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 23 SER OG : rot 135:sc= -0.157 USER MOD Set 1.2: A 38 MET CE :methyl -127:sc= -0.404 (180deg=-4.09) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 164:sc= -3.89! (180deg=-0.291) USER MOD Set 2.2: A 17 ASN : amide:sc= -3.58! K(o=-7.5!,f=1.6) USER MOD Single : A 26 ASN : amide:sc= -5.03! C(o=-5!,f=-6.3!) USER MOD Single : A 31 ASN : amide:sc= -1.99 K(o=-2,f=-4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -130:sc= -0.076 USER MOD Single : A 49 CYS SG : rot 180:sc= -0.613 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.850 2.494 2.924 1.00 0.00 N ATOM 176 CA ALA A 13 -5.882 1.519 4.046 1.00 0.00 C ATOM 177 C ALA A 13 -5.240 0.203 3.605 1.00 0.00 C ATOM 178 O ALA A 13 -5.302 -0.175 2.452 1.00 0.00 O ATOM 179 CB ALA A 13 -7.333 1.280 4.468 1.00 0.00 C ATOM 0 HA ALA A 13 -5.323 1.917 4.892 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.360 0.565 5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.778 2.221 4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.897 0.883 3.624 1.00 0.00 H new ATOM 185 N ASP A 14 -4.629 -0.501 4.518 1.00 0.00 N ATOM 186 CA ASP A 14 -3.989 -1.796 4.157 1.00 0.00 C ATOM 187 C ASP A 14 -5.074 -2.807 3.787 1.00 0.00 C ATOM 188 O ASP A 14 -6.111 -2.872 4.415 1.00 0.00 O ATOM 189 CB ASP A 14 -3.182 -2.321 5.349 1.00 0.00 C ATOM 190 CG ASP A 14 -4.090 -2.428 6.578 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.285 -2.243 6.425 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.573 -2.692 7.651 1.00 0.00 O ATOM 0 H ASP A 14 -4.546 -0.235 5.499 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.321 -1.650 3.308 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.757 -3.297 5.112 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.347 -1.652 5.558 1.00 0.00 H new ATOM 197 N GLU A 15 -4.857 -3.593 2.766 1.00 0.00 N ATOM 198 CA GLU A 15 -5.900 -4.586 2.371 1.00 0.00 C ATOM 199 C GLU A 15 -6.141 -5.566 3.519 1.00 0.00 C ATOM 200 O GLU A 15 -5.215 -6.021 4.162 1.00 0.00 O ATOM 201 CB GLU A 15 -5.437 -5.375 1.141 1.00 0.00 C ATOM 202 CG GLU A 15 -6.364 -5.097 -0.049 1.00 0.00 C ATOM 203 CD GLU A 15 -6.712 -6.412 -0.751 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.816 -7.418 -0.071 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.880 -6.386 -1.959 1.00 0.00 O ATOM 0 H GLU A 15 -4.013 -3.592 2.194 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.820 -4.050 2.138 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.414 -5.098 0.886 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.432 -6.442 1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.274 -4.605 0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.879 -4.417 -0.749 1.00 0.00 H new ATOM 212 N LYS A 16 -7.373 -5.911 3.773 1.00 0.00 N ATOM 213 CA LYS A 16 -7.664 -6.878 4.869 1.00 0.00 C ATOM 214 C LYS A 16 -7.507 -8.304 4.336 1.00 0.00 C ATOM 215 O LYS A 16 -7.239 -9.228 5.078 1.00 0.00 O ATOM 216 CB LYS A 16 -9.100 -6.681 5.352 1.00 0.00 C ATOM 217 CG LYS A 16 -10.068 -7.099 4.245 1.00 0.00 C ATOM 218 CD LYS A 16 -11.493 -6.744 4.665 1.00 0.00 C ATOM 219 CE LYS A 16 -12.485 -7.402 3.707 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.255 -6.886 2.329 1.00 0.00 N ATOM 0 H LYS A 16 -8.190 -5.566 3.270 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.973 -6.712 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.278 -7.273 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.265 -5.638 5.621 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.814 -6.594 3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.987 -8.170 4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.678 -7.081 5.685 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.627 -5.662 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.364 -8.485 3.727 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.507 -7.190 4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.724 -7.510 1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.646 -5.926 2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.234 -6.862 2.133 1.00 0.00 H new ATOM 234 N ASN A 17 -7.689 -8.489 3.055 1.00 0.00 N ATOM 235 CA ASN A 17 -7.569 -9.857 2.470 1.00 0.00 C ATOM 236 C ASN A 17 -6.130 -10.126 2.027 1.00 0.00 C ATOM 237 O ASN A 17 -5.783 -11.232 1.658 1.00 0.00 O ATOM 238 CB ASN A 17 -8.506 -9.963 1.264 1.00 0.00 C ATOM 239 CG ASN A 17 -9.935 -9.671 1.718 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.417 -10.266 2.661 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.632 -8.762 1.095 1.00 0.00 N ATOM 0 H ASN A 17 -7.916 -7.751 2.388 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.842 -10.595 3.224 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.205 -9.257 0.490 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.446 -10.960 0.827 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.582 -8.550 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.227 -8.263 0.303 1.00 0.00 H new ATOM 248 N PHE A 18 -5.280 -9.135 2.066 1.00 0.00 N ATOM 249 CA PHE A 18 -3.866 -9.355 1.653 1.00 0.00 C ATOM 250 C PHE A 18 -2.971 -9.304 2.894 1.00 0.00 C ATOM 251 O PHE A 18 -3.070 -8.404 3.704 1.00 0.00 O ATOM 252 CB PHE A 18 -3.444 -8.266 0.666 1.00 0.00 C ATOM 253 CG PHE A 18 -2.084 -8.595 0.100 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.976 -9.438 -1.012 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.933 -8.049 0.679 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.714 -9.739 -1.541 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.326 -8.348 0.151 1.00 0.00 C ATOM 258 CZ PHE A 18 0.435 -9.192 -0.961 1.00 0.00 C ATOM 0 H PHE A 18 -5.504 -8.186 2.365 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.769 -10.328 1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.175 -8.188 -0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.416 -7.298 1.167 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.864 -9.856 -1.462 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.018 -7.396 1.535 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.629 -10.393 -2.396 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.214 -7.928 0.600 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.408 -9.421 -1.371 1.00 0.00 H new ATOM 268 N ASP A 19 -2.105 -10.266 3.052 1.00 0.00 N ATOM 269 CA ASP A 19 -1.208 -10.276 4.243 1.00 0.00 C ATOM 270 C ASP A 19 -0.066 -9.278 4.031 1.00 0.00 C ATOM 271 O ASP A 19 1.002 -9.629 3.569 1.00 0.00 O ATOM 272 CB ASP A 19 -0.641 -11.684 4.439 1.00 0.00 C ATOM 273 CG ASP A 19 -1.783 -12.658 4.743 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.889 -12.193 4.966 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.532 -13.854 4.744 1.00 0.00 O ATOM 0 H ASP A 19 -1.979 -11.047 2.408 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.772 -9.989 5.130 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.108 -12.001 3.543 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.080 -11.686 5.256 1.00 0.00 H new ATOM 280 N CYS A 20 -0.288 -8.034 4.362 1.00 0.00 N ATOM 281 CA CYS A 20 0.776 -7.004 4.183 1.00 0.00 C ATOM 282 C CYS A 20 1.909 -7.276 5.168 1.00 0.00 C ATOM 283 O CYS A 20 3.070 -7.077 4.871 1.00 0.00 O ATOM 284 CB CYS A 20 0.184 -5.623 4.459 1.00 0.00 C ATOM 285 SG CYS A 20 -1.370 -5.445 3.546 1.00 0.00 S ATOM 0 H CYS A 20 -1.164 -7.686 4.750 1.00 0.00 H new ATOM 0 HA CYS A 20 1.162 -7.042 3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.008 -5.497 5.527 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.887 -4.846 4.158 1.00 0.00 H new ATOM 290 N ARG A 21 1.576 -7.731 6.340 1.00 0.00 N ATOM 291 CA ARG A 21 2.621 -8.026 7.355 1.00 0.00 C ATOM 292 C ARG A 21 3.601 -9.031 6.751 1.00 0.00 C ATOM 293 O ARG A 21 4.802 -8.917 6.891 1.00 0.00 O ATOM 294 CB ARG A 21 1.940 -8.635 8.582 1.00 0.00 C ATOM 295 CG ARG A 21 2.839 -8.501 9.814 1.00 0.00 C ATOM 296 CD ARG A 21 3.964 -9.535 9.764 1.00 0.00 C ATOM 297 NE ARG A 21 4.670 -9.548 11.076 1.00 0.00 N ATOM 298 CZ ARG A 21 5.431 -8.542 11.419 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.613 -7.544 10.596 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.014 -8.535 12.584 1.00 0.00 N ATOM 0 H ARG A 21 0.618 -7.913 6.641 1.00 0.00 H new ATOM 0 HA ARG A 21 3.156 -7.122 7.646 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.988 -8.136 8.763 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.719 -9.686 8.398 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.260 -7.497 9.858 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.249 -8.639 10.720 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.558 -10.523 9.545 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.663 -9.293 8.963 1.00 0.00 H new ATOM 0 HE ARG A 21 4.560 -10.342 11.707 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.161 -7.548 9.682 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.208 -6.761 10.868 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.877 -9.314 13.228 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.608 -7.750 12.852 1.00 0.00 H new ATOM 314 N ARG A 22 3.081 -10.011 6.067 1.00 0.00 N ATOM 315 CA ARG A 22 3.951 -11.032 5.432 1.00 0.00 C ATOM 316 C ARG A 22 4.738 -10.395 4.286 1.00 0.00 C ATOM 317 O ARG A 22 5.930 -10.577 4.161 1.00 0.00 O ATOM 318 CB ARG A 22 3.073 -12.157 4.887 1.00 0.00 C ATOM 319 CG ARG A 22 3.731 -12.769 3.652 1.00 0.00 C ATOM 320 CD ARG A 22 3.034 -14.082 3.290 1.00 0.00 C ATOM 321 NE ARG A 22 3.649 -14.645 2.054 1.00 0.00 N ATOM 322 CZ ARG A 22 3.359 -14.127 0.891 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.537 -13.117 0.819 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.892 -14.613 -0.197 1.00 0.00 N ATOM 0 H ARG A 22 2.081 -10.147 5.921 1.00 0.00 H new ATOM 0 HA ARG A 22 4.651 -11.431 6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.928 -12.921 5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.086 -11.771 4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.673 -12.073 2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.789 -12.949 3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.125 -14.793 4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.969 -13.910 3.134 1.00 0.00 H new ATOM 0 HE ARG A 22 4.294 -15.432 2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.123 -12.735 1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.308 -12.710 -0.088 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.538 -15.401 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.663 -14.205 -1.103 1.00 0.00 H new ATOM 338 N SER A 23 4.074 -9.652 3.448 1.00 0.00 N ATOM 339 CA SER A 23 4.784 -9.005 2.315 1.00 0.00 C ATOM 340 C SER A 23 5.730 -7.935 2.864 1.00 0.00 C ATOM 341 O SER A 23 6.803 -7.708 2.340 1.00 0.00 O ATOM 342 CB SER A 23 3.764 -8.356 1.380 1.00 0.00 C ATOM 343 OG SER A 23 3.185 -7.229 2.025 1.00 0.00 O ATOM 0 H SER A 23 3.072 -9.466 3.499 1.00 0.00 H new ATOM 0 HA SER A 23 5.355 -9.751 1.763 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.247 -8.050 0.452 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.989 -9.075 1.114 1.00 0.00 H new ATOM 0 HG SER A 23 3.150 -6.476 1.399 1.00 0.00 H new ATOM 349 N LEU A 24 5.334 -7.274 3.917 1.00 0.00 N ATOM 350 CA LEU A 24 6.199 -6.213 4.505 1.00 0.00 C ATOM 351 C LEU A 24 7.493 -6.821 5.049 1.00 0.00 C ATOM 352 O LEU A 24 8.573 -6.343 4.772 1.00 0.00 O ATOM 353 CB LEU A 24 5.448 -5.532 5.650 1.00 0.00 C ATOM 354 CG LEU A 24 6.337 -4.456 6.277 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.436 -3.255 5.337 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.739 -4.010 7.610 1.00 0.00 C ATOM 0 H LEU A 24 4.446 -7.424 4.397 1.00 0.00 H new ATOM 0 HA LEU A 24 6.446 -5.487 3.730 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.526 -5.085 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.165 -6.269 6.402 1.00 0.00 H new ATOM 0 HG LEU A 24 7.333 -4.867 6.444 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.070 -2.491 5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.868 -3.571 4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.441 -2.845 5.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.373 -3.244 8.055 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.741 -3.603 7.443 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.675 -4.864 8.284 1.00 0.00 H new ATOM 368 N ARG A 25 7.395 -7.863 5.826 1.00 0.00 N ATOM 369 CA ARG A 25 8.630 -8.483 6.385 1.00 0.00 C ATOM 370 C ARG A 25 9.426 -9.127 5.254 1.00 0.00 C ATOM 371 O ARG A 25 10.631 -9.266 5.329 1.00 0.00 O ATOM 372 CB ARG A 25 8.257 -9.544 7.422 1.00 0.00 C ATOM 373 CG ARG A 25 7.474 -10.667 6.746 1.00 0.00 C ATOM 374 CD ARG A 25 6.962 -11.641 7.804 1.00 0.00 C ATOM 375 NE ARG A 25 6.239 -12.763 7.143 1.00 0.00 N ATOM 376 CZ ARG A 25 6.902 -13.665 6.474 1.00 0.00 C ATOM 377 NH1 ARG A 25 8.196 -13.563 6.345 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.268 -14.664 5.927 1.00 0.00 N ATOM 0 H ARG A 25 6.519 -8.310 6.097 1.00 0.00 H new ATOM 0 HA ARG A 25 9.235 -7.714 6.867 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.157 -9.944 7.888 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.659 -9.097 8.216 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.638 -10.253 6.183 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.111 -11.190 6.033 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.795 -12.028 8.390 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.297 -11.125 8.497 1.00 0.00 H new ATOM 0 HE ARG A 25 5.223 -12.826 7.214 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.690 -12.777 6.768 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.714 -14.269 5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.255 -14.739 6.023 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.785 -15.371 5.403 1.00 0.00 H new ATOM 392 N ASN A 26 8.762 -9.513 4.203 1.00 0.00 N ATOM 393 CA ASN A 26 9.478 -10.138 3.062 1.00 0.00 C ATOM 394 C ASN A 26 10.204 -9.050 2.277 1.00 0.00 C ATOM 395 O ASN A 26 10.890 -9.314 1.312 1.00 0.00 O ATOM 396 CB ASN A 26 8.462 -10.822 2.150 1.00 0.00 C ATOM 397 CG ASN A 26 7.846 -12.013 2.879 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.459 -12.590 3.754 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.646 -12.406 2.557 1.00 0.00 N ATOM 0 H ASN A 26 7.753 -9.422 4.086 1.00 0.00 H new ATOM 0 HA ASN A 26 10.196 -10.871 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.683 -10.116 1.861 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.947 -11.155 1.232 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.222 -13.198 3.040 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.131 -11.922 1.822 1.00 0.00 H new ATOM 406 N GLY A 27 10.052 -7.825 2.692 1.00 0.00 N ATOM 407 CA GLY A 27 10.724 -6.704 1.980 1.00 0.00 C ATOM 408 C GLY A 27 9.915 -6.332 0.738 1.00 0.00 C ATOM 409 O GLY A 27 10.428 -5.758 -0.202 1.00 0.00 O ATOM 0 H GLY A 27 9.489 -7.550 3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.814 -5.841 2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.735 -6.994 1.695 1.00 0.00 H new ATOM 413 N ASP A 28 8.651 -6.655 0.725 1.00 0.00 N ATOM 414 CA ASP A 28 7.810 -6.321 -0.459 1.00 0.00 C ATOM 415 C ASP A 28 7.846 -4.814 -0.707 1.00 0.00 C ATOM 416 O ASP A 28 7.922 -4.363 -1.833 1.00 0.00 O ATOM 417 CB ASP A 28 6.375 -6.765 -0.196 1.00 0.00 C ATOM 418 CG ASP A 28 5.551 -6.585 -1.467 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.561 -5.490 -2.002 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.927 -7.546 -1.888 1.00 0.00 O ATOM 0 H ASP A 28 8.165 -7.135 1.482 1.00 0.00 H new ATOM 0 HA ASP A 28 8.196 -6.836 -1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.357 -7.809 0.118 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.944 -6.180 0.616 1.00 0.00 H new ATOM 425 N CYS A 29 7.805 -4.030 0.333 1.00 0.00 N ATOM 426 CA CYS A 29 7.851 -2.555 0.150 1.00 0.00 C ATOM 427 C CYS A 29 9.202 -2.187 -0.470 1.00 0.00 C ATOM 428 O CYS A 29 9.375 -1.125 -1.034 1.00 0.00 O ATOM 429 CB CYS A 29 7.715 -1.874 1.514 1.00 0.00 C ATOM 430 SG CYS A 29 6.292 -2.561 2.399 1.00 0.00 S ATOM 0 H CYS A 29 7.742 -4.347 1.300 1.00 0.00 H new ATOM 0 HA CYS A 29 7.039 -2.228 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.624 -2.021 2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.590 -0.799 1.384 1.00 0.00 H new ATOM 435 N ASP A 30 10.165 -3.062 -0.349 1.00 0.00 N ATOM 436 CA ASP A 30 11.522 -2.783 -0.901 1.00 0.00 C ATOM 437 C ASP A 30 11.686 -3.406 -2.293 1.00 0.00 C ATOM 438 O ASP A 30 12.741 -3.326 -2.892 1.00 0.00 O ATOM 439 CB ASP A 30 12.564 -3.384 0.043 1.00 0.00 C ATOM 440 CG ASP A 30 12.499 -2.664 1.391 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.848 -1.633 1.459 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.099 -3.155 2.332 1.00 0.00 O ATOM 0 H ASP A 30 10.068 -3.966 0.113 1.00 0.00 H new ATOM 0 HA ASP A 30 11.655 -1.705 -0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.378 -4.450 0.177 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.561 -3.286 -0.387 1.00 0.00 H new ATOM 447 N ASN A 31 10.667 -4.032 -2.811 1.00 0.00 N ATOM 448 CA ASN A 31 10.787 -4.660 -4.155 1.00 0.00 C ATOM 449 C ASN A 31 10.099 -3.779 -5.195 1.00 0.00 C ATOM 450 O ASN A 31 8.903 -3.581 -5.162 1.00 0.00 O ATOM 451 CB ASN A 31 10.111 -6.027 -4.117 1.00 0.00 C ATOM 452 CG ASN A 31 10.500 -6.845 -5.345 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.156 -6.352 -6.241 1.00 0.00 O ATOM 454 ND2 ASN A 31 10.117 -8.089 -5.418 1.00 0.00 N ATOM 0 H ASN A 31 9.757 -4.136 -2.362 1.00 0.00 H new ATOM 0 HA ASN A 31 11.838 -4.771 -4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.401 -6.559 -3.211 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.029 -5.904 -4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.368 -8.653 -6.230 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.566 -8.498 -4.663 1.00 0.00 H new ATOM 461 N ASP A 32 10.847 -3.250 -6.121 1.00 0.00 N ATOM 462 CA ASP A 32 10.230 -2.381 -7.161 1.00 0.00 C ATOM 463 C ASP A 32 9.132 -3.161 -7.882 1.00 0.00 C ATOM 464 O ASP A 32 8.138 -2.608 -8.305 1.00 0.00 O ATOM 465 CB ASP A 32 11.297 -1.943 -8.165 1.00 0.00 C ATOM 466 CG ASP A 32 12.318 -1.043 -7.467 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.048 -0.631 -6.350 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.354 -0.783 -8.058 1.00 0.00 O ATOM 0 H ASP A 32 11.855 -3.381 -6.203 1.00 0.00 H new ATOM 0 HA ASP A 32 9.800 -1.497 -6.690 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.795 -2.816 -8.586 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.833 -1.409 -8.994 1.00 0.00 H new ATOM 473 N ASP A 33 9.310 -4.444 -8.035 1.00 0.00 N ATOM 474 CA ASP A 33 8.282 -5.263 -8.736 1.00 0.00 C ATOM 475 C ASP A 33 7.010 -5.355 -7.889 1.00 0.00 C ATOM 476 O ASP A 33 5.940 -5.619 -8.398 1.00 0.00 O ATOM 477 CB ASP A 33 8.832 -6.670 -8.991 1.00 0.00 C ATOM 478 CG ASP A 33 7.904 -7.412 -9.957 1.00 0.00 C ATOM 479 OD1 ASP A 33 8.091 -7.271 -11.155 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.020 -8.105 -9.480 1.00 0.00 O ATOM 0 H ASP A 33 10.124 -4.961 -7.704 1.00 0.00 H new ATOM 0 HA ASP A 33 8.040 -4.788 -9.687 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.837 -6.609 -9.409 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.910 -7.218 -8.052 1.00 0.00 H new ATOM 485 N LYS A 34 7.112 -5.158 -6.598 1.00 0.00 N ATOM 486 CA LYS A 34 5.895 -5.256 -5.740 1.00 0.00 C ATOM 487 C LYS A 34 5.523 -3.871 -5.206 1.00 0.00 C ATOM 488 O LYS A 34 4.541 -3.708 -4.507 1.00 0.00 O ATOM 489 CB LYS A 34 6.178 -6.185 -4.562 1.00 0.00 C ATOM 490 CG LYS A 34 6.804 -7.483 -5.077 1.00 0.00 C ATOM 491 CD LYS A 34 6.725 -8.551 -3.986 1.00 0.00 C ATOM 492 CE LYS A 34 7.422 -9.827 -4.466 1.00 0.00 C ATOM 493 NZ LYS A 34 8.140 -10.461 -3.323 1.00 0.00 N ATOM 0 H LYS A 34 7.978 -4.936 -6.106 1.00 0.00 H new ATOM 0 HA LYS A 34 5.070 -5.650 -6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.851 -5.699 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.254 -6.402 -4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.282 -7.822 -5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.843 -7.312 -5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.197 -8.188 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.683 -8.762 -3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.690 -10.521 -4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.125 -9.592 -5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.614 -11.328 -3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.849 -9.799 -2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.459 -10.699 -2.574 1.00 0.00 H new ATOM 507 N LEU A 35 6.297 -2.873 -5.525 1.00 0.00 N ATOM 508 CA LEU A 35 5.982 -1.507 -5.032 1.00 0.00 C ATOM 509 C LEU A 35 4.570 -1.122 -5.474 1.00 0.00 C ATOM 510 O LEU A 35 3.793 -0.593 -4.705 1.00 0.00 O ATOM 511 CB LEU A 35 6.996 -0.512 -5.601 1.00 0.00 C ATOM 512 CG LEU A 35 8.232 -0.451 -4.700 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.256 0.510 -5.310 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.822 0.054 -3.313 1.00 0.00 C ATOM 0 H LEU A 35 7.133 -2.945 -6.105 1.00 0.00 H new ATOM 0 HA LEU A 35 6.036 -1.488 -3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.285 -0.811 -6.609 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.543 0.477 -5.679 1.00 0.00 H new ATOM 0 HG LEU A 35 8.672 -1.444 -4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.138 0.556 -4.671 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.543 0.155 -6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.817 1.504 -5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.700 0.099 -2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.386 1.049 -3.402 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.088 -0.626 -2.880 1.00 0.00 H new ATOM 526 N LEU A 36 4.222 -1.396 -6.702 1.00 0.00 N ATOM 527 CA LEU A 36 2.852 -1.056 -7.165 1.00 0.00 C ATOM 528 C LEU A 36 1.843 -1.929 -6.414 1.00 0.00 C ATOM 529 O LEU A 36 0.774 -1.487 -6.048 1.00 0.00 O ATOM 530 CB LEU A 36 2.726 -1.305 -8.671 1.00 0.00 C ATOM 531 CG LEU A 36 1.336 -0.863 -9.142 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.448 -0.169 -10.499 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.426 -2.088 -9.273 1.00 0.00 C ATOM 0 H LEU A 36 4.824 -1.837 -7.398 1.00 0.00 H new ATOM 0 HA LEU A 36 2.654 -0.003 -6.967 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.497 -0.753 -9.208 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.878 -2.362 -8.891 1.00 0.00 H new ATOM 0 HG LEU A 36 0.914 -0.170 -8.414 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.458 0.144 -10.831 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.093 0.705 -10.409 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.873 -0.860 -11.227 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.562 -1.773 -9.608 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.851 -2.781 -9.999 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.341 -2.583 -8.306 1.00 0.00 H new ATOM 545 N GLU A 37 2.183 -3.169 -6.177 1.00 0.00 N ATOM 546 CA GLU A 37 1.247 -4.072 -5.450 1.00 0.00 C ATOM 547 C GLU A 37 0.980 -3.501 -4.059 1.00 0.00 C ATOM 548 O GLU A 37 -0.130 -3.516 -3.574 1.00 0.00 O ATOM 549 CB GLU A 37 1.880 -5.461 -5.308 1.00 0.00 C ATOM 550 CG GLU A 37 2.201 -6.019 -6.697 1.00 0.00 C ATOM 551 CD GLU A 37 2.714 -7.455 -6.574 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.939 -7.892 -5.459 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.878 -8.093 -7.602 1.00 0.00 O ATOM 0 H GLU A 37 3.068 -3.594 -6.456 1.00 0.00 H new ATOM 0 HA GLU A 37 0.313 -4.152 -6.006 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.789 -5.399 -4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.199 -6.131 -4.783 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.309 -5.994 -7.324 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.951 -5.396 -7.185 1.00 0.00 H new ATOM 560 N MET A 38 1.992 -2.991 -3.418 1.00 0.00 N ATOM 561 CA MET A 38 1.803 -2.412 -2.060 1.00 0.00 C ATOM 562 C MET A 38 1.019 -1.106 -2.158 1.00 0.00 C ATOM 563 O MET A 38 0.095 -0.868 -1.406 1.00 0.00 O ATOM 564 CB MET A 38 3.170 -2.138 -1.447 1.00 0.00 C ATOM 565 CG MET A 38 3.894 -3.462 -1.230 1.00 0.00 C ATOM 566 SD MET A 38 3.006 -4.434 0.011 1.00 0.00 S ATOM 567 CE MET A 38 2.303 -5.650 -1.131 1.00 0.00 C ATOM 0 H MET A 38 2.946 -2.950 -3.777 1.00 0.00 H new ATOM 0 HA MET A 38 1.248 -3.114 -1.437 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.754 -1.493 -2.104 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.058 -1.611 -0.500 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.953 -4.015 -2.167 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.917 -3.280 -0.902 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.224 -5.703 -0.987 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.518 -5.352 -2.157 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.744 -6.628 -0.938 1.00 0.00 H new ATOM 577 N GLY A 39 1.368 -0.265 -3.089 1.00 0.00 N ATOM 578 CA GLY A 39 0.625 1.013 -3.238 1.00 0.00 C ATOM 579 C GLY A 39 -0.847 0.684 -3.455 1.00 0.00 C ATOM 580 O GLY A 39 -1.728 1.447 -3.116 1.00 0.00 O ATOM 0 H GLY A 39 2.132 -0.407 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.750 1.631 -2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.015 1.584 -4.080 1.00 0.00 H new ATOM 584 N TYR A 40 -1.110 -0.457 -4.029 1.00 0.00 N ATOM 585 CA TYR A 40 -2.514 -0.864 -4.289 1.00 0.00 C ATOM 586 C TYR A 40 -3.047 -1.733 -3.141 1.00 0.00 C ATOM 587 O TYR A 40 -4.093 -1.463 -2.584 1.00 0.00 O ATOM 588 CB TYR A 40 -2.564 -1.664 -5.592 1.00 0.00 C ATOM 589 CG TYR A 40 -3.949 -2.219 -5.776 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.275 -3.463 -5.230 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.910 -1.490 -6.484 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.564 -3.981 -5.390 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.199 -2.009 -6.648 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.526 -3.254 -6.098 1.00 0.00 C ATOM 595 OH TYR A 40 -7.798 -3.765 -6.255 1.00 0.00 O ATOM 0 H TYR A 40 -0.404 -1.129 -4.331 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.134 0.029 -4.367 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.300 -1.026 -6.435 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.835 -2.474 -5.564 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.531 -4.025 -4.684 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.657 -0.527 -6.904 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.816 -4.942 -4.967 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.941 -1.450 -7.198 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.343 -3.134 -6.771 1.00 0.00 H new ATOM 605 N TYR A 41 -2.350 -2.784 -2.796 1.00 0.00 N ATOM 606 CA TYR A 41 -2.830 -3.680 -1.705 1.00 0.00 C ATOM 607 C TYR A 41 -2.495 -3.100 -0.330 1.00 0.00 C ATOM 608 O TYR A 41 -3.339 -3.042 0.543 1.00 0.00 O ATOM 609 CB TYR A 41 -2.170 -5.055 -1.847 1.00 0.00 C ATOM 610 CG TYR A 41 -2.722 -5.761 -3.063 1.00 0.00 C ATOM 611 CD1 TYR A 41 -4.022 -6.277 -3.040 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.934 -5.905 -4.214 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.535 -6.936 -4.163 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.450 -6.562 -5.337 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.751 -7.077 -5.312 1.00 0.00 C ATOM 616 OH TYR A 41 -4.260 -7.727 -6.419 1.00 0.00 O ATOM 0 H TYR A 41 -1.467 -3.060 -3.225 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.913 -3.772 -1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.090 -4.943 -1.939 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.354 -5.651 -0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.631 -6.167 -2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.929 -5.509 -4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.538 -7.336 -4.142 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.843 -6.672 -6.224 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.587 -7.737 -7.131 1.00 0.00 H new ATOM 626 N CYS A 42 -1.278 -2.686 -0.107 1.00 0.00 N ATOM 627 CA CYS A 42 -0.937 -2.140 1.236 1.00 0.00 C ATOM 628 C CYS A 42 -0.124 -0.851 1.113 1.00 0.00 C ATOM 629 O CYS A 42 1.058 -0.828 1.401 1.00 0.00 O ATOM 630 CB CYS A 42 -0.128 -3.174 2.015 1.00 0.00 C ATOM 631 SG CYS A 42 -0.801 -4.822 1.713 1.00 0.00 S ATOM 0 H CYS A 42 -0.516 -2.701 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.865 -1.916 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.918 -3.136 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.159 -2.947 3.081 1.00 0.00 H new ATOM 636 N PRO A 43 -0.755 0.219 0.716 1.00 0.00 N ATOM 637 CA PRO A 43 -0.081 1.542 0.581 1.00 0.00 C ATOM 638 C PRO A 43 0.287 2.116 1.950 1.00 0.00 C ATOM 639 O PRO A 43 1.286 2.785 2.112 1.00 0.00 O ATOM 640 CB PRO A 43 -1.133 2.418 -0.099 1.00 0.00 C ATOM 641 CG PRO A 43 -2.440 1.792 0.248 1.00 0.00 C ATOM 642 CD PRO A 43 -2.180 0.291 0.358 1.00 0.00 C ATOM 0 HA PRO A 43 0.852 1.479 0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.081 3.446 0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.984 2.448 -1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.825 2.190 1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.187 2.002 -0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.809 -0.171 1.118 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.385 -0.223 -0.581 1.00 0.00 H new ATOM 650 N VAL A 44 -0.525 1.848 2.936 1.00 0.00 N ATOM 651 CA VAL A 44 -0.240 2.360 4.305 1.00 0.00 C ATOM 652 C VAL A 44 0.854 1.504 4.950 1.00 0.00 C ATOM 653 O VAL A 44 1.752 2.005 5.595 1.00 0.00 O ATOM 654 CB VAL A 44 -1.517 2.278 5.147 1.00 0.00 C ATOM 655 CG1 VAL A 44 -1.231 2.759 6.569 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.603 3.162 4.527 1.00 0.00 C ATOM 0 H VAL A 44 -1.377 1.294 2.851 1.00 0.00 H new ATOM 0 HA VAL A 44 0.096 3.395 4.249 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.858 1.243 5.173 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.142 2.699 7.164 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.462 2.130 7.018 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.884 3.792 6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.510 3.101 5.129 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.257 4.195 4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.816 2.820 3.514 1.00 0.00 H new ATOM 666 N THR A 45 0.772 0.212 4.782 1.00 0.00 N ATOM 667 CA THR A 45 1.789 -0.700 5.387 1.00 0.00 C ATOM 668 C THR A 45 3.186 -0.397 4.845 1.00 0.00 C ATOM 669 O THR A 45 4.165 -0.472 5.560 1.00 0.00 O ATOM 670 CB THR A 45 1.437 -2.149 5.047 1.00 0.00 C ATOM 671 OG1 THR A 45 0.116 -2.435 5.485 1.00 0.00 O ATOM 672 CG2 THR A 45 2.426 -3.088 5.737 1.00 0.00 C ATOM 0 H THR A 45 0.039 -0.256 4.248 1.00 0.00 H new ATOM 0 HA THR A 45 1.786 -0.547 6.466 1.00 0.00 H new ATOM 0 HB THR A 45 1.495 -2.294 3.968 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.117 -3.265 6.006 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.176 -4.121 5.495 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.437 -2.869 5.392 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.372 -2.944 6.816 1.00 0.00 H new ATOM 680 N CYS A 46 3.299 -0.087 3.585 1.00 0.00 N ATOM 681 CA CYS A 46 4.648 0.185 3.014 1.00 0.00 C ATOM 682 C CYS A 46 5.034 1.654 3.217 1.00 0.00 C ATOM 683 O CYS A 46 6.123 2.066 2.874 1.00 0.00 O ATOM 684 CB CYS A 46 4.646 -0.164 1.526 1.00 0.00 C ATOM 685 SG CYS A 46 4.688 -1.965 1.330 1.00 0.00 S ATOM 0 H CYS A 46 2.522 -0.010 2.929 1.00 0.00 H new ATOM 0 HA CYS A 46 5.385 -0.431 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.756 0.244 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.508 0.287 1.034 1.00 0.00 H new ATOM 690 N GLY A 47 4.165 2.439 3.793 1.00 0.00 N ATOM 691 CA GLY A 47 4.499 3.872 4.046 1.00 0.00 C ATOM 692 C GLY A 47 4.340 4.709 2.774 1.00 0.00 C ATOM 693 O GLY A 47 5.093 5.634 2.537 1.00 0.00 O ATOM 0 H GLY A 47 3.236 2.150 4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.851 4.267 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.523 3.951 4.411 1.00 0.00 H new ATOM 697 N PHE A 48 3.358 4.423 1.963 1.00 0.00 N ATOM 698 CA PHE A 48 3.158 5.240 0.732 1.00 0.00 C ATOM 699 C PHE A 48 1.941 6.130 0.943 1.00 0.00 C ATOM 700 O PHE A 48 1.724 7.092 0.235 1.00 0.00 O ATOM 701 CB PHE A 48 2.914 4.331 -0.470 1.00 0.00 C ATOM 702 CG PHE A 48 4.058 3.356 -0.626 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.331 3.658 -0.119 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.844 2.149 -1.299 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.382 2.751 -0.287 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.896 1.242 -1.463 1.00 0.00 C ATOM 707 CZ PHE A 48 6.163 1.544 -0.959 1.00 0.00 C ATOM 0 H PHE A 48 2.690 3.664 2.098 1.00 0.00 H new ATOM 0 HA PHE A 48 4.047 5.842 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.978 3.787 -0.340 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.812 4.931 -1.374 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.499 4.590 0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.865 1.917 -1.693 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.363 2.982 0.102 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.729 0.308 -1.979 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.975 0.844 -1.088 1.00 0.00 H new ATOM 717 N CYS A 49 1.155 5.816 1.929 1.00 0.00 N ATOM 718 CA CYS A 49 -0.049 6.633 2.220 1.00 0.00 C ATOM 719 C CYS A 49 -0.035 7.027 3.697 1.00 0.00 C ATOM 720 O CYS A 49 0.771 6.544 4.469 1.00 0.00 O ATOM 721 CB CYS A 49 -1.308 5.822 1.918 1.00 0.00 C ATOM 722 SG CYS A 49 -1.799 6.073 0.194 1.00 0.00 S ATOM 0 H CYS A 49 1.297 5.021 2.552 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.045 7.528 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.123 4.764 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.116 6.126 2.584 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.869 5.379 -0.058 1.00 0.00 H new