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= -0.0466 K(o=-0.047,f=-1.4!) 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=-0.00363 X(o=-0.0036,f=-0.44) USER MOD Single : A 30 MET CE :methyl 175:sc= 0 (180deg=-0.0318) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.709 4.230 2.576 1.00 1.00 N ATOM 229 CA MET A 17 0.785 3.627 1.613 1.00 1.00 C ATOM 230 C MET A 17 1.285 2.290 1.054 1.00 1.00 C ATOM 231 O MET A 17 0.469 1.468 0.648 1.00 1.00 O ATOM 232 CB MET A 17 0.494 4.608 0.463 1.00 1.00 C ATOM 233 CG MET A 17 -0.972 5.046 0.459 1.00 1.00 C ATOM 234 SD MET A 17 -2.137 3.700 0.104 1.00 1.00 S ATOM 235 CE MET A 17 -3.364 4.616 -0.856 1.00 1.00 C ATOM 0 HA MET A 17 -0.135 3.415 2.157 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.136 5.483 0.558 1.00 1.00 H new ATOM 0 HB3 MET A 17 0.737 4.137 -0.489 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.215 5.478 1.430 1.00 1.00 H new ATOM 0 HG3 MET A 17 -1.104 5.834 -0.283 1.00 1.00 H new ATOM 0 HE1 MET A 17 -4.164 3.942 -1.162 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.779 5.418 -0.245 1.00 1.00 H new ATOM 0 HE3 MET A 17 -2.890 5.042 -1.740 1.00 1.00 H new ATOM 245 N ALA A 18 2.598 2.025 1.106 1.00 1.00 N ATOM 246 CA ALA A 18 3.183 0.733 0.755 1.00 1.00 C ATOM 247 C ALA A 18 2.546 -0.445 1.516 1.00 1.00 C ATOM 248 O ALA A 18 2.480 -1.541 0.967 1.00 1.00 O ATOM 249 CB ALA A 18 4.695 0.803 0.991 1.00 1.00 C ATOM 0 H ALA A 18 3.290 2.716 1.398 1.00 1.00 H new ATOM 0 HA ALA A 18 2.978 0.537 -0.297 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.148 -0.154 0.734 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.125 1.587 0.368 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.890 1.026 2.040 1.00 1.00 H new ATOM 255 N GLN A 19 2.037 -0.220 2.736 1.00 1.00 N ATOM 256 CA GLN A 19 1.309 -1.209 3.535 1.00 1.00 C ATOM 257 C GLN A 19 -0.102 -1.452 2.973 1.00 1.00 C ATOM 258 O GLN A 19 -0.420 -2.565 2.556 1.00 1.00 O ATOM 259 CB GLN A 19 1.295 -0.735 5.006 1.00 1.00 C ATOM 260 CG GLN A 19 2.058 -1.677 5.951 1.00 1.00 C ATOM 261 CD GLN A 19 1.187 -2.741 6.617 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.032 -2.740 6.558 1.00 1.00 O ATOM 263 NE2 GLN A 19 1.792 -3.691 7.301 1.00 1.00 N ATOM 0 H GLN A 19 2.124 0.682 3.205 1.00 1.00 H new ATOM 0 HA GLN A 19 1.812 -2.175 3.487 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.733 0.261 5.064 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.262 -0.649 5.344 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.850 -2.172 5.390 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.541 -1.082 6.726 1.00 1.00 H new ATOM 0 HE21 GLN A 19 2.810 -3.707 7.361 1.00 1.00 H new ATOM 0 HE22 GLN A 19 1.242 -4.410 7.771 1.00 1.00 H new ATOM 272 N TYR A 20 -0.931 -0.402 2.896 1.00 1.00 N ATOM 273 CA TYR A 20 -2.281 -0.461 2.326 1.00 1.00 C ATOM 274 C TYR A 20 -2.303 -0.982 0.881 1.00 1.00 C ATOM 275 O TYR A 20 -3.146 -1.808 0.531 1.00 1.00 O ATOM 276 CB TYR A 20 -2.920 0.935 2.379 1.00 1.00 C ATOM 277 CG TYR A 20 -3.810 1.196 3.578 1.00 1.00 C ATOM 278 CD1 TYR A 20 -4.932 0.371 3.804 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.567 2.301 4.417 1.00 1.00 C ATOM 280 CE1 TYR A 20 -5.810 0.653 4.866 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.453 2.595 5.472 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.582 1.773 5.691 1.00 1.00 C ATOM 283 OH TYR A 20 -6.471 2.074 6.674 1.00 1.00 O ATOM 0 H TYR A 20 -0.677 0.526 3.234 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.851 -1.170 2.927 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.125 1.681 2.368 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.507 1.082 1.473 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.117 -0.477 3.161 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.700 2.924 4.251 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -6.659 0.011 5.049 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.270 3.446 6.112 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.170 2.874 7.154 1.00 1.00 H new ATOM 293 N ALA A 21 -1.376 -0.527 0.031 1.00 1.00 N ATOM 294 CA ALA A 21 -1.271 -0.973 -1.355 1.00 1.00 C ATOM 295 C ALA A 21 -0.960 -2.478 -1.446 1.00 1.00 C ATOM 296 O ALA A 21 -1.576 -3.193 -2.243 1.00 1.00 O ATOM 297 CB ALA A 21 -0.204 -0.137 -2.069 1.00 1.00 C ATOM 0 H ALA A 21 -0.674 0.166 0.291 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.232 -0.826 -1.848 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.119 -0.464 -3.105 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.488 0.915 -2.042 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.755 -0.267 -1.568 1.00 1.00 H new ATOM 303 N ALA A 22 -0.054 -2.968 -0.582 1.00 1.00 N ATOM 304 CA ALA A 22 0.212 -4.395 -0.416 1.00 1.00 C ATOM 305 C ALA A 22 -1.039 -5.180 0.001 1.00 1.00 C ATOM 306 O ALA A 22 -1.137 -6.350 -0.361 1.00 1.00 O ATOM 307 CB ALA A 22 1.354 -4.613 0.591 1.00 1.00 C ATOM 0 H ALA A 22 0.515 -2.375 0.022 1.00 1.00 H new ATOM 0 HA ALA A 22 0.517 -4.782 -1.388 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.540 -5.681 0.704 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.258 -4.123 0.228 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.074 -4.189 1.556 1.00 1.00 H new ATOM 313 N GLU A 23 -1.992 -4.558 0.711 1.00 1.00 N ATOM 314 CA GLU A 23 -3.302 -5.131 1.040 1.00 1.00 C ATOM 315 C GLU A 23 -4.239 -5.141 -0.183 1.00 1.00 C ATOM 316 O GLU A 23 -4.888 -6.152 -0.463 1.00 1.00 O ATOM 317 CB GLU A 23 -3.947 -4.368 2.216 1.00 1.00 C ATOM 318 CG GLU A 23 -4.732 -5.329 3.124 1.00 1.00 C ATOM 319 CD GLU A 23 -5.790 -4.621 3.987 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.733 -4.047 3.396 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.685 -4.693 5.234 1.00 1.00 O ATOM 0 H GLU A 23 -1.867 -3.616 1.082 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.145 -6.167 1.342 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.174 -3.863 2.795 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.614 -3.596 1.833 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.221 -6.083 2.507 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.034 -5.854 3.776 1.00 1.00 H new ATOM 328 N LEU A 24 -4.275 -4.047 -0.958 1.00 1.00 N ATOM 329 CA LEU A 24 -5.110 -3.917 -2.159 1.00 1.00 C ATOM 330 C LEU A 24 -4.801 -5.002 -3.201 1.00 1.00 C ATOM 331 O LEU A 24 -5.722 -5.589 -3.767 1.00 1.00 O ATOM 332 CB LEU A 24 -4.958 -2.507 -2.769 1.00 1.00 C ATOM 333 CG LEU A 24 -6.284 -1.786 -3.072 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.177 -2.550 -4.058 1.00 1.00 C ATOM 335 CD2 LEU A 24 -7.066 -1.477 -1.787 1.00 1.00 C ATOM 0 H LEU A 24 -3.716 -3.216 -0.764 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.147 -4.058 -1.854 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.375 -1.892 -2.084 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.385 -2.586 -3.693 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.002 -0.848 -3.551 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -8.095 -1.988 -4.228 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.649 -2.678 -5.003 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.422 -3.528 -3.644 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.996 -0.968 -2.041 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.292 -2.407 -1.266 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.466 -0.836 -1.141 1.00 1.00 H new ATOM 347 N ARG A 25 -3.515 -5.331 -3.404 1.00 1.00 N ATOM 348 CA ARG A 25 -3.086 -6.470 -4.235 1.00 1.00 C ATOM 349 C ARG A 25 -3.744 -7.793 -3.820 1.00 1.00 C ATOM 350 O ARG A 25 -3.991 -8.663 -4.660 1.00 1.00 O ATOM 351 CB ARG A 25 -1.548 -6.558 -4.195 1.00 1.00 C ATOM 352 CG ARG A 25 -0.961 -7.879 -4.733 1.00 1.00 C ATOM 353 CD ARG A 25 -0.703 -8.925 -3.628 1.00 1.00 C ATOM 354 NE ARG A 25 -1.597 -10.100 -3.709 1.00 1.00 N ATOM 355 CZ ARG A 25 -1.338 -11.316 -3.231 1.00 1.00 C ATOM 356 NH1 ARG A 25 -0.187 -11.597 -2.657 1.00 1.00 N ATOM 357 NH2 ARG A 25 -2.227 -12.277 -3.313 1.00 1.00 N ATOM 0 H ARG A 25 -2.738 -4.812 -2.994 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.417 -6.296 -5.259 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.136 -5.731 -4.774 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.217 -6.423 -3.165 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.645 -8.300 -5.470 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.025 -7.669 -5.251 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.332 -9.261 -3.691 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -0.826 -8.451 -2.654 1.00 1.00 H new ATOM 0 HE ARG A 25 -2.495 -9.967 -4.174 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.529 -10.876 -2.571 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -0.012 -12.536 -2.298 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -3.132 -12.099 -3.748 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -2.013 -13.203 -2.942 1.00 1.00 H new ATOM 371 N ARG A 26 -3.990 -7.985 -2.522 1.00 1.00 N ATOM 372 CA ARG A 26 -4.661 -9.175 -1.974 1.00 1.00 C ATOM 373 C ARG A 26 -6.162 -9.068 -2.211 1.00 1.00 C ATOM 374 O ARG A 26 -6.776 -10.018 -2.696 1.00 1.00 O ATOM 375 CB ARG A 26 -4.358 -9.370 -0.474 1.00 1.00 C ATOM 376 CG ARG A 26 -2.958 -8.881 -0.096 1.00 1.00 C ATOM 377 CD ARG A 26 -2.460 -9.368 1.264 1.00 1.00 C ATOM 378 NE ARG A 26 -1.104 -8.852 1.542 1.00 1.00 N ATOM 379 CZ ARG A 26 0.041 -9.242 0.988 1.00 1.00 C ATOM 380 NH1 ARG A 26 0.085 -10.206 0.097 1.00 1.00 N ATOM 381 NH2 ARG A 26 1.179 -8.688 1.328 1.00 1.00 N ATOM 0 H ARG A 26 -3.725 -7.308 -1.806 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.273 -10.052 -2.492 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.100 -8.833 0.117 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.452 -10.426 -0.221 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.255 -9.205 -0.863 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.955 -7.791 -0.101 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.146 -9.041 2.046 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.450 -10.458 1.284 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.038 -8.111 2.240 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -0.774 -10.677 -0.187 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.978 -10.483 -0.311 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.196 -7.946 2.027 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.048 -8.999 0.893 1.00 1.00 H new ATOM 395 N TYR A 27 -6.706 -7.876 -1.942 1.00 1.00 N ATOM 396 CA TYR A 27 -8.096 -7.518 -2.186 1.00 1.00 C ATOM 397 C TYR A 27 -8.509 -7.834 -3.622 1.00 1.00 C ATOM 398 O TYR A 27 -9.519 -8.489 -3.802 1.00 1.00 O ATOM 399 CB TYR A 27 -8.335 -6.040 -1.859 1.00 1.00 C ATOM 400 CG TYR A 27 -9.749 -5.750 -1.404 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.783 -5.557 -2.343 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.027 -5.692 -0.025 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.092 -5.284 -1.902 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.333 -5.420 0.419 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.368 -5.209 -0.517 1.00 1.00 C ATOM 406 OH TYR A 27 -13.627 -4.941 -0.080 1.00 1.00 O ATOM 0 H TYR A 27 -6.167 -7.112 -1.535 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.719 -8.122 -1.526 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.639 -5.730 -1.080 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.114 -5.439 -2.741 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.571 -5.619 -3.400 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.236 -5.857 0.692 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.884 -5.132 -2.620 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.544 -5.372 1.477 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.637 -4.928 0.900 1.00 1.00 H new ATOM 416 N ILE A 28 -7.718 -7.439 -4.629 1.00 1.00 N ATOM 417 CA ILE A 28 -7.942 -7.727 -6.057 1.00 1.00 C ATOM 418 C ILE A 28 -8.224 -9.213 -6.299 1.00 1.00 C ATOM 419 O ILE A 28 -9.259 -9.564 -6.868 1.00 1.00 O ATOM 420 CB ILE A 28 -6.735 -7.217 -6.881 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.818 -5.677 -6.966 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.609 -7.877 -8.272 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.565 -5.031 -7.569 1.00 1.00 C ATOM 0 H ILE A 28 -6.873 -6.890 -4.468 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.834 -7.196 -6.389 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.820 -7.509 -6.366 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.685 -5.400 -7.566 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.980 -5.274 -5.966 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.741 -7.470 -8.791 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.489 -8.954 -8.154 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.508 -7.674 -8.854 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.692 -3.949 -7.599 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.698 -5.278 -6.957 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.413 -5.406 -8.581 1.00 1.00 H new ATOM 435 N ASN A 29 -7.324 -10.089 -5.837 1.00 1.00 N ATOM 436 CA ASN A 29 -7.494 -11.536 -5.953 1.00 1.00 C ATOM 437 C ASN A 29 -8.764 -12.011 -5.221 1.00 1.00 C ATOM 438 O ASN A 29 -9.505 -12.843 -5.738 1.00 1.00 O ATOM 439 CB ASN A 29 -6.223 -12.222 -5.426 1.00 1.00 C ATOM 440 CG ASN A 29 -6.143 -13.686 -5.843 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.407 -14.050 -6.975 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.735 -14.567 -4.952 1.00 1.00 N ATOM 0 H ASN A 29 -6.459 -9.812 -5.373 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.632 -11.811 -6.999 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.346 -11.692 -5.797 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.200 -12.154 -4.338 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.641 -15.549 -5.212 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.513 -14.267 -4.003 1.00 1.00 H new ATOM 449 N MET A 30 -9.051 -11.430 -4.051 1.00 1.00 N ATOM 450 CA MET A 30 -10.272 -11.653 -3.266 1.00 1.00 C ATOM 451 C MET A 30 -11.545 -11.003 -3.845 1.00 1.00 C ATOM 452 O MET A 30 -12.643 -11.327 -3.401 1.00 1.00 O ATOM 453 CB MET A 30 -10.019 -11.176 -1.827 1.00 1.00 C ATOM 454 CG MET A 30 -9.226 -12.237 -1.058 1.00 1.00 C ATOM 455 SD MET A 30 -8.816 -11.799 0.651 1.00 1.00 S ATOM 456 CE MET A 30 -10.455 -11.916 1.423 1.00 1.00 C ATOM 0 H MET A 30 -8.416 -10.766 -3.607 1.00 1.00 H new ATOM 0 HA MET A 30 -10.478 -12.723 -3.298 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.469 -10.235 -1.838 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.968 -10.985 -1.326 1.00 1.00 H new ATOM 0 HG2 MET A 30 -9.800 -13.164 -1.052 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.300 -12.439 -1.597 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.363 -11.762 2.498 1.00 1.00 H new ATOM 0 HE2 MET A 30 -11.111 -11.154 1.002 1.00 1.00 H new ATOM 0 HE3 MET A 30 -10.877 -12.903 1.233 1.00 1.00 H new ATOM 466 N LEU A 31 -11.417 -10.144 -4.859 1.00 1.00 N ATOM 467 CA LEU A 31 -12.486 -9.462 -5.594 1.00 1.00 C ATOM 468 C LEU A 31 -12.666 -10.095 -6.985 1.00 1.00 C ATOM 469 O LEU A 31 -13.642 -9.799 -7.670 1.00 1.00 O ATOM 470 CB LEU A 31 -12.177 -7.936 -5.578 1.00 1.00 C ATOM 471 CG LEU A 31 -12.526 -7.076 -6.806 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.034 -6.876 -7.013 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.840 -5.705 -6.704 1.00 1.00 C ATOM 0 H LEU A 31 -10.496 -9.888 -5.214 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.461 -9.586 -5.123 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.697 -7.507 -4.721 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.109 -7.822 -5.393 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.159 -7.627 -7.672 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.201 -6.260 -7.897 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.514 -7.845 -7.150 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.459 -6.381 -6.140 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.094 -5.105 -7.578 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.179 -5.195 -5.803 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.759 -5.841 -6.659 1.00 1.00 H new ATOM 485 N THR A 32 -11.775 -11.011 -7.400 1.00 1.00 N ATOM 486 CA THR A 32 -11.756 -11.616 -8.746 1.00 1.00 C ATOM 487 C THR A 32 -11.633 -10.540 -9.849 1.00 1.00 C ATOM 488 O THR A 32 -12.011 -10.762 -10.999 1.00 1.00 O ATOM 489 CB THR A 32 -12.984 -12.539 -8.939 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.231 -13.298 -7.773 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.843 -13.581 -10.053 1.00 1.00 C ATOM 0 H THR A 32 -11.030 -11.360 -6.797 1.00 1.00 H new ATOM 0 HA THR A 32 -10.867 -12.240 -8.836 1.00 1.00 H new ATOM 0 HB THR A 32 -13.783 -11.841 -9.189 1.00 1.00 H new ATOM 0 HG1 THR A 32 -14.012 -13.873 -7.916 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.753 -14.178 -10.110 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.680 -13.076 -11.005 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.995 -14.231 -9.838 1.00 1.00 H new