USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 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 -153:sc= -0.0576 (180deg=-1.15) 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= -0.0321 X(o=-0.032,f=0) USER MOD Single : A 30 MET CE :methyl 163:sc=-0.00566 (180deg=-0.219) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.515 3.983 3.134 1.00 1.00 N ATOM 229 CA MET A 17 0.712 3.624 1.964 1.00 1.00 C ATOM 230 C MET A 17 1.182 2.310 1.329 1.00 1.00 C ATOM 231 O MET A 17 0.360 1.579 0.782 1.00 1.00 O ATOM 232 CB MET A 17 0.737 4.785 0.960 1.00 1.00 C ATOM 233 CG MET A 17 -0.654 5.122 0.412 1.00 1.00 C ATOM 234 SD MET A 17 -1.138 4.166 -1.050 1.00 1.00 S ATOM 235 CE MET A 17 -2.775 3.566 -0.563 1.00 1.00 C ATOM 0 HA MET A 17 -0.317 3.453 2.281 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.157 5.668 1.442 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.398 4.529 0.131 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.390 4.957 1.199 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.686 6.183 0.164 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.990 2.633 -1.084 1.00 1.00 H new ATOM 0 HE2 MET A 17 -2.794 3.394 0.513 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.528 4.310 -0.825 1.00 1.00 H new ATOM 245 N ALA A 18 2.464 1.954 1.503 1.00 1.00 N ATOM 246 CA ALA A 18 3.022 0.668 1.097 1.00 1.00 C ATOM 247 C ALA A 18 2.221 -0.520 1.661 1.00 1.00 C ATOM 248 O ALA A 18 2.014 -1.506 0.955 1.00 1.00 O ATOM 249 CB ALA A 18 4.494 0.609 1.529 1.00 1.00 C ATOM 0 H ALA A 18 3.151 2.569 1.939 1.00 1.00 H new ATOM 0 HA ALA A 18 2.956 0.585 0.012 1.00 1.00 H new ATOM 0 HB1 ALA A 18 4.923 -0.348 1.231 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.046 1.418 1.051 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.560 0.715 2.612 1.00 1.00 H new ATOM 255 N GLN A 19 1.715 -0.413 2.900 1.00 1.00 N ATOM 256 CA GLN A 19 0.872 -1.428 3.539 1.00 1.00 C ATOM 257 C GLN A 19 -0.460 -1.595 2.795 1.00 1.00 C ATOM 258 O GLN A 19 -0.781 -2.697 2.353 1.00 1.00 O ATOM 259 CB GLN A 19 0.660 -1.063 5.026 1.00 1.00 C ATOM 260 CG GLN A 19 1.293 -2.069 5.999 1.00 1.00 C ATOM 261 CD GLN A 19 0.286 -3.105 6.478 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.504 -2.860 7.374 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.260 -4.296 5.914 1.00 1.00 N ATOM 0 H GLN A 19 1.886 0.398 3.494 1.00 1.00 H new ATOM 0 HA GLN A 19 1.378 -2.392 3.490 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.080 -0.075 5.213 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.409 -0.998 5.227 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.127 -2.572 5.510 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.702 -1.536 6.857 1.00 1.00 H new ATOM 0 HE21 GLN A 19 0.913 -4.519 5.163 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.413 -4.995 6.229 1.00 1.00 H new ATOM 272 N TYR A 20 -1.215 -0.503 2.621 1.00 1.00 N ATOM 273 CA TYR A 20 -2.471 -0.485 1.865 1.00 1.00 C ATOM 274 C TYR A 20 -2.287 -0.924 0.407 1.00 1.00 C ATOM 275 O TYR A 20 -3.103 -1.681 -0.112 1.00 1.00 O ATOM 276 CB TYR A 20 -3.080 0.921 1.894 1.00 1.00 C ATOM 277 CG TYR A 20 -4.154 1.136 2.940 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.814 1.290 4.298 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.502 1.208 2.537 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.825 1.534 5.249 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.513 1.458 3.481 1.00 1.00 C ATOM 282 CZ TYR A 20 -6.174 1.628 4.841 1.00 1.00 C ATOM 283 OH TYR A 20 -7.145 1.896 5.755 1.00 1.00 O ATOM 0 H TYR A 20 -0.965 0.407 3.008 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.140 -1.199 2.345 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.281 1.643 2.063 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.502 1.137 0.913 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.782 1.221 4.609 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.760 1.070 1.497 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -4.568 1.649 6.292 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.545 1.520 3.167 1.00 1.00 H new ATOM 0 HH TYR A 20 -8.016 1.927 5.307 1.00 1.00 H new ATOM 293 N ALA A 21 -1.225 -0.470 -0.264 1.00 1.00 N ATOM 294 CA ALA A 21 -0.914 -0.877 -1.631 1.00 1.00 C ATOM 295 C ALA A 21 -0.664 -2.394 -1.716 1.00 1.00 C ATOM 296 O ALA A 21 -1.179 -3.060 -2.617 1.00 1.00 O ATOM 297 CB ALA A 21 0.286 -0.066 -2.138 1.00 1.00 C ATOM 0 H ALA A 21 -0.556 0.192 0.130 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.769 -0.669 -2.275 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.523 -0.366 -3.159 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.041 0.996 -2.119 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.147 -0.251 -1.496 1.00 1.00 H new ATOM 303 N ALA A 22 0.076 -2.953 -0.746 1.00 1.00 N ATOM 304 CA ALA A 22 0.262 -4.395 -0.627 1.00 1.00 C ATOM 305 C ALA A 22 -1.050 -5.123 -0.294 1.00 1.00 C ATOM 306 O ALA A 22 -1.266 -6.216 -0.809 1.00 1.00 O ATOM 307 CB ALA A 22 1.343 -4.699 0.418 1.00 1.00 C ATOM 0 H ALA A 22 0.558 -2.414 -0.027 1.00 1.00 H new ATOM 0 HA ALA A 22 0.590 -4.771 -1.596 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.476 -5.778 0.501 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.283 -4.240 0.113 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.039 -4.296 1.384 1.00 1.00 H new ATOM 313 N GLU A 23 -1.927 -4.525 0.528 1.00 1.00 N ATOM 314 CA GLU A 23 -3.263 -5.042 0.845 1.00 1.00 C ATOM 315 C GLU A 23 -4.157 -5.099 -0.400 1.00 1.00 C ATOM 316 O GLU A 23 -4.708 -6.160 -0.690 1.00 1.00 O ATOM 317 CB GLU A 23 -3.917 -4.233 1.977 1.00 1.00 C ATOM 318 CG GLU A 23 -5.208 -4.889 2.500 1.00 1.00 C ATOM 319 CD GLU A 23 -6.447 -4.049 2.166 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.777 -3.160 2.983 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.040 -4.300 1.095 1.00 1.00 O ATOM 0 H GLU A 23 -1.719 -3.646 1.002 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.144 -6.066 1.200 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.209 -4.126 2.799 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.143 -3.229 1.618 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.314 -5.882 2.064 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.138 -5.020 3.580 1.00 1.00 H new ATOM 328 N LEU A 24 -4.236 -4.010 -1.178 1.00 1.00 N ATOM 329 CA LEU A 24 -4.993 -3.939 -2.430 1.00 1.00 C ATOM 330 C LEU A 24 -4.646 -5.112 -3.351 1.00 1.00 C ATOM 331 O LEU A 24 -5.560 -5.783 -3.817 1.00 1.00 O ATOM 332 CB LEU A 24 -4.753 -2.586 -3.120 1.00 1.00 C ATOM 333 CG LEU A 24 -5.416 -2.465 -4.517 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.672 -1.592 -4.492 1.00 1.00 C ATOM 335 CD2 LEU A 24 -4.417 -1.942 -5.554 1.00 1.00 C ATOM 0 H LEU A 24 -3.764 -3.136 -0.947 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.055 -4.016 -2.199 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.132 -1.790 -2.479 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.680 -2.428 -3.223 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.727 -3.469 -4.806 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.098 -1.539 -5.494 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.403 -2.025 -3.809 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.411 -0.589 -4.155 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.907 -1.866 -6.525 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -4.059 -0.958 -5.250 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.574 -2.629 -5.625 1.00 1.00 H new ATOM 347 N ARG A 25 -3.357 -5.410 -3.581 1.00 1.00 N ATOM 348 CA ARG A 25 -2.932 -6.590 -4.362 1.00 1.00 C ATOM 349 C ARG A 25 -3.663 -7.871 -3.933 1.00 1.00 C ATOM 350 O ARG A 25 -4.066 -8.666 -4.781 1.00 1.00 O ATOM 351 CB ARG A 25 -1.400 -6.739 -4.282 1.00 1.00 C ATOM 352 CG ARG A 25 -0.900 -8.127 -4.720 1.00 1.00 C ATOM 353 CD ARG A 25 0.630 -8.207 -4.723 1.00 1.00 C ATOM 354 NE ARG A 25 1.090 -9.609 -4.775 1.00 1.00 N ATOM 355 CZ ARG A 25 2.281 -10.089 -4.423 1.00 1.00 C ATOM 356 NH1 ARG A 25 3.266 -9.327 -4.001 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.511 -11.378 -4.484 1.00 1.00 N ATOM 0 H ARG A 25 -2.582 -4.845 -3.234 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.211 -6.430 -5.403 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -0.935 -5.978 -4.909 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.076 -6.550 -3.258 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.302 -8.886 -4.049 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.277 -8.351 -5.718 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.024 -7.660 -5.580 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.024 -7.725 -3.828 1.00 1.00 H new ATOM 0 HE ARG A 25 0.415 -10.291 -5.122 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.136 -8.318 -3.931 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.160 -9.745 -3.743 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.778 -12.012 -4.801 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.423 -11.747 -4.215 1.00 1.00 H new ATOM 371 N ARG A 26 -3.826 -8.072 -2.623 1.00 1.00 N ATOM 372 CA ARG A 26 -4.523 -9.220 -2.027 1.00 1.00 C ATOM 373 C ARG A 26 -6.034 -9.072 -2.205 1.00 1.00 C ATOM 374 O ARG A 26 -6.704 -10.020 -2.611 1.00 1.00 O ATOM 375 CB ARG A 26 -4.167 -9.383 -0.534 1.00 1.00 C ATOM 376 CG ARG A 26 -2.765 -8.861 -0.174 1.00 1.00 C ATOM 377 CD ARG A 26 -2.185 -9.470 1.095 1.00 1.00 C ATOM 378 NE ARG A 26 -1.813 -10.872 0.851 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.432 -11.768 1.746 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.301 -11.450 3.012 1.00 1.00 N ATOM 381 NH2 ARG A 26 -1.178 -13.000 1.371 1.00 1.00 N ATOM 0 H ARG A 26 -3.466 -7.422 -1.924 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.193 -10.120 -2.546 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.907 -8.855 0.067 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.233 -10.438 -0.267 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.089 -9.064 -1.004 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.810 -7.778 -0.057 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.311 -8.903 1.415 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.915 -9.413 1.903 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.853 -11.189 -0.118 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.494 -10.497 3.321 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.006 -12.155 3.687 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -1.275 -13.265 0.391 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.884 -13.692 2.060 1.00 1.00 H new ATOM 395 N TYR A 27 -6.542 -7.864 -1.941 1.00 1.00 N ATOM 396 CA TYR A 27 -7.937 -7.479 -2.107 1.00 1.00 C ATOM 397 C TYR A 27 -8.440 -7.777 -3.513 1.00 1.00 C ATOM 398 O TYR A 27 -9.465 -8.424 -3.620 1.00 1.00 O ATOM 399 CB TYR A 27 -8.140 -5.998 -1.759 1.00 1.00 C ATOM 400 CG TYR A 27 -9.515 -5.691 -1.196 1.00 1.00 C ATOM 401 CD1 TYR A 27 -9.888 -6.262 0.036 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.401 -4.818 -1.862 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.132 -5.962 0.611 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.643 -4.492 -1.275 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.003 -5.058 -0.029 1.00 1.00 C ATOM 406 OH TYR A 27 -13.163 -4.714 0.594 1.00 1.00 O ATOM 0 H TYR A 27 -5.964 -7.100 -1.592 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.526 -8.080 -1.414 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.384 -5.696 -1.034 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -7.981 -5.397 -2.655 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.212 -6.935 0.542 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.129 -4.400 -2.820 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.422 -6.424 1.543 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.317 -3.812 -1.776 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.661 -4.082 0.034 1.00 1.00 H new ATOM 416 N ILE A 28 -7.705 -7.387 -4.564 1.00 1.00 N ATOM 417 CA ILE A 28 -7.993 -7.658 -5.983 1.00 1.00 C ATOM 418 C ILE A 28 -8.280 -9.149 -6.196 1.00 1.00 C ATOM 419 O ILE A 28 -9.349 -9.509 -6.694 1.00 1.00 O ATOM 420 CB ILE A 28 -6.809 -7.171 -6.856 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.705 -5.628 -6.829 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.892 -7.613 -8.330 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.391 -5.118 -7.434 1.00 1.00 C ATOM 0 H ILE A 28 -6.849 -6.846 -4.443 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.886 -7.110 -6.285 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.928 -7.637 -6.415 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.544 -5.201 -7.378 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.787 -5.279 -5.800 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.027 -7.232 -8.873 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.903 -8.702 -8.383 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.804 -7.218 -8.777 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.369 -4.029 -7.390 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.550 -5.521 -6.870 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.319 -5.441 -8.473 1.00 1.00 H new ATOM 435 N ASN A 29 -7.349 -10.020 -5.788 1.00 1.00 N ATOM 436 CA ASN A 29 -7.537 -11.467 -5.863 1.00 1.00 C ATOM 437 C ASN A 29 -8.791 -11.910 -5.087 1.00 1.00 C ATOM 438 O ASN A 29 -9.566 -12.727 -5.579 1.00 1.00 O ATOM 439 CB ASN A 29 -6.262 -12.168 -5.361 1.00 1.00 C ATOM 440 CG ASN A 29 -6.185 -13.606 -5.849 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.453 -13.927 -6.768 1.00 1.00 O ATOM 442 ND2 ASN A 29 -6.941 -14.509 -5.261 1.00 1.00 N ATOM 0 H ASN A 29 -6.449 -9.739 -5.399 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.705 -11.758 -6.900 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.385 -11.619 -5.704 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.242 -12.151 -4.271 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -6.914 -15.479 -5.575 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -7.553 -14.239 -4.491 1.00 1.00 H new ATOM 449 N MET A 30 -9.014 -11.345 -3.893 1.00 1.00 N ATOM 450 CA MET A 30 -10.189 -11.591 -3.045 1.00 1.00 C ATOM 451 C MET A 30 -11.497 -10.928 -3.544 1.00 1.00 C ATOM 452 O MET A 30 -12.580 -11.213 -3.033 1.00 1.00 O ATOM 453 CB MET A 30 -9.864 -11.110 -1.622 1.00 1.00 C ATOM 454 CG MET A 30 -10.600 -11.945 -0.567 1.00 1.00 C ATOM 455 SD MET A 30 -9.631 -13.316 0.123 1.00 1.00 S ATOM 456 CE MET A 30 -8.441 -12.363 1.109 1.00 1.00 C ATOM 0 H MET A 30 -8.360 -10.682 -3.477 1.00 1.00 H new ATOM 0 HA MET A 30 -10.385 -12.663 -3.077 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.789 -11.172 -1.452 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.143 -10.062 -1.518 1.00 1.00 H new ATOM 0 HG2 MET A 30 -10.907 -11.289 0.247 1.00 1.00 H new ATOM 0 HG3 MET A 30 -11.510 -12.348 -1.012 1.00 1.00 H new ATOM 0 HE1 MET A 30 -7.961 -13.020 1.834 1.00 1.00 H new ATOM 0 HE2 MET A 30 -7.685 -11.934 0.452 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.962 -11.562 1.634 1.00 1.00 H new ATOM 466 N LEU A 31 -11.404 -10.060 -4.552 1.00 1.00 N ATOM 467 CA LEU A 31 -12.476 -9.323 -5.226 1.00 1.00 C ATOM 468 C LEU A 31 -12.790 -9.975 -6.583 1.00 1.00 C ATOM 469 O LEU A 31 -13.832 -9.706 -7.175 1.00 1.00 O ATOM 470 CB LEU A 31 -12.039 -7.833 -5.292 1.00 1.00 C ATOM 471 CG LEU A 31 -12.527 -6.962 -6.458 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.027 -6.659 -6.405 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.740 -5.642 -6.530 1.00 1.00 C ATOM 0 H LEU A 31 -10.494 -9.834 -4.955 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.420 -9.360 -4.683 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.362 -7.355 -4.367 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -10.949 -7.810 -5.299 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.346 -7.550 -7.358 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.303 -6.040 -7.258 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.588 -7.593 -6.437 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.259 -6.128 -5.481 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.107 -5.045 -7.365 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -11.874 -5.088 -5.601 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.681 -5.857 -6.675 1.00 1.00 H new ATOM 485 N THR A 32 -11.934 -10.891 -7.066 1.00 1.00 N ATOM 486 CA THR A 32 -12.070 -11.555 -8.374 1.00 1.00 C ATOM 487 C THR A 32 -12.131 -10.534 -9.529 1.00 1.00 C ATOM 488 O THR A 32 -12.704 -10.802 -10.586 1.00 1.00 O ATOM 489 CB THR A 32 -13.266 -12.538 -8.353 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.306 -13.233 -7.121 1.00 1.00 O ATOM 491 CG2 THR A 32 -13.209 -13.599 -9.454 1.00 1.00 C ATOM 0 H THR A 32 -11.111 -11.197 -6.547 1.00 1.00 H new ATOM 0 HA THR A 32 -11.176 -12.149 -8.564 1.00 1.00 H new ATOM 0 HB THR A 32 -14.148 -11.917 -8.508 1.00 1.00 H new ATOM 0 HG1 THR A 32 -14.067 -13.850 -7.118 1.00 1.00 H new ATOM 0 HG21 THR A 32 -14.079 -14.251 -9.376 1.00 1.00 H new ATOM 0 HG22 THR A 32 -13.207 -13.112 -10.429 1.00 1.00 H new ATOM 0 HG23 THR A 32 -12.301 -14.191 -9.342 1.00 1.00 H new