USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 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 Set 1.1: A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 99 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.72) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot -30:sc= -1.22 USER MOD Single : A 81 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-2.1!) USER MOD Single : A 86 CYS SG : rot 12:sc= -0.486 USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.2!) USER MOD Single : A 96 HIS : no HD1:sc= -5.7! C(o=-5.7!,f=-8.9!) USER MOD Single : A 102 TYR OH : rot -76:sc= 1.35 USER MOD Single : A 106 ASN : amide:sc= -2.85 K(o=-2.8,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.999 1.641 -14.387 1.00 0.00 N ATOM 196 CA LYS A 77 -0.564 1.851 -14.229 1.00 0.00 C ATOM 197 C LYS A 77 -0.214 2.154 -12.775 1.00 0.00 C ATOM 198 O LYS A 77 -0.989 2.788 -12.060 1.00 0.00 O ATOM 199 CB LYS A 77 -0.094 2.995 -15.131 1.00 0.00 C ATOM 200 CG LYS A 77 1.235 2.721 -15.815 1.00 0.00 C ATOM 201 CD LYS A 77 1.119 2.824 -17.328 1.00 0.00 C ATOM 202 CE LYS A 77 2.447 3.200 -17.964 1.00 0.00 C ATOM 203 NZ LYS A 77 2.417 3.046 -19.444 1.00 0.00 N ATOM 0 HA LYS A 77 -0.053 0.934 -14.521 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.853 3.183 -15.891 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -0.007 3.904 -14.536 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.981 3.430 -15.458 1.00 0.00 H new ATOM 0 HG3 LYS A 77 1.586 1.725 -15.544 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.777 1.872 -17.733 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.367 3.569 -17.586 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.691 4.232 -17.711 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.238 2.575 -17.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 3.341 3.312 -19.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 2.209 2.056 -19.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.680 3.662 -19.842 1.00 0.00 H new ATOM 217 N PHE A 78 0.958 1.697 -12.345 1.00 0.00 N ATOM 218 CA PHE A 78 1.409 1.922 -10.976 1.00 0.00 C ATOM 219 C PHE A 78 2.800 2.552 -10.956 1.00 0.00 C ATOM 220 O PHE A 78 3.476 2.620 -11.981 1.00 0.00 O ATOM 221 CB PHE A 78 1.409 0.601 -10.194 1.00 0.00 C ATOM 222 CG PHE A 78 2.671 -0.207 -10.345 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.007 -0.778 -11.563 1.00 0.00 C ATOM 224 CD2 PHE A 78 3.522 -0.393 -9.267 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.164 -1.518 -11.702 1.00 0.00 C ATOM 226 CE2 PHE A 78 4.682 -1.133 -9.401 1.00 0.00 C ATOM 227 CZ PHE A 78 5.004 -1.695 -10.620 1.00 0.00 C ATOM 0 H PHE A 78 1.612 1.169 -12.924 1.00 0.00 H new ATOM 0 HA PHE A 78 0.717 2.615 -10.498 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.254 0.818 -9.137 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.563 -0.003 -10.523 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.355 -0.642 -12.414 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.276 0.045 -8.311 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.412 -1.958 -12.656 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.336 -1.271 -8.553 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.911 -2.272 -10.727 1.00 0.00 H new ATOM 237 N TYR A 79 3.221 3.006 -9.780 1.00 0.00 N ATOM 238 CA TYR A 79 4.532 3.622 -9.627 1.00 0.00 C ATOM 239 C TYR A 79 5.463 2.722 -8.824 1.00 0.00 C ATOM 240 O TYR A 79 5.084 2.190 -7.781 1.00 0.00 O ATOM 241 CB TYR A 79 4.410 4.983 -8.938 1.00 0.00 C ATOM 242 CG TYR A 79 5.683 5.801 -8.984 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.829 5.380 -8.316 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.739 6.992 -9.695 1.00 0.00 C ATOM 245 CE1 TYR A 79 7.994 6.124 -8.359 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.901 7.741 -9.743 1.00 0.00 C ATOM 247 CZ TYR A 79 8.023 7.303 -9.074 1.00 0.00 C ATOM 248 OH TYR A 79 9.179 8.047 -9.118 1.00 0.00 O ATOM 0 H TYR A 79 2.673 2.959 -8.921 1.00 0.00 H new ATOM 0 HA TYR A 79 4.953 3.764 -10.622 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.607 5.549 -9.410 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.124 4.830 -7.897 1.00 0.00 H new ATOM 0 HD1 TYR A 79 6.808 4.457 -7.755 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.861 7.339 -10.219 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.876 5.784 -7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.929 8.665 -10.302 1.00 0.00 H new ATOM 0 HH TYR A 79 9.684 7.916 -8.289 1.00 0.00 H new ATOM 258 N ASP A 80 6.686 2.561 -9.316 1.00 0.00 N ATOM 259 CA ASP A 80 7.676 1.731 -8.640 1.00 0.00 C ATOM 260 C ASP A 80 8.742 2.604 -7.982 1.00 0.00 C ATOM 261 O ASP A 80 9.144 3.628 -8.533 1.00 0.00 O ATOM 262 CB ASP A 80 8.315 0.757 -9.635 1.00 0.00 C ATOM 263 CG ASP A 80 9.398 -0.095 -9.001 1.00 0.00 C ATOM 264 OD1 ASP A 80 10.347 0.480 -8.433 1.00 0.00 O ATOM 265 OD2 ASP A 80 9.295 -1.338 -9.077 1.00 0.00 O ATOM 0 H ASP A 80 7.015 2.993 -10.179 1.00 0.00 H new ATOM 0 HA ASP A 80 7.178 1.154 -7.861 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.543 0.108 -10.050 1.00 0.00 H new ATOM 0 HB3 ASP A 80 8.740 1.319 -10.467 1.00 0.00 H new ATOM 270 N HIS A 81 9.187 2.199 -6.795 1.00 0.00 N ATOM 271 CA HIS A 81 10.195 2.957 -6.060 1.00 0.00 C ATOM 272 C HIS A 81 11.607 2.636 -6.546 1.00 0.00 C ATOM 273 O HIS A 81 12.378 3.539 -6.871 1.00 0.00 O ATOM 274 CB HIS A 81 10.081 2.677 -4.560 1.00 0.00 C ATOM 275 CG HIS A 81 10.139 1.221 -4.214 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.039 0.392 -4.263 1.00 0.00 N ATOM 277 CD2 HIS A 81 11.174 0.447 -3.814 1.00 0.00 C ATOM 278 CE1 HIS A 81 9.394 -0.829 -3.908 1.00 0.00 C ATOM 279 NE2 HIS A 81 10.686 -0.823 -3.630 1.00 0.00 N ATOM 0 H HIS A 81 8.867 1.353 -6.323 1.00 0.00 H new ATOM 0 HA HIS A 81 10.010 4.015 -6.244 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.885 3.197 -4.040 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.143 3.092 -4.192 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.194 0.768 -3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 81 8.740 -1.687 -3.854 1.00 0.00 H new ATOM 0 HE2 HIS A 81 11.232 -1.630 -3.328 1.00 0.00 H new ATOM 288 N LEU A 82 11.946 1.349 -6.592 1.00 0.00 N ATOM 289 CA LEU A 82 13.272 0.930 -7.037 1.00 0.00 C ATOM 290 C LEU A 82 13.536 1.368 -8.477 1.00 0.00 C ATOM 291 O LEU A 82 14.683 1.409 -8.919 1.00 0.00 O ATOM 292 CB LEU A 82 13.430 -0.589 -6.912 1.00 0.00 C ATOM 293 CG LEU A 82 12.464 -1.420 -7.760 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.182 -2.617 -8.370 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.280 -1.878 -6.921 1.00 0.00 C ATOM 0 H LEU A 82 11.325 0.584 -6.328 1.00 0.00 H new ATOM 0 HA LEU A 82 14.005 1.414 -6.392 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.450 -0.855 -7.188 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.300 -0.866 -5.866 1.00 0.00 H new ATOM 0 HG LEU A 82 12.091 -0.794 -8.571 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.479 -3.196 -8.969 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.998 -2.268 -9.003 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.583 -3.245 -7.574 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.603 -2.468 -7.539 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.637 -2.487 -6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.751 -1.008 -6.532 1.00 0.00 H new ATOM 307 N LEU A 83 12.471 1.699 -9.202 1.00 0.00 N ATOM 308 CA LEU A 83 12.597 2.139 -10.585 1.00 0.00 C ATOM 309 C LEU A 83 12.479 3.656 -10.685 1.00 0.00 C ATOM 310 O LEU A 83 13.029 4.273 -11.596 1.00 0.00 O ATOM 311 CB LEU A 83 11.525 1.475 -11.452 1.00 0.00 C ATOM 312 CG LEU A 83 11.678 -0.037 -11.627 1.00 0.00 C ATOM 313 CD1 LEU A 83 10.654 -0.566 -12.620 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.089 -0.382 -12.079 1.00 0.00 C ATOM 0 H LEU A 83 11.513 1.670 -8.854 1.00 0.00 H new ATOM 0 HA LEU A 83 13.582 1.844 -10.947 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.548 1.677 -11.013 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.535 1.942 -12.437 1.00 0.00 H new ATOM 0 HG LEU A 83 11.500 -0.514 -10.663 1.00 0.00 H new ATOM 0 HD11 LEU A 83 10.778 -1.643 -12.732 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.649 -0.352 -12.255 1.00 0.00 H new ATOM 0 HD13 LEU A 83 10.800 -0.082 -13.586 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.179 -1.462 -12.198 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.296 0.107 -13.031 1.00 0.00 H new ATOM 0 HD23 LEU A 83 13.805 -0.039 -11.332 1.00 0.00 H new ATOM 326 N ARG A 84 11.754 4.252 -9.742 1.00 0.00 N ATOM 327 CA ARG A 84 11.561 5.697 -9.723 1.00 0.00 C ATOM 328 C ARG A 84 10.757 6.157 -10.938 1.00 0.00 C ATOM 329 O ARG A 84 10.766 7.337 -11.289 1.00 0.00 O ATOM 330 CB ARG A 84 12.915 6.411 -9.688 1.00 0.00 C ATOM 331 CG ARG A 84 13.011 7.486 -8.618 1.00 0.00 C ATOM 332 CD ARG A 84 12.270 8.749 -9.027 1.00 0.00 C ATOM 333 NE ARG A 84 13.025 9.540 -9.995 1.00 0.00 N ATOM 334 CZ ARG A 84 13.984 10.403 -9.664 1.00 0.00 C ATOM 335 NH1 ARG A 84 14.318 10.580 -8.391 1.00 0.00 N ATOM 336 NH2 ARG A 84 14.614 11.088 -10.608 1.00 0.00 N ATOM 0 H ARG A 84 11.291 3.755 -8.981 1.00 0.00 H new ATOM 0 HA ARG A 84 11.000 5.953 -8.824 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.700 5.674 -9.521 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.103 6.862 -10.662 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.598 7.108 -7.683 1.00 0.00 H new ATOM 0 HG3 ARG A 84 14.059 7.722 -8.431 1.00 0.00 H new ATOM 0 HD2 ARG A 84 11.304 8.480 -9.454 1.00 0.00 H new ATOM 0 HD3 ARG A 84 12.070 9.354 -8.143 1.00 0.00 H new ATOM 0 HE ARG A 84 12.805 9.425 -10.984 1.00 0.00 H new ATOM 0 HH11 ARG A 84 13.839 10.054 -7.660 1.00 0.00 H new ATOM 0 HH12 ARG A 84 15.053 11.242 -8.144 1.00 0.00 H new ATOM 0 HH21 ARG A 84 14.364 10.954 -11.588 1.00 0.00 H new ATOM 0 HH22 ARG A 84 15.348 11.749 -10.354 1.00 0.00 H new ATOM 350 N ASP A 85 10.059 5.221 -11.574 1.00 0.00 N ATOM 351 CA ASP A 85 9.249 5.535 -12.745 1.00 0.00 C ATOM 352 C ASP A 85 7.851 4.947 -12.607 1.00 0.00 C ATOM 353 O ASP A 85 7.533 4.304 -11.606 1.00 0.00 O ATOM 354 CB ASP A 85 9.917 4.998 -14.012 1.00 0.00 C ATOM 355 CG ASP A 85 10.818 6.025 -14.671 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.212 6.993 -13.987 1.00 0.00 O ATOM 357 OD2 ASP A 85 11.128 5.861 -15.869 1.00 0.00 O ATOM 0 H ASP A 85 10.038 4.239 -11.298 1.00 0.00 H new ATOM 0 HA ASP A 85 9.165 6.619 -12.820 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.502 4.112 -13.764 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.149 4.685 -14.720 1.00 0.00 H new ATOM 362 N CYS A 86 7.019 5.165 -13.619 1.00 0.00 N ATOM 363 CA CYS A 86 5.656 4.650 -13.610 1.00 0.00 C ATOM 364 C CYS A 86 5.538 3.437 -14.525 1.00 0.00 C ATOM 365 O CYS A 86 5.614 3.556 -15.747 1.00 0.00 O ATOM 366 CB CYS A 86 4.671 5.735 -14.042 1.00 0.00 C ATOM 367 SG CYS A 86 2.922 5.288 -13.800 1.00 0.00 S ATOM 0 H CYS A 86 7.265 5.695 -14.455 1.00 0.00 H new ATOM 0 HA CYS A 86 5.412 4.344 -12.593 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.883 6.647 -13.483 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.835 5.961 -15.096 1.00 0.00 H new ATOM 0 HG CYS A 86 2.845 4.222 -13.060 1.00 0.00 H new ATOM 372 N ILE A 87 5.363 2.267 -13.921 1.00 0.00 N ATOM 373 CA ILE A 87 5.247 1.026 -14.675 1.00 0.00 C ATOM 374 C ILE A 87 3.811 0.514 -14.681 1.00 0.00 C ATOM 375 O ILE A 87 3.001 0.895 -13.836 1.00 0.00 O ATOM 376 CB ILE A 87 6.166 -0.062 -14.088 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.589 0.472 -13.930 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.160 -1.302 -14.967 1.00 0.00 C ATOM 379 CD1 ILE A 87 7.772 1.362 -12.720 1.00 0.00 C ATOM 0 H ILE A 87 5.298 2.153 -12.909 1.00 0.00 H new ATOM 0 HA ILE A 87 5.551 1.244 -15.699 1.00 0.00 H new ATOM 0 HB ILE A 87 5.786 -0.338 -13.104 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.278 -0.370 -13.859 1.00 0.00 H new ATOM 0 HG13 ILE A 87 7.860 1.031 -14.826 1.00 0.00 H new ATOM 0 HG21 ILE A 87 6.815 -2.058 -14.534 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.146 -1.696 -15.033 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.514 -1.043 -15.965 1.00 0.00 H new ATOM 0 HD11 ILE A 87 8.806 1.703 -12.673 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.109 2.223 -12.798 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.533 0.801 -11.816 1.00 0.00 H new ATOM 391 N SER A 88 3.506 -0.358 -15.637 1.00 0.00 N ATOM 392 CA SER A 88 2.171 -0.933 -15.752 1.00 0.00 C ATOM 393 C SER A 88 2.108 -2.278 -15.035 1.00 0.00 C ATOM 394 O SER A 88 3.137 -2.834 -14.653 1.00 0.00 O ATOM 395 CB SER A 88 1.789 -1.105 -17.223 1.00 0.00 C ATOM 396 OG SER A 88 2.544 -0.237 -18.052 1.00 0.00 O ATOM 0 H SER A 88 4.166 -0.682 -16.344 1.00 0.00 H new ATOM 0 HA SER A 88 1.461 -0.251 -15.283 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.955 -2.139 -17.527 1.00 0.00 H new ATOM 0 HB3 SER A 88 0.726 -0.902 -17.352 1.00 0.00 H new ATOM 0 HG SER A 88 2.282 -0.368 -18.987 1.00 0.00 H new ATOM 402 N CYS A 89 0.898 -2.795 -14.852 1.00 0.00 N ATOM 403 CA CYS A 89 0.709 -4.074 -14.176 1.00 0.00 C ATOM 404 C CYS A 89 0.374 -5.180 -15.174 1.00 0.00 C ATOM 405 O CYS A 89 0.665 -6.352 -14.935 1.00 0.00 O ATOM 406 CB CYS A 89 -0.402 -3.961 -13.132 1.00 0.00 C ATOM 407 SG CYS A 89 0.055 -2.991 -11.658 1.00 0.00 S ATOM 0 H CYS A 89 0.034 -2.349 -15.162 1.00 0.00 H new ATOM 0 HA CYS A 89 1.644 -4.333 -13.679 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.277 -3.505 -13.596 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.693 -4.963 -12.818 1.00 0.00 H new ATOM 412 N ALA A 90 -0.239 -4.802 -16.290 1.00 0.00 N ATOM 413 CA ALA A 90 -0.614 -5.763 -17.321 1.00 0.00 C ATOM 414 C ALA A 90 0.605 -6.238 -18.108 1.00 0.00 C ATOM 415 O ALA A 90 0.584 -7.311 -18.711 1.00 0.00 O ATOM 416 CB ALA A 90 -1.646 -5.152 -18.257 1.00 0.00 C ATOM 0 H ALA A 90 -0.487 -3.836 -16.504 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.051 -6.632 -16.830 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.918 -5.879 -19.022 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.533 -4.874 -17.688 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.227 -4.265 -18.732 1.00 0.00 H new ATOM 422 N SER A 91 1.662 -5.431 -18.105 1.00 0.00 N ATOM 423 CA SER A 91 2.885 -5.771 -18.824 1.00 0.00 C ATOM 424 C SER A 91 3.813 -6.632 -17.970 1.00 0.00 C ATOM 425 O SER A 91 4.668 -7.345 -18.495 1.00 0.00 O ATOM 426 CB SER A 91 3.612 -4.498 -19.261 1.00 0.00 C ATOM 427 OG SER A 91 3.296 -4.165 -20.603 1.00 0.00 O ATOM 0 H SER A 91 1.696 -4.538 -17.613 1.00 0.00 H new ATOM 0 HA SER A 91 2.604 -6.348 -19.705 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.335 -3.674 -18.604 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.688 -4.638 -19.161 1.00 0.00 H new ATOM 0 HG SER A 91 3.772 -3.347 -20.858 1.00 0.00 H new ATOM 433 N ILE A 92 3.646 -6.560 -16.652 1.00 0.00 N ATOM 434 CA ILE A 92 4.478 -7.333 -15.736 1.00 0.00 C ATOM 435 C ILE A 92 3.696 -8.478 -15.098 1.00 0.00 C ATOM 436 O ILE A 92 4.057 -8.959 -14.024 1.00 0.00 O ATOM 437 CB ILE A 92 5.061 -6.447 -14.618 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.948 -5.658 -13.927 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.117 -5.507 -15.182 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.441 -4.768 -12.809 1.00 0.00 C ATOM 0 H ILE A 92 2.945 -5.976 -16.196 1.00 0.00 H new ATOM 0 HA ILE A 92 5.293 -7.743 -16.333 1.00 0.00 H new ATOM 0 HB ILE A 92 5.536 -7.090 -13.877 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.434 -5.045 -14.668 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.213 -6.357 -13.527 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.519 -4.888 -14.380 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.922 -6.090 -15.628 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.667 -4.868 -15.942 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.597 -4.240 -12.365 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.929 -5.377 -12.048 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.153 -4.045 -13.207 1.00 0.00 H new ATOM 452 N CYS A 93 2.629 -8.916 -15.761 1.00 0.00 N ATOM 453 CA CYS A 93 1.814 -10.009 -15.243 1.00 0.00 C ATOM 454 C CYS A 93 2.595 -11.316 -15.231 1.00 0.00 C ATOM 455 O CYS A 93 3.001 -11.821 -16.278 1.00 0.00 O ATOM 456 CB CYS A 93 0.532 -10.165 -16.063 1.00 0.00 C ATOM 457 SG CYS A 93 -0.875 -9.204 -15.419 1.00 0.00 S ATOM 0 H CYS A 93 2.311 -8.534 -16.652 1.00 0.00 H new ATOM 0 HA CYS A 93 1.542 -9.764 -14.216 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.729 -9.858 -17.090 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.257 -11.219 -16.092 1.00 0.00 H new ATOM 462 N GLY A 94 2.805 -11.856 -14.035 1.00 0.00 N ATOM 463 CA GLY A 94 3.540 -13.099 -13.897 1.00 0.00 C ATOM 464 C GLY A 94 4.720 -12.969 -12.953 1.00 0.00 C ATOM 465 O GLY A 94 5.028 -13.895 -12.203 1.00 0.00 O ATOM 0 H GLY A 94 2.478 -11.453 -13.157 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.869 -13.876 -13.531 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.895 -13.419 -14.877 1.00 0.00 H new ATOM 469 N GLN A 95 5.377 -11.815 -12.989 1.00 0.00 N ATOM 470 CA GLN A 95 6.528 -11.562 -12.130 1.00 0.00 C ATOM 471 C GLN A 95 6.540 -10.109 -11.659 1.00 0.00 C ATOM 472 O GLN A 95 7.495 -9.372 -11.905 1.00 0.00 O ATOM 473 CB GLN A 95 7.827 -11.885 -12.872 1.00 0.00 C ATOM 474 CG GLN A 95 8.230 -13.348 -12.785 1.00 0.00 C ATOM 475 CD GLN A 95 9.207 -13.619 -11.656 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.588 -12.711 -10.919 1.00 0.00 O ATOM 477 NE2 GLN A 95 9.617 -14.875 -11.518 1.00 0.00 N ATOM 0 H GLN A 95 5.132 -11.039 -13.604 1.00 0.00 H new ATOM 0 HA GLN A 95 6.451 -12.209 -11.256 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.715 -11.609 -13.921 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.630 -11.271 -12.465 1.00 0.00 H new ATOM 0 HG2 GLN A 95 7.338 -13.959 -12.643 1.00 0.00 H new ATOM 0 HG3 GLN A 95 8.679 -13.654 -13.730 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.274 -15.596 -12.153 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.275 -15.118 -10.777 1.00 0.00 H new ATOM 486 N HIS A 96 5.468 -9.706 -10.986 1.00 0.00 N ATOM 487 CA HIS A 96 5.346 -8.342 -10.483 1.00 0.00 C ATOM 488 C HIS A 96 5.182 -8.331 -8.966 1.00 0.00 C ATOM 489 O HIS A 96 4.802 -9.338 -8.368 1.00 0.00 O ATOM 490 CB HIS A 96 4.151 -7.649 -11.136 1.00 0.00 C ATOM 491 CG HIS A 96 2.899 -8.466 -11.098 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.098 -8.667 -12.202 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.314 -9.144 -10.083 1.00 0.00 C ATOM 494 CE1 HIS A 96 1.075 -9.432 -11.866 1.00 0.00 C ATOM 495 NE2 HIS A 96 1.183 -9.735 -10.587 1.00 0.00 N ATOM 0 H HIS A 96 4.670 -10.305 -10.776 1.00 0.00 H new ATOM 0 HA HIS A 96 6.260 -7.804 -10.735 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.972 -6.699 -10.633 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.395 -7.420 -12.173 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.671 -9.208 -9.066 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.284 -9.755 -12.527 1.00 0.00 H new ATOM 0 HE2 HIS A 96 0.531 -10.315 -10.058 1.00 0.00 H new ATOM 504 N PRO A 97 5.460 -7.185 -8.319 1.00 0.00 N ATOM 505 CA PRO A 97 5.334 -7.054 -6.866 1.00 0.00 C ATOM 506 C PRO A 97 3.880 -7.130 -6.407 1.00 0.00 C ATOM 507 O PRO A 97 2.966 -7.220 -7.226 1.00 0.00 O ATOM 508 CB PRO A 97 5.917 -5.667 -6.575 1.00 0.00 C ATOM 509 CG PRO A 97 5.772 -4.916 -7.853 1.00 0.00 C ATOM 510 CD PRO A 97 5.913 -5.931 -8.952 1.00 0.00 C ATOM 0 HA PRO A 97 5.845 -7.859 -6.338 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.380 -5.175 -5.764 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.962 -5.733 -6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.804 -4.418 -7.905 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.534 -4.141 -7.938 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.302 -5.674 -9.817 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.943 -6.006 -9.300 1.00 0.00 H new ATOM 518 N LYS A 98 3.675 -7.097 -5.095 1.00 0.00 N ATOM 519 CA LYS A 98 2.331 -7.166 -4.528 1.00 0.00 C ATOM 520 C LYS A 98 1.452 -6.031 -5.051 1.00 0.00 C ATOM 521 O LYS A 98 0.232 -6.166 -5.130 1.00 0.00 O ATOM 522 CB LYS A 98 2.396 -7.110 -3.001 1.00 0.00 C ATOM 523 CG LYS A 98 3.098 -5.872 -2.465 1.00 0.00 C ATOM 524 CD LYS A 98 2.361 -5.284 -1.272 1.00 0.00 C ATOM 525 CE LYS A 98 1.364 -4.220 -1.702 1.00 0.00 C ATOM 526 NZ LYS A 98 1.975 -2.863 -1.726 1.00 0.00 N ATOM 0 H LYS A 98 4.421 -7.023 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 98 1.887 -8.113 -4.835 1.00 0.00 H new ATOM 0 HB2 LYS A 98 1.382 -7.144 -2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.913 -7.997 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 98 4.117 -6.128 -2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 98 3.170 -5.123 -3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 98 1.839 -6.078 -0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 98 3.080 -4.851 -0.576 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.979 -4.462 -2.693 1.00 0.00 H new ATOM 0 HE3 LYS A 98 0.513 -4.223 -1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 1.262 -2.167 -2.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 2.319 -2.620 -0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 2.771 -2.852 -2.396 1.00 0.00 H new ATOM 540 N GLN A 99 2.080 -4.914 -5.405 1.00 0.00 N ATOM 541 CA GLN A 99 1.354 -3.756 -5.919 1.00 0.00 C ATOM 542 C GLN A 99 0.519 -4.127 -7.141 1.00 0.00 C ATOM 543 O GLN A 99 -0.629 -3.701 -7.274 1.00 0.00 O ATOM 544 CB GLN A 99 2.330 -2.634 -6.276 1.00 0.00 C ATOM 545 CG GLN A 99 1.649 -1.303 -6.554 1.00 0.00 C ATOM 546 CD GLN A 99 2.215 -0.171 -5.717 1.00 0.00 C ATOM 547 OE1 GLN A 99 2.532 0.900 -6.236 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.344 -0.403 -4.417 1.00 0.00 N ATOM 0 H GLN A 99 3.090 -4.786 -5.346 1.00 0.00 H new ATOM 0 HA GLN A 99 0.679 -3.409 -5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 99 3.039 -2.506 -5.458 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.905 -2.929 -7.154 1.00 0.00 H new ATOM 0 HG2 GLN A 99 1.757 -1.058 -7.611 1.00 0.00 H new ATOM 0 HG3 GLN A 99 0.581 -1.397 -6.356 1.00 0.00 H new ATOM 0 HE21 GLN A 99 2.068 -1.306 -4.030 1.00 0.00 H new ATOM 0 HE22 GLN A 99 2.719 0.321 -3.804 1.00 0.00 H new ATOM 557 N CYS A 100 1.102 -4.925 -8.028 1.00 0.00 N ATOM 558 CA CYS A 100 0.413 -5.358 -9.238 1.00 0.00 C ATOM 559 C CYS A 100 -0.235 -6.725 -9.037 1.00 0.00 C ATOM 560 O CYS A 100 -0.463 -7.462 -9.997 1.00 0.00 O ATOM 561 CB CYS A 100 1.393 -5.413 -10.410 1.00 0.00 C ATOM 562 SG CYS A 100 1.836 -3.781 -11.087 1.00 0.00 S ATOM 0 H CYS A 100 2.051 -5.286 -7.932 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.372 -4.635 -9.460 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.302 -5.919 -10.086 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.958 -6.018 -11.205 1.00 0.00 H new ATOM 567 N ALA A 101 -0.529 -7.059 -7.783 1.00 0.00 N ATOM 568 CA ALA A 101 -1.149 -8.337 -7.459 1.00 0.00 C ATOM 569 C ALA A 101 -2.637 -8.337 -7.804 1.00 0.00 C ATOM 570 O ALA A 101 -3.259 -9.395 -7.905 1.00 0.00 O ATOM 571 CB ALA A 101 -0.947 -8.661 -5.986 1.00 0.00 C ATOM 0 H ALA A 101 -0.347 -6.462 -6.976 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.667 -9.107 -8.061 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.415 -9.618 -5.757 1.00 0.00 H new ATOM 0 HB2 ALA A 101 0.120 -8.717 -5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.401 -7.880 -5.376 1.00 0.00 H new ATOM 577 N TYR A 102 -3.204 -7.147 -7.979 1.00 0.00 N ATOM 578 CA TYR A 102 -4.618 -7.014 -8.309 1.00 0.00 C ATOM 579 C TYR A 102 -4.880 -7.317 -9.785 1.00 0.00 C ATOM 580 O TYR A 102 -6.028 -7.307 -10.231 1.00 0.00 O ATOM 581 CB TYR A 102 -5.103 -5.602 -7.979 1.00 0.00 C ATOM 582 CG TYR A 102 -4.394 -4.521 -8.766 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.724 -4.271 -10.092 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.394 -3.754 -8.182 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.077 -3.287 -10.815 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.743 -2.767 -8.898 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.088 -2.537 -10.213 1.00 0.00 C ATOM 588 OH TYR A 102 -2.442 -1.556 -10.929 1.00 0.00 O ATOM 0 H TYR A 102 -2.705 -6.261 -7.898 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.169 -7.740 -7.711 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.174 -5.539 -8.174 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -4.961 -5.417 -6.914 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.499 -4.855 -10.566 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.121 -3.932 -7.152 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.344 -3.106 -11.846 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -1.968 -2.179 -8.430 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.802 -1.969 -11.545 1.00 0.00 H new ATOM 598 N PHE A 103 -3.816 -7.578 -10.543 1.00 0.00 N ATOM 599 CA PHE A 103 -3.950 -7.872 -11.964 1.00 0.00 C ATOM 600 C PHE A 103 -3.797 -9.369 -12.225 1.00 0.00 C ATOM 601 O PHE A 103 -4.761 -10.049 -12.573 1.00 0.00 O ATOM 602 CB PHE A 103 -2.908 -7.089 -12.762 1.00 0.00 C ATOM 603 CG PHE A 103 -3.364 -6.711 -14.140 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.934 -7.652 -14.982 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.224 -5.410 -14.592 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.357 -7.301 -16.250 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.644 -5.052 -15.859 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.211 -5.999 -16.690 1.00 0.00 C ATOM 0 H PHE A 103 -2.857 -7.591 -10.196 1.00 0.00 H new ATOM 0 HA PHE A 103 -4.946 -7.569 -12.286 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.648 -6.184 -12.214 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -1.999 -7.686 -12.840 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.049 -8.671 -14.644 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.781 -4.666 -13.947 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.801 -8.043 -16.896 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.529 -4.033 -16.199 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.539 -5.723 -17.681 1.00 0.00 H new ATOM 618 N CYS A 104 -2.581 -9.876 -12.044 1.00 0.00 N ATOM 619 CA CYS A 104 -2.303 -11.293 -12.252 1.00 0.00 C ATOM 620 C CYS A 104 -1.470 -11.850 -11.101 1.00 0.00 C ATOM 621 O CYS A 104 -0.243 -11.910 -11.185 1.00 0.00 O ATOM 622 CB CYS A 104 -1.568 -11.516 -13.576 1.00 0.00 C ATOM 623 SG CYS A 104 -2.271 -10.618 -14.996 1.00 0.00 S ATOM 0 H CYS A 104 -1.772 -9.326 -11.754 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.257 -11.819 -12.288 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.527 -11.217 -13.453 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.569 -12.582 -13.801 1.00 0.00 H new ATOM 628 N GLU A 105 -2.140 -12.252 -10.026 1.00 0.00 N ATOM 629 CA GLU A 105 -1.453 -12.797 -8.860 1.00 0.00 C ATOM 630 C GLU A 105 -2.287 -13.880 -8.185 1.00 0.00 C ATOM 631 O GLU A 105 -3.333 -14.283 -8.692 1.00 0.00 O ATOM 632 CB GLU A 105 -1.141 -11.681 -7.860 1.00 0.00 C ATOM 633 CG GLU A 105 0.346 -11.491 -7.602 1.00 0.00 C ATOM 634 CD GLU A 105 0.660 -11.257 -6.137 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.140 -11.690 -5.281 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.707 -10.642 -5.846 1.00 0.00 O ATOM 0 H GLU A 105 -3.155 -12.211 -9.938 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.520 -13.247 -9.200 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.559 -10.745 -8.231 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.640 -11.901 -6.916 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.886 -12.372 -7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.707 -10.645 -8.187 1.00 0.00 H new ATOM 643 N ASN A 106 -1.814 -14.346 -7.035 1.00 0.00 N ATOM 644 CA ASN A 106 -2.509 -15.381 -6.281 1.00 0.00 C ATOM 645 C ASN A 106 -3.824 -14.853 -5.714 1.00 0.00 C ATOM 646 O ASN A 106 -3.926 -14.569 -4.520 1.00 0.00 O ATOM 647 CB ASN A 106 -1.619 -15.892 -5.145 1.00 0.00 C ATOM 648 CG ASN A 106 -1.140 -14.772 -4.240 1.00 0.00 C ATOM 649 OD1 ASN A 106 -1.785 -14.446 -3.243 1.00 0.00 O ATOM 650 ND2 ASN A 106 -0.003 -14.177 -4.584 1.00 0.00 N ATOM 0 H ASN A 106 -0.949 -14.022 -6.604 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.733 -16.204 -6.960 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -2.172 -16.622 -4.554 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -0.757 -16.409 -5.566 1.00 0.00 H new ATOM 0 HD21 ASN A 106 0.368 -13.418 -4.013 1.00 0.00 H new ATOM 0 HD22 ASN A 106 0.499 -14.480 -5.419 1.00 0.00 H new