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+ -106:sc= -1.16 (180deg=-3.12!) USER MOD Set 1.2: A 88 SER OG : rot 180:sc= -1.06 USER MOD Single : A 79 TYR OH : rot 119:sc= 1.02 USER MOD Single : A 81 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-1.9) USER MOD Single : A 86 CYS SG : rot -18:sc= 0.792 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc=-0.00103 X(o=-0.001,f=-0.21) USER MOD Single : A 96 HIS : no HE2:sc= -5.97! C(o=-6!,f=-8.4!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.064) USER MOD Single : A 102 TYR OH : rot -101:sc= 1.36 USER MOD Single : A 106 ASN :FLIP amide:sc= -0.727 F(o=-1.6,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.711 0.370 -13.142 1.00 0.00 N ATOM 196 CA LYS A 77 -0.420 1.047 -13.176 1.00 0.00 C ATOM 197 C LYS A 77 0.073 1.349 -11.765 1.00 0.00 C ATOM 198 O LYS A 77 -0.687 1.271 -10.800 1.00 0.00 O ATOM 199 CB LYS A 77 -0.524 2.344 -13.982 1.00 0.00 C ATOM 200 CG LYS A 77 -0.112 2.191 -15.436 1.00 0.00 C ATOM 201 CD LYS A 77 0.729 3.368 -15.905 1.00 0.00 C ATOM 202 CE LYS A 77 1.251 3.154 -17.317 1.00 0.00 C ATOM 203 NZ LYS A 77 2.354 2.154 -17.355 1.00 0.00 N ATOM 0 HA LYS A 77 0.299 0.384 -13.658 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.551 2.706 -13.940 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.102 3.104 -13.514 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.453 1.267 -15.560 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.002 2.107 -16.060 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.132 4.279 -15.871 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.568 3.511 -15.224 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.436 2.820 -17.959 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.606 4.102 -17.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 3.260 2.642 -17.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 2.383 1.635 -16.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 2.190 1.485 -18.134 1.00 0.00 H new ATOM 217 N PHE A 78 1.352 1.698 -11.653 1.00 0.00 N ATOM 218 CA PHE A 78 1.947 2.015 -10.360 1.00 0.00 C ATOM 219 C PHE A 78 3.267 2.760 -10.538 1.00 0.00 C ATOM 220 O PHE A 78 3.781 2.875 -11.650 1.00 0.00 O ATOM 221 CB PHE A 78 2.170 0.736 -9.548 1.00 0.00 C ATOM 222 CG PHE A 78 3.256 -0.148 -10.094 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.584 0.085 -9.774 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.947 -1.214 -10.923 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.584 -0.729 -10.272 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.943 -2.031 -11.424 1.00 0.00 C ATOM 227 CZ PHE A 78 5.263 -1.789 -11.098 1.00 0.00 C ATOM 0 H PHE A 78 1.995 1.768 -12.442 1.00 0.00 H new ATOM 0 HA PHE A 78 1.257 2.662 -9.818 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.417 1.007 -8.521 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.238 0.172 -9.513 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.841 0.912 -9.128 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.916 -1.409 -11.181 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.615 -0.537 -10.016 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.689 -2.858 -12.070 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.043 -2.427 -11.488 1.00 0.00 H new ATOM 237 N TYR A 79 3.809 3.261 -9.434 1.00 0.00 N ATOM 238 CA TYR A 79 5.071 3.991 -9.467 1.00 0.00 C ATOM 239 C TYR A 79 6.150 3.246 -8.694 1.00 0.00 C ATOM 240 O TYR A 79 5.923 2.790 -7.573 1.00 0.00 O ATOM 241 CB TYR A 79 4.892 5.396 -8.889 1.00 0.00 C ATOM 242 CG TYR A 79 6.080 6.303 -9.126 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.300 6.058 -8.506 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.983 7.401 -9.972 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.388 6.882 -8.721 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.067 8.230 -10.192 1.00 0.00 C ATOM 247 CZ TYR A 79 8.266 7.966 -9.564 1.00 0.00 C ATOM 248 OH TYR A 79 9.348 8.788 -9.782 1.00 0.00 O ATOM 0 H TYR A 79 3.395 3.175 -8.506 1.00 0.00 H new ATOM 0 HA TYR A 79 5.384 4.073 -10.508 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.004 5.851 -9.329 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.712 5.319 -7.817 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.399 5.209 -7.845 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.045 7.610 -10.466 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.329 6.678 -8.231 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.975 9.080 -10.852 1.00 0.00 H new ATOM 0 HH TYR A 79 9.579 8.779 -10.734 1.00 0.00 H new ATOM 258 N ASP A 80 7.327 3.127 -9.298 1.00 0.00 N ATOM 259 CA ASP A 80 8.445 2.437 -8.662 1.00 0.00 C ATOM 260 C ASP A 80 9.529 3.429 -8.250 1.00 0.00 C ATOM 261 O ASP A 80 9.947 4.272 -9.045 1.00 0.00 O ATOM 262 CB ASP A 80 9.022 1.380 -9.607 1.00 0.00 C ATOM 263 CG ASP A 80 10.062 0.507 -8.932 1.00 0.00 C ATOM 264 OD1 ASP A 80 10.241 0.638 -7.704 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.698 -0.307 -9.635 1.00 0.00 O ATOM 0 H ASP A 80 7.532 3.498 -10.226 1.00 0.00 H new ATOM 0 HA ASP A 80 8.076 1.941 -7.764 1.00 0.00 H new ATOM 0 HB2 ASP A 80 8.214 0.753 -9.983 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.470 1.873 -10.469 1.00 0.00 H new ATOM 270 N HIS A 81 9.971 3.330 -7.000 1.00 0.00 N ATOM 271 CA HIS A 81 10.997 4.227 -6.475 1.00 0.00 C ATOM 272 C HIS A 81 12.375 3.901 -7.047 1.00 0.00 C ATOM 273 O HIS A 81 13.082 4.789 -7.523 1.00 0.00 O ATOM 274 CB HIS A 81 11.035 4.155 -4.947 1.00 0.00 C ATOM 275 CG HIS A 81 11.363 2.795 -4.417 1.00 0.00 C ATOM 276 ND1 HIS A 81 10.433 1.781 -4.314 1.00 0.00 N ATOM 277 CD2 HIS A 81 12.529 2.279 -3.958 1.00 0.00 C ATOM 278 CE1 HIS A 81 11.012 0.704 -3.815 1.00 0.00 C ATOM 279 NE2 HIS A 81 12.283 0.979 -3.591 1.00 0.00 N ATOM 0 H HIS A 81 9.635 2.637 -6.331 1.00 0.00 H new ATOM 0 HA HIS A 81 10.737 5.240 -6.781 1.00 0.00 H new ATOM 0 HB2 HIS A 81 11.773 4.867 -4.577 1.00 0.00 H new ATOM 0 HB3 HIS A 81 10.067 4.465 -4.553 1.00 0.00 H new ATOM 0 HD2 HIS A 81 13.476 2.795 -3.893 1.00 0.00 H new ATOM 0 HE1 HIS A 81 10.527 -0.242 -3.623 1.00 0.00 H new ATOM 0 HE2 HIS A 81 12.971 0.331 -3.207 1.00 0.00 H new ATOM 288 N LEU A 82 12.756 2.628 -6.993 1.00 0.00 N ATOM 289 CA LEU A 82 14.055 2.201 -7.505 1.00 0.00 C ATOM 290 C LEU A 82 14.214 2.564 -8.980 1.00 0.00 C ATOM 291 O LEU A 82 15.332 2.660 -9.486 1.00 0.00 O ATOM 292 CB LEU A 82 14.239 0.695 -7.312 1.00 0.00 C ATOM 293 CG LEU A 82 13.163 -0.180 -7.964 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.793 -1.183 -8.919 1.00 0.00 C ATOM 295 CD2 LEU A 82 12.341 -0.895 -6.902 1.00 0.00 C ATOM 0 H LEU A 82 12.187 1.877 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 82 14.824 2.727 -6.940 1.00 0.00 H new ATOM 0 HB2 LEU A 82 15.211 0.409 -7.714 1.00 0.00 H new ATOM 0 HB3 LEU A 82 14.261 0.481 -6.243 1.00 0.00 H new ATOM 0 HG LEU A 82 12.497 0.465 -8.537 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.012 -1.795 -9.371 1.00 0.00 H new ATOM 0 HD12 LEU A 82 14.335 -0.650 -9.700 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.483 -1.824 -8.370 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.582 -1.512 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.994 -1.527 -6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.857 -0.159 -6.260 1.00 0.00 H new ATOM 307 N LEU A 83 13.092 2.766 -9.665 1.00 0.00 N ATOM 308 CA LEU A 83 13.115 3.120 -11.079 1.00 0.00 C ATOM 309 C LEU A 83 12.797 4.599 -11.278 1.00 0.00 C ATOM 310 O LEU A 83 13.191 5.199 -12.277 1.00 0.00 O ATOM 311 CB LEU A 83 12.113 2.266 -11.859 1.00 0.00 C ATOM 312 CG LEU A 83 12.472 0.782 -11.971 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.480 0.061 -12.870 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.889 0.614 -12.498 1.00 0.00 C ATOM 0 H LEU A 83 12.157 2.691 -9.264 1.00 0.00 H new ATOM 0 HA LEU A 83 14.119 2.928 -11.456 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.137 2.353 -11.382 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.014 2.677 -12.864 1.00 0.00 H new ATOM 0 HG LEU A 83 12.421 0.339 -10.976 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.750 -0.993 -12.938 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.477 0.152 -12.452 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.500 0.506 -13.865 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.127 -0.447 -12.571 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.967 1.072 -13.484 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.590 1.097 -11.817 1.00 0.00 H new ATOM 326 N ARG A 84 12.078 5.181 -10.322 1.00 0.00 N ATOM 327 CA ARG A 84 11.703 6.589 -10.394 1.00 0.00 C ATOM 328 C ARG A 84 10.724 6.836 -11.541 1.00 0.00 C ATOM 329 O ARG A 84 10.509 7.977 -11.949 1.00 0.00 O ATOM 330 CB ARG A 84 12.948 7.465 -10.567 1.00 0.00 C ATOM 331 CG ARG A 84 13.117 8.503 -9.468 1.00 0.00 C ATOM 332 CD ARG A 84 14.573 8.645 -9.051 1.00 0.00 C ATOM 333 NE ARG A 84 14.975 10.045 -8.934 1.00 0.00 N ATOM 334 CZ ARG A 84 16.055 10.452 -8.272 1.00 0.00 C ATOM 335 NH1 ARG A 84 16.844 9.573 -7.666 1.00 0.00 N ATOM 336 NH2 ARG A 84 16.349 11.745 -8.215 1.00 0.00 N ATOM 0 H ARG A 84 11.743 4.698 -9.488 1.00 0.00 H new ATOM 0 HA ARG A 84 11.210 6.855 -9.459 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.831 6.827 -10.592 1.00 0.00 H new ATOM 0 HB3 ARG A 84 12.894 7.973 -11.530 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.742 9.466 -9.815 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.516 8.220 -8.604 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.727 8.143 -8.096 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.210 8.145 -9.781 1.00 0.00 H new ATOM 0 HE ARG A 84 14.394 10.751 -9.386 1.00 0.00 H new ATOM 0 HH11 ARG A 84 16.624 8.578 -7.706 1.00 0.00 H new ATOM 0 HH12 ARG A 84 17.670 9.893 -7.160 1.00 0.00 H new ATOM 0 HH21 ARG A 84 15.747 12.426 -8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 84 17.177 12.058 -7.708 1.00 0.00 H new ATOM 350 N ASP A 85 10.132 5.761 -12.057 1.00 0.00 N ATOM 351 CA ASP A 85 9.176 5.867 -13.154 1.00 0.00 C ATOM 352 C ASP A 85 7.848 5.219 -12.777 1.00 0.00 C ATOM 353 O ASP A 85 7.711 4.641 -11.699 1.00 0.00 O ATOM 354 CB ASP A 85 9.739 5.203 -14.414 1.00 0.00 C ATOM 355 CG ASP A 85 9.932 6.190 -15.550 1.00 0.00 C ATOM 356 OD1 ASP A 85 10.515 7.267 -15.307 1.00 0.00 O ATOM 357 OD2 ASP A 85 9.499 5.885 -16.681 1.00 0.00 O ATOM 0 H ASP A 85 10.298 4.808 -11.733 1.00 0.00 H new ATOM 0 HA ASP A 85 9.003 6.924 -13.354 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.694 4.733 -14.178 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.064 4.410 -14.736 1.00 0.00 H new ATOM 362 N CYS A 86 6.877 5.312 -13.677 1.00 0.00 N ATOM 363 CA CYS A 86 5.562 4.729 -13.444 1.00 0.00 C ATOM 364 C CYS A 86 5.402 3.443 -14.246 1.00 0.00 C ATOM 365 O CYS A 86 4.988 3.467 -15.405 1.00 0.00 O ATOM 366 CB CYS A 86 4.464 5.724 -13.813 1.00 0.00 C ATOM 367 SG CYS A 86 2.908 5.490 -12.895 1.00 0.00 S ATOM 0 H CYS A 86 6.976 5.786 -14.575 1.00 0.00 H new ATOM 0 HA CYS A 86 5.472 4.492 -12.384 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.830 6.735 -13.634 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.259 5.643 -14.881 1.00 0.00 H new ATOM 0 HG CYS A 86 2.888 4.300 -12.372 1.00 0.00 H new ATOM 372 N ILE A 87 5.744 2.323 -13.621 1.00 0.00 N ATOM 373 CA ILE A 87 5.651 1.022 -14.269 1.00 0.00 C ATOM 374 C ILE A 87 4.223 0.485 -14.227 1.00 0.00 C ATOM 375 O ILE A 87 3.451 0.816 -13.328 1.00 0.00 O ATOM 376 CB ILE A 87 6.605 0.004 -13.610 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.048 0.510 -13.671 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.496 -1.353 -14.286 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.364 1.571 -12.642 1.00 0.00 C ATOM 0 H ILE A 87 6.090 2.291 -12.662 1.00 0.00 H new ATOM 0 HA ILE A 87 5.944 1.159 -15.310 1.00 0.00 H new ATOM 0 HB ILE A 87 6.315 -0.108 -12.565 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.725 -0.332 -13.531 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.241 0.912 -14.666 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.177 -2.055 -13.805 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.474 -1.722 -14.199 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.758 -1.257 -15.340 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.404 1.881 -12.746 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.712 2.431 -12.794 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.204 1.167 -11.642 1.00 0.00 H new ATOM 391 N SER A 88 3.879 -0.344 -15.209 1.00 0.00 N ATOM 392 CA SER A 88 2.544 -0.926 -15.289 1.00 0.00 C ATOM 393 C SER A 88 2.532 -2.349 -14.740 1.00 0.00 C ATOM 394 O SER A 88 3.583 -2.945 -14.507 1.00 0.00 O ATOM 395 CB SER A 88 2.050 -0.922 -16.737 1.00 0.00 C ATOM 396 OG SER A 88 0.684 -0.551 -16.810 1.00 0.00 O ATOM 0 H SER A 88 4.507 -0.628 -15.961 1.00 0.00 H new ATOM 0 HA SER A 88 1.875 -0.318 -14.680 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.650 -0.229 -17.327 1.00 0.00 H new ATOM 0 HB3 SER A 88 2.185 -1.912 -17.173 1.00 0.00 H new ATOM 0 HG SER A 88 0.394 -0.555 -17.746 1.00 0.00 H new ATOM 402 N CYS A 89 1.333 -2.887 -14.539 1.00 0.00 N ATOM 403 CA CYS A 89 1.177 -4.241 -14.019 1.00 0.00 C ATOM 404 C CYS A 89 1.019 -5.245 -15.157 1.00 0.00 C ATOM 405 O CYS A 89 1.532 -6.362 -15.090 1.00 0.00 O ATOM 406 CB CYS A 89 -0.037 -4.316 -13.094 1.00 0.00 C ATOM 407 SG CYS A 89 0.115 -3.326 -11.571 1.00 0.00 S ATOM 0 H CYS A 89 0.454 -2.405 -14.729 1.00 0.00 H new ATOM 0 HA CYS A 89 2.075 -4.492 -13.455 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.918 -3.983 -13.643 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.206 -5.357 -12.821 1.00 0.00 H new ATOM 412 N ALA A 90 0.299 -4.841 -16.199 1.00 0.00 N ATOM 413 CA ALA A 90 0.064 -5.704 -17.351 1.00 0.00 C ATOM 414 C ALA A 90 1.375 -6.171 -17.974 1.00 0.00 C ATOM 415 O ALA A 90 1.537 -7.348 -18.294 1.00 0.00 O ATOM 416 CB ALA A 90 -0.785 -4.981 -18.387 1.00 0.00 C ATOM 0 H ALA A 90 -0.133 -3.919 -16.269 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.473 -6.586 -17.004 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -0.953 -5.637 -19.242 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.743 -4.708 -17.946 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.268 -4.080 -18.717 1.00 0.00 H new ATOM 422 N SER A 91 2.306 -5.240 -18.147 1.00 0.00 N ATOM 423 CA SER A 91 3.603 -5.555 -18.736 1.00 0.00 C ATOM 424 C SER A 91 4.388 -6.536 -17.867 1.00 0.00 C ATOM 425 O SER A 91 5.353 -7.148 -18.328 1.00 0.00 O ATOM 426 CB SER A 91 4.416 -4.275 -18.937 1.00 0.00 C ATOM 427 OG SER A 91 4.253 -3.768 -20.250 1.00 0.00 O ATOM 0 H SER A 91 2.187 -4.261 -17.888 1.00 0.00 H new ATOM 0 HA SER A 91 3.423 -6.027 -19.702 1.00 0.00 H new ATOM 0 HB2 SER A 91 4.102 -3.524 -18.212 1.00 0.00 H new ATOM 0 HB3 SER A 91 5.471 -4.477 -18.750 1.00 0.00 H new ATOM 0 HG SER A 91 4.781 -2.949 -20.352 1.00 0.00 H new ATOM 433 N ILE A 92 3.979 -6.681 -16.609 1.00 0.00 N ATOM 434 CA ILE A 92 4.660 -7.587 -15.690 1.00 0.00 C ATOM 435 C ILE A 92 3.715 -8.653 -15.143 1.00 0.00 C ATOM 436 O ILE A 92 3.951 -9.205 -14.067 1.00 0.00 O ATOM 437 CB ILE A 92 5.283 -6.821 -14.507 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.252 -5.880 -13.880 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.509 -6.044 -14.964 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.775 -5.124 -12.679 1.00 0.00 C ATOM 0 H ILE A 92 3.184 -6.186 -16.205 1.00 0.00 H new ATOM 0 HA ILE A 92 5.449 -8.072 -16.264 1.00 0.00 H new ATOM 0 HB ILE A 92 5.596 -7.542 -13.752 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.920 -5.165 -14.633 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.378 -6.459 -13.582 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.937 -5.509 -14.117 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.249 -6.736 -15.367 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.221 -5.330 -15.736 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.991 -4.477 -12.287 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.081 -5.832 -11.908 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.631 -4.518 -12.975 1.00 0.00 H new ATOM 452 N CYS A 93 2.648 -8.947 -15.882 1.00 0.00 N ATOM 453 CA CYS A 93 1.685 -9.956 -15.451 1.00 0.00 C ATOM 454 C CYS A 93 2.335 -11.332 -15.369 1.00 0.00 C ATOM 455 O CYS A 93 2.843 -11.852 -16.362 1.00 0.00 O ATOM 456 CB CYS A 93 0.480 -9.999 -16.394 1.00 0.00 C ATOM 457 SG CYS A 93 -0.892 -8.914 -15.885 1.00 0.00 S ATOM 0 H CYS A 93 2.430 -8.505 -16.775 1.00 0.00 H new ATOM 0 HA CYS A 93 1.338 -9.678 -14.456 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.804 -9.714 -17.395 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.116 -11.024 -16.456 1.00 0.00 H new ATOM 462 N GLY A 94 2.316 -11.914 -14.174 1.00 0.00 N ATOM 463 CA GLY A 94 2.907 -13.223 -13.975 1.00 0.00 C ATOM 464 C GLY A 94 4.022 -13.203 -12.948 1.00 0.00 C ATOM 465 O GLY A 94 4.129 -14.109 -12.120 1.00 0.00 O ATOM 0 H GLY A 94 1.901 -11.501 -13.339 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.135 -13.923 -13.655 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.297 -13.591 -14.924 1.00 0.00 H new ATOM 469 N GLN A 95 4.851 -12.166 -13.001 1.00 0.00 N ATOM 470 CA GLN A 95 5.964 -12.027 -12.067 1.00 0.00 C ATOM 471 C GLN A 95 6.088 -10.584 -11.588 1.00 0.00 C ATOM 472 O GLN A 95 7.099 -9.923 -11.824 1.00 0.00 O ATOM 473 CB GLN A 95 7.270 -12.477 -12.727 1.00 0.00 C ATOM 474 CG GLN A 95 7.323 -13.969 -13.015 1.00 0.00 C ATOM 475 CD GLN A 95 8.283 -14.312 -14.136 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.222 -13.734 -15.221 1.00 0.00 O ATOM 477 NE2 GLN A 95 9.179 -15.258 -13.879 1.00 0.00 N ATOM 0 H GLN A 95 4.774 -11.409 -13.680 1.00 0.00 H new ATOM 0 HA GLN A 95 5.768 -12.662 -11.203 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.403 -11.930 -13.660 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.105 -12.210 -12.080 1.00 0.00 H new ATOM 0 HG2 GLN A 95 7.622 -14.499 -12.111 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.325 -14.321 -13.276 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.194 -15.711 -12.965 1.00 0.00 H new ATOM 0 HE22 GLN A 95 9.852 -15.531 -14.595 1.00 0.00 H new ATOM 486 N HIS A 96 5.046 -10.101 -10.917 1.00 0.00 N ATOM 487 CA HIS A 96 5.029 -8.735 -10.405 1.00 0.00 C ATOM 488 C HIS A 96 4.717 -8.717 -8.912 1.00 0.00 C ATOM 489 O HIS A 96 4.216 -9.698 -8.362 1.00 0.00 O ATOM 490 CB HIS A 96 3.990 -7.906 -11.160 1.00 0.00 C ATOM 491 CG HIS A 96 2.642 -8.556 -11.211 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.901 -8.661 -12.368 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.908 -9.148 -10.240 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.769 -9.291 -12.106 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.748 -9.597 -10.822 1.00 0.00 N ATOM 0 H HIS A 96 4.202 -10.636 -10.715 1.00 0.00 H new ATOM 0 HA HIS A 96 6.018 -8.302 -10.557 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.898 -6.930 -10.684 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.342 -7.733 -12.177 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.182 -8.308 -13.283 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.183 -9.249 -9.201 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.008 -9.517 -12.822 1.00 0.00 H new ATOM 504 N PRO A 97 5.004 -7.593 -8.232 1.00 0.00 N ATOM 505 CA PRO A 97 4.747 -7.452 -6.795 1.00 0.00 C ATOM 506 C PRO A 97 3.304 -7.793 -6.433 1.00 0.00 C ATOM 507 O PRO A 97 2.487 -8.083 -7.306 1.00 0.00 O ATOM 508 CB PRO A 97 5.033 -5.973 -6.526 1.00 0.00 C ATOM 509 CG PRO A 97 5.984 -5.570 -7.598 1.00 0.00 C ATOM 510 CD PRO A 97 5.602 -6.373 -8.809 1.00 0.00 C ATOM 0 HA PRO A 97 5.359 -8.131 -6.200 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.119 -5.380 -6.564 1.00 0.00 H new ATOM 0 HB3 PRO A 97 5.467 -5.827 -5.537 1.00 0.00 H new ATOM 0 HG2 PRO A 97 5.915 -4.501 -7.800 1.00 0.00 H new ATOM 0 HG3 PRO A 97 7.014 -5.773 -7.303 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.893 -5.837 -9.440 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.469 -6.604 -9.428 1.00 0.00 H new ATOM 518 N LYS A 98 2.999 -7.754 -5.140 1.00 0.00 N ATOM 519 CA LYS A 98 1.655 -8.059 -4.661 1.00 0.00 C ATOM 520 C LYS A 98 0.672 -6.958 -5.052 1.00 0.00 C ATOM 521 O LYS A 98 -0.513 -7.219 -5.267 1.00 0.00 O ATOM 522 CB LYS A 98 1.664 -8.233 -3.142 1.00 0.00 C ATOM 523 CG LYS A 98 0.328 -8.683 -2.573 1.00 0.00 C ATOM 524 CD LYS A 98 -0.003 -7.951 -1.281 1.00 0.00 C ATOM 525 CE LYS A 98 -0.114 -6.453 -1.503 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.892 -5.787 -0.421 1.00 0.00 N ATOM 0 H LYS A 98 3.664 -7.514 -4.405 1.00 0.00 H new ATOM 0 HA LYS A 98 1.332 -8.990 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.428 -8.962 -2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 98 1.947 -7.288 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.459 -8.504 -3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.353 -9.757 -2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.941 -8.330 -0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 98 0.769 -8.154 -0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.884 -6.018 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.592 -6.263 -2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -0.945 -4.766 -0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -1.853 -6.183 -0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -0.422 -5.946 0.493 1.00 0.00 H new ATOM 540 N GLN A 99 1.168 -5.727 -5.137 1.00 0.00 N ATOM 541 CA GLN A 99 0.330 -4.588 -5.497 1.00 0.00 C ATOM 542 C GLN A 99 -0.295 -4.781 -6.876 1.00 0.00 C ATOM 543 O GLN A 99 -1.407 -4.322 -7.133 1.00 0.00 O ATOM 544 CB GLN A 99 1.148 -3.294 -5.469 1.00 0.00 C ATOM 545 CG GLN A 99 2.231 -3.234 -6.534 1.00 0.00 C ATOM 546 CD GLN A 99 3.454 -2.465 -6.075 1.00 0.00 C ATOM 547 OE1 GLN A 99 3.909 -1.540 -6.748 1.00 0.00 O ATOM 548 NE2 GLN A 99 3.995 -2.845 -4.923 1.00 0.00 N ATOM 0 H GLN A 99 2.145 -5.493 -4.962 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.473 -4.517 -4.763 1.00 0.00 H new ATOM 0 HB2 GLN A 99 0.475 -2.446 -5.599 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.610 -3.187 -4.487 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.524 -4.248 -6.807 1.00 0.00 H new ATOM 0 HG3 GLN A 99 1.828 -2.766 -7.432 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.585 -3.617 -4.397 1.00 0.00 H new ATOM 0 HE22 GLN A 99 4.820 -2.365 -4.564 1.00 0.00 H new ATOM 557 N CYS A 100 0.424 -5.469 -7.757 1.00 0.00 N ATOM 558 CA CYS A 100 -0.060 -5.731 -9.110 1.00 0.00 C ATOM 559 C CYS A 100 -0.830 -7.049 -9.171 1.00 0.00 C ATOM 560 O CYS A 100 -0.903 -7.684 -10.224 1.00 0.00 O ATOM 561 CB CYS A 100 1.114 -5.777 -10.091 1.00 0.00 C ATOM 562 SG CYS A 100 1.712 -4.140 -10.620 1.00 0.00 S ATOM 0 H CYS A 100 1.346 -5.857 -7.559 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.734 -4.921 -9.389 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.938 -6.320 -9.628 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.814 -6.344 -10.972 1.00 0.00 H new ATOM 567 N ALA A 101 -1.399 -7.459 -8.041 1.00 0.00 N ATOM 568 CA ALA A 101 -2.154 -8.701 -7.975 1.00 0.00 C ATOM 569 C ALA A 101 -3.555 -8.529 -8.555 1.00 0.00 C ATOM 570 O ALA A 101 -4.133 -9.468 -9.099 1.00 0.00 O ATOM 571 CB ALA A 101 -2.232 -9.195 -6.539 1.00 0.00 C ATOM 0 H ALA A 101 -1.350 -6.948 -7.160 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.632 -9.445 -8.577 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.800 -10.125 -6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -1.225 -9.370 -6.159 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.727 -8.445 -5.922 1.00 0.00 H new ATOM 577 N TYR A 102 -4.094 -7.321 -8.431 1.00 0.00 N ATOM 578 CA TYR A 102 -5.429 -7.022 -8.940 1.00 0.00 C ATOM 579 C TYR A 102 -5.506 -7.224 -10.452 1.00 0.00 C ATOM 580 O TYR A 102 -6.595 -7.338 -11.015 1.00 0.00 O ATOM 581 CB TYR A 102 -5.813 -5.584 -8.591 1.00 0.00 C ATOM 582 CG TYR A 102 -4.837 -4.555 -9.114 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.758 -4.273 -10.472 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.993 -3.868 -8.251 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.865 -3.336 -10.955 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.098 -2.929 -8.727 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.038 -2.667 -10.079 1.00 0.00 C ATOM 588 OH TYR A 102 -2.148 -1.732 -10.556 1.00 0.00 O ATOM 0 H TYR A 102 -3.628 -6.533 -7.983 1.00 0.00 H new ATOM 0 HA TYR A 102 -6.129 -7.711 -8.468 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.803 -5.372 -8.995 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.884 -5.488 -7.508 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.405 -4.795 -11.161 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -4.037 -4.071 -7.191 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -3.815 -3.129 -12.014 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.449 -2.403 -8.043 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.252 -2.126 -10.601 1.00 0.00 H new ATOM 598 N PHE A 103 -4.349 -7.258 -11.109 1.00 0.00 N ATOM 599 CA PHE A 103 -4.299 -7.435 -12.555 1.00 0.00 C ATOM 600 C PHE A 103 -4.226 -8.916 -12.924 1.00 0.00 C ATOM 601 O PHE A 103 -5.182 -9.480 -13.454 1.00 0.00 O ATOM 602 CB PHE A 103 -3.097 -6.686 -13.131 1.00 0.00 C ATOM 603 CG PHE A 103 -3.322 -6.163 -14.519 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.768 -6.999 -15.529 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.090 -4.829 -14.811 1.00 0.00 C ATOM 606 CE1 PHE A 103 -3.975 -6.514 -16.807 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.295 -4.338 -16.086 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.739 -5.182 -17.087 1.00 0.00 C ATOM 0 H PHE A 103 -3.436 -7.165 -10.663 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.214 -7.025 -12.983 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.850 -5.852 -12.474 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.234 -7.352 -13.138 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -3.956 -8.041 -15.316 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.745 -4.165 -14.033 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.321 -7.177 -17.586 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.109 -3.296 -16.301 1.00 0.00 H new ATOM 0 HZ PHE A 103 -3.901 -4.801 -18.085 1.00 0.00 H new ATOM 618 N CYS A 104 -3.088 -9.544 -12.633 1.00 0.00 N ATOM 619 CA CYS A 104 -2.896 -10.961 -12.929 1.00 0.00 C ATOM 620 C CYS A 104 -2.312 -11.688 -11.721 1.00 0.00 C ATOM 621 O CYS A 104 -1.095 -11.746 -11.551 1.00 0.00 O ATOM 622 CB CYS A 104 -1.967 -11.144 -14.132 1.00 0.00 C ATOM 623 SG CYS A 104 -2.445 -10.194 -15.611 1.00 0.00 S ATOM 0 H CYS A 104 -2.286 -9.093 -12.193 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.871 -11.387 -13.166 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.957 -10.855 -13.842 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.934 -12.202 -14.391 1.00 0.00 H new ATOM 628 N GLU A 105 -3.184 -12.238 -10.882 1.00 0.00 N ATOM 629 CA GLU A 105 -2.742 -12.954 -9.691 1.00 0.00 C ATOM 630 C GLU A 105 -3.879 -13.765 -9.079 1.00 0.00 C ATOM 631 O GLU A 105 -4.956 -13.885 -9.661 1.00 0.00 O ATOM 632 CB GLU A 105 -2.188 -11.972 -8.659 1.00 0.00 C ATOM 633 CG GLU A 105 -0.670 -11.965 -8.576 1.00 0.00 C ATOM 634 CD GLU A 105 -0.151 -12.623 -7.313 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.582 -12.218 -6.212 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.686 -13.543 -7.424 1.00 0.00 O ATOM 0 H GLU A 105 -4.196 -12.202 -11.004 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.954 -13.645 -9.989 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -2.534 -10.968 -8.903 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.596 -12.220 -7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.260 -12.481 -9.444 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -0.312 -10.936 -8.618 1.00 0.00 H new ATOM 643 N ASN A 106 -3.621 -14.322 -7.896 1.00 0.00 N ATOM 644 CA ASN A 106 -4.609 -15.133 -7.177 1.00 0.00 C ATOM 645 C ASN A 106 -6.007 -14.527 -7.284 1.00 0.00 C ATOM 646 O ASN A 106 -6.957 -15.200 -7.685 1.00 0.00 O ATOM 647 CB ASN A 106 -4.228 -15.272 -5.695 1.00 0.00 C ATOM 648 CG ASN A 106 -2.729 -15.251 -5.455 1.00 0.00 C ATOM 649 OD1 ASN A 106 -2.183 -14.059 -5.237 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -2.072 -16.293 -5.466 1.00 0.00 N flip ATOM 0 H ASN A 106 -2.729 -14.226 -7.410 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.616 -16.119 -7.641 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.691 -14.462 -5.131 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -4.638 -16.205 -5.308 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -2.535 -17.186 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.066 -16.263 -5.303 1.00 0.00 H new