USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 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 16 ASN : amide:sc= 0.0291 K(o=0.029,f=-2!) USER MOD Single : A 17 SER OG : rot 19:sc= 0.413 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -122:sc= -0.737 (180deg=-2.84!) USER MOD Single : A 29 GLN : amide:sc= -1.03 K(o=-1,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.428 -1.087 2.301 1.00 0.00 N ATOM 225 CA LEU A 15 4.148 0.366 2.567 1.00 0.00 C ATOM 226 C LEU A 15 5.360 1.104 3.148 1.00 0.00 C ATOM 227 O LEU A 15 6.029 0.641 4.057 1.00 0.00 O ATOM 228 CB LEU A 15 2.911 0.525 3.476 1.00 0.00 C ATOM 229 CG LEU A 15 1.664 0.659 2.594 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.415 0.243 3.370 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.505 2.106 2.143 1.00 0.00 C ATOM 0 HA LEU A 15 3.935 0.831 1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.815 -0.336 4.137 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.020 1.404 4.112 1.00 0.00 H new ATOM 0 HG LEU A 15 1.783 0.009 1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.461 0.344 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.514 -0.795 3.689 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.301 0.883 4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.618 2.196 1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.400 2.750 3.016 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.384 2.408 1.573 1.00 0.00 H new ATOM 243 N ASN A 16 5.632 2.272 2.602 1.00 0.00 N ATOM 244 CA ASN A 16 6.799 3.104 3.078 1.00 0.00 C ATOM 245 C ASN A 16 6.512 4.609 2.857 1.00 0.00 C ATOM 246 O ASN A 16 6.418 5.360 3.811 1.00 0.00 O ATOM 247 CB ASN A 16 8.112 2.681 2.362 1.00 0.00 C ATOM 248 CG ASN A 16 7.884 2.386 0.865 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.986 3.271 0.039 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.574 1.181 0.477 1.00 0.00 N ATOM 0 H ASN A 16 5.094 2.689 1.842 1.00 0.00 H new ATOM 0 HA ASN A 16 6.931 2.931 4.146 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.854 3.473 2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.521 1.795 2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.419 0.988 -0.513 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.486 0.431 1.163 1.00 0.00 H new ATOM 257 N SER A 17 6.366 5.039 1.613 1.00 0.00 N ATOM 258 CA SER A 17 6.076 6.481 1.295 1.00 0.00 C ATOM 259 C SER A 17 5.333 6.525 -0.051 1.00 0.00 C ATOM 260 O SER A 17 4.172 6.896 -0.099 1.00 0.00 O ATOM 261 CB SER A 17 7.388 7.277 1.206 1.00 0.00 C ATOM 262 OG SER A 17 7.837 7.595 2.517 1.00 0.00 O ATOM 0 H SER A 17 6.438 4.436 0.793 1.00 0.00 H new ATOM 0 HA SER A 17 5.464 6.928 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.145 6.694 0.682 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.234 8.190 0.631 1.00 0.00 H new ATOM 0 HG SER A 17 7.406 6.999 3.164 1.00 0.00 H new ATOM 268 N MET A 18 5.977 6.085 -1.136 1.00 0.00 N ATOM 269 CA MET A 18 5.282 6.033 -2.470 1.00 0.00 C ATOM 270 C MET A 18 4.281 4.869 -2.442 1.00 0.00 C ATOM 271 O MET A 18 3.188 4.992 -2.954 1.00 0.00 O ATOM 272 CB MET A 18 6.281 5.842 -3.615 1.00 0.00 C ATOM 273 CG MET A 18 5.706 6.499 -4.875 1.00 0.00 C ATOM 274 SD MET A 18 6.871 6.314 -6.246 1.00 0.00 S ATOM 275 CE MET A 18 5.888 7.175 -7.500 1.00 0.00 C ATOM 0 H MET A 18 6.945 5.765 -1.143 1.00 0.00 H new ATOM 0 HA MET A 18 4.767 6.978 -2.645 1.00 0.00 H new ATOM 0 HB2 MET A 18 7.241 6.290 -3.359 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.460 4.781 -3.789 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.751 6.040 -5.132 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.513 7.556 -4.690 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.429 7.180 -8.446 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.934 6.663 -7.630 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.708 8.201 -7.180 1.00 0.00 H new ATOM 285 N GLU A 19 4.620 3.766 -1.769 1.00 0.00 N ATOM 286 CA GLU A 19 3.643 2.631 -1.616 1.00 0.00 C ATOM 287 C GLU A 19 2.401 3.158 -0.853 1.00 0.00 C ATOM 288 O GLU A 19 1.307 2.644 -1.014 1.00 0.00 O ATOM 289 CB GLU A 19 4.286 1.491 -0.817 1.00 0.00 C ATOM 290 CG GLU A 19 4.923 0.483 -1.777 1.00 0.00 C ATOM 291 CD GLU A 19 4.948 -0.903 -1.126 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.903 -1.193 -0.423 1.00 0.00 O ATOM 293 OE2 GLU A 19 4.007 -1.650 -1.334 1.00 0.00 O ATOM 0 H GLU A 19 5.527 3.615 -1.327 1.00 0.00 H new ATOM 0 HA GLU A 19 3.356 2.254 -2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.041 1.890 -0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.535 0.997 -0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.359 0.448 -2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.936 0.796 -2.029 1.00 0.00 H new ATOM 300 N ARG A 20 2.572 4.224 -0.058 1.00 0.00 N ATOM 301 CA ARG A 20 1.437 4.854 0.694 1.00 0.00 C ATOM 302 C ARG A 20 0.727 5.944 -0.172 1.00 0.00 C ATOM 303 O ARG A 20 0.090 6.853 0.342 1.00 0.00 O ATOM 304 CB ARG A 20 1.996 5.489 1.959 1.00 0.00 C ATOM 305 CG ARG A 20 1.001 5.320 3.111 1.00 0.00 C ATOM 306 CD ARG A 20 1.744 4.902 4.381 1.00 0.00 C ATOM 307 NE ARG A 20 1.343 5.800 5.502 1.00 0.00 N ATOM 308 CZ ARG A 20 0.343 5.470 6.284 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.893 5.624 5.867 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.581 4.984 7.477 1.00 0.00 N ATOM 0 H ARG A 20 3.473 4.678 0.091 1.00 0.00 H new ATOM 0 HA ARG A 20 0.700 4.089 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.948 5.026 2.218 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.192 6.548 1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.467 6.255 3.282 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.255 4.569 2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.512 3.866 4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.821 4.958 4.222 1.00 0.00 H new ATOM 0 HE ARG A 20 1.847 6.672 5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.074 6.000 4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.672 5.368 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.542 4.863 7.796 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.195 4.727 8.087 1.00 0.00 H new ATOM 324 N VAL A 21 0.780 5.791 -1.473 1.00 0.00 N ATOM 325 CA VAL A 21 0.067 6.704 -2.429 1.00 0.00 C ATOM 326 C VAL A 21 -0.859 5.834 -3.329 1.00 0.00 C ATOM 327 O VAL A 21 -1.963 6.229 -3.642 1.00 0.00 O ATOM 328 CB VAL A 21 1.091 7.535 -3.264 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.504 6.820 -4.564 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.457 8.881 -3.621 1.00 0.00 C ATOM 0 H VAL A 21 1.306 5.045 -1.929 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.543 7.426 -1.887 1.00 0.00 H new ATOM 0 HB VAL A 21 1.987 7.666 -2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.217 7.439 -5.109 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.965 5.862 -4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.622 6.652 -5.183 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.163 9.472 -4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.447 8.713 -4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.204 9.418 -2.707 1.00 0.00 H new ATOM 340 N GLU A 22 -0.406 4.649 -3.725 1.00 0.00 N ATOM 341 CA GLU A 22 -1.222 3.721 -4.571 1.00 0.00 C ATOM 342 C GLU A 22 -2.167 2.893 -3.683 1.00 0.00 C ATOM 343 O GLU A 22 -3.298 2.636 -4.058 1.00 0.00 O ATOM 344 CB GLU A 22 -0.264 2.783 -5.299 1.00 0.00 C ATOM 345 CG GLU A 22 -0.734 2.529 -6.750 1.00 0.00 C ATOM 346 CD GLU A 22 -1.015 3.856 -7.484 1.00 0.00 C ATOM 347 OE1 GLU A 22 -0.072 4.592 -7.739 1.00 0.00 O ATOM 348 OE2 GLU A 22 -2.173 4.114 -7.772 1.00 0.00 O ATOM 0 H GLU A 22 0.518 4.289 -3.485 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.819 4.291 -5.282 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.737 3.214 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.199 1.836 -4.763 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.028 1.966 -7.289 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.636 1.917 -6.741 1.00 0.00 H new ATOM 355 N TRP A 23 -1.702 2.501 -2.501 1.00 0.00 N ATOM 356 CA TRP A 23 -2.538 1.716 -1.513 1.00 0.00 C ATOM 357 C TRP A 23 -3.912 2.412 -1.311 1.00 0.00 C ATOM 358 O TRP A 23 -4.935 1.770 -1.181 1.00 0.00 O ATOM 359 CB TRP A 23 -1.746 1.677 -0.164 1.00 0.00 C ATOM 360 CG TRP A 23 -1.945 2.939 0.626 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.405 4.094 0.330 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.777 3.178 1.776 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.807 5.038 1.265 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.647 4.503 2.189 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.586 2.357 2.480 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.317 4.995 3.308 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.283 2.806 3.611 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.140 4.134 4.035 1.00 0.00 C ATOM 0 H TRP A 23 -0.756 2.699 -2.176 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.725 0.706 -1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.073 0.821 0.427 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.684 1.537 -0.368 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.751 4.283 -0.508 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.508 6.013 1.259 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.699 1.330 2.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.201 6.026 3.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.928 2.131 4.153 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.660 4.487 4.913 1.00 0.00 H new ATOM 379 N LEU A 24 -3.880 3.731 -1.265 1.00 0.00 N ATOM 380 CA LEU A 24 -5.070 4.572 -1.045 1.00 0.00 C ATOM 381 C LEU A 24 -5.874 4.738 -2.339 1.00 0.00 C ATOM 382 O LEU A 24 -7.089 4.850 -2.283 1.00 0.00 O ATOM 383 CB LEU A 24 -4.592 5.902 -0.437 1.00 0.00 C ATOM 384 CG LEU A 24 -4.126 6.896 -1.519 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.319 7.698 -2.069 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.101 7.855 -0.917 1.00 0.00 C ATOM 0 H LEU A 24 -3.020 4.268 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.763 4.103 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.401 6.348 0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.773 5.710 0.256 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.675 6.337 -2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.969 8.394 -2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.046 7.014 -2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.788 8.255 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.770 8.559 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.556 8.402 -0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.245 7.289 -0.549 1.00 0.00 H new ATOM 398 N ARG A 25 -5.227 4.681 -3.499 1.00 0.00 N ATOM 399 CA ARG A 25 -5.980 4.745 -4.792 1.00 0.00 C ATOM 400 C ARG A 25 -6.944 3.521 -4.833 1.00 0.00 C ATOM 401 O ARG A 25 -8.041 3.607 -5.355 1.00 0.00 O ATOM 402 CB ARG A 25 -4.996 4.685 -5.980 1.00 0.00 C ATOM 403 CG ARG A 25 -5.011 6.015 -6.749 1.00 0.00 C ATOM 404 CD ARG A 25 -4.156 7.061 -6.019 1.00 0.00 C ATOM 405 NE ARG A 25 -2.708 6.833 -6.320 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.090 7.557 -7.213 1.00 0.00 C ATOM 407 NH1 ARG A 25 -1.590 8.722 -6.876 1.00 0.00 N ATOM 408 NH2 ARG A 25 -1.964 7.112 -8.438 1.00 0.00 N ATOM 0 H ARG A 25 -4.215 4.593 -3.594 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.541 5.677 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.989 4.477 -5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.269 3.868 -6.647 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.629 5.864 -7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.035 6.376 -6.846 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.448 8.064 -6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.328 6.998 -4.944 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.198 6.104 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.685 9.060 -5.918 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.106 9.290 -7.572 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.348 6.202 -8.692 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.482 7.675 -9.138 1.00 0.00 H new ATOM 422 N LYS A 26 -6.528 2.398 -4.232 1.00 0.00 N ATOM 423 CA LYS A 26 -7.376 1.162 -4.154 1.00 0.00 C ATOM 424 C LYS A 26 -7.891 0.937 -2.688 1.00 0.00 C ATOM 425 O LYS A 26 -8.428 -0.116 -2.382 1.00 0.00 O ATOM 426 CB LYS A 26 -6.513 -0.032 -4.600 1.00 0.00 C ATOM 427 CG LYS A 26 -7.398 -1.204 -5.049 1.00 0.00 C ATOM 428 CD LYS A 26 -6.554 -2.483 -5.158 1.00 0.00 C ATOM 429 CE LYS A 26 -6.162 -2.978 -3.756 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.016 -4.466 -3.764 1.00 0.00 N ATOM 0 H LYS A 26 -5.614 2.302 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.247 1.266 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.859 0.271 -5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.870 -0.349 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.209 -1.353 -4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.857 -0.977 -6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.117 -3.256 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.658 -2.288 -5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.226 -2.514 -3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.920 -2.682 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.751 -4.794 -2.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.919 -4.902 -4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.277 -4.739 -4.443 1.00 0.00 H new ATOM 444 N LYS A 27 -7.740 1.921 -1.787 1.00 0.00 N ATOM 445 CA LYS A 27 -8.220 1.782 -0.351 1.00 0.00 C ATOM 446 C LYS A 27 -9.735 1.513 -0.332 1.00 0.00 C ATOM 447 O LYS A 27 -10.189 0.622 0.355 1.00 0.00 O ATOM 448 CB LYS A 27 -7.958 3.089 0.434 1.00 0.00 C ATOM 449 CG LYS A 27 -6.675 2.999 1.291 1.00 0.00 C ATOM 450 CD LYS A 27 -6.286 4.357 1.951 1.00 0.00 C ATOM 451 CE LYS A 27 -7.215 5.539 1.602 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.542 5.411 2.295 1.00 0.00 N ATOM 0 H LYS A 27 -7.300 2.817 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.678 0.956 0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.870 3.921 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.811 3.303 1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.817 2.250 2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.851 2.656 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.276 4.229 3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.270 4.612 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.740 6.476 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.367 5.579 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.304 5.400 1.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.564 4.527 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.678 6.218 2.937 1.00 0.00 H new ATOM 466 N LEU A 28 -10.510 2.289 -1.087 1.00 0.00 N ATOM 467 CA LEU A 28 -12.004 2.103 -1.134 1.00 0.00 C ATOM 468 C LEU A 28 -12.346 0.738 -1.758 1.00 0.00 C ATOM 469 O LEU A 28 -13.142 0.000 -1.209 1.00 0.00 O ATOM 470 CB LEU A 28 -12.638 3.229 -1.969 1.00 0.00 C ATOM 471 CG LEU A 28 -14.124 3.383 -1.604 1.00 0.00 C ATOM 472 CD1 LEU A 28 -14.499 4.867 -1.584 1.00 0.00 C ATOM 473 CD2 LEU A 28 -14.989 2.657 -2.641 1.00 0.00 C ATOM 0 H LEU A 28 -10.160 3.046 -1.674 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.400 2.138 -0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.112 4.167 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.537 3.006 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.296 2.950 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.553 4.973 -1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.890 5.386 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.322 5.300 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.041 2.768 -2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.813 3.087 -3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.729 1.599 -2.655 1.00 0.00 H new ATOM 485 N GLN A 29 -11.733 0.401 -2.889 1.00 0.00 N ATOM 486 CA GLN A 29 -11.993 -0.926 -3.568 1.00 0.00 C ATOM 487 C GLN A 29 -11.735 -2.083 -2.583 1.00 0.00 C ATOM 488 O GLN A 29 -12.499 -3.032 -2.528 1.00 0.00 O ATOM 489 CB GLN A 29 -11.066 -1.082 -4.785 1.00 0.00 C ATOM 490 CG GLN A 29 -11.493 -0.120 -5.906 1.00 0.00 C ATOM 491 CD GLN A 29 -10.520 1.066 -5.972 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.622 1.993 -5.195 1.00 0.00 O ATOM 493 NE2 GLN A 29 -9.572 1.075 -6.869 1.00 0.00 N ATOM 0 H GLN A 29 -11.059 0.996 -3.371 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.032 -0.953 -3.895 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.035 -0.878 -4.494 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.098 -2.110 -5.146 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.507 -0.644 -6.862 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.506 0.239 -5.724 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.482 0.298 -7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.921 1.859 -6.915 1.00 0.00 H new