USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 137 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00396 K(o=-0.004,f=-0.6) USER MOD Single : A 30 MET CE :methyl -132:sc= 0 (180deg=-0.104) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.781 4.117 2.908 1.00 1.00 N ATOM 229 CA MET A 17 0.821 3.672 1.894 1.00 1.00 C ATOM 230 C MET A 17 1.226 2.344 1.236 1.00 1.00 C ATOM 231 O MET A 17 0.356 1.629 0.743 1.00 1.00 O ATOM 232 CB MET A 17 0.616 4.754 0.820 1.00 1.00 C ATOM 233 CG MET A 17 -0.834 5.254 0.767 1.00 1.00 C ATOM 234 SD MET A 17 -1.361 5.724 -0.901 1.00 1.00 S ATOM 235 CE MET A 17 -2.354 4.259 -1.315 1.00 1.00 C ATOM 0 HA MET A 17 -0.121 3.501 2.415 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.281 5.594 1.022 1.00 1.00 H new ATOM 0 HB3 MET A 17 0.896 4.353 -0.154 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.495 4.474 1.145 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.941 6.112 1.431 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.765 4.370 -2.319 1.00 1.00 H new ATOM 0 HE2 MET A 17 -1.724 3.370 -1.277 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.169 4.158 -0.598 1.00 1.00 H new ATOM 245 N ALA A 18 2.517 1.981 1.278 1.00 1.00 N ATOM 246 CA ALA A 18 3.028 0.694 0.816 1.00 1.00 C ATOM 247 C ALA A 18 2.323 -0.502 1.483 1.00 1.00 C ATOM 248 O ALA A 18 2.098 -1.517 0.824 1.00 1.00 O ATOM 249 CB ALA A 18 4.540 0.653 1.060 1.00 1.00 C ATOM 0 H ALA A 18 3.247 2.593 1.644 1.00 1.00 H new ATOM 0 HA ALA A 18 2.818 0.602 -0.250 1.00 1.00 H new ATOM 0 HB1 ALA A 18 4.938 -0.303 0.720 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.020 1.462 0.509 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.740 0.771 2.125 1.00 1.00 H new ATOM 255 N GLN A 19 1.928 -0.370 2.757 1.00 1.00 N ATOM 256 CA GLN A 19 1.166 -1.381 3.494 1.00 1.00 C ATOM 257 C GLN A 19 -0.244 -1.552 2.898 1.00 1.00 C ATOM 258 O GLN A 19 -0.617 -2.650 2.485 1.00 1.00 O ATOM 259 CB GLN A 19 1.146 -0.995 4.992 1.00 1.00 C ATOM 260 CG GLN A 19 1.893 -1.997 5.886 1.00 1.00 C ATOM 261 CD GLN A 19 0.960 -3.054 6.466 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.390 -3.867 5.759 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.784 -3.074 7.776 1.00 1.00 N ATOM 0 H GLN A 19 2.135 0.460 3.313 1.00 1.00 H new ATOM 0 HA GLN A 19 1.646 -2.355 3.402 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.592 -0.008 5.112 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.112 -0.920 5.327 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.677 -2.485 5.307 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.383 -1.461 6.699 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.262 -2.393 8.365 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.170 -3.771 8.198 1.00 1.00 H new ATOM 272 N TYR A 20 -1.000 -0.453 2.782 1.00 1.00 N ATOM 273 CA TYR A 20 -2.327 -0.424 2.153 1.00 1.00 C ATOM 274 C TYR A 20 -2.302 -0.907 0.692 1.00 1.00 C ATOM 275 O TYR A 20 -3.146 -1.705 0.287 1.00 1.00 O ATOM 276 CB TYR A 20 -2.898 1.001 2.230 1.00 1.00 C ATOM 277 CG TYR A 20 -3.774 1.258 3.440 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.216 1.737 4.642 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.160 1.019 3.353 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.049 1.985 5.751 1.00 1.00 C ATOM 281 CE2 TYR A 20 -5.995 1.261 4.461 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.438 1.746 5.666 1.00 1.00 C ATOM 283 OH TYR A 20 -6.229 1.983 6.748 1.00 1.00 O ATOM 0 H TYR A 20 -0.701 0.458 3.129 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.966 -1.116 2.702 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.071 1.711 2.237 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.478 1.197 1.328 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.153 1.914 4.713 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.584 0.648 2.432 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -3.623 2.360 6.670 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.057 1.077 4.390 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.159 1.770 6.526 1.00 1.00 H new ATOM 293 N ALA A 21 -1.326 -0.457 -0.102 1.00 1.00 N ATOM 294 CA ALA A 21 -1.132 -0.903 -1.480 1.00 1.00 C ATOM 295 C ALA A 21 -0.894 -2.419 -1.567 1.00 1.00 C ATOM 296 O ALA A 21 -1.510 -3.097 -2.395 1.00 1.00 O ATOM 297 CB ALA A 21 0.036 -0.119 -2.086 1.00 1.00 C ATOM 0 H ALA A 21 -0.641 0.236 0.200 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.041 -0.707 -2.049 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.194 -0.440 -3.116 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.193 0.946 -2.069 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.939 -0.305 -1.505 1.00 1.00 H new ATOM 303 N ALA A 22 -0.041 -2.967 -0.686 1.00 1.00 N ATOM 304 CA ALA A 22 0.143 -4.409 -0.572 1.00 1.00 C ATOM 305 C ALA A 22 -1.173 -5.121 -0.231 1.00 1.00 C ATOM 306 O ALA A 22 -1.456 -6.157 -0.831 1.00 1.00 O ATOM 307 CB ALA A 22 1.237 -4.719 0.456 1.00 1.00 C ATOM 0 H ALA A 22 0.532 -2.422 -0.042 1.00 1.00 H new ATOM 0 HA ALA A 22 0.464 -4.793 -1.540 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.367 -5.798 0.534 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.174 -4.262 0.139 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.948 -4.317 1.427 1.00 1.00 H new ATOM 313 N GLU A 23 -1.999 -4.560 0.666 1.00 1.00 N ATOM 314 CA GLU A 23 -3.342 -5.072 0.963 1.00 1.00 C ATOM 315 C GLU A 23 -4.245 -5.085 -0.281 1.00 1.00 C ATOM 316 O GLU A 23 -4.914 -6.089 -0.532 1.00 1.00 O ATOM 317 CB GLU A 23 -3.988 -4.294 2.124 1.00 1.00 C ATOM 318 CG GLU A 23 -5.154 -5.093 2.727 1.00 1.00 C ATOM 319 CD GLU A 23 -5.802 -4.390 3.926 1.00 1.00 C ATOM 320 OE1 GLU A 23 -5.044 -3.935 4.810 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.053 -4.376 3.970 1.00 1.00 O ATOM 0 H GLU A 23 -1.750 -3.733 1.208 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.229 -6.109 1.279 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.242 -4.092 2.893 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.347 -3.329 1.767 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.909 -5.260 1.959 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.793 -6.073 3.038 1.00 1.00 H new ATOM 328 N LEU A 24 -4.211 -4.021 -1.098 1.00 1.00 N ATOM 329 CA LEU A 24 -4.984 -3.905 -2.338 1.00 1.00 C ATOM 330 C LEU A 24 -4.698 -5.061 -3.307 1.00 1.00 C ATOM 331 O LEU A 24 -5.638 -5.683 -3.797 1.00 1.00 O ATOM 332 CB LEU A 24 -4.733 -2.532 -3.003 1.00 1.00 C ATOM 333 CG LEU A 24 -5.988 -1.834 -3.569 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.833 -2.718 -4.491 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.863 -1.272 -2.444 1.00 1.00 C ATOM 0 H LEU A 24 -3.633 -3.202 -0.909 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.040 -3.972 -2.078 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.269 -1.871 -2.270 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.015 -2.665 -3.812 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.607 -1.018 -4.183 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.695 -2.154 -4.846 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.231 -3.035 -5.343 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.175 -3.595 -3.941 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.739 -0.786 -2.873 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.182 -2.084 -1.791 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.291 -0.545 -1.867 1.00 1.00 H new ATOM 347 N ARG A 25 -3.421 -5.407 -3.544 1.00 1.00 N ATOM 348 CA ARG A 25 -3.034 -6.589 -4.345 1.00 1.00 C ATOM 349 C ARG A 25 -3.762 -7.863 -3.892 1.00 1.00 C ATOM 350 O ARG A 25 -4.130 -8.695 -4.722 1.00 1.00 O ATOM 351 CB ARG A 25 -1.498 -6.742 -4.333 1.00 1.00 C ATOM 352 CG ARG A 25 -0.956 -8.108 -4.807 1.00 1.00 C ATOM 353 CD ARG A 25 -0.759 -9.077 -3.629 1.00 1.00 C ATOM 354 NE ARG A 25 -0.122 -10.343 -4.040 1.00 1.00 N ATOM 355 CZ ARG A 25 0.634 -11.131 -3.281 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.913 -10.821 -2.033 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.136 -12.243 -3.770 1.00 1.00 N ATOM 0 H ARG A 25 -2.626 -4.877 -3.187 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.351 -6.431 -5.376 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.069 -5.963 -4.964 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.142 -6.563 -3.319 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.648 -8.545 -5.527 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.007 -7.964 -5.324 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.146 -8.597 -2.866 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.726 -9.291 -3.173 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.277 -10.644 -5.002 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.547 -9.960 -1.627 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.495 -11.442 -1.471 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.947 -12.506 -4.737 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.715 -12.843 -3.182 1.00 1.00 H new ATOM 371 N ARG A 26 -3.970 -8.021 -2.581 1.00 1.00 N ATOM 372 CA ARG A 26 -4.668 -9.171 -1.990 1.00 1.00 C ATOM 373 C ARG A 26 -6.173 -9.024 -2.185 1.00 1.00 C ATOM 374 O ARG A 26 -6.813 -9.942 -2.695 1.00 1.00 O ATOM 375 CB ARG A 26 -4.316 -9.354 -0.501 1.00 1.00 C ATOM 376 CG ARG A 26 -2.889 -8.897 -0.168 1.00 1.00 C ATOM 377 CD ARG A 26 -2.297 -9.515 1.089 1.00 1.00 C ATOM 378 NE ARG A 26 -2.942 -9.013 2.313 1.00 1.00 N ATOM 379 CZ ARG A 26 -2.901 -9.599 3.500 1.00 1.00 C ATOM 380 NH1 ARG A 26 -2.254 -10.727 3.687 1.00 1.00 N ATOM 381 NH2 ARG A 26 -3.515 -9.060 4.524 1.00 1.00 N ATOM 0 H ARG A 26 -3.653 -7.343 -1.888 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.332 -10.071 -2.506 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.024 -8.791 0.107 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.429 -10.404 -0.232 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.241 -9.134 -1.012 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.886 -7.813 -0.058 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.403 -10.599 1.043 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.229 -9.300 1.129 1.00 1.00 H new ATOM 0 HE ARG A 26 -3.465 -8.140 2.241 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.768 -11.171 2.908 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.237 -11.158 4.611 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -4.027 -8.186 4.409 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -3.481 -9.515 5.436 1.00 1.00 H new ATOM 395 N TYR A 27 -6.708 -7.847 -1.842 1.00 1.00 N ATOM 396 CA TYR A 27 -8.101 -7.456 -2.046 1.00 1.00 C ATOM 397 C TYR A 27 -8.543 -7.725 -3.491 1.00 1.00 C ATOM 398 O TYR A 27 -9.626 -8.252 -3.702 1.00 1.00 O ATOM 399 CB TYR A 27 -8.286 -5.977 -1.655 1.00 1.00 C ATOM 400 CG TYR A 27 -9.638 -5.656 -1.044 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.782 -5.557 -1.857 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.753 -5.450 0.345 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.039 -5.261 -1.299 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.009 -5.164 0.914 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.155 -5.071 0.094 1.00 1.00 C ATOM 406 OH TYR A 27 -13.368 -4.802 0.647 1.00 1.00 O ATOM 0 H TYR A 27 -6.157 -7.113 -1.397 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.740 -8.062 -1.404 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.505 -5.700 -0.946 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.145 -5.359 -2.542 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.694 -5.710 -2.922 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -8.877 -5.511 0.974 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.910 -5.180 -1.933 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.096 -5.015 1.980 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.270 -4.701 1.617 1.00 1.00 H new ATOM 416 N ILE A 28 -7.683 -7.444 -4.479 1.00 1.00 N ATOM 417 CA ILE A 28 -7.873 -7.744 -5.903 1.00 1.00 C ATOM 418 C ILE A 28 -8.147 -9.227 -6.147 1.00 1.00 C ATOM 419 O ILE A 28 -9.198 -9.562 -6.694 1.00 1.00 O ATOM 420 CB ILE A 28 -6.678 -7.214 -6.731 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.854 -5.692 -6.908 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.470 -7.948 -8.075 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.587 -4.988 -7.409 1.00 1.00 C ATOM 0 H ILE A 28 -6.793 -6.979 -4.297 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.766 -7.220 -6.244 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.759 -7.421 -6.182 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.666 -5.507 -7.611 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.151 -5.255 -5.955 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.614 -7.518 -8.596 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.287 -9.006 -7.887 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.362 -7.838 -8.692 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.780 -3.920 -7.511 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.778 -5.143 -6.695 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.301 -5.399 -8.377 1.00 1.00 H new ATOM 435 N ASN A 29 -7.221 -10.112 -5.761 1.00 1.00 N ATOM 436 CA ASN A 29 -7.414 -11.555 -5.913 1.00 1.00 C ATOM 437 C ASN A 29 -8.650 -12.041 -5.126 1.00 1.00 C ATOM 438 O ASN A 29 -9.316 -12.984 -5.542 1.00 1.00 O ATOM 439 CB ASN A 29 -6.117 -12.270 -5.497 1.00 1.00 C ATOM 440 CG ASN A 29 -6.065 -13.725 -5.956 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.474 -14.068 -7.052 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.498 -14.607 -5.156 1.00 1.00 N ATOM 0 H ASN A 29 -6.329 -9.851 -5.340 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.620 -11.798 -6.955 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.264 -11.733 -5.911 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.020 -12.233 -4.412 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.401 -15.578 -5.454 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.156 -14.318 -4.239 1.00 1.00 H new ATOM 449 N MET A 30 -9.005 -11.344 -4.038 1.00 1.00 N ATOM 450 CA MET A 30 -10.194 -11.595 -3.217 1.00 1.00 C ATOM 451 C MET A 30 -11.503 -11.000 -3.780 1.00 1.00 C ATOM 452 O MET A 30 -12.584 -11.357 -3.307 1.00 1.00 O ATOM 453 CB MET A 30 -9.939 -11.036 -1.808 1.00 1.00 C ATOM 454 CG MET A 30 -10.627 -11.880 -0.733 1.00 1.00 C ATOM 455 SD MET A 30 -9.692 -13.360 -0.253 1.00 1.00 S ATOM 456 CE MET A 30 -8.395 -12.592 0.759 1.00 1.00 C ATOM 0 H MET A 30 -8.450 -10.561 -3.694 1.00 1.00 H new ATOM 0 HA MET A 30 -10.345 -12.674 -3.208 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.866 -11.006 -1.617 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.301 -10.009 -1.752 1.00 1.00 H new ATOM 0 HG2 MET A 30 -10.791 -11.263 0.150 1.00 1.00 H new ATOM 0 HG3 MET A 30 -11.609 -12.184 -1.096 1.00 1.00 H new ATOM 0 HE1 MET A 30 -7.422 -12.981 0.460 1.00 1.00 H new ATOM 0 HE2 MET A 30 -8.414 -11.512 0.616 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.570 -12.822 1.810 1.00 1.00 H new ATOM 466 N LEU A 31 -11.427 -10.115 -4.783 1.00 1.00 N ATOM 467 CA LEU A 31 -12.570 -9.472 -5.449 1.00 1.00 C ATOM 468 C LEU A 31 -12.693 -9.923 -6.913 1.00 1.00 C ATOM 469 O LEU A 31 -13.627 -9.529 -7.608 1.00 1.00 O ATOM 470 CB LEU A 31 -12.525 -7.936 -5.235 1.00 1.00 C ATOM 471 CG LEU A 31 -11.727 -7.101 -6.264 1.00 1.00 C ATOM 472 CD1 LEU A 31 -12.596 -6.602 -7.428 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.081 -5.858 -5.643 1.00 1.00 C ATOM 0 H LEU A 31 -10.532 -9.815 -5.169 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.499 -9.804 -4.986 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -13.550 -7.567 -5.223 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -12.106 -7.745 -4.247 1.00 1.00 H new ATOM 0 HG LEU A 31 -10.964 -7.790 -6.625 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -11.982 -6.022 -8.118 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.025 -7.455 -7.953 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -13.398 -5.974 -7.040 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -10.534 -5.310 -6.410 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -11.856 -5.217 -5.222 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.393 -6.161 -4.854 1.00 1.00 H new ATOM 485 N THR A 32 -11.767 -10.786 -7.365 1.00 1.00 N ATOM 486 CA THR A 32 -11.636 -11.283 -8.740 1.00 1.00 C ATOM 487 C THR A 32 -11.295 -10.148 -9.719 1.00 1.00 C ATOM 488 O THR A 32 -11.667 -10.233 -10.882 1.00 1.00 O ATOM 489 CB THR A 32 -12.880 -12.126 -9.121 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.056 -13.110 -8.126 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.801 -12.894 -10.445 1.00 1.00 C ATOM 0 H THR A 32 -11.054 -11.174 -6.747 1.00 1.00 H new ATOM 0 HA THR A 32 -10.785 -11.960 -8.809 1.00 1.00 H new ATOM 0 HB THR A 32 -13.688 -11.401 -9.218 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.839 -13.658 -8.342 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.728 -13.445 -10.602 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.653 -12.191 -11.265 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.965 -13.593 -10.411 1.00 1.00 H new