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 Set 1.1: A 88 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 91 SER OG : rot 180:sc= -0.833 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 149:sc= -1.69 USER MOD Single : A 81 HIS : no HD1:sc= -1.19 X(o=-1.2,f=-1.5) USER MOD Single : A 86 CYS SG : rot 49:sc= -0.0472 USER MOD Single : A 95 GLN : amide:sc= -0.0834 K(o=-0.083,f=-1.9!) USER MOD Single : A 96 HIS : no HD1:sc= -6.17 K(o=-6.2,f=-8.4!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN :FLIP amide:sc= -0.89! C(o=-3.2!,f=-0.89!) USER MOD Single : A 102 TYR OH : rot -80:sc= 0.491 USER MOD Single : A 106 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -2.010 0.804 -13.274 1.00 0.00 N ATOM 196 CA LYS A 77 -0.555 0.885 -13.252 1.00 0.00 C ATOM 197 C LYS A 77 -0.054 1.336 -11.883 1.00 0.00 C ATOM 198 O LYS A 77 -0.846 1.667 -11.001 1.00 0.00 O ATOM 199 CB LYS A 77 -0.062 1.850 -14.333 1.00 0.00 C ATOM 200 CG LYS A 77 0.133 1.192 -15.690 1.00 0.00 C ATOM 201 CD LYS A 77 -1.045 1.456 -16.615 1.00 0.00 C ATOM 202 CE LYS A 77 -0.766 0.964 -18.026 1.00 0.00 C ATOM 203 NZ LYS A 77 -1.979 1.027 -18.889 1.00 0.00 N ATOM 0 HA LYS A 77 -0.157 -0.110 -13.453 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.777 2.667 -14.433 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.882 2.290 -14.013 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.048 1.567 -16.149 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.260 0.117 -15.559 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.934 0.960 -16.225 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.260 2.524 -16.637 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.026 1.566 -18.470 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.402 -0.063 -17.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -1.745 0.683 -19.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -2.727 0.432 -18.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.312 2.010 -18.948 1.00 0.00 H new ATOM 217 N PHE A 78 1.265 1.343 -11.710 1.00 0.00 N ATOM 218 CA PHE A 78 1.868 1.751 -10.446 1.00 0.00 C ATOM 219 C PHE A 78 3.180 2.496 -10.679 1.00 0.00 C ATOM 220 O PHE A 78 3.731 2.477 -11.781 1.00 0.00 O ATOM 221 CB PHE A 78 2.113 0.528 -9.555 1.00 0.00 C ATOM 222 CG PHE A 78 3.292 -0.304 -9.979 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.154 -1.284 -10.949 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.539 -0.103 -9.408 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.237 -2.048 -11.340 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.626 -0.864 -9.795 1.00 0.00 C ATOM 227 CZ PHE A 78 5.475 -1.838 -10.763 1.00 0.00 C ATOM 0 H PHE A 78 1.936 1.071 -12.429 1.00 0.00 H new ATOM 0 HA PHE A 78 1.174 2.426 -9.945 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.266 0.862 -8.529 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.220 -0.096 -9.557 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.189 -1.453 -11.404 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.663 0.658 -8.651 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.116 -2.809 -12.097 1.00 0.00 H new ATOM 0 HE2 PHE A 78 6.592 -0.697 -9.341 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.322 -2.434 -11.068 1.00 0.00 H new ATOM 237 N TYR A 79 3.680 3.143 -9.631 1.00 0.00 N ATOM 238 CA TYR A 79 4.932 3.886 -9.715 1.00 0.00 C ATOM 239 C TYR A 79 5.973 3.286 -8.775 1.00 0.00 C ATOM 240 O TYR A 79 5.726 3.129 -7.580 1.00 0.00 O ATOM 241 CB TYR A 79 4.707 5.360 -9.372 1.00 0.00 C ATOM 242 CG TYR A 79 5.966 6.197 -9.437 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.959 6.071 -8.472 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.161 7.113 -10.463 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.110 6.835 -8.529 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.308 7.880 -10.526 1.00 0.00 C ATOM 247 CZ TYR A 79 8.279 7.737 -9.558 1.00 0.00 C ATOM 248 OH TYR A 79 9.423 8.502 -9.616 1.00 0.00 O ATOM 0 H TYR A 79 3.237 3.168 -8.713 1.00 0.00 H new ATOM 0 HA TYR A 79 5.300 3.817 -10.739 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.969 5.775 -10.058 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.285 5.431 -8.369 1.00 0.00 H new ATOM 0 HD1 TYR A 79 6.829 5.365 -7.665 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.403 7.227 -11.224 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.872 6.726 -7.772 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.443 8.588 -11.330 1.00 0.00 H new ATOM 0 HH TYR A 79 9.641 8.694 -10.552 1.00 0.00 H new ATOM 258 N ASP A 80 7.136 2.952 -9.322 1.00 0.00 N ATOM 259 CA ASP A 80 8.211 2.371 -8.526 1.00 0.00 C ATOM 260 C ASP A 80 9.190 3.450 -8.069 1.00 0.00 C ATOM 261 O ASP A 80 9.708 4.216 -8.881 1.00 0.00 O ATOM 262 CB ASP A 80 8.942 1.293 -9.329 1.00 0.00 C ATOM 263 CG ASP A 80 9.970 0.551 -8.500 1.00 0.00 C ATOM 264 OD1 ASP A 80 10.136 0.894 -7.310 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.611 -0.376 -9.040 1.00 0.00 O ATOM 0 H ASP A 80 7.359 3.073 -10.310 1.00 0.00 H new ATOM 0 HA ASP A 80 7.773 1.911 -7.640 1.00 0.00 H new ATOM 0 HB2 ASP A 80 8.215 0.582 -9.723 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.434 1.753 -10.186 1.00 0.00 H new ATOM 270 N HIS A 81 9.429 3.509 -6.762 1.00 0.00 N ATOM 271 CA HIS A 81 10.334 4.501 -6.190 1.00 0.00 C ATOM 272 C HIS A 81 11.791 4.197 -6.532 1.00 0.00 C ATOM 273 O HIS A 81 12.526 5.077 -6.977 1.00 0.00 O ATOM 274 CB HIS A 81 10.157 4.570 -4.672 1.00 0.00 C ATOM 275 CG HIS A 81 10.509 3.297 -3.967 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.635 2.236 -3.846 1.00 0.00 N ATOM 277 CD2 HIS A 81 11.647 2.916 -3.340 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.221 1.260 -3.176 1.00 0.00 C ATOM 279 NE2 HIS A 81 11.442 1.646 -2.858 1.00 0.00 N ATOM 0 H HIS A 81 9.008 2.880 -6.078 1.00 0.00 H new ATOM 0 HA HIS A 81 10.081 5.467 -6.626 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.777 5.376 -4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.122 4.825 -4.447 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.549 3.502 -3.238 1.00 0.00 H new ATOM 0 HE1 HIS A 81 9.776 0.307 -2.930 1.00 0.00 H new ATOM 0 HE2 HIS A 81 12.123 1.092 -2.339 1.00 0.00 H new ATOM 288 N LEU A 82 12.204 2.951 -6.317 1.00 0.00 N ATOM 289 CA LEU A 82 13.577 2.546 -6.604 1.00 0.00 C ATOM 290 C LEU A 82 13.927 2.782 -8.071 1.00 0.00 C ATOM 291 O LEU A 82 15.102 2.867 -8.431 1.00 0.00 O ATOM 292 CB LEU A 82 13.789 1.074 -6.242 1.00 0.00 C ATOM 293 CG LEU A 82 12.933 0.080 -7.031 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.812 -0.880 -7.820 1.00 0.00 C ATOM 295 CD2 LEU A 82 12.009 -0.688 -6.098 1.00 0.00 C ATOM 0 H LEU A 82 11.611 2.208 -5.947 1.00 0.00 H new ATOM 0 HA LEU A 82 14.240 3.159 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.839 0.826 -6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.582 0.944 -5.180 1.00 0.00 H new ATOM 0 HG LEU A 82 12.321 0.642 -7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.183 -1.578 -8.373 1.00 0.00 H new ATOM 0 HD12 LEU A 82 14.431 -0.316 -8.518 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.452 -1.434 -7.134 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.409 -1.390 -6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.604 -1.236 -5.367 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.352 0.011 -5.580 1.00 0.00 H new ATOM 307 N LEU A 83 12.905 2.890 -8.914 1.00 0.00 N ATOM 308 CA LEU A 83 13.112 3.121 -10.340 1.00 0.00 C ATOM 309 C LEU A 83 12.792 4.566 -10.709 1.00 0.00 C ATOM 310 O LEU A 83 13.304 5.092 -11.697 1.00 0.00 O ATOM 311 CB LEU A 83 12.242 2.170 -11.162 1.00 0.00 C ATOM 312 CG LEU A 83 12.639 0.694 -11.084 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.787 -0.137 -12.031 1.00 0.00 C ATOM 314 CD2 LEU A 83 14.117 0.522 -11.401 1.00 0.00 C ATOM 0 H LEU A 83 11.926 2.821 -8.635 1.00 0.00 H new ATOM 0 HA LEU A 83 14.161 2.931 -10.565 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.209 2.270 -10.830 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.274 2.484 -12.205 1.00 0.00 H new ATOM 0 HG LEU A 83 12.464 0.342 -10.067 1.00 0.00 H new ATOM 0 HD11 LEU A 83 12.083 -1.184 -11.963 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.737 -0.038 -11.757 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.930 0.215 -13.053 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.382 -0.534 -11.341 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.319 0.890 -12.407 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.711 1.087 -10.683 1.00 0.00 H new ATOM 326 N ARG A 84 11.938 5.201 -9.910 1.00 0.00 N ATOM 327 CA ARG A 84 11.545 6.584 -10.153 1.00 0.00 C ATOM 328 C ARG A 84 10.757 6.711 -11.455 1.00 0.00 C ATOM 329 O ARG A 84 10.597 7.809 -11.988 1.00 0.00 O ATOM 330 CB ARG A 84 12.778 7.489 -10.202 1.00 0.00 C ATOM 331 CG ARG A 84 12.546 8.865 -9.599 1.00 0.00 C ATOM 332 CD ARG A 84 12.436 9.934 -10.674 1.00 0.00 C ATOM 333 NE ARG A 84 13.649 10.024 -11.482 1.00 0.00 N ATOM 334 CZ ARG A 84 13.700 10.598 -12.682 1.00 0.00 C ATOM 335 NH1 ARG A 84 12.608 11.132 -13.217 1.00 0.00 N ATOM 336 NH2 ARG A 84 14.844 10.637 -13.350 1.00 0.00 N ATOM 0 H ARG A 84 11.505 4.778 -9.089 1.00 0.00 H new ATOM 0 HA ARG A 84 10.904 6.898 -9.330 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.597 7.002 -9.672 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.093 7.604 -11.239 1.00 0.00 H new ATOM 0 HG2 ARG A 84 11.634 8.853 -9.002 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.366 9.110 -8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 84 11.586 9.713 -11.320 1.00 0.00 H new ATOM 0 HD3 ARG A 84 12.239 10.899 -10.207 1.00 0.00 H new ATOM 0 HE ARG A 84 14.508 9.623 -11.105 1.00 0.00 H new ATOM 0 HH11 ARG A 84 11.725 11.104 -12.708 1.00 0.00 H new ATOM 0 HH12 ARG A 84 12.653 11.571 -14.137 1.00 0.00 H new ATOM 0 HH21 ARG A 84 15.685 10.227 -12.945 1.00 0.00 H new ATOM 0 HH22 ARG A 84 14.883 11.077 -14.269 1.00 0.00 H new ATOM 350 N ASP A 85 10.262 5.585 -11.962 1.00 0.00 N ATOM 351 CA ASP A 85 9.491 5.578 -13.198 1.00 0.00 C ATOM 352 C ASP A 85 8.089 5.031 -12.957 1.00 0.00 C ATOM 353 O ASP A 85 7.766 4.586 -11.854 1.00 0.00 O ATOM 354 CB ASP A 85 10.200 4.739 -14.262 1.00 0.00 C ATOM 355 CG ASP A 85 11.573 5.282 -14.610 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.765 6.512 -14.516 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.455 4.477 -14.974 1.00 0.00 O ATOM 0 H ASP A 85 10.382 4.667 -11.535 1.00 0.00 H new ATOM 0 HA ASP A 85 9.408 6.606 -13.552 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.298 3.714 -13.906 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.587 4.706 -15.163 1.00 0.00 H new ATOM 362 N CYS A 86 7.261 5.060 -13.994 1.00 0.00 N ATOM 363 CA CYS A 86 5.895 4.560 -13.893 1.00 0.00 C ATOM 364 C CYS A 86 5.772 3.197 -14.565 1.00 0.00 C ATOM 365 O CYS A 86 5.562 3.104 -15.774 1.00 0.00 O ATOM 366 CB CYS A 86 4.910 5.549 -14.520 1.00 0.00 C ATOM 367 SG CYS A 86 5.409 6.169 -16.160 1.00 0.00 S ATOM 0 H CYS A 86 7.511 5.424 -14.914 1.00 0.00 H new ATOM 0 HA CYS A 86 5.651 4.451 -12.836 1.00 0.00 H new ATOM 0 HB2 CYS A 86 3.936 5.067 -14.608 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.787 6.397 -13.846 1.00 0.00 H new ATOM 0 HG CYS A 86 5.739 5.168 -16.920 1.00 0.00 H new ATOM 372 N ILE A 87 5.912 2.143 -13.770 1.00 0.00 N ATOM 373 CA ILE A 87 5.824 0.780 -14.279 1.00 0.00 C ATOM 374 C ILE A 87 4.372 0.314 -14.353 1.00 0.00 C ATOM 375 O ILE A 87 3.535 0.722 -13.546 1.00 0.00 O ATOM 376 CB ILE A 87 6.629 -0.196 -13.394 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.095 0.234 -13.324 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.519 -1.618 -13.923 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.341 1.402 -12.396 1.00 0.00 C ATOM 0 H ILE A 87 6.087 2.207 -12.767 1.00 0.00 H new ATOM 0 HA ILE A 87 6.248 0.783 -15.283 1.00 0.00 H new ATOM 0 HB ILE A 87 6.210 -0.171 -12.388 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.698 -0.613 -12.996 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.435 0.499 -14.325 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.094 -2.289 -13.285 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.473 -1.926 -13.925 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.911 -1.660 -14.939 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.402 1.651 -12.398 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.766 2.264 -12.735 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.032 1.135 -11.385 1.00 0.00 H new ATOM 391 N SER A 88 4.083 -0.544 -15.326 1.00 0.00 N ATOM 392 CA SER A 88 2.734 -1.069 -15.509 1.00 0.00 C ATOM 393 C SER A 88 2.629 -2.493 -14.971 1.00 0.00 C ATOM 394 O SER A 88 3.637 -3.127 -14.662 1.00 0.00 O ATOM 395 CB SER A 88 2.346 -1.037 -16.990 1.00 0.00 C ATOM 396 OG SER A 88 3.290 -0.304 -17.752 1.00 0.00 O ATOM 0 H SER A 88 4.765 -0.891 -16.000 1.00 0.00 H new ATOM 0 HA SER A 88 2.045 -0.437 -14.949 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.278 -2.055 -17.373 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.359 -0.588 -17.100 1.00 0.00 H new ATOM 0 HG SER A 88 3.019 -0.301 -18.694 1.00 0.00 H new ATOM 402 N CYS A 89 1.401 -2.988 -14.858 1.00 0.00 N ATOM 403 CA CYS A 89 1.163 -4.336 -14.354 1.00 0.00 C ATOM 404 C CYS A 89 0.893 -5.309 -15.497 1.00 0.00 C ATOM 405 O CYS A 89 1.434 -6.413 -15.525 1.00 0.00 O ATOM 406 CB CYS A 89 -0.020 -4.334 -13.385 1.00 0.00 C ATOM 407 SG CYS A 89 0.244 -3.326 -11.892 1.00 0.00 S ATOM 0 H CYS A 89 0.555 -2.476 -15.109 1.00 0.00 H new ATOM 0 HA CYS A 89 2.060 -4.663 -13.829 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.903 -3.966 -13.907 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.232 -5.360 -13.085 1.00 0.00 H new ATOM 412 N ALA A 90 0.053 -4.890 -16.437 1.00 0.00 N ATOM 413 CA ALA A 90 -0.293 -5.723 -17.584 1.00 0.00 C ATOM 414 C ALA A 90 0.955 -6.219 -18.310 1.00 0.00 C ATOM 415 O ALA A 90 0.930 -7.262 -18.964 1.00 0.00 O ATOM 416 CB ALA A 90 -1.188 -4.951 -18.542 1.00 0.00 C ATOM 0 H ALA A 90 -0.402 -3.977 -16.428 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.833 -6.595 -17.215 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.440 -5.583 -19.394 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.102 -4.655 -18.027 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.664 -4.061 -18.892 1.00 0.00 H new ATOM 422 N SER A 91 2.044 -5.466 -18.192 1.00 0.00 N ATOM 423 CA SER A 91 3.298 -5.830 -18.841 1.00 0.00 C ATOM 424 C SER A 91 4.072 -6.856 -18.016 1.00 0.00 C ATOM 425 O SER A 91 4.891 -7.603 -18.552 1.00 0.00 O ATOM 426 CB SER A 91 4.159 -4.585 -19.066 1.00 0.00 C ATOM 427 OG SER A 91 3.751 -3.522 -18.224 1.00 0.00 O ATOM 0 H SER A 91 2.083 -4.601 -17.653 1.00 0.00 H new ATOM 0 HA SER A 91 3.057 -6.280 -19.804 1.00 0.00 H new ATOM 0 HB2 SER A 91 5.205 -4.823 -18.874 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.089 -4.274 -20.108 1.00 0.00 H new ATOM 0 HG SER A 91 4.318 -2.740 -18.387 1.00 0.00 H new ATOM 433 N ILE A 92 3.814 -6.887 -16.711 1.00 0.00 N ATOM 434 CA ILE A 92 4.498 -7.823 -15.824 1.00 0.00 C ATOM 435 C ILE A 92 3.538 -8.866 -15.257 1.00 0.00 C ATOM 436 O ILE A 92 3.810 -9.465 -14.217 1.00 0.00 O ATOM 437 CB ILE A 92 5.189 -7.096 -14.654 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.254 -6.049 -14.045 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.485 -6.449 -15.120 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.871 -5.287 -12.893 1.00 0.00 C ATOM 0 H ILE A 92 3.140 -6.278 -16.247 1.00 0.00 H new ATOM 0 HA ILE A 92 5.252 -8.323 -16.432 1.00 0.00 H new ATOM 0 HB ILE A 92 5.428 -7.831 -13.885 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.958 -5.343 -14.821 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.345 -6.542 -13.699 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.960 -5.940 -14.281 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.156 -7.216 -15.506 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.269 -5.727 -15.907 1.00 0.00 H new ATOM 0 HD11 ILE A 92 4.153 -4.562 -12.510 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.142 -5.984 -12.099 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.764 -4.766 -13.238 1.00 0.00 H new ATOM 452 N CYS A 93 2.418 -9.084 -15.942 1.00 0.00 N ATOM 453 CA CYS A 93 1.436 -10.063 -15.489 1.00 0.00 C ATOM 454 C CYS A 93 2.044 -11.459 -15.424 1.00 0.00 C ATOM 455 O CYS A 93 2.460 -12.016 -16.440 1.00 0.00 O ATOM 456 CB CYS A 93 0.207 -10.062 -16.401 1.00 0.00 C ATOM 457 SG CYS A 93 -1.116 -8.938 -15.845 1.00 0.00 S ATOM 0 H CYS A 93 2.170 -8.600 -16.805 1.00 0.00 H new ATOM 0 HA CYS A 93 1.123 -9.779 -14.484 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.513 -9.779 -17.408 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.191 -11.075 -16.462 1.00 0.00 H new ATOM 462 N GLY A 94 2.094 -12.015 -14.218 1.00 0.00 N ATOM 463 CA GLY A 94 2.654 -13.340 -14.031 1.00 0.00 C ATOM 464 C GLY A 94 3.870 -13.327 -13.125 1.00 0.00 C ATOM 465 O GLY A 94 4.100 -14.270 -12.368 1.00 0.00 O ATOM 0 H GLY A 94 1.756 -11.570 -13.365 1.00 0.00 H new ATOM 0 HA2 GLY A 94 1.894 -13.997 -13.607 1.00 0.00 H new ATOM 0 HA3 GLY A 94 2.930 -13.756 -15.000 1.00 0.00 H new ATOM 469 N GLN A 95 4.649 -12.253 -13.204 1.00 0.00 N ATOM 470 CA GLN A 95 5.849 -12.114 -12.386 1.00 0.00 C ATOM 471 C GLN A 95 5.983 -10.686 -11.862 1.00 0.00 C ATOM 472 O GLN A 95 6.986 -10.014 -12.107 1.00 0.00 O ATOM 473 CB GLN A 95 7.092 -12.492 -13.196 1.00 0.00 C ATOM 474 CG GLN A 95 6.928 -13.767 -14.009 1.00 0.00 C ATOM 475 CD GLN A 95 7.935 -13.873 -15.137 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.548 -12.881 -15.532 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.114 -15.080 -15.659 1.00 0.00 N ATOM 0 H GLN A 95 4.471 -11.465 -13.827 1.00 0.00 H new ATOM 0 HA GLN A 95 5.761 -12.790 -11.535 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.339 -11.671 -13.870 1.00 0.00 H new ATOM 0 HB3 GLN A 95 7.935 -12.611 -12.516 1.00 0.00 H new ATOM 0 HG2 GLN A 95 7.033 -14.629 -13.351 1.00 0.00 H new ATOM 0 HG3 GLN A 95 5.920 -13.803 -14.422 1.00 0.00 H new ATOM 0 HE21 GLN A 95 7.584 -15.874 -15.300 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.781 -15.213 -16.419 1.00 0.00 H new ATOM 486 N HIS A 96 4.965 -10.226 -11.142 1.00 0.00 N ATOM 487 CA HIS A 96 4.970 -8.876 -10.589 1.00 0.00 C ATOM 488 C HIS A 96 4.695 -8.895 -9.086 1.00 0.00 C ATOM 489 O HIS A 96 4.083 -9.829 -8.570 1.00 0.00 O ATOM 490 CB HIS A 96 3.923 -8.011 -11.292 1.00 0.00 C ATOM 491 CG HIS A 96 2.552 -8.612 -11.282 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.793 -8.771 -12.420 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.807 -9.102 -10.264 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.641 -9.334 -12.104 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.625 -9.545 -10.802 1.00 0.00 N ATOM 0 H HIS A 96 4.127 -10.767 -10.928 1.00 0.00 H new ATOM 0 HA HIS A 96 5.960 -8.451 -10.754 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.887 -7.034 -10.810 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.232 -7.846 -12.324 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.090 -9.138 -9.222 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.153 -9.580 -12.794 1.00 0.00 H new ATOM 0 HE2 HIS A 96 -0.142 -9.969 -10.280 1.00 0.00 H new ATOM 504 N PRO A 97 5.147 -7.854 -8.364 1.00 0.00 N ATOM 505 CA PRO A 97 4.947 -7.750 -6.915 1.00 0.00 C ATOM 506 C PRO A 97 3.469 -7.651 -6.544 1.00 0.00 C ATOM 507 O PRO A 97 2.605 -7.577 -7.418 1.00 0.00 O ATOM 508 CB PRO A 97 5.678 -6.455 -6.532 1.00 0.00 C ATOM 509 CG PRO A 97 6.573 -6.151 -7.686 1.00 0.00 C ATOM 510 CD PRO A 97 5.887 -6.702 -8.901 1.00 0.00 C ATOM 0 HA PRO A 97 5.321 -8.631 -6.393 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.973 -5.643 -6.357 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.251 -6.584 -5.614 1.00 0.00 H new ATOM 0 HG2 PRO A 97 6.733 -5.077 -7.782 1.00 0.00 H new ATOM 0 HG3 PRO A 97 7.553 -6.609 -7.550 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.220 -5.970 -9.356 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.601 -7.002 -9.668 1.00 0.00 H new ATOM 518 N LYS A 98 3.186 -7.646 -5.244 1.00 0.00 N ATOM 519 CA LYS A 98 1.811 -7.551 -4.761 1.00 0.00 C ATOM 520 C LYS A 98 1.138 -6.282 -5.275 1.00 0.00 C ATOM 521 O LYS A 98 -0.086 -6.220 -5.389 1.00 0.00 O ATOM 522 CB LYS A 98 1.770 -7.578 -3.230 1.00 0.00 C ATOM 523 CG LYS A 98 2.853 -6.739 -2.569 1.00 0.00 C ATOM 524 CD LYS A 98 3.731 -7.578 -1.653 1.00 0.00 C ATOM 525 CE LYS A 98 4.444 -8.682 -2.418 1.00 0.00 C ATOM 526 NZ LYS A 98 5.012 -9.713 -1.506 1.00 0.00 N ATOM 0 H LYS A 98 3.889 -7.706 -4.507 1.00 0.00 H new ATOM 0 HA LYS A 98 1.266 -8.414 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 98 0.795 -7.223 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 98 1.867 -8.610 -2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 98 3.470 -6.270 -3.336 1.00 0.00 H new ATOM 0 HG3 LYS A 98 2.392 -5.935 -1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 98 4.467 -6.938 -1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 98 3.120 -8.017 -0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 98 3.746 -9.154 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 98 5.244 -8.249 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 5.489 -10.447 -2.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 5.698 -9.268 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 4.246 -10.145 -0.950 1.00 0.00 H new ATOM 540 N GLN A 99 1.945 -5.269 -5.590 1.00 0.00 N ATOM 541 CA GLN A 99 1.420 -4.006 -6.097 1.00 0.00 C ATOM 542 C GLN A 99 0.656 -4.215 -7.403 1.00 0.00 C ATOM 543 O GLN A 99 -0.129 -3.364 -7.815 1.00 0.00 O ATOM 544 CB GLN A 99 2.555 -3.003 -6.312 1.00 0.00 C ATOM 545 CG GLN A 99 3.631 -3.494 -7.266 1.00 0.00 C ATOM 546 CD GLN A 99 5.024 -3.073 -6.840 1.00 0.00 C ATOM 547 OE1 GLN A 99 5.354 -3.311 -5.576 1.00 0.00 O flip ATOM 548 NE2 GLN A 99 5.796 -2.542 -7.638 1.00 0.00 N flip ATOM 0 H GLN A 99 2.961 -5.300 -5.503 1.00 0.00 H new ATOM 0 HA GLN A 99 0.730 -3.608 -5.353 1.00 0.00 H new ATOM 0 HB2 GLN A 99 2.138 -2.072 -6.697 1.00 0.00 H new ATOM 0 HB3 GLN A 99 3.012 -2.773 -5.350 1.00 0.00 H new ATOM 0 HG2 GLN A 99 3.587 -4.581 -7.329 1.00 0.00 H new ATOM 0 HG3 GLN A 99 3.429 -3.109 -8.265 1.00 0.00 H new ATOM 0 HE21 GLN A 99 5.501 -2.378 -8.601 1.00 0.00 H new ATOM 0 HE22 GLN A 99 6.731 -2.266 -7.337 1.00 0.00 H new ATOM 557 N CYS A 100 0.890 -5.354 -8.049 1.00 0.00 N ATOM 558 CA CYS A 100 0.224 -5.676 -9.305 1.00 0.00 C ATOM 559 C CYS A 100 -0.552 -6.987 -9.190 1.00 0.00 C ATOM 560 O CYS A 100 -0.925 -7.587 -10.198 1.00 0.00 O ATOM 561 CB CYS A 100 1.251 -5.780 -10.431 1.00 0.00 C ATOM 562 SG CYS A 100 1.869 -4.173 -11.023 1.00 0.00 S ATOM 0 H CYS A 100 1.538 -6.070 -7.721 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.481 -4.876 -9.532 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.095 -6.377 -10.085 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.804 -6.316 -11.268 1.00 0.00 H new ATOM 567 N ALA A 101 -0.789 -7.430 -7.958 1.00 0.00 N ATOM 568 CA ALA A 101 -1.513 -8.670 -7.717 1.00 0.00 C ATOM 569 C ALA A 101 -2.991 -8.542 -8.084 1.00 0.00 C ATOM 570 O ALA A 101 -3.671 -9.545 -8.302 1.00 0.00 O ATOM 571 CB ALA A 101 -1.363 -9.088 -6.261 1.00 0.00 C ATOM 0 H ALA A 101 -0.489 -6.946 -7.112 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.081 -9.439 -8.358 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.908 -10.016 -6.091 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.308 -9.240 -6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.765 -8.308 -5.615 1.00 0.00 H new ATOM 577 N TYR A 102 -3.485 -7.309 -8.143 1.00 0.00 N ATOM 578 CA TYR A 102 -4.884 -7.061 -8.476 1.00 0.00 C ATOM 579 C TYR A 102 -5.147 -7.214 -9.974 1.00 0.00 C ATOM 580 O TYR A 102 -6.299 -7.281 -10.402 1.00 0.00 O ATOM 581 CB TYR A 102 -5.295 -5.661 -8.020 1.00 0.00 C ATOM 582 CG TYR A 102 -4.453 -4.558 -8.620 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.587 -4.204 -9.957 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.525 -3.870 -7.850 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.819 -3.195 -10.509 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.755 -2.860 -8.394 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.905 -2.527 -9.723 1.00 0.00 C ATOM 588 OH TYR A 102 -2.139 -1.522 -10.268 1.00 0.00 O ATOM 0 H TYR A 102 -2.938 -6.467 -7.965 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.482 -7.807 -7.952 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.339 -5.494 -8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.228 -5.608 -6.933 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.303 -4.725 -10.575 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.403 -4.129 -6.809 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -3.935 -2.932 -11.550 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.039 -2.334 -7.781 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.388 -1.914 -10.761 1.00 0.00 H new ATOM 598 N PHE A 103 -4.082 -7.264 -10.769 1.00 0.00 N ATOM 599 CA PHE A 103 -4.221 -7.403 -12.216 1.00 0.00 C ATOM 600 C PHE A 103 -4.252 -8.874 -12.622 1.00 0.00 C ATOM 601 O PHE A 103 -5.282 -9.384 -13.062 1.00 0.00 O ATOM 602 CB PHE A 103 -3.077 -6.683 -12.931 1.00 0.00 C ATOM 603 CG PHE A 103 -3.460 -6.140 -14.278 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.007 -6.967 -15.245 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.275 -4.798 -14.574 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.361 -6.466 -16.484 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.628 -4.293 -15.811 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.171 -5.128 -16.767 1.00 0.00 C ATOM 0 H PHE A 103 -3.118 -7.211 -10.439 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.166 -6.946 -12.511 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.726 -5.863 -12.304 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.242 -7.373 -13.050 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.159 -8.014 -15.029 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.850 -4.140 -13.830 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.786 -7.121 -17.230 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.479 -3.246 -16.030 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.447 -4.735 -17.735 1.00 0.00 H new ATOM 618 N CYS A 104 -3.118 -9.552 -12.469 1.00 0.00 N ATOM 619 CA CYS A 104 -3.020 -10.966 -12.815 1.00 0.00 C ATOM 620 C CYS A 104 -2.426 -11.765 -11.660 1.00 0.00 C ATOM 621 O CYS A 104 -1.232 -12.066 -11.654 1.00 0.00 O ATOM 622 CB CYS A 104 -2.158 -11.159 -14.065 1.00 0.00 C ATOM 623 SG CYS A 104 -2.684 -10.185 -15.512 1.00 0.00 S ATOM 0 H CYS A 104 -2.255 -9.145 -12.108 1.00 0.00 H new ATOM 0 HA CYS A 104 -4.028 -11.329 -13.017 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -1.128 -10.897 -13.823 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -2.164 -12.215 -14.334 1.00 0.00 H new ATOM 628 N GLU A 105 -3.258 -12.105 -10.683 1.00 0.00 N ATOM 629 CA GLU A 105 -2.800 -12.868 -9.528 1.00 0.00 C ATOM 630 C GLU A 105 -3.977 -13.421 -8.728 1.00 0.00 C ATOM 631 O GLU A 105 -5.130 -13.319 -9.146 1.00 0.00 O ATOM 632 CB GLU A 105 -1.924 -11.992 -8.631 1.00 0.00 C ATOM 633 CG GLU A 105 -0.471 -12.437 -8.577 1.00 0.00 C ATOM 634 CD GLU A 105 -0.086 -13.015 -7.228 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.141 -12.225 -6.288 1.00 0.00 O ATOM 636 OE2 GLU A 105 -0.012 -14.257 -7.114 1.00 0.00 O ATOM 0 H GLU A 105 -4.249 -11.866 -10.667 1.00 0.00 H new ATOM 0 HA GLU A 105 -2.212 -13.710 -9.893 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.967 -10.963 -8.988 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.334 -11.996 -7.621 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.295 -13.184 -9.351 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.174 -11.587 -8.801 1.00 0.00 H new ATOM 643 N ASN A 106 -3.669 -14.009 -7.576 1.00 0.00 N ATOM 644 CA ASN A 106 -4.690 -14.586 -6.703 1.00 0.00 C ATOM 645 C ASN A 106 -5.805 -13.583 -6.417 1.00 0.00 C ATOM 646 O ASN A 106 -6.954 -13.966 -6.193 1.00 0.00 O ATOM 647 CB ASN A 106 -4.066 -15.056 -5.385 1.00 0.00 C ATOM 648 CG ASN A 106 -2.959 -14.139 -4.897 1.00 0.00 C ATOM 649 OD1 ASN A 106 -1.783 -14.499 -4.924 1.00 0.00 O ATOM 650 ND2 ASN A 106 -3.332 -12.944 -4.450 1.00 0.00 N ATOM 0 H ASN A 106 -2.716 -14.099 -7.223 1.00 0.00 H new ATOM 0 HA ASN A 106 -5.122 -15.442 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.843 -15.118 -4.623 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -3.667 -16.062 -5.516 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -2.631 -12.285 -4.112 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -4.319 -12.686 -4.445 1.00 0.00 H new