USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=3 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= 0.189 K(o=0.19,f=-0.53) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 161:sc= -0.147 (180deg=-1.07) USER MOD Single : A 25 LYS NZ :NH3+ -177:sc= 0.832 (180deg=0.789) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.551 K(o=-0.55,f=-2.1!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 5.137 -6.925 -2.002 1.00 0.00 N ATOM 214 CA LEU A 14 4.499 -6.445 -0.727 1.00 0.00 C ATOM 215 C LEU A 14 3.678 -7.591 -0.028 1.00 0.00 C ATOM 216 O LEU A 14 2.751 -7.331 0.689 1.00 0.00 O ATOM 217 CB LEU A 14 3.659 -5.166 -1.092 1.00 0.00 C ATOM 218 CG LEU A 14 2.139 -5.426 -1.192 1.00 0.00 C ATOM 219 CD1 LEU A 14 1.449 -4.833 0.040 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.522 -4.778 -2.452 1.00 0.00 C ATOM 0 HA LEU A 14 5.242 -6.169 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.838 -4.398 -0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.014 -4.769 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 14 1.991 -6.504 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.376 -5.012 -0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.844 -5.304 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.636 -3.760 0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.452 -4.986 -2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.681 -3.700 -2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.997 -5.190 -3.343 1.00 0.00 H new ATOM 232 N ASN A 15 4.053 -8.853 -0.232 1.00 0.00 N ATOM 233 CA ASN A 15 3.352 -10.063 0.383 1.00 0.00 C ATOM 234 C ASN A 15 1.955 -10.283 -0.254 1.00 0.00 C ATOM 235 O ASN A 15 1.393 -9.393 -0.855 1.00 0.00 O ATOM 236 CB ASN A 15 3.222 -9.934 1.912 1.00 0.00 C ATOM 237 CG ASN A 15 4.098 -10.967 2.631 1.00 0.00 C ATOM 238 OD1 ASN A 15 4.164 -12.116 2.237 1.00 0.00 O ATOM 239 ND2 ASN A 15 4.764 -10.609 3.692 1.00 0.00 N ATOM 0 H ASN A 15 4.846 -9.104 -0.822 1.00 0.00 H new ATOM 0 HA ASN A 15 3.975 -10.932 0.170 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.511 -8.930 2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.181 -10.070 2.204 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.338 -11.291 4.188 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.712 -9.647 4.026 1.00 0.00 H new ATOM 246 N SER A 16 1.415 -11.489 -0.144 1.00 0.00 N ATOM 247 CA SER A 16 0.072 -11.819 -0.772 1.00 0.00 C ATOM 248 C SER A 16 -1.084 -11.034 -0.113 1.00 0.00 C ATOM 249 O SER A 16 -1.571 -10.076 -0.691 1.00 0.00 O ATOM 250 CB SER A 16 -0.188 -13.331 -0.679 1.00 0.00 C ATOM 251 OG SER A 16 0.761 -14.022 -1.483 1.00 0.00 O ATOM 0 H SER A 16 1.849 -12.265 0.357 1.00 0.00 H new ATOM 0 HA SER A 16 0.111 -11.519 -1.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.113 -13.661 0.357 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.200 -13.559 -1.014 1.00 0.00 H new ATOM 0 HG SER A 16 0.599 -14.987 -1.424 1.00 0.00 H new ATOM 257 N MET A 17 -1.527 -11.416 1.084 1.00 0.00 N ATOM 258 CA MET A 17 -2.652 -10.661 1.765 1.00 0.00 C ATOM 259 C MET A 17 -2.183 -9.257 2.178 1.00 0.00 C ATOM 260 O MET A 17 -2.978 -8.347 2.283 1.00 0.00 O ATOM 261 CB MET A 17 -3.154 -11.442 2.991 1.00 0.00 C ATOM 262 CG MET A 17 -4.524 -10.906 3.438 1.00 0.00 C ATOM 263 SD MET A 17 -4.463 -10.469 5.198 1.00 0.00 S ATOM 264 CE MET A 17 -4.450 -8.667 5.007 1.00 0.00 C ATOM 0 H MET A 17 -1.160 -12.209 1.610 1.00 0.00 H new ATOM 0 HA MET A 17 -3.476 -10.556 1.060 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.231 -12.502 2.749 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.437 -11.353 3.807 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.795 -10.032 2.845 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.294 -11.659 3.266 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.750 -8.200 5.945 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.446 -8.337 4.741 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.147 -8.380 4.220 1.00 0.00 H new ATOM 274 N GLU A 18 -0.899 -9.065 2.337 1.00 0.00 N ATOM 275 CA GLU A 18 -0.364 -7.698 2.647 1.00 0.00 C ATOM 276 C GLU A 18 -0.628 -6.804 1.431 1.00 0.00 C ATOM 277 O GLU A 18 -0.961 -5.641 1.563 1.00 0.00 O ATOM 278 CB GLU A 18 1.144 -7.758 2.880 1.00 0.00 C ATOM 279 CG GLU A 18 1.466 -8.285 4.286 1.00 0.00 C ATOM 280 CD GLU A 18 2.635 -7.491 4.878 1.00 0.00 C ATOM 281 OE1 GLU A 18 3.769 -7.862 4.622 1.00 0.00 O ATOM 282 OE2 GLU A 18 2.376 -6.524 5.575 1.00 0.00 O ATOM 0 H GLU A 18 -0.192 -9.797 2.266 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.849 -7.310 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.605 -8.403 2.132 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.574 -6.765 2.753 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.590 -8.195 4.928 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.719 -9.344 4.239 1.00 0.00 H new ATOM 289 N ARG A 19 -0.482 -7.383 0.250 1.00 0.00 N ATOM 290 CA ARG A 19 -0.701 -6.649 -1.042 1.00 0.00 C ATOM 291 C ARG A 19 -2.061 -6.103 -1.167 1.00 0.00 C ATOM 292 O ARG A 19 -2.241 -5.037 -1.742 1.00 0.00 O ATOM 293 CB ARG A 19 -0.361 -7.535 -2.260 1.00 0.00 C ATOM 294 CG ARG A 19 -0.596 -6.780 -3.586 1.00 0.00 C ATOM 295 CD ARG A 19 -1.781 -7.392 -4.336 1.00 0.00 C ATOM 296 NE ARG A 19 -1.801 -6.863 -5.733 1.00 0.00 N ATOM 297 CZ ARG A 19 -2.796 -6.123 -6.148 1.00 0.00 C ATOM 298 NH1 ARG A 19 -3.879 -6.690 -6.622 1.00 0.00 N ATOM 299 NH2 ARG A 19 -2.705 -4.817 -6.084 1.00 0.00 N ATOM 0 H ARG A 19 -0.213 -8.360 0.131 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.016 -5.801 -1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.679 -7.855 -2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.973 -8.436 -2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.788 -5.726 -3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.300 -6.828 -4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.699 -8.479 -4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.714 -7.148 -3.828 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.033 -7.081 -6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.944 -7.707 -6.667 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.656 -6.114 -6.946 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.861 -4.382 -5.712 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.478 -4.235 -6.406 1.00 0.00 H new ATOM 313 N VAL A 20 -3.001 -6.785 -0.667 1.00 0.00 N ATOM 314 CA VAL A 20 -4.351 -6.285 -0.795 1.00 0.00 C ATOM 315 C VAL A 20 -4.616 -5.197 0.249 1.00 0.00 C ATOM 316 O VAL A 20 -5.166 -4.158 -0.058 1.00 0.00 O ATOM 317 CB VAL A 20 -5.297 -7.491 -0.699 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.640 -7.780 0.749 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.570 -7.259 -1.517 1.00 0.00 C ATOM 0 H VAL A 20 -2.896 -7.671 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.518 -5.800 -1.756 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.784 -8.358 -1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.311 -8.637 0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.727 -8.001 1.302 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.129 -6.910 1.188 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.221 -8.129 -1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.089 -6.378 -1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.307 -7.105 -2.564 1.00 0.00 H new ATOM 329 N GLU A 21 -4.174 -5.440 1.453 1.00 0.00 N ATOM 330 CA GLU A 21 -4.312 -4.437 2.574 1.00 0.00 C ATOM 331 C GLU A 21 -3.649 -3.119 2.119 1.00 0.00 C ATOM 332 O GLU A 21 -4.187 -2.043 2.329 1.00 0.00 O ATOM 333 CB GLU A 21 -3.621 -4.983 3.838 1.00 0.00 C ATOM 334 CG GLU A 21 -3.889 -4.067 5.048 1.00 0.00 C ATOM 335 CD GLU A 21 -5.377 -4.086 5.420 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.830 -5.089 5.950 1.00 0.00 O ATOM 337 OE2 GLU A 21 -6.041 -3.096 5.168 1.00 0.00 O ATOM 0 H GLU A 21 -3.711 -6.308 1.722 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.361 -4.259 2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.984 -5.989 4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.547 -5.061 3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.292 -4.395 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.580 -3.048 4.815 1.00 0.00 H new ATOM 344 N TRP A 22 -2.514 -3.226 1.439 1.00 0.00 N ATOM 345 CA TRP A 22 -1.813 -2.032 0.886 1.00 0.00 C ATOM 346 C TRP A 22 -2.676 -1.476 -0.247 1.00 0.00 C ATOM 347 O TRP A 22 -3.240 -0.429 -0.092 1.00 0.00 O ATOM 348 CB TRP A 22 -0.440 -2.466 0.343 1.00 0.00 C ATOM 349 CG TRP A 22 0.588 -1.383 0.524 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.827 -1.554 1.036 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.486 0.028 0.195 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.476 -0.333 1.040 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.685 0.672 0.549 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.527 0.792 -0.360 1.00 0.00 C ATOM 355 CZ2 TRP A 22 1.867 2.042 0.363 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -0.360 2.174 -0.553 1.00 0.00 C ATOM 357 CH2 TRP A 22 0.834 2.800 -0.183 1.00 0.00 C ATOM 0 H TRP A 22 -2.047 -4.113 1.248 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.662 -1.271 1.651 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.113 -3.370 0.857 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.527 -2.714 -0.715 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.241 -2.489 1.384 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.432 -0.197 1.370 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.455 0.321 -0.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.800 2.511 0.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.158 2.756 -0.990 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.955 3.865 -0.320 1.00 0.00 H new ATOM 368 N LEU A 23 -2.768 -2.183 -1.369 1.00 0.00 N ATOM 369 CA LEU A 23 -3.588 -1.742 -2.568 1.00 0.00 C ATOM 370 C LEU A 23 -4.933 -1.097 -2.149 1.00 0.00 C ATOM 371 O LEU A 23 -5.384 -0.167 -2.794 1.00 0.00 O ATOM 372 CB LEU A 23 -3.795 -2.943 -3.548 1.00 0.00 C ATOM 373 CG LEU A 23 -5.185 -3.614 -3.419 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.217 -2.878 -4.287 1.00 0.00 C ATOM 375 CD2 LEU A 23 -5.092 -5.066 -3.898 1.00 0.00 C ATOM 0 H LEU A 23 -2.293 -3.075 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.031 -0.965 -3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.663 -2.593 -4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.022 -3.689 -3.364 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.496 -3.575 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.189 -3.361 -4.186 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.292 -1.840 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.903 -2.909 -5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.069 -5.542 -3.809 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.773 -5.086 -4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.368 -5.605 -3.287 1.00 0.00 H new ATOM 387 N ARG A 24 -5.539 -1.550 -1.053 1.00 0.00 N ATOM 388 CA ARG A 24 -6.817 -0.917 -0.561 1.00 0.00 C ATOM 389 C ARG A 24 -6.500 0.561 -0.234 1.00 0.00 C ATOM 390 O ARG A 24 -7.141 1.467 -0.739 1.00 0.00 O ATOM 391 CB ARG A 24 -7.314 -1.659 0.693 1.00 0.00 C ATOM 392 CG ARG A 24 -8.299 -2.764 0.282 1.00 0.00 C ATOM 393 CD ARG A 24 -7.972 -4.062 1.030 1.00 0.00 C ATOM 394 NE ARG A 24 -8.985 -4.293 2.103 1.00 0.00 N ATOM 395 CZ ARG A 24 -8.624 -4.291 3.360 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.051 -5.354 3.875 1.00 0.00 N ATOM 397 NH2 ARG A 24 -8.838 -3.229 4.095 1.00 0.00 N ATOM 0 H ARG A 24 -5.200 -2.327 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.602 -0.975 -1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.470 -2.092 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.800 -0.959 1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.320 -2.454 0.504 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.244 -2.931 -0.794 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.966 -4.902 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.974 -4.001 1.465 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.961 -4.453 1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.889 -6.177 3.295 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.768 -5.357 4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.285 -2.408 3.687 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.558 -3.223 5.076 1.00 0.00 H new ATOM 411 N LYS A 25 -5.449 0.783 0.542 1.00 0.00 N ATOM 412 CA LYS A 25 -4.968 2.170 0.871 1.00 0.00 C ATOM 413 C LYS A 25 -4.316 2.817 -0.373 1.00 0.00 C ATOM 414 O LYS A 25 -4.395 4.011 -0.551 1.00 0.00 O ATOM 415 CB LYS A 25 -3.937 2.097 2.015 1.00 0.00 C ATOM 416 CG LYS A 25 -4.571 2.578 3.330 1.00 0.00 C ATOM 417 CD LYS A 25 -4.913 1.372 4.217 1.00 0.00 C ATOM 418 CE LYS A 25 -6.330 0.872 3.897 1.00 0.00 C ATOM 419 NZ LYS A 25 -6.310 -0.601 3.662 1.00 0.00 N ATOM 0 H LYS A 25 -4.896 0.039 0.968 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.818 2.778 1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.579 1.073 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.070 2.713 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.884 3.242 3.854 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.473 3.153 3.120 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.190 0.573 4.053 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.846 1.652 5.268 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.003 1.108 4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.715 1.384 3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.263 -0.923 3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.644 -0.821 2.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.010 -1.087 4.531 1.00 0.00 H new ATOM 433 N LYS A 26 -3.702 2.017 -1.228 1.00 0.00 N ATOM 434 CA LYS A 26 -3.049 2.532 -2.500 1.00 0.00 C ATOM 435 C LYS A 26 -4.110 3.160 -3.420 1.00 0.00 C ATOM 436 O LYS A 26 -3.849 4.140 -4.096 1.00 0.00 O ATOM 437 CB LYS A 26 -2.303 1.384 -3.224 1.00 0.00 C ATOM 438 CG LYS A 26 -0.927 1.865 -3.729 1.00 0.00 C ATOM 439 CD LYS A 26 0.160 0.795 -3.453 1.00 0.00 C ATOM 440 CE LYS A 26 1.535 1.462 -3.294 1.00 0.00 C ATOM 441 NZ LYS A 26 2.026 1.953 -4.620 1.00 0.00 N ATOM 0 H LYS A 26 -3.622 1.008 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.320 3.300 -2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.173 0.542 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.900 1.027 -4.063 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.978 2.072 -4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.659 2.799 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.089 0.239 -2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.189 0.076 -4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.465 2.294 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.247 0.751 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.956 2.402 -4.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.110 1.152 -5.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.353 2.647 -5.004 1.00 0.00 H new ATOM 455 N LEU A 27 -5.313 2.637 -3.384 1.00 0.00 N ATOM 456 CA LEU A 27 -6.447 3.222 -4.174 1.00 0.00 C ATOM 457 C LEU A 27 -6.874 4.517 -3.448 1.00 0.00 C ATOM 458 O LEU A 27 -7.023 5.556 -4.070 1.00 0.00 O ATOM 459 CB LEU A 27 -7.618 2.222 -4.242 1.00 0.00 C ATOM 460 CG LEU A 27 -8.347 2.345 -5.592 1.00 0.00 C ATOM 461 CD1 LEU A 27 -9.233 1.114 -5.806 1.00 0.00 C ATOM 462 CD2 LEU A 27 -9.225 3.604 -5.606 1.00 0.00 C ATOM 0 H LEU A 27 -5.562 1.816 -2.832 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.145 3.438 -5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.245 1.206 -4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.315 2.412 -3.426 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.606 2.414 -6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.750 1.200 -6.762 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.615 0.216 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.966 1.049 -5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.736 3.681 -6.566 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.963 3.542 -4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.601 4.485 -5.456 1.00 0.00 H new ATOM 474 N GLN A 28 -6.990 4.461 -2.115 1.00 0.00 N ATOM 475 CA GLN A 28 -7.329 5.685 -1.281 1.00 0.00 C ATOM 476 C GLN A 28 -6.193 6.695 -1.292 1.00 0.00 C ATOM 477 O GLN A 28 -6.371 7.808 -0.818 1.00 0.00 O ATOM 478 CB GLN A 28 -7.601 5.289 0.189 1.00 0.00 C ATOM 479 CG GLN A 28 -8.701 4.222 0.300 1.00 0.00 C ATOM 480 CD GLN A 28 -8.589 3.489 1.646 1.00 0.00 C ATOM 481 OE1 GLN A 28 -8.381 2.295 1.682 1.00 0.00 O ATOM 482 NE2 GLN A 28 -8.724 4.153 2.764 1.00 0.00 N ATOM 0 H GLN A 28 -6.862 3.608 -1.571 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.220 6.130 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.683 4.912 0.639 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.894 6.173 0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.682 4.689 0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.612 3.509 -0.520 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.899 5.158 2.743 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -8.654 3.666 3.658 1.00 0.00 H new ATOM 491 N ASP A 29 -5.054 6.349 -1.840 1.00 0.00 N ATOM 492 CA ASP A 29 -3.945 7.316 -1.890 1.00 0.00 C ATOM 493 C ASP A 29 -4.301 8.427 -2.881 1.00 0.00 C ATOM 494 O ASP A 29 -4.098 9.601 -2.619 1.00 0.00 O ATOM 495 CB ASP A 29 -2.634 6.620 -2.288 1.00 0.00 C ATOM 496 CG ASP A 29 -1.739 6.411 -1.062 1.00 0.00 C ATOM 497 OD1 ASP A 29 -1.111 7.367 -0.638 1.00 0.00 O ATOM 498 OD2 ASP A 29 -1.690 5.292 -0.575 1.00 0.00 O ATOM 0 H ASP A 29 -4.857 5.437 -2.251 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.795 7.751 -0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.853 5.659 -2.753 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.108 7.221 -3.030 1.00 0.00 H new ATOM 503 N VAL A 30 -4.941 8.046 -3.958 1.00 0.00 N ATOM 504 CA VAL A 30 -5.480 9.028 -4.964 1.00 0.00 C ATOM 505 C VAL A 30 -6.934 9.353 -4.508 1.00 0.00 C ATOM 506 O VAL A 30 -7.868 9.375 -5.298 1.00 0.00 O ATOM 507 CB VAL A 30 -5.488 8.390 -6.370 1.00 0.00 C ATOM 508 CG1 VAL A 30 -5.729 9.470 -7.434 1.00 0.00 C ATOM 509 CG2 VAL A 30 -4.144 7.700 -6.660 1.00 0.00 C ATOM 0 H VAL A 30 -5.120 7.070 -4.193 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.869 9.929 -5.017 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.288 7.650 -6.402 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.733 9.012 -8.423 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.690 9.951 -7.253 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.935 10.215 -7.383 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.170 7.257 -7.655 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.340 8.434 -6.611 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.969 6.919 -5.920 1.00 0.00 H new ATOM 519 N HIS A 31 -7.108 9.558 -3.197 1.00 0.00 N ATOM 520 CA HIS A 31 -8.439 9.838 -2.557 1.00 0.00 C ATOM 521 C HIS A 31 -9.413 8.654 -2.692 1.00 0.00 C ATOM 522 O HIS A 31 -10.585 8.804 -2.373 1.00 0.00 O ATOM 523 CB HIS A 31 -9.104 11.035 -3.196 1.00 0.00 C ATOM 524 CG HIS A 31 -8.275 12.280 -3.000 1.00 0.00 C ATOM 525 ND1 HIS A 31 -7.319 12.683 -3.919 1.00 0.00 N ATOM 526 CD2 HIS A 31 -8.245 13.214 -1.994 1.00 0.00 C ATOM 527 CE1 HIS A 31 -6.760 13.814 -3.453 1.00 0.00 C ATOM 528 NE2 HIS A 31 -7.288 14.181 -2.282 1.00 0.00 N ATOM 0 H HIS A 31 -6.337 9.538 -2.530 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.228 10.022 -1.504 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.246 10.852 -4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.094 11.180 -2.763 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.870 13.200 -1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.980 14.359 -3.963 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.042 14.996 -1.720 1.00 0.00 H new