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= -0.061 K(o=-0.061,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 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl -157:sc= -0.0669 (180deg=-0.448) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.861 4.153 2.337 1.00 1.00 N ATOM 229 CA MET A 17 0.945 3.621 1.321 1.00 1.00 C ATOM 230 C MET A 17 1.351 2.222 0.832 1.00 1.00 C ATOM 231 O MET A 17 0.497 1.462 0.384 1.00 1.00 O ATOM 232 CB MET A 17 0.813 4.617 0.152 1.00 1.00 C ATOM 233 CG MET A 17 -0.637 4.738 -0.341 1.00 1.00 C ATOM 234 SD MET A 17 -0.989 3.889 -1.905 1.00 1.00 S ATOM 235 CE MET A 17 -0.791 5.276 -3.060 1.00 1.00 C ATOM 0 HA MET A 17 -0.032 3.501 1.789 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.171 5.597 0.468 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.450 4.295 -0.672 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.300 4.341 0.428 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.879 5.795 -0.456 1.00 1.00 H new ATOM 0 HE1 MET A 17 -0.973 4.931 -4.078 1.00 1.00 H new ATOM 0 HE2 MET A 17 -1.504 6.062 -2.810 1.00 1.00 H new ATOM 0 HE3 MET A 17 0.223 5.669 -2.986 1.00 1.00 H new ATOM 245 N ALA A 18 2.624 1.841 1.015 1.00 1.00 N ATOM 246 CA ALA A 18 3.129 0.485 0.817 1.00 1.00 C ATOM 247 C ALA A 18 2.316 -0.580 1.583 1.00 1.00 C ATOM 248 O ALA A 18 2.132 -1.680 1.065 1.00 1.00 O ATOM 249 CB ALA A 18 4.609 0.467 1.222 1.00 1.00 C ATOM 0 H ALA A 18 3.349 2.493 1.314 1.00 1.00 H new ATOM 0 HA ALA A 18 3.021 0.219 -0.235 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.012 -0.536 1.084 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.165 1.170 0.601 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.703 0.755 2.269 1.00 1.00 H new ATOM 255 N GLN A 19 1.783 -0.248 2.768 1.00 1.00 N ATOM 256 CA GLN A 19 0.919 -1.126 3.566 1.00 1.00 C ATOM 257 C GLN A 19 -0.440 -1.344 2.878 1.00 1.00 C ATOM 258 O GLN A 19 -0.806 -2.481 2.572 1.00 1.00 O ATOM 259 CB GLN A 19 0.771 -0.525 4.983 1.00 1.00 C ATOM 260 CG GLN A 19 1.323 -1.424 6.101 1.00 1.00 C ATOM 261 CD GLN A 19 0.295 -2.380 6.703 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.907 -2.207 6.608 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.734 -3.411 7.397 1.00 1.00 N ATOM 0 H GLN A 19 1.945 0.659 3.207 1.00 1.00 H new ATOM 0 HA GLN A 19 1.374 -2.112 3.653 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.285 0.436 5.015 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.284 -0.329 5.175 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.155 -2.006 5.706 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.724 -0.793 6.894 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.737 -3.574 7.489 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.071 -4.046 7.842 1.00 1.00 H new ATOM 272 N TYR A 20 -1.157 -0.249 2.583 1.00 1.00 N ATOM 273 CA TYR A 20 -2.425 -0.270 1.847 1.00 1.00 C ATOM 274 C TYR A 20 -2.294 -0.972 0.498 1.00 1.00 C ATOM 275 O TYR A 20 -3.103 -1.845 0.197 1.00 1.00 O ATOM 276 CB TYR A 20 -2.963 1.153 1.636 1.00 1.00 C ATOM 277 CG TYR A 20 -3.967 1.583 2.684 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.266 1.032 2.674 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.606 2.527 3.662 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.198 1.407 3.663 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.535 2.909 4.646 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.826 2.337 4.658 1.00 1.00 C ATOM 283 OH TYR A 20 -6.692 2.668 5.650 1.00 1.00 O ATOM 0 H TYR A 20 -0.865 0.690 2.855 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.130 -0.835 2.457 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.127 1.852 1.637 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.428 1.214 0.652 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.546 0.323 1.909 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.616 2.958 3.657 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.192 0.985 3.660 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.261 3.640 5.393 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.271 3.320 6.248 1.00 1.00 H new ATOM 293 N ALA A 21 -1.280 -0.611 -0.298 1.00 1.00 N ATOM 294 CA ALA A 21 -1.006 -1.207 -1.601 1.00 1.00 C ATOM 295 C ALA A 21 -0.840 -2.732 -1.509 1.00 1.00 C ATOM 296 O ALA A 21 -1.354 -3.457 -2.364 1.00 1.00 O ATOM 297 CB ALA A 21 0.246 -0.547 -2.188 1.00 1.00 C ATOM 0 H ALA A 21 -0.616 0.120 -0.044 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.857 -1.030 -2.259 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.464 -0.983 -3.163 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.075 0.524 -2.299 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.091 -0.712 -1.520 1.00 1.00 H new ATOM 303 N ALA A 22 -0.167 -3.218 -0.452 1.00 1.00 N ATOM 304 CA ALA A 22 -0.049 -4.640 -0.167 1.00 1.00 C ATOM 305 C ALA A 22 -1.431 -5.273 0.017 1.00 1.00 C ATOM 306 O ALA A 22 -1.786 -6.129 -0.791 1.00 1.00 O ATOM 307 CB ALA A 22 0.864 -4.889 1.042 1.00 1.00 C ATOM 0 H ALA A 22 0.310 -2.624 0.226 1.00 1.00 H new ATOM 0 HA ALA A 22 0.419 -5.124 -1.024 1.00 1.00 H new ATOM 0 HB1 ALA A 22 0.933 -5.960 1.231 1.00 1.00 H new ATOM 0 HB2 ALA A 22 1.858 -4.492 0.835 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.450 -4.392 1.919 1.00 1.00 H new ATOM 313 N GLU A 23 -2.209 -4.848 1.031 1.00 1.00 N ATOM 314 CA GLU A 23 -3.567 -5.362 1.279 1.00 1.00 C ATOM 315 C GLU A 23 -4.425 -5.273 0.007 1.00 1.00 C ATOM 316 O GLU A 23 -5.009 -6.279 -0.386 1.00 1.00 O ATOM 317 CB GLU A 23 -4.251 -4.676 2.478 1.00 1.00 C ATOM 318 CG GLU A 23 -5.610 -5.341 2.833 1.00 1.00 C ATOM 319 CD GLU A 23 -5.652 -6.135 4.151 1.00 1.00 C ATOM 320 OE1 GLU A 23 -4.653 -6.844 4.411 1.00 1.00 O ATOM 321 OE2 GLU A 23 -6.730 -6.129 4.805 1.00 1.00 O ATOM 0 H GLU A 23 -1.912 -4.138 1.701 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.468 -6.414 1.548 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.590 -4.717 3.344 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.412 -3.622 2.249 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -6.372 -4.563 2.877 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.887 -6.012 2.020 1.00 1.00 H new ATOM 328 N LEU A 24 -4.442 -4.123 -0.683 1.00 1.00 N ATOM 329 CA LEU A 24 -5.130 -3.909 -1.960 1.00 1.00 C ATOM 330 C LEU A 24 -4.782 -4.980 -2.998 1.00 1.00 C ATOM 331 O LEU A 24 -5.700 -5.556 -3.578 1.00 1.00 O ATOM 332 CB LEU A 24 -4.867 -2.476 -2.467 1.00 1.00 C ATOM 333 CG LEU A 24 -5.038 -2.260 -3.994 1.00 1.00 C ATOM 334 CD1 LEU A 24 -5.853 -1.004 -4.297 1.00 1.00 C ATOM 335 CD2 LEU A 24 -3.673 -2.148 -4.686 1.00 1.00 C ATOM 0 H LEU A 24 -3.959 -3.288 -0.353 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.202 -4.012 -1.792 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.541 -1.796 -1.945 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.851 -2.193 -2.190 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.573 -3.128 -4.378 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.952 -0.886 -5.376 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.843 -1.096 -3.850 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.347 -0.133 -3.881 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -3.819 -1.997 -5.756 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -3.123 -1.303 -4.272 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.106 -3.065 -4.523 1.00 1.00 H new ATOM 347 N ARG A 25 -3.497 -5.270 -3.245 1.00 1.00 N ATOM 348 CA ARG A 25 -3.090 -6.317 -4.195 1.00 1.00 C ATOM 349 C ARG A 25 -3.749 -7.661 -3.859 1.00 1.00 C ATOM 350 O ARG A 25 -4.195 -8.373 -4.759 1.00 1.00 O ATOM 351 CB ARG A 25 -1.550 -6.399 -4.233 1.00 1.00 C ATOM 352 CG ARG A 25 -1.026 -7.714 -4.830 1.00 1.00 C ATOM 353 CD ARG A 25 0.502 -7.724 -4.914 1.00 1.00 C ATOM 354 NE ARG A 25 1.015 -9.103 -5.025 1.00 1.00 N ATOM 355 CZ ARG A 25 2.249 -9.518 -4.771 1.00 1.00 C ATOM 356 NH1 ARG A 25 3.197 -8.683 -4.409 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.554 -10.792 -4.886 1.00 1.00 N ATOM 0 H ARG A 25 -2.716 -4.791 -2.797 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.438 -6.058 -5.195 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.163 -5.564 -4.816 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.162 -6.288 -3.220 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.363 -8.552 -4.219 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.447 -7.856 -5.825 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.826 -7.141 -5.776 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.922 -7.246 -4.029 1.00 1.00 H new ATOM 0 HE ARG A 25 0.349 -9.813 -5.330 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.992 -7.688 -4.317 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.137 -9.030 -4.220 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.841 -11.463 -5.171 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.504 -11.109 -4.690 1.00 1.00 H new ATOM 371 N ARG A 26 -3.817 -8.001 -2.566 1.00 1.00 N ATOM 372 CA ARG A 26 -4.464 -9.227 -2.071 1.00 1.00 C ATOM 373 C ARG A 26 -5.981 -9.133 -2.250 1.00 1.00 C ATOM 374 O ARG A 26 -6.594 -10.061 -2.773 1.00 1.00 O ATOM 375 CB ARG A 26 -4.095 -9.541 -0.602 1.00 1.00 C ATOM 376 CG ARG A 26 -2.771 -8.922 -0.136 1.00 1.00 C ATOM 377 CD ARG A 26 -2.159 -9.544 1.118 1.00 1.00 C ATOM 378 NE ARG A 26 -1.105 -10.509 0.760 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.538 -11.404 1.554 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.903 -11.541 2.806 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.412 -12.183 1.094 1.00 1.00 N ATOM 0 H ARG A 26 -3.420 -7.426 -1.823 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.088 -10.058 -2.668 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.896 -9.185 0.045 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.041 -10.622 -0.477 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.048 -8.999 -0.948 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.932 -7.860 0.048 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.742 -8.761 1.752 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.935 -10.044 1.698 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.776 -10.485 -0.205 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.640 -10.950 3.190 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.450 -12.239 3.396 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.715 -12.100 0.124 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.848 -12.872 1.707 1.00 1.00 H new ATOM 395 N TYR A 27 -6.556 -7.990 -1.857 1.00 1.00 N ATOM 396 CA TYR A 27 -7.967 -7.643 -1.973 1.00 1.00 C ATOM 397 C TYR A 27 -8.447 -7.804 -3.407 1.00 1.00 C ATOM 398 O TYR A 27 -9.401 -8.528 -3.614 1.00 1.00 O ATOM 399 CB TYR A 27 -8.231 -6.218 -1.462 1.00 1.00 C ATOM 400 CG TYR A 27 -9.652 -5.993 -0.979 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.660 -5.577 -1.873 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.956 -6.181 0.383 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.959 -5.312 -1.393 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.252 -5.918 0.867 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.253 -5.462 -0.020 1.00 1.00 C ATOM 406 OH TYR A 27 -13.492 -5.134 0.440 1.00 1.00 O ATOM 0 H TYR A 27 -6.012 -7.243 -1.425 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.534 -8.331 -1.347 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.541 -6.001 -0.646 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.012 -5.509 -2.261 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.437 -5.462 -2.923 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.190 -6.529 1.061 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.731 -4.993 -2.077 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.480 -6.064 1.912 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.536 -5.295 1.406 1.00 1.00 H new ATOM 416 N ILE A 28 -7.761 -7.208 -4.392 1.00 1.00 N ATOM 417 CA ILE A 28 -8.028 -7.335 -5.830 1.00 1.00 C ATOM 418 C ILE A 28 -8.237 -8.797 -6.237 1.00 1.00 C ATOM 419 O ILE A 28 -9.263 -9.125 -6.837 1.00 1.00 O ATOM 420 CB ILE A 28 -6.892 -6.659 -6.639 1.00 1.00 C ATOM 421 CG1 ILE A 28 -7.142 -5.134 -6.676 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.770 -7.265 -8.048 1.00 1.00 C ATOM 423 CD1 ILE A 28 -6.083 -4.347 -7.459 1.00 1.00 C ATOM 0 H ILE A 28 -6.968 -6.596 -4.198 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.960 -6.818 -6.060 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.936 -6.843 -6.149 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -8.120 -4.947 -7.119 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.178 -4.757 -5.654 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.964 -6.769 -8.589 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.552 -8.330 -7.968 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.708 -7.126 -8.586 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -6.329 -3.285 -7.438 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -5.105 -4.501 -7.004 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -6.062 -4.694 -8.492 1.00 1.00 H new ATOM 435 N ASN A 29 -7.273 -9.666 -5.911 1.00 1.00 N ATOM 436 CA ASN A 29 -7.348 -11.089 -6.219 1.00 1.00 C ATOM 437 C ASN A 29 -8.562 -11.736 -5.527 1.00 1.00 C ATOM 438 O ASN A 29 -9.331 -12.449 -6.164 1.00 1.00 O ATOM 439 CB ASN A 29 -6.015 -11.743 -5.822 1.00 1.00 C ATOM 440 CG ASN A 29 -5.853 -13.107 -6.470 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.688 -13.222 -7.672 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.870 -14.174 -5.698 1.00 1.00 N ATOM 0 H ASN A 29 -6.418 -9.396 -5.425 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.500 -11.241 -7.288 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.188 -11.097 -6.118 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -5.967 -11.845 -4.738 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.745 -15.101 -6.106 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -6.008 -14.074 -4.692 1.00 1.00 H new ATOM 449 N MET A 30 -8.770 -11.415 -4.244 1.00 1.00 N ATOM 450 CA MET A 30 -9.929 -11.805 -3.427 1.00 1.00 C ATOM 451 C MET A 30 -11.273 -11.185 -3.860 1.00 1.00 C ATOM 452 O MET A 30 -12.324 -11.672 -3.454 1.00 1.00 O ATOM 453 CB MET A 30 -9.618 -11.444 -1.966 1.00 1.00 C ATOM 454 CG MET A 30 -8.946 -12.611 -1.235 1.00 1.00 C ATOM 455 SD MET A 30 -10.094 -13.692 -0.339 1.00 1.00 S ATOM 456 CE MET A 30 -10.622 -12.552 0.972 1.00 1.00 C ATOM 0 H MET A 30 -8.103 -10.848 -3.721 1.00 1.00 H new ATOM 0 HA MET A 30 -10.070 -12.877 -3.563 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.967 -10.570 -1.936 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.540 -11.173 -1.452 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.394 -13.209 -1.960 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.217 -12.211 -0.530 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.987 -13.123 1.826 1.00 1.00 H new ATOM 0 HE2 MET A 30 -9.777 -11.937 1.281 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.420 -11.911 0.597 1.00 1.00 H new ATOM 466 N LEU A 31 -11.248 -10.153 -4.703 1.00 1.00 N ATOM 467 CA LEU A 31 -12.384 -9.436 -5.282 1.00 1.00 C ATOM 468 C LEU A 31 -12.648 -9.923 -6.718 1.00 1.00 C ATOM 469 O LEU A 31 -13.695 -9.623 -7.286 1.00 1.00 O ATOM 470 CB LEU A 31 -12.077 -7.918 -5.146 1.00 1.00 C ATOM 471 CG LEU A 31 -12.656 -6.950 -6.183 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.169 -6.754 -6.080 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.963 -5.583 -6.091 1.00 1.00 C ATOM 0 H LEU A 31 -10.361 -9.766 -5.025 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.319 -9.634 -4.758 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.427 -7.598 -4.165 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -10.994 -7.799 -5.153 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.463 -7.415 -7.150 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.498 -6.055 -6.849 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.670 -7.711 -6.221 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.418 -6.356 -5.096 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.388 -4.909 -6.835 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.113 -5.165 -5.095 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.896 -5.703 -6.277 1.00 1.00 H new ATOM 485 N THR A 32 -11.735 -10.709 -7.310 1.00 1.00 N ATOM 486 CA THR A 32 -11.812 -11.177 -8.706 1.00 1.00 C ATOM 487 C THR A 32 -11.925 -10.001 -9.703 1.00 1.00 C ATOM 488 O THR A 32 -12.415 -10.166 -10.819 1.00 1.00 O ATOM 489 CB THR A 32 -12.941 -12.228 -8.851 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.922 -13.113 -7.751 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.817 -13.141 -10.074 1.00 1.00 C ATOM 0 H THR A 32 -10.904 -11.045 -6.823 1.00 1.00 H new ATOM 0 HA THR A 32 -10.878 -11.675 -8.966 1.00 1.00 H new ATOM 0 HB THR A 32 -13.847 -11.628 -8.932 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.640 -13.773 -7.850 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.651 -13.842 -10.091 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.832 -12.538 -10.982 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.879 -13.694 -10.022 1.00 1.00 H new