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=-0.00482 X(o=-0.0048,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0175 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0.739 (180deg=0.697) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.0087 (180deg=0.00769) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 31 HIS : no HE2:sc= -1.34 K(o=-1.3,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 5.737 -6.500 -0.232 1.00 0.00 N ATOM 214 CA LEU A 14 4.249 -6.671 -0.182 1.00 0.00 C ATOM 215 C LEU A 14 3.848 -7.985 -0.900 1.00 0.00 C ATOM 216 O LEU A 14 4.310 -8.253 -1.997 1.00 0.00 O ATOM 217 CB LEU A 14 3.603 -5.450 -0.879 1.00 0.00 C ATOM 218 CG LEU A 14 2.089 -5.568 -0.828 1.00 0.00 C ATOM 219 CD1 LEU A 14 1.568 -5.195 0.558 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.414 -4.673 -1.889 1.00 0.00 C ATOM 0 HA LEU A 14 3.904 -6.732 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.922 -4.530 -0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.938 -5.392 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 14 1.838 -6.607 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.482 -5.286 0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.000 -5.865 1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.850 -4.168 0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.332 -4.783 -1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.684 -3.632 -1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.749 -4.971 -2.883 1.00 0.00 H new ATOM 232 N ASN A 15 3.011 -8.810 -0.275 1.00 0.00 N ATOM 233 CA ASN A 15 2.601 -10.119 -0.915 1.00 0.00 C ATOM 234 C ASN A 15 1.346 -10.730 -0.240 1.00 0.00 C ATOM 235 O ASN A 15 1.095 -10.524 0.935 1.00 0.00 O ATOM 236 CB ASN A 15 3.774 -11.123 -0.823 1.00 0.00 C ATOM 237 CG ASN A 15 4.002 -11.565 0.637 1.00 0.00 C ATOM 238 OD1 ASN A 15 3.615 -12.651 1.015 1.00 0.00 O ATOM 239 ND2 ASN A 15 4.613 -10.771 1.473 1.00 0.00 N ATOM 0 H ASN A 15 2.600 -8.632 0.641 1.00 0.00 H new ATOM 0 HA ASN A 15 2.352 -9.917 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.563 -11.994 -1.443 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.682 -10.665 -1.215 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.763 -11.065 2.438 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.941 -9.857 1.161 1.00 0.00 H new ATOM 246 N SER A 16 0.585 -11.514 -1.003 1.00 0.00 N ATOM 247 CA SER A 16 -0.652 -12.218 -0.486 1.00 0.00 C ATOM 248 C SER A 16 -1.635 -11.229 0.215 1.00 0.00 C ATOM 249 O SER A 16 -1.880 -10.152 -0.302 1.00 0.00 O ATOM 250 CB SER A 16 -0.195 -13.355 0.454 1.00 0.00 C ATOM 251 OG SER A 16 -1.256 -14.289 0.616 1.00 0.00 O ATOM 0 H SER A 16 0.780 -11.696 -1.987 1.00 0.00 H new ATOM 0 HA SER A 16 -1.214 -12.640 -1.319 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.682 -13.853 0.041 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.096 -12.947 1.422 1.00 0.00 H new ATOM 0 HG SER A 16 -0.967 -15.012 1.211 1.00 0.00 H new ATOM 257 N MET A 17 -2.211 -11.589 1.372 1.00 0.00 N ATOM 258 CA MET A 17 -3.181 -10.676 2.101 1.00 0.00 C ATOM 259 C MET A 17 -2.549 -9.318 2.410 1.00 0.00 C ATOM 260 O MET A 17 -3.208 -8.305 2.355 1.00 0.00 O ATOM 261 CB MET A 17 -3.664 -11.331 3.409 1.00 0.00 C ATOM 262 CG MET A 17 -2.483 -11.747 4.309 1.00 0.00 C ATOM 263 SD MET A 17 -2.315 -10.568 5.676 1.00 0.00 S ATOM 264 CE MET A 17 -3.029 -11.608 6.972 1.00 0.00 C ATOM 0 H MET A 17 -2.044 -12.482 1.837 1.00 0.00 H new ATOM 0 HA MET A 17 -4.034 -10.516 1.441 1.00 0.00 H new ATOM 0 HB2 MET A 17 -4.306 -10.635 3.949 1.00 0.00 H new ATOM 0 HB3 MET A 17 -4.270 -12.207 3.175 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.647 -12.751 4.700 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.562 -11.778 3.727 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.024 -11.066 7.918 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.054 -11.866 6.708 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.440 -12.520 7.073 1.00 0.00 H new ATOM 274 N GLU A 18 -1.279 -9.301 2.689 1.00 0.00 N ATOM 275 CA GLU A 18 -0.561 -7.994 2.945 1.00 0.00 C ATOM 276 C GLU A 18 -0.689 -7.128 1.692 1.00 0.00 C ATOM 277 O GLU A 18 -0.965 -5.943 1.760 1.00 0.00 O ATOM 278 CB GLU A 18 0.944 -8.201 3.198 1.00 0.00 C ATOM 279 CG GLU A 18 1.193 -9.261 4.281 1.00 0.00 C ATOM 280 CD GLU A 18 2.633 -9.136 4.796 1.00 0.00 C ATOM 281 OE1 GLU A 18 3.535 -9.561 4.092 1.00 0.00 O ATOM 282 OE2 GLU A 18 2.807 -8.617 5.887 1.00 0.00 O ATOM 0 H GLU A 18 -0.692 -10.133 2.754 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.008 -7.533 3.826 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.431 -8.505 2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.396 -7.257 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.489 -9.130 5.103 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.026 -10.258 3.874 1.00 0.00 H new ATOM 289 N ARG A 19 -0.493 -7.766 0.555 1.00 0.00 N ATOM 290 CA ARG A 19 -0.557 -7.107 -0.797 1.00 0.00 C ATOM 291 C ARG A 19 -1.879 -6.512 -1.146 1.00 0.00 C ATOM 292 O ARG A 19 -1.967 -5.757 -2.111 1.00 0.00 O ATOM 293 CB ARG A 19 -0.122 -8.117 -1.882 1.00 0.00 C ATOM 294 CG ARG A 19 0.514 -7.405 -3.083 1.00 0.00 C ATOM 295 CD ARG A 19 0.911 -8.431 -4.146 1.00 0.00 C ATOM 296 NE ARG A 19 1.884 -7.808 -5.100 1.00 0.00 N ATOM 297 CZ ARG A 19 3.147 -7.671 -4.769 1.00 0.00 C ATOM 298 NH1 ARG A 19 3.968 -8.687 -4.885 1.00 0.00 N ATOM 299 NH2 ARG A 19 3.585 -6.513 -4.332 1.00 0.00 N ATOM 0 H ARG A 19 -0.282 -8.763 0.510 1.00 0.00 H new ATOM 0 HA ARG A 19 0.130 -6.262 -0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.589 -8.826 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.986 -8.693 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.188 -6.685 -3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.391 -6.844 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.357 -9.306 -3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.027 -8.775 -4.683 1.00 0.00 H new ATOM 0 HE ARG A 19 1.563 -7.488 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.625 -9.583 -5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.949 -8.582 -4.628 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.945 -5.723 -4.251 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.566 -6.403 -4.074 1.00 0.00 H new ATOM 313 N VAL A 20 -2.876 -6.797 -0.407 1.00 0.00 N ATOM 314 CA VAL A 20 -4.174 -6.222 -0.720 1.00 0.00 C ATOM 315 C VAL A 20 -4.444 -4.996 0.150 1.00 0.00 C ATOM 316 O VAL A 20 -4.984 -4.025 -0.316 1.00 0.00 O ATOM 317 CB VAL A 20 -5.202 -7.340 -0.544 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.654 -7.419 0.901 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.400 -7.143 -1.479 1.00 0.00 C ATOM 0 H VAL A 20 -2.849 -7.409 0.408 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.224 -5.853 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.726 -8.284 -0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.386 -8.220 1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.795 -7.623 1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.107 -6.471 1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.114 -7.953 -1.331 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.881 -6.190 -1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.058 -7.145 -2.514 1.00 0.00 H new ATOM 329 N GLU A 21 -4.025 -5.047 1.382 1.00 0.00 N ATOM 330 CA GLU A 21 -4.181 -3.866 2.317 1.00 0.00 C ATOM 331 C GLU A 21 -3.417 -2.678 1.682 1.00 0.00 C ATOM 332 O GLU A 21 -3.896 -1.560 1.656 1.00 0.00 O ATOM 333 CB GLU A 21 -3.600 -4.223 3.708 1.00 0.00 C ATOM 334 CG GLU A 21 -3.444 -2.974 4.617 1.00 0.00 C ATOM 335 CD GLU A 21 -4.711 -2.091 4.623 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.794 -2.615 4.840 1.00 0.00 O ATOM 337 OE2 GLU A 21 -4.571 -0.897 4.418 1.00 0.00 O ATOM 0 H GLU A 21 -3.574 -5.861 1.799 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.230 -3.603 2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.252 -4.947 4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.629 -4.702 3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.222 -3.294 5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.594 -2.383 4.276 1.00 0.00 H new ATOM 344 N TRP A 22 -2.256 -2.965 1.118 1.00 0.00 N ATOM 345 CA TRP A 22 -1.421 -1.943 0.403 1.00 0.00 C ATOM 346 C TRP A 22 -2.211 -1.386 -0.788 1.00 0.00 C ATOM 347 O TRP A 22 -2.475 -0.200 -0.866 1.00 0.00 O ATOM 348 CB TRP A 22 -0.191 -2.678 -0.122 1.00 0.00 C ATOM 349 CG TRP A 22 0.950 -1.745 -0.346 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.955 -1.512 0.524 1.00 0.00 C ATOM 351 CD2 TRP A 22 1.229 -0.943 -1.523 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.825 -0.595 -0.040 1.00 0.00 N ATOM 353 CE2 TRP A 22 2.419 -0.216 -1.302 1.00 0.00 C ATOM 354 CE3 TRP A 22 0.562 -0.774 -2.750 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.932 0.654 -2.264 1.00 0.00 C ATOM 356 CZ3 TRP A 22 1.075 0.098 -3.722 1.00 0.00 C ATOM 357 CH2 TRP A 22 2.258 0.811 -3.479 1.00 0.00 C ATOM 0 H TRP A 22 -1.845 -3.898 1.128 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.148 -1.121 1.065 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.103 -3.450 0.589 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.439 -3.182 -1.056 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.063 -1.966 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.664 -0.243 0.421 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.350 -1.319 -2.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.843 1.202 -2.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.557 0.221 -4.661 1.00 0.00 H new ATOM 0 HH2 TRP A 22 2.648 1.481 -4.230 1.00 0.00 H new ATOM 368 N LEU A 23 -2.587 -2.266 -1.707 1.00 0.00 N ATOM 369 CA LEU A 23 -3.379 -1.859 -2.922 1.00 0.00 C ATOM 370 C LEU A 23 -4.720 -1.203 -2.494 1.00 0.00 C ATOM 371 O LEU A 23 -5.223 -0.332 -3.176 1.00 0.00 O ATOM 372 CB LEU A 23 -3.587 -3.116 -3.829 1.00 0.00 C ATOM 373 CG LEU A 23 -4.970 -3.788 -3.650 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.024 -3.083 -4.518 1.00 0.00 C ATOM 375 CD2 LEU A 23 -4.869 -5.255 -4.079 1.00 0.00 C ATOM 0 H LEU A 23 -2.373 -3.262 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.838 -1.110 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.466 -2.825 -4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.807 -3.845 -3.609 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.268 -3.717 -2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.991 -3.567 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.097 -2.036 -4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.732 -3.145 -5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.839 -5.737 -3.957 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.567 -5.308 -5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.130 -5.765 -3.461 1.00 0.00 H new ATOM 387 N ARG A 24 -5.274 -1.615 -1.362 1.00 0.00 N ATOM 388 CA ARG A 24 -6.567 -1.043 -0.848 1.00 0.00 C ATOM 389 C ARG A 24 -6.326 0.383 -0.313 1.00 0.00 C ATOM 390 O ARG A 24 -7.101 1.279 -0.585 1.00 0.00 O ATOM 391 CB ARG A 24 -7.103 -1.964 0.274 1.00 0.00 C ATOM 392 CG ARG A 24 -8.374 -1.382 0.922 1.00 0.00 C ATOM 393 CD ARG A 24 -8.202 -1.327 2.448 1.00 0.00 C ATOM 394 NE ARG A 24 -7.119 -0.354 2.805 1.00 0.00 N ATOM 395 CZ ARG A 24 -7.412 0.797 3.351 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.080 1.697 2.670 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.026 1.049 4.577 1.00 0.00 N ATOM 0 H ARG A 24 -4.871 -2.338 -0.766 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.302 -0.987 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.321 -2.950 -0.136 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.334 -2.098 1.035 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.567 -0.382 0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.238 -1.996 0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.139 -1.029 2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.954 -2.317 2.831 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.145 -0.592 2.620 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.372 1.499 1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.308 2.595 3.098 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.500 0.349 5.100 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.251 1.945 5.009 1.00 0.00 H new ATOM 411 N LYS A 25 -5.258 0.587 0.441 1.00 0.00 N ATOM 412 CA LYS A 25 -4.947 1.947 0.999 1.00 0.00 C ATOM 413 C LYS A 25 -4.538 2.898 -0.127 1.00 0.00 C ATOM 414 O LYS A 25 -5.035 4.002 -0.209 1.00 0.00 O ATOM 415 CB LYS A 25 -3.819 1.826 2.047 1.00 0.00 C ATOM 416 CG LYS A 25 -3.537 3.187 2.713 1.00 0.00 C ATOM 417 CD LYS A 25 -4.759 3.664 3.519 1.00 0.00 C ATOM 418 CE LYS A 25 -4.940 5.180 3.341 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.896 5.455 2.226 1.00 0.00 N ATOM 0 H LYS A 25 -4.587 -0.139 0.692 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.836 2.354 1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.100 1.096 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.912 1.456 1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.672 3.103 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.287 3.925 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.654 3.140 3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.626 3.426 4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.311 5.621 4.266 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.978 5.647 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.922 6.477 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.586 4.950 1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.846 5.129 2.495 1.00 0.00 H new ATOM 433 N LYS A 26 -3.660 2.454 -0.992 1.00 0.00 N ATOM 434 CA LYS A 26 -3.191 3.295 -2.161 1.00 0.00 C ATOM 435 C LYS A 26 -4.383 3.699 -3.038 1.00 0.00 C ATOM 436 O LYS A 26 -4.503 4.845 -3.441 1.00 0.00 O ATOM 437 CB LYS A 26 -2.151 2.520 -2.990 1.00 0.00 C ATOM 438 CG LYS A 26 -0.735 2.954 -2.580 1.00 0.00 C ATOM 439 CD LYS A 26 -0.323 2.247 -1.277 1.00 0.00 C ATOM 440 CE LYS A 26 0.402 3.225 -0.346 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.596 4.058 0.394 1.00 0.00 N ATOM 0 H LYS A 26 -3.235 1.528 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.723 4.201 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.273 1.448 -2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.306 2.707 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.028 2.712 -3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.703 4.035 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.205 1.846 -0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.326 1.401 -1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.024 2.675 0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.067 3.867 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.097 4.742 0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.195 4.569 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.191 3.443 0.985 1.00 0.00 H new ATOM 455 N LEU A 27 -5.282 2.776 -3.272 1.00 0.00 N ATOM 456 CA LEU A 27 -6.530 3.079 -4.060 1.00 0.00 C ATOM 457 C LEU A 27 -7.425 4.007 -3.213 1.00 0.00 C ATOM 458 O LEU A 27 -8.062 4.897 -3.731 1.00 0.00 O ATOM 459 CB LEU A 27 -7.298 1.777 -4.383 1.00 0.00 C ATOM 460 CG LEU A 27 -7.135 1.382 -5.866 1.00 0.00 C ATOM 461 CD1 LEU A 27 -7.764 2.450 -6.770 1.00 0.00 C ATOM 462 CD2 LEU A 27 -5.648 1.217 -6.219 1.00 0.00 C ATOM 0 H LEU A 27 -5.209 1.811 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.259 3.560 -5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.933 0.970 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.355 1.910 -4.154 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.643 0.431 -6.026 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.643 2.160 -7.814 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.825 2.542 -6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.271 3.407 -6.599 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.552 0.938 -7.268 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.126 2.158 -6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.210 0.438 -5.595 1.00 0.00 H new ATOM 474 N GLN A 28 -7.431 3.820 -1.901 1.00 0.00 N ATOM 475 CA GLN A 28 -8.231 4.693 -0.978 1.00 0.00 C ATOM 476 C GLN A 28 -7.459 6.008 -0.634 1.00 0.00 C ATOM 477 O GLN A 28 -7.823 6.714 0.294 1.00 0.00 O ATOM 478 CB GLN A 28 -8.507 3.877 0.299 1.00 0.00 C ATOM 479 CG GLN A 28 -9.592 4.536 1.156 1.00 0.00 C ATOM 480 CD GLN A 28 -10.747 3.554 1.393 1.00 0.00 C ATOM 481 OE1 GLN A 28 -11.346 3.062 0.458 1.00 0.00 O ATOM 482 NE2 GLN A 28 -11.090 3.243 2.613 1.00 0.00 N ATOM 0 H GLN A 28 -6.904 3.085 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.164 4.990 -1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.817 2.868 0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.589 3.784 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.171 4.851 2.111 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.963 5.433 0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.591 3.652 3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.857 2.591 2.777 1.00 0.00 H new ATOM 491 N ASP A 29 -6.411 6.341 -1.379 1.00 0.00 N ATOM 492 CA ASP A 29 -5.620 7.588 -1.116 1.00 0.00 C ATOM 493 C ASP A 29 -5.889 8.629 -2.208 1.00 0.00 C ATOM 494 O ASP A 29 -6.201 9.773 -1.921 1.00 0.00 O ATOM 495 CB ASP A 29 -4.111 7.252 -1.088 1.00 0.00 C ATOM 496 CG ASP A 29 -3.649 6.877 0.332 1.00 0.00 C ATOM 497 OD1 ASP A 29 -3.916 7.632 1.256 1.00 0.00 O ATOM 498 OD2 ASP A 29 -3.017 5.845 0.468 1.00 0.00 O ATOM 0 H ASP A 29 -6.074 5.787 -2.166 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.923 7.997 -0.152 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.907 6.426 -1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.539 8.108 -1.445 1.00 0.00 H new ATOM 503 N VAL A 30 -5.757 8.227 -3.445 1.00 0.00 N ATOM 504 CA VAL A 30 -5.978 9.164 -4.613 1.00 0.00 C ATOM 505 C VAL A 30 -7.368 8.918 -5.274 1.00 0.00 C ATOM 506 O VAL A 30 -7.575 9.249 -6.432 1.00 0.00 O ATOM 507 CB VAL A 30 -4.851 8.969 -5.665 1.00 0.00 C ATOM 508 CG1 VAL A 30 -4.764 10.204 -6.573 1.00 0.00 C ATOM 509 CG2 VAL A 30 -3.487 8.769 -4.980 1.00 0.00 C ATOM 0 H VAL A 30 -5.502 7.276 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.955 10.188 -4.239 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.092 8.083 -6.253 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.972 10.060 -7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.715 10.345 -7.087 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.544 11.084 -5.970 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.715 8.635 -5.738 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.252 9.644 -4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.526 7.886 -4.342 1.00 0.00 H new ATOM 519 N HIS A 31 -8.320 8.353 -4.546 1.00 0.00 N ATOM 520 CA HIS A 31 -9.693 8.093 -5.126 1.00 0.00 C ATOM 521 C HIS A 31 -10.781 8.405 -4.083 1.00 0.00 C ATOM 522 O HIS A 31 -11.763 9.056 -4.399 1.00 0.00 O ATOM 523 CB HIS A 31 -9.826 6.620 -5.563 1.00 0.00 C ATOM 524 CG HIS A 31 -8.804 6.291 -6.625 1.00 0.00 C ATOM 525 ND1 HIS A 31 -7.491 5.961 -6.317 1.00 0.00 N ATOM 526 CD2 HIS A 31 -8.885 6.249 -7.994 1.00 0.00 C ATOM 527 CE1 HIS A 31 -6.844 5.741 -7.474 1.00 0.00 C ATOM 528 NE2 HIS A 31 -7.648 5.902 -8.527 1.00 0.00 N ATOM 0 H HIS A 31 -8.204 8.061 -3.576 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.821 8.741 -5.993 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.689 5.965 -4.702 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.830 6.437 -5.946 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.090 5.897 -5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.775 6.454 -8.571 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.802 5.468 -7.543 1.00 0.00 H new