USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 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 15 ASN : amide:sc= -0.415 K(o=-0.41,f=-5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 0.784 (180deg=0.703) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= 0.218 (180deg=0.157) USER MOD Single : A 28 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.12) USER MOD Single : A 31 HIS : no HE2:sc= -0.417 K(o=-0.42,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 4.980 -6.542 -1.708 1.00 0.00 N ATOM 214 CA LEU A 14 3.906 -7.311 -0.977 1.00 0.00 C ATOM 215 C LEU A 14 3.908 -8.815 -1.354 1.00 0.00 C ATOM 216 O LEU A 14 4.851 -9.321 -1.943 1.00 0.00 O ATOM 217 CB LEU A 14 2.531 -6.715 -1.300 1.00 0.00 C ATOM 218 CG LEU A 14 2.413 -5.270 -0.815 1.00 0.00 C ATOM 219 CD1 LEU A 14 1.635 -4.444 -1.868 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.649 -5.205 0.510 1.00 0.00 C ATOM 0 HA LEU A 14 4.115 -7.229 0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.362 -6.753 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.753 -7.320 -0.834 1.00 0.00 H new ATOM 0 HG LEU A 14 3.417 -4.869 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.547 -3.412 -1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.170 -4.469 -2.818 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.640 -4.868 -2.000 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.576 -4.168 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.648 -5.613 0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.178 -5.787 1.264 1.00 0.00 H new ATOM 232 N ASN A 15 2.847 -9.526 -0.998 1.00 0.00 N ATOM 233 CA ASN A 15 2.753 -10.998 -1.319 1.00 0.00 C ATOM 234 C ASN A 15 1.279 -11.433 -1.542 1.00 0.00 C ATOM 235 O ASN A 15 0.931 -11.833 -2.640 1.00 0.00 O ATOM 236 CB ASN A 15 3.412 -11.858 -0.210 1.00 0.00 C ATOM 237 CG ASN A 15 3.211 -11.235 1.179 1.00 0.00 C ATOM 238 OD1 ASN A 15 2.261 -11.554 1.861 1.00 0.00 O ATOM 239 ND2 ASN A 15 4.069 -10.355 1.625 1.00 0.00 N ATOM 0 H ASN A 15 2.043 -9.147 -0.498 1.00 0.00 H new ATOM 0 HA ASN A 15 3.300 -11.164 -2.247 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.986 -12.861 -0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.478 -11.961 -0.413 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.939 -9.937 2.546 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.869 -10.086 1.052 1.00 0.00 H new ATOM 246 N SER A 16 0.418 -11.377 -0.524 1.00 0.00 N ATOM 247 CA SER A 16 -1.018 -11.814 -0.707 1.00 0.00 C ATOM 248 C SER A 16 -1.976 -10.845 0.038 1.00 0.00 C ATOM 249 O SER A 16 -2.284 -9.792 -0.489 1.00 0.00 O ATOM 250 CB SER A 16 -1.161 -13.266 -0.218 1.00 0.00 C ATOM 251 OG SER A 16 -2.493 -13.715 -0.442 1.00 0.00 O ATOM 0 H SER A 16 0.652 -11.050 0.413 1.00 0.00 H new ATOM 0 HA SER A 16 -1.293 -11.779 -1.761 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.456 -13.909 -0.745 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.919 -13.329 0.843 1.00 0.00 H new ATOM 0 HG SER A 16 -2.583 -14.640 -0.132 1.00 0.00 H new ATOM 257 N MET A 17 -2.429 -11.163 1.259 1.00 0.00 N ATOM 258 CA MET A 17 -3.341 -10.215 2.018 1.00 0.00 C ATOM 259 C MET A 17 -2.554 -8.970 2.484 1.00 0.00 C ATOM 260 O MET A 17 -3.139 -7.955 2.813 1.00 0.00 O ATOM 261 CB MET A 17 -3.958 -10.928 3.226 1.00 0.00 C ATOM 262 CG MET A 17 -5.299 -10.279 3.589 1.00 0.00 C ATOM 263 SD MET A 17 -5.853 -10.900 5.198 1.00 0.00 S ATOM 264 CE MET A 17 -6.707 -9.403 5.751 1.00 0.00 C ATOM 0 H MET A 17 -2.205 -12.029 1.750 1.00 0.00 H new ATOM 0 HA MET A 17 -4.141 -9.894 1.351 1.00 0.00 H new ATOM 0 HB2 MET A 17 -4.105 -11.984 2.999 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.278 -10.876 4.076 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.193 -9.195 3.622 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.043 -10.504 2.825 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.131 -9.571 6.741 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.999 -8.575 5.795 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.506 -9.160 5.050 1.00 0.00 H new ATOM 274 N GLU A 18 -1.246 -9.010 2.422 1.00 0.00 N ATOM 275 CA GLU A 18 -0.436 -7.788 2.735 1.00 0.00 C ATOM 276 C GLU A 18 -0.591 -6.925 1.492 1.00 0.00 C ATOM 277 O GLU A 18 -1.003 -5.780 1.554 1.00 0.00 O ATOM 278 CB GLU A 18 1.067 -8.100 2.962 1.00 0.00 C ATOM 279 CG GLU A 18 1.267 -9.422 3.749 1.00 0.00 C ATOM 280 CD GLU A 18 0.650 -9.361 5.163 1.00 0.00 C ATOM 281 OE1 GLU A 18 -0.564 -9.357 5.275 1.00 0.00 O ATOM 282 OE2 GLU A 18 1.407 -9.360 6.113 1.00 0.00 O ATOM 0 H GLU A 18 -0.703 -9.835 2.168 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.778 -7.318 3.657 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.573 -8.170 1.999 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.531 -7.278 3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.817 -10.245 3.194 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.333 -9.637 3.829 1.00 0.00 H new ATOM 289 N ARG A 19 -0.312 -7.551 0.355 1.00 0.00 N ATOM 290 CA ARG A 19 -0.444 -6.923 -1.007 1.00 0.00 C ATOM 291 C ARG A 19 -1.784 -6.292 -1.220 1.00 0.00 C ATOM 292 O ARG A 19 -1.902 -5.334 -1.967 1.00 0.00 O ATOM 293 CB ARG A 19 -0.211 -8.001 -2.090 1.00 0.00 C ATOM 294 CG ARG A 19 0.059 -7.355 -3.460 1.00 0.00 C ATOM 295 CD ARG A 19 -1.216 -7.389 -4.314 1.00 0.00 C ATOM 296 NE ARG A 19 -1.384 -8.744 -4.924 1.00 0.00 N ATOM 297 CZ ARG A 19 -2.258 -9.587 -4.432 1.00 0.00 C ATOM 298 NH1 ARG A 19 -3.542 -9.380 -4.612 1.00 0.00 N ATOM 299 NH2 ARG A 19 -1.845 -10.631 -3.761 1.00 0.00 N ATOM 0 H ARG A 19 0.016 -8.516 0.323 1.00 0.00 H new ATOM 0 HA ARG A 19 0.305 -6.134 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.634 -8.629 -1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.084 -8.651 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.391 -6.325 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.863 -7.886 -3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.083 -7.148 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.160 -6.633 -5.097 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.815 -9.013 -5.727 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.859 -8.563 -5.135 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.223 -10.036 -4.229 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.846 -10.786 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.522 -11.290 -3.376 1.00 0.00 H new ATOM 313 N VAL A 20 -2.779 -6.832 -0.612 1.00 0.00 N ATOM 314 CA VAL A 20 -4.130 -6.298 -0.817 1.00 0.00 C ATOM 315 C VAL A 20 -4.418 -5.130 0.115 1.00 0.00 C ATOM 316 O VAL A 20 -4.870 -4.100 -0.326 1.00 0.00 O ATOM 317 CB VAL A 20 -5.160 -7.438 -0.674 1.00 0.00 C ATOM 318 CG1 VAL A 20 -4.867 -8.537 -1.696 1.00 0.00 C ATOM 319 CG2 VAL A 20 -5.145 -8.032 0.717 1.00 0.00 C ATOM 0 H VAL A 20 -2.715 -7.627 0.024 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.207 -5.897 -1.828 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.148 -7.014 -0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.598 -9.338 -1.589 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.927 -8.123 -2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.866 -8.934 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.883 -8.831 0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.155 -8.435 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.386 -7.258 1.446 1.00 0.00 H new ATOM 329 N GLU A 21 -4.117 -5.282 1.369 1.00 0.00 N ATOM 330 CA GLU A 21 -4.293 -4.156 2.380 1.00 0.00 C ATOM 331 C GLU A 21 -3.563 -2.903 1.824 1.00 0.00 C ATOM 332 O GLU A 21 -4.067 -1.794 1.887 1.00 0.00 O ATOM 333 CB GLU A 21 -3.669 -4.546 3.733 1.00 0.00 C ATOM 334 CG GLU A 21 -4.420 -5.738 4.356 1.00 0.00 C ATOM 335 CD GLU A 21 -5.079 -5.323 5.674 1.00 0.00 C ATOM 336 OE1 GLU A 21 -4.378 -5.244 6.670 1.00 0.00 O ATOM 337 OE2 GLU A 21 -6.277 -5.095 5.667 1.00 0.00 O ATOM 0 H GLU A 21 -3.748 -6.147 1.764 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.354 -3.957 2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.619 -4.804 3.594 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.701 -3.694 4.413 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.178 -6.102 3.662 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.727 -6.561 4.532 1.00 0.00 H new ATOM 344 N TRP A 22 -2.401 -3.129 1.217 1.00 0.00 N ATOM 345 CA TRP A 22 -1.587 -2.053 0.549 1.00 0.00 C ATOM 346 C TRP A 22 -2.390 -1.509 -0.645 1.00 0.00 C ATOM 347 O TRP A 22 -2.722 -0.342 -0.709 1.00 0.00 O ATOM 348 CB TRP A 22 -0.322 -2.738 0.017 1.00 0.00 C ATOM 349 CG TRP A 22 0.795 -1.771 -0.143 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.710 -1.475 0.795 1.00 0.00 C ATOM 351 CD2 TRP A 22 1.143 -1.007 -1.322 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.584 -0.532 0.279 1.00 0.00 N ATOM 353 CE2 TRP A 22 2.279 -0.220 -1.032 1.00 0.00 C ATOM 354 CE3 TRP A 22 0.574 -0.917 -2.602 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.837 0.633 -1.983 1.00 0.00 C ATOM 356 CZ3 TRP A 22 1.135 -0.062 -3.566 1.00 0.00 C ATOM 357 CH2 TRP A 22 2.265 0.710 -3.256 1.00 0.00 C ATOM 0 H TRP A 22 -1.976 -4.054 1.161 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.347 -1.239 1.233 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.022 -3.532 0.701 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.538 -3.208 -0.942 1.00 0.00 H new ATOM 0 HD1 TRP A 22 1.757 -1.901 1.786 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.357 -0.119 0.802 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.297 -1.506 -2.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.704 1.229 -1.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.694 0.001 -4.550 1.00 0.00 H new ATOM 0 HH2 TRP A 22 2.693 1.364 -4.001 1.00 0.00 H new ATOM 368 N LEU A 23 -2.710 -2.407 -1.564 1.00 0.00 N ATOM 369 CA LEU A 23 -3.525 -2.107 -2.796 1.00 0.00 C ATOM 370 C LEU A 23 -4.824 -1.350 -2.407 1.00 0.00 C ATOM 371 O LEU A 23 -5.285 -0.487 -3.136 1.00 0.00 O ATOM 372 CB LEU A 23 -3.798 -3.508 -3.443 1.00 0.00 C ATOM 373 CG LEU A 23 -5.093 -3.656 -4.276 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.352 -3.621 -3.395 1.00 0.00 C ATOM 375 CD2 LEU A 23 -5.172 -2.583 -5.374 1.00 0.00 C ATOM 0 H LEU A 23 -2.422 -3.384 -1.502 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.017 -1.452 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.952 -3.756 -4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.821 -4.251 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.053 -4.635 -4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.238 -3.728 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.315 -4.439 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.397 -2.671 -2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.093 -2.712 -5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.164 -1.593 -4.917 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.316 -2.682 -6.041 1.00 0.00 H new ATOM 387 N ARG A 24 -5.396 -1.674 -1.259 1.00 0.00 N ATOM 388 CA ARG A 24 -6.656 -1.010 -0.783 1.00 0.00 C ATOM 389 C ARG A 24 -6.343 0.416 -0.284 1.00 0.00 C ATOM 390 O ARG A 24 -7.014 1.358 -0.666 1.00 0.00 O ATOM 391 CB ARG A 24 -7.268 -1.870 0.348 1.00 0.00 C ATOM 392 CG ARG A 24 -8.437 -1.142 1.034 1.00 0.00 C ATOM 393 CD ARG A 24 -7.967 -0.565 2.377 1.00 0.00 C ATOM 394 NE ARG A 24 -8.325 -1.504 3.483 1.00 0.00 N ATOM 395 CZ ARG A 24 -7.492 -2.447 3.844 1.00 0.00 C ATOM 396 NH1 ARG A 24 -6.497 -2.166 4.650 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.655 -3.667 3.393 1.00 0.00 N ATOM 0 H ARG A 24 -5.031 -2.384 -0.624 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.372 -0.928 -1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.617 -2.818 -0.061 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.500 -2.105 1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.807 -0.342 0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.265 -1.832 1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.889 -0.405 2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.430 0.407 2.548 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.222 -1.410 3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.373 -1.214 4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.847 -2.899 4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.429 -3.879 2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.008 -4.405 3.672 1.00 0.00 H new ATOM 411 N LYS A 25 -5.335 0.571 0.563 1.00 0.00 N ATOM 412 CA LYS A 25 -4.970 1.932 1.094 1.00 0.00 C ATOM 413 C LYS A 25 -4.476 2.843 -0.036 1.00 0.00 C ATOM 414 O LYS A 25 -4.835 3.999 -0.093 1.00 0.00 O ATOM 415 CB LYS A 25 -3.886 1.789 2.185 1.00 0.00 C ATOM 416 CG LYS A 25 -3.551 3.161 2.805 1.00 0.00 C ATOM 417 CD LYS A 25 -4.757 3.716 3.586 1.00 0.00 C ATOM 418 CE LYS A 25 -4.847 5.238 3.395 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.736 5.562 2.236 1.00 0.00 N ATOM 0 H LYS A 25 -4.751 -0.191 0.907 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.858 2.389 1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.233 1.108 2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.986 1.349 1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.694 3.065 3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.267 3.861 2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.675 3.242 3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.656 3.479 4.645 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.235 5.703 4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.852 5.650 3.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.670 6.577 2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.438 5.012 1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.719 5.322 2.475 1.00 0.00 H new ATOM 433 N LYS A 26 -3.678 2.312 -0.922 1.00 0.00 N ATOM 434 CA LYS A 26 -3.133 3.108 -2.085 1.00 0.00 C ATOM 435 C LYS A 26 -4.270 3.548 -3.010 1.00 0.00 C ATOM 436 O LYS A 26 -4.331 4.692 -3.427 1.00 0.00 O ATOM 437 CB LYS A 26 -2.102 2.266 -2.857 1.00 0.00 C ATOM 438 CG LYS A 26 -0.690 2.654 -2.404 1.00 0.00 C ATOM 439 CD LYS A 26 -0.409 2.066 -1.012 1.00 0.00 C ATOM 440 CE LYS A 26 0.311 3.097 -0.137 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.676 3.769 0.760 1.00 0.00 N ATOM 0 H LYS A 26 -3.368 1.340 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.640 4.002 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.275 1.205 -2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.210 2.430 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.045 2.286 -3.119 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.592 3.739 -2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.345 1.768 -0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.201 1.168 -1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.084 2.609 0.457 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.810 3.836 -0.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.171 4.258 1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.228 4.460 0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.317 3.057 1.166 1.00 0.00 H new ATOM 455 N LEU A 27 -5.182 2.653 -3.278 1.00 0.00 N ATOM 456 CA LEU A 27 -6.382 2.976 -4.128 1.00 0.00 C ATOM 457 C LEU A 27 -7.246 4.019 -3.375 1.00 0.00 C ATOM 458 O LEU A 27 -7.746 4.958 -3.969 1.00 0.00 O ATOM 459 CB LEU A 27 -7.185 1.683 -4.373 1.00 0.00 C ATOM 460 CG LEU A 27 -8.383 1.948 -5.304 1.00 0.00 C ATOM 461 CD1 LEU A 27 -8.117 1.332 -6.680 1.00 0.00 C ATOM 462 CD2 LEU A 27 -9.640 1.313 -4.700 1.00 0.00 C ATOM 0 H LEU A 27 -5.152 1.691 -2.940 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.078 3.387 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.537 0.926 -4.814 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.539 1.285 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.526 3.023 -5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.968 1.522 -7.334 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.221 1.778 -7.111 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.973 0.257 -6.576 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.491 1.498 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.490 0.239 -4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.834 1.751 -3.721 1.00 0.00 H new ATOM 474 N GLN A 28 -7.382 3.861 -2.061 1.00 0.00 N ATOM 475 CA GLN A 28 -8.169 4.830 -1.220 1.00 0.00 C ATOM 476 C GLN A 28 -7.440 6.188 -1.105 1.00 0.00 C ATOM 477 O GLN A 28 -8.072 7.222 -0.960 1.00 0.00 O ATOM 478 CB GLN A 28 -8.385 4.213 0.176 1.00 0.00 C ATOM 479 CG GLN A 28 -9.405 5.032 0.983 1.00 0.00 C ATOM 480 CD GLN A 28 -10.807 4.865 0.383 1.00 0.00 C ATOM 481 OE1 GLN A 28 -11.490 3.903 0.669 1.00 0.00 O ATOM 482 NE2 GLN A 28 -11.271 5.764 -0.445 1.00 0.00 N ATOM 0 H GLN A 28 -6.972 3.088 -1.537 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.132 5.016 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.735 3.186 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.437 4.175 0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.405 4.705 2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.122 6.085 0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.702 6.574 -0.689 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.202 5.655 -0.847 1.00 0.00 H new ATOM 491 N ASP A 29 -6.131 6.177 -1.195 1.00 0.00 N ATOM 492 CA ASP A 29 -5.315 7.441 -1.126 1.00 0.00 C ATOM 493 C ASP A 29 -5.571 8.279 -2.378 1.00 0.00 C ATOM 494 O ASP A 29 -5.832 9.469 -2.306 1.00 0.00 O ATOM 495 CB ASP A 29 -3.814 7.093 -1.045 1.00 0.00 C ATOM 496 CG ASP A 29 -3.371 6.885 0.412 1.00 0.00 C ATOM 497 OD1 ASP A 29 -3.595 7.766 1.228 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.802 5.843 0.687 1.00 0.00 O ATOM 0 H ASP A 29 -5.578 5.328 -1.316 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.603 8.005 -0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.616 6.189 -1.621 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.227 7.893 -1.496 1.00 0.00 H new ATOM 503 N VAL A 30 -5.519 7.635 -3.513 1.00 0.00 N ATOM 504 CA VAL A 30 -5.776 8.320 -4.833 1.00 0.00 C ATOM 505 C VAL A 30 -7.294 8.247 -5.197 1.00 0.00 C ATOM 506 O VAL A 30 -7.674 8.437 -6.343 1.00 0.00 O ATOM 507 CB VAL A 30 -4.912 7.659 -5.942 1.00 0.00 C ATOM 508 CG1 VAL A 30 -4.850 8.570 -7.176 1.00 0.00 C ATOM 509 CG2 VAL A 30 -3.475 7.427 -5.438 1.00 0.00 C ATOM 0 H VAL A 30 -5.305 6.641 -3.592 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.498 9.371 -4.751 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.370 6.705 -6.203 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.242 8.097 -7.947 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.858 8.734 -7.558 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.406 9.527 -6.900 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.883 6.963 -6.227 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.028 8.382 -5.162 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.496 6.771 -4.567 1.00 0.00 H new ATOM 519 N HIS A 31 -8.164 8.022 -4.221 1.00 0.00 N ATOM 520 CA HIS A 31 -9.644 7.987 -4.476 1.00 0.00 C ATOM 521 C HIS A 31 -10.181 9.420 -4.325 1.00 0.00 C ATOM 522 O HIS A 31 -10.901 9.914 -5.177 1.00 0.00 O ATOM 523 CB HIS A 31 -10.332 7.067 -3.447 1.00 0.00 C ATOM 524 CG HIS A 31 -10.943 5.870 -4.127 1.00 0.00 C ATOM 525 ND1 HIS A 31 -11.802 5.985 -5.210 1.00 0.00 N ATOM 526 CD2 HIS A 31 -10.840 4.525 -3.873 1.00 0.00 C ATOM 527 CE1 HIS A 31 -12.177 4.742 -5.564 1.00 0.00 C ATOM 528 NE2 HIS A 31 -11.619 3.816 -4.781 1.00 0.00 N ATOM 0 H HIS A 31 -7.900 7.860 -3.249 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.847 7.604 -5.476 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.606 6.738 -2.704 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.104 7.622 -2.914 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -12.096 6.854 -5.657 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.244 4.084 -3.087 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.847 4.521 -6.381 1.00 0.00 H new