USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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 Set 1.1: A 15 ASN : amide:sc= -0.357 K(o=-0.18,f=-1.8) USER MOD Set 1.2: A 16 SER OG : rot 180:sc= 0.173 USER MOD Single : A 17 MET CE :methyl -165:sc= -0.815 (180deg=-1.18) USER MOD Single : A 25 LYS NZ :NH3+ -118:sc= 0.323 (180deg=0.053) USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00628) USER MOD Single : A 28 GLN : amide:sc= -0.241 K(o=-0.24,f=-3.1!) USER MOD Single : A 31 HIS : no HE2:sc= -0.866 K(o=-0.87,f=-2) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 4.950 -6.245 0.354 1.00 0.00 N ATOM 214 CA LEU A 14 3.711 -7.028 0.028 1.00 0.00 C ATOM 215 C LEU A 14 4.022 -8.445 -0.472 1.00 0.00 C ATOM 216 O LEU A 14 5.164 -8.843 -0.640 1.00 0.00 O ATOM 217 CB LEU A 14 2.842 -6.297 -1.010 1.00 0.00 C ATOM 218 CG LEU A 14 2.421 -4.931 -0.473 1.00 0.00 C ATOM 219 CD1 LEU A 14 1.645 -4.147 -1.558 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.533 -5.062 0.764 1.00 0.00 C ATOM 0 HA LEU A 14 3.158 -7.115 0.963 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.397 -6.175 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.959 -6.893 -1.242 1.00 0.00 H new ATOM 0 HG LEU A 14 3.331 -4.397 -0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.350 -3.175 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.282 -4.006 -2.431 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.755 -4.707 -1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.253 -4.070 1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.634 -5.623 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.078 -5.587 1.549 1.00 0.00 H new ATOM 232 N ASN A 15 2.969 -9.199 -0.690 1.00 0.00 N ATOM 233 CA ASN A 15 3.093 -10.629 -1.172 1.00 0.00 C ATOM 234 C ASN A 15 1.720 -11.178 -1.637 1.00 0.00 C ATOM 235 O ASN A 15 1.605 -11.688 -2.735 1.00 0.00 O ATOM 236 CB ASN A 15 3.674 -11.544 -0.059 1.00 0.00 C ATOM 237 CG ASN A 15 3.150 -11.147 1.336 1.00 0.00 C ATOM 238 OD1 ASN A 15 2.061 -11.524 1.717 1.00 0.00 O ATOM 239 ND2 ASN A 15 3.886 -10.396 2.114 1.00 0.00 N ATOM 0 H ASN A 15 2.008 -8.885 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 15 3.778 -10.630 -2.020 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.410 -12.581 -0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.762 -11.484 -0.070 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.544 -10.129 3.037 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.802 -10.077 1.797 1.00 0.00 H new ATOM 246 N SER A 16 0.691 -11.083 -0.806 1.00 0.00 N ATOM 247 CA SER A 16 -0.679 -11.597 -1.182 1.00 0.00 C ATOM 248 C SER A 16 -1.733 -10.794 -0.386 1.00 0.00 C ATOM 249 O SER A 16 -2.125 -9.727 -0.824 1.00 0.00 O ATOM 250 CB SER A 16 -0.771 -13.112 -0.899 1.00 0.00 C ATOM 251 OG SER A 16 -0.320 -13.392 0.426 1.00 0.00 O ATOM 0 H SER A 16 0.745 -10.667 0.124 1.00 0.00 H new ATOM 0 HA SER A 16 -0.865 -11.460 -2.247 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.800 -13.451 -1.020 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.167 -13.662 -1.621 1.00 0.00 H new ATOM 0 HG SER A 16 -0.384 -14.355 0.597 1.00 0.00 H new ATOM 257 N MET A 17 -2.140 -11.247 0.805 1.00 0.00 N ATOM 258 CA MET A 17 -3.108 -10.437 1.642 1.00 0.00 C ATOM 259 C MET A 17 -2.369 -9.207 2.221 1.00 0.00 C ATOM 260 O MET A 17 -2.990 -8.232 2.608 1.00 0.00 O ATOM 261 CB MET A 17 -3.698 -11.288 2.776 1.00 0.00 C ATOM 262 CG MET A 17 -5.021 -11.917 2.324 1.00 0.00 C ATOM 263 SD MET A 17 -6.379 -10.754 2.623 1.00 0.00 S ATOM 264 CE MET A 17 -7.286 -11.050 1.084 1.00 0.00 C ATOM 0 H MET A 17 -1.844 -12.130 1.221 1.00 0.00 H new ATOM 0 HA MET A 17 -3.933 -10.106 1.011 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.993 -12.069 3.061 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.862 -10.670 3.658 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.972 -12.170 1.265 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.198 -12.846 2.866 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.014 -10.253 0.932 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.587 -11.068 0.248 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.804 -12.007 1.145 1.00 0.00 H new ATOM 274 N GLU A 18 -1.048 -9.202 2.180 1.00 0.00 N ATOM 275 CA GLU A 18 -0.286 -7.983 2.587 1.00 0.00 C ATOM 276 C GLU A 18 -0.525 -7.007 1.448 1.00 0.00 C ATOM 277 O GLU A 18 -1.034 -5.916 1.634 1.00 0.00 O ATOM 278 CB GLU A 18 1.230 -8.248 2.685 1.00 0.00 C ATOM 279 CG GLU A 18 1.652 -8.405 4.148 1.00 0.00 C ATOM 280 CD GLU A 18 2.593 -7.256 4.522 1.00 0.00 C ATOM 281 OE1 GLU A 18 3.788 -7.391 4.298 1.00 0.00 O ATOM 282 OE2 GLU A 18 2.099 -6.254 5.010 1.00 0.00 O ATOM 0 H GLU A 18 -0.474 -9.991 1.882 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.609 -7.630 3.567 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.485 -9.150 2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.780 -7.425 2.228 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.775 -8.399 4.795 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.151 -9.363 4.295 1.00 0.00 H new ATOM 289 N ARG A 19 -0.184 -7.476 0.252 1.00 0.00 N ATOM 290 CA ARG A 19 -0.354 -6.714 -1.038 1.00 0.00 C ATOM 291 C ARG A 19 -1.728 -6.145 -1.195 1.00 0.00 C ATOM 292 O ARG A 19 -1.904 -5.137 -1.865 1.00 0.00 O ATOM 293 CB ARG A 19 -0.056 -7.644 -2.232 1.00 0.00 C ATOM 294 CG ARG A 19 0.333 -6.815 -3.466 1.00 0.00 C ATOM 295 CD ARG A 19 1.713 -7.249 -3.973 1.00 0.00 C ATOM 296 NE ARG A 19 1.552 -8.144 -5.157 1.00 0.00 N ATOM 297 CZ ARG A 19 1.518 -9.442 -4.999 1.00 0.00 C ATOM 298 NH1 ARG A 19 2.635 -10.127 -5.002 1.00 0.00 N ATOM 299 NH2 ARG A 19 0.366 -10.048 -4.837 1.00 0.00 N ATOM 0 H ARG A 19 0.224 -8.401 0.121 1.00 0.00 H new ATOM 0 HA ARG A 19 0.348 -5.881 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.752 -8.329 -1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.932 -8.253 -2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.411 -6.946 -4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.346 -5.755 -3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.304 -6.374 -4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.255 -7.768 -3.183 1.00 0.00 H new ATOM 0 HE ARG A 19 1.468 -7.743 -6.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.527 -9.648 -5.127 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.613 -11.139 -4.879 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.499 -9.507 -4.835 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.335 -11.060 -4.713 1.00 0.00 H new ATOM 313 N VAL A 20 -2.688 -6.777 -0.617 1.00 0.00 N ATOM 314 CA VAL A 20 -4.058 -6.289 -0.766 1.00 0.00 C ATOM 315 C VAL A 20 -4.387 -5.248 0.286 1.00 0.00 C ATOM 316 O VAL A 20 -4.850 -4.173 -0.040 1.00 0.00 O ATOM 317 CB VAL A 20 -5.044 -7.475 -0.771 1.00 0.00 C ATOM 318 CG1 VAL A 20 -4.712 -8.416 -1.928 1.00 0.00 C ATOM 319 CG2 VAL A 20 -4.993 -8.247 0.522 1.00 0.00 C ATOM 0 H VAL A 20 -2.579 -7.615 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.156 -5.784 -1.727 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.049 -7.070 -0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.411 -9.253 -1.928 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.793 -7.876 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.696 -8.792 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.701 -9.074 0.480 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.987 -8.638 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.254 -7.588 1.350 1.00 0.00 H new ATOM 329 N GLU A 21 -4.095 -5.548 1.515 1.00 0.00 N ATOM 330 CA GLU A 21 -4.296 -4.559 2.644 1.00 0.00 C ATOM 331 C GLU A 21 -3.610 -3.230 2.239 1.00 0.00 C ATOM 332 O GLU A 21 -4.138 -2.157 2.481 1.00 0.00 O ATOM 333 CB GLU A 21 -3.680 -5.110 3.944 1.00 0.00 C ATOM 334 CG GLU A 21 -4.793 -5.623 4.876 1.00 0.00 C ATOM 335 CD GLU A 21 -5.422 -6.906 4.310 1.00 0.00 C ATOM 336 OE1 GLU A 21 -6.333 -6.792 3.507 1.00 0.00 O ATOM 337 OE2 GLU A 21 -4.987 -7.979 4.694 1.00 0.00 O ATOM 0 H GLU A 21 -3.718 -6.450 1.807 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.358 -4.392 2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.986 -5.918 3.714 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.106 -4.330 4.444 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.384 -5.819 5.867 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.559 -4.857 4.993 1.00 0.00 H new ATOM 344 N TRP A 22 -2.476 -3.323 1.536 1.00 0.00 N ATOM 345 CA TRP A 22 -1.778 -2.116 0.995 1.00 0.00 C ATOM 346 C TRP A 22 -2.689 -1.538 -0.097 1.00 0.00 C ATOM 347 O TRP A 22 -3.305 -0.527 0.112 1.00 0.00 O ATOM 348 CB TRP A 22 -0.407 -2.550 0.382 1.00 0.00 C ATOM 349 CG TRP A 22 0.647 -1.463 0.474 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.976 -1.672 0.627 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.490 -0.022 0.393 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.620 -0.448 0.662 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.743 0.597 0.547 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.612 0.782 0.222 1.00 0.00 C ATOM 355 CZ2 TRP A 22 1.882 1.986 0.541 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -0.499 2.182 0.211 1.00 0.00 C ATOM 357 CH2 TRP A 22 0.750 2.784 0.383 1.00 0.00 C ATOM 0 H TRP A 22 -2.013 -4.206 1.321 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.586 -1.375 1.771 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.049 -3.441 0.897 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.551 -2.823 -0.663 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.455 -2.637 0.708 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.629 -0.337 0.762 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.584 0.328 0.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.856 2.438 0.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.378 2.793 0.070 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.838 3.860 0.393 1.00 0.00 H new ATOM 368 N LEU A 23 -2.763 -2.185 -1.243 1.00 0.00 N ATOM 369 CA LEU A 23 -3.600 -1.717 -2.411 1.00 0.00 C ATOM 370 C LEU A 23 -4.975 -1.135 -1.993 1.00 0.00 C ATOM 371 O LEU A 23 -5.459 -0.218 -2.639 1.00 0.00 O ATOM 372 CB LEU A 23 -3.735 -2.862 -3.462 1.00 0.00 C ATOM 373 CG LEU A 23 -5.030 -3.693 -3.298 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.186 -3.038 -4.072 1.00 0.00 C ATOM 375 CD2 LEU A 23 -4.798 -5.102 -3.858 1.00 0.00 C ATOM 0 H LEU A 23 -2.258 -3.052 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.075 -0.881 -2.873 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.712 -2.432 -4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.873 -3.525 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.287 -3.741 -2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.091 -3.633 -3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.358 -2.033 -3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.930 -2.983 -5.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.707 -5.693 -3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.537 -5.035 -4.914 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.984 -5.581 -3.313 1.00 0.00 H new ATOM 387 N ARG A 24 -5.564 -1.600 -0.894 1.00 0.00 N ATOM 388 CA ARG A 24 -6.861 -0.999 -0.401 1.00 0.00 C ATOM 389 C ARG A 24 -6.609 0.514 -0.123 1.00 0.00 C ATOM 390 O ARG A 24 -7.409 1.365 -0.474 1.00 0.00 O ATOM 391 CB ARG A 24 -7.302 -1.714 0.892 1.00 0.00 C ATOM 392 CG ARG A 24 -8.267 -2.862 0.547 1.00 0.00 C ATOM 393 CD ARG A 24 -7.835 -4.151 1.263 1.00 0.00 C ATOM 394 NE ARG A 24 -7.648 -5.245 0.260 1.00 0.00 N ATOM 395 CZ ARG A 24 -8.362 -6.341 0.328 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.100 -7.236 1.247 1.00 0.00 N ATOM 397 NH2 ARG A 24 -9.337 -6.536 -0.526 1.00 0.00 N ATOM 0 H ARG A 24 -5.201 -2.365 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.650 -1.117 -1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.431 -2.104 1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.789 -1.006 1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.282 -2.595 0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.281 -3.023 -0.531 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.907 -3.982 1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.588 -4.441 1.996 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.958 -5.136 -0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.340 -7.080 1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.656 -8.090 1.301 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.537 -5.836 -1.240 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.895 -7.388 -0.477 1.00 0.00 H new ATOM 411 N LYS A 25 -5.455 0.819 0.454 1.00 0.00 N ATOM 412 CA LYS A 25 -5.019 2.226 0.736 1.00 0.00 C ATOM 413 C LYS A 25 -4.327 2.868 -0.499 1.00 0.00 C ATOM 414 O LYS A 25 -4.200 4.072 -0.559 1.00 0.00 O ATOM 415 CB LYS A 25 -4.028 2.197 1.916 1.00 0.00 C ATOM 416 CG LYS A 25 -3.956 3.581 2.585 1.00 0.00 C ATOM 417 CD LYS A 25 -2.585 4.216 2.315 1.00 0.00 C ATOM 418 CE LYS A 25 -2.717 5.743 2.260 1.00 0.00 C ATOM 419 NZ LYS A 25 -1.359 6.366 2.313 1.00 0.00 N ATOM 0 H LYS A 25 -4.778 0.116 0.749 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.898 2.825 0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.341 1.449 2.644 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.039 1.904 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.747 4.224 2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.118 3.485 3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.882 3.931 3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.181 3.843 1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.229 6.041 1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.323 6.096 3.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.281 6.956 3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.635 5.619 2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.215 6.957 1.469 1.00 0.00 H new ATOM 433 N LYS A 26 -3.891 2.077 -1.469 1.00 0.00 N ATOM 434 CA LYS A 26 -3.217 2.639 -2.716 1.00 0.00 C ATOM 435 C LYS A 26 -4.251 3.350 -3.594 1.00 0.00 C ATOM 436 O LYS A 26 -3.981 4.402 -4.151 1.00 0.00 O ATOM 437 CB LYS A 26 -2.511 1.533 -3.535 1.00 0.00 C ATOM 438 CG LYS A 26 -1.354 0.954 -2.713 1.00 0.00 C ATOM 439 CD LYS A 26 -0.003 1.059 -3.444 1.00 0.00 C ATOM 440 CE LYS A 26 0.720 2.352 -3.042 1.00 0.00 C ATOM 441 NZ LYS A 26 0.232 3.510 -3.855 1.00 0.00 N ATOM 0 H LYS A 26 -3.971 1.060 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.458 3.350 -2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.220 0.746 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.136 1.942 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.290 1.480 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.561 -0.092 -2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.618 0.196 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.163 1.044 -4.522 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.556 2.551 -1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.794 2.231 -3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.963 4.249 -3.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.028 3.192 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.634 3.894 -3.427 1.00 0.00 H new ATOM 455 N LEU A 27 -5.438 2.799 -3.672 1.00 0.00 N ATOM 456 CA LEU A 27 -6.549 3.441 -4.455 1.00 0.00 C ATOM 457 C LEU A 27 -7.001 4.688 -3.673 1.00 0.00 C ATOM 458 O LEU A 27 -7.085 5.773 -4.222 1.00 0.00 O ATOM 459 CB LEU A 27 -7.724 2.458 -4.607 1.00 0.00 C ATOM 460 CG LEU A 27 -8.678 2.952 -5.704 1.00 0.00 C ATOM 461 CD1 LEU A 27 -8.302 2.316 -7.045 1.00 0.00 C ATOM 462 CD2 LEU A 27 -10.116 2.567 -5.344 1.00 0.00 C ATOM 0 H LEU A 27 -5.691 1.920 -3.221 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.208 3.716 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.349 1.466 -4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.259 2.367 -3.661 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.599 4.036 -5.785 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.982 2.670 -7.819 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.280 2.593 -7.305 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.375 1.231 -6.966 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.793 2.918 -6.123 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.192 1.483 -5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.388 3.026 -4.393 1.00 0.00 H new ATOM 474 N GLN A 28 -7.228 4.530 -2.371 1.00 0.00 N ATOM 475 CA GLN A 28 -7.616 5.683 -1.485 1.00 0.00 C ATOM 476 C GLN A 28 -6.455 6.704 -1.348 1.00 0.00 C ATOM 477 O GLN A 28 -6.666 7.834 -0.934 1.00 0.00 O ATOM 478 CB GLN A 28 -7.994 5.127 -0.097 1.00 0.00 C ATOM 479 CG GLN A 28 -8.833 6.143 0.687 1.00 0.00 C ATOM 480 CD GLN A 28 -10.250 6.220 0.101 1.00 0.00 C ATOM 481 OE1 GLN A 28 -10.547 7.097 -0.682 1.00 0.00 O ATOM 482 NE2 GLN A 28 -11.143 5.334 0.449 1.00 0.00 N ATOM 0 H GLN A 28 -7.157 3.635 -1.887 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.463 6.205 -1.930 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.553 4.199 -0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.090 4.887 0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.880 5.854 1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.361 7.125 0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.898 4.594 1.107 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.086 5.381 0.063 1.00 0.00 H new ATOM 491 N ASP A 29 -5.249 6.307 -1.711 1.00 0.00 N ATOM 492 CA ASP A 29 -4.044 7.203 -1.639 1.00 0.00 C ATOM 493 C ASP A 29 -4.211 8.399 -2.567 1.00 0.00 C ATOM 494 O ASP A 29 -3.966 9.522 -2.185 1.00 0.00 O ATOM 495 CB ASP A 29 -2.786 6.420 -2.063 1.00 0.00 C ATOM 496 CG ASP A 29 -1.725 6.451 -0.961 1.00 0.00 C ATOM 497 OD1 ASP A 29 -1.414 7.535 -0.481 1.00 0.00 O ATOM 498 OD2 ASP A 29 -1.227 5.390 -0.626 1.00 0.00 O ATOM 0 H ASP A 29 -5.048 5.371 -2.064 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.939 7.554 -0.612 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.054 5.387 -2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.378 6.848 -2.978 1.00 0.00 H new ATOM 503 N VAL A 30 -4.631 8.143 -3.772 1.00 0.00 N ATOM 504 CA VAL A 30 -4.843 9.243 -4.784 1.00 0.00 C ATOM 505 C VAL A 30 -6.219 9.937 -4.580 1.00 0.00 C ATOM 506 O VAL A 30 -6.493 10.958 -5.191 1.00 0.00 O ATOM 507 CB VAL A 30 -4.731 8.667 -6.219 1.00 0.00 C ATOM 508 CG1 VAL A 30 -4.704 9.806 -7.249 1.00 0.00 C ATOM 509 CG2 VAL A 30 -3.437 7.849 -6.359 1.00 0.00 C ATOM 0 H VAL A 30 -4.843 7.206 -4.115 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.068 9.996 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.596 8.029 -6.399 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.625 9.387 -8.252 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.621 10.390 -7.170 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.846 10.451 -7.056 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.367 7.449 -7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.578 8.491 -6.163 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.447 7.027 -5.643 1.00 0.00 H new ATOM 519 N HIS A 31 -7.063 9.407 -3.717 1.00 0.00 N ATOM 520 CA HIS A 31 -8.408 10.027 -3.447 1.00 0.00 C ATOM 521 C HIS A 31 -8.279 11.056 -2.309 1.00 0.00 C ATOM 522 O HIS A 31 -8.739 12.178 -2.435 1.00 0.00 O ATOM 523 CB HIS A 31 -9.425 8.943 -3.029 1.00 0.00 C ATOM 524 CG HIS A 31 -9.598 7.886 -4.100 1.00 0.00 C ATOM 525 ND1 HIS A 31 -9.281 8.094 -5.439 1.00 0.00 N ATOM 526 CD2 HIS A 31 -10.065 6.597 -4.030 1.00 0.00 C ATOM 527 CE1 HIS A 31 -9.560 6.960 -6.104 1.00 0.00 C ATOM 528 NE2 HIS A 31 -10.041 6.017 -5.292 1.00 0.00 N ATOM 0 H HIS A 31 -6.874 8.560 -3.181 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.757 10.515 -4.357 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.093 8.471 -2.104 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.388 9.410 -2.821 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -8.905 8.952 -5.843 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.401 6.107 -3.128 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.413 6.828 -7.166 1.00 0.00 H new