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= -1.17 X(o=-0.082,f=0.076) USER MOD Set 1.2: A 25 THR OG1 : rot 56:sc= 1.09 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 K(o=0,f=-0.52) USER MOD Single : A 21 THR OG1 : rot -99:sc= 0.161 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -162:sc= -0.0483 (180deg=-0.406) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 0.989 10.158 -16.518 1.00 40.54 N ATOM 212 CA TYR A 12 0.189 9.746 -17.665 1.00 54.12 C ATOM 213 C TYR A 12 -0.289 10.957 -18.460 1.00 52.51 C ATOM 214 O TYR A 12 -0.507 10.875 -19.669 1.00 23.52 O ATOM 215 CB TYR A 12 -1.012 8.918 -17.204 1.00 54.54 C ATOM 216 CG TYR A 12 -1.878 8.423 -18.341 1.00 20.33 C ATOM 217 CD1 TYR A 12 -1.379 7.531 -19.282 1.00 63.20 C ATOM 218 CD2 TYR A 12 -3.194 8.847 -18.474 1.00 33.43 C ATOM 219 CE1 TYR A 12 -2.166 7.076 -20.322 1.00 65.43 C ATOM 220 CE2 TYR A 12 -3.989 8.396 -19.510 1.00 22.52 C ATOM 221 CZ TYR A 12 -3.470 7.510 -20.432 1.00 1.44 C ATOM 222 OH TYR A 12 -4.258 7.060 -21.466 1.00 63.20 O ATOM 0 HA TYR A 12 0.817 9.134 -18.313 1.00 54.12 H new ATOM 0 HB2 TYR A 12 -0.654 8.062 -16.631 1.00 54.54 H new ATOM 0 HB3 TYR A 12 -1.621 9.521 -16.530 1.00 54.54 H new ATOM 0 HD1 TYR A 12 -0.358 7.188 -19.199 1.00 63.20 H new ATOM 0 HD2 TYR A 12 -3.603 9.541 -17.755 1.00 33.43 H new ATOM 0 HE1 TYR A 12 -1.762 6.384 -21.046 1.00 65.43 H new ATOM 0 HE2 TYR A 12 -5.011 8.735 -19.598 1.00 22.52 H new ATOM 0 HH TYR A 12 -5.149 7.462 -21.397 1.00 63.20 H new ATOM 232 N SER A 13 -0.450 12.083 -17.771 1.00 62.04 N ATOM 233 CA SER A 13 -0.905 13.312 -18.411 1.00 3.02 C ATOM 234 C SER A 13 0.064 14.458 -18.136 1.00 64.05 C ATOM 235 O SER A 13 -0.321 15.626 -18.142 1.00 55.51 O ATOM 236 CB SER A 13 -2.304 13.682 -17.915 1.00 3.43 C ATOM 237 OG SER A 13 -2.956 12.561 -17.345 1.00 32.11 O ATOM 0 H SER A 13 -0.272 12.169 -16.770 1.00 62.04 H new ATOM 0 HA SER A 13 -0.942 13.141 -19.487 1.00 3.02 H new ATOM 0 HB2 SER A 13 -2.232 14.480 -17.175 1.00 3.43 H new ATOM 0 HB3 SER A 13 -2.897 14.069 -18.744 1.00 3.43 H new ATOM 0 HG SER A 13 -3.847 12.824 -17.034 1.00 32.11 H new ATOM 243 N ALA A 14 1.325 14.114 -17.897 1.00 24.55 N ATOM 244 CA ALA A 14 2.351 15.112 -17.622 1.00 0.11 C ATOM 245 C ALA A 14 3.652 14.775 -18.342 1.00 41.23 C ATOM 246 O ALA A 14 4.733 15.181 -17.915 1.00 41.32 O ATOM 247 CB ALA A 14 2.589 15.226 -16.123 1.00 63.35 C ATOM 0 H ALA A 14 1.661 13.151 -17.888 1.00 24.55 H new ATOM 0 HA ALA A 14 1.998 16.073 -17.997 1.00 0.11 H new ATOM 0 HB1 ALA A 14 3.358 15.975 -15.933 1.00 63.35 H new ATOM 0 HB2 ALA A 14 1.664 15.522 -15.629 1.00 63.35 H new ATOM 0 HB3 ALA A 14 2.916 14.263 -15.732 1.00 63.35 H new ATOM 253 N PHE A 15 3.541 14.030 -19.437 1.00 21.22 N ATOM 254 CA PHE A 15 4.710 13.637 -20.216 1.00 34.32 C ATOM 255 C PHE A 15 4.340 13.422 -21.681 1.00 13.34 C ATOM 256 O PHE A 15 4.907 14.051 -22.574 1.00 2.53 O ATOM 257 CB PHE A 15 5.326 12.359 -19.641 1.00 54.34 C ATOM 258 CG PHE A 15 6.799 12.234 -19.904 1.00 22.12 C ATOM 259 CD1 PHE A 15 7.670 13.249 -19.542 1.00 14.24 C ATOM 260 CD2 PHE A 15 7.314 11.101 -20.513 1.00 72.12 C ATOM 261 CE1 PHE A 15 9.026 13.137 -19.781 1.00 63.12 C ATOM 262 CE2 PHE A 15 8.669 10.983 -20.755 1.00 24.21 C ATOM 263 CZ PHE A 15 9.527 12.003 -20.390 1.00 34.53 C ATOM 0 H PHE A 15 2.654 13.686 -19.805 1.00 21.22 H new ATOM 0 HA PHE A 15 5.442 14.443 -20.159 1.00 34.32 H new ATOM 0 HB2 PHE A 15 5.154 12.334 -18.565 1.00 54.34 H new ATOM 0 HB3 PHE A 15 4.814 11.495 -20.066 1.00 54.34 H new ATOM 0 HD1 PHE A 15 7.284 14.139 -19.067 1.00 14.24 H new ATOM 0 HD2 PHE A 15 6.649 10.301 -20.802 1.00 72.12 H new ATOM 0 HE1 PHE A 15 9.694 13.935 -19.492 1.00 63.12 H new ATOM 0 HE2 PHE A 15 9.058 10.094 -21.229 1.00 24.21 H new ATOM 0 HZ PHE A 15 10.586 11.914 -20.580 1.00 34.53 H new ATOM 273 N ARG A 16 3.385 12.529 -21.919 1.00 12.21 N ATOM 274 CA ARG A 16 2.940 12.230 -23.275 1.00 32.34 C ATOM 275 C ARG A 16 1.937 13.272 -23.760 1.00 51.13 C ATOM 276 O ARG A 16 1.894 13.602 -24.945 1.00 12.44 O ATOM 277 CB ARG A 16 2.311 10.836 -23.332 1.00 3.23 C ATOM 278 CG ARG A 16 0.964 10.746 -22.633 1.00 44.41 C ATOM 279 CD ARG A 16 -0.185 10.889 -23.618 1.00 41.35 C ATOM 280 NE ARG A 16 -1.366 11.483 -22.999 1.00 14.41 N ATOM 281 CZ ARG A 16 -2.505 11.701 -23.647 1.00 52.32 C ATOM 282 NH1 ARG A 16 -2.616 11.375 -24.928 1.00 2.35 N ATOM 283 NH2 ARG A 16 -3.536 12.246 -23.014 1.00 55.14 N ATOM 0 H ARG A 16 2.905 12.000 -21.191 1.00 12.21 H new ATOM 0 HA ARG A 16 3.811 12.256 -23.930 1.00 32.34 H new ATOM 0 HB2 ARG A 16 2.190 10.544 -24.375 1.00 3.23 H new ATOM 0 HB3 ARG A 16 2.995 10.119 -22.878 1.00 3.23 H new ATOM 0 HG2 ARG A 16 0.884 9.790 -22.116 1.00 44.41 H new ATOM 0 HG3 ARG A 16 0.894 11.526 -21.874 1.00 44.41 H new ATOM 0 HD2 ARG A 16 0.133 11.506 -24.458 1.00 41.35 H new ATOM 0 HD3 ARG A 16 -0.441 9.909 -24.021 1.00 41.35 H new ATOM 0 HE ARG A 16 -1.314 11.745 -22.015 1.00 14.41 H new ATOM 0 HH11 ARG A 16 -1.826 10.956 -25.418 1.00 2.35 H new ATOM 0 HH12 ARG A 16 -3.492 11.543 -25.423 1.00 2.35 H new ATOM 0 HH21 ARG A 16 -3.454 12.498 -22.029 1.00 55.14 H new ATOM 0 HH22 ARG A 16 -4.410 12.413 -23.512 1.00 55.14 H new ATOM 297 N GLY A 17 1.131 13.786 -22.836 1.00 51.42 N ATOM 298 CA GLY A 17 0.139 14.785 -23.190 1.00 1.04 C ATOM 299 C GLY A 17 0.751 16.151 -23.427 1.00 41.32 C ATOM 300 O GLY A 17 0.147 17.006 -24.075 1.00 12.21 O ATOM 0 H GLY A 17 1.147 13.529 -21.849 1.00 51.42 H new ATOM 0 HA2 GLY A 17 -0.389 14.466 -24.089 1.00 1.04 H new ATOM 0 HA3 GLY A 17 -0.602 14.855 -22.393 1.00 1.04 H new ATOM 304 N VAL A 18 1.954 16.359 -22.901 1.00 12.14 N ATOM 305 CA VAL A 18 2.648 17.632 -23.058 1.00 71.52 C ATOM 306 C VAL A 18 3.662 17.567 -24.195 1.00 1.24 C ATOM 307 O VAL A 18 3.716 18.458 -25.042 1.00 2.12 O ATOM 308 CB VAL A 18 3.372 18.040 -21.761 1.00 54.55 C ATOM 309 CG1 VAL A 18 3.924 19.453 -21.881 1.00 34.15 C ATOM 310 CG2 VAL A 18 2.434 17.924 -20.569 1.00 51.43 C ATOM 0 H VAL A 18 2.468 15.662 -22.362 1.00 12.14 H new ATOM 0 HA VAL A 18 1.890 18.380 -23.292 1.00 71.52 H new ATOM 0 HB VAL A 18 4.209 17.360 -21.602 1.00 54.55 H new ATOM 0 HG11 VAL A 18 4.432 19.725 -20.956 1.00 34.15 H new ATOM 0 HG12 VAL A 18 4.630 19.499 -22.710 1.00 34.15 H new ATOM 0 HG13 VAL A 18 3.105 20.149 -22.063 1.00 34.15 H new ATOM 0 HG21 VAL A 18 2.962 18.216 -19.661 1.00 51.43 H new ATOM 0 HG22 VAL A 18 1.576 18.579 -20.716 1.00 51.43 H new ATOM 0 HG23 VAL A 18 2.092 16.893 -20.474 1.00 51.43 H new ATOM 320 N GLN A 19 4.464 16.507 -24.206 1.00 34.02 N ATOM 321 CA GLN A 19 5.477 16.327 -25.239 1.00 33.32 C ATOM 322 C GLN A 19 4.853 15.799 -26.527 1.00 22.14 C ATOM 323 O GLN A 19 5.211 14.722 -27.006 1.00 51.23 O ATOM 324 CB GLN A 19 6.564 15.367 -24.754 1.00 65.30 C ATOM 325 CG GLN A 19 7.893 15.539 -25.473 1.00 53.11 C ATOM 326 CD GLN A 19 8.861 14.407 -25.190 1.00 53.31 C ATOM 327 OE1 GLN A 19 8.720 13.687 -24.202 1.00 35.34 O ATOM 328 NE2 GLN A 19 9.852 14.245 -26.059 1.00 32.53 N ATOM 0 H GLN A 19 4.432 15.760 -23.512 1.00 34.02 H new ATOM 0 HA GLN A 19 5.926 17.298 -25.446 1.00 33.32 H new ATOM 0 HB2 GLN A 19 6.717 15.515 -23.685 1.00 65.30 H new ATOM 0 HB3 GLN A 19 6.218 14.342 -24.888 1.00 65.30 H new ATOM 0 HG2 GLN A 19 7.715 15.600 -26.547 1.00 53.11 H new ATOM 0 HG3 GLN A 19 8.346 16.483 -25.170 1.00 53.11 H new ATOM 0 HE21 GLN A 19 9.930 14.866 -26.865 1.00 32.53 H new ATOM 0 HE22 GLN A 19 10.535 13.500 -25.921 1.00 32.53 H new ATOM 337 N LEU A 20 3.919 16.563 -27.082 1.00 30.20 N ATOM 338 CA LEU A 20 3.245 16.172 -28.315 1.00 54.11 C ATOM 339 C LEU A 20 2.401 17.320 -28.862 1.00 24.42 C ATOM 340 O LEU A 20 2.534 17.704 -30.024 1.00 70.44 O ATOM 341 CB LEU A 20 2.362 14.947 -28.071 1.00 31.13 C ATOM 342 CG LEU A 20 1.632 14.391 -29.294 1.00 31.22 C ATOM 343 CD1 LEU A 20 2.446 13.282 -29.943 1.00 11.21 C ATOM 344 CD2 LEU A 20 0.251 13.884 -28.906 1.00 33.54 C ATOM 0 H LEU A 20 3.611 17.456 -26.698 1.00 30.20 H new ATOM 0 HA LEU A 20 4.007 15.922 -29.053 1.00 54.11 H new ATOM 0 HB2 LEU A 20 2.982 14.155 -27.652 1.00 31.13 H new ATOM 0 HB3 LEU A 20 1.620 15.204 -27.315 1.00 31.13 H new ATOM 0 HG LEU A 20 1.511 15.197 -30.018 1.00 31.22 H new ATOM 0 HD11 LEU A 20 1.911 12.898 -30.812 1.00 11.21 H new ATOM 0 HD12 LEU A 20 3.412 13.676 -30.257 1.00 11.21 H new ATOM 0 HD13 LEU A 20 2.599 12.476 -29.226 1.00 11.21 H new ATOM 0 HD21 LEU A 20 -0.254 13.492 -29.789 1.00 33.54 H new ATOM 0 HD22 LEU A 20 0.349 13.093 -28.163 1.00 33.54 H new ATOM 0 HD23 LEU A 20 -0.333 14.704 -28.488 1.00 33.54 H new ATOM 356 N THR A 21 1.534 17.866 -28.015 1.00 22.21 N ATOM 357 CA THR A 21 0.670 18.970 -28.412 1.00 41.11 C ATOM 358 C THR A 21 1.445 20.282 -28.470 1.00 22.52 C ATOM 359 O THR A 21 0.910 21.313 -28.878 1.00 63.53 O ATOM 360 CB THR A 21 -0.517 19.131 -27.444 1.00 31.21 C ATOM 361 OG1 THR A 21 -0.038 19.378 -26.117 1.00 64.44 O ATOM 362 CG2 THR A 21 -1.392 17.886 -27.449 1.00 42.20 C ATOM 0 H THR A 21 1.412 17.561 -27.049 1.00 22.21 H new ATOM 0 HA THR A 21 0.290 18.732 -29.405 1.00 41.11 H new ATOM 0 HB THR A 21 -1.116 19.979 -27.777 1.00 31.21 H new ATOM 0 HG1 THR A 21 -0.057 18.545 -25.602 1.00 64.44 H new ATOM 0 HG21 THR A 21 -2.224 18.023 -26.758 1.00 42.20 H new ATOM 0 HG22 THR A 21 -1.779 17.717 -28.454 1.00 42.20 H new ATOM 0 HG23 THR A 21 -0.801 17.024 -27.139 1.00 42.20 H new ATOM 370 N TYR A 22 2.708 20.236 -28.059 1.00 75.41 N ATOM 371 CA TYR A 22 3.556 21.421 -28.063 1.00 0.35 C ATOM 372 C TYR A 22 4.905 21.124 -28.710 1.00 61.01 C ATOM 373 O TYR A 22 5.796 21.972 -28.729 1.00 43.24 O ATOM 374 CB TYR A 22 3.764 21.930 -26.635 1.00 30.51 C ATOM 375 CG TYR A 22 3.894 23.433 -26.540 1.00 73.02 C ATOM 376 CD1 TYR A 22 2.935 24.269 -27.100 1.00 44.03 C ATOM 377 CD2 TYR A 22 4.974 24.018 -25.892 1.00 24.52 C ATOM 378 CE1 TYR A 22 3.050 25.643 -27.017 1.00 11.31 C ATOM 379 CE2 TYR A 22 5.096 25.391 -25.802 1.00 63.43 C ATOM 380 CZ TYR A 22 4.132 26.199 -26.367 1.00 12.24 C ATOM 381 OH TYR A 22 4.250 27.567 -26.281 1.00 4.42 O ATOM 0 H TYR A 22 3.166 19.391 -27.719 1.00 75.41 H new ATOM 0 HA TYR A 22 3.055 22.193 -28.648 1.00 0.35 H new ATOM 0 HB2 TYR A 22 2.926 21.607 -26.018 1.00 30.51 H new ATOM 0 HB3 TYR A 22 4.661 21.469 -26.221 1.00 30.51 H new ATOM 0 HD1 TYR A 22 2.086 23.837 -27.609 1.00 44.03 H new ATOM 0 HD2 TYR A 22 5.732 23.388 -25.450 1.00 24.52 H new ATOM 0 HE1 TYR A 22 2.297 26.279 -27.459 1.00 11.31 H new ATOM 0 HE2 TYR A 22 5.941 25.829 -25.292 1.00 63.43 H new ATOM 0 HH TYR A 22 5.067 27.795 -25.791 1.00 4.42 H new ATOM 391 N GLU A 23 5.046 19.913 -29.240 1.00 32.22 N ATOM 392 CA GLU A 23 6.286 19.503 -29.888 1.00 72.23 C ATOM 393 C GLU A 23 6.181 19.647 -31.404 1.00 13.22 C ATOM 394 O GLU A 23 7.191 19.758 -32.100 1.00 33.53 O ATOM 395 CB GLU A 23 6.623 18.055 -29.525 1.00 51.20 C ATOM 396 CG GLU A 23 5.928 17.029 -30.405 1.00 2.42 C ATOM 397 CD GLU A 23 6.257 15.603 -30.009 1.00 44.01 C ATOM 398 OE1 GLU A 23 7.046 15.419 -29.058 1.00 71.22 O ATOM 399 OE2 GLU A 23 5.727 14.672 -30.650 1.00 23.42 O ATOM 0 H GLU A 23 4.317 19.199 -29.233 1.00 32.22 H new ATOM 0 HA GLU A 23 7.084 20.155 -29.532 1.00 72.23 H new ATOM 0 HB2 GLU A 23 7.701 17.913 -29.598 1.00 51.20 H new ATOM 0 HB3 GLU A 23 6.347 17.876 -28.486 1.00 51.20 H new ATOM 0 HG2 GLU A 23 4.850 17.178 -30.349 1.00 2.42 H new ATOM 0 HG3 GLU A 23 6.218 17.190 -31.443 1.00 2.42 H new ATOM 406 N HIS A 24 4.951 19.645 -31.909 1.00 1.03 N ATOM 407 CA HIS A 24 4.713 19.776 -33.342 1.00 31.32 C ATOM 408 C HIS A 24 5.470 20.972 -33.911 1.00 74.25 C ATOM 409 O HIS A 24 6.061 20.891 -34.989 1.00 34.21 O ATOM 410 CB HIS A 24 3.217 19.924 -33.620 1.00 52.41 C ATOM 411 CG HIS A 24 2.578 21.053 -32.871 1.00 75.12 C ATOM 412 ND1 HIS A 24 2.178 22.226 -33.475 1.00 50.33 N ATOM 413 CD2 HIS A 24 2.267 21.182 -31.560 1.00 4.01 C ATOM 414 CE1 HIS A 24 1.651 23.029 -32.568 1.00 4.02 C ATOM 415 NE2 HIS A 24 1.693 22.419 -31.397 1.00 63.21 N ATOM 0 H HIS A 24 4.104 19.554 -31.347 1.00 1.03 H new ATOM 0 HA HIS A 24 5.078 18.872 -33.831 1.00 31.32 H new ATOM 0 HB2 HIS A 24 3.068 20.077 -34.689 1.00 52.41 H new ATOM 0 HB3 HIS A 24 2.713 18.994 -33.358 1.00 52.41 H new ATOM 0 HD2 HIS A 24 2.438 20.449 -30.786 1.00 4.01 H new ATOM 0 HE1 HIS A 24 1.254 24.016 -32.752 1.00 4.02 H new ATOM 0 HE2 HIS A 24 1.354 22.804 -30.515 1.00 63.21 H new ATOM 423 N THR A 25 5.447 22.083 -33.182 1.00 31.34 N ATOM 424 CA THR A 25 6.129 23.296 -33.615 1.00 33.13 C ATOM 425 C THR A 25 6.583 24.128 -32.421 1.00 33.54 C ATOM 426 O THR A 25 5.842 24.978 -31.927 1.00 64.40 O ATOM 427 CB THR A 25 5.223 24.159 -34.512 1.00 54.45 C ATOM 428 OG1 THR A 25 4.077 24.599 -33.774 1.00 43.30 O ATOM 429 CG2 THR A 25 4.773 23.379 -35.738 1.00 72.51 C ATOM 0 H THR A 25 4.963 22.168 -32.288 1.00 31.34 H new ATOM 0 HA THR A 25 7.001 22.981 -34.187 1.00 33.13 H new ATOM 0 HB THR A 25 5.797 25.025 -34.842 1.00 54.45 H new ATOM 0 HG1 THR A 25 4.369 25.076 -32.970 1.00 43.30 H new ATOM 0 HG21 THR A 25 4.134 24.010 -36.356 1.00 72.51 H new ATOM 0 HG22 THR A 25 5.646 23.071 -36.314 1.00 72.51 H new ATOM 0 HG23 THR A 25 4.216 22.496 -35.423 1.00 72.51 H new ATOM 437 N MET A 26 7.804 23.877 -31.961 1.00 44.12 N ATOM 438 CA MET A 26 8.357 24.605 -30.825 1.00 45.42 C ATOM 439 C MET A 26 9.873 24.733 -30.946 1.00 73.55 C ATOM 440 O MET A 26 10.393 25.805 -31.259 1.00 31.44 O ATOM 441 CB MET A 26 7.996 23.901 -29.516 1.00 2.21 C ATOM 442 CG MET A 26 6.929 24.625 -28.711 1.00 5.23 C ATOM 443 SD MET A 26 7.472 26.247 -28.140 1.00 12.33 S ATOM 444 CE MET A 26 8.728 25.785 -26.950 1.00 22.31 C ATOM 0 H MET A 26 8.429 23.175 -32.357 1.00 44.12 H new ATOM 0 HA MET A 26 7.925 25.606 -30.822 1.00 45.42 H new ATOM 0 HB2 MET A 26 7.649 22.892 -29.739 1.00 2.21 H new ATOM 0 HB3 MET A 26 8.894 23.802 -28.907 1.00 2.21 H new ATOM 0 HG2 MET A 26 6.034 24.740 -29.322 1.00 5.23 H new ATOM 0 HG3 MET A 26 6.652 24.015 -27.851 1.00 5.23 H new ATOM 0 HE1 MET A 26 8.931 26.628 -26.289 1.00 22.31 H new ATOM 0 HE2 MET A 26 8.377 24.938 -26.361 1.00 22.31 H new ATOM 0 HE3 MET A 26 9.642 25.507 -27.475 1.00 22.31 H new ATOM 454 N LEU A 27 10.576 23.633 -30.698 1.00 11.33 N ATOM 455 CA LEU A 27 12.032 23.622 -30.779 1.00 4.01 C ATOM 456 C LEU A 27 12.501 22.934 -32.057 1.00 42.52 C ATOM 457 O LEU A 27 13.609 22.402 -32.116 1.00 3.42 O ATOM 458 CB LEU A 27 12.625 22.915 -29.559 1.00 24.10 C ATOM 459 CG LEU A 27 13.998 23.407 -29.100 1.00 23.15 C ATOM 460 CD1 LEU A 27 13.878 24.186 -27.799 1.00 24.32 C ATOM 461 CD2 LEU A 27 14.957 22.237 -28.936 1.00 60.51 C ATOM 0 H LEU A 27 10.161 22.738 -30.439 1.00 11.33 H new ATOM 0 HA LEU A 27 12.378 24.655 -30.796 1.00 4.01 H new ATOM 0 HB2 LEU A 27 11.927 23.020 -28.728 1.00 24.10 H new ATOM 0 HB3 LEU A 27 12.698 21.850 -29.781 1.00 24.10 H new ATOM 0 HG LEU A 27 14.398 24.074 -29.864 1.00 23.15 H new ATOM 0 HD11 LEU A 27 14.865 24.528 -27.488 1.00 24.32 H new ATOM 0 HD12 LEU A 27 13.226 25.047 -27.949 1.00 24.32 H new ATOM 0 HD13 LEU A 27 13.457 23.542 -27.027 1.00 24.32 H new ATOM 0 HD21 LEU A 27 15.929 22.606 -28.609 1.00 60.51 H new ATOM 0 HD22 LEU A 27 14.563 21.545 -28.192 1.00 60.51 H new ATOM 0 HD23 LEU A 27 15.067 21.721 -29.890 1.00 60.51 H new ATOM 473 N GLN A 28 11.651 22.952 -33.078 1.00 72.15 N ATOM 474 CA GLN A 28 11.979 22.331 -34.356 1.00 44.23 C ATOM 475 C GLN A 28 12.058 23.376 -35.465 1.00 21.23 C ATOM 476 O GLN A 28 11.976 23.048 -36.649 1.00 24.04 O ATOM 477 CB GLN A 28 10.939 21.269 -34.714 1.00 32.53 C ATOM 478 CG GLN A 28 11.254 19.894 -34.147 1.00 32.32 C ATOM 479 CD GLN A 28 11.338 18.825 -35.219 1.00 53.42 C ATOM 480 OE1 GLN A 28 12.353 18.695 -35.904 1.00 53.41 O ATOM 481 NE2 GLN A 28 10.268 18.053 -35.371 1.00 2.03 N ATOM 0 H GLN A 28 10.730 23.390 -33.046 1.00 72.15 H new ATOM 0 HA GLN A 28 12.955 21.855 -34.259 1.00 44.23 H new ATOM 0 HB2 GLN A 28 9.964 21.589 -34.348 1.00 32.53 H new ATOM 0 HB3 GLN A 28 10.864 21.197 -35.799 1.00 32.53 H new ATOM 0 HG2 GLN A 28 12.200 19.936 -33.607 1.00 32.32 H new ATOM 0 HG3 GLN A 28 10.486 19.619 -33.424 1.00 32.32 H new ATOM 0 HE21 GLN A 28 9.448 18.196 -34.781 1.00 2.03 H new ATOM 0 HE22 GLN A 28 10.266 17.317 -36.077 1.00 2.03 H new