USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -143:sc= 0.343 USER MOD Set 1.2: A 23 CYS SG : rot 142:sc= 0.315 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.743 X(o=-0.58,f=-0.74) USER MOD Set 1.4: A 39 HIS :FLIP no HD1:sc= -0.496 X(o=-1,f=-0.58) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.125 F(o=-0.85,f=-0.13) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00389) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 38 ASN : amide:sc= -0.0278 X(o=-0.028,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.405 -8.299 -2.696 1.00 0.00 N ATOM 238 CA GLN A 16 5.105 -8.521 -3.252 1.00 0.00 C ATOM 239 C GLN A 16 4.337 -7.234 -3.338 1.00 0.00 C ATOM 240 O GLN A 16 4.620 -6.272 -2.606 1.00 0.00 O ATOM 241 CB GLN A 16 4.327 -9.587 -2.468 1.00 0.00 C ATOM 242 CG GLN A 16 5.110 -10.882 -2.242 1.00 0.00 C ATOM 243 CD GLN A 16 5.702 -11.488 -3.518 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.041 -11.322 -4.646 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 6.760 -12.123 -3.473 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.237 -8.903 -4.264 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.038 -9.175 -1.501 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.406 -9.819 -3.004 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.918 -10.687 -1.537 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.451 -11.615 -1.777 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.250 -12.235 -2.586 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.144 -12.535 -4.323 1.00 0.00 H new ATOM 254 N TYR A 17 3.400 -7.212 -4.233 1.00 0.00 N ATOM 255 CA TYR A 17 2.596 -6.063 -4.492 1.00 0.00 C ATOM 256 C TYR A 17 1.207 -6.320 -3.972 1.00 0.00 C ATOM 257 O TYR A 17 0.501 -7.216 -4.443 1.00 0.00 O ATOM 258 CB TYR A 17 2.594 -5.758 -5.996 1.00 0.00 C ATOM 259 CG TYR A 17 3.998 -5.580 -6.550 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.617 -4.338 -6.550 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.713 -6.670 -7.044 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.907 -4.186 -7.025 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.995 -6.527 -7.523 1.00 0.00 C ATOM 264 CZ TYR A 17 6.590 -5.285 -7.511 1.00 0.00 C ATOM 265 OH TYR A 17 7.883 -5.137 -7.974 1.00 0.00 O ATOM 0 H TYR A 17 3.168 -8.015 -4.818 1.00 0.00 H new ATOM 0 HA TYR A 17 3.001 -5.189 -3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.096 -6.568 -6.528 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.016 -4.853 -6.180 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.084 -3.478 -6.174 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.251 -7.646 -7.051 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.378 -3.214 -7.016 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.531 -7.383 -7.906 1.00 0.00 H new ATOM 0 HH TYR A 17 8.222 -6.004 -8.280 1.00 0.00 H new ATOM 275 N ARG A 18 0.836 -5.556 -3.002 1.00 0.00 N ATOM 276 CA ARG A 18 -0.409 -5.713 -2.321 1.00 0.00 C ATOM 277 C ARG A 18 -1.324 -4.577 -2.727 1.00 0.00 C ATOM 278 O ARG A 18 -0.894 -3.419 -2.735 1.00 0.00 O ATOM 279 CB ARG A 18 -0.149 -5.631 -0.810 1.00 0.00 C ATOM 280 CG ARG A 18 -1.340 -5.961 0.064 1.00 0.00 C ATOM 281 CD ARG A 18 -1.650 -7.450 0.033 1.00 0.00 C ATOM 282 NE ARG A 18 -2.879 -7.771 0.762 1.00 0.00 N ATOM 283 CZ ARG A 18 -3.177 -8.950 1.318 1.00 0.00 C ATOM 284 NH1 ARG A 18 -2.265 -9.928 1.386 1.00 0.00 N ATOM 285 NH2 ARG A 18 -4.383 -9.133 1.835 1.00 0.00 N ATOM 0 H ARG A 18 1.403 -4.785 -2.650 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.867 -6.670 -2.571 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.666 -6.311 -0.560 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.191 -4.624 -0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.139 -5.650 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.210 -5.399 -0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.746 -7.779 -1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.817 -8.003 0.467 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.571 -7.027 0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.328 -9.779 1.011 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.507 -10.822 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.070 -8.380 1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.624 -10.027 2.262 1.00 0.00 H new ATOM 299 N VAL A 19 -2.547 -4.878 -3.110 1.00 0.00 N ATOM 300 CA VAL A 19 -3.488 -3.821 -3.373 1.00 0.00 C ATOM 301 C VAL A 19 -4.057 -3.309 -2.059 1.00 0.00 C ATOM 302 O VAL A 19 -4.536 -4.088 -1.225 1.00 0.00 O ATOM 303 CB VAL A 19 -4.627 -4.172 -4.404 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.051 -4.456 -5.774 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.494 -5.337 -3.956 1.00 0.00 C ATOM 0 H VAL A 19 -2.903 -5.825 -3.243 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.925 -3.032 -3.872 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.268 -3.292 -4.456 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.859 -4.695 -6.466 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.515 -3.577 -6.132 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.364 -5.300 -5.712 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.260 -5.531 -4.707 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.874 -6.225 -3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.971 -5.092 -3.007 1.00 0.00 H new ATOM 315 N CYS A 20 -3.895 -2.023 -1.841 1.00 0.00 N ATOM 316 CA CYS A 20 -4.383 -1.363 -0.652 1.00 0.00 C ATOM 317 C CYS A 20 -5.872 -1.536 -0.527 1.00 0.00 C ATOM 318 O CYS A 20 -6.605 -1.323 -1.494 1.00 0.00 O ATOM 319 CB CYS A 20 -4.042 0.126 -0.657 1.00 0.00 C ATOM 320 SG CYS A 20 -4.775 1.048 0.752 1.00 0.00 S ATOM 0 H CYS A 20 -3.416 -1.400 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.890 -1.826 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.959 0.243 -0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.390 0.568 -1.591 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.144 2.229 0.353 1.00 0.00 H new ATOM 325 N GLU A 21 -6.287 -1.885 0.668 1.00 0.00 N ATOM 326 CA GLU A 21 -7.656 -2.165 1.021 1.00 0.00 C ATOM 327 C GLU A 21 -8.619 -1.046 0.538 1.00 0.00 C ATOM 328 O GLU A 21 -9.543 -1.321 -0.229 1.00 0.00 O ATOM 329 CB GLU A 21 -7.693 -2.406 2.554 1.00 0.00 C ATOM 330 CG GLU A 21 -9.003 -2.882 3.183 1.00 0.00 C ATOM 331 CD GLU A 21 -10.123 -1.881 3.134 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.995 -0.789 3.727 1.00 0.00 O ATOM 333 OE2 GLU A 21 -11.149 -2.166 2.495 1.00 0.00 O ATOM 0 H GLU A 21 -5.648 -1.986 1.457 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.016 -3.059 0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.924 -3.140 2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.409 -1.475 3.044 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.324 -3.792 2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.816 -3.147 4.224 1.00 0.00 H new ATOM 340 N LYS A 22 -8.390 0.198 0.936 1.00 0.00 N ATOM 341 CA LYS A 22 -9.312 1.257 0.531 1.00 0.00 C ATOM 342 C LYS A 22 -8.982 1.866 -0.845 1.00 0.00 C ATOM 343 O LYS A 22 -9.881 2.145 -1.623 1.00 0.00 O ATOM 344 CB LYS A 22 -9.466 2.355 1.610 1.00 0.00 C ATOM 345 CG LYS A 22 -8.231 3.216 1.880 1.00 0.00 C ATOM 346 CD LYS A 22 -8.505 4.277 2.958 1.00 0.00 C ATOM 347 CE LYS A 22 -8.841 3.642 4.312 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.136 4.646 5.357 1.00 0.00 N ATOM 0 H LYS A 22 -7.606 0.495 1.517 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.278 0.764 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.284 3.012 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.762 1.878 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.405 2.579 2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.920 3.706 0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.631 4.920 3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.331 4.913 2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.701 2.982 4.196 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.005 3.022 4.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.356 4.162 6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.308 5.261 5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.951 5.222 5.065 1.00 0.00 H new ATOM 362 N CYS A 23 -7.707 2.033 -1.156 1.00 0.00 N ATOM 363 CA CYS A 23 -7.333 2.720 -2.402 1.00 0.00 C ATOM 364 C CYS A 23 -7.443 1.827 -3.640 1.00 0.00 C ATOM 365 O CYS A 23 -7.674 2.320 -4.738 1.00 0.00 O ATOM 366 CB CYS A 23 -5.918 3.294 -2.321 1.00 0.00 C ATOM 367 SG CYS A 23 -5.618 4.396 -0.904 1.00 0.00 S ATOM 0 H CYS A 23 -6.924 1.715 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.053 3.531 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.208 2.468 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.711 3.843 -3.240 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.423 4.187 -0.437 1.00 0.00 H new ATOM 372 N GLY A 24 -7.283 0.517 -3.466 1.00 0.00 N ATOM 373 CA GLY A 24 -7.280 -0.387 -4.611 1.00 0.00 C ATOM 374 C GLY A 24 -6.025 -0.214 -5.450 1.00 0.00 C ATOM 375 O GLY A 24 -6.026 -0.455 -6.643 1.00 0.00 O ATOM 0 H GLY A 24 -7.156 0.065 -2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.348 -1.418 -4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.160 -0.200 -5.227 1.00 0.00 H new ATOM 379 N LYS A 25 -4.976 0.246 -4.807 1.00 0.00 N ATOM 380 CA LYS A 25 -3.689 0.492 -5.442 1.00 0.00 C ATOM 381 C LYS A 25 -2.713 -0.608 -5.099 1.00 0.00 C ATOM 382 O LYS A 25 -2.562 -0.928 -3.928 1.00 0.00 O ATOM 383 CB LYS A 25 -3.113 1.827 -4.956 1.00 0.00 C ATOM 384 CG LYS A 25 -3.549 3.050 -5.740 1.00 0.00 C ATOM 385 CD LYS A 25 -2.917 3.047 -7.126 1.00 0.00 C ATOM 386 CE LYS A 25 -3.207 4.328 -7.902 1.00 0.00 C ATOM 387 NZ LYS A 25 -4.646 4.511 -8.182 1.00 0.00 N ATOM 0 H LYS A 25 -4.987 0.465 -3.811 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.841 0.521 -6.521 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.395 1.966 -3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.025 1.766 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.635 3.064 -5.829 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.261 3.955 -5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.839 2.920 -7.030 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.290 2.192 -7.690 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.840 5.183 -7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.657 4.310 -8.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.784 5.378 -8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.002 3.694 -8.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.167 4.590 -7.285 1.00 0.00 H new ATOM 401 N PRO A 26 -2.061 -1.222 -6.093 1.00 0.00 N ATOM 402 CA PRO A 26 -1.039 -2.220 -5.844 1.00 0.00 C ATOM 403 C PRO A 26 0.303 -1.561 -5.541 1.00 0.00 C ATOM 404 O PRO A 26 0.885 -0.869 -6.395 1.00 0.00 O ATOM 405 CB PRO A 26 -0.954 -3.023 -7.151 1.00 0.00 C ATOM 406 CG PRO A 26 -1.735 -2.253 -8.182 1.00 0.00 C ATOM 407 CD PRO A 26 -2.275 -1.003 -7.530 1.00 0.00 C ATOM 0 HA PRO A 26 -1.279 -2.844 -4.983 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.083 -3.146 -7.463 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.368 -4.023 -7.019 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.097 -1.995 -9.027 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.551 -2.861 -8.572 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.750 -0.114 -7.879 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.331 -0.860 -7.758 1.00 0.00 H new ATOM 415 N LEU A 27 0.771 -1.744 -4.347 1.00 0.00 N ATOM 416 CA LEU A 27 2.028 -1.177 -3.921 1.00 0.00 C ATOM 417 C LEU A 27 2.923 -2.268 -3.395 1.00 0.00 C ATOM 418 O LEU A 27 2.441 -3.327 -2.983 1.00 0.00 O ATOM 419 CB LEU A 27 1.847 -0.102 -2.832 1.00 0.00 C ATOM 420 CG LEU A 27 1.083 -0.523 -1.568 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.565 0.268 -0.387 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.403 -0.273 -1.739 1.00 0.00 C ATOM 0 H LEU A 27 0.296 -2.293 -3.630 1.00 0.00 H new ATOM 0 HA LEU A 27 2.478 -0.698 -4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.835 0.248 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.329 0.748 -3.276 1.00 0.00 H new ATOM 0 HG LEU A 27 1.260 -1.586 -1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.017 -0.038 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.630 0.087 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.399 1.330 -0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.930 -0.577 -0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.575 0.788 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.774 -0.850 -2.586 1.00 0.00 H new ATOM 434 N ALA A 28 4.204 -2.016 -3.404 1.00 0.00 N ATOM 435 CA ALA A 28 5.166 -2.958 -2.903 1.00 0.00 C ATOM 436 C ALA A 28 5.122 -2.980 -1.380 1.00 0.00 C ATOM 437 O ALA A 28 4.961 -1.931 -0.741 1.00 0.00 O ATOM 438 CB ALA A 28 6.557 -2.587 -3.393 1.00 0.00 C ATOM 0 H ALA A 28 4.610 -1.150 -3.760 1.00 0.00 H new ATOM 0 HA ALA A 28 4.923 -3.954 -3.273 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.282 -3.305 -3.009 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.575 -2.601 -4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.813 -1.589 -3.039 1.00 0.00 H new ATOM 444 N LEU A 29 5.251 -4.168 -0.802 1.00 0.00 N ATOM 445 CA LEU A 29 5.228 -4.352 0.656 1.00 0.00 C ATOM 446 C LEU A 29 6.285 -3.514 1.387 1.00 0.00 C ATOM 447 O LEU A 29 6.116 -3.190 2.542 1.00 0.00 O ATOM 448 CB LEU A 29 5.376 -5.831 1.036 1.00 0.00 C ATOM 449 CG LEU A 29 4.237 -6.773 0.620 1.00 0.00 C ATOM 450 CD1 LEU A 29 4.554 -8.200 1.036 1.00 0.00 C ATOM 451 CD2 LEU A 29 2.915 -6.329 1.233 1.00 0.00 C ATOM 0 H LEU A 29 5.375 -5.035 -1.325 1.00 0.00 H new ATOM 0 HA LEU A 29 4.251 -3.995 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.301 -6.203 0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.490 -5.893 2.118 1.00 0.00 H new ATOM 0 HG LEU A 29 4.142 -6.734 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.738 -8.857 0.735 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.477 -8.523 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.675 -8.245 2.118 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.123 -7.011 0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.997 -6.337 2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.677 -5.321 0.894 1.00 0.00 H new ATOM 463 N THR A 30 7.345 -3.147 0.713 1.00 0.00 N ATOM 464 CA THR A 30 8.390 -2.345 1.307 1.00 0.00 C ATOM 465 C THR A 30 7.975 -0.869 1.454 1.00 0.00 C ATOM 466 O THR A 30 8.665 -0.075 2.121 1.00 0.00 O ATOM 467 CB THR A 30 9.650 -2.458 0.458 1.00 0.00 C ATOM 468 OG1 THR A 30 9.259 -2.508 -0.924 1.00 0.00 O ATOM 469 CG2 THR A 30 10.444 -3.705 0.821 1.00 0.00 C ATOM 0 H THR A 30 7.510 -3.394 -0.263 1.00 0.00 H new ATOM 0 HA THR A 30 8.581 -2.724 2.311 1.00 0.00 H new ATOM 0 HB THR A 30 10.289 -1.595 0.642 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.058 -2.579 -1.488 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.338 -3.761 0.200 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.734 -3.659 1.871 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.830 -4.589 0.653 1.00 0.00 H new ATOM 477 N ALA A 31 6.857 -0.508 0.850 1.00 0.00 N ATOM 478 CA ALA A 31 6.360 0.853 0.888 1.00 0.00 C ATOM 479 C ALA A 31 5.002 0.923 1.590 1.00 0.00 C ATOM 480 O ALA A 31 4.372 2.002 1.664 1.00 0.00 O ATOM 481 CB ALA A 31 6.247 1.401 -0.531 1.00 0.00 C ATOM 0 H ALA A 31 6.269 -1.151 0.320 1.00 0.00 H new ATOM 0 HA ALA A 31 7.065 1.461 1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.873 2.424 -0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.228 1.389 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.559 0.782 -1.106 1.00 0.00 H new ATOM 487 N ILE A 32 4.561 -0.208 2.149 1.00 0.00 N ATOM 488 CA ILE A 32 3.218 -0.268 2.694 1.00 0.00 C ATOM 489 C ILE A 32 3.004 0.595 3.931 1.00 0.00 C ATOM 490 O ILE A 32 2.009 1.298 3.992 1.00 0.00 O ATOM 491 CB ILE A 32 2.644 -1.710 2.912 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.162 -1.598 3.339 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.451 -2.485 3.951 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.463 -2.900 3.606 1.00 0.00 C ATOM 0 H ILE A 32 5.103 -1.068 2.231 1.00 0.00 H new ATOM 0 HA ILE A 32 2.630 0.170 1.887 1.00 0.00 H new ATOM 0 HB ILE A 32 2.717 -2.265 1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.107 -0.986 4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.617 -1.067 2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.024 -3.480 4.076 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.485 -2.573 3.617 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.422 -1.956 4.903 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.569 -2.706 3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.476 -3.512 2.704 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.974 -3.429 4.410 1.00 0.00 H new ATOM 506 N VAL A 33 3.934 0.585 4.895 1.00 0.00 N ATOM 507 CA VAL A 33 3.702 1.346 6.124 1.00 0.00 C ATOM 508 C VAL A 33 3.628 2.848 5.833 1.00 0.00 C ATOM 509 O VAL A 33 2.739 3.533 6.323 1.00 0.00 O ATOM 510 CB VAL A 33 4.702 1.012 7.294 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.120 1.493 7.033 1.00 0.00 C ATOM 512 CG2 VAL A 33 4.185 1.546 8.620 1.00 0.00 C ATOM 0 H VAL A 33 4.819 0.080 4.852 1.00 0.00 H new ATOM 0 HA VAL A 33 2.731 1.022 6.498 1.00 0.00 H new ATOM 0 HB VAL A 33 4.754 -0.076 7.346 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.755 1.230 7.879 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.504 1.020 6.130 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.119 2.575 6.903 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.894 1.302 9.412 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.070 2.628 8.556 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.220 1.091 8.844 1.00 0.00 H new ATOM 522 N ASP A 34 4.507 3.323 4.945 1.00 0.00 N ATOM 523 CA ASP A 34 4.511 4.729 4.541 1.00 0.00 C ATOM 524 C ASP A 34 3.205 5.080 3.873 1.00 0.00 C ATOM 525 O ASP A 34 2.514 6.036 4.275 1.00 0.00 O ATOM 526 CB ASP A 34 5.691 5.062 3.603 1.00 0.00 C ATOM 527 CG ASP A 34 7.029 5.129 4.308 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.386 6.210 4.815 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.754 4.113 4.361 1.00 0.00 O ATOM 0 H ASP A 34 5.223 2.754 4.494 1.00 0.00 H new ATOM 0 HA ASP A 34 4.633 5.327 5.444 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.742 4.309 2.817 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.498 6.018 3.117 1.00 0.00 H new ATOM 534 N HIS A 35 2.831 4.281 2.880 1.00 0.00 N ATOM 535 CA HIS A 35 1.578 4.493 2.190 1.00 0.00 C ATOM 536 C HIS A 35 0.402 4.418 3.160 1.00 0.00 C ATOM 537 O HIS A 35 -0.360 5.345 3.270 1.00 0.00 O ATOM 538 CB HIS A 35 1.369 3.487 1.013 1.00 0.00 C ATOM 539 CG HIS A 35 -0.026 3.551 0.405 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.343 4.240 -0.733 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.184 3.074 0.882 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.653 4.201 -0.938 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.197 3.491 0.079 1.00 0.00 N ATOM 0 H HIS A 35 3.377 3.489 2.542 1.00 0.00 H new ATOM 0 HA HIS A 35 1.623 5.494 1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.106 3.690 0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.555 2.475 1.372 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.329 4.714 -1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.294 2.458 1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.186 4.651 -1.762 1.00 0.00 H new ATOM 551 N LEU A 36 0.286 3.319 3.864 1.00 0.00 N ATOM 552 CA LEU A 36 -0.869 3.053 4.705 1.00 0.00 C ATOM 553 C LEU A 36 -0.989 4.073 5.851 1.00 0.00 C ATOM 554 O LEU A 36 -2.065 4.276 6.406 1.00 0.00 O ATOM 555 CB LEU A 36 -0.861 1.589 5.198 1.00 0.00 C ATOM 556 CG LEU A 36 -2.104 1.119 5.935 1.00 0.00 C ATOM 557 CD1 LEU A 36 -3.288 1.007 4.986 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.851 -0.187 6.643 1.00 0.00 C ATOM 0 H LEU A 36 0.988 2.579 3.874 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.768 3.180 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.708 0.939 4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.002 1.454 5.856 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.350 1.865 6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.165 0.669 5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.492 1.981 4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.056 0.290 4.198 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.757 -0.501 7.162 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.569 -0.947 5.915 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.044 -0.059 7.365 1.00 0.00 H new ATOM 570 N GLU A 37 0.109 4.712 6.186 1.00 0.00 N ATOM 571 CA GLU A 37 0.097 5.763 7.172 1.00 0.00 C ATOM 572 C GLU A 37 -0.245 7.135 6.538 1.00 0.00 C ATOM 573 O GLU A 37 -0.926 7.960 7.157 1.00 0.00 O ATOM 574 CB GLU A 37 1.467 5.856 7.845 1.00 0.00 C ATOM 575 CG GLU A 37 1.558 6.876 8.963 1.00 0.00 C ATOM 576 CD GLU A 37 0.731 6.504 10.159 1.00 0.00 C ATOM 577 OE1 GLU A 37 -0.463 6.889 10.232 1.00 0.00 O ATOM 578 OE2 GLU A 37 1.264 5.831 11.056 1.00 0.00 O ATOM 0 H GLU A 37 1.027 4.519 5.785 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.671 5.519 7.906 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.727 4.876 8.244 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.212 6.100 7.088 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.599 6.984 9.266 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.233 7.847 8.590 1.00 0.00 H new ATOM 585 N ASN A 38 0.179 7.378 5.298 1.00 0.00 N ATOM 586 CA ASN A 38 0.087 8.726 4.751 1.00 0.00 C ATOM 587 C ASN A 38 -1.042 8.855 3.774 1.00 0.00 C ATOM 588 O ASN A 38 -1.402 9.963 3.359 1.00 0.00 O ATOM 589 CB ASN A 38 1.443 9.119 4.115 1.00 0.00 C ATOM 590 CG ASN A 38 1.543 10.566 3.651 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.926 11.449 4.424 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.244 10.820 2.407 1.00 0.00 N ATOM 0 H ASN A 38 0.578 6.680 4.671 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.132 9.418 5.564 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.235 8.930 4.840 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.630 8.466 3.262 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.324 11.771 2.047 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.930 10.068 1.794 1.00 0.00 H new ATOM 599 N HIS A 39 -1.643 7.747 3.460 1.00 0.00 N ATOM 600 CA HIS A 39 -2.627 7.709 2.424 1.00 0.00 C ATOM 601 C HIS A 39 -3.863 8.575 2.714 1.00 0.00 C ATOM 602 O HIS A 39 -4.407 8.557 3.831 1.00 0.00 O ATOM 603 CB HIS A 39 -2.978 6.278 1.982 1.00 0.00 C ATOM 604 CG HIS A 39 -3.792 5.411 2.934 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.074 5.551 4.240 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -4.404 4.208 2.533 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 -4.829 4.491 4.618 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -5.034 3.693 3.601 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.466 6.850 3.912 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.153 8.178 1.561 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.525 6.345 1.042 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.045 5.756 1.771 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.372 3.777 1.543 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.208 4.328 5.616 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.578 2.830 3.617 1.00 0.00 H new