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= 0.639 K(o=0.64,f=-4.1!) 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+ -174:sc= 0.665 (180deg=0.605) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0556) USER MOD Single : A 28 GLN : amide:sc= -0.576 X(o=-0.58,f=-0.28) USER MOD Single : A 31 HIS : no HE2:sc= 0.375 K(o=0.37,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 4.702 -6.189 1.423 1.00 0.00 N ATOM 214 CA LEU A 14 3.672 -7.249 1.736 1.00 0.00 C ATOM 215 C LEU A 14 3.931 -8.481 0.824 1.00 0.00 C ATOM 216 O LEU A 14 5.055 -8.724 0.411 1.00 0.00 O ATOM 217 CB LEU A 14 2.214 -6.738 1.528 1.00 0.00 C ATOM 218 CG LEU A 14 2.093 -5.217 1.443 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.136 -4.781 -0.028 1.00 0.00 C ATOM 220 CD2 LEU A 14 0.754 -4.750 2.048 1.00 0.00 C ATOM 0 HA LEU A 14 3.771 -7.518 2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.814 -7.175 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.594 -7.096 2.350 1.00 0.00 H new ATOM 0 HG LEU A 14 2.920 -4.773 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.050 -3.696 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.080 -5.095 -0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.309 -5.242 -0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.683 -3.664 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.071 -5.203 1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.702 -5.052 3.094 1.00 0.00 H new ATOM 232 N ASN A 15 2.900 -9.259 0.514 1.00 0.00 N ATOM 233 CA ASN A 15 3.081 -10.477 -0.368 1.00 0.00 C ATOM 234 C ASN A 15 1.812 -10.754 -1.213 1.00 0.00 C ATOM 235 O ASN A 15 1.855 -10.637 -2.425 1.00 0.00 O ATOM 236 CB ASN A 15 3.446 -11.731 0.473 1.00 0.00 C ATOM 237 CG ASN A 15 2.870 -11.654 1.900 1.00 0.00 C ATOM 238 OD1 ASN A 15 1.675 -11.759 2.093 1.00 0.00 O ATOM 239 ND2 ASN A 15 3.676 -11.469 2.910 1.00 0.00 N ATOM 0 H ASN A 15 1.944 -9.102 0.834 1.00 0.00 H new ATOM 0 HA ASN A 15 3.907 -10.264 -1.047 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.067 -12.624 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.530 -11.831 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.302 -11.413 3.857 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.680 -11.380 2.752 1.00 0.00 H new ATOM 246 N SER A 16 0.696 -11.122 -0.591 1.00 0.00 N ATOM 247 CA SER A 16 -0.570 -11.409 -1.362 1.00 0.00 C ATOM 248 C SER A 16 -1.778 -10.867 -0.570 1.00 0.00 C ATOM 249 O SER A 16 -2.257 -9.782 -0.864 1.00 0.00 O ATOM 250 CB SER A 16 -0.693 -12.926 -1.605 1.00 0.00 C ATOM 251 OG SER A 16 -1.875 -13.194 -2.353 1.00 0.00 O ATOM 0 H SER A 16 0.613 -11.234 0.419 1.00 0.00 H new ATOM 0 HA SER A 16 -0.543 -10.913 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.181 -13.291 -2.144 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.725 -13.456 -0.653 1.00 0.00 H new ATOM 0 HG SER A 16 -1.952 -14.158 -2.509 1.00 0.00 H new ATOM 257 N MET A 17 -2.248 -11.579 0.458 1.00 0.00 N ATOM 258 CA MET A 17 -3.397 -11.058 1.295 1.00 0.00 C ATOM 259 C MET A 17 -2.925 -9.849 2.107 1.00 0.00 C ATOM 260 O MET A 17 -3.699 -8.961 2.400 1.00 0.00 O ATOM 261 CB MET A 17 -3.940 -12.156 2.226 1.00 0.00 C ATOM 262 CG MET A 17 -5.461 -12.007 2.382 1.00 0.00 C ATOM 263 SD MET A 17 -5.838 -11.099 3.904 1.00 0.00 S ATOM 264 CE MET A 17 -5.768 -12.505 5.043 1.00 0.00 C ATOM 0 H MET A 17 -1.885 -12.488 0.745 1.00 0.00 H new ATOM 0 HA MET A 17 -4.208 -10.754 0.633 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.702 -13.139 1.820 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.458 -12.089 3.201 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.874 -11.480 1.522 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.931 -12.990 2.409 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.975 -12.163 6.057 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.512 -13.247 4.752 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.775 -12.953 5.007 1.00 0.00 H new ATOM 274 N GLU A 18 -1.647 -9.775 2.392 1.00 0.00 N ATOM 275 CA GLU A 18 -1.089 -8.575 3.081 1.00 0.00 C ATOM 276 C GLU A 18 -0.987 -7.490 2.022 1.00 0.00 C ATOM 277 O GLU A 18 -1.404 -6.379 2.231 1.00 0.00 O ATOM 278 CB GLU A 18 0.312 -8.837 3.644 1.00 0.00 C ATOM 279 CG GLU A 18 0.214 -9.637 4.950 1.00 0.00 C ATOM 280 CD GLU A 18 1.598 -10.158 5.350 1.00 0.00 C ATOM 281 OE1 GLU A 18 2.442 -9.349 5.708 1.00 0.00 O ATOM 282 OE2 GLU A 18 1.793 -11.360 5.290 1.00 0.00 O ATOM 0 H GLU A 18 -0.964 -10.501 2.174 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.731 -8.299 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.908 -9.387 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.822 -7.891 3.825 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.190 -9.007 5.743 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.476 -10.472 4.824 1.00 0.00 H new ATOM 289 N ARG A 19 -0.443 -7.861 0.872 1.00 0.00 N ATOM 290 CA ARG A 19 -0.256 -6.928 -0.308 1.00 0.00 C ATOM 291 C ARG A 19 -1.507 -6.222 -0.736 1.00 0.00 C ATOM 292 O ARG A 19 -1.437 -5.187 -1.387 1.00 0.00 O ATOM 293 CB ARG A 19 0.352 -7.703 -1.491 1.00 0.00 C ATOM 294 CG ARG A 19 1.072 -6.749 -2.455 1.00 0.00 C ATOM 295 CD ARG A 19 2.558 -7.123 -2.546 1.00 0.00 C ATOM 296 NE ARG A 19 2.778 -8.074 -3.681 1.00 0.00 N ATOM 297 CZ ARG A 19 3.992 -8.404 -4.034 1.00 0.00 C ATOM 298 NH1 ARG A 19 4.721 -7.565 -4.731 1.00 0.00 N ATOM 299 NH2 ARG A 19 4.472 -9.577 -3.700 1.00 0.00 N ATOM 0 H ARG A 19 -0.109 -8.809 0.697 1.00 0.00 H new ATOM 0 HA ARG A 19 0.425 -6.145 0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.054 -8.450 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.434 -8.240 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.614 -6.801 -3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.967 -5.721 -2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.159 -6.225 -2.691 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.885 -7.578 -1.611 1.00 0.00 H new ATOM 0 HE ARG A 19 1.979 -8.465 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.340 -6.657 -4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.669 -7.821 -5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.898 -10.230 -3.166 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.419 -9.837 -3.974 1.00 0.00 H new ATOM 313 N VAL A 20 -2.623 -6.720 -0.363 1.00 0.00 N ATOM 314 CA VAL A 20 -3.867 -6.044 -0.718 1.00 0.00 C ATOM 315 C VAL A 20 -4.101 -4.864 0.223 1.00 0.00 C ATOM 316 O VAL A 20 -4.590 -3.838 -0.185 1.00 0.00 O ATOM 317 CB VAL A 20 -4.981 -7.087 -0.669 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.399 -7.350 0.773 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.184 -6.652 -1.511 1.00 0.00 C ATOM 0 H VAL A 20 -2.730 -7.577 0.179 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.833 -5.623 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.596 -8.014 -1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.194 -8.096 0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.543 -7.718 1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.759 -6.424 1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.961 -7.415 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.574 -5.709 -1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.875 -6.523 -2.548 1.00 0.00 H new ATOM 329 N GLU A 21 -3.680 -5.014 1.451 1.00 0.00 N ATOM 330 CA GLU A 21 -3.760 -3.894 2.469 1.00 0.00 C ATOM 331 C GLU A 21 -3.048 -2.660 1.866 1.00 0.00 C ATOM 332 O GLU A 21 -3.504 -1.540 2.022 1.00 0.00 O ATOM 333 CB GLU A 21 -3.078 -4.303 3.786 1.00 0.00 C ATOM 334 CG GLU A 21 -3.715 -5.595 4.336 1.00 0.00 C ATOM 335 CD GLU A 21 -3.924 -5.479 5.850 1.00 0.00 C ATOM 336 OE1 GLU A 21 -4.951 -4.954 6.250 1.00 0.00 O ATOM 337 OE2 GLU A 21 -3.054 -5.919 6.582 1.00 0.00 O ATOM 0 H GLU A 21 -3.274 -5.878 1.810 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.803 -3.668 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.012 -4.457 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.174 -3.501 4.518 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.670 -5.777 3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.074 -6.448 4.114 1.00 0.00 H new ATOM 344 N TRP A 22 -1.979 -2.902 1.097 1.00 0.00 N ATOM 345 CA TRP A 22 -1.248 -1.820 0.359 1.00 0.00 C ATOM 346 C TRP A 22 -2.257 -1.255 -0.646 1.00 0.00 C ATOM 347 O TRP A 22 -2.855 -0.229 -0.403 1.00 0.00 O ATOM 348 CB TRP A 22 -0.028 -2.492 -0.363 1.00 0.00 C ATOM 349 CG TRP A 22 0.932 -1.542 -1.090 1.00 0.00 C ATOM 350 CD1 TRP A 22 2.137 -1.917 -1.598 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.816 -0.123 -1.415 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.756 -0.822 -2.171 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.983 0.304 -2.080 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.166 0.810 -1.187 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.150 1.625 -2.492 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -0.023 2.143 -1.594 1.00 0.00 C ATOM 357 CH2 TRP A 22 1.143 2.553 -2.242 1.00 0.00 C ATOM 0 H TRP A 22 -1.587 -3.833 0.958 1.00 0.00 H new ATOM 0 HA TRP A 22 -0.871 -1.021 0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.541 -3.055 0.377 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.411 -3.212 -1.086 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.547 -2.916 -1.560 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.677 -0.850 -2.609 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.071 0.508 -0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.054 1.926 -3.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.815 2.853 -1.406 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.263 3.582 -2.547 1.00 0.00 H new ATOM 368 N LEU A 23 -2.441 -1.933 -1.748 1.00 0.00 N ATOM 369 CA LEU A 23 -3.390 -1.511 -2.830 1.00 0.00 C ATOM 370 C LEU A 23 -4.731 -0.951 -2.268 1.00 0.00 C ATOM 371 O LEU A 23 -5.312 -0.074 -2.874 1.00 0.00 O ATOM 372 CB LEU A 23 -3.603 -2.722 -3.798 1.00 0.00 C ATOM 373 CG LEU A 23 -4.987 -3.398 -3.652 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.018 -2.707 -4.558 1.00 0.00 C ATOM 375 CD2 LEU A 23 -4.871 -4.868 -4.067 1.00 0.00 C ATOM 0 H LEU A 23 -1.950 -2.803 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.955 -0.679 -3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.482 -2.380 -4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.825 -3.463 -3.615 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.312 -3.319 -2.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.987 -3.194 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.104 -1.657 -4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.696 -2.779 -5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.842 -5.352 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.541 -4.928 -5.104 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.147 -5.371 -3.426 1.00 0.00 H new ATOM 387 N ARG A 24 -5.188 -1.413 -1.106 1.00 0.00 N ATOM 388 CA ARG A 24 -6.454 -0.857 -0.494 1.00 0.00 C ATOM 389 C ARG A 24 -6.199 0.624 -0.148 1.00 0.00 C ATOM 390 O ARG A 24 -6.979 1.491 -0.500 1.00 0.00 O ATOM 391 CB ARG A 24 -6.825 -1.638 0.778 1.00 0.00 C ATOM 392 CG ARG A 24 -7.711 -2.835 0.406 1.00 0.00 C ATOM 393 CD ARG A 24 -8.212 -3.532 1.677 1.00 0.00 C ATOM 394 NE ARG A 24 -7.103 -4.339 2.278 1.00 0.00 N ATOM 395 CZ ARG A 24 -6.955 -4.402 3.578 1.00 0.00 C ATOM 396 NH1 ARG A 24 -6.556 -3.343 4.243 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.193 -5.526 4.207 1.00 0.00 N ATOM 0 H ARG A 24 -4.737 -2.148 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.282 -0.949 -1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.922 -1.983 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.350 -0.987 1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.558 -2.499 -0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.147 -3.539 -0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.566 -2.792 2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.058 -4.177 1.441 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.458 -4.844 1.670 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.362 -2.473 3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.440 -3.390 5.255 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.493 -6.349 3.685 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.079 -5.578 5.219 1.00 0.00 H new ATOM 411 N LYS A 25 -5.063 0.906 0.480 1.00 0.00 N ATOM 412 CA LYS A 25 -4.656 2.314 0.803 1.00 0.00 C ATOM 413 C LYS A 25 -4.402 3.070 -0.513 1.00 0.00 C ATOM 414 O LYS A 25 -4.831 4.188 -0.674 1.00 0.00 O ATOM 415 CB LYS A 25 -3.371 2.292 1.667 1.00 0.00 C ATOM 416 CG LYS A 25 -2.900 3.723 2.003 1.00 0.00 C ATOM 417 CD LYS A 25 -3.942 4.454 2.867 1.00 0.00 C ATOM 418 CE LYS A 25 -4.025 5.931 2.445 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.182 6.134 1.519 1.00 0.00 N ATOM 0 H LYS A 25 -4.394 0.198 0.784 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.445 2.817 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.559 1.742 2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.581 1.762 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.947 3.682 2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.730 4.280 1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.917 3.979 2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.670 4.382 3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.138 6.564 3.325 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.099 6.230 1.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.171 7.110 1.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.109 5.470 0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.071 5.964 2.032 1.00 0.00 H new ATOM 433 N LYS A 26 -3.734 2.425 -1.444 1.00 0.00 N ATOM 434 CA LYS A 26 -3.434 3.024 -2.805 1.00 0.00 C ATOM 435 C LYS A 26 -4.740 3.442 -3.505 1.00 0.00 C ATOM 436 O LYS A 26 -4.836 4.516 -4.074 1.00 0.00 O ATOM 437 CB LYS A 26 -2.693 1.972 -3.655 1.00 0.00 C ATOM 438 CG LYS A 26 -2.021 2.619 -4.884 1.00 0.00 C ATOM 439 CD LYS A 26 -0.570 2.100 -5.087 1.00 0.00 C ATOM 440 CE LYS A 26 -0.443 0.573 -4.874 1.00 0.00 C ATOM 441 NZ LYS A 26 -1.400 -0.175 -5.755 1.00 0.00 N ATOM 0 H LYS A 26 -3.371 1.480 -1.320 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.811 3.911 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.939 1.474 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.395 1.206 -3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.611 2.406 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.006 3.702 -4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.237 2.350 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.095 2.615 -4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.578 0.256 -5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.639 0.330 -3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.140 -1.182 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.366 -0.074 -5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.359 0.212 -6.720 1.00 0.00 H new ATOM 455 N LEU A 27 -5.735 2.598 -3.423 1.00 0.00 N ATOM 456 CA LEU A 27 -7.082 2.889 -4.028 1.00 0.00 C ATOM 457 C LEU A 27 -7.771 3.986 -3.195 1.00 0.00 C ATOM 458 O LEU A 27 -8.374 4.889 -3.743 1.00 0.00 O ATOM 459 CB LEU A 27 -7.951 1.609 -4.027 1.00 0.00 C ATOM 460 CG LEU A 27 -8.020 0.973 -5.432 1.00 0.00 C ATOM 461 CD1 LEU A 27 -8.666 1.945 -6.428 1.00 0.00 C ATOM 462 CD2 LEU A 27 -6.612 0.599 -5.920 1.00 0.00 C ATOM 0 H LEU A 27 -5.675 1.695 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.958 3.225 -5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.539 0.889 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.958 1.851 -3.686 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.628 0.070 -5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.707 1.482 -7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.676 2.186 -6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.074 2.859 -6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.678 0.152 -6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.993 1.495 -5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.165 -0.116 -5.229 1.00 0.00 H new ATOM 474 N GLN A 28 -7.652 3.921 -1.874 1.00 0.00 N ATOM 475 CA GLN A 28 -8.258 4.965 -0.978 1.00 0.00 C ATOM 476 C GLN A 28 -7.537 6.322 -1.158 1.00 0.00 C ATOM 477 O GLN A 28 -8.125 7.371 -0.956 1.00 0.00 O ATOM 478 CB GLN A 28 -8.169 4.491 0.487 1.00 0.00 C ATOM 479 CG GLN A 28 -9.021 5.387 1.406 1.00 0.00 C ATOM 480 CD GLN A 28 -10.507 5.284 1.027 1.00 0.00 C ATOM 481 OE1 GLN A 28 -11.201 4.400 1.486 1.00 0.00 O ATOM 482 NE2 GLN A 28 -11.029 6.155 0.204 1.00 0.00 N ATOM 0 H GLN A 28 -7.155 3.179 -1.382 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.305 5.106 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.510 3.458 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.130 4.508 0.817 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.883 5.089 2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.689 6.422 1.325 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.451 6.900 -0.185 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.015 6.090 -0.050 1.00 0.00 H new ATOM 491 N ASP A 29 -6.285 6.287 -1.563 1.00 0.00 N ATOM 492 CA ASP A 29 -5.479 7.532 -1.807 1.00 0.00 C ATOM 493 C ASP A 29 -6.082 8.296 -2.986 1.00 0.00 C ATOM 494 O ASP A 29 -6.408 9.468 -2.883 1.00 0.00 O ATOM 495 CB ASP A 29 -4.014 7.147 -2.124 1.00 0.00 C ATOM 496 CG ASP A 29 -3.183 7.025 -0.837 1.00 0.00 C ATOM 497 OD1 ASP A 29 -3.147 7.977 -0.070 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.588 5.979 -0.643 1.00 0.00 O ATOM 0 H ASP A 29 -5.775 5.422 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.496 8.163 -0.918 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.992 6.201 -2.666 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.570 7.899 -2.777 1.00 0.00 H new ATOM 503 N VAL A 30 -6.261 7.608 -4.083 1.00 0.00 N ATOM 504 CA VAL A 30 -6.882 8.219 -5.314 1.00 0.00 C ATOM 505 C VAL A 30 -8.402 8.451 -5.115 1.00 0.00 C ATOM 506 O VAL A 30 -9.002 9.258 -5.801 1.00 0.00 O ATOM 507 CB VAL A 30 -6.600 7.317 -6.542 1.00 0.00 C ATOM 508 CG1 VAL A 30 -7.444 6.031 -6.503 1.00 0.00 C ATOM 509 CG2 VAL A 30 -6.901 8.090 -7.833 1.00 0.00 C ATOM 0 H VAL A 30 -6.000 6.627 -4.187 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.431 9.195 -5.491 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.548 7.033 -6.515 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.221 5.422 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.208 5.468 -5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.503 6.290 -6.502 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.701 7.452 -8.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.948 8.392 -7.840 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.267 8.976 -7.883 1.00 0.00 H new ATOM 519 N HIS A 31 -9.001 7.761 -4.170 1.00 0.00 N ATOM 520 CA HIS A 31 -10.467 7.926 -3.872 1.00 0.00 C ATOM 521 C HIS A 31 -10.704 9.228 -3.075 1.00 0.00 C ATOM 522 O HIS A 31 -11.718 9.881 -3.257 1.00 0.00 O ATOM 523 CB HIS A 31 -10.963 6.729 -3.044 1.00 0.00 C ATOM 524 CG HIS A 31 -11.741 5.784 -3.918 1.00 0.00 C ATOM 525 ND1 HIS A 31 -11.125 4.840 -4.728 1.00 0.00 N ATOM 526 CD2 HIS A 31 -13.089 5.624 -4.117 1.00 0.00 C ATOM 527 CE1 HIS A 31 -12.093 4.161 -5.369 1.00 0.00 C ATOM 528 NE2 HIS A 31 -13.311 4.600 -5.032 1.00 0.00 N ATOM 0 H HIS A 31 -8.528 7.077 -3.580 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.014 7.976 -4.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.115 6.209 -2.597 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.590 7.079 -2.224 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -10.121 4.689 -4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -13.861 6.205 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.910 3.360 -6.070 1.00 0.00 H new