USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 128:sc= 0.68 USER MOD Single : A 81 HIS : no HD1:sc= -0.0417 X(o=-0.042,f=0) USER MOD Single : A 86 CYS SG : rot 42:sc= 0.00652 USER MOD Single : A 88 SER OG : rot 180:sc= 0.0554 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc=-0.00905 X(o=-0.0091,f=0) USER MOD Single : A 96 HIS : no HE2:sc= -8.34! C(o=-8.3!,f=-12!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -3.47 K(o=-3.5,f=-13!) USER MOD Single : A 102 TYR OH : rot -67:sc= 1.43 USER MOD Single : A 106 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -2.028 0.695 -13.823 1.00 0.00 N ATOM 196 CA LYS A 77 -0.600 0.982 -13.733 1.00 0.00 C ATOM 197 C LYS A 77 -0.184 1.245 -12.290 1.00 0.00 C ATOM 198 O LYS A 77 -1.003 1.165 -11.372 1.00 0.00 O ATOM 199 CB LYS A 77 -0.248 2.193 -14.600 1.00 0.00 C ATOM 200 CG LYS A 77 0.032 1.843 -16.051 1.00 0.00 C ATOM 201 CD LYS A 77 0.882 2.909 -16.724 1.00 0.00 C ATOM 202 CE LYS A 77 1.556 2.375 -17.979 1.00 0.00 C ATOM 203 NZ LYS A 77 2.531 3.348 -18.542 1.00 0.00 N ATOM 0 HA LYS A 77 -0.058 0.108 -14.095 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.069 2.909 -14.560 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.627 2.688 -14.179 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.543 0.882 -16.103 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.910 1.733 -16.589 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.258 3.765 -16.981 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.640 3.265 -16.026 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.068 1.441 -17.747 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.798 2.145 -18.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 2.968 2.947 -19.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 2.038 4.230 -18.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 3.269 3.548 -17.837 1.00 0.00 H new ATOM 217 N PHE A 78 1.093 1.561 -12.095 1.00 0.00 N ATOM 218 CA PHE A 78 1.615 1.838 -10.763 1.00 0.00 C ATOM 219 C PHE A 78 2.980 2.520 -10.843 1.00 0.00 C ATOM 220 O PHE A 78 3.604 2.560 -11.903 1.00 0.00 O ATOM 221 CB PHE A 78 1.710 0.542 -9.946 1.00 0.00 C ATOM 222 CG PHE A 78 2.953 -0.267 -10.207 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.177 -0.842 -11.448 1.00 0.00 C ATOM 224 CD2 PHE A 78 3.893 -0.454 -9.206 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.317 -1.589 -11.685 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.034 -1.199 -9.438 1.00 0.00 C ATOM 227 CZ PHE A 78 5.245 -1.767 -10.678 1.00 0.00 C ATOM 0 H PHE A 78 1.784 1.631 -12.842 1.00 0.00 H new ATOM 0 HA PHE A 78 0.926 2.517 -10.262 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.669 0.791 -8.886 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.838 -0.075 -10.162 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.454 -0.705 -12.238 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.732 -0.013 -8.234 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.481 -2.032 -12.656 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.759 -1.336 -8.650 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.135 -2.350 -10.861 1.00 0.00 H new ATOM 237 N TYR A 79 3.437 3.053 -9.713 1.00 0.00 N ATOM 238 CA TYR A 79 4.726 3.730 -9.654 1.00 0.00 C ATOM 239 C TYR A 79 5.710 2.948 -8.792 1.00 0.00 C ATOM 240 O TYR A 79 5.500 2.780 -7.591 1.00 0.00 O ATOM 241 CB TYR A 79 4.561 5.146 -9.100 1.00 0.00 C ATOM 242 CG TYR A 79 5.829 5.970 -9.150 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.902 5.679 -8.317 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.953 7.037 -10.031 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.063 6.428 -8.361 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.111 7.791 -10.080 1.00 0.00 C ATOM 247 CZ TYR A 79 8.162 7.483 -9.244 1.00 0.00 C ATOM 248 OH TYR A 79 9.316 8.230 -9.291 1.00 0.00 O ATOM 0 H TYR A 79 2.933 3.028 -8.827 1.00 0.00 H new ATOM 0 HA TYR A 79 5.122 3.789 -10.668 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.782 5.659 -9.664 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.218 5.085 -8.067 1.00 0.00 H new ATOM 0 HD1 TYR A 79 6.828 4.854 -7.624 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.132 7.282 -10.688 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.889 6.188 -7.707 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.191 8.618 -10.770 1.00 0.00 H new ATOM 0 HH TYR A 79 9.634 8.283 -10.216 1.00 0.00 H new ATOM 258 N ASP A 80 6.783 2.472 -9.412 1.00 0.00 N ATOM 259 CA ASP A 80 7.800 1.708 -8.697 1.00 0.00 C ATOM 260 C ASP A 80 8.864 2.639 -8.120 1.00 0.00 C ATOM 261 O ASP A 80 9.709 3.161 -8.847 1.00 0.00 O ATOM 262 CB ASP A 80 8.441 0.674 -9.625 1.00 0.00 C ATOM 263 CG ASP A 80 8.751 -0.629 -8.915 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.243 -0.578 -7.769 1.00 0.00 O ATOM 265 OD2 ASP A 80 8.499 -1.701 -9.505 1.00 0.00 O ATOM 0 H ASP A 80 6.972 2.601 -10.406 1.00 0.00 H new ATOM 0 HA ASP A 80 7.319 1.183 -7.872 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.772 0.478 -10.462 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.361 1.085 -10.042 1.00 0.00 H new ATOM 270 N HIS A 81 8.806 2.848 -6.809 1.00 0.00 N ATOM 271 CA HIS A 81 9.749 3.724 -6.118 1.00 0.00 C ATOM 272 C HIS A 81 11.199 3.371 -6.447 1.00 0.00 C ATOM 273 O HIS A 81 11.942 4.198 -6.974 1.00 0.00 O ATOM 274 CB HIS A 81 9.527 3.649 -4.607 1.00 0.00 C ATOM 275 CG HIS A 81 10.324 4.652 -3.833 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.810 5.862 -3.415 1.00 0.00 N ATOM 277 CD2 HIS A 81 11.607 4.620 -3.399 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.741 6.530 -2.758 1.00 0.00 C ATOM 279 NE2 HIS A 81 11.840 5.799 -2.733 1.00 0.00 N ATOM 0 H HIS A 81 8.110 2.419 -6.198 1.00 0.00 H new ATOM 0 HA HIS A 81 9.566 4.741 -6.465 1.00 0.00 H new ATOM 0 HB2 HIS A 81 8.468 3.798 -4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.783 2.648 -4.260 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.314 3.818 -3.549 1.00 0.00 H new ATOM 0 HE1 HIS A 81 10.623 7.508 -2.316 1.00 0.00 H new ATOM 0 HE2 HIS A 81 12.720 6.066 -2.291 1.00 0.00 H new ATOM 288 N LEU A 82 11.598 2.143 -6.125 1.00 0.00 N ATOM 289 CA LEU A 82 12.964 1.688 -6.378 1.00 0.00 C ATOM 290 C LEU A 82 13.420 2.043 -7.792 1.00 0.00 C ATOM 291 O LEU A 82 14.611 2.234 -8.040 1.00 0.00 O ATOM 292 CB LEU A 82 13.073 0.178 -6.157 1.00 0.00 C ATOM 293 CG LEU A 82 11.919 -0.649 -6.730 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.443 -1.927 -7.370 1.00 0.00 C ATOM 295 CD2 LEU A 82 10.905 -0.973 -5.643 1.00 0.00 C ATOM 0 H LEU A 82 10.996 1.445 -5.689 1.00 0.00 H new ATOM 0 HA LEU A 82 13.618 2.202 -5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.005 -0.172 -6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.139 -0.013 -5.086 1.00 0.00 H new ATOM 0 HG LEU A 82 11.422 -0.059 -7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.608 -2.502 -7.772 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.131 -1.674 -8.177 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.965 -2.522 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.092 -1.561 -6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.390 -1.544 -4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.506 -0.047 -5.230 1.00 0.00 H new ATOM 307 N LEU A 83 12.469 2.134 -8.716 1.00 0.00 N ATOM 308 CA LEU A 83 12.781 2.470 -10.101 1.00 0.00 C ATOM 309 C LEU A 83 12.641 3.968 -10.345 1.00 0.00 C ATOM 310 O LEU A 83 13.301 4.531 -11.218 1.00 0.00 O ATOM 311 CB LEU A 83 11.861 1.706 -11.054 1.00 0.00 C ATOM 312 CG LEU A 83 11.972 0.181 -10.982 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.073 -0.469 -12.022 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.416 -0.256 -11.172 1.00 0.00 C ATOM 0 H LEU A 83 11.478 1.980 -8.532 1.00 0.00 H new ATOM 0 HA LEU A 83 13.815 2.182 -10.290 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.830 1.990 -10.844 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.077 2.023 -12.074 1.00 0.00 H new ATOM 0 HG LEU A 83 11.642 -0.144 -9.995 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.165 -1.553 -11.956 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.038 -0.181 -11.839 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.371 -0.140 -13.017 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.477 -1.343 -11.118 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.773 0.080 -12.146 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.035 0.182 -10.389 1.00 0.00 H new ATOM 326 N ARG A 84 11.768 4.609 -9.572 1.00 0.00 N ATOM 327 CA ARG A 84 11.529 6.043 -9.709 1.00 0.00 C ATOM 328 C ARG A 84 10.815 6.356 -11.023 1.00 0.00 C ATOM 329 O ARG A 84 10.723 7.515 -11.427 1.00 0.00 O ATOM 330 CB ARG A 84 12.848 6.816 -9.634 1.00 0.00 C ATOM 331 CG ARG A 84 12.742 8.125 -8.868 1.00 0.00 C ATOM 332 CD ARG A 84 14.113 8.658 -8.484 1.00 0.00 C ATOM 333 NE ARG A 84 14.075 10.083 -8.165 1.00 0.00 N ATOM 334 CZ ARG A 84 14.063 11.049 -9.080 1.00 0.00 C ATOM 335 NH1 ARG A 84 14.084 10.747 -10.373 1.00 0.00 N ATOM 336 NH2 ARG A 84 14.030 12.320 -8.703 1.00 0.00 N ATOM 0 H ARG A 84 11.214 4.158 -8.844 1.00 0.00 H new ATOM 0 HA ARG A 84 10.888 6.356 -8.885 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.602 6.187 -9.160 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.196 7.024 -10.646 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.221 8.863 -9.478 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.144 7.974 -7.969 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.490 8.104 -7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 84 14.811 8.488 -9.304 1.00 0.00 H new ATOM 0 HE ARG A 84 14.057 10.354 -7.182 1.00 0.00 H new ATOM 0 HH11 ARG A 84 14.109 9.771 -10.668 1.00 0.00 H new ATOM 0 HH12 ARG A 84 14.075 11.491 -11.071 1.00 0.00 H new ATOM 0 HH21 ARG A 84 14.014 12.558 -7.711 1.00 0.00 H new ATOM 0 HH22 ARG A 84 14.021 13.060 -9.405 1.00 0.00 H new ATOM 350 N ASP A 85 10.309 5.317 -11.685 1.00 0.00 N ATOM 351 CA ASP A 85 9.603 5.484 -12.948 1.00 0.00 C ATOM 352 C ASP A 85 8.179 4.951 -12.841 1.00 0.00 C ATOM 353 O ASP A 85 7.766 4.468 -11.788 1.00 0.00 O ATOM 354 CB ASP A 85 10.344 4.754 -14.070 1.00 0.00 C ATOM 355 CG ASP A 85 11.521 5.548 -14.599 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.292 6.543 -15.318 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.674 5.175 -14.295 1.00 0.00 O ATOM 0 H ASP A 85 10.376 4.351 -11.365 1.00 0.00 H new ATOM 0 HA ASP A 85 9.564 6.549 -13.179 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.696 3.790 -13.702 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.651 4.550 -14.886 1.00 0.00 H new ATOM 362 N CYS A 86 7.436 5.036 -13.938 1.00 0.00 N ATOM 363 CA CYS A 86 6.062 4.553 -13.964 1.00 0.00 C ATOM 364 C CYS A 86 5.982 3.222 -14.697 1.00 0.00 C ATOM 365 O CYS A 86 6.163 3.156 -15.913 1.00 0.00 O ATOM 366 CB CYS A 86 5.145 5.576 -14.630 1.00 0.00 C ATOM 367 SG CYS A 86 5.739 6.176 -16.244 1.00 0.00 S ATOM 0 H CYS A 86 7.761 5.434 -14.819 1.00 0.00 H new ATOM 0 HA CYS A 86 5.731 4.408 -12.936 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.159 5.131 -14.761 1.00 0.00 H new ATOM 0 HB3 CYS A 86 5.024 6.428 -13.961 1.00 0.00 H new ATOM 0 HG CYS A 86 6.207 5.178 -16.932 1.00 0.00 H new ATOM 372 N ILE A 87 5.723 2.159 -13.945 1.00 0.00 N ATOM 373 CA ILE A 87 5.633 0.822 -14.515 1.00 0.00 C ATOM 374 C ILE A 87 4.188 0.335 -14.556 1.00 0.00 C ATOM 375 O ILE A 87 3.368 0.717 -13.721 1.00 0.00 O ATOM 376 CB ILE A 87 6.484 -0.179 -13.709 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.925 0.319 -13.587 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.454 -1.553 -14.359 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.085 1.500 -12.654 1.00 0.00 C ATOM 0 H ILE A 87 5.571 2.198 -12.937 1.00 0.00 H new ATOM 0 HA ILE A 87 6.016 0.880 -15.534 1.00 0.00 H new ATOM 0 HB ILE A 87 6.059 -0.261 -12.709 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.554 -0.499 -13.235 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.289 0.597 -14.576 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.061 -2.245 -13.775 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.427 -1.915 -14.398 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.853 -1.486 -15.371 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.133 1.797 -12.619 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.484 2.334 -13.016 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.753 1.221 -11.654 1.00 0.00 H new ATOM 391 N SER A 88 3.885 -0.512 -15.534 1.00 0.00 N ATOM 392 CA SER A 88 2.542 -1.057 -15.689 1.00 0.00 C ATOM 393 C SER A 88 2.397 -2.372 -14.930 1.00 0.00 C ATOM 394 O SER A 88 3.384 -2.949 -14.475 1.00 0.00 O ATOM 395 CB SER A 88 2.221 -1.270 -17.171 1.00 0.00 C ATOM 396 OG SER A 88 3.405 -1.304 -17.950 1.00 0.00 O ATOM 0 H SER A 88 4.554 -0.836 -16.233 1.00 0.00 H new ATOM 0 HA SER A 88 1.836 -0.339 -15.272 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.672 -2.203 -17.297 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.572 -0.469 -17.525 1.00 0.00 H new ATOM 0 HG SER A 88 3.173 -1.443 -18.892 1.00 0.00 H new ATOM 402 N CYS A 89 1.160 -2.841 -14.796 1.00 0.00 N ATOM 403 CA CYS A 89 0.887 -4.088 -14.090 1.00 0.00 C ATOM 404 C CYS A 89 0.489 -5.192 -15.065 1.00 0.00 C ATOM 405 O CYS A 89 0.749 -6.371 -14.824 1.00 0.00 O ATOM 406 CB CYS A 89 -0.223 -3.884 -13.056 1.00 0.00 C ATOM 407 SG CYS A 89 0.275 -2.892 -11.610 1.00 0.00 S ATOM 0 H CYS A 89 0.331 -2.376 -15.167 1.00 0.00 H new ATOM 0 HA CYS A 89 1.801 -4.391 -13.578 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.071 -3.399 -13.540 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.567 -4.859 -12.712 1.00 0.00 H new ATOM 412 N ALA A 90 -0.145 -4.802 -16.166 1.00 0.00 N ATOM 413 CA ALA A 90 -0.580 -5.759 -17.177 1.00 0.00 C ATOM 414 C ALA A 90 0.599 -6.265 -18.001 1.00 0.00 C ATOM 415 O ALA A 90 0.599 -7.403 -18.469 1.00 0.00 O ATOM 416 CB ALA A 90 -1.626 -5.130 -18.083 1.00 0.00 C ATOM 0 H ALA A 90 -0.369 -3.830 -16.381 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.023 -6.613 -16.664 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.942 -5.855 -18.833 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.487 -4.825 -17.488 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.201 -4.258 -18.579 1.00 0.00 H new ATOM 422 N SER A 91 1.601 -5.411 -18.175 1.00 0.00 N ATOM 423 CA SER A 91 2.785 -5.769 -18.946 1.00 0.00 C ATOM 424 C SER A 91 3.675 -6.739 -18.171 1.00 0.00 C ATOM 425 O SER A 91 4.447 -7.493 -18.764 1.00 0.00 O ATOM 426 CB SER A 91 3.577 -4.511 -19.311 1.00 0.00 C ATOM 427 OG SER A 91 3.785 -4.429 -20.710 1.00 0.00 O ATOM 0 H SER A 91 1.617 -4.466 -17.792 1.00 0.00 H new ATOM 0 HA SER A 91 2.456 -6.264 -19.859 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.040 -3.627 -18.967 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.538 -4.520 -18.797 1.00 0.00 H new ATOM 0 HG SER A 91 4.291 -3.616 -20.918 1.00 0.00 H new ATOM 433 N ILE A 92 3.569 -6.710 -16.846 1.00 0.00 N ATOM 434 CA ILE A 92 4.371 -7.585 -15.998 1.00 0.00 C ATOM 435 C ILE A 92 3.516 -8.657 -15.329 1.00 0.00 C ATOM 436 O ILE A 92 3.864 -9.161 -14.261 1.00 0.00 O ATOM 437 CB ILE A 92 5.109 -6.787 -14.906 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.158 -5.791 -14.241 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.312 -6.066 -15.497 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.778 -5.048 -13.078 1.00 0.00 C ATOM 0 H ILE A 92 2.937 -6.092 -16.337 1.00 0.00 H new ATOM 0 HA ILE A 92 5.100 -8.064 -16.651 1.00 0.00 H new ATOM 0 HB ILE A 92 5.465 -7.483 -14.147 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.822 -5.069 -14.985 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.273 -6.323 -13.892 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.822 -5.507 -14.713 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.998 -6.795 -15.928 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.978 -5.378 -16.274 1.00 0.00 H new ATOM 0 HD11 ILE A 92 4.047 -4.359 -12.655 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.089 -5.761 -12.315 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.646 -4.487 -13.425 1.00 0.00 H new ATOM 452 N CYS A 93 2.400 -9.008 -15.960 1.00 0.00 N ATOM 453 CA CYS A 93 1.508 -10.026 -15.414 1.00 0.00 C ATOM 454 C CYS A 93 2.227 -11.365 -15.285 1.00 0.00 C ATOM 455 O CYS A 93 2.768 -11.889 -16.258 1.00 0.00 O ATOM 456 CB CYS A 93 0.262 -10.179 -16.290 1.00 0.00 C ATOM 457 SG CYS A 93 -1.127 -9.110 -15.791 1.00 0.00 S ATOM 0 H CYS A 93 2.092 -8.605 -16.845 1.00 0.00 H new ATOM 0 HA CYS A 93 1.198 -9.703 -14.420 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.527 -9.955 -17.323 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.064 -11.219 -16.262 1.00 0.00 H new ATOM 462 N GLY A 94 2.232 -11.909 -14.071 1.00 0.00 N ATOM 463 CA GLY A 94 2.891 -13.179 -13.827 1.00 0.00 C ATOM 464 C GLY A 94 4.226 -13.008 -13.127 1.00 0.00 C ATOM 465 O GLY A 94 4.668 -13.890 -12.391 1.00 0.00 O ATOM 0 H GLY A 94 1.791 -11.492 -13.251 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.243 -13.812 -13.220 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.043 -13.695 -14.775 1.00 0.00 H new ATOM 469 N GLN A 95 4.867 -11.866 -13.356 1.00 0.00 N ATOM 470 CA GLN A 95 6.158 -11.573 -12.742 1.00 0.00 C ATOM 471 C GLN A 95 6.216 -10.120 -12.282 1.00 0.00 C ATOM 472 O GLN A 95 7.057 -9.345 -12.735 1.00 0.00 O ATOM 473 CB GLN A 95 7.292 -11.857 -13.729 1.00 0.00 C ATOM 474 CG GLN A 95 7.393 -13.318 -14.135 1.00 0.00 C ATOM 475 CD GLN A 95 7.659 -13.496 -15.617 1.00 0.00 C ATOM 476 OE1 GLN A 95 6.973 -14.261 -16.295 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.658 -12.787 -16.128 1.00 0.00 N ATOM 0 H GLN A 95 4.513 -11.127 -13.963 1.00 0.00 H new ATOM 0 HA GLN A 95 6.278 -12.218 -11.872 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.146 -11.250 -14.622 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.237 -11.546 -13.283 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.192 -13.794 -13.567 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.467 -13.829 -13.872 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.201 -12.165 -15.529 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.883 -12.864 -17.120 1.00 0.00 H new ATOM 486 N HIS A 96 5.307 -9.758 -11.382 1.00 0.00 N ATOM 487 CA HIS A 96 5.244 -8.398 -10.862 1.00 0.00 C ATOM 488 C HIS A 96 5.142 -8.396 -9.340 1.00 0.00 C ATOM 489 O HIS A 96 4.703 -9.376 -8.738 1.00 0.00 O ATOM 490 CB HIS A 96 4.042 -7.667 -11.458 1.00 0.00 C ATOM 491 CG HIS A 96 2.748 -8.386 -11.240 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.238 -9.303 -12.133 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.865 -8.330 -10.215 1.00 0.00 C ATOM 494 CE1 HIS A 96 1.097 -9.779 -11.668 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.848 -9.206 -10.507 1.00 0.00 N ATOM 0 H HIS A 96 4.604 -10.389 -10.998 1.00 0.00 H new ATOM 0 HA HIS A 96 6.162 -7.884 -11.146 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.976 -6.672 -11.019 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.200 -7.533 -12.528 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.673 -9.572 -13.015 1.00 0.00 H new ATOM 0 HD2 HIS A 96 1.945 -7.712 -9.333 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.474 -10.513 -12.156 1.00 0.00 H new ATOM 504 N PRO A 97 5.542 -7.287 -8.696 1.00 0.00 N ATOM 505 CA PRO A 97 5.488 -7.158 -7.235 1.00 0.00 C ATOM 506 C PRO A 97 4.072 -7.342 -6.695 1.00 0.00 C ATOM 507 O PRO A 97 3.144 -7.636 -7.447 1.00 0.00 O ATOM 508 CB PRO A 97 5.982 -5.730 -6.971 1.00 0.00 C ATOM 509 CG PRO A 97 5.864 -5.024 -8.280 1.00 0.00 C ATOM 510 CD PRO A 97 6.071 -6.072 -9.334 1.00 0.00 C ATOM 0 HA PRO A 97 6.088 -7.921 -6.739 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.380 -5.241 -6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 97 7.012 -5.730 -6.615 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.886 -4.554 -8.383 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.608 -4.232 -8.365 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.536 -5.832 -10.253 1.00 0.00 H new ATOM 0 HD3 PRO A 97 7.123 -6.179 -9.597 1.00 0.00 H new ATOM 518 N LYS A 98 3.915 -7.173 -5.386 1.00 0.00 N ATOM 519 CA LYS A 98 2.614 -7.328 -4.746 1.00 0.00 C ATOM 520 C LYS A 98 1.658 -6.211 -5.158 1.00 0.00 C ATOM 521 O LYS A 98 0.452 -6.428 -5.277 1.00 0.00 O ATOM 522 CB LYS A 98 2.770 -7.342 -3.223 1.00 0.00 C ATOM 523 CG LYS A 98 3.646 -6.218 -2.689 1.00 0.00 C ATOM 524 CD LYS A 98 2.970 -5.479 -1.545 1.00 0.00 C ATOM 525 CE LYS A 98 2.105 -4.337 -2.054 1.00 0.00 C ATOM 526 NZ LYS A 98 2.810 -3.026 -1.974 1.00 0.00 N ATOM 0 H LYS A 98 4.672 -6.929 -4.748 1.00 0.00 H new ATOM 0 HA LYS A 98 2.192 -8.278 -5.074 1.00 0.00 H new ATOM 0 HB2 LYS A 98 1.784 -7.271 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 98 3.195 -8.298 -2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 98 4.597 -6.627 -2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 98 3.871 -5.518 -3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 98 2.356 -6.175 -0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 98 3.727 -5.088 -0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.818 -4.532 -3.087 1.00 0.00 H new ATOM 0 HE3 LYS A 98 1.185 -4.291 -1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 2.186 -2.274 -2.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 3.062 -2.827 -0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 3.675 -3.061 -2.551 1.00 0.00 H new ATOM 540 N GLN A 99 2.201 -5.016 -5.370 1.00 0.00 N ATOM 541 CA GLN A 99 1.391 -3.865 -5.763 1.00 0.00 C ATOM 542 C GLN A 99 0.570 -4.166 -7.014 1.00 0.00 C ATOM 543 O GLN A 99 -0.575 -3.731 -7.133 1.00 0.00 O ATOM 544 CB GLN A 99 2.282 -2.646 -6.006 1.00 0.00 C ATOM 545 CG GLN A 99 3.502 -2.942 -6.862 1.00 0.00 C ATOM 546 CD GLN A 99 4.789 -2.427 -6.244 1.00 0.00 C ATOM 547 OE1 GLN A 99 5.828 -3.084 -6.311 1.00 0.00 O ATOM 548 NE2 GLN A 99 4.726 -1.245 -5.641 1.00 0.00 N ATOM 0 H GLN A 99 3.197 -4.818 -5.277 1.00 0.00 H new ATOM 0 HA GLN A 99 0.702 -3.649 -4.947 1.00 0.00 H new ATOM 0 HB2 GLN A 99 1.692 -1.866 -6.487 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.611 -2.250 -5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 99 3.582 -4.018 -7.014 1.00 0.00 H new ATOM 0 HG3 GLN A 99 3.369 -2.490 -7.845 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.843 -0.735 -5.609 1.00 0.00 H new ATOM 0 HE22 GLN A 99 5.560 -0.847 -5.210 1.00 0.00 H new ATOM 557 N CYS A 100 1.159 -4.913 -7.943 1.00 0.00 N ATOM 558 CA CYS A 100 0.475 -5.269 -9.184 1.00 0.00 C ATOM 559 C CYS A 100 -0.280 -6.591 -9.045 1.00 0.00 C ATOM 560 O CYS A 100 -0.683 -7.189 -10.043 1.00 0.00 O ATOM 561 CB CYS A 100 1.480 -5.366 -10.331 1.00 0.00 C ATOM 562 SG CYS A 100 2.008 -3.756 -11.001 1.00 0.00 S ATOM 0 H CYS A 100 2.106 -5.283 -7.861 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.249 -4.484 -9.401 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.359 -5.908 -9.983 1.00 0.00 H new ATOM 0 HB3 CYS A 100 1.040 -5.955 -11.136 1.00 0.00 H new ATOM 567 N ALA A 101 -0.468 -7.043 -7.808 1.00 0.00 N ATOM 568 CA ALA A 101 -1.173 -8.295 -7.554 1.00 0.00 C ATOM 569 C ALA A 101 -2.653 -8.183 -7.910 1.00 0.00 C ATOM 570 O ALA A 101 -3.304 -9.181 -8.221 1.00 0.00 O ATOM 571 CB ALA A 101 -1.011 -8.702 -6.097 1.00 0.00 C ATOM 0 H ALA A 101 -0.143 -6.563 -6.969 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.733 -9.063 -8.191 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.541 -9.638 -5.919 1.00 0.00 H new ATOM 0 HB2 ALA A 101 0.047 -8.836 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.423 -7.924 -5.454 1.00 0.00 H new ATOM 577 N TYR A 102 -3.182 -6.965 -7.861 1.00 0.00 N ATOM 578 CA TYR A 102 -4.588 -6.729 -8.173 1.00 0.00 C ATOM 579 C TYR A 102 -4.883 -6.966 -9.655 1.00 0.00 C ATOM 580 O TYR A 102 -6.045 -7.002 -10.061 1.00 0.00 O ATOM 581 CB TYR A 102 -4.982 -5.303 -7.787 1.00 0.00 C ATOM 582 CG TYR A 102 -4.213 -4.237 -8.533 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.465 -3.982 -9.875 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.235 -3.484 -7.896 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.764 -3.009 -10.562 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.530 -2.507 -8.574 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.798 -2.273 -9.907 1.00 0.00 C ATOM 588 OH TYR A 102 -2.100 -1.302 -10.588 1.00 0.00 O ATOM 0 H TYR A 102 -2.659 -6.126 -7.608 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.179 -7.439 -7.594 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.047 -5.167 -7.973 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -4.825 -5.169 -6.717 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.222 -4.554 -10.391 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.022 -3.665 -6.853 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -3.971 -2.826 -11.606 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -1.774 -1.930 -8.063 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.536 -1.722 -11.270 1.00 0.00 H new ATOM 598 N PHE A 103 -3.836 -7.121 -10.462 1.00 0.00 N ATOM 599 CA PHE A 103 -4.010 -7.347 -11.894 1.00 0.00 C ATOM 600 C PHE A 103 -3.997 -8.837 -12.224 1.00 0.00 C ATOM 601 O PHE A 103 -5.021 -9.406 -12.601 1.00 0.00 O ATOM 602 CB PHE A 103 -2.916 -6.625 -12.683 1.00 0.00 C ATOM 603 CG PHE A 103 -3.358 -6.182 -14.047 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.834 -7.103 -14.968 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.303 -4.846 -14.408 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.245 -6.699 -16.223 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.713 -4.436 -15.663 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.184 -5.363 -16.571 1.00 0.00 C ATOM 0 H PHE A 103 -2.865 -7.095 -10.151 1.00 0.00 H new ATOM 0 HA PHE A 103 -4.981 -6.944 -12.181 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.584 -5.755 -12.117 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.056 -7.286 -12.785 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -3.884 -8.148 -14.701 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.936 -4.117 -13.701 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.614 -7.426 -16.931 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.665 -3.391 -15.933 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.504 -5.045 -17.552 1.00 0.00 H new ATOM 618 N CYS A 104 -2.833 -9.465 -12.084 1.00 0.00 N ATOM 619 CA CYS A 104 -2.694 -10.889 -12.373 1.00 0.00 C ATOM 620 C CYS A 104 -2.074 -11.632 -11.192 1.00 0.00 C ATOM 621 O CYS A 104 -0.882 -11.934 -11.196 1.00 0.00 O ATOM 622 CB CYS A 104 -1.832 -11.100 -13.619 1.00 0.00 C ATOM 623 SG CYS A 104 -2.541 -10.421 -15.154 1.00 0.00 S ATOM 0 H CYS A 104 -1.974 -9.011 -11.773 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.692 -11.290 -12.552 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.856 -10.644 -13.452 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.665 -12.169 -13.753 1.00 0.00 H new ATOM 628 N GLU A 105 -2.887 -11.927 -10.185 1.00 0.00 N ATOM 629 CA GLU A 105 -2.406 -12.639 -9.006 1.00 0.00 C ATOM 630 C GLU A 105 -3.569 -13.151 -8.161 1.00 0.00 C ATOM 631 O GLU A 105 -4.729 -13.055 -8.559 1.00 0.00 O ATOM 632 CB GLU A 105 -1.507 -11.726 -8.167 1.00 0.00 C ATOM 633 CG GLU A 105 -0.022 -11.941 -8.413 1.00 0.00 C ATOM 634 CD GLU A 105 0.824 -11.586 -7.206 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.291 -11.616 -6.077 1.00 0.00 O ATOM 636 OE2 GLU A 105 2.020 -11.276 -7.390 1.00 0.00 O ATOM 0 H GLU A 105 -3.878 -11.686 -10.160 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.826 -13.498 -9.343 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.756 -10.687 -8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.720 -11.892 -7.111 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.151 -12.983 -8.680 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.293 -11.337 -9.264 1.00 0.00 H new ATOM 643 N ASN A 106 -3.247 -13.697 -6.992 1.00 0.00 N ATOM 644 CA ASN A 106 -4.260 -14.229 -6.085 1.00 0.00 C ATOM 645 C ASN A 106 -5.334 -13.187 -5.784 1.00 0.00 C ATOM 646 O ASN A 106 -6.492 -13.528 -5.545 1.00 0.00 O ATOM 647 CB ASN A 106 -3.609 -14.693 -4.781 1.00 0.00 C ATOM 648 CG ASN A 106 -2.907 -13.563 -4.052 1.00 0.00 C ATOM 649 OD1 ASN A 106 -3.497 -12.896 -3.204 1.00 0.00 O ATOM 650 ND2 ASN A 106 -1.639 -13.344 -4.381 1.00 0.00 N ATOM 0 H ASN A 106 -2.290 -13.783 -6.650 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.735 -15.079 -6.575 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.371 -15.124 -4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.891 -15.484 -4.998 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -1.115 -12.598 -3.924 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.189 -13.922 -5.091 1.00 0.00 H new