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 -174:sc= 0 (180deg=-0.0907) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.27) 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=-0.031) USER MOD Single : A 30 MET CE :methyl -128:sc=-0.00367 (180deg=-0.233) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 228 N MET A 17 1.251 4.218 2.105 1.00 1.00 N ATOM 229 CA MET A 17 0.662 3.557 0.942 1.00 1.00 C ATOM 230 C MET A 17 1.310 2.195 0.652 1.00 1.00 C ATOM 231 O MET A 17 0.609 1.296 0.204 1.00 1.00 O ATOM 232 CB MET A 17 0.720 4.493 -0.282 1.00 1.00 C ATOM 233 CG MET A 17 -0.676 4.717 -0.870 1.00 1.00 C ATOM 234 SD MET A 17 -1.273 3.305 -1.843 1.00 1.00 S ATOM 235 CE MET A 17 -2.995 3.189 -1.287 1.00 1.00 C ATOM 0 HA MET A 17 -0.383 3.348 1.169 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.154 5.450 0.008 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.374 4.064 -1.041 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.378 4.915 -0.060 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.660 5.605 -1.502 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.458 2.301 -1.719 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.022 3.120 -0.200 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.542 4.076 -1.608 1.00 1.00 H new ATOM 245 N ALA A 18 2.592 1.993 0.995 1.00 1.00 N ATOM 246 CA ALA A 18 3.262 0.689 0.944 1.00 1.00 C ATOM 247 C ALA A 18 2.550 -0.415 1.751 1.00 1.00 C ATOM 248 O ALA A 18 2.618 -1.583 1.368 1.00 1.00 O ATOM 249 CB ALA A 18 4.709 0.860 1.429 1.00 1.00 C ATOM 0 H ALA A 18 3.200 2.745 1.320 1.00 1.00 H new ATOM 0 HA ALA A 18 3.234 0.352 -0.092 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.220 -0.102 1.396 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.228 1.568 0.783 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.708 1.236 2.452 1.00 1.00 H new ATOM 255 N GLN A 19 1.861 -0.062 2.843 1.00 1.00 N ATOM 256 CA GLN A 19 1.095 -0.990 3.675 1.00 1.00 C ATOM 257 C GLN A 19 -0.264 -1.289 3.036 1.00 1.00 C ATOM 258 O GLN A 19 -0.620 -2.450 2.841 1.00 1.00 O ATOM 259 CB GLN A 19 0.947 -0.389 5.091 1.00 1.00 C ATOM 260 CG GLN A 19 1.541 -1.288 6.187 1.00 1.00 C ATOM 261 CD GLN A 19 0.496 -2.188 6.842 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.372 -2.747 6.196 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.550 -2.351 8.150 1.00 1.00 N ATOM 0 H GLN A 19 1.822 0.901 3.178 1.00 1.00 H new ATOM 0 HA GLN A 19 1.623 -1.940 3.755 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.438 0.584 5.120 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.109 -0.220 5.300 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.329 -1.906 5.757 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.007 -0.664 6.950 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.276 -1.884 8.693 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.135 -2.944 8.619 1.00 1.00 H new ATOM 272 N TYR A 20 -0.997 -0.239 2.646 1.00 1.00 N ATOM 273 CA TYR A 20 -2.277 -0.378 1.956 1.00 1.00 C ATOM 274 C TYR A 20 -2.131 -1.158 0.652 1.00 1.00 C ATOM 275 O TYR A 20 -2.801 -2.172 0.492 1.00 1.00 O ATOM 276 CB TYR A 20 -2.906 0.996 1.711 1.00 1.00 C ATOM 277 CG TYR A 20 -3.872 1.426 2.795 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.451 1.516 4.138 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.202 1.733 2.452 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.354 1.943 5.130 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.110 2.154 3.439 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.680 2.278 4.777 1.00 1.00 C ATOM 283 OH TYR A 20 -6.520 2.785 5.718 1.00 1.00 O ATOM 0 H TYR A 20 -0.716 0.729 2.802 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.944 -0.951 2.600 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.113 1.739 1.628 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.430 0.981 0.755 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.437 1.258 4.405 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.526 1.645 1.426 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -4.034 2.014 6.159 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.132 2.381 3.174 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.395 2.964 5.314 1.00 1.00 H new ATOM 293 N ALA A 21 -1.238 -0.725 -0.251 1.00 1.00 N ATOM 294 CA ALA A 21 -0.957 -1.358 -1.542 1.00 1.00 C ATOM 295 C ALA A 21 -0.781 -2.878 -1.442 1.00 1.00 C ATOM 296 O ALA A 21 -1.270 -3.600 -2.312 1.00 1.00 O ATOM 297 CB ALA A 21 0.302 -0.725 -2.146 1.00 1.00 C ATOM 0 H ALA A 21 -0.672 0.108 -0.093 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.821 -1.188 -2.184 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.518 -1.191 -3.107 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.139 0.343 -2.289 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.145 -0.877 -1.472 1.00 1.00 H new ATOM 303 N ALA A 22 -0.119 -3.356 -0.376 1.00 1.00 N ATOM 304 CA ALA A 22 0.001 -4.774 -0.067 1.00 1.00 C ATOM 305 C ALA A 22 -1.379 -5.424 0.055 1.00 1.00 C ATOM 306 O ALA A 22 -1.741 -6.185 -0.839 1.00 1.00 O ATOM 307 CB ALA A 22 0.850 -4.980 1.191 1.00 1.00 C ATOM 0 H ALA A 22 0.351 -2.753 0.299 1.00 1.00 H new ATOM 0 HA ALA A 22 0.515 -5.270 -0.891 1.00 1.00 H new ATOM 0 HB1 ALA A 22 0.929 -6.046 1.406 1.00 1.00 H new ATOM 0 HB2 ALA A 22 1.846 -4.568 1.029 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.380 -4.473 2.034 1.00 1.00 H new ATOM 313 N GLU A 23 -2.144 -5.121 1.118 1.00 1.00 N ATOM 314 CA GLU A 23 -3.498 -5.655 1.323 1.00 1.00 C ATOM 315 C GLU A 23 -4.387 -5.431 0.091 1.00 1.00 C ATOM 316 O GLU A 23 -5.108 -6.340 -0.300 1.00 1.00 O ATOM 317 CB GLU A 23 -4.163 -5.078 2.594 1.00 1.00 C ATOM 318 CG GLU A 23 -4.746 -6.171 3.514 1.00 1.00 C ATOM 319 CD GLU A 23 -6.122 -5.780 4.077 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.150 -5.072 5.110 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.134 -6.197 3.468 1.00 1.00 O ATOM 0 H GLU A 23 -1.837 -4.495 1.862 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.391 -6.730 1.469 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.428 -4.496 3.150 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.959 -4.393 2.303 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -4.835 -7.104 2.957 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.057 -6.356 4.338 1.00 1.00 H new ATOM 328 N LEU A 24 -4.272 -4.275 -0.577 1.00 1.00 N ATOM 329 CA LEU A 24 -4.997 -3.918 -1.798 1.00 1.00 C ATOM 330 C LEU A 24 -4.739 -4.900 -2.950 1.00 1.00 C ATOM 331 O LEU A 24 -5.686 -5.427 -3.536 1.00 1.00 O ATOM 332 CB LEU A 24 -4.639 -2.477 -2.219 1.00 1.00 C ATOM 333 CG LEU A 24 -5.822 -1.657 -2.755 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.513 -2.331 -3.942 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.825 -1.349 -1.633 1.00 1.00 C ATOM 0 H LEU A 24 -3.644 -3.534 -0.266 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.062 -3.978 -1.573 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.212 -1.957 -1.361 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.865 -2.518 -2.985 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.415 -0.716 -3.124 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.342 -1.709 -4.282 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -5.798 -2.458 -4.755 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.892 -3.306 -3.636 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.654 -0.768 -2.036 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.204 -2.283 -1.218 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.329 -0.778 -0.848 1.00 1.00 H new ATOM 347 N ARG A 25 -3.467 -5.196 -3.258 1.00 1.00 N ATOM 348 CA ARG A 25 -3.092 -6.231 -4.233 1.00 1.00 C ATOM 349 C ARG A 25 -3.788 -7.561 -3.924 1.00 1.00 C ATOM 350 O ARG A 25 -4.221 -8.265 -4.837 1.00 1.00 O ATOM 351 CB ARG A 25 -1.555 -6.353 -4.285 1.00 1.00 C ATOM 352 CG ARG A 25 -1.045 -7.646 -4.951 1.00 1.00 C ATOM 353 CD ARG A 25 -0.838 -8.793 -3.938 1.00 1.00 C ATOM 354 NE ARG A 25 -1.600 -10.012 -4.281 1.00 1.00 N ATOM 355 CZ ARG A 25 -1.365 -10.854 -5.281 1.00 1.00 C ATOM 356 NH1 ARG A 25 -0.372 -10.662 -6.118 1.00 1.00 N ATOM 357 NH2 ARG A 25 -2.124 -11.910 -5.456 1.00 1.00 N ATOM 0 H ARG A 25 -2.668 -4.723 -2.837 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.435 -5.941 -5.226 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.152 -5.496 -4.825 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.163 -6.302 -3.269 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.757 -7.963 -5.713 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.103 -7.441 -5.460 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.223 -9.037 -3.886 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.136 -8.452 -2.946 1.00 1.00 H new ATOM 0 HE ARG A 25 -2.396 -10.231 -3.682 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.239 -9.852 -6.008 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -0.211 -11.322 -6.878 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -2.902 -12.090 -4.821 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -1.936 -12.551 -6.227 1.00 1.00 H new ATOM 371 N ARG A 26 -3.902 -7.908 -2.637 1.00 1.00 N ATOM 372 CA ARG A 26 -4.618 -9.110 -2.186 1.00 1.00 C ATOM 373 C ARG A 26 -6.113 -8.941 -2.411 1.00 1.00 C ATOM 374 O ARG A 26 -6.706 -9.813 -3.033 1.00 1.00 O ATOM 375 CB ARG A 26 -4.312 -9.484 -0.721 1.00 1.00 C ATOM 376 CG ARG A 26 -2.873 -9.136 -0.345 1.00 1.00 C ATOM 377 CD ARG A 26 -2.355 -9.796 0.923 1.00 1.00 C ATOM 378 NE ARG A 26 -0.884 -9.887 0.872 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.100 -10.427 1.794 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.592 -10.871 2.925 1.00 1.00 N ATOM 381 NH2 ARG A 26 1.193 -10.533 1.580 1.00 1.00 N ATOM 0 H ARG A 26 -3.499 -7.362 -1.875 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.257 -9.944 -2.788 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.000 -8.958 -0.059 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.480 -10.551 -0.574 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.221 -9.415 -1.173 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.796 -8.055 -0.230 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.663 -9.220 1.796 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.787 -10.791 1.029 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.426 -9.497 0.048 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.593 -10.804 3.107 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.027 -11.284 3.623 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.594 -10.199 0.703 1.00 1.00 H new ATOM 0 HH22 ARG A 26 1.795 -10.949 2.291 1.00 1.00 H new ATOM 395 N TYR A 27 -6.676 -7.809 -1.980 1.00 1.00 N ATOM 396 CA TYR A 27 -8.074 -7.407 -2.110 1.00 1.00 C ATOM 397 C TYR A 27 -8.581 -7.580 -3.540 1.00 1.00 C ATOM 398 O TYR A 27 -9.635 -8.168 -3.729 1.00 1.00 O ATOM 399 CB TYR A 27 -8.255 -5.956 -1.638 1.00 1.00 C ATOM 400 CG TYR A 27 -9.666 -5.635 -1.197 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.079 -6.009 0.095 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.556 -4.964 -2.059 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.387 -5.726 0.526 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.869 -4.680 -1.631 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.289 -5.072 -0.339 1.00 1.00 C ATOM 406 OH TYR A 27 -13.569 -4.851 0.069 1.00 1.00 O ATOM 0 H TYR A 27 -6.124 -7.100 -1.497 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.671 -8.061 -1.474 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.572 -5.764 -0.811 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -7.974 -5.282 -2.447 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.391 -6.514 0.756 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.233 -4.668 -3.046 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.701 -6.009 1.520 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.553 -4.164 -2.289 1.00 1.00 H new ATOM 0 HH TYR A 27 -14.063 -4.390 -0.640 1.00 1.00 H new ATOM 416 N ILE A 28 -7.808 -7.137 -4.539 1.00 1.00 N ATOM 417 CA ILE A 28 -8.089 -7.334 -5.967 1.00 1.00 C ATOM 418 C ILE A 28 -8.289 -8.824 -6.289 1.00 1.00 C ATOM 419 O ILE A 28 -9.361 -9.223 -6.747 1.00 1.00 O ATOM 420 CB ILE A 28 -6.967 -6.676 -6.805 1.00 1.00 C ATOM 421 CG1 ILE A 28 -7.114 -5.139 -6.723 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.988 -7.162 -8.265 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.930 -4.374 -7.326 1.00 1.00 C ATOM 0 H ILE A 28 -6.946 -6.617 -4.372 1.00 1.00 H new ATOM 0 HA ILE A 28 -9.027 -6.845 -6.231 1.00 1.00 H new ATOM 0 HB ILE A 28 -6.001 -6.969 -6.395 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -8.027 -4.842 -7.238 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.229 -4.849 -5.679 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.186 -6.678 -8.821 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.847 -8.242 -8.291 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.947 -6.911 -8.718 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -6.104 -3.302 -7.232 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -5.016 -4.641 -6.796 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.827 -4.634 -8.379 1.00 1.00 H new ATOM 435 N ASN A 29 -7.283 -9.662 -6.011 1.00 1.00 N ATOM 436 CA ASN A 29 -7.368 -11.111 -6.228 1.00 1.00 C ATOM 437 C ASN A 29 -8.515 -11.751 -5.412 1.00 1.00 C ATOM 438 O ASN A 29 -9.199 -12.654 -5.893 1.00 1.00 O ATOM 439 CB ASN A 29 -5.998 -11.730 -5.902 1.00 1.00 C ATOM 440 CG ASN A 29 -5.907 -13.196 -6.314 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.184 -13.573 -7.441 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.470 -14.062 -5.422 1.00 1.00 N ATOM 0 H ASN A 29 -6.388 -9.355 -5.630 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.611 -11.312 -7.271 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.217 -11.164 -6.410 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -5.809 -11.644 -4.832 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.364 -15.045 -5.674 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.238 -13.750 -4.479 1.00 1.00 H new ATOM 449 N MET A 30 -8.766 -11.230 -4.205 1.00 1.00 N ATOM 450 CA MET A 30 -9.862 -11.587 -3.296 1.00 1.00 C ATOM 451 C MET A 30 -11.246 -11.091 -3.736 1.00 1.00 C ATOM 452 O MET A 30 -12.248 -11.509 -3.160 1.00 1.00 O ATOM 453 CB MET A 30 -9.538 -11.040 -1.896 1.00 1.00 C ATOM 454 CG MET A 30 -8.887 -12.114 -1.023 1.00 1.00 C ATOM 455 SD MET A 30 -10.085 -13.250 -0.269 1.00 1.00 S ATOM 456 CE MET A 30 -10.753 -12.147 1.009 1.00 1.00 C ATOM 0 H MET A 30 -8.171 -10.501 -3.812 1.00 1.00 H new ATOM 0 HA MET A 30 -9.927 -12.675 -3.301 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.870 -10.183 -1.983 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.452 -10.685 -1.420 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.184 -12.687 -1.628 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.309 -11.631 -0.235 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.705 -12.643 1.979 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.166 -11.229 1.041 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.790 -11.906 0.776 1.00 1.00 H new ATOM 466 N LEU A 31 -11.311 -10.241 -4.764 1.00 1.00 N ATOM 467 CA LEU A 31 -12.542 -9.726 -5.359 1.00 1.00 C ATOM 468 C LEU A 31 -12.757 -10.306 -6.762 1.00 1.00 C ATOM 469 O LEU A 31 -13.776 -10.024 -7.387 1.00 1.00 O ATOM 470 CB LEU A 31 -12.468 -8.188 -5.346 1.00 1.00 C ATOM 471 CG LEU A 31 -13.838 -7.471 -5.368 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.984 -6.532 -4.158 1.00 1.00 C ATOM 473 CD2 LEU A 31 -14.041 -6.679 -6.664 1.00 1.00 C ATOM 0 H LEU A 31 -10.474 -9.880 -5.221 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.412 -10.037 -4.780 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -11.923 -7.872 -4.456 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.888 -7.859 -6.208 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.605 -8.244 -5.315 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.955 -6.039 -4.195 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.905 -7.110 -3.237 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -13.195 -5.781 -4.183 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -15.015 -6.189 -6.642 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -13.258 -5.926 -6.757 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -13.995 -7.357 -7.516 1.00 1.00 H new ATOM 485 N THR A 32 -11.797 -11.110 -7.257 1.00 1.00 N ATOM 486 CA THR A 32 -11.806 -11.731 -8.591 1.00 1.00 C ATOM 487 C THR A 32 -11.964 -10.677 -9.701 1.00 1.00 C ATOM 488 O THR A 32 -12.420 -10.973 -10.804 1.00 1.00 O ATOM 489 CB THR A 32 -12.856 -12.867 -8.623 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.689 -13.688 -7.483 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.735 -13.832 -9.805 1.00 1.00 C ATOM 0 H THR A 32 -10.965 -11.352 -6.718 1.00 1.00 H new ATOM 0 HA THR A 32 -10.841 -12.195 -8.796 1.00 1.00 H new ATOM 0 HB THR A 32 -13.812 -12.347 -8.682 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.353 -14.408 -7.498 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.515 -14.591 -9.737 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.846 -13.280 -10.738 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.757 -14.314 -9.783 1.00 1.00 H new