USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 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 77 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.315) USER MOD Set 1.2: A 88 SER OG : rot 180:sc= 0.0592 USER MOD Single : A 79 TYR OH : rot 108:sc= 0.504 USER MOD Single : A 81 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.3) USER MOD Single : A 86 CYS SG : rot -28:sc= 1.37 USER MOD Single : A 91 SER OG : rot -37:sc= 0.574 USER MOD Single : A 95 GLN : amide:sc= -0.217 K(o=-0.22,f=-2.3!) USER MOD Single : A 96 HIS : no HE2:sc= -7.15! C(o=-7.1!,f=-11!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.043) USER MOD Single : A 102 TYR OH : rot -97:sc= 1.2 USER MOD Single : A 106 ASN :FLIP amide:sc= -1.09 F(o=-2.8,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.912 0.794 -13.781 1.00 0.00 N ATOM 196 CA LYS A 77 -0.507 1.188 -13.743 1.00 0.00 C ATOM 197 C LYS A 77 -0.067 1.494 -12.315 1.00 0.00 C ATOM 198 O LYS A 77 -0.885 1.841 -11.464 1.00 0.00 O ATOM 199 CB LYS A 77 -0.274 2.410 -14.634 1.00 0.00 C ATOM 200 CG LYS A 77 -0.596 2.162 -16.100 1.00 0.00 C ATOM 201 CD LYS A 77 0.536 2.620 -17.007 1.00 0.00 C ATOM 202 CE LYS A 77 0.166 2.472 -18.473 1.00 0.00 C ATOM 203 NZ LYS A 77 1.350 2.144 -19.315 1.00 0.00 N ATOM 0 HA LYS A 77 0.089 0.355 -14.117 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.885 3.236 -14.271 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.767 2.721 -14.546 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.782 1.100 -16.258 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.512 2.689 -16.366 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.776 3.662 -16.794 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.432 2.037 -16.796 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.584 1.688 -18.581 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.287 3.398 -18.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 1.222 2.546 -20.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 2.206 2.545 -18.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.450 1.111 -19.387 1.00 0.00 H new ATOM 217 N PHE A 78 1.231 1.362 -12.059 1.00 0.00 N ATOM 218 CA PHE A 78 1.778 1.624 -10.732 1.00 0.00 C ATOM 219 C PHE A 78 3.122 2.341 -10.826 1.00 0.00 C ATOM 220 O PHE A 78 3.668 2.519 -11.914 1.00 0.00 O ATOM 221 CB PHE A 78 1.925 0.314 -9.949 1.00 0.00 C ATOM 222 CG PHE A 78 3.163 -0.474 -10.293 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.400 -0.893 -11.593 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.088 -0.795 -9.311 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.533 -1.615 -11.907 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.224 -1.519 -9.621 1.00 0.00 C ATOM 227 CZ PHE A 78 5.447 -1.929 -10.921 1.00 0.00 C ATOM 0 H PHE A 78 1.923 1.076 -12.752 1.00 0.00 H new ATOM 0 HA PHE A 78 1.084 2.275 -10.201 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.936 0.540 -8.883 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.049 -0.307 -10.134 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.689 -0.651 -12.369 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.919 -0.476 -8.293 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.705 -1.935 -12.924 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.937 -1.764 -8.847 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.334 -2.494 -11.166 1.00 0.00 H new ATOM 237 N TYR A 79 3.650 2.748 -9.676 1.00 0.00 N ATOM 238 CA TYR A 79 4.930 3.441 -9.627 1.00 0.00 C ATOM 239 C TYR A 79 5.957 2.634 -8.841 1.00 0.00 C ATOM 240 O TYR A 79 5.739 2.300 -7.676 1.00 0.00 O ATOM 241 CB TYR A 79 4.764 4.824 -8.995 1.00 0.00 C ATOM 242 CG TYR A 79 5.937 5.745 -9.242 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.187 5.471 -8.699 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.796 6.885 -10.022 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.263 6.310 -8.924 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.867 7.728 -10.253 1.00 0.00 C ATOM 247 CZ TYR A 79 8.097 7.436 -9.702 1.00 0.00 C ATOM 248 OH TYR A 79 9.165 8.274 -9.930 1.00 0.00 O ATOM 0 H TYR A 79 3.210 2.609 -8.766 1.00 0.00 H new ATOM 0 HA TYR A 79 5.288 3.556 -10.650 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.859 5.288 -9.388 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.623 4.709 -7.920 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.320 4.588 -8.091 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.834 7.117 -10.455 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.227 6.085 -8.493 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.741 8.611 -10.862 1.00 0.00 H new ATOM 0 HH TYR A 79 9.466 8.175 -10.857 1.00 0.00 H new ATOM 258 N ASP A 80 7.079 2.328 -9.483 1.00 0.00 N ATOM 259 CA ASP A 80 8.141 1.562 -8.839 1.00 0.00 C ATOM 260 C ASP A 80 9.248 2.487 -8.340 1.00 0.00 C ATOM 261 O ASP A 80 9.960 3.103 -9.133 1.00 0.00 O ATOM 262 CB ASP A 80 8.713 0.524 -9.807 1.00 0.00 C ATOM 263 CG ASP A 80 9.609 -0.484 -9.114 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.621 -0.510 -7.866 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.298 -1.249 -9.821 1.00 0.00 O ATOM 0 H ASP A 80 7.277 2.598 -10.447 1.00 0.00 H new ATOM 0 HA ASP A 80 7.715 1.042 -7.981 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.893 -0.000 -10.298 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.279 1.033 -10.587 1.00 0.00 H new ATOM 270 N HIS A 81 9.378 2.585 -7.021 1.00 0.00 N ATOM 271 CA HIS A 81 10.389 3.441 -6.408 1.00 0.00 C ATOM 272 C HIS A 81 11.795 3.066 -6.868 1.00 0.00 C ATOM 273 O HIS A 81 12.547 3.916 -7.347 1.00 0.00 O ATOM 274 CB HIS A 81 10.300 3.357 -4.883 1.00 0.00 C ATOM 275 CG HIS A 81 10.226 1.954 -4.363 1.00 0.00 C ATOM 276 ND1 HIS A 81 11.338 1.226 -3.996 1.00 0.00 N ATOM 277 CD2 HIS A 81 9.162 1.144 -4.149 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.962 0.031 -3.580 1.00 0.00 C ATOM 279 NE2 HIS A 81 9.646 -0.045 -3.661 1.00 0.00 N ATOM 0 H HIS A 81 8.794 2.081 -6.354 1.00 0.00 H new ATOM 0 HA HIS A 81 10.192 4.465 -6.726 1.00 0.00 H new ATOM 0 HB2 HIS A 81 11.169 3.851 -4.449 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.420 3.907 -4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 81 8.125 1.388 -4.329 1.00 0.00 H new ATOM 0 HE1 HIS A 81 11.619 -0.752 -3.232 1.00 0.00 H new ATOM 0 HE2 HIS A 81 9.081 -0.854 -3.403 1.00 0.00 H new ATOM 288 N LEU A 82 12.150 1.793 -6.717 1.00 0.00 N ATOM 289 CA LEU A 82 13.471 1.309 -7.115 1.00 0.00 C ATOM 290 C LEU A 82 13.824 1.766 -8.529 1.00 0.00 C ATOM 291 O LEU A 82 14.997 1.919 -8.867 1.00 0.00 O ATOM 292 CB LEU A 82 13.524 -0.218 -7.030 1.00 0.00 C ATOM 293 CG LEU A 82 12.694 -0.956 -8.085 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.592 -1.509 -9.181 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.884 -2.072 -7.443 1.00 0.00 C ATOM 0 H LEU A 82 11.541 1.076 -6.322 1.00 0.00 H new ATOM 0 HA LEU A 82 14.204 1.731 -6.428 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.563 -0.536 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.181 -0.524 -6.041 1.00 0.00 H new ATOM 0 HG LEU A 82 12.001 -0.245 -8.536 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.984 -2.030 -9.921 1.00 0.00 H new ATOM 0 HD12 LEU A 82 14.126 -0.689 -9.662 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.310 -2.205 -8.747 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.301 -2.585 -8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.558 -2.782 -6.964 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.211 -1.650 -6.696 1.00 0.00 H new ATOM 307 N LEU A 83 12.801 1.983 -9.346 1.00 0.00 N ATOM 308 CA LEU A 83 13.002 2.424 -10.721 1.00 0.00 C ATOM 309 C LEU A 83 12.867 3.939 -10.830 1.00 0.00 C ATOM 310 O LEU A 83 13.407 4.556 -11.749 1.00 0.00 O ATOM 311 CB LEU A 83 11.991 1.745 -11.646 1.00 0.00 C ATOM 312 CG LEU A 83 12.221 0.248 -11.877 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.328 -0.261 -12.999 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.685 -0.028 -12.191 1.00 0.00 C ATOM 0 H LEU A 83 11.824 1.861 -9.081 1.00 0.00 H new ATOM 0 HA LEU A 83 14.011 2.143 -11.024 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.993 1.883 -11.231 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.008 2.252 -12.611 1.00 0.00 H new ATOM 0 HG LEU A 83 11.962 -0.284 -10.962 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.504 -1.326 -13.150 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.283 -0.100 -12.734 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.556 0.278 -13.918 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.827 -1.097 -12.352 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.973 0.516 -13.091 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.304 0.299 -11.356 1.00 0.00 H new ATOM 326 N ARG A 84 12.137 4.533 -9.889 1.00 0.00 N ATOM 327 CA ARG A 84 11.924 5.975 -9.881 1.00 0.00 C ATOM 328 C ARG A 84 11.067 6.406 -11.069 1.00 0.00 C ATOM 329 O ARG A 84 11.020 7.586 -11.416 1.00 0.00 O ATOM 330 CB ARG A 84 13.265 6.716 -9.903 1.00 0.00 C ATOM 331 CG ARG A 84 13.501 7.579 -8.674 1.00 0.00 C ATOM 332 CD ARG A 84 13.997 8.966 -9.053 1.00 0.00 C ATOM 333 NE ARG A 84 14.924 9.507 -8.061 1.00 0.00 N ATOM 334 CZ ARG A 84 16.139 9.011 -7.835 1.00 0.00 C ATOM 335 NH1 ARG A 84 16.576 7.964 -8.525 1.00 0.00 N ATOM 336 NH2 ARG A 84 16.918 9.563 -6.915 1.00 0.00 N ATOM 0 H ARG A 84 11.683 4.036 -9.122 1.00 0.00 H new ATOM 0 HA ARG A 84 11.395 6.232 -8.963 1.00 0.00 H new ATOM 0 HB2 ARG A 84 14.072 5.988 -9.986 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.309 7.344 -10.792 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.575 7.665 -8.106 1.00 0.00 H new ATOM 0 HG3 ARG A 84 14.230 7.096 -8.024 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.491 8.922 -10.024 1.00 0.00 H new ATOM 0 HD3 ARG A 84 13.146 9.639 -9.159 1.00 0.00 H new ATOM 0 HE ARG A 84 14.623 10.311 -7.510 1.00 0.00 H new ATOM 0 HH11 ARG A 84 15.980 7.535 -9.233 1.00 0.00 H new ATOM 0 HH12 ARG A 84 17.508 7.589 -8.347 1.00 0.00 H new ATOM 0 HH21 ARG A 84 16.586 10.367 -6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 84 17.849 9.184 -6.741 1.00 0.00 H new ATOM 350 N ASP A 85 10.387 5.443 -11.687 1.00 0.00 N ATOM 351 CA ASP A 85 9.530 5.724 -12.830 1.00 0.00 C ATOM 352 C ASP A 85 8.161 5.084 -12.642 1.00 0.00 C ATOM 353 O ASP A 85 7.924 4.381 -11.659 1.00 0.00 O ATOM 354 CB ASP A 85 10.173 5.204 -14.117 1.00 0.00 C ATOM 355 CG ASP A 85 11.084 6.229 -14.763 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.892 6.846 -14.036 1.00 0.00 O ATOM 357 OD2 ASP A 85 10.991 6.415 -15.994 1.00 0.00 O ATOM 0 H ASP A 85 10.415 4.461 -11.413 1.00 0.00 H new ATOM 0 HA ASP A 85 9.405 6.804 -12.906 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.744 4.302 -13.896 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.391 4.921 -14.822 1.00 0.00 H new ATOM 362 N CYS A 86 7.264 5.324 -13.590 1.00 0.00 N ATOM 363 CA CYS A 86 5.922 4.760 -13.527 1.00 0.00 C ATOM 364 C CYS A 86 5.792 3.589 -14.493 1.00 0.00 C ATOM 365 O CYS A 86 5.941 3.748 -15.704 1.00 0.00 O ATOM 366 CB CYS A 86 4.873 5.824 -13.851 1.00 0.00 C ATOM 367 SG CYS A 86 5.195 7.451 -13.095 1.00 0.00 S ATOM 0 H CYS A 86 7.441 5.904 -14.410 1.00 0.00 H new ATOM 0 HA CYS A 86 5.751 4.401 -12.512 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.817 5.944 -14.933 1.00 0.00 H new ATOM 0 HB3 CYS A 86 3.898 5.469 -13.519 1.00 0.00 H new ATOM 0 HG CYS A 86 5.864 7.292 -11.992 1.00 0.00 H new ATOM 372 N ILE A 87 5.525 2.409 -13.945 1.00 0.00 N ATOM 373 CA ILE A 87 5.388 1.204 -14.753 1.00 0.00 C ATOM 374 C ILE A 87 3.959 0.670 -14.717 1.00 0.00 C ATOM 375 O ILE A 87 3.187 0.994 -13.815 1.00 0.00 O ATOM 376 CB ILE A 87 6.353 0.107 -14.267 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.762 0.675 -14.115 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.357 -1.068 -15.229 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.102 1.065 -12.697 1.00 0.00 C ATOM 0 H ILE A 87 5.399 2.262 -12.944 1.00 0.00 H new ATOM 0 HA ILE A 87 5.636 1.474 -15.779 1.00 0.00 H new ATOM 0 HB ILE A 87 6.011 -0.249 -13.295 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.483 -0.064 -14.463 1.00 0.00 H new ATOM 0 HG13 ILE A 87 7.865 1.549 -14.759 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.045 -1.832 -14.867 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.353 -1.487 -15.296 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.676 -0.730 -16.215 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.117 1.461 -12.662 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.403 1.827 -12.352 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.031 0.189 -12.052 1.00 0.00 H new ATOM 391 N SER A 88 3.613 -0.148 -15.707 1.00 0.00 N ATOM 392 CA SER A 88 2.277 -0.726 -15.791 1.00 0.00 C ATOM 393 C SER A 88 2.239 -2.109 -15.149 1.00 0.00 C ATOM 394 O SER A 88 3.280 -2.729 -14.930 1.00 0.00 O ATOM 395 CB SER A 88 1.830 -0.817 -17.251 1.00 0.00 C ATOM 396 OG SER A 88 2.943 -0.919 -18.121 1.00 0.00 O ATOM 0 H SER A 88 4.240 -0.425 -16.462 1.00 0.00 H new ATOM 0 HA SER A 88 1.593 -0.075 -15.247 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.182 -1.683 -17.382 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.242 0.064 -17.510 1.00 0.00 H new ATOM 0 HG SER A 88 2.630 -0.977 -19.048 1.00 0.00 H new ATOM 402 N CYS A 89 1.034 -2.587 -14.852 1.00 0.00 N ATOM 403 CA CYS A 89 0.862 -3.898 -14.237 1.00 0.00 C ATOM 404 C CYS A 89 0.627 -4.968 -15.298 1.00 0.00 C ATOM 405 O CYS A 89 1.231 -6.041 -15.258 1.00 0.00 O ATOM 406 CB CYS A 89 -0.311 -3.879 -13.254 1.00 0.00 C ATOM 407 SG CYS A 89 0.024 -2.987 -11.701 1.00 0.00 S ATOM 0 H CYS A 89 0.163 -2.086 -15.027 1.00 0.00 H new ATOM 0 HA CYS A 89 1.777 -4.137 -13.695 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.172 -3.422 -13.743 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.587 -4.906 -13.017 1.00 0.00 H new ATOM 412 N ALA A 90 -0.256 -4.670 -16.245 1.00 0.00 N ATOM 413 CA ALA A 90 -0.573 -5.605 -17.319 1.00 0.00 C ATOM 414 C ALA A 90 0.681 -6.019 -18.082 1.00 0.00 C ATOM 415 O ALA A 90 0.727 -7.093 -18.681 1.00 0.00 O ATOM 416 CB ALA A 90 -1.588 -4.988 -18.270 1.00 0.00 C ATOM 0 H ALA A 90 -0.765 -3.788 -16.291 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.003 -6.500 -16.870 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.816 -5.695 -19.067 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.501 -4.750 -17.724 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.175 -4.076 -18.701 1.00 0.00 H new ATOM 422 N SER A 91 1.695 -5.160 -18.060 1.00 0.00 N ATOM 423 CA SER A 91 2.946 -5.438 -18.754 1.00 0.00 C ATOM 424 C SER A 91 3.926 -6.200 -17.861 1.00 0.00 C ATOM 425 O SER A 91 5.072 -6.431 -18.246 1.00 0.00 O ATOM 426 CB SER A 91 3.587 -4.132 -19.229 1.00 0.00 C ATOM 427 OG SER A 91 4.698 -4.385 -20.071 1.00 0.00 O ATOM 0 H SER A 91 1.674 -4.266 -17.569 1.00 0.00 H new ATOM 0 HA SER A 91 2.715 -6.065 -19.615 1.00 0.00 H new ATOM 0 HB2 SER A 91 2.849 -3.535 -19.765 1.00 0.00 H new ATOM 0 HB3 SER A 91 3.906 -3.546 -18.367 1.00 0.00 H new ATOM 0 HG SER A 91 5.185 -5.169 -19.743 1.00 0.00 H new ATOM 433 N ILE A 92 3.476 -6.592 -16.669 1.00 0.00 N ATOM 434 CA ILE A 92 4.329 -7.325 -15.742 1.00 0.00 C ATOM 435 C ILE A 92 3.591 -8.500 -15.107 1.00 0.00 C ATOM 436 O ILE A 92 3.981 -8.983 -14.043 1.00 0.00 O ATOM 437 CB ILE A 92 4.866 -6.412 -14.622 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.725 -5.607 -13.998 1.00 0.00 C ATOM 439 CG2 ILE A 92 5.943 -5.484 -15.163 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.173 -4.691 -12.879 1.00 0.00 C ATOM 0 H ILE A 92 2.532 -6.414 -16.327 1.00 0.00 H new ATOM 0 HA ILE A 92 5.165 -7.702 -16.330 1.00 0.00 H new ATOM 0 HB ILE A 92 5.310 -7.037 -13.847 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.245 -5.011 -14.774 1.00 0.00 H new ATOM 0 HG13 ILE A 92 2.973 -6.296 -13.614 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.311 -4.846 -14.359 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.766 -6.076 -15.563 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.524 -4.864 -15.955 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.312 -4.152 -12.484 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.627 -5.283 -12.084 1.00 0.00 H new ATOM 0 HD13 ILE A 92 4.903 -3.978 -13.263 1.00 0.00 H new ATOM 452 N CYS A 93 2.529 -8.965 -15.761 1.00 0.00 N ATOM 453 CA CYS A 93 1.757 -10.090 -15.243 1.00 0.00 C ATOM 454 C CYS A 93 2.636 -11.330 -15.112 1.00 0.00 C ATOM 455 O CYS A 93 3.152 -11.847 -16.103 1.00 0.00 O ATOM 456 CB CYS A 93 0.555 -10.381 -16.144 1.00 0.00 C ATOM 457 SG CYS A 93 -0.959 -9.488 -15.658 1.00 0.00 S ATOM 0 H CYS A 93 2.186 -8.584 -16.643 1.00 0.00 H new ATOM 0 HA CYS A 93 1.388 -9.822 -14.253 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.809 -10.116 -17.170 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.354 -11.452 -16.132 1.00 0.00 H new ATOM 462 N GLY A 94 2.811 -11.793 -13.879 1.00 0.00 N ATOM 463 CA GLY A 94 3.635 -12.959 -13.629 1.00 0.00 C ATOM 464 C GLY A 94 4.845 -12.629 -12.776 1.00 0.00 C ATOM 465 O GLY A 94 5.244 -13.415 -11.918 1.00 0.00 O ATOM 0 H GLY A 94 2.394 -11.379 -13.045 1.00 0.00 H new ATOM 0 HA2 GLY A 94 3.039 -13.724 -13.132 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.965 -13.380 -14.579 1.00 0.00 H new ATOM 469 N GLN A 95 5.428 -11.456 -13.015 1.00 0.00 N ATOM 470 CA GLN A 95 6.597 -11.011 -12.265 1.00 0.00 C ATOM 471 C GLN A 95 6.414 -9.573 -11.788 1.00 0.00 C ATOM 472 O GLN A 95 7.166 -8.678 -12.176 1.00 0.00 O ATOM 473 CB GLN A 95 7.859 -11.118 -13.127 1.00 0.00 C ATOM 474 CG GLN A 95 7.996 -12.447 -13.851 1.00 0.00 C ATOM 475 CD GLN A 95 8.486 -12.286 -15.277 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.853 -11.189 -15.698 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.495 -13.381 -16.028 1.00 0.00 N ATOM 0 H GLN A 95 5.108 -10.796 -13.724 1.00 0.00 H new ATOM 0 HA GLN A 95 6.708 -11.657 -11.394 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.855 -10.313 -13.862 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.734 -10.968 -12.494 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.688 -13.086 -13.303 1.00 0.00 H new ATOM 0 HG3 GLN A 95 7.031 -12.954 -13.857 1.00 0.00 H new ATOM 0 HE21 GLN A 95 8.182 -14.270 -15.638 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.815 -13.333 -16.995 1.00 0.00 H new ATOM 486 N HIS A 96 5.406 -9.357 -10.950 1.00 0.00 N ATOM 487 CA HIS A 96 5.118 -8.026 -10.426 1.00 0.00 C ATOM 488 C HIS A 96 4.917 -8.060 -8.913 1.00 0.00 C ATOM 489 O HIS A 96 4.626 -9.110 -8.342 1.00 0.00 O ATOM 490 CB HIS A 96 3.869 -7.460 -11.098 1.00 0.00 C ATOM 491 CG HIS A 96 2.677 -8.355 -10.979 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.190 -9.097 -12.031 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.876 -8.631 -9.922 1.00 0.00 C ATOM 494 CE1 HIS A 96 1.140 -9.790 -11.629 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.929 -9.526 -10.355 1.00 0.00 N ATOM 0 H HIS A 96 4.774 -10.086 -10.619 1.00 0.00 H new ATOM 0 HA HIS A 96 5.973 -7.385 -10.644 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.634 -6.492 -10.656 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.080 -7.285 -12.153 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.579 -9.110 -12.974 1.00 0.00 H new ATOM 0 HD2 HIS A 96 1.965 -8.224 -8.926 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.554 -10.460 -12.241 1.00 0.00 H new ATOM 504 N PRO A 97 5.064 -6.903 -8.244 1.00 0.00 N ATOM 505 CA PRO A 97 4.891 -6.806 -6.791 1.00 0.00 C ATOM 506 C PRO A 97 3.430 -6.948 -6.375 1.00 0.00 C ATOM 507 O PRO A 97 2.531 -6.931 -7.215 1.00 0.00 O ATOM 508 CB PRO A 97 5.408 -5.405 -6.463 1.00 0.00 C ATOM 509 CG PRO A 97 5.218 -4.625 -7.718 1.00 0.00 C ATOM 510 CD PRO A 97 5.406 -5.600 -8.849 1.00 0.00 C ATOM 0 HA PRO A 97 5.417 -7.601 -6.262 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.854 -4.963 -5.635 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.457 -5.430 -6.168 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.225 -4.176 -7.751 1.00 0.00 H new ATOM 0 HG3 PRO A 97 5.938 -3.810 -7.783 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.756 -5.366 -9.692 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.430 -5.588 -9.223 1.00 0.00 H new ATOM 518 N LYS A 98 3.200 -7.089 -5.073 1.00 0.00 N ATOM 519 CA LYS A 98 1.848 -7.237 -4.540 1.00 0.00 C ATOM 520 C LYS A 98 0.914 -6.153 -5.076 1.00 0.00 C ATOM 521 O LYS A 98 -0.296 -6.355 -5.171 1.00 0.00 O ATOM 522 CB LYS A 98 1.876 -7.188 -3.012 1.00 0.00 C ATOM 523 CG LYS A 98 0.562 -7.594 -2.366 1.00 0.00 C ATOM 524 CD LYS A 98 0.237 -6.720 -1.165 1.00 0.00 C ATOM 525 CE LYS A 98 -0.109 -5.301 -1.588 1.00 0.00 C ATOM 526 NZ LYS A 98 -1.127 -4.687 -0.691 1.00 0.00 N ATOM 0 H LYS A 98 3.934 -7.104 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 98 1.466 -8.205 -4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.667 -7.845 -2.650 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.131 -6.177 -2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.242 -7.521 -3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.616 -8.637 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.599 -7.151 -0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.089 -6.701 -0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.794 -4.691 -1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.484 -5.308 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -1.336 -3.720 -1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -1.998 -5.255 -0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -0.759 -4.656 0.281 1.00 0.00 H new ATOM 540 N GLN A 99 1.483 -5.001 -5.422 1.00 0.00 N ATOM 541 CA GLN A 99 0.697 -3.886 -5.942 1.00 0.00 C ATOM 542 C GLN A 99 -0.070 -4.292 -7.198 1.00 0.00 C ATOM 543 O GLN A 99 -1.230 -3.918 -7.376 1.00 0.00 O ATOM 544 CB GLN A 99 1.605 -2.695 -6.250 1.00 0.00 C ATOM 545 CG GLN A 99 0.912 -1.351 -6.100 1.00 0.00 C ATOM 546 CD GLN A 99 1.008 -0.800 -4.692 1.00 0.00 C ATOM 547 OE1 GLN A 99 -0.003 -0.478 -4.068 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.229 -0.689 -4.181 1.00 0.00 N ATOM 0 H GLN A 99 2.484 -4.816 -5.352 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.024 -3.599 -5.177 1.00 0.00 H new ATOM 0 HB2 GLN A 99 2.469 -2.726 -5.586 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.982 -2.789 -7.268 1.00 0.00 H new ATOM 0 HG2 GLN A 99 1.355 -0.638 -6.796 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -0.138 -1.455 -6.375 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.040 -0.968 -4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 99 2.355 -0.325 -3.237 1.00 0.00 H new ATOM 557 N CYS A 100 0.582 -5.060 -8.064 1.00 0.00 N ATOM 558 CA CYS A 100 -0.039 -5.519 -9.303 1.00 0.00 C ATOM 559 C CYS A 100 -0.667 -6.900 -9.118 1.00 0.00 C ATOM 560 O CYS A 100 -0.823 -7.653 -10.079 1.00 0.00 O ATOM 561 CB CYS A 100 0.997 -5.569 -10.427 1.00 0.00 C ATOM 562 SG CYS A 100 1.642 -3.940 -10.928 1.00 0.00 S ATOM 0 H CYS A 100 1.542 -5.379 -7.931 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.825 -4.812 -9.570 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.831 -6.194 -10.109 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.550 -6.052 -11.296 1.00 0.00 H new ATOM 567 N ALA A 101 -1.022 -7.228 -7.879 1.00 0.00 N ATOM 568 CA ALA A 101 -1.629 -8.517 -7.573 1.00 0.00 C ATOM 569 C ALA A 101 -3.098 -8.559 -7.988 1.00 0.00 C ATOM 570 O ALA A 101 -3.690 -9.634 -8.097 1.00 0.00 O ATOM 571 CB ALA A 101 -1.491 -8.824 -6.089 1.00 0.00 C ATOM 0 H ALA A 101 -0.899 -6.618 -7.071 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.101 -9.279 -8.146 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.948 -9.790 -5.873 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.435 -8.855 -5.820 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.991 -8.048 -5.509 1.00 0.00 H new ATOM 577 N TYR A 102 -3.683 -7.387 -8.217 1.00 0.00 N ATOM 578 CA TYR A 102 -5.082 -7.296 -8.618 1.00 0.00 C ATOM 579 C TYR A 102 -5.259 -7.594 -10.107 1.00 0.00 C ATOM 580 O TYR A 102 -6.379 -7.583 -10.618 1.00 0.00 O ATOM 581 CB TYR A 102 -5.629 -5.904 -8.302 1.00 0.00 C ATOM 582 CG TYR A 102 -4.881 -4.790 -8.999 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.084 -4.529 -10.349 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.972 -3.999 -8.308 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.401 -3.511 -10.990 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.285 -2.981 -8.941 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.503 -2.740 -10.282 1.00 0.00 C ATOM 588 OH TYR A 102 -2.822 -1.726 -10.915 1.00 0.00 O ATOM 0 H TYR A 102 -3.210 -6.488 -8.132 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.639 -8.044 -8.054 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.680 -5.861 -8.590 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.586 -5.741 -7.225 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.786 -5.131 -10.907 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.799 -4.183 -7.258 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.570 -3.321 -12.040 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.581 -2.377 -8.389 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.935 -2.045 -11.184 1.00 0.00 H new ATOM 598 N PHE A 103 -4.154 -7.854 -10.803 1.00 0.00 N ATOM 599 CA PHE A 103 -4.205 -8.145 -12.231 1.00 0.00 C ATOM 600 C PHE A 103 -3.999 -9.634 -12.489 1.00 0.00 C ATOM 601 O PHE A 103 -4.923 -10.336 -12.903 1.00 0.00 O ATOM 602 CB PHE A 103 -3.140 -7.332 -12.970 1.00 0.00 C ATOM 603 CG PHE A 103 -3.531 -6.960 -14.370 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.962 -7.925 -15.266 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.470 -5.642 -14.788 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.325 -7.582 -16.555 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.832 -5.290 -16.075 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.259 -6.262 -16.960 1.00 0.00 C ATOM 0 H PHE A 103 -3.216 -7.869 -10.402 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.191 -7.866 -12.603 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.933 -6.423 -12.406 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.214 -7.906 -13.001 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.015 -8.957 -14.954 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.136 -4.879 -14.100 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.659 -8.344 -17.244 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.781 -4.258 -16.388 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.541 -5.991 -17.967 1.00 0.00 H new ATOM 618 N CYS A 104 -2.784 -10.111 -12.237 1.00 0.00 N ATOM 619 CA CYS A 104 -2.457 -11.519 -12.435 1.00 0.00 C ATOM 620 C CYS A 104 -1.726 -12.075 -11.217 1.00 0.00 C ATOM 621 O CYS A 104 -0.496 -12.096 -11.178 1.00 0.00 O ATOM 622 CB CYS A 104 -1.586 -11.700 -13.680 1.00 0.00 C ATOM 623 SG CYS A 104 -2.271 -10.970 -15.202 1.00 0.00 S ATOM 0 H CYS A 104 -2.009 -9.543 -11.895 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.390 -12.065 -12.571 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.608 -11.258 -13.490 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.428 -12.766 -13.844 1.00 0.00 H new ATOM 628 N GLU A 105 -2.485 -12.522 -10.222 1.00 0.00 N ATOM 629 CA GLU A 105 -1.895 -13.072 -9.008 1.00 0.00 C ATOM 630 C GLU A 105 -2.804 -14.126 -8.382 1.00 0.00 C ATOM 631 O GLU A 105 -3.816 -14.516 -8.963 1.00 0.00 O ATOM 632 CB GLU A 105 -1.614 -11.954 -8.002 1.00 0.00 C ATOM 633 CG GLU A 105 -0.140 -11.803 -7.660 1.00 0.00 C ATOM 634 CD GLU A 105 0.160 -12.121 -6.208 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.320 -11.377 -5.327 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.875 -13.112 -5.953 1.00 0.00 O ATOM 0 H GLU A 105 -3.505 -12.514 -10.232 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.955 -13.553 -9.278 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.984 -11.011 -8.406 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.173 -12.150 -7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.447 -12.462 -8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.176 -10.783 -7.877 1.00 0.00 H new ATOM 643 N ASN A 106 -2.428 -14.583 -7.191 1.00 0.00 N ATOM 644 CA ASN A 106 -3.197 -15.596 -6.475 1.00 0.00 C ATOM 645 C ASN A 106 -4.640 -15.149 -6.263 1.00 0.00 C ATOM 646 O ASN A 106 -5.579 -15.896 -6.541 1.00 0.00 O ATOM 647 CB ASN A 106 -2.540 -15.895 -5.126 1.00 0.00 C ATOM 648 CG ASN A 106 -2.247 -14.636 -4.333 1.00 0.00 C ATOM 649 OD1 ASN A 106 -1.060 -14.074 -4.530 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -3.080 -14.172 -3.552 1.00 0.00 N flip ATOM 0 H ASN A 106 -1.592 -14.266 -6.700 1.00 0.00 H new ATOM 0 HA ASN A 106 -3.209 -16.502 -7.081 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -3.193 -16.544 -4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.611 -16.442 -5.291 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -3.980 -14.636 -3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -2.869 -13.324 -3.026 1.00 0.00 H new