USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 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 16 LYS NZ :NH3+ 171:sc= -6.02! (180deg=-0.619) USER MOD Set 1.2: A 17 ASN : amide:sc= -5! K(o=-11!,f=1.4) USER MOD Single : A 23 SER OG : rot -159:sc= 1.26 USER MOD Single : A 26 ASN : amide:sc= -4.82! C(o=-4.8!,f=-3.7!) USER MOD Single : A 31 ASN : amide:sc= -3.06! C(o=-3.1!,f=-4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -130:sc= -2.95 (180deg=-10.3!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -7:sc= -1.48! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.760 2.729 3.238 1.00 0.00 N ATOM 176 CA ALA A 13 -5.828 1.685 4.298 1.00 0.00 C ATOM 177 C ALA A 13 -5.174 0.397 3.798 1.00 0.00 C ATOM 178 O ALA A 13 -5.146 0.124 2.615 1.00 0.00 O ATOM 179 CB ALA A 13 -7.291 1.413 4.643 1.00 0.00 C ATOM 0 HA ALA A 13 -5.300 2.034 5.185 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.346 0.649 5.419 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.756 2.330 5.003 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.816 1.065 3.753 1.00 0.00 H new ATOM 185 N ASP A 14 -4.659 -0.403 4.691 1.00 0.00 N ATOM 186 CA ASP A 14 -4.023 -1.678 4.261 1.00 0.00 C ATOM 187 C ASP A 14 -5.111 -2.662 3.830 1.00 0.00 C ATOM 188 O ASP A 14 -6.098 -2.847 4.513 1.00 0.00 O ATOM 189 CB ASP A 14 -3.226 -2.277 5.423 1.00 0.00 C ATOM 190 CG ASP A 14 -2.036 -1.375 5.748 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.551 -0.719 4.841 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.624 -1.363 6.897 1.00 0.00 O ATOM 0 H ASP A 14 -4.651 -0.229 5.696 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.349 -1.484 3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.865 -2.382 6.300 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.877 -3.276 5.161 1.00 0.00 H new ATOM 197 N GLU A 15 -4.936 -3.299 2.706 1.00 0.00 N ATOM 198 CA GLU A 15 -5.964 -4.269 2.237 1.00 0.00 C ATOM 199 C GLU A 15 -6.125 -5.377 3.269 1.00 0.00 C ATOM 200 O GLU A 15 -5.171 -5.825 3.872 1.00 0.00 O ATOM 201 CB GLU A 15 -5.526 -4.881 0.905 1.00 0.00 C ATOM 202 CG GLU A 15 -6.288 -4.207 -0.238 1.00 0.00 C ATOM 203 CD GLU A 15 -6.315 -2.692 -0.020 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.404 -2.187 0.615 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.249 -2.064 -0.486 1.00 0.00 O ATOM 0 H GLU A 15 -4.128 -3.190 2.093 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.913 -3.750 2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.453 -4.751 0.768 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.720 -5.954 0.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.812 -4.438 -1.191 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.305 -4.595 -0.288 1.00 0.00 H new ATOM 212 N LYS A 16 -7.330 -5.819 3.480 1.00 0.00 N ATOM 213 CA LYS A 16 -7.561 -6.896 4.473 1.00 0.00 C ATOM 214 C LYS A 16 -7.411 -8.264 3.801 1.00 0.00 C ATOM 215 O LYS A 16 -7.135 -9.253 4.447 1.00 0.00 O ATOM 216 CB LYS A 16 -8.968 -6.750 5.045 1.00 0.00 C ATOM 217 CG LYS A 16 -10.004 -7.067 3.968 1.00 0.00 C ATOM 218 CD LYS A 16 -11.397 -6.790 4.529 1.00 0.00 C ATOM 219 CE LYS A 16 -12.461 -7.316 3.566 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.061 -7.008 2.164 1.00 0.00 N ATOM 0 H LYS A 16 -8.166 -5.479 3.005 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.829 -6.818 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.096 -7.422 5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.115 -5.736 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.826 -6.458 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.921 -8.109 3.660 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.508 -7.267 5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.530 -5.719 4.682 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.581 -8.392 3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.425 -6.859 3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.702 -7.495 1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.116 -5.982 2.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.086 -7.332 2.002 1.00 0.00 H new ATOM 234 N ASN A 17 -7.586 -8.331 2.509 1.00 0.00 N ATOM 235 CA ASN A 17 -7.448 -9.642 1.810 1.00 0.00 C ATOM 236 C ASN A 17 -5.984 -9.874 1.438 1.00 0.00 C ATOM 237 O ASN A 17 -5.611 -10.935 0.976 1.00 0.00 O ATOM 238 CB ASN A 17 -8.304 -9.629 0.542 1.00 0.00 C ATOM 239 CG ASN A 17 -9.756 -9.344 0.923 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.364 -10.097 1.659 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.339 -8.274 0.461 1.00 0.00 N ATOM 0 H ASN A 17 -7.817 -7.539 1.909 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.782 -10.444 2.468 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.940 -8.869 -0.150 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.231 -10.588 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.305 -8.069 0.717 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.830 -7.642 -0.156 1.00 0.00 H new ATOM 248 N PHE A 18 -5.149 -8.895 1.650 1.00 0.00 N ATOM 249 CA PHE A 18 -3.704 -9.060 1.325 1.00 0.00 C ATOM 250 C PHE A 18 -2.900 -8.991 2.622 1.00 0.00 C ATOM 251 O PHE A 18 -3.125 -8.131 3.451 1.00 0.00 O ATOM 252 CB PHE A 18 -3.262 -7.931 0.395 1.00 0.00 C ATOM 253 CG PHE A 18 -1.867 -8.209 -0.111 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.760 -7.748 0.607 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.685 -8.923 -1.299 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.533 -8.001 0.135 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.391 -9.177 -1.772 1.00 0.00 C ATOM 258 CZ PHE A 18 0.718 -8.715 -1.056 1.00 0.00 C ATOM 0 H PHE A 18 -5.405 -7.986 2.035 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.539 -10.019 0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.953 -7.845 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.284 -6.979 0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.902 -7.197 1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.542 -9.279 -1.852 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.389 -7.645 0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.250 -9.729 -2.689 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.716 -8.908 -1.421 1.00 0.00 H new ATOM 268 N ASP A 19 -1.970 -9.882 2.820 1.00 0.00 N ATOM 269 CA ASP A 19 -1.178 -9.830 4.077 1.00 0.00 C ATOM 270 C ASP A 19 -0.059 -8.808 3.916 1.00 0.00 C ATOM 271 O ASP A 19 0.914 -9.035 3.226 1.00 0.00 O ATOM 272 CB ASP A 19 -0.580 -11.202 4.381 1.00 0.00 C ATOM 273 CG ASP A 19 -0.089 -11.220 5.831 1.00 0.00 C ATOM 274 OD1 ASP A 19 -0.271 -10.220 6.507 1.00 0.00 O ATOM 275 OD2 ASP A 19 0.459 -12.232 6.240 1.00 0.00 O ATOM 0 H ASP A 19 -1.727 -10.634 2.175 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.829 -9.542 4.902 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.327 -11.981 4.226 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.246 -11.412 3.701 1.00 0.00 H new ATOM 280 N CYS A 20 -0.198 -7.679 4.543 1.00 0.00 N ATOM 281 CA CYS A 20 0.846 -6.627 4.429 1.00 0.00 C ATOM 282 C CYS A 20 2.011 -6.951 5.368 1.00 0.00 C ATOM 283 O CYS A 20 3.162 -6.768 5.027 1.00 0.00 O ATOM 284 CB CYS A 20 0.241 -5.275 4.810 1.00 0.00 C ATOM 285 SG CYS A 20 -1.376 -5.096 4.021 1.00 0.00 S ATOM 0 H CYS A 20 -0.994 -7.437 5.133 1.00 0.00 H new ATOM 0 HA CYS A 20 1.214 -6.588 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.140 -5.202 5.893 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.902 -4.467 4.497 1.00 0.00 H new ATOM 290 N ARG A 21 1.721 -7.429 6.549 1.00 0.00 N ATOM 291 CA ARG A 21 2.813 -7.761 7.510 1.00 0.00 C ATOM 292 C ARG A 21 3.722 -8.814 6.891 1.00 0.00 C ATOM 293 O ARG A 21 4.932 -8.730 6.962 1.00 0.00 O ATOM 294 CB ARG A 21 2.198 -8.316 8.798 1.00 0.00 C ATOM 295 CG ARG A 21 3.226 -8.283 9.938 1.00 0.00 C ATOM 296 CD ARG A 21 4.124 -9.521 9.880 1.00 0.00 C ATOM 297 NE ARG A 21 4.917 -9.618 11.139 1.00 0.00 N ATOM 298 CZ ARG A 21 4.371 -10.099 12.223 1.00 0.00 C ATOM 299 NH1 ARG A 21 3.132 -10.508 12.206 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.066 -10.173 13.324 1.00 0.00 N ATOM 0 H ARG A 21 0.776 -7.604 6.890 1.00 0.00 H new ATOM 0 HA ARG A 21 3.391 -6.865 7.736 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.322 -7.729 9.073 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.858 -9.339 8.635 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.833 -7.381 9.863 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.713 -8.243 10.899 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.518 -10.417 9.749 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.792 -9.459 9.021 1.00 0.00 H new ATOM 0 HE ARG A 21 5.889 -9.308 11.153 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.588 -10.452 11.345 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.707 -10.883 13.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.035 -9.855 13.338 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.640 -10.549 14.171 1.00 0.00 H new ATOM 314 N ARG A 22 3.149 -9.807 6.276 1.00 0.00 N ATOM 315 CA ARG A 22 3.976 -10.867 5.645 1.00 0.00 C ATOM 316 C ARG A 22 4.736 -10.283 4.459 1.00 0.00 C ATOM 317 O ARG A 22 5.926 -10.477 4.307 1.00 0.00 O ATOM 318 CB ARG A 22 3.065 -11.987 5.164 1.00 0.00 C ATOM 319 CG ARG A 22 3.718 -12.695 3.984 1.00 0.00 C ATOM 320 CD ARG A 22 3.064 -14.059 3.789 1.00 0.00 C ATOM 321 NE ARG A 22 1.669 -13.875 3.301 1.00 0.00 N ATOM 322 CZ ARG A 22 1.062 -14.851 2.683 1.00 0.00 C ATOM 323 NH1 ARG A 22 1.677 -15.985 2.490 1.00 0.00 N ATOM 324 NH2 ARG A 22 -0.161 -14.691 2.256 1.00 0.00 N ATOM 0 H ARG A 22 2.141 -9.930 6.183 1.00 0.00 H new ATOM 0 HA ARG A 22 4.689 -11.258 6.371 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.882 -12.695 5.972 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.097 -11.583 4.870 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.610 -12.095 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.787 -12.814 4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.636 -14.650 3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.062 -14.611 4.729 1.00 0.00 H new ATOM 0 HE ARG A 22 1.189 -12.987 3.450 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.633 -16.110 2.822 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.202 -16.747 2.007 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.641 -13.804 2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.636 -15.453 1.773 1.00 0.00 H new ATOM 338 N SER A 23 4.056 -9.561 3.623 1.00 0.00 N ATOM 339 CA SER A 23 4.733 -8.950 2.453 1.00 0.00 C ATOM 340 C SER A 23 5.752 -7.921 2.946 1.00 0.00 C ATOM 341 O SER A 23 6.821 -7.771 2.388 1.00 0.00 O ATOM 342 CB SER A 23 3.684 -8.275 1.572 1.00 0.00 C ATOM 343 OG SER A 23 2.887 -9.273 0.947 1.00 0.00 O ATOM 0 H SER A 23 3.058 -9.366 3.699 1.00 0.00 H new ATOM 0 HA SER A 23 5.251 -9.713 1.873 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.057 -7.615 2.172 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.169 -7.655 0.818 1.00 0.00 H new ATOM 0 HG SER A 23 2.449 -8.894 0.156 1.00 0.00 H new ATOM 349 N LEU A 24 5.425 -7.207 3.992 1.00 0.00 N ATOM 350 CA LEU A 24 6.368 -6.182 4.526 1.00 0.00 C ATOM 351 C LEU A 24 7.642 -6.848 5.056 1.00 0.00 C ATOM 352 O LEU A 24 8.740 -6.431 4.746 1.00 0.00 O ATOM 353 CB LEU A 24 5.693 -5.420 5.667 1.00 0.00 C ATOM 354 CG LEU A 24 6.672 -4.391 6.245 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.839 -3.229 5.264 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.129 -3.865 7.574 1.00 0.00 C ATOM 0 H LEU A 24 4.544 -7.290 4.499 1.00 0.00 H new ATOM 0 HA LEU A 24 6.634 -5.498 3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.796 -4.919 5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.377 -6.115 6.446 1.00 0.00 H new ATOM 0 HG LEU A 24 7.640 -4.864 6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.535 -2.500 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.228 -3.605 4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.873 -2.753 5.096 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.823 -3.133 7.987 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.160 -3.393 7.410 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.016 -4.693 8.274 1.00 0.00 H new ATOM 368 N ARG A 25 7.514 -7.874 5.854 1.00 0.00 N ATOM 369 CA ARG A 25 8.729 -8.544 6.394 1.00 0.00 C ATOM 370 C ARG A 25 9.462 -9.238 5.248 1.00 0.00 C ATOM 371 O ARG A 25 10.648 -9.495 5.317 1.00 0.00 O ATOM 372 CB ARG A 25 8.338 -9.568 7.466 1.00 0.00 C ATOM 373 CG ARG A 25 7.496 -10.678 6.839 1.00 0.00 C ATOM 374 CD ARG A 25 6.972 -11.607 7.935 1.00 0.00 C ATOM 375 NE ARG A 25 6.275 -12.764 7.307 1.00 0.00 N ATOM 376 CZ ARG A 25 5.282 -13.348 7.922 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.896 -12.925 9.095 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.675 -14.354 7.358 1.00 0.00 N ATOM 0 H ARG A 25 6.625 -8.274 6.153 1.00 0.00 H new ATOM 0 HA ARG A 25 9.382 -7.801 6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.233 -9.991 7.921 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.777 -9.079 8.262 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.662 -10.247 6.285 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.095 -11.243 6.125 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.797 -11.958 8.556 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.288 -11.067 8.589 1.00 0.00 H new ATOM 0 HE ARG A 25 6.575 -13.102 6.392 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.370 -12.136 9.534 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.120 -13.383 9.573 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.976 -14.682 6.440 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.899 -14.813 7.834 1.00 0.00 H new ATOM 392 N ASN A 26 8.761 -9.530 4.186 1.00 0.00 N ATOM 393 CA ASN A 26 9.407 -10.195 3.021 1.00 0.00 C ATOM 394 C ASN A 26 10.132 -9.148 2.175 1.00 0.00 C ATOM 395 O ASN A 26 10.749 -9.459 1.177 1.00 0.00 O ATOM 396 CB ASN A 26 8.334 -10.870 2.166 1.00 0.00 C ATOM 397 CG ASN A 26 7.715 -12.038 2.934 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.353 -12.633 3.779 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.487 -12.394 2.675 1.00 0.00 N ATOM 0 H ASN A 26 7.766 -9.336 4.076 1.00 0.00 H new ATOM 0 HA ASN A 26 10.120 -10.939 3.377 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.562 -10.148 1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.771 -11.227 1.234 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.064 -13.171 3.182 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.950 -11.895 1.966 1.00 0.00 H new ATOM 406 N GLY A 27 10.058 -7.906 2.566 1.00 0.00 N ATOM 407 CA GLY A 27 10.741 -6.836 1.785 1.00 0.00 C ATOM 408 C GLY A 27 9.887 -6.462 0.575 1.00 0.00 C ATOM 409 O GLY A 27 10.378 -5.934 -0.402 1.00 0.00 O ATOM 0 H GLY A 27 9.554 -7.585 3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.903 -5.960 2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.722 -7.180 1.458 1.00 0.00 H new ATOM 413 N ASP A 28 8.612 -6.731 0.629 1.00 0.00 N ATOM 414 CA ASP A 28 7.741 -6.386 -0.523 1.00 0.00 C ATOM 415 C ASP A 28 7.813 -4.881 -0.783 1.00 0.00 C ATOM 416 O ASP A 28 7.873 -4.440 -1.914 1.00 0.00 O ATOM 417 CB ASP A 28 6.303 -6.793 -0.210 1.00 0.00 C ATOM 418 CG ASP A 28 5.414 -6.474 -1.412 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.620 -5.432 -2.007 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.553 -7.279 -1.720 1.00 0.00 O ATOM 0 H ASP A 28 8.140 -7.173 1.418 1.00 0.00 H new ATOM 0 HA ASP A 28 8.079 -6.918 -1.412 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.256 -7.858 0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.946 -6.261 0.672 1.00 0.00 H new ATOM 425 N CYS A 29 7.826 -4.086 0.251 1.00 0.00 N ATOM 426 CA CYS A 29 7.911 -2.612 0.051 1.00 0.00 C ATOM 427 C CYS A 29 9.259 -2.287 -0.597 1.00 0.00 C ATOM 428 O CYS A 29 9.447 -1.236 -1.175 1.00 0.00 O ATOM 429 CB CYS A 29 7.821 -1.894 1.402 1.00 0.00 C ATOM 430 SG CYS A 29 6.402 -2.513 2.340 1.00 0.00 S ATOM 0 H CYS A 29 7.782 -4.392 1.223 1.00 0.00 H new ATOM 0 HA CYS A 29 7.090 -2.281 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.739 -2.052 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.723 -0.820 1.246 1.00 0.00 H new ATOM 435 N ASP A 30 10.201 -3.187 -0.495 1.00 0.00 N ATOM 436 CA ASP A 30 11.544 -2.941 -1.095 1.00 0.00 C ATOM 437 C ASP A 30 11.633 -3.603 -2.470 1.00 0.00 C ATOM 438 O ASP A 30 12.639 -3.516 -3.147 1.00 0.00 O ATOM 439 CB ASP A 30 12.618 -3.535 -0.184 1.00 0.00 C ATOM 440 CG ASP A 30 12.679 -2.744 1.124 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.069 -1.688 1.182 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.337 -3.207 2.043 1.00 0.00 O ATOM 0 H ASP A 30 10.097 -4.084 -0.021 1.00 0.00 H new ATOM 0 HA ASP A 30 11.696 -1.867 -1.203 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.395 -4.582 0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.587 -3.508 -0.682 1.00 0.00 H new ATOM 447 N ASN A 31 10.597 -4.269 -2.892 1.00 0.00 N ATOM 448 CA ASN A 31 10.640 -4.936 -4.216 1.00 0.00 C ATOM 449 C ASN A 31 9.951 -4.049 -5.254 1.00 0.00 C ATOM 450 O ASN A 31 8.761 -3.816 -5.197 1.00 0.00 O ATOM 451 CB ASN A 31 9.919 -6.276 -4.115 1.00 0.00 C ATOM 452 CG ASN A 31 10.226 -7.125 -5.347 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.924 -6.691 -6.243 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.735 -8.329 -5.426 1.00 0.00 N ATOM 0 H ASN A 31 9.724 -4.379 -2.376 1.00 0.00 H new ATOM 0 HA ASN A 31 11.674 -5.100 -4.520 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.233 -6.801 -3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.844 -6.115 -4.032 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.936 -8.909 -6.240 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.150 -8.691 -4.673 1.00 0.00 H new ATOM 461 N ASP A 32 10.696 -3.550 -6.202 1.00 0.00 N ATOM 462 CA ASP A 32 10.093 -2.675 -7.247 1.00 0.00 C ATOM 463 C ASP A 32 8.963 -3.435 -7.942 1.00 0.00 C ATOM 464 O ASP A 32 7.971 -2.864 -8.349 1.00 0.00 O ATOM 465 CB ASP A 32 11.164 -2.292 -8.271 1.00 0.00 C ATOM 466 CG ASP A 32 12.254 -1.464 -7.585 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.042 -1.070 -6.449 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.280 -1.240 -8.205 1.00 0.00 O ATOM 0 H ASP A 32 11.699 -3.711 -6.298 1.00 0.00 H new ATOM 0 HA ASP A 32 9.696 -1.769 -6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.598 -3.189 -8.712 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.717 -1.721 -9.085 1.00 0.00 H new ATOM 473 N ASP A 33 9.116 -4.720 -8.077 1.00 0.00 N ATOM 474 CA ASP A 33 8.067 -5.539 -8.741 1.00 0.00 C ATOM 475 C ASP A 33 6.797 -5.567 -7.879 1.00 0.00 C ATOM 476 O ASP A 33 5.711 -5.803 -8.371 1.00 0.00 O ATOM 477 CB ASP A 33 8.593 -6.965 -8.924 1.00 0.00 C ATOM 478 CG ASP A 33 7.558 -7.803 -9.674 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.557 -7.242 -10.090 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.782 -8.992 -9.817 1.00 0.00 O ATOM 0 H ASP A 33 9.930 -5.243 -7.753 1.00 0.00 H new ATOM 0 HA ASP A 33 7.825 -5.104 -9.711 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.532 -6.948 -9.477 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.803 -7.413 -7.953 1.00 0.00 H new ATOM 485 N LYS A 34 6.924 -5.343 -6.595 1.00 0.00 N ATOM 486 CA LYS A 34 5.722 -5.376 -5.711 1.00 0.00 C ATOM 487 C LYS A 34 5.429 -3.975 -5.176 1.00 0.00 C ATOM 488 O LYS A 34 4.485 -3.769 -4.438 1.00 0.00 O ATOM 489 CB LYS A 34 5.980 -6.306 -4.528 1.00 0.00 C ATOM 490 CG LYS A 34 6.551 -7.630 -5.034 1.00 0.00 C ATOM 491 CD LYS A 34 6.435 -8.692 -3.940 1.00 0.00 C ATOM 492 CE LYS A 34 7.146 -9.968 -4.394 1.00 0.00 C ATOM 493 NZ LYS A 34 6.324 -11.154 -4.026 1.00 0.00 N ATOM 0 H LYS A 34 7.805 -5.140 -6.123 1.00 0.00 H new ATOM 0 HA LYS A 34 4.871 -5.735 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.677 -5.840 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.053 -6.483 -3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.013 -7.952 -5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.595 -7.501 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.878 -8.326 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.386 -8.902 -3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.306 -9.944 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.129 -10.035 -3.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.808 -12.021 -4.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.193 -11.179 -2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.396 -11.091 -4.491 1.00 0.00 H new ATOM 507 N LEU A 35 6.224 -3.010 -5.533 1.00 0.00 N ATOM 508 CA LEU A 35 5.970 -1.635 -5.033 1.00 0.00 C ATOM 509 C LEU A 35 4.547 -1.233 -5.405 1.00 0.00 C ATOM 510 O LEU A 35 3.803 -0.718 -4.593 1.00 0.00 O ATOM 511 CB LEU A 35 6.964 -0.665 -5.673 1.00 0.00 C ATOM 512 CG LEU A 35 8.250 -0.609 -4.846 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.251 0.322 -5.530 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.935 -0.070 -3.451 1.00 0.00 C ATOM 0 H LEU A 35 7.033 -3.112 -6.145 1.00 0.00 H new ATOM 0 HA LEU A 35 6.092 -1.605 -3.950 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.190 -0.983 -6.691 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.522 0.329 -5.740 1.00 0.00 H new ATOM 0 HG LEU A 35 8.674 -1.610 -4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.169 0.364 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.475 -0.055 -6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.824 1.322 -5.608 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.851 -0.030 -2.861 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.513 0.932 -3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.216 -0.727 -2.961 1.00 0.00 H new ATOM 526 N LEU A 36 4.162 -1.474 -6.626 1.00 0.00 N ATOM 527 CA LEU A 36 2.783 -1.121 -7.048 1.00 0.00 C ATOM 528 C LEU A 36 1.790 -1.978 -6.264 1.00 0.00 C ATOM 529 O LEU A 36 0.731 -1.525 -5.878 1.00 0.00 O ATOM 530 CB LEU A 36 2.621 -1.378 -8.551 1.00 0.00 C ATOM 531 CG LEU A 36 1.242 -0.892 -9.006 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.359 -0.227 -10.378 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.294 -2.089 -9.107 1.00 0.00 C ATOM 0 H LEU A 36 4.743 -1.900 -7.348 1.00 0.00 H new ATOM 0 HA LEU A 36 2.594 -0.066 -6.848 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.403 -0.859 -9.106 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.732 -2.441 -8.763 1.00 0.00 H new ATOM 0 HG LEU A 36 0.855 -0.172 -8.285 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.377 0.118 -10.700 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.039 0.622 -10.314 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.745 -0.947 -11.100 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.689 -1.748 -9.431 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.686 -2.804 -9.830 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.209 -2.569 -8.132 1.00 0.00 H new ATOM 545 N GLU A 37 2.125 -3.215 -6.018 1.00 0.00 N ATOM 546 CA GLU A 37 1.201 -4.092 -5.253 1.00 0.00 C ATOM 547 C GLU A 37 0.990 -3.497 -3.864 1.00 0.00 C ATOM 548 O GLU A 37 -0.107 -3.477 -3.345 1.00 0.00 O ATOM 549 CB GLU A 37 1.815 -5.488 -5.119 1.00 0.00 C ATOM 550 CG GLU A 37 2.004 -6.099 -6.508 1.00 0.00 C ATOM 551 CD GLU A 37 2.535 -7.528 -6.369 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.864 -7.913 -5.259 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.600 -8.214 -7.376 1.00 0.00 O ATOM 0 H GLU A 37 2.997 -3.653 -6.314 1.00 0.00 H new ATOM 0 HA GLU A 37 0.247 -4.166 -5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.774 -5.427 -4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.168 -6.125 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.057 -6.102 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.700 -5.496 -7.091 1.00 0.00 H new ATOM 560 N MET A 38 2.034 -3.003 -3.260 1.00 0.00 N ATOM 561 CA MET A 38 1.899 -2.399 -1.906 1.00 0.00 C ATOM 562 C MET A 38 1.129 -1.088 -2.006 1.00 0.00 C ATOM 563 O MET A 38 0.224 -0.824 -1.241 1.00 0.00 O ATOM 564 CB MET A 38 3.288 -2.124 -1.348 1.00 0.00 C ATOM 565 CG MET A 38 3.992 -3.453 -1.079 1.00 0.00 C ATOM 566 SD MET A 38 3.150 -4.314 0.272 1.00 0.00 S ATOM 567 CE MET A 38 2.201 -5.477 -0.740 1.00 0.00 C ATOM 0 H MET A 38 2.978 -2.992 -3.647 1.00 0.00 H new ATOM 0 HA MET A 38 1.362 -3.084 -1.250 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.866 -1.529 -2.055 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.215 -1.544 -0.428 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.986 -4.069 -1.978 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.036 -3.278 -0.819 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.154 -5.454 -0.436 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.280 -5.195 -1.790 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.596 -6.484 -0.604 1.00 0.00 H new ATOM 577 N GLY A 39 1.476 -0.268 -2.955 1.00 0.00 N ATOM 578 CA GLY A 39 0.760 1.025 -3.117 1.00 0.00 C ATOM 579 C GLY A 39 -0.727 0.740 -3.309 1.00 0.00 C ATOM 580 O GLY A 39 -1.575 1.538 -2.968 1.00 0.00 O ATOM 0 H GLY A 39 2.225 -0.437 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.914 1.655 -2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.154 1.570 -3.975 1.00 0.00 H new ATOM 584 N TYR A 40 -1.043 -0.398 -3.867 1.00 0.00 N ATOM 585 CA TYR A 40 -2.469 -0.755 -4.097 1.00 0.00 C ATOM 586 C TYR A 40 -2.999 -1.607 -2.938 1.00 0.00 C ATOM 587 O TYR A 40 -4.034 -1.323 -2.368 1.00 0.00 O ATOM 588 CB TYR A 40 -2.581 -1.552 -5.398 1.00 0.00 C ATOM 589 CG TYR A 40 -3.981 -2.101 -5.534 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.329 -3.282 -4.870 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.927 -1.437 -6.327 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.622 -3.801 -4.996 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.223 -1.957 -6.453 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.570 -3.140 -5.787 1.00 0.00 C ATOM 595 OH TYR A 40 -7.843 -3.654 -5.909 1.00 0.00 O ATOM 0 H TYR A 40 -0.369 -1.099 -4.175 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.059 0.159 -4.163 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.345 -0.914 -6.249 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.857 -2.367 -5.401 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.599 -3.793 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.658 -0.526 -6.840 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.890 -4.713 -4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.953 -1.446 -7.063 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.376 -3.074 -6.492 1.00 0.00 H new ATOM 605 N TYR A 41 -2.312 -2.667 -2.603 1.00 0.00 N ATOM 606 CA TYR A 41 -2.790 -3.554 -1.504 1.00 0.00 C ATOM 607 C TYR A 41 -2.446 -2.972 -0.133 1.00 0.00 C ATOM 608 O TYR A 41 -3.281 -2.911 0.744 1.00 0.00 O ATOM 609 CB TYR A 41 -2.139 -4.933 -1.639 1.00 0.00 C ATOM 610 CG TYR A 41 -2.739 -5.664 -2.818 1.00 0.00 C ATOM 611 CD1 TYR A 41 -4.015 -6.231 -2.712 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.023 -5.777 -4.013 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.572 -6.911 -3.803 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.580 -6.456 -5.102 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.854 -7.021 -4.998 1.00 0.00 C ATOM 616 OH TYR A 41 -4.403 -7.692 -6.072 1.00 0.00 O ATOM 0 H TYR A 41 -1.439 -2.957 -3.044 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.874 -3.638 -1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.063 -4.826 -1.774 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.290 -5.509 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.570 -6.144 -1.789 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.039 -5.340 -4.096 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.555 -7.350 -3.721 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.025 -6.544 -6.024 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.775 -7.675 -6.824 1.00 0.00 H new ATOM 626 N CYS A 42 -1.227 -2.565 0.080 1.00 0.00 N ATOM 627 CA CYS A 42 -0.873 -2.026 1.422 1.00 0.00 C ATOM 628 C CYS A 42 -0.046 -0.746 1.296 1.00 0.00 C ATOM 629 O CYS A 42 1.129 -0.726 1.611 1.00 0.00 O ATOM 630 CB CYS A 42 -0.077 -3.081 2.188 1.00 0.00 C ATOM 631 SG CYS A 42 -0.942 -4.667 2.095 1.00 0.00 S ATOM 0 H CYS A 42 -0.471 -2.581 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.791 -1.786 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.924 -3.174 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.042 -2.779 3.229 1.00 0.00 H new ATOM 636 N PRO A 43 -0.665 0.320 0.861 1.00 0.00 N ATOM 637 CA PRO A 43 0.013 1.642 0.707 1.00 0.00 C ATOM 638 C PRO A 43 0.450 2.215 2.058 1.00 0.00 C ATOM 639 O PRO A 43 1.461 2.880 2.170 1.00 0.00 O ATOM 640 CB PRO A 43 -1.061 2.532 0.072 1.00 0.00 C ATOM 641 CG PRO A 43 -2.360 1.888 0.424 1.00 0.00 C ATOM 642 CD PRO A 43 -2.082 0.389 0.472 1.00 0.00 C ATOM 0 HA PRO A 43 0.922 1.569 0.110 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.008 3.550 0.459 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.932 2.595 -1.009 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.727 2.248 1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.125 2.120 -0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.723 -0.116 1.195 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.257 -0.084 -0.494 1.00 0.00 H new ATOM 650 N VAL A 44 -0.316 1.965 3.084 1.00 0.00 N ATOM 651 CA VAL A 44 0.039 2.492 4.431 1.00 0.00 C ATOM 652 C VAL A 44 1.163 1.647 5.043 1.00 0.00 C ATOM 653 O VAL A 44 2.091 2.162 5.630 1.00 0.00 O ATOM 654 CB VAL A 44 -1.197 2.433 5.333 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.845 2.947 6.728 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.304 3.303 4.732 1.00 0.00 C ATOM 0 H VAL A 44 -1.175 1.417 3.047 1.00 0.00 H new ATOM 0 HA VAL A 44 0.381 3.523 4.340 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.541 1.401 5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.728 2.903 7.366 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.057 2.327 7.156 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.498 3.978 6.659 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.186 3.263 5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.956 4.333 4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.559 2.933 3.739 1.00 0.00 H new ATOM 666 N THR A 45 1.077 0.349 4.917 1.00 0.00 N ATOM 667 CA THR A 45 2.128 -0.538 5.500 1.00 0.00 C ATOM 668 C THR A 45 3.496 -0.252 4.874 1.00 0.00 C ATOM 669 O THR A 45 4.512 -0.325 5.534 1.00 0.00 O ATOM 670 CB THR A 45 1.763 -1.997 5.239 1.00 0.00 C ATOM 671 OG1 THR A 45 0.481 -2.270 5.784 1.00 0.00 O ATOM 672 CG2 THR A 45 2.807 -2.905 5.888 1.00 0.00 C ATOM 0 H THR A 45 0.322 -0.137 4.434 1.00 0.00 H new ATOM 0 HA THR A 45 2.183 -0.344 6.571 1.00 0.00 H new ATOM 0 HB THR A 45 1.742 -2.183 4.165 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.173 -1.496 6.300 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.548 -3.947 5.703 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.788 -2.694 5.462 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.831 -2.722 6.962 1.00 0.00 H new ATOM 680 N CYS A 46 3.540 0.040 3.604 1.00 0.00 N ATOM 681 CA CYS A 46 4.861 0.290 2.958 1.00 0.00 C ATOM 682 C CYS A 46 5.272 1.756 3.121 1.00 0.00 C ATOM 683 O CYS A 46 6.336 2.159 2.691 1.00 0.00 O ATOM 684 CB CYS A 46 4.782 -0.080 1.477 1.00 0.00 C ATOM 685 SG CYS A 46 4.779 -1.886 1.312 1.00 0.00 S ATOM 0 H CYS A 46 2.729 0.116 2.990 1.00 0.00 H new ATOM 0 HA CYS A 46 5.616 -0.329 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.879 0.339 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.629 0.345 0.938 1.00 0.00 H new ATOM 690 N GLY A 47 4.462 2.554 3.757 1.00 0.00 N ATOM 691 CA GLY A 47 4.842 3.981 3.964 1.00 0.00 C ATOM 692 C GLY A 47 4.637 4.782 2.677 1.00 0.00 C ATOM 693 O GLY A 47 5.378 5.700 2.387 1.00 0.00 O ATOM 0 H GLY A 47 3.557 2.283 4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.242 4.411 4.766 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.884 4.044 4.277 1.00 0.00 H new ATOM 697 N PHE A 48 3.632 4.462 1.914 1.00 0.00 N ATOM 698 CA PHE A 48 3.381 5.231 0.667 1.00 0.00 C ATOM 699 C PHE A 48 2.164 6.117 0.895 1.00 0.00 C ATOM 700 O PHE A 48 1.885 7.024 0.138 1.00 0.00 O ATOM 701 CB PHE A 48 3.110 4.271 -0.492 1.00 0.00 C ATOM 702 CG PHE A 48 4.272 3.318 -0.678 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.556 3.645 -0.212 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.064 2.102 -1.341 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.620 2.758 -0.409 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.128 1.216 -1.534 1.00 0.00 C ATOM 707 CZ PHE A 48 6.406 1.543 -1.071 1.00 0.00 C ATOM 0 H PHE A 48 2.976 3.704 2.099 1.00 0.00 H new ATOM 0 HA PHE A 48 4.251 5.838 0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.198 3.707 -0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.946 4.837 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.722 4.582 0.299 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.079 1.848 -1.704 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.607 3.011 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.962 0.277 -2.042 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.228 0.859 -1.224 1.00 0.00 H new ATOM 717 N CYS A 49 1.446 5.864 1.952 1.00 0.00 N ATOM 718 CA CYS A 49 0.251 6.690 2.255 1.00 0.00 C ATOM 719 C CYS A 49 -0.027 6.653 3.756 1.00 0.00 C ATOM 720 O CYS A 49 0.605 5.926 4.496 1.00 0.00 O ATOM 721 CB CYS A 49 -0.957 6.145 1.499 1.00 0.00 C ATOM 722 SG CYS A 49 -2.108 7.503 1.165 1.00 0.00 S ATOM 0 H CYS A 49 1.638 5.118 2.620 1.00 0.00 H new ATOM 0 HA CYS A 49 0.436 7.718 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.639 5.683 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.450 5.370 2.086 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.140 7.048 0.519 1.00 0.00 H new