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=-0.00798 K(o=-0.008,f=-0.71) 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 X(o=0,f=-0.084) USER MOD Single : A 30 MET CE :methyl -131:sc= 0 (180deg=-0.135) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.660 4.156 2.724 1.00 1.00 N ATOM 229 CA MET A 17 0.828 3.631 1.636 1.00 1.00 C ATOM 230 C MET A 17 1.334 2.291 1.094 1.00 1.00 C ATOM 231 O MET A 17 0.533 1.486 0.629 1.00 1.00 O ATOM 232 CB MET A 17 0.703 4.659 0.494 1.00 1.00 C ATOM 233 CG MET A 17 -0.753 5.103 0.342 1.00 1.00 C ATOM 234 SD MET A 17 -1.885 3.755 -0.108 1.00 1.00 S ATOM 235 CE MET A 17 -3.339 4.221 0.866 1.00 1.00 C ATOM 0 HA MET A 17 -0.159 3.450 2.062 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.335 5.523 0.701 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.057 4.222 -0.440 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.087 5.549 1.279 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.809 5.881 -0.419 1.00 1.00 H new ATOM 0 HE1 MET A 17 -4.134 3.493 0.704 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.077 4.243 1.924 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.683 5.208 0.557 1.00 1.00 H new ATOM 245 N ALA A 18 2.636 2.006 1.229 1.00 1.00 N ATOM 246 CA ALA A 18 3.240 0.721 0.890 1.00 1.00 C ATOM 247 C ALA A 18 2.513 -0.468 1.544 1.00 1.00 C ATOM 248 O ALA A 18 2.448 -1.535 0.940 1.00 1.00 O ATOM 249 CB ALA A 18 4.730 0.747 1.270 1.00 1.00 C ATOM 0 H ALA A 18 3.311 2.683 1.586 1.00 1.00 H new ATOM 0 HA ALA A 18 3.141 0.573 -0.185 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.186 -0.211 1.019 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.232 1.543 0.720 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.829 0.927 2.340 1.00 1.00 H new ATOM 255 N GLN A 19 1.930 -0.279 2.737 1.00 1.00 N ATOM 256 CA GLN A 19 1.144 -1.279 3.458 1.00 1.00 C ATOM 257 C GLN A 19 -0.225 -1.496 2.797 1.00 1.00 C ATOM 258 O GLN A 19 -0.509 -2.591 2.310 1.00 1.00 O ATOM 259 CB GLN A 19 1.031 -0.843 4.938 1.00 1.00 C ATOM 260 CG GLN A 19 1.672 -1.850 5.905 1.00 1.00 C ATOM 261 CD GLN A 19 0.704 -2.904 6.437 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.408 -3.078 5.967 1.00 1.00 O ATOM 263 NE2 GLN A 19 1.107 -3.649 7.447 1.00 1.00 N ATOM 0 H GLN A 19 1.998 0.606 3.240 1.00 1.00 H new ATOM 0 HA GLN A 19 1.645 -2.246 3.419 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.508 0.129 5.063 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.021 -0.717 5.196 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.496 -2.352 5.397 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.100 -1.307 6.747 1.00 1.00 H new ATOM 0 HE21 GLN A 19 2.036 -3.509 7.845 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.490 -4.365 7.830 1.00 1.00 H new ATOM 272 N TYR A 20 -1.047 -0.441 2.721 1.00 1.00 N ATOM 273 CA TYR A 20 -2.359 -0.444 2.064 1.00 1.00 C ATOM 274 C TYR A 20 -2.299 -0.918 0.605 1.00 1.00 C ATOM 275 O TYR A 20 -3.167 -1.674 0.172 1.00 1.00 O ATOM 276 CB TYR A 20 -2.965 0.966 2.120 1.00 1.00 C ATOM 277 CG TYR A 20 -3.995 1.177 3.210 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.337 0.820 2.968 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.632 1.758 4.441 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.320 1.064 3.945 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.616 2.014 5.417 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.966 1.678 5.165 1.00 1.00 C ATOM 283 OH TYR A 20 -6.932 1.957 6.081 1.00 1.00 O ATOM 0 H TYR A 20 -0.810 0.464 3.127 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.984 -1.154 2.605 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.159 1.686 2.258 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.427 1.185 1.157 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.611 0.358 2.031 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.600 2.007 4.637 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.346 0.781 3.761 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.339 2.467 6.357 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.526 2.378 6.867 1.00 1.00 H new ATOM 293 N ALA A 21 -1.272 -0.508 -0.148 1.00 1.00 N ATOM 294 CA ALA A 21 -1.047 -0.952 -1.520 1.00 1.00 C ATOM 295 C ALA A 21 -0.832 -2.475 -1.585 1.00 1.00 C ATOM 296 O ALA A 21 -1.457 -3.163 -2.400 1.00 1.00 O ATOM 297 CB ALA A 21 0.151 -0.184 -2.094 1.00 1.00 C ATOM 0 H ALA A 21 -0.568 0.150 0.186 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.930 -0.739 -2.123 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.332 -0.505 -3.120 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.062 0.885 -2.081 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.036 -0.385 -1.490 1.00 1.00 H new ATOM 303 N ALA A 22 0.007 -3.014 -0.686 1.00 1.00 N ATOM 304 CA ALA A 22 0.193 -4.454 -0.537 1.00 1.00 C ATOM 305 C ALA A 22 -1.094 -5.166 -0.093 1.00 1.00 C ATOM 306 O ALA A 22 -1.270 -6.330 -0.438 1.00 1.00 O ATOM 307 CB ALA A 22 1.348 -4.752 0.435 1.00 1.00 C ATOM 0 H ALA A 22 0.573 -2.458 -0.045 1.00 1.00 H new ATOM 0 HA ALA A 22 0.450 -4.849 -1.520 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.472 -5.830 0.533 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.269 -4.315 0.050 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.122 -4.322 1.411 1.00 1.00 H new ATOM 313 N GLU A 23 -1.982 -4.494 0.652 1.00 1.00 N ATOM 314 CA GLU A 23 -3.300 -4.998 1.059 1.00 1.00 C ATOM 315 C GLU A 23 -4.238 -5.101 -0.143 1.00 1.00 C ATOM 316 O GLU A 23 -4.727 -6.190 -0.452 1.00 1.00 O ATOM 317 CB GLU A 23 -3.892 -4.116 2.181 1.00 1.00 C ATOM 318 CG GLU A 23 -4.666 -4.918 3.242 1.00 1.00 C ATOM 319 CD GLU A 23 -6.177 -5.051 3.021 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.591 -5.292 1.863 1.00 1.00 O ATOM 321 OE2 GLU A 23 -6.887 -4.987 4.058 1.00 1.00 O ATOM 0 H GLU A 23 -1.796 -3.553 0.999 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.182 -6.005 1.460 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.085 -3.568 2.667 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.558 -3.375 1.738 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -4.238 -5.919 3.294 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.502 -4.450 4.213 1.00 1.00 H new ATOM 328 N LEU A 24 -4.406 -3.997 -0.888 1.00 1.00 N ATOM 329 CA LEU A 24 -5.247 -3.966 -2.079 1.00 1.00 C ATOM 330 C LEU A 24 -4.857 -5.065 -3.066 1.00 1.00 C ATOM 331 O LEU A 24 -5.744 -5.726 -3.592 1.00 1.00 O ATOM 332 CB LEU A 24 -5.223 -2.579 -2.751 1.00 1.00 C ATOM 333 CG LEU A 24 -6.628 -2.176 -3.240 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.546 -1.788 -2.067 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.522 -1.014 -4.231 1.00 1.00 C ATOM 0 H LEU A 24 -3.960 -3.105 -0.676 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.271 -4.158 -1.758 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.853 -1.836 -2.045 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.531 -2.591 -3.593 1.00 1.00 H new ATOM 0 HG LEU A 24 -7.071 -3.039 -3.737 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -8.528 -1.510 -2.450 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.648 -2.635 -1.389 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.113 -0.944 -1.530 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.519 -0.735 -4.572 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.053 -0.160 -3.742 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.918 -1.319 -5.086 1.00 1.00 H new ATOM 347 N ARG A 25 -3.555 -5.332 -3.264 1.00 1.00 N ATOM 348 CA ARG A 25 -3.070 -6.477 -4.055 1.00 1.00 C ATOM 349 C ARG A 25 -3.778 -7.792 -3.695 1.00 1.00 C ATOM 350 O ARG A 25 -4.148 -8.550 -4.589 1.00 1.00 O ATOM 351 CB ARG A 25 -1.541 -6.585 -3.920 1.00 1.00 C ATOM 352 CG ARG A 25 -0.997 -7.936 -4.418 1.00 1.00 C ATOM 353 CD ARG A 25 0.530 -7.929 -4.557 1.00 1.00 C ATOM 354 NE ARG A 25 1.156 -9.058 -3.840 1.00 1.00 N ATOM 355 CZ ARG A 25 2.459 -9.282 -3.716 1.00 1.00 C ATOM 356 NH1 ARG A 25 3.348 -8.497 -4.279 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.901 -10.305 -3.020 1.00 1.00 N ATOM 0 H ARG A 25 -2.806 -4.757 -2.878 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.318 -6.295 -5.101 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.072 -5.779 -4.484 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.262 -6.448 -2.875 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.294 -8.723 -3.725 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.447 -8.174 -5.382 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.798 -7.976 -5.612 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.925 -6.990 -4.170 1.00 1.00 H new ATOM 0 HE ARG A 25 0.528 -9.729 -3.398 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.044 -7.693 -4.827 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.343 -8.692 -4.168 1.00 1.00 H new ATOM 0 HH21 ARG A 25 2.241 -10.938 -2.568 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.904 -10.467 -2.932 1.00 1.00 H new ATOM 371 N ARG A 26 -3.959 -8.062 -2.399 1.00 1.00 N ATOM 372 CA ARG A 26 -4.644 -9.255 -1.885 1.00 1.00 C ATOM 373 C ARG A 26 -6.148 -9.132 -2.110 1.00 1.00 C ATOM 374 O ARG A 26 -6.773 -10.079 -2.590 1.00 1.00 O ATOM 375 CB ARG A 26 -4.340 -9.493 -0.390 1.00 1.00 C ATOM 376 CG ARG A 26 -2.931 -9.050 0.032 1.00 1.00 C ATOM 377 CD ARG A 26 -2.510 -9.572 1.413 1.00 1.00 C ATOM 378 NE ARG A 26 -2.206 -8.473 2.354 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.084 -7.768 2.438 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.065 -8.002 1.643 1.00 1.00 N ATOM 381 NH2 ARG A 26 -0.978 -6.797 3.316 1.00 1.00 N ATOM 0 H ARG A 26 -3.626 -7.443 -1.659 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.268 -10.118 -2.435 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.075 -8.957 0.211 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.459 -10.554 -0.168 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.213 -9.395 -0.712 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.888 -7.961 0.036 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.307 -10.191 1.825 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.633 -10.211 1.307 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.943 -8.228 3.015 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -0.125 -8.740 0.941 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.786 -7.446 1.728 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -1.759 -6.583 3.936 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.115 -6.257 3.378 1.00 1.00 H new ATOM 395 N TYR A 27 -6.700 -7.947 -1.815 1.00 1.00 N ATOM 396 CA TYR A 27 -8.099 -7.599 -2.052 1.00 1.00 C ATOM 397 C TYR A 27 -8.500 -7.889 -3.499 1.00 1.00 C ATOM 398 O TYR A 27 -9.481 -8.580 -3.707 1.00 1.00 O ATOM 399 CB TYR A 27 -8.368 -6.131 -1.685 1.00 1.00 C ATOM 400 CG TYR A 27 -9.786 -5.825 -1.225 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.914 -6.199 -1.990 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.972 -5.145 -0.005 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.215 -5.938 -1.521 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.270 -4.852 0.452 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.394 -5.261 -0.293 1.00 1.00 C ATOM 406 OH TYR A 27 -13.638 -5.019 0.200 1.00 1.00 O ATOM 0 H TYR A 27 -6.167 -7.186 -1.393 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.716 -8.224 -1.406 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.676 -5.839 -0.895 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.143 -5.510 -2.552 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.776 -6.689 -2.942 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.115 -4.848 0.581 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -13.073 -6.253 -2.097 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.405 -4.312 1.377 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.565 -4.544 1.054 1.00 1.00 H new ATOM 416 N ILE A 28 -7.742 -7.417 -4.495 1.00 1.00 N ATOM 417 CA ILE A 28 -7.994 -7.593 -5.934 1.00 1.00 C ATOM 418 C ILE A 28 -8.226 -9.071 -6.269 1.00 1.00 C ATOM 419 O ILE A 28 -9.253 -9.402 -6.866 1.00 1.00 O ATOM 420 CB ILE A 28 -6.809 -7.005 -6.734 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.693 -5.471 -6.547 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.845 -7.309 -8.246 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.245 -4.970 -6.669 1.00 1.00 C ATOM 0 H ILE A 28 -6.896 -6.876 -4.314 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.901 -7.058 -6.213 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.937 -7.508 -6.317 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.311 -4.970 -7.292 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.088 -5.197 -5.569 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.977 -6.859 -8.728 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.828 -8.388 -8.401 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.756 -6.895 -8.679 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.221 -3.889 -6.530 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.629 -5.448 -5.907 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -4.856 -5.217 -7.657 1.00 1.00 H new ATOM 435 N ASN A 29 -7.298 -9.949 -5.868 1.00 1.00 N ATOM 436 CA ASN A 29 -7.421 -11.396 -6.051 1.00 1.00 C ATOM 437 C ASN A 29 -8.683 -11.945 -5.354 1.00 1.00 C ATOM 438 O ASN A 29 -9.407 -12.755 -5.926 1.00 1.00 O ATOM 439 CB ASN A 29 -6.127 -12.060 -5.543 1.00 1.00 C ATOM 440 CG ASN A 29 -5.943 -13.457 -6.116 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.934 -13.656 -7.318 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.758 -14.463 -5.284 1.00 1.00 N ATOM 0 H ASN A 29 -6.434 -9.670 -5.404 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.545 -11.631 -7.108 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.271 -11.441 -5.813 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.150 -12.114 -4.455 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.608 -15.404 -5.647 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.765 -14.300 -4.277 1.00 1.00 H new ATOM 449 N MET A 30 -8.983 -11.437 -4.152 1.00 1.00 N ATOM 450 CA MET A 30 -10.189 -11.717 -3.359 1.00 1.00 C ATOM 451 C MET A 30 -11.487 -11.061 -3.879 1.00 1.00 C ATOM 452 O MET A 30 -12.571 -11.391 -3.402 1.00 1.00 O ATOM 453 CB MET A 30 -9.904 -11.274 -1.914 1.00 1.00 C ATOM 454 CG MET A 30 -9.197 -12.380 -1.122 1.00 1.00 C ATOM 455 SD MET A 30 -10.326 -13.397 -0.134 1.00 1.00 S ATOM 456 CE MET A 30 -10.693 -12.203 1.184 1.00 1.00 C ATOM 0 H MET A 30 -8.358 -10.784 -3.680 1.00 1.00 H new ATOM 0 HA MET A 30 -10.385 -12.787 -3.434 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.285 -10.377 -1.922 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.840 -11.012 -1.420 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.655 -13.023 -1.816 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.457 -11.927 -0.462 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.569 -12.683 2.155 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.011 -11.356 1.108 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.720 -11.852 1.081 1.00 1.00 H new ATOM 466 N LEU A 31 -11.392 -10.172 -4.871 1.00 1.00 N ATOM 467 CA LEU A 31 -12.487 -9.471 -5.548 1.00 1.00 C ATOM 468 C LEU A 31 -12.671 -10.014 -6.975 1.00 1.00 C ATOM 469 O LEU A 31 -13.667 -9.698 -7.625 1.00 1.00 O ATOM 470 CB LEU A 31 -12.219 -7.942 -5.440 1.00 1.00 C ATOM 471 CG LEU A 31 -12.526 -7.030 -6.644 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.022 -6.812 -6.891 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.853 -5.665 -6.447 1.00 1.00 C ATOM 0 H LEU A 31 -10.483 -9.904 -5.249 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.450 -9.653 -5.070 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.794 -7.569 -4.593 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.166 -7.812 -5.192 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.130 -7.545 -7.519 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.157 -6.160 -7.754 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.503 -7.771 -7.082 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.472 -6.349 -6.013 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.073 -5.024 -7.301 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.232 -5.200 -5.537 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.775 -5.800 -6.363 1.00 1.00 H new ATOM 485 N THR A 32 -11.742 -10.858 -7.455 1.00 1.00 N ATOM 486 CA THR A 32 -11.727 -11.384 -8.826 1.00 1.00 C ATOM 487 C THR A 32 -11.702 -10.227 -9.846 1.00 1.00 C ATOM 488 O THR A 32 -12.271 -10.331 -10.931 1.00 1.00 O ATOM 489 CB THR A 32 -12.903 -12.373 -9.023 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.026 -13.236 -7.908 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.758 -13.301 -10.231 1.00 1.00 C ATOM 0 H THR A 32 -10.966 -11.199 -6.888 1.00 1.00 H new ATOM 0 HA THR A 32 -10.814 -11.953 -9.002 1.00 1.00 H new ATOM 0 HB THR A 32 -13.766 -11.723 -9.164 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.775 -13.851 -8.052 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.626 -13.958 -10.291 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.690 -12.705 -11.141 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.855 -13.902 -10.122 1.00 1.00 H new