USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 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=-0.73) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.768 4.084 2.797 1.00 1.00 N ATOM 229 CA MET A 17 0.889 3.588 1.738 1.00 1.00 C ATOM 230 C MET A 17 1.367 2.248 1.164 1.00 1.00 C ATOM 231 O MET A 17 0.541 1.460 0.724 1.00 1.00 O ATOM 232 CB MET A 17 0.738 4.635 0.619 1.00 1.00 C ATOM 233 CG MET A 17 -0.735 4.972 0.366 1.00 1.00 C ATOM 234 SD MET A 17 -1.730 3.570 -0.209 1.00 1.00 S ATOM 235 CE MET A 17 -3.213 4.439 -0.769 1.00 1.00 C ATOM 0 HA MET A 17 -0.087 3.414 2.190 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.279 5.541 0.891 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.190 4.257 -0.298 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.171 5.359 1.287 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.792 5.771 -0.374 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.933 3.718 -1.156 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.655 4.980 0.067 1.00 1.00 H new ATOM 0 HE3 MET A 17 -2.946 5.143 -1.557 1.00 1.00 H new ATOM 245 N ALA A 18 2.669 1.942 1.249 1.00 1.00 N ATOM 246 CA ALA A 18 3.233 0.647 0.872 1.00 1.00 C ATOM 247 C ALA A 18 2.542 -0.543 1.568 1.00 1.00 C ATOM 248 O ALA A 18 2.443 -1.617 0.979 1.00 1.00 O ATOM 249 CB ALA A 18 4.736 0.677 1.169 1.00 1.00 C ATOM 0 H ALA A 18 3.369 2.602 1.588 1.00 1.00 H new ATOM 0 HA ALA A 18 3.060 0.489 -0.193 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.180 -0.280 0.896 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.205 1.473 0.591 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.893 0.859 2.232 1.00 1.00 H new ATOM 255 N GLN A 19 2.016 -0.348 2.787 1.00 1.00 N ATOM 256 CA GLN A 19 1.234 -1.347 3.518 1.00 1.00 C ATOM 257 C GLN A 19 -0.175 -1.505 2.923 1.00 1.00 C ATOM 258 O GLN A 19 -0.542 -2.591 2.484 1.00 1.00 O ATOM 259 CB GLN A 19 1.195 -0.966 5.014 1.00 1.00 C ATOM 260 CG GLN A 19 1.959 -1.956 5.908 1.00 1.00 C ATOM 261 CD GLN A 19 1.015 -2.914 6.632 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.797 -4.049 6.235 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.427 -2.463 7.724 1.00 1.00 N ATOM 0 H GLN A 19 2.127 0.527 3.299 1.00 1.00 H new ATOM 0 HA GLN A 19 1.714 -2.321 3.421 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.619 0.030 5.140 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.157 -0.915 5.343 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.660 -2.528 5.300 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.548 -1.404 6.640 1.00 1.00 H new ATOM 0 HE21 GLN A 19 0.614 -1.514 8.049 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.214 -3.063 8.243 1.00 1.00 H new ATOM 272 N TYR A 20 -0.957 -0.420 2.868 1.00 1.00 N ATOM 273 CA TYR A 20 -2.304 -0.401 2.277 1.00 1.00 C ATOM 274 C TYR A 20 -2.317 -0.866 0.808 1.00 1.00 C ATOM 275 O TYR A 20 -3.183 -1.637 0.398 1.00 1.00 O ATOM 276 CB TYR A 20 -2.881 1.018 2.395 1.00 1.00 C ATOM 277 CG TYR A 20 -3.803 1.236 3.580 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.309 1.174 4.899 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.168 1.510 3.355 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.177 1.390 5.987 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.040 1.721 4.440 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.543 1.658 5.761 1.00 1.00 C ATOM 283 OH TYR A 20 -6.379 1.829 6.820 1.00 1.00 O ATOM 0 H TYR A 20 -0.668 0.485 3.239 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.922 -1.109 2.829 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.055 1.726 2.461 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.427 1.250 1.481 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.265 0.961 5.075 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.547 1.558 2.345 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -3.796 1.350 6.997 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.085 1.930 4.263 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.286 2.007 6.495 1.00 1.00 H new ATOM 293 N ALA A 21 -1.334 -0.437 0.013 1.00 1.00 N ATOM 294 CA ALA A 21 -1.142 -0.870 -1.371 1.00 1.00 C ATOM 295 C ALA A 21 -0.902 -2.383 -1.465 1.00 1.00 C ATOM 296 O ALA A 21 -1.549 -3.066 -2.265 1.00 1.00 O ATOM 297 CB ALA A 21 0.026 -0.082 -1.970 1.00 1.00 C ATOM 0 H ALA A 21 -0.634 0.237 0.322 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.050 -0.668 -1.940 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.183 -0.393 -3.003 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.202 0.984 -1.942 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.930 -0.275 -1.392 1.00 1.00 H new ATOM 303 N ALA A 22 -0.021 -2.922 -0.607 1.00 1.00 N ATOM 304 CA ALA A 22 0.184 -4.361 -0.486 1.00 1.00 C ATOM 305 C ALA A 22 -1.090 -5.109 -0.058 1.00 1.00 C ATOM 306 O ALA A 22 -1.190 -6.300 -0.342 1.00 1.00 O ATOM 307 CB ALA A 22 1.341 -4.638 0.483 1.00 1.00 C ATOM 0 H ALA A 22 0.564 -2.368 0.018 1.00 1.00 H new ATOM 0 HA ALA A 22 0.441 -4.743 -1.474 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.492 -5.714 0.571 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.252 -4.174 0.104 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.103 -4.223 1.462 1.00 1.00 H new ATOM 313 N GLU A 23 -2.066 -4.427 0.563 1.00 1.00 N ATOM 314 CA GLU A 23 -3.393 -4.954 0.885 1.00 1.00 C ATOM 315 C GLU A 23 -4.296 -5.014 -0.358 1.00 1.00 C ATOM 316 O GLU A 23 -4.881 -6.062 -0.635 1.00 1.00 O ATOM 317 CB GLU A 23 -4.072 -4.127 1.996 1.00 1.00 C ATOM 318 CG GLU A 23 -4.796 -5.061 2.978 1.00 1.00 C ATOM 319 CD GLU A 23 -5.954 -4.389 3.727 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.934 -4.008 3.050 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.879 -4.325 4.977 1.00 1.00 O ATOM 0 H GLU A 23 -1.944 -3.460 0.863 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.250 -5.971 1.251 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.327 -3.535 2.527 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.782 -3.426 1.557 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.180 -5.922 2.431 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.076 -5.439 3.704 1.00 1.00 H new ATOM 328 N LEU A 24 -4.378 -3.925 -1.141 1.00 1.00 N ATOM 329 CA LEU A 24 -5.187 -3.870 -2.367 1.00 1.00 C ATOM 330 C LEU A 24 -4.841 -4.996 -3.344 1.00 1.00 C ATOM 331 O LEU A 24 -5.743 -5.609 -3.911 1.00 1.00 O ATOM 332 CB LEU A 24 -5.040 -2.514 -3.084 1.00 1.00 C ATOM 333 CG LEU A 24 -6.354 -1.712 -3.109 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.568 -0.995 -1.775 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.361 -0.706 -4.271 1.00 1.00 C ATOM 0 H LEU A 24 -3.883 -3.056 -0.939 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.221 -3.997 -2.047 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.269 -1.926 -2.586 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.702 -2.683 -4.106 1.00 1.00 H new ATOM 0 HG LEU A 24 -7.176 -2.411 -3.263 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.501 -0.433 -1.810 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.616 -1.729 -0.971 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.739 -0.311 -1.592 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.300 -0.152 -4.267 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.529 -0.011 -4.156 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.259 -1.240 -5.216 1.00 1.00 H new ATOM 347 N ARG A 25 -3.545 -5.309 -3.502 1.00 1.00 N ATOM 348 CA ARG A 25 -3.077 -6.471 -4.273 1.00 1.00 C ATOM 349 C ARG A 25 -3.813 -7.760 -3.879 1.00 1.00 C ATOM 350 O ARG A 25 -4.166 -8.564 -4.743 1.00 1.00 O ATOM 351 CB ARG A 25 -1.552 -6.609 -4.101 1.00 1.00 C ATOM 352 CG ARG A 25 -1.037 -7.970 -4.601 1.00 1.00 C ATOM 353 CD ARG A 25 0.488 -8.115 -4.508 1.00 1.00 C ATOM 354 NE ARG A 25 0.873 -9.275 -3.680 1.00 1.00 N ATOM 355 CZ ARG A 25 0.737 -10.561 -3.989 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.256 -10.955 -5.146 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.077 -11.488 -3.125 1.00 1.00 N ATOM 0 H ARG A 25 -2.788 -4.759 -3.096 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.304 -6.307 -5.326 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.052 -5.809 -4.647 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.293 -6.487 -3.049 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.506 -8.764 -4.020 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.345 -8.109 -5.637 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.905 -8.227 -5.509 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.915 -7.206 -4.084 1.00 1.00 H new ATOM 0 HE ARG A 25 1.289 -9.067 -2.772 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -0.027 -10.265 -5.842 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.166 -11.951 -5.348 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.447 -11.223 -2.212 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.971 -12.473 -3.366 1.00 1.00 H new ATOM 371 N ARG A 26 -4.009 -7.972 -2.574 1.00 1.00 N ATOM 372 CA ARG A 26 -4.674 -9.153 -2.007 1.00 1.00 C ATOM 373 C ARG A 26 -6.176 -9.038 -2.215 1.00 1.00 C ATOM 374 O ARG A 26 -6.804 -9.982 -2.693 1.00 1.00 O ATOM 375 CB ARG A 26 -4.356 -9.331 -0.509 1.00 1.00 C ATOM 376 CG ARG A 26 -2.968 -8.807 -0.122 1.00 1.00 C ATOM 377 CD ARG A 26 -2.392 -9.416 1.159 1.00 1.00 C ATOM 378 NE ARG A 26 -1.092 -10.064 0.893 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.894 -11.237 0.303 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.904 -11.978 -0.092 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.325 -11.694 0.114 1.00 1.00 N ATOM 0 H ARG A 26 -3.702 -7.310 -1.862 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.295 -10.034 -2.525 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.111 -8.812 0.081 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.423 -10.388 -0.253 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.278 -9.002 -0.943 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.023 -7.725 -0.002 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.268 -8.639 1.913 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.091 -10.147 1.566 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.259 -9.558 1.194 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.861 -11.655 0.053 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.732 -12.876 -0.543 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.128 -11.146 0.422 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.467 -12.596 -0.340 1.00 1.00 H new ATOM 395 N TYR A 27 -6.715 -7.852 -1.909 1.00 1.00 N ATOM 396 CA TYR A 27 -8.114 -7.496 -2.102 1.00 1.00 C ATOM 397 C TYR A 27 -8.567 -7.785 -3.533 1.00 1.00 C ATOM 398 O TYR A 27 -9.618 -8.374 -3.715 1.00 1.00 O ATOM 399 CB TYR A 27 -8.339 -6.023 -1.730 1.00 1.00 C ATOM 400 CG TYR A 27 -9.742 -5.726 -1.235 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.192 -6.307 -0.032 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.581 -4.851 -1.952 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.476 -6.010 0.464 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.863 -4.544 -1.456 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.309 -5.115 -0.247 1.00 1.00 C ATOM 406 OH TYR A 27 -13.525 -4.756 0.247 1.00 1.00 O ATOM 0 H TYR A 27 -6.166 -7.092 -1.507 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.723 -8.114 -1.442 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.623 -5.739 -0.958 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.132 -5.402 -2.601 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.549 -6.983 0.512 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.242 -4.416 -2.881 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.822 -6.463 1.381 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.505 -3.870 -2.003 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.959 -4.134 -0.373 1.00 1.00 H new ATOM 416 N ILE A 28 -7.744 -7.464 -4.538 1.00 1.00 N ATOM 417 CA ILE A 28 -7.971 -7.761 -5.956 1.00 1.00 C ATOM 418 C ILE A 28 -8.213 -9.254 -6.204 1.00 1.00 C ATOM 419 O ILE A 28 -9.245 -9.609 -6.776 1.00 1.00 O ATOM 420 CB ILE A 28 -6.790 -7.213 -6.789 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.954 -5.691 -6.986 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.671 -7.934 -8.142 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.645 -5.002 -7.396 1.00 1.00 C ATOM 0 H ILE A 28 -6.866 -6.970 -4.378 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.885 -7.260 -6.276 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.866 -7.403 -6.243 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.711 -5.507 -7.748 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.319 -5.246 -6.060 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.830 -7.523 -8.701 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.509 -8.999 -7.974 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.589 -7.792 -8.712 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.820 -3.933 -7.521 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.893 -5.159 -6.622 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.291 -5.424 -8.337 1.00 1.00 H new ATOM 435 N ASN A 29 -7.281 -10.124 -5.790 1.00 1.00 N ATOM 436 CA ASN A 29 -7.437 -11.578 -5.916 1.00 1.00 C ATOM 437 C ASN A 29 -8.699 -12.054 -5.168 1.00 1.00 C ATOM 438 O ASN A 29 -9.452 -12.882 -5.671 1.00 1.00 O ATOM 439 CB ASN A 29 -6.144 -12.249 -5.409 1.00 1.00 C ATOM 440 CG ASN A 29 -5.989 -13.701 -5.853 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.879 -14.529 -5.758 1.00 1.00 O ATOM 442 ND2 ASN A 29 -4.825 -14.079 -6.336 1.00 1.00 N ATOM 0 H ASN A 29 -6.401 -9.840 -5.360 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.583 -11.864 -6.958 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.286 -11.677 -5.763 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.127 -12.208 -4.320 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -4.682 -15.048 -6.622 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.066 -13.403 -6.425 1.00 1.00 H new ATOM 449 N MET A 30 -8.984 -11.438 -4.015 1.00 1.00 N ATOM 450 CA MET A 30 -10.185 -11.650 -3.199 1.00 1.00 C ATOM 451 C MET A 30 -11.476 -11.039 -3.771 1.00 1.00 C ATOM 452 O MET A 30 -12.555 -11.330 -3.257 1.00 1.00 O ATOM 453 CB MET A 30 -9.900 -11.102 -1.794 1.00 1.00 C ATOM 454 CG MET A 30 -9.138 -12.140 -0.963 1.00 1.00 C ATOM 455 SD MET A 30 -10.203 -13.022 0.209 1.00 1.00 S ATOM 456 CE MET A 30 -10.176 -11.799 1.550 1.00 1.00 C ATOM 0 H MET A 30 -8.355 -10.747 -3.607 1.00 1.00 H new ATOM 0 HA MET A 30 -10.382 -12.722 -3.184 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.317 -10.184 -1.866 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.837 -10.846 -1.299 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.668 -12.860 -1.632 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.337 -11.643 -0.416 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.783 -12.158 2.382 1.00 1.00 H new ATOM 0 HE2 MET A 30 -9.150 -11.651 1.887 1.00 1.00 H new ATOM 0 HE3 MET A 30 -10.579 -10.853 1.188 1.00 1.00 H new ATOM 466 N LEU A 31 -11.385 -10.248 -4.844 1.00 1.00 N ATOM 467 CA LEU A 31 -12.511 -9.626 -5.541 1.00 1.00 C ATOM 468 C LEU A 31 -12.669 -10.176 -6.962 1.00 1.00 C ATOM 469 O LEU A 31 -13.564 -9.744 -7.685 1.00 1.00 O ATOM 470 CB LEU A 31 -12.336 -8.089 -5.526 1.00 1.00 C ATOM 471 CG LEU A 31 -13.671 -7.339 -5.327 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.585 -6.393 -4.118 1.00 1.00 C ATOM 473 CD2 LEU A 31 -14.114 -6.560 -6.574 1.00 1.00 C ATOM 0 H LEU A 31 -10.487 -10.015 -5.267 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.435 -9.874 -5.018 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -11.647 -7.814 -4.728 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.881 -7.770 -6.464 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.428 -8.101 -5.142 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.535 -5.874 -3.994 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.367 -6.970 -3.219 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -12.792 -5.664 -4.282 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -15.058 -6.055 -6.371 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -13.355 -5.821 -6.830 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -14.244 -7.251 -7.407 1.00 1.00 H new ATOM 485 N THR A 32 -11.789 -11.106 -7.367 1.00 1.00 N ATOM 486 CA THR A 32 -11.754 -11.735 -8.695 1.00 1.00 C ATOM 487 C THR A 32 -11.670 -10.686 -9.821 1.00 1.00 C ATOM 488 O THR A 32 -12.024 -10.952 -10.967 1.00 1.00 O ATOM 489 CB THR A 32 -12.922 -12.741 -8.816 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.945 -13.555 -7.661 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.806 -13.735 -9.973 1.00 1.00 C ATOM 0 H THR A 32 -11.053 -11.454 -6.752 1.00 1.00 H new ATOM 0 HA THR A 32 -10.838 -12.314 -8.815 1.00 1.00 H new ATOM 0 HB THR A 32 -13.804 -12.119 -8.967 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.684 -14.196 -7.727 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.672 -14.397 -9.972 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.765 -13.191 -10.917 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.898 -14.326 -9.855 1.00 1.00 H new