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 K(o=0,f=-0.89) USER MOD Single : A 30 MET CE :methyl 171:sc= 0 (180deg=-0.118) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.315 4.205 2.811 1.00 1.00 N ATOM 229 CA MET A 17 0.570 3.644 1.685 1.00 1.00 C ATOM 230 C MET A 17 1.194 2.347 1.166 1.00 1.00 C ATOM 231 O MET A 17 0.463 1.516 0.637 1.00 1.00 O ATOM 232 CB MET A 17 0.453 4.694 0.563 1.00 1.00 C ATOM 233 CG MET A 17 -1.004 4.982 0.182 1.00 1.00 C ATOM 234 SD MET A 17 -1.623 4.008 -1.215 1.00 1.00 S ATOM 235 CE MET A 17 -2.346 5.356 -2.192 1.00 1.00 C ATOM 0 HA MET A 17 -0.429 3.386 2.038 1.00 1.00 H new ATOM 0 HB2 MET A 17 0.932 5.619 0.884 1.00 1.00 H new ATOM 0 HB3 MET A 17 0.993 4.344 -0.316 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.637 4.793 1.049 1.00 1.00 H new ATOM 0 HG3 MET A 17 -1.101 6.041 -0.059 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.783 4.950 -3.104 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.121 5.853 -1.608 1.00 1.00 H new ATOM 0 HE3 MET A 17 -1.569 6.075 -2.451 1.00 1.00 H new ATOM 245 N ALA A 18 2.500 2.124 1.386 1.00 1.00 N ATOM 246 CA ALA A 18 3.185 0.879 1.035 1.00 1.00 C ATOM 247 C ALA A 18 2.488 -0.361 1.618 1.00 1.00 C ATOM 248 O ALA A 18 2.487 -1.415 0.986 1.00 1.00 O ATOM 249 CB ALA A 18 4.644 0.944 1.510 1.00 1.00 C ATOM 0 H ALA A 18 3.113 2.815 1.818 1.00 1.00 H new ATOM 0 HA ALA A 18 3.152 0.778 -0.050 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.153 0.017 1.248 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.147 1.783 1.028 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.669 1.079 2.591 1.00 1.00 H new ATOM 255 N GLN A 19 1.864 -0.222 2.796 1.00 1.00 N ATOM 256 CA GLN A 19 1.116 -1.275 3.477 1.00 1.00 C ATOM 257 C GLN A 19 -0.242 -1.517 2.803 1.00 1.00 C ATOM 258 O GLN A 19 -0.471 -2.585 2.237 1.00 1.00 O ATOM 259 CB GLN A 19 1.000 -0.903 4.970 1.00 1.00 C ATOM 260 CG GLN A 19 1.503 -2.021 5.893 1.00 1.00 C ATOM 261 CD GLN A 19 0.383 -2.976 6.280 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.112 -3.953 5.604 1.00 1.00 O ATOM 263 NE2 GLN A 19 -0.300 -2.715 7.379 1.00 1.00 N ATOM 0 H GLN A 19 1.869 0.657 3.314 1.00 1.00 H new ATOM 0 HA GLN A 19 1.645 -2.225 3.404 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.571 0.006 5.160 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.041 -0.681 5.206 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.298 -2.575 5.394 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.936 -1.583 6.793 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.069 -1.896 7.941 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -1.059 -3.333 7.666 1.00 1.00 H new ATOM 272 N TYR A 20 -1.122 -0.506 2.798 1.00 1.00 N ATOM 273 CA TYR A 20 -2.430 -0.555 2.133 1.00 1.00 C ATOM 274 C TYR A 20 -2.336 -0.983 0.657 1.00 1.00 C ATOM 275 O TYR A 20 -3.185 -1.735 0.182 1.00 1.00 O ATOM 276 CB TYR A 20 -3.117 0.818 2.252 1.00 1.00 C ATOM 277 CG TYR A 20 -4.270 0.875 3.238 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.383 0.030 3.057 1.00 1.00 C ATOM 279 CD2 TYR A 20 -4.265 1.813 4.290 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.497 0.136 3.909 1.00 1.00 C ATOM 281 CE2 TYR A 20 -5.385 1.934 5.137 1.00 1.00 C ATOM 282 CZ TYR A 20 -6.512 1.104 4.934 1.00 1.00 C ATOM 283 OH TYR A 20 -7.639 1.269 5.677 1.00 1.00 O ATOM 0 H TYR A 20 -0.941 0.383 3.264 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.025 -1.316 2.637 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.371 1.557 2.545 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.485 1.110 1.268 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.381 -0.701 2.262 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -3.400 2.441 4.448 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.341 -0.524 3.778 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -5.383 2.658 5.938 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.491 1.972 6.343 1.00 1.00 H new ATOM 293 N ALA A 21 -1.292 -0.555 -0.061 1.00 1.00 N ATOM 294 CA ALA A 21 -0.992 -0.990 -1.423 1.00 1.00 C ATOM 295 C ALA A 21 -0.735 -2.505 -1.503 1.00 1.00 C ATOM 296 O ALA A 21 -1.329 -3.193 -2.340 1.00 1.00 O ATOM 297 CB ALA A 21 0.217 -0.194 -1.926 1.00 1.00 C ATOM 0 H ALA A 21 -0.618 0.120 0.301 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.856 -0.797 -2.059 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.459 -0.503 -2.943 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.019 0.870 -1.917 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.072 -0.382 -1.277 1.00 1.00 H new ATOM 303 N ALA A 22 0.108 -3.039 -0.606 1.00 1.00 N ATOM 304 CA ALA A 22 0.353 -4.475 -0.481 1.00 1.00 C ATOM 305 C ALA A 22 -0.910 -5.259 -0.094 1.00 1.00 C ATOM 306 O ALA A 22 -1.009 -6.434 -0.452 1.00 1.00 O ATOM 307 CB ALA A 22 1.484 -4.738 0.530 1.00 1.00 C ATOM 0 H ALA A 22 0.641 -2.477 0.057 1.00 1.00 H new ATOM 0 HA ALA A 22 0.658 -4.834 -1.464 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.656 -5.811 0.613 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.397 -4.250 0.190 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.201 -4.339 1.504 1.00 1.00 H new ATOM 313 N GLU A 23 -1.861 -4.615 0.599 1.00 1.00 N ATOM 314 CA GLU A 23 -3.191 -5.139 0.920 1.00 1.00 C ATOM 315 C GLU A 23 -4.115 -5.132 -0.309 1.00 1.00 C ATOM 316 O GLU A 23 -4.814 -6.118 -0.552 1.00 1.00 O ATOM 317 CB GLU A 23 -3.803 -4.351 2.101 1.00 1.00 C ATOM 318 CG GLU A 23 -4.516 -5.293 3.090 1.00 1.00 C ATOM 319 CD GLU A 23 -4.981 -4.619 4.398 1.00 1.00 C ATOM 320 OE1 GLU A 23 -4.451 -3.537 4.737 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.849 -5.225 5.075 1.00 1.00 O ATOM 0 H GLU A 23 -1.715 -3.674 0.965 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.085 -6.180 1.224 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.018 -3.801 2.620 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.511 -3.614 1.722 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.383 -5.730 2.594 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -3.843 -6.114 3.339 1.00 1.00 H new ATOM 328 N LEU A 24 -4.076 -4.072 -1.131 1.00 1.00 N ATOM 329 CA LEU A 24 -4.875 -3.953 -2.353 1.00 1.00 C ATOM 330 C LEU A 24 -4.611 -5.107 -3.320 1.00 1.00 C ATOM 331 O LEU A 24 -5.563 -5.736 -3.774 1.00 1.00 O ATOM 332 CB LEU A 24 -4.665 -2.583 -3.038 1.00 1.00 C ATOM 333 CG LEU A 24 -5.949 -1.748 -3.214 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.990 -2.446 -4.099 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.561 -1.363 -1.863 1.00 1.00 C ATOM 0 H LEU A 24 -3.478 -3.263 -0.960 1.00 1.00 H new ATOM 0 HA LEU A 24 -5.922 -4.014 -2.057 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -3.949 -2.005 -2.453 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.217 -2.747 -4.018 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.649 -0.835 -3.728 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.873 -1.814 -4.189 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.567 -2.622 -5.088 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.270 -3.399 -3.649 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.464 -0.775 -2.027 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.812 -2.266 -1.307 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.843 -0.773 -1.293 1.00 1.00 H new ATOM 347 N ARG A 25 -3.341 -5.460 -3.573 1.00 1.00 N ATOM 348 CA ARG A 25 -2.972 -6.649 -4.366 1.00 1.00 C ATOM 349 C ARG A 25 -3.737 -7.909 -3.927 1.00 1.00 C ATOM 350 O ARG A 25 -4.130 -8.720 -4.767 1.00 1.00 O ATOM 351 CB ARG A 25 -1.442 -6.825 -4.324 1.00 1.00 C ATOM 352 CG ARG A 25 -0.932 -8.188 -4.838 1.00 1.00 C ATOM 353 CD ARG A 25 -0.756 -9.191 -3.687 1.00 1.00 C ATOM 354 NE ARG A 25 -0.243 -10.495 -4.152 1.00 1.00 N ATOM 355 CZ ARG A 25 0.422 -11.384 -3.423 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.675 -11.173 -2.149 1.00 1.00 N ATOM 357 NH2 ARG A 25 0.848 -12.505 -3.959 1.00 1.00 N ATOM 0 H ARG A 25 -2.538 -4.930 -3.234 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.272 -6.493 -5.402 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -0.983 -6.034 -4.917 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.103 -6.690 -3.297 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.635 -8.589 -5.568 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.019 -8.052 -5.353 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.070 -8.776 -2.948 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.713 -9.337 -3.186 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.416 -10.737 -5.128 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.359 -10.313 -1.702 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.187 -11.870 -1.609 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.669 -12.700 -4.944 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.358 -13.181 -3.390 1.00 1.00 H new ATOM 371 N ARG A 26 -3.939 -8.075 -2.617 1.00 1.00 N ATOM 372 CA ARG A 26 -4.645 -9.217 -2.017 1.00 1.00 C ATOM 373 C ARG A 26 -6.148 -9.054 -2.202 1.00 1.00 C ATOM 374 O ARG A 26 -6.817 -9.982 -2.657 1.00 1.00 O ATOM 375 CB ARG A 26 -4.294 -9.386 -0.525 1.00 1.00 C ATOM 376 CG ARG A 26 -2.857 -8.950 -0.223 1.00 1.00 C ATOM 377 CD ARG A 26 -2.315 -9.448 1.110 1.00 1.00 C ATOM 378 NE ARG A 26 -0.840 -9.431 1.095 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.049 -10.278 1.744 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.547 -11.141 2.596 1.00 1.00 N ATOM 381 NH2 ARG A 26 1.248 -10.288 1.549 1.00 1.00 N ATOM 0 H ARG A 26 -3.609 -7.403 -1.924 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.319 -10.122 -2.529 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.986 -8.799 0.079 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.425 -10.429 -0.237 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.207 -9.307 -1.022 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.810 -7.861 -0.236 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.686 -8.820 1.920 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.673 -10.459 1.302 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.388 -8.706 0.538 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.552 -11.167 2.767 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.071 -11.786 3.088 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.669 -9.636 0.887 1.00 1.00 H new ATOM 0 HH22 ARG A 26 1.835 -10.948 2.059 1.00 1.00 H new ATOM 395 N TYR A 27 -6.644 -7.848 -1.902 1.00 1.00 N ATOM 396 CA TYR A 27 -8.033 -7.447 -2.075 1.00 1.00 C ATOM 397 C TYR A 27 -8.526 -7.715 -3.497 1.00 1.00 C ATOM 398 O TYR A 27 -9.581 -8.310 -3.651 1.00 1.00 O ATOM 399 CB TYR A 27 -8.204 -5.967 -1.702 1.00 1.00 C ATOM 400 CG TYR A 27 -9.651 -5.532 -1.573 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.486 -6.172 -0.637 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.163 -4.493 -2.377 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.831 -5.786 -0.510 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.513 -4.105 -2.258 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.349 -4.760 -1.325 1.00 1.00 C ATOM 406 OH TYR A 27 -13.667 -4.440 -1.229 1.00 1.00 O ATOM 0 H TYR A 27 -6.063 -7.102 -1.519 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.645 -8.051 -1.406 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.692 -5.778 -0.758 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -7.716 -5.352 -2.458 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.091 -6.962 -0.015 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.519 -3.993 -3.086 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.468 -6.276 0.212 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.906 -3.312 -2.876 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.874 -3.713 -1.853 1.00 1.00 H new ATOM 416 N ILE A 28 -7.749 -7.348 -4.525 1.00 1.00 N ATOM 417 CA ILE A 28 -8.046 -7.579 -5.948 1.00 1.00 C ATOM 418 C ILE A 28 -8.339 -9.060 -6.224 1.00 1.00 C ATOM 419 O ILE A 28 -9.385 -9.372 -6.799 1.00 1.00 O ATOM 420 CB ILE A 28 -6.883 -7.052 -6.821 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.763 -5.512 -6.724 1.00 1.00 C ATOM 422 CG2 ILE A 28 -7.027 -7.404 -8.313 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.450 -4.994 -7.323 1.00 1.00 C ATOM 0 H ILE A 28 -6.862 -6.864 -4.385 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.948 -7.026 -6.211 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.995 -7.544 -6.425 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.604 -5.051 -7.242 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.828 -5.209 -5.679 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.177 -7.003 -8.865 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -7.058 -8.487 -8.430 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.949 -6.971 -8.702 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.412 -3.909 -7.232 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.608 -5.433 -6.788 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.396 -5.272 -8.376 1.00 1.00 H new ATOM 435 N ASN A 29 -7.433 -9.963 -5.820 1.00 1.00 N ATOM 436 CA ASN A 29 -7.616 -11.412 -5.944 1.00 1.00 C ATOM 437 C ASN A 29 -8.893 -11.860 -5.204 1.00 1.00 C ATOM 438 O ASN A 29 -9.757 -12.512 -5.787 1.00 1.00 O ATOM 439 CB ASN A 29 -6.344 -12.123 -5.436 1.00 1.00 C ATOM 440 CG ASN A 29 -6.276 -13.603 -5.809 1.00 1.00 C ATOM 441 OD1 ASN A 29 -7.204 -14.204 -6.319 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.147 -14.243 -5.584 1.00 1.00 N ATOM 0 H ASN A 29 -6.544 -9.702 -5.394 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.758 -11.689 -6.989 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.469 -11.615 -5.841 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.294 -12.028 -4.351 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.060 -15.227 -5.836 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.360 -13.754 -5.157 1.00 1.00 H new ATOM 449 N MET A 30 -9.067 -11.401 -3.958 1.00 1.00 N ATOM 450 CA MET A 30 -10.268 -11.606 -3.132 1.00 1.00 C ATOM 451 C MET A 30 -11.556 -10.939 -3.667 1.00 1.00 C ATOM 452 O MET A 30 -12.636 -11.170 -3.127 1.00 1.00 O ATOM 453 CB MET A 30 -9.975 -11.094 -1.717 1.00 1.00 C ATOM 454 CG MET A 30 -9.155 -12.091 -0.894 1.00 1.00 C ATOM 455 SD MET A 30 -8.589 -11.422 0.696 1.00 1.00 S ATOM 456 CE MET A 30 -10.176 -11.192 1.549 1.00 1.00 C ATOM 0 H MET A 30 -8.350 -10.857 -3.478 1.00 1.00 H new ATOM 0 HA MET A 30 -10.474 -12.676 -3.151 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.436 -10.149 -1.780 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.916 -10.891 -1.205 1.00 1.00 H new ATOM 0 HG2 MET A 30 -9.757 -12.981 -0.711 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.289 -12.406 -1.476 1.00 1.00 H new ATOM 0 HE1 MET A 30 -9.994 -10.939 2.593 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.732 -10.385 1.071 1.00 1.00 H new ATOM 0 HE3 MET A 30 -10.755 -12.114 1.495 1.00 1.00 H new ATOM 466 N LEU A 31 -11.456 -10.140 -4.731 1.00 1.00 N ATOM 467 CA LEU A 31 -12.546 -9.512 -5.479 1.00 1.00 C ATOM 468 C LEU A 31 -12.700 -10.182 -6.862 1.00 1.00 C ATOM 469 O LEU A 31 -13.627 -9.863 -7.600 1.00 1.00 O ATOM 470 CB LEU A 31 -12.287 -7.979 -5.487 1.00 1.00 C ATOM 471 CG LEU A 31 -12.584 -7.169 -6.762 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.079 -6.963 -7.025 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.900 -5.798 -6.687 1.00 1.00 C ATOM 0 H LEU A 31 -10.545 -9.898 -5.120 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.520 -9.660 -5.012 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.875 -7.544 -4.679 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.237 -7.823 -5.238 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.189 -7.758 -7.590 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.211 -6.384 -7.939 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.566 -7.932 -7.135 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.525 -6.426 -6.188 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.117 -5.233 -7.594 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.274 -5.252 -5.821 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.823 -5.934 -6.593 1.00 1.00 H new ATOM 485 N THR A 32 -11.812 -11.125 -7.221 1.00 1.00 N ATOM 486 CA THR A 32 -11.763 -11.775 -8.539 1.00 1.00 C ATOM 487 C THR A 32 -11.643 -10.733 -9.669 1.00 1.00 C ATOM 488 O THR A 32 -12.068 -11.002 -10.787 1.00 1.00 O ATOM 489 CB THR A 32 -12.972 -12.735 -8.694 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.071 -13.564 -7.550 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.921 -13.699 -9.889 1.00 1.00 C ATOM 0 H THR A 32 -11.090 -11.464 -6.585 1.00 1.00 H new ATOM 0 HA THR A 32 -10.864 -12.386 -8.617 1.00 1.00 H new ATOM 0 HB THR A 32 -13.815 -12.060 -8.841 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.836 -14.168 -7.649 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.817 -14.319 -9.895 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.870 -13.127 -10.816 1.00 1.00 H new ATOM 0 HG23 THR A 32 -12.040 -14.335 -9.806 1.00 1.00 H new