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 Set 1.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 MET CE :methyl -143:sc= -0.881 (180deg=-4.71!) 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 29 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.580 4.105 3.099 1.00 1.00 N ATOM 229 CA MET A 17 0.702 3.696 1.999 1.00 1.00 C ATOM 230 C MET A 17 1.191 2.406 1.326 1.00 1.00 C ATOM 231 O MET A 17 0.384 1.665 0.769 1.00 1.00 O ATOM 232 CB MET A 17 0.573 4.849 0.996 1.00 1.00 C ATOM 233 CG MET A 17 -0.744 4.811 0.209 1.00 1.00 C ATOM 234 SD MET A 17 -0.611 4.163 -1.482 1.00 1.00 S ATOM 235 CE MET A 17 -2.106 4.897 -2.208 1.00 1.00 C ATOM 0 HA MET A 17 -0.285 3.471 2.404 1.00 1.00 H new ATOM 0 HB2 MET A 17 0.645 5.797 1.529 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.409 4.812 0.298 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.461 4.202 0.760 1.00 1.00 H new ATOM 0 HG3 MET A 17 -1.152 5.821 0.164 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.185 4.601 -3.254 1.00 1.00 H new ATOM 0 HE2 MET A 17 -2.984 4.547 -1.665 1.00 1.00 H new ATOM 0 HE3 MET A 17 -2.047 5.983 -2.141 1.00 1.00 H new ATOM 245 N ALA A 18 2.487 2.087 1.460 1.00 1.00 N ATOM 246 CA ALA A 18 3.082 0.826 1.032 1.00 1.00 C ATOM 247 C ALA A 18 2.403 -0.403 1.661 1.00 1.00 C ATOM 248 O ALA A 18 2.287 -1.422 0.987 1.00 1.00 O ATOM 249 CB ALA A 18 4.583 0.859 1.342 1.00 1.00 C ATOM 0 H ALA A 18 3.164 2.722 1.882 1.00 1.00 H new ATOM 0 HA ALA A 18 2.928 0.722 -0.042 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.040 -0.079 1.027 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.047 1.687 0.806 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.730 0.992 2.414 1.00 1.00 H new ATOM 255 N GLN A 19 1.906 -0.301 2.905 1.00 1.00 N ATOM 256 CA GLN A 19 1.174 -1.370 3.594 1.00 1.00 C ATOM 257 C GLN A 19 -0.211 -1.575 2.960 1.00 1.00 C ATOM 258 O GLN A 19 -0.510 -2.653 2.449 1.00 1.00 O ATOM 259 CB GLN A 19 1.102 -1.045 5.105 1.00 1.00 C ATOM 260 CG GLN A 19 1.896 -2.031 5.979 1.00 1.00 C ATOM 261 CD GLN A 19 1.033 -3.174 6.502 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.600 -4.044 5.761 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.781 -3.221 7.798 1.00 1.00 N ATOM 0 H GLN A 19 2.005 0.544 3.468 1.00 1.00 H new ATOM 0 HA GLN A 19 1.702 -2.317 3.483 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.481 -0.037 5.271 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.059 -1.049 5.421 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.723 -2.441 5.399 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.332 -1.495 6.822 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.143 -2.494 8.415 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.224 -3.984 8.182 1.00 1.00 H new ATOM 272 N TYR A 20 -1.031 -0.517 2.913 1.00 1.00 N ATOM 273 CA TYR A 20 -2.349 -0.524 2.266 1.00 1.00 C ATOM 274 C TYR A 20 -2.291 -0.954 0.791 1.00 1.00 C ATOM 275 O TYR A 20 -3.102 -1.768 0.348 1.00 1.00 O ATOM 276 CB TYR A 20 -2.985 0.870 2.380 1.00 1.00 C ATOM 277 CG TYR A 20 -3.872 1.064 3.592 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.095 0.368 3.671 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.511 1.970 4.610 1.00 1.00 C ATOM 280 CE1 TYR A 20 -5.960 0.580 4.759 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.375 2.184 5.702 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.605 1.491 5.775 1.00 1.00 C ATOM 283 OH TYR A 20 -6.453 1.702 6.818 1.00 1.00 O ATOM 0 H TYR A 20 -0.793 0.383 3.331 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.959 -1.263 2.786 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.191 1.616 2.405 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.573 1.061 1.482 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.369 -0.330 2.894 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.572 2.500 4.553 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -6.896 0.045 4.817 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.098 2.877 6.483 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.060 2.357 7.432 1.00 1.00 H new ATOM 293 N ALA A 21 -1.330 -0.442 0.017 1.00 1.00 N ATOM 294 CA ALA A 21 -1.123 -0.850 -1.371 1.00 1.00 C ATOM 295 C ALA A 21 -0.800 -2.350 -1.494 1.00 1.00 C ATOM 296 O ALA A 21 -1.353 -3.028 -2.366 1.00 1.00 O ATOM 297 CB ALA A 21 -0.012 0.012 -1.973 1.00 1.00 C ATOM 0 H ALA A 21 -0.673 0.269 0.338 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.049 -0.697 -1.926 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.154 -0.281 -3.010 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.304 1.061 -1.935 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.907 -0.129 -1.404 1.00 1.00 H new ATOM 303 N ALA A 22 0.050 -2.885 -0.603 1.00 1.00 N ATOM 304 CA ALA A 22 0.299 -4.324 -0.507 1.00 1.00 C ATOM 305 C ALA A 22 -0.976 -5.123 -0.200 1.00 1.00 C ATOM 306 O ALA A 22 -1.077 -6.265 -0.649 1.00 1.00 O ATOM 307 CB ALA A 22 1.389 -4.621 0.537 1.00 1.00 C ATOM 0 H ALA A 22 0.581 -2.330 0.068 1.00 1.00 H new ATOM 0 HA ALA A 22 0.650 -4.649 -1.486 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.557 -5.697 0.591 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.315 -4.123 0.248 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.068 -4.254 1.512 1.00 1.00 H new ATOM 313 N GLU A 23 -1.949 -4.529 0.507 1.00 1.00 N ATOM 314 CA GLU A 23 -3.267 -5.114 0.750 1.00 1.00 C ATOM 315 C GLU A 23 -4.125 -5.117 -0.524 1.00 1.00 C ATOM 316 O GLU A 23 -4.742 -6.135 -0.843 1.00 1.00 O ATOM 317 CB GLU A 23 -4.003 -4.377 1.880 1.00 1.00 C ATOM 318 CG GLU A 23 -5.053 -5.284 2.542 1.00 1.00 C ATOM 319 CD GLU A 23 -4.649 -5.667 3.970 1.00 1.00 C ATOM 320 OE1 GLU A 23 -3.708 -6.482 4.095 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.302 -5.162 4.908 1.00 1.00 O ATOM 0 H GLU A 23 -1.835 -3.609 0.933 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.107 -6.148 1.057 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.284 -4.042 2.628 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.488 -3.486 1.482 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -6.016 -4.773 2.560 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.182 -6.187 1.945 1.00 1.00 H new ATOM 328 N LEU A 24 -4.142 -4.014 -1.288 1.00 1.00 N ATOM 329 CA LEU A 24 -4.920 -3.902 -2.529 1.00 1.00 C ATOM 330 C LEU A 24 -4.573 -5.020 -3.523 1.00 1.00 C ATOM 331 O LEU A 24 -5.473 -5.658 -4.065 1.00 1.00 O ATOM 332 CB LEU A 24 -4.732 -2.513 -3.171 1.00 1.00 C ATOM 333 CG LEU A 24 -6.031 -2.010 -3.835 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.945 -1.352 -2.794 1.00 1.00 C ATOM 335 CD2 LEU A 24 -5.733 -1.012 -4.963 1.00 1.00 C ATOM 0 H LEU A 24 -3.614 -3.172 -1.060 1.00 1.00 H new ATOM 0 HA LEU A 24 -5.972 -4.018 -2.267 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.413 -1.801 -2.410 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.938 -2.561 -3.916 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.536 -2.875 -4.265 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.857 -1.003 -3.279 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.200 -2.079 -2.023 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.429 -0.506 -2.340 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.669 -0.677 -5.410 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.197 -0.154 -4.557 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.120 -1.495 -5.724 1.00 1.00 H new ATOM 347 N ARG A 25 -3.276 -5.326 -3.687 1.00 1.00 N ATOM 348 CA ARG A 25 -2.780 -6.477 -4.466 1.00 1.00 C ATOM 349 C ARG A 25 -3.441 -7.808 -4.072 1.00 1.00 C ATOM 350 O ARG A 25 -3.534 -8.722 -4.895 1.00 1.00 O ATOM 351 CB ARG A 25 -1.244 -6.537 -4.331 1.00 1.00 C ATOM 352 CG ARG A 25 -0.599 -7.847 -4.824 1.00 1.00 C ATOM 353 CD ARG A 25 -0.523 -8.910 -3.712 1.00 1.00 C ATOM 354 NE ARG A 25 0.028 -10.179 -4.205 1.00 1.00 N ATOM 355 CZ ARG A 25 -0.630 -11.143 -4.841 1.00 1.00 C ATOM 356 NH1 ARG A 25 -1.912 -11.061 -5.133 1.00 1.00 N ATOM 357 NH2 ARG A 25 0.021 -12.225 -5.202 1.00 1.00 N ATOM 0 H ARG A 25 -2.526 -4.771 -3.275 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.055 -6.328 -5.510 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -0.812 -5.705 -4.887 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -0.980 -6.391 -3.284 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.174 -8.240 -5.662 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.404 -7.639 -5.195 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.096 -8.538 -2.896 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.519 -9.081 -3.304 1.00 1.00 H new ATOM 0 HE ARG A 25 1.022 -10.338 -4.042 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -2.443 -10.231 -4.869 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -2.374 -11.827 -5.623 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.015 -12.315 -4.993 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -0.468 -12.975 -5.691 1.00 1.00 H new ATOM 371 N ARG A 26 -3.820 -7.968 -2.801 1.00 1.00 N ATOM 372 CA ARG A 26 -4.481 -9.171 -2.273 1.00 1.00 C ATOM 373 C ARG A 26 -5.994 -9.048 -2.446 1.00 1.00 C ATOM 374 O ARG A 26 -6.665 -9.994 -2.851 1.00 1.00 O ATOM 375 CB ARG A 26 -4.131 -9.409 -0.789 1.00 1.00 C ATOM 376 CG ARG A 26 -2.764 -8.852 -0.368 1.00 1.00 C ATOM 377 CD ARG A 26 -2.218 -9.455 0.925 1.00 1.00 C ATOM 378 NE ARG A 26 -1.686 -10.807 0.674 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.544 -11.103 0.062 1.00 1.00 C ATOM 380 NH1 ARG A 26 0.312 -10.164 -0.289 1.00 1.00 N ATOM 381 NH2 ARG A 26 -0.267 -12.359 -0.210 1.00 1.00 N ATOM 0 H ARG A 26 -3.674 -7.250 -2.092 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.119 -10.030 -2.838 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.903 -8.955 -0.168 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.151 -10.480 -0.590 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.048 -9.030 -1.170 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.845 -7.772 -0.247 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.432 -8.817 1.329 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.008 -9.501 1.675 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.249 -11.592 1.002 1.00 1.00 H new ATOM 0 HH11 ARG A 26 0.104 -9.185 -0.092 1.00 1.00 H new ATOM 0 HH12 ARG A 26 1.182 -10.416 -0.758 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -0.925 -13.094 0.048 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.606 -12.599 -0.679 1.00 1.00 H new ATOM 395 N TYR A 27 -6.522 -7.850 -2.203 1.00 1.00 N ATOM 396 CA TYR A 27 -7.923 -7.496 -2.394 1.00 1.00 C ATOM 397 C TYR A 27 -8.398 -7.708 -3.842 1.00 1.00 C ATOM 398 O TYR A 27 -9.515 -8.159 -4.078 1.00 1.00 O ATOM 399 CB TYR A 27 -8.122 -6.046 -1.941 1.00 1.00 C ATOM 400 CG TYR A 27 -9.516 -5.767 -1.433 1.00 1.00 C ATOM 401 CD1 TYR A 27 -9.818 -5.991 -0.076 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.508 -5.299 -2.314 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.118 -5.754 0.407 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.803 -5.037 -1.831 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.113 -5.276 -0.475 1.00 1.00 C ATOM 406 OH TYR A 27 -13.390 -5.103 -0.046 1.00 1.00 O ATOM 0 H TYR A 27 -5.963 -7.071 -1.855 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.538 -8.162 -1.789 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.403 -5.816 -1.155 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -7.906 -5.379 -2.775 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.050 -6.346 0.596 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.276 -5.141 -3.357 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.354 -5.936 1.445 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.560 -4.653 -2.498 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.940 -4.767 -0.784 1.00 1.00 H new ATOM 416 N ILE A 28 -7.518 -7.470 -4.818 1.00 1.00 N ATOM 417 CA ILE A 28 -7.731 -7.783 -6.238 1.00 1.00 C ATOM 418 C ILE A 28 -7.998 -9.290 -6.468 1.00 1.00 C ATOM 419 O ILE A 28 -8.694 -9.656 -7.410 1.00 1.00 O ATOM 420 CB ILE A 28 -6.516 -7.238 -7.029 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.558 -5.688 -7.066 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.439 -7.777 -8.467 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.183 -5.035 -7.284 1.00 1.00 C ATOM 0 H ILE A 28 -6.610 -7.041 -4.639 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.634 -7.295 -6.604 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.626 -7.585 -6.505 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.231 -5.371 -7.863 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.979 -5.323 -6.129 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.566 -7.357 -8.967 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.356 -8.864 -8.444 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.340 -7.493 -9.011 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.293 -3.951 -7.298 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.512 -5.321 -6.474 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -4.768 -5.370 -8.235 1.00 1.00 H new ATOM 435 N ASN A 29 -7.512 -10.172 -5.583 1.00 1.00 N ATOM 436 CA ASN A 29 -7.825 -11.600 -5.612 1.00 1.00 C ATOM 437 C ASN A 29 -9.122 -11.901 -4.840 1.00 1.00 C ATOM 438 O ASN A 29 -9.973 -12.633 -5.341 1.00 1.00 O ATOM 439 CB ASN A 29 -6.616 -12.378 -5.060 1.00 1.00 C ATOM 440 CG ASN A 29 -6.685 -13.877 -5.326 1.00 1.00 C ATOM 441 OD1 ASN A 29 -7.284 -14.352 -6.278 1.00 1.00 O ATOM 442 ND2 ASN A 29 -6.055 -14.672 -4.486 1.00 1.00 N ATOM 0 H ASN A 29 -6.886 -9.908 -4.822 1.00 1.00 H new ATOM 0 HA ASN A 29 -8.007 -11.921 -6.637 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.704 -11.980 -5.505 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.546 -12.211 -3.985 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -6.068 -15.681 -4.632 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.554 -14.278 -3.690 1.00 1.00 H new ATOM 449 N MET A 30 -9.322 -11.292 -3.657 1.00 1.00 N ATOM 450 CA MET A 30 -10.533 -11.488 -2.833 1.00 1.00 C ATOM 451 C MET A 30 -11.828 -11.025 -3.524 1.00 1.00 C ATOM 452 O MET A 30 -12.916 -11.459 -3.162 1.00 1.00 O ATOM 453 CB MET A 30 -10.360 -10.836 -1.443 1.00 1.00 C ATOM 454 CG MET A 30 -10.848 -9.383 -1.314 1.00 1.00 C ATOM 455 SD MET A 30 -12.509 -9.146 -0.619 1.00 1.00 S ATOM 456 CE MET A 30 -13.257 -8.096 -1.895 1.00 1.00 C ATOM 0 H MET A 30 -8.648 -10.648 -3.243 1.00 1.00 H new ATOM 0 HA MET A 30 -10.646 -12.564 -2.699 1.00 1.00 H new ATOM 0 HB2 MET A 30 -10.891 -11.443 -0.710 1.00 1.00 H new ATOM 0 HB3 MET A 30 -9.303 -10.868 -1.178 1.00 1.00 H new ATOM 0 HG2 MET A 30 -10.137 -8.838 -0.693 1.00 1.00 H new ATOM 0 HG3 MET A 30 -10.823 -8.926 -2.303 1.00 1.00 H new ATOM 0 HE1 MET A 30 -13.910 -7.361 -1.425 1.00 1.00 H new ATOM 0 HE2 MET A 30 -12.472 -7.582 -2.449 1.00 1.00 H new ATOM 0 HE3 MET A 30 -13.839 -8.713 -2.579 1.00 1.00 H new ATOM 466 N LEU A 31 -11.705 -10.163 -4.541 1.00 1.00 N ATOM 467 CA LEU A 31 -12.805 -9.676 -5.367 1.00 1.00 C ATOM 468 C LEU A 31 -12.997 -10.529 -6.640 1.00 1.00 C ATOM 469 O LEU A 31 -13.989 -10.354 -7.345 1.00 1.00 O ATOM 470 CB LEU A 31 -12.542 -8.175 -5.617 1.00 1.00 C ATOM 471 CG LEU A 31 -13.684 -7.424 -6.331 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.758 -5.965 -5.875 1.00 1.00 C ATOM 473 CD2 LEU A 31 -13.519 -7.431 -7.851 1.00 1.00 C ATOM 0 H LEU A 31 -10.803 -9.775 -4.817 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.766 -9.779 -4.862 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.351 -7.690 -4.659 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.634 -8.075 -6.211 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.599 -7.952 -6.064 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.573 -5.462 -6.396 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.937 -5.928 -4.800 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -12.817 -5.464 -6.103 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -14.347 -6.890 -8.309 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.579 -6.948 -8.117 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -13.514 -8.460 -8.212 1.00 1.00 H new ATOM 485 N THR A 32 -12.091 -11.481 -6.922 1.00 1.00 N ATOM 486 CA THR A 32 -12.086 -12.320 -8.139 1.00 1.00 C ATOM 487 C THR A 32 -12.008 -11.480 -9.432 1.00 1.00 C ATOM 488 O THR A 32 -12.367 -11.940 -10.515 1.00 1.00 O ATOM 489 CB THR A 32 -13.274 -13.310 -8.105 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.371 -13.884 -6.820 1.00 1.00 O ATOM 491 CG2 THR A 32 -13.154 -14.497 -9.066 1.00 1.00 C ATOM 0 H THR A 32 -11.318 -11.696 -6.293 1.00 1.00 H new ATOM 0 HA THR A 32 -11.174 -12.917 -8.149 1.00 1.00 H new ATOM 0 HB THR A 32 -14.136 -12.709 -8.395 1.00 1.00 H new ATOM 0 HG1 THR A 32 -14.125 -14.510 -6.797 1.00 1.00 H new ATOM 0 HG21 THR A 32 -14.033 -15.134 -8.969 1.00 1.00 H new ATOM 0 HG22 THR A 32 -13.082 -14.130 -10.090 1.00 1.00 H new ATOM 0 HG23 THR A 32 -12.261 -15.073 -8.823 1.00 1.00 H new