772 15.394 -27.486 1.00 35.53 H new ATOM 0 HD23 LEU A 20 -2.069 17.146 -27.581 1.00 35.53 H new ATOM 356 N THR A 21 1.092 19.850 -27.763 1.00 13.21 N ATOM 357 CA THR A 21 0.629 21.163 -28.194 1.00 14.11 C ATOM 358 C THR A 21 1.800 22.111 -28.425 1.00 20.20 C ATOM 359 O THR A 21 1.679 23.097 -29.153 1.00 22.35 O ATOM 360 CB THR A 21 -0.327 21.789 -27.160 1.00 70.24 C ATOM 361 OG1 THR A 21 -1.156 20.774 -26.583 1.00 14.41 O ATOM 362 CG2 THR A 21 -1.198 22.856 -27.805 1.00 42.45 C ATOM 0 H THR A 21 1.193 19.749 -26.753 1.00 13.21 H new ATOM 0 HA THR A 21 0.093 21.017 -29.132 1.00 14.11 H new ATOM 0 HB THR A 21 0.273 22.256 -26.379 1.00 70.24 H new ATOM 0 HG1 THR A 21 -0.830 20.557 -25.685 1.00 14.41 H new ATOM 0 HG21 THR A 21 -1.864 23.283 -27.056 1.00 42.45 H new ATOM 0 HG22 THR A 21 -0.565 23.641 -28.218 1.00 42.45 H new ATOM 0 HG23 THR A 21 -1.790 22.409 -28.604 1.00 42.45 H new ATOM 370 N TYR A 22 2.933 21.806 -27.802 1.00 61.14 N ATOM 371 CA TYR A 22 4.127 22.632 -27.939 1.00 54.22 C ATOM 372 C TYR A 22 5.307 21.806 -28.441 1.00 72.20 C ATOM 373 O TYR A 22 6.452 22.255 -28.407 1.00 54.53 O ATOM 374 CB TYR A 22 4.478 23.283 -26.600 1.00 50.14 C ATOM 375 CG TYR A 22 4.857 24.742 -26.717 1.00 43.15 C ATOM 376 CD1 TYR A 22 4.008 25.654 -27.332 1.00 74.32 C ATOM 377 CD2 TYR A 22 6.065 25.209 -26.215 1.00 23.15 C ATOM 378 CE1 TYR A 22 4.350 26.988 -27.442 1.00 61.42 C ATOM 379 CE2 TYR A 22 6.415 26.541 -26.319 1.00 4.13 C ATOM 380 CZ TYR A 22 5.555 27.426 -26.933 1.00 53.45 C ATOM 381 OH TYR A 22 5.900 28.754 -27.041 1.00 4.15 O ATOM 0 H TYR A 22 3.050 20.993 -27.197 1.00 61.14 H new ATOM 0 HA TYR A 22 3.916 23.412 -28.671 1.00 54.22 H new ATOM 0 HB2 TYR A 22 3.626 23.190 -25.926 1.00 50.14 H new ATOM 0 HB3 TYR A 22 5.305 22.737 -26.146 1.00 50.14 H new ATOM 0 HD1 TYR A 22 3.064 25.314 -27.731 1.00 74.32 H new ATOM 0 HD2 TYR A 22 6.742 24.518 -25.735 1.00 23.15 H new ATOM 0 HE1 TYR A 22 3.678 27.683 -27.923 1.00 61.42 H new ATOM 0 HE2 TYR A 22 7.358 26.887 -25.921 1.00 4.13 H new ATOM 0 HH TYR A 22 6.779 28.898 -26.632 1.00 4.15 H new ATOM 391 N GLU A 23 5.017 20.595 -28.907 1.00 23.33 N ATOM 392 CA GLU A 23 6.054 19.705 -29.416 1.00 23.24 C ATOM 393 C GLU A 23 5.875 19.459 -30.911 1.00 35.11 C ATOM 394 O GLU A 23 6.834 19.158 -31.622 1.00 0.02 O ATOM 395 CB GLU A 23 6.030 18.373 -28.662 1.00 52.31 C ATOM 396 CG GLU A 23 6.726 18.425 -27.312 1.00 74.13 C ATOM 397 CD GLU A 23 8.237 18.418 -27.434 1.00 50.24 C ATOM 398 OE1 GLU A 23 8.822 19.505 -27.623 1.00 25.23 O ATOM 399 OE2 GLU A 23 8.834 17.325 -27.341 1.00 41.23 O ATOM 0 H GLU A 23 4.074 20.208 -28.943 1.00 23.33 H new ATOM 0 HA GLU A 23 7.019 20.186 -29.258 1.00 23.24 H new ATOM 0 HB2 GLU A 23 4.994 18.067 -28.516 1.00 52.31 H new ATOM 0 HB3 GLU A 23 6.505 17.608 -29.277 1.00 52.31 H new ATOM 0 HG2 GLU A 23 6.412 19.323 -26.780 1.00 74.13 H new ATOM 0 HG3 GLU A 23 6.410 17.572 -26.711 1.00 74.13 H new ATOM 406 N HIS A 24 4.638 19.589 -31.382 1.00 21.45 N ATOM 407 CA HIS A 24 4.331 19.381 -32.792 1.00 64.33 C ATOM 408 C HIS A 24 5.256 20.211 -33.677 1.00 53.34 C ATOM 409 O HIS A 24 5.697 19.756 -34.733 1.00 25.31 O ATOM 410 CB HIS A 24 2.873 19.741 -33.077 1.00 42.44 C ATOM 411 CG HIS A 24 2.541 21.172 -32.782 1.00 63.24 C ATOM 412 ND1 HIS A 24 2.088 22.053 -33.742 1.00 22.43 N ATOM 413 CD2 HIS A 24 2.597 21.873 -31.626 1.00 42.31 C ATOM 414 CE1 HIS A 24 1.881 23.234 -33.189 1.00 5.43 C ATOM 415 NE2 HIS A 24 2.182 23.152 -31.905 1.00 44.23 N ATOM 0 H HIS A 24 3.833 19.837 -30.807 1.00 21.45 H new ATOM 0 HA HIS A 24 4.488 18.327 -33.021 1.00 64.33 H new ATOM 0 HB2 HIS A 24 2.654 19.534 -34.125 1.00 42.44 H new ATOM 0 HB3 HIS A 24 2.225 19.096 -32.483 1.00 42.44 H new ATOM 0 HD2 HIS A 24 2.910 21.497 -30.663 1.00 42.31 H new ATOM 0 HE1 HIS A 24 1.526 24.117 -33.699 1.00 5.43 H new ATOM 0 HE2 HIS A 24 2.117 23.915 -31.231 1.00 44.23 H new ATOM 423 N THR A 25 5.544 21.434 -33.241 1.00 63.41 N ATOM 424 CA THR A 25 6.414 22.328 -33.994 1.00 51.41 C ATOM 425 C THR A 25 7.157 23.283 -33.066 1.00 74.12 C ATOM 426 O THR A 25 6.680 24.381 -32.779 1.00 70.41 O ATOM 427 CB THR A 25 5.617 23.149 -35.026 1.00 4.32 C ATOM 428 OG1 THR A 25 4.671 23.991 -34.357 1.00 61.42 O ATOM 429 CG2 THR A 25 4.891 22.235 -36.000 1.00 72.34 C ATOM 0 H THR A 25 5.187 21.827 -32.370 1.00 63.41 H new ATOM 0 HA THR A 25 7.135 21.701 -34.518 1.00 51.41 H new ATOM 0 HB THR A 25 6.319 23.766 -35.587 1.00 4.32 H new ATOM 0 HG1 THR A 25 5.098 24.412 -33.582 1.00 61.42 H new ATOM 0 HG21 THR A 25 4.335 22.837 -36.719 1.00 72.34 H new ATOM 0 HG22 THR A 25 5.617 21.617 -36.529 1.00 72.34 H new ATOM 0 HG23 THR A 25 4.200 21.595 -35.452 1.00 72.34 H new ATOM 437 N MET A 26 8.327 22.858 -32.601 1.00 35.33 N ATOM 438 CA MET A 26 9.136 23.677 -31.706 1.00 50.01 C ATOM 439 C MET A 26 10.623 23.449 -31.956 1.00 62.35 C ATOM 440 O MET A 26 11.300 24.290 -32.550 1.00 14.13 O ATOM 441 CB MET A 26 8.798 23.363 -30.247 1.00 44.32 C ATOM 442 CG MET A 26 8.024 24.471 -29.551 1.00 71.50 C ATOM 443 SD MET A 26 8.967 26.002 -29.421 1.00 30.22 S ATOM 444 CE MET A 26 10.143 25.567 -28.142 1.00 1.43 C ATOM 0 H MET A 26 8.736 21.952 -32.829 1.00 35.33 H new ATOM 0 HA MET A 26 8.908 24.724 -31.907 1.00 50.01 H new ATOM 0 HB2 MET A 26 8.215 22.443 -30.208 1.00 44.32 H new ATOM 0 HB3 MET A 26 9.722 23.178 -29.700 1.00 44.32 H new ATOM 0 HG2 MET A 26 7.101 24.663 -30.098 1.00 71.50 H new ATOM 0 HG3 MET A 26 7.740 24.138 -28.553 1.00 71.50 H new ATOM 0 HE1 MET A 26 10.655 26.466 -27.797 1.00 1.43 H new ATOM 0 HE2 MET A 26 9.617 25.105 -27.306 1.00 1.43 H new ATOM 0 HE3 MET A 26 10.874 24.865 -28.543 1.00 1.43 H new ATOM 454 N LEU A 27 11.127 22.307 -31.501 1.00 73.10 N ATOM 455 CA LEU A 27 12.535 21.968 -31.676 1.00 11.14 C ATOM 456 C LEU A 27 12.710 20.911 -32.761 1.00 41.12 C ATOM 457 O LEU A 27 13.695 20.173 -32.768 1.00 34.31 O ATOM 458 CB LEU A 27 13.126 21.465 -30.358 1.00 31.34 C ATOM 459 CG LEU A 27 14.549 21.925 -30.041 1.00 1.43 C ATOM 460 CD1 LEU A 27 14.551 23.375 -29.582 1.00 41.54 C ATOM 461 CD2 LEU A 27 15.177 21.029 -28.983 1.00 52.03 C ATOM 0 H LEU A 27 10.581 21.600 -31.008 1.00 73.10 H new ATOM 0 HA LEU A 27 13.065 22.869 -31.984 1.00 11.14 H new ATOM 0 HB2 LEU A 27 12.473 21.784 -29.545 1.00 31.34 H new ATOM 0 HB3 LEU A 27 13.112 20.375 -30.369 1.00 31.34 H new ATOM 0 HG LEU A 27 15.145 21.852 -30.951 1.00 1.43 H new ATOM 0 HD11 LEU A 27 15.572 23.685 -29.361 1.00 41.54 H new ATOM 0 HD12 LEU A 27 14.143 24.007 -30.371 1.00 41.54 H new ATOM 0 HD13 LEU A 27 13.940 23.474 -28.685 1.00 41.54 H new ATOM 0 HD21 LEU A 27 16.190 21.372 -28.770 1.00 52.03 H new ATOM 0 HD22 LEU A 27 14.581 21.070 -28.071 1.00 52.03 H new ATOM 0 HD23 LEU A 27 15.211 20.003 -29.349 1.00 52.03 H new ATOM 473 N GLN A 28 11.750 20.847 -33.678 1.00 32.22 N ATOM 474 CA GLN A 28 11.799 19.881 -34.769 1.00 45.11 C ATOM 475 C GLN A 28 11.954 20.586 -36.113 1.00 22.41 C ATOM 476 O GLN A 28 11.671 20.010 -37.164 1.00 42.40 O ATOM 477 CB GLN A 28 10.535 19.020 -34.774 1.00 64.20 C ATOM 478 CG GLN A 28 10.738 17.639 -34.171 1.00 73.13 C ATOM 479 CD GLN A 28 11.230 16.626 -35.186 1.00 23.22 C ATOM 480 OE1 GLN A 28 12.233 15.946 -34.965 1.00 33.33 O ATOM 481 NE2 GLN A 28 10.526 16.520 -36.307 1.00 23.43 N ATOM 0 H GLN A 28 10.929 21.452 -33.687 1.00 32.22 H new ATOM 0 HA GLN A 28 12.666 19.239 -34.614 1.00 45.11 H new ATOM 0 HB2 GLN A 28 9.751 19.537 -34.221 1.00 64.20 H new ATOM 0 HB3 GLN A 28 10.183 18.911 -35.800 1.00 64.20 H new ATOM 0 HG2 GLN A 28 11.455 17.706 -33.353 1.00 73.13 H new ATOM 0 HG3 GLN A 28 9.798 17.292 -33.743 1.00 73.13 H new ATOM 0 HE21 GLN A 28 9.701 17.103 -36.448 1.00 23.43 H new ATOM 0 HE22 GLN A 28 10.810 15.855 -37.027 1.00 23.43 H new