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= -0.024 K(o=-0.024,f=-1.4!) USER MOD Single : A 30 MET CE :methyl 154:sc= -0.0134 (180deg=-0.294) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.979 3.881 3.304 1.00 1.00 N ATOM 229 CA MET A 17 1.078 3.579 2.189 1.00 1.00 C ATOM 230 C MET A 17 1.469 2.294 1.447 1.00 1.00 C ATOM 231 O MET A 17 0.600 1.647 0.867 1.00 1.00 O ATOM 232 CB MET A 17 1.012 4.787 1.233 1.00 1.00 C ATOM 233 CG MET A 17 -0.411 5.349 1.143 1.00 1.00 C ATOM 234 SD MET A 17 -1.460 4.532 -0.092 1.00 1.00 S ATOM 235 CE MET A 17 -3.087 4.751 0.673 1.00 1.00 C ATOM 0 HA MET A 17 0.085 3.396 2.600 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.691 5.566 1.580 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.350 4.487 0.241 1.00 1.00 H new ATOM 0 HG2 MET A 17 -0.886 5.262 2.120 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.355 6.412 0.909 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.851 4.303 0.038 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.098 4.268 1.650 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.293 5.815 0.792 1.00 1.00 H new ATOM 245 N ALA A 18 2.740 1.871 1.528 1.00 1.00 N ATOM 246 CA ALA A 18 3.204 0.598 0.984 1.00 1.00 C ATOM 247 C ALA A 18 2.409 -0.598 1.535 1.00 1.00 C ATOM 248 O ALA A 18 2.086 -1.506 0.770 1.00 1.00 O ATOM 249 CB ALA A 18 4.703 0.446 1.261 1.00 1.00 C ATOM 0 H ALA A 18 3.477 2.413 1.979 1.00 1.00 H new ATOM 0 HA ALA A 18 3.034 0.604 -0.093 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.053 -0.504 0.856 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.245 1.264 0.788 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.878 0.469 2.337 1.00 1.00 H new ATOM 255 N GLN A 19 2.050 -0.579 2.828 1.00 1.00 N ATOM 256 CA GLN A 19 1.204 -1.593 3.466 1.00 1.00 C ATOM 257 C GLN A 19 -0.184 -1.644 2.807 1.00 1.00 C ATOM 258 O GLN A 19 -0.579 -2.683 2.281 1.00 1.00 O ATOM 259 CB GLN A 19 1.134 -1.322 4.987 1.00 1.00 C ATOM 260 CG GLN A 19 1.853 -2.389 5.831 1.00 1.00 C ATOM 261 CD GLN A 19 0.888 -3.445 6.361 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.417 -4.306 5.637 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.560 -3.407 7.641 1.00 1.00 N ATOM 0 H GLN A 19 2.347 0.157 3.469 1.00 1.00 H new ATOM 0 HA GLN A 19 1.644 -2.580 3.324 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.574 -0.347 5.196 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.089 -1.272 5.292 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.622 -2.871 5.227 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.360 -1.908 6.668 1.00 1.00 H new ATOM 0 HE21 GLN A 19 0.954 -2.687 8.247 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.087 -4.097 8.023 1.00 1.00 H new ATOM 272 N TYR A 20 -0.898 -0.511 2.769 1.00 1.00 N ATOM 273 CA TYR A 20 -2.208 -0.380 2.119 1.00 1.00 C ATOM 274 C TYR A 20 -2.189 -0.749 0.626 1.00 1.00 C ATOM 275 O TYR A 20 -3.091 -1.433 0.143 1.00 1.00 O ATOM 276 CB TYR A 20 -2.716 1.059 2.284 1.00 1.00 C ATOM 277 CG TYR A 20 -3.598 1.279 3.495 1.00 1.00 C ATOM 278 CD1 TYR A 20 -4.922 0.798 3.476 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.119 1.989 4.614 1.00 1.00 C ATOM 280 CE1 TYR A 20 -5.784 1.054 4.557 1.00 1.00 C ATOM 281 CE2 TYR A 20 -3.980 2.253 5.697 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.317 1.798 5.664 1.00 1.00 C ATOM 283 OH TYR A 20 -6.166 2.097 6.683 1.00 1.00 O ATOM 0 H TYR A 20 -0.575 0.356 3.197 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.876 -1.089 2.609 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -1.858 1.728 2.349 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.272 1.339 1.389 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.276 0.231 2.628 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.095 2.330 4.641 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -6.798 0.684 4.541 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -3.618 2.803 6.553 1.00 1.00 H new ATOM 0 HH TYR A 20 -5.688 2.612 7.366 1.00 1.00 H new ATOM 293 N ALA A 21 -1.172 -0.304 -0.116 1.00 1.00 N ATOM 294 CA ALA A 21 -0.990 -0.657 -1.520 1.00 1.00 C ATOM 295 C ALA A 21 -0.849 -2.180 -1.705 1.00 1.00 C ATOM 296 O ALA A 21 -1.492 -2.761 -2.583 1.00 1.00 O ATOM 297 CB ALA A 21 0.229 0.103 -2.052 1.00 1.00 C ATOM 0 H ALA A 21 -0.448 0.316 0.247 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.871 -0.367 -2.092 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.384 -0.147 -3.102 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.060 1.175 -1.955 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.112 -0.178 -1.478 1.00 1.00 H new ATOM 303 N ALA A 22 -0.053 -2.838 -0.849 1.00 1.00 N ATOM 304 CA ALA A 22 0.013 -4.296 -0.805 1.00 1.00 C ATOM 305 C ALA A 22 -1.336 -4.927 -0.415 1.00 1.00 C ATOM 306 O ALA A 22 -1.742 -5.886 -1.067 1.00 1.00 O ATOM 307 CB ALA A 22 1.156 -4.758 0.113 1.00 1.00 C ATOM 0 H ALA A 22 0.556 -2.374 -0.175 1.00 1.00 H new ATOM 0 HA ALA A 22 0.231 -4.650 -1.813 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.189 -5.847 0.133 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.104 -4.373 -0.264 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.987 -4.382 1.122 1.00 1.00 H new ATOM 313 N GLU A 23 -2.047 -4.384 0.586 1.00 1.00 N ATOM 314 CA GLU A 23 -3.393 -4.813 1.004 1.00 1.00 C ATOM 315 C GLU A 23 -4.375 -4.826 -0.185 1.00 1.00 C ATOM 316 O GLU A 23 -5.085 -5.810 -0.413 1.00 1.00 O ATOM 317 CB GLU A 23 -3.911 -3.907 2.138 1.00 1.00 C ATOM 318 CG GLU A 23 -5.111 -4.493 2.893 1.00 1.00 C ATOM 319 CD GLU A 23 -4.657 -5.367 4.065 1.00 1.00 C ATOM 320 OE1 GLU A 23 -4.285 -4.774 5.113 1.00 1.00 O ATOM 321 OE2 GLU A 23 -4.683 -6.607 3.882 1.00 1.00 O ATOM 0 H GLU A 23 -1.690 -3.609 1.145 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.323 -5.834 1.378 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.101 -3.725 2.845 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.192 -2.941 1.720 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.741 -3.684 3.262 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.720 -5.085 2.210 1.00 1.00 H new ATOM 328 N LEU A 24 -4.371 -3.760 -0.998 1.00 1.00 N ATOM 329 CA LEU A 24 -5.193 -3.670 -2.203 1.00 1.00 C ATOM 330 C LEU A 24 -4.868 -4.772 -3.221 1.00 1.00 C ATOM 331 O LEU A 24 -5.788 -5.402 -3.743 1.00 1.00 O ATOM 332 CB LEU A 24 -5.046 -2.279 -2.832 1.00 1.00 C ATOM 333 CG LEU A 24 -6.001 -2.124 -4.036 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.028 -1.022 -3.806 1.00 1.00 C ATOM 335 CD2 LEU A 24 -5.229 -1.877 -5.334 1.00 1.00 C ATOM 0 H LEU A 24 -3.794 -2.935 -0.834 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.231 -3.822 -1.906 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.263 -1.513 -2.088 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.016 -2.127 -3.156 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.540 -3.066 -4.135 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.680 -0.945 -4.676 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.624 -1.259 -2.925 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.515 -0.073 -3.652 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.931 -1.773 -6.161 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -4.641 -0.964 -5.240 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -4.564 -2.718 -5.527 1.00 1.00 H new ATOM 347 N ARG A 25 -3.581 -5.048 -3.486 1.00 1.00 N ATOM 348 CA ARG A 25 -3.176 -6.180 -4.340 1.00 1.00 C ATOM 349 C ARG A 25 -3.840 -7.488 -3.895 1.00 1.00 C ATOM 350 O ARG A 25 -4.222 -8.298 -4.735 1.00 1.00 O ATOM 351 CB ARG A 25 -1.636 -6.274 -4.405 1.00 1.00 C ATOM 352 CG ARG A 25 -1.096 -7.617 -4.934 1.00 1.00 C ATOM 353 CD ARG A 25 -0.847 -8.643 -3.808 1.00 1.00 C ATOM 354 NE ARG A 25 -0.640 -10.005 -4.337 1.00 1.00 N ATOM 355 CZ ARG A 25 0.436 -10.467 -4.963 1.00 1.00 C ATOM 356 NH1 ARG A 25 1.495 -9.714 -5.139 1.00 1.00 N ATOM 357 NH2 ARG A 25 0.470 -11.698 -5.419 1.00 1.00 N ATOM 0 H ARG A 25 -2.800 -4.502 -3.121 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.531 -6.000 -5.355 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.263 -5.472 -5.041 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.232 -6.103 -3.407 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.806 -8.033 -5.649 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.165 -7.443 -5.474 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.027 -8.342 -3.230 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.696 -8.645 -3.125 1.00 1.00 H new ATOM 0 HE ARG A 25 -1.408 -10.664 -4.208 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.502 -8.755 -4.792 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.312 -10.088 -5.622 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.336 -12.311 -5.294 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.302 -12.042 -5.898 1.00 1.00 H new ATOM 371 N ARG A 26 -3.996 -7.698 -2.582 1.00 1.00 N ATOM 372 CA ARG A 26 -4.648 -8.893 -2.025 1.00 1.00 C ATOM 373 C ARG A 26 -6.142 -8.856 -2.319 1.00 1.00 C ATOM 374 O ARG A 26 -6.691 -9.845 -2.803 1.00 1.00 O ATOM 375 CB ARG A 26 -4.397 -9.055 -0.513 1.00 1.00 C ATOM 376 CG ARG A 26 -3.064 -8.456 -0.063 1.00 1.00 C ATOM 377 CD ARG A 26 -2.598 -8.915 1.313 1.00 1.00 C ATOM 378 NE ARG A 26 -1.493 -9.873 1.164 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.014 -10.691 2.087 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.535 -10.756 3.289 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.014 -11.454 1.800 1.00 1.00 N ATOM 0 H ARG A 26 -3.672 -7.041 -1.872 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.203 -9.761 -2.511 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.208 -8.578 0.038 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.418 -10.115 -0.258 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.299 -8.712 -0.796 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.151 -7.369 -0.060 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.273 -8.058 1.903 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.424 -9.378 1.852 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.046 -9.911 0.248 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.331 -10.166 3.533 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.144 -11.396 3.980 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.436 -11.413 0.872 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.391 -12.088 2.504 1.00 1.00 H new ATOM 395 N TYR A 27 -6.765 -7.692 -2.093 1.00 1.00 N ATOM 396 CA TYR A 27 -8.169 -7.422 -2.400 1.00 1.00 C ATOM 397 C TYR A 27 -8.541 -7.922 -3.794 1.00 1.00 C ATOM 398 O TYR A 27 -9.562 -8.573 -3.929 1.00 1.00 O ATOM 399 CB TYR A 27 -8.484 -5.925 -2.264 1.00 1.00 C ATOM 400 CG TYR A 27 -9.920 -5.629 -1.880 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.957 -5.733 -2.831 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.216 -5.247 -0.558 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.287 -5.458 -2.460 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.542 -4.965 -0.183 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.581 -5.071 -1.132 1.00 1.00 C ATOM 406 OH TYR A 27 -13.862 -4.804 -0.762 1.00 1.00 O ATOM 0 H TYR A 27 -6.289 -6.891 -1.679 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.773 -7.968 -1.675 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.822 -5.492 -1.515 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.262 -5.430 -3.210 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.730 -6.024 -3.846 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.423 -5.170 0.171 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -13.081 -5.542 -3.188 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.765 -4.667 0.831 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.884 -4.554 0.185 1.00 1.00 H new ATOM 416 N ILE A 28 -7.696 -7.683 -4.807 1.00 1.00 N ATOM 417 CA ILE A 28 -7.905 -8.123 -6.197 1.00 1.00 C ATOM 418 C ILE A 28 -8.140 -9.630 -6.300 1.00 1.00 C ATOM 419 O ILE A 28 -9.105 -10.058 -6.933 1.00 1.00 O ATOM 420 CB ILE A 28 -6.718 -7.675 -7.083 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.494 -6.144 -7.041 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.793 -8.228 -8.524 1.00 1.00 C ATOM 423 CD1 ILE A 28 -7.755 -5.280 -6.914 1.00 1.00 C ATOM 0 H ILE A 28 -6.826 -7.166 -4.681 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.814 -7.645 -6.563 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.830 -8.127 -6.642 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -5.837 -5.917 -6.202 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -5.966 -5.850 -7.948 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.932 -7.877 -9.093 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.790 -9.318 -8.496 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.709 -7.879 -9.000 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -7.474 -4.227 -6.895 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -8.410 -5.465 -7.765 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -8.278 -5.533 -5.992 1.00 1.00 H new ATOM 435 N ASN A 29 -7.288 -10.431 -5.654 1.00 1.00 N ATOM 436 CA ASN A 29 -7.462 -11.878 -5.571 1.00 1.00 C ATOM 437 C ASN A 29 -8.804 -12.222 -4.889 1.00 1.00 C ATOM 438 O ASN A 29 -9.598 -12.985 -5.436 1.00 1.00 O ATOM 439 CB ASN A 29 -6.225 -12.470 -4.862 1.00 1.00 C ATOM 440 CG ASN A 29 -5.998 -13.945 -5.162 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.589 -14.530 -6.054 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.056 -14.569 -4.485 1.00 1.00 N ATOM 0 H ASN A 29 -6.456 -10.090 -5.173 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.522 -12.330 -6.561 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.341 -11.907 -5.161 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.337 -12.340 -3.786 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -4.824 -15.537 -4.708 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.559 -14.084 -3.738 1.00 1.00 H new ATOM 449 N MET A 30 -9.102 -11.566 -3.757 1.00 1.00 N ATOM 450 CA MET A 30 -10.366 -11.702 -3.012 1.00 1.00 C ATOM 451 C MET A 30 -11.619 -11.116 -3.708 1.00 1.00 C ATOM 452 O MET A 30 -12.738 -11.394 -3.282 1.00 1.00 O ATOM 453 CB MET A 30 -10.194 -11.092 -1.609 1.00 1.00 C ATOM 454 CG MET A 30 -9.455 -12.039 -0.650 1.00 1.00 C ATOM 455 SD MET A 30 -7.687 -11.725 -0.397 1.00 1.00 S ATOM 456 CE MET A 30 -7.770 -10.203 0.587 1.00 1.00 C ATOM 0 H MET A 30 -8.455 -10.909 -3.322 1.00 1.00 H new ATOM 0 HA MET A 30 -10.564 -12.773 -2.958 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.643 -10.155 -1.687 1.00 1.00 H new ATOM 0 HB3 MET A 30 -11.174 -10.852 -1.196 1.00 1.00 H new ATOM 0 HG2 MET A 30 -9.950 -11.996 0.320 1.00 1.00 H new ATOM 0 HG3 MET A 30 -9.570 -13.057 -1.022 1.00 1.00 H new ATOM 0 HE1 MET A 30 -6.875 -10.119 1.203 1.00 1.00 H new ATOM 0 HE2 MET A 30 -7.834 -9.342 -0.079 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.651 -10.232 1.228 1.00 1.00 H new ATOM 466 N LEU A 31 -11.452 -10.349 -4.790 1.00 1.00 N ATOM 467 CA LEU A 31 -12.496 -9.764 -5.644 1.00 1.00 C ATOM 468 C LEU A 31 -12.592 -10.525 -6.980 1.00 1.00 C ATOM 469 O LEU A 31 -13.531 -10.318 -7.747 1.00 1.00 O ATOM 470 CB LEU A 31 -12.195 -8.244 -5.771 1.00 1.00 C ATOM 471 CG LEU A 31 -12.589 -7.483 -7.053 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.100 -7.347 -7.275 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.944 -6.087 -7.043 1.00 1.00 C ATOM 0 H LEU A 31 -10.518 -10.102 -5.117 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.490 -9.865 -5.209 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.686 -7.746 -4.935 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.121 -8.114 -5.634 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.217 -8.085 -7.882 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.284 -6.799 -8.199 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.548 -8.338 -7.346 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.544 -6.807 -6.438 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.223 -5.551 -7.950 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.291 -5.532 -6.171 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.859 -6.188 -7.001 1.00 1.00 H new ATOM 485 N THR A 32 -11.635 -11.425 -7.260 1.00 1.00 N ATOM 486 CA THR A 32 -11.507 -12.174 -8.519 1.00 1.00 C ATOM 487 C THR A 32 -11.364 -11.244 -9.745 1.00 1.00 C ATOM 488 O THR A 32 -11.516 -11.676 -10.885 1.00 1.00 O ATOM 489 CB THR A 32 -12.642 -13.224 -8.606 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.646 -13.999 -7.421 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.515 -14.220 -9.761 1.00 1.00 C ATOM 0 H THR A 32 -10.902 -11.659 -6.590 1.00 1.00 H new ATOM 0 HA THR A 32 -10.570 -12.732 -8.528 1.00 1.00 H new ATOM 0 HB THR A 32 -13.551 -12.643 -8.761 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.363 -14.665 -7.468 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.356 -14.914 -9.737 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.516 -13.681 -10.708 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.583 -14.776 -9.661 1.00 1.00 H new