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+ 158:sc= -4.67! (180deg=-0.43) USER MOD Set 1.2: A 17 ASN : amide:sc= -3.95! K(o=-8.6!,f=2.1) USER MOD Single : A 23 SER OG : rot -157:sc= 1.5 USER MOD Single : A 26 ASN : amide:sc= -4.46! C(o=-4.5!,f=-3.8!) USER MOD Single : A 31 ASN : amide:sc= -4.24! C(o=-4.2!,f=-5!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -126:sc= -0.856 (180deg=-7.98!) 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 -20:sc= -2.68! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.765 2.743 3.180 1.00 0.00 N ATOM 176 CA ALA A 13 -5.823 1.694 4.236 1.00 0.00 C ATOM 177 C ALA A 13 -5.175 0.408 3.726 1.00 0.00 C ATOM 178 O ALA A 13 -5.224 0.102 2.553 1.00 0.00 O ATOM 179 CB ALA A 13 -7.280 1.421 4.602 1.00 0.00 C ATOM 0 HA ALA A 13 -5.284 2.041 5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.323 0.653 5.375 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.739 2.337 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.819 1.078 3.719 1.00 0.00 H new ATOM 185 N ASP A 14 -4.585 -0.358 4.599 1.00 0.00 N ATOM 186 CA ASP A 14 -3.958 -1.630 4.155 1.00 0.00 C ATOM 187 C ASP A 14 -5.059 -2.628 3.798 1.00 0.00 C ATOM 188 O ASP A 14 -6.050 -2.748 4.491 1.00 0.00 O ATOM 189 CB ASP A 14 -3.103 -2.210 5.282 1.00 0.00 C ATOM 190 CG ASP A 14 -1.913 -1.292 5.558 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.448 -0.660 4.624 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.485 -1.240 6.699 1.00 0.00 O ATOM 0 H ASP A 14 -4.510 -0.159 5.597 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.327 -1.439 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.704 -2.322 6.185 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.750 -3.204 5.008 1.00 0.00 H new ATOM 197 N GLU A 15 -4.899 -3.342 2.722 1.00 0.00 N ATOM 198 CA GLU A 15 -5.939 -4.327 2.321 1.00 0.00 C ATOM 199 C GLU A 15 -6.096 -5.387 3.410 1.00 0.00 C ATOM 200 O GLU A 15 -5.135 -5.856 3.986 1.00 0.00 O ATOM 201 CB GLU A 15 -5.521 -4.998 1.015 1.00 0.00 C ATOM 202 CG GLU A 15 -6.265 -4.352 -0.156 1.00 0.00 C ATOM 203 CD GLU A 15 -6.262 -2.828 -0.007 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.412 -2.317 0.699 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.115 -2.196 -0.607 1.00 0.00 O ATOM 0 H GLU A 15 -4.092 -3.286 2.101 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.890 -3.812 2.182 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.445 -4.901 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.742 -6.065 1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.792 -4.634 -1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.291 -4.719 -0.192 1.00 0.00 H new ATOM 212 N LYS A 16 -7.311 -5.763 3.694 1.00 0.00 N ATOM 213 CA LYS A 16 -7.556 -6.789 4.743 1.00 0.00 C ATOM 214 C LYS A 16 -7.409 -8.187 4.144 1.00 0.00 C ATOM 215 O LYS A 16 -7.139 -9.147 4.838 1.00 0.00 O ATOM 216 CB LYS A 16 -8.973 -6.610 5.282 1.00 0.00 C ATOM 217 CG LYS A 16 -9.982 -6.964 4.190 1.00 0.00 C ATOM 218 CD LYS A 16 -11.388 -6.647 4.691 1.00 0.00 C ATOM 219 CE LYS A 16 -12.415 -7.287 3.760 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.169 -6.829 2.364 1.00 0.00 N ATOM 0 H LYS A 16 -8.150 -5.401 3.241 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.832 -6.672 5.550 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.125 -7.247 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.122 -5.581 5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.769 -6.398 3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.903 -8.020 3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.517 -7.022 5.706 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.538 -5.568 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.346 -8.373 3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.424 -7.015 4.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.587 -7.509 1.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.604 -5.895 2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.145 -6.763 2.196 1.00 0.00 H new ATOM 234 N ASN A 17 -7.590 -8.313 2.860 1.00 0.00 N ATOM 235 CA ASN A 17 -7.462 -9.654 2.227 1.00 0.00 C ATOM 236 C ASN A 17 -6.001 -9.922 1.853 1.00 0.00 C ATOM 237 O ASN A 17 -5.650 -11.002 1.422 1.00 0.00 O ATOM 238 CB ASN A 17 -8.322 -9.691 0.963 1.00 0.00 C ATOM 239 CG ASN A 17 -9.777 -9.378 1.325 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.398 -10.106 2.074 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.347 -8.311 0.830 1.00 0.00 N ATOM 0 H ASN A 17 -7.820 -7.549 2.224 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.795 -10.418 2.930 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.953 -8.966 0.238 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.256 -10.673 0.494 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.313 -8.090 1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.826 -7.700 0.201 1.00 0.00 H new ATOM 248 N PHE A 18 -5.149 -8.943 2.004 1.00 0.00 N ATOM 249 CA PHE A 18 -3.712 -9.139 1.647 1.00 0.00 C ATOM 250 C PHE A 18 -2.861 -9.129 2.920 1.00 0.00 C ATOM 251 O PHE A 18 -3.018 -8.283 3.777 1.00 0.00 O ATOM 252 CB PHE A 18 -3.268 -8.003 0.717 1.00 0.00 C ATOM 253 CG PHE A 18 -1.900 -8.307 0.160 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.759 -7.877 0.842 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.772 -9.015 -1.041 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.509 -8.154 0.327 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.501 -9.292 -1.557 1.00 0.00 C ATOM 258 CZ PHE A 18 0.640 -8.863 -0.872 1.00 0.00 C ATOM 0 H PHE A 18 -5.385 -8.016 2.359 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.585 -10.096 1.141 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.984 -7.885 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.247 -7.060 1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.858 -7.330 1.768 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.654 -9.347 -1.569 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.390 -7.820 0.855 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.401 -9.837 -2.484 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.621 -9.079 -1.268 1.00 0.00 H new ATOM 268 N ASP A 19 -1.953 -10.061 3.053 1.00 0.00 N ATOM 269 CA ASP A 19 -1.095 -10.089 4.271 1.00 0.00 C ATOM 270 C ASP A 19 0.020 -9.053 4.107 1.00 0.00 C ATOM 271 O ASP A 19 1.099 -9.352 3.634 1.00 0.00 O ATOM 272 CB ASP A 19 -0.495 -11.488 4.451 1.00 0.00 C ATOM 273 CG ASP A 19 -1.623 -12.501 4.653 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.737 -12.073 4.915 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.357 -13.687 4.541 1.00 0.00 O ATOM 0 H ASP A 19 -1.770 -10.800 2.374 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.690 -9.852 5.153 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.098 -11.757 3.577 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.178 -11.500 5.309 1.00 0.00 H new ATOM 280 N CYS A 20 -0.246 -7.831 4.476 1.00 0.00 N ATOM 281 CA CYS A 20 0.778 -6.762 4.328 1.00 0.00 C ATOM 282 C CYS A 20 1.889 -6.964 5.353 1.00 0.00 C ATOM 283 O CYS A 20 3.040 -6.673 5.105 1.00 0.00 O ATOM 284 CB CYS A 20 0.112 -5.409 4.563 1.00 0.00 C ATOM 285 SG CYS A 20 -1.376 -5.296 3.541 1.00 0.00 S ATOM 0 H CYS A 20 -1.134 -7.526 4.876 1.00 0.00 H new ATOM 0 HA CYS A 20 1.207 -6.800 3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.146 -5.295 5.616 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.801 -4.602 4.314 1.00 0.00 H new ATOM 290 N ARG A 21 1.550 -7.458 6.506 1.00 0.00 N ATOM 291 CA ARG A 21 2.581 -7.676 7.549 1.00 0.00 C ATOM 292 C ARG A 21 3.594 -8.701 7.036 1.00 0.00 C ATOM 293 O ARG A 21 4.792 -8.487 7.077 1.00 0.00 O ATOM 294 CB ARG A 21 1.891 -8.213 8.803 1.00 0.00 C ATOM 295 CG ARG A 21 2.758 -7.964 10.039 1.00 0.00 C ATOM 296 CD ARG A 21 4.144 -8.577 9.840 1.00 0.00 C ATOM 297 NE ARG A 21 4.857 -8.614 11.146 1.00 0.00 N ATOM 298 CZ ARG A 21 5.574 -7.591 11.524 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.680 -6.546 10.753 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.184 -7.614 12.675 1.00 0.00 N ATOM 0 H ARG A 21 0.601 -7.721 6.771 1.00 0.00 H new ATOM 0 HA ARG A 21 3.097 -6.745 7.782 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.922 -7.729 8.928 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.702 -9.281 8.693 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.848 -6.893 10.220 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.283 -8.397 10.919 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.054 -9.584 9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.713 -7.991 9.118 1.00 0.00 H new ATOM 0 HE ARG A 21 4.785 -9.437 11.744 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.202 -6.526 9.852 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.241 -5.748 11.050 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.101 -8.431 13.280 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.745 -6.815 12.971 1.00 0.00 H new ATOM 314 N ARG A 22 3.123 -9.810 6.540 1.00 0.00 N ATOM 315 CA ARG A 22 4.052 -10.845 6.016 1.00 0.00 C ATOM 316 C ARG A 22 4.759 -10.314 4.767 1.00 0.00 C ATOM 317 O ARG A 22 5.953 -10.461 4.606 1.00 0.00 O ATOM 318 CB ARG A 22 3.255 -12.104 5.674 1.00 0.00 C ATOM 319 CG ARG A 22 3.898 -12.796 4.477 1.00 0.00 C ATOM 320 CD ARG A 22 3.311 -14.197 4.313 1.00 0.00 C ATOM 321 NE ARG A 22 3.836 -14.810 3.059 1.00 0.00 N ATOM 322 CZ ARG A 22 3.261 -14.549 1.916 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.227 -13.752 1.874 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.714 -15.084 0.813 1.00 0.00 N ATOM 0 H ARG A 22 2.132 -10.044 6.475 1.00 0.00 H new ATOM 0 HA ARG A 22 4.802 -11.086 6.769 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.233 -12.778 6.530 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.221 -11.844 5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.727 -12.212 3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.977 -12.858 4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.573 -14.816 5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.223 -14.146 4.278 1.00 0.00 H new ATOM 0 HE ARG A 22 4.643 -15.432 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.870 -13.334 2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.777 -13.547 0.982 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.520 -15.708 0.843 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.262 -14.877 -0.077 1.00 0.00 H new ATOM 338 N SER A 23 4.031 -9.693 3.886 1.00 0.00 N ATOM 339 CA SER A 23 4.658 -9.143 2.655 1.00 0.00 C ATOM 340 C SER A 23 5.671 -8.057 3.036 1.00 0.00 C ATOM 341 O SER A 23 6.699 -7.906 2.408 1.00 0.00 O ATOM 342 CB SER A 23 3.567 -8.544 1.769 1.00 0.00 C ATOM 343 OG SER A 23 2.679 -9.576 1.354 1.00 0.00 O ATOM 0 H SER A 23 3.025 -9.542 3.965 1.00 0.00 H new ATOM 0 HA SER A 23 5.174 -9.937 2.115 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.020 -7.776 2.315 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.013 -8.061 0.900 1.00 0.00 H new ATOM 0 HG SER A 23 2.216 -9.299 0.536 1.00 0.00 H new ATOM 349 N LEU A 24 5.384 -7.284 4.050 1.00 0.00 N ATOM 350 CA LEU A 24 6.330 -6.199 4.448 1.00 0.00 C ATOM 351 C LEU A 24 7.662 -6.801 4.908 1.00 0.00 C ATOM 352 O LEU A 24 8.718 -6.404 4.458 1.00 0.00 O ATOM 353 CB LEU A 24 5.723 -5.392 5.598 1.00 0.00 C ATOM 354 CG LEU A 24 6.482 -4.068 5.767 1.00 0.00 C ATOM 355 CD1 LEU A 24 5.753 -3.198 6.790 1.00 0.00 C ATOM 356 CD2 LEU A 24 7.908 -4.335 6.256 1.00 0.00 C ATOM 0 H LEU A 24 4.540 -7.356 4.618 1.00 0.00 H new ATOM 0 HA LEU A 24 6.506 -5.551 3.589 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.670 -5.194 5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.770 -5.968 6.522 1.00 0.00 H new ATOM 0 HG LEU A 24 6.526 -3.557 4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.288 -2.256 6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.740 -2.997 6.441 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.710 -3.719 7.746 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.436 -3.389 6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.873 -4.851 7.216 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.432 -4.956 5.529 1.00 0.00 H new ATOM 368 N ARG A 25 7.629 -7.760 5.795 1.00 0.00 N ATOM 369 CA ARG A 25 8.899 -8.376 6.269 1.00 0.00 C ATOM 370 C ARG A 25 9.543 -9.129 5.109 1.00 0.00 C ATOM 371 O ARG A 25 10.739 -9.341 5.075 1.00 0.00 O ATOM 372 CB ARG A 25 8.618 -9.341 7.430 1.00 0.00 C ATOM 373 CG ARG A 25 7.711 -10.472 6.950 1.00 0.00 C ATOM 374 CD ARG A 25 7.309 -11.351 8.137 1.00 0.00 C ATOM 375 NE ARG A 25 6.581 -12.550 7.637 1.00 0.00 N ATOM 376 CZ ARG A 25 7.241 -13.508 7.049 1.00 0.00 C ATOM 377 NH1 ARG A 25 8.531 -13.403 6.895 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.613 -14.566 6.614 1.00 0.00 N ATOM 0 H ARG A 25 6.779 -8.141 6.210 1.00 0.00 H new ATOM 0 HA ARG A 25 9.574 -7.597 6.624 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.554 -9.749 7.811 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.145 -8.807 8.254 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.822 -10.060 6.473 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.227 -11.071 6.200 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.194 -11.655 8.695 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.677 -10.788 8.824 1.00 0.00 H new ATOM 0 HE ARG A 25 5.570 -12.621 7.754 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.019 -12.574 7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.052 -14.150 6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.603 -14.645 6.734 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.132 -15.314 6.154 1.00 0.00 H new ATOM 392 N ASN A 26 8.752 -9.523 4.148 1.00 0.00 N ATOM 393 CA ASN A 26 9.304 -10.254 2.975 1.00 0.00 C ATOM 394 C ASN A 26 10.028 -9.269 2.064 1.00 0.00 C ATOM 395 O ASN A 26 10.609 -9.640 1.064 1.00 0.00 O ATOM 396 CB ASN A 26 8.160 -10.899 2.193 1.00 0.00 C ATOM 397 CG ASN A 26 7.534 -12.022 3.023 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.156 -12.541 3.927 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.322 -12.426 2.750 1.00 0.00 N ATOM 0 H ASN A 26 7.744 -9.369 4.126 1.00 0.00 H new ATOM 0 HA ASN A 26 9.996 -11.022 3.320 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.406 -10.150 1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.531 -11.296 1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.899 -13.177 3.296 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.798 -11.991 1.991 1.00 0.00 H new ATOM 406 N GLY A 27 9.996 -8.015 2.406 1.00 0.00 N ATOM 407 CA GLY A 27 10.679 -7.001 1.564 1.00 0.00 C ATOM 408 C GLY A 27 9.759 -6.582 0.419 1.00 0.00 C ATOM 409 O GLY A 27 10.183 -5.954 -0.530 1.00 0.00 O ATOM 0 H GLY A 27 9.526 -7.648 3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.945 -6.133 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.608 -7.410 1.167 1.00 0.00 H new ATOM 413 N ASP A 28 8.501 -6.922 0.492 1.00 0.00 N ATOM 414 CA ASP A 28 7.573 -6.537 -0.603 1.00 0.00 C ATOM 415 C ASP A 28 7.615 -5.021 -0.786 1.00 0.00 C ATOM 416 O ASP A 28 7.626 -4.518 -1.892 1.00 0.00 O ATOM 417 CB ASP A 28 6.154 -6.970 -0.247 1.00 0.00 C ATOM 418 CG ASP A 28 5.321 -7.072 -1.522 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.037 -6.038 -2.100 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.988 -8.181 -1.903 1.00 0.00 O ATOM 0 H ASP A 28 8.080 -7.447 1.259 1.00 0.00 H new ATOM 0 HA ASP A 28 7.876 -7.026 -1.529 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.173 -7.931 0.266 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.704 -6.252 0.438 1.00 0.00 H new ATOM 425 N CYS A 29 7.660 -4.288 0.292 1.00 0.00 N ATOM 426 CA CYS A 29 7.724 -2.807 0.177 1.00 0.00 C ATOM 427 C CYS A 29 9.080 -2.430 -0.418 1.00 0.00 C ATOM 428 O CYS A 29 9.257 -1.360 -0.970 1.00 0.00 O ATOM 429 CB CYS A 29 7.582 -2.166 1.563 1.00 0.00 C ATOM 430 SG CYS A 29 6.089 -2.784 2.374 1.00 0.00 S ATOM 0 H CYS A 29 7.655 -4.651 1.245 1.00 0.00 H new ATOM 0 HA CYS A 29 6.915 -2.450 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.458 -2.394 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.533 -1.081 1.469 1.00 0.00 H new ATOM 435 N ASP A 30 10.041 -3.304 -0.298 1.00 0.00 N ATOM 436 CA ASP A 30 11.397 -3.010 -0.841 1.00 0.00 C ATOM 437 C ASP A 30 11.558 -3.636 -2.224 1.00 0.00 C ATOM 438 O ASP A 30 12.608 -3.554 -2.828 1.00 0.00 O ATOM 439 CB ASP A 30 12.455 -3.585 0.099 1.00 0.00 C ATOM 440 CG ASP A 30 12.369 -2.882 1.452 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.764 -1.822 1.511 1.00 0.00 O ATOM 442 OD2 ASP A 30 12.910 -3.412 2.409 1.00 0.00 O ATOM 0 H ASP A 30 9.945 -4.213 0.155 1.00 0.00 H new ATOM 0 HA ASP A 30 11.520 -1.930 -0.922 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.302 -4.657 0.224 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.448 -3.452 -0.329 1.00 0.00 H new ATOM 447 N ASN A 31 10.535 -4.257 -2.737 1.00 0.00 N ATOM 448 CA ASN A 31 10.650 -4.875 -4.082 1.00 0.00 C ATOM 449 C ASN A 31 10.004 -3.948 -5.111 1.00 0.00 C ATOM 450 O ASN A 31 8.806 -3.749 -5.118 1.00 0.00 O ATOM 451 CB ASN A 31 9.932 -6.220 -4.077 1.00 0.00 C ATOM 452 CG ASN A 31 10.273 -7.000 -5.345 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.917 -6.487 -6.240 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.869 -8.232 -5.450 1.00 0.00 N ATOM 0 H ASN A 31 9.627 -4.363 -2.284 1.00 0.00 H new ATOM 0 HA ASN A 31 11.699 -5.027 -4.337 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.224 -6.794 -3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.855 -6.066 -4.014 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.092 -8.772 -6.286 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.329 -8.658 -4.696 1.00 0.00 H new ATOM 461 N ASP A 32 10.790 -3.375 -5.976 1.00 0.00 N ATOM 462 CA ASP A 32 10.226 -2.455 -7.002 1.00 0.00 C ATOM 463 C ASP A 32 9.146 -3.181 -7.798 1.00 0.00 C ATOM 464 O ASP A 32 8.170 -2.596 -8.222 1.00 0.00 O ATOM 465 CB ASP A 32 11.338 -2.008 -7.951 1.00 0.00 C ATOM 466 CG ASP A 32 10.781 -0.994 -8.949 1.00 0.00 C ATOM 467 OD1 ASP A 32 9.670 -0.536 -8.743 1.00 0.00 O ATOM 468 OD2 ASP A 32 11.474 -0.695 -9.905 1.00 0.00 O ATOM 0 H ASP A 32 11.801 -3.504 -6.018 1.00 0.00 H new ATOM 0 HA ASP A 32 9.793 -1.584 -6.509 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.157 -1.564 -7.385 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.746 -2.869 -8.481 1.00 0.00 H new ATOM 473 N ASP A 33 9.320 -4.452 -8.009 1.00 0.00 N ATOM 474 CA ASP A 33 8.314 -5.227 -8.781 1.00 0.00 C ATOM 475 C ASP A 33 6.996 -5.283 -8.004 1.00 0.00 C ATOM 476 O ASP A 33 5.936 -5.456 -8.574 1.00 0.00 O ATOM 477 CB ASP A 33 8.846 -6.645 -9.001 1.00 0.00 C ATOM 478 CG ASP A 33 7.879 -7.429 -9.886 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.895 -6.848 -10.314 1.00 0.00 O ATOM 480 OD2 ASP A 33 8.140 -8.599 -10.121 1.00 0.00 O ATOM 0 H ASP A 33 10.120 -4.991 -7.678 1.00 0.00 H new ATOM 0 HA ASP A 33 8.136 -4.746 -9.743 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.830 -6.606 -9.468 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.968 -7.150 -8.043 1.00 0.00 H new ATOM 485 N LYS A 34 7.055 -5.156 -6.702 1.00 0.00 N ATOM 486 CA LYS A 34 5.810 -5.220 -5.886 1.00 0.00 C ATOM 487 C LYS A 34 5.489 -3.842 -5.319 1.00 0.00 C ATOM 488 O LYS A 34 4.513 -3.660 -4.620 1.00 0.00 O ATOM 489 CB LYS A 34 6.018 -6.194 -4.734 1.00 0.00 C ATOM 490 CG LYS A 34 6.655 -7.476 -5.265 1.00 0.00 C ATOM 491 CD LYS A 34 6.569 -8.566 -4.198 1.00 0.00 C ATOM 492 CE LYS A 34 7.350 -9.799 -4.653 1.00 0.00 C ATOM 493 NZ LYS A 34 6.549 -11.017 -4.355 1.00 0.00 N ATOM 0 H LYS A 34 7.914 -5.011 -6.171 1.00 0.00 H new ATOM 0 HA LYS A 34 4.985 -5.553 -6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.657 -5.745 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.064 -6.419 -4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.145 -7.799 -6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.696 -7.294 -5.532 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.972 -8.197 -3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.527 -8.830 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.560 -9.739 -5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.311 -9.846 -4.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.074 -11.861 -4.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.370 -11.073 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.643 -10.969 -4.863 1.00 0.00 H new ATOM 507 N LEU A 35 6.305 -2.871 -5.598 1.00 0.00 N ATOM 508 CA LEU A 35 6.035 -1.517 -5.058 1.00 0.00 C ATOM 509 C LEU A 35 4.642 -1.064 -5.498 1.00 0.00 C ATOM 510 O LEU A 35 3.863 -0.574 -4.704 1.00 0.00 O ATOM 511 CB LEU A 35 7.091 -0.546 -5.577 1.00 0.00 C ATOM 512 CG LEU A 35 8.298 -0.530 -4.635 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.345 0.442 -5.180 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.857 -0.069 -3.246 1.00 0.00 C ATOM 0 H LEU A 35 7.143 -2.955 -6.173 1.00 0.00 H new ATOM 0 HA LEU A 35 6.075 -1.538 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.405 -0.839 -6.579 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.668 0.455 -5.656 1.00 0.00 H new ATOM 0 HG LEU A 35 8.722 -1.532 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.208 0.459 -4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.659 0.119 -6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.916 1.442 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.717 -0.058 -2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.436 0.934 -3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.103 -0.754 -2.858 1.00 0.00 H new ATOM 526 N LEU A 36 4.308 -1.238 -6.752 1.00 0.00 N ATOM 527 CA LEU A 36 2.953 -0.829 -7.212 1.00 0.00 C ATOM 528 C LEU A 36 1.919 -1.705 -6.511 1.00 0.00 C ATOM 529 O LEU A 36 0.870 -1.245 -6.108 1.00 0.00 O ATOM 530 CB LEU A 36 2.840 -1.009 -8.727 1.00 0.00 C ATOM 531 CG LEU A 36 1.469 -0.531 -9.202 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.618 0.168 -10.553 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.533 -1.734 -9.358 1.00 0.00 C ATOM 0 H LEU A 36 4.911 -1.642 -7.469 1.00 0.00 H new ATOM 0 HA LEU A 36 2.781 0.220 -6.971 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.626 -0.446 -9.229 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.981 -2.057 -8.990 1.00 0.00 H new ATOM 0 HG LEU A 36 1.053 0.163 -8.471 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.641 0.510 -10.895 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.286 1.023 -10.449 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.033 -0.530 -11.280 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.445 -1.392 -9.697 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.949 -2.426 -10.090 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.428 -2.240 -8.398 1.00 0.00 H new ATOM 545 N GLU A 37 2.210 -2.970 -6.358 1.00 0.00 N ATOM 546 CA GLU A 37 1.242 -3.874 -5.680 1.00 0.00 C ATOM 547 C GLU A 37 1.011 -3.385 -4.248 1.00 0.00 C ATOM 548 O GLU A 37 -0.096 -3.396 -3.756 1.00 0.00 O ATOM 549 CB GLU A 37 1.802 -5.300 -5.646 1.00 0.00 C ATOM 550 CG GLU A 37 1.982 -5.815 -7.078 1.00 0.00 C ATOM 551 CD GLU A 37 0.621 -5.899 -7.762 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.375 -5.866 -7.056 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.593 -5.989 -8.979 1.00 0.00 O ATOM 0 H GLU A 37 3.073 -3.413 -6.673 1.00 0.00 H new ATOM 0 HA GLU A 37 0.299 -3.870 -6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.757 -5.314 -5.121 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.126 -5.954 -5.096 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.641 -5.149 -7.635 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.456 -6.796 -7.066 1.00 0.00 H new ATOM 560 N MET A 38 2.042 -2.942 -3.576 1.00 0.00 N ATOM 561 CA MET A 38 1.861 -2.446 -2.180 1.00 0.00 C ATOM 562 C MET A 38 1.099 -1.123 -2.206 1.00 0.00 C ATOM 563 O MET A 38 0.172 -0.914 -1.449 1.00 0.00 O ATOM 564 CB MET A 38 3.228 -2.230 -1.540 1.00 0.00 C ATOM 565 CG MET A 38 3.887 -3.584 -1.278 1.00 0.00 C ATOM 566 SD MET A 38 2.922 -4.514 -0.061 1.00 0.00 S ATOM 567 CE MET A 38 2.193 -5.713 -1.204 1.00 0.00 C ATOM 0 H MET A 38 2.997 -2.902 -3.932 1.00 0.00 H new ATOM 0 HA MET A 38 1.298 -3.179 -1.602 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.857 -1.628 -2.195 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.121 -1.679 -0.606 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.958 -4.149 -2.207 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.904 -3.439 -0.914 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.108 -5.705 -1.097 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.458 -5.448 -2.227 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.573 -6.709 -0.977 1.00 0.00 H new ATOM 577 N GLY A 39 1.473 -0.230 -3.079 1.00 0.00 N ATOM 578 CA GLY A 39 0.752 1.065 -3.155 1.00 0.00 C ATOM 579 C GLY A 39 -0.728 0.775 -3.372 1.00 0.00 C ATOM 580 O GLY A 39 -1.588 1.562 -3.030 1.00 0.00 O ATOM 0 H GLY A 39 2.243 -0.342 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.897 1.635 -2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.144 1.671 -3.972 1.00 0.00 H new ATOM 584 N TYR A 40 -1.028 -0.359 -3.947 1.00 0.00 N ATOM 585 CA TYR A 40 -2.446 -0.723 -4.201 1.00 0.00 C ATOM 586 C TYR A 40 -2.989 -1.590 -3.052 1.00 0.00 C ATOM 587 O TYR A 40 -4.018 -1.295 -2.479 1.00 0.00 O ATOM 588 CB TYR A 40 -2.529 -1.507 -5.514 1.00 0.00 C ATOM 589 CG TYR A 40 -3.933 -2.019 -5.716 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.356 -3.176 -5.053 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.803 -1.348 -6.577 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.653 -3.661 -5.250 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.102 -1.830 -6.775 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.526 -2.987 -6.112 1.00 0.00 C ATOM 595 OH TYR A 40 -7.804 -3.465 -6.310 1.00 0.00 O ATOM 0 H TYR A 40 -0.344 -1.051 -4.253 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.045 0.186 -4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.242 -0.868 -6.349 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.827 -2.341 -5.495 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.681 -3.695 -4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.474 -0.457 -7.090 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.980 -4.554 -4.738 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.776 -1.309 -7.439 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.279 -2.880 -6.936 1.00 0.00 H new ATOM 605 N TYR A 41 -2.319 -2.670 -2.725 1.00 0.00 N ATOM 606 CA TYR A 41 -2.812 -3.561 -1.632 1.00 0.00 C ATOM 607 C TYR A 41 -2.444 -3.004 -0.253 1.00 0.00 C ATOM 608 O TYR A 41 -3.265 -2.964 0.642 1.00 0.00 O ATOM 609 CB TYR A 41 -2.191 -4.952 -1.788 1.00 0.00 C ATOM 610 CG TYR A 41 -2.852 -5.686 -2.929 1.00 0.00 C ATOM 611 CD1 TYR A 41 -4.072 -6.339 -2.724 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.241 -5.721 -4.187 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.682 -7.032 -3.778 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.854 -6.411 -5.242 1.00 0.00 C ATOM 615 CZ TYR A 41 -4.074 -7.067 -5.037 1.00 0.00 C ATOM 616 OH TYR A 41 -4.674 -7.753 -6.076 1.00 0.00 O ATOM 0 H TYR A 41 -1.452 -2.971 -3.170 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.898 -3.618 -1.706 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.121 -4.863 -1.973 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.309 -5.518 -0.864 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.544 -6.309 -1.753 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.299 -5.217 -4.345 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.622 -7.539 -3.618 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.385 -6.437 -6.214 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.121 -7.676 -6.881 1.00 0.00 H new ATOM 626 N CYS A 42 -1.217 -2.596 -0.056 1.00 0.00 N ATOM 627 CA CYS A 42 -0.831 -2.074 1.287 1.00 0.00 C ATOM 628 C CYS A 42 -0.031 -0.776 1.167 1.00 0.00 C ATOM 629 O CYS A 42 1.156 -0.744 1.437 1.00 0.00 O ATOM 630 CB CYS A 42 0.019 -3.115 2.007 1.00 0.00 C ATOM 631 SG CYS A 42 -0.680 -4.758 1.727 1.00 0.00 S ATOM 0 H CYS A 42 -0.476 -2.601 -0.756 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.742 -1.870 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.046 -3.078 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.052 -2.899 3.075 1.00 0.00 H new ATOM 636 N PRO A 43 -0.678 0.291 0.788 1.00 0.00 N ATOM 637 CA PRO A 43 -0.017 1.623 0.653 1.00 0.00 C ATOM 638 C PRO A 43 0.425 2.183 2.009 1.00 0.00 C ATOM 639 O PRO A 43 1.440 2.842 2.123 1.00 0.00 O ATOM 640 CB PRO A 43 -1.103 2.505 0.037 1.00 0.00 C ATOM 641 CG PRO A 43 -2.396 1.844 0.382 1.00 0.00 C ATOM 642 CD PRO A 43 -2.108 0.349 0.447 1.00 0.00 C ATOM 0 HA PRO A 43 0.891 1.570 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.061 3.518 0.438 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.979 2.584 -1.043 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.777 2.208 1.336 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.156 2.061 -0.368 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.721 -0.146 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.314 -0.142 -0.504 1.00 0.00 H new ATOM 650 N VAL A 44 -0.335 1.931 3.037 1.00 0.00 N ATOM 651 CA VAL A 44 0.035 2.447 4.383 1.00 0.00 C ATOM 652 C VAL A 44 1.144 1.577 4.987 1.00 0.00 C ATOM 653 O VAL A 44 2.096 2.072 5.557 1.00 0.00 O ATOM 654 CB VAL A 44 -1.195 2.406 5.289 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.814 2.878 6.692 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.283 3.316 4.709 1.00 0.00 C ATOM 0 H VAL A 44 -1.198 1.389 3.003 1.00 0.00 H new ATOM 0 HA VAL A 44 0.395 3.472 4.293 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.573 1.385 5.348 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.692 2.848 7.337 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.043 2.224 7.099 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.435 3.899 6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.162 3.289 5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.909 4.338 4.649 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.554 2.970 3.712 1.00 0.00 H new ATOM 666 N THR A 45 1.017 0.284 4.874 1.00 0.00 N ATOM 667 CA THR A 45 2.048 -0.631 5.451 1.00 0.00 C ATOM 668 C THR A 45 3.422 -0.367 4.829 1.00 0.00 C ATOM 669 O THR A 45 4.431 -0.444 5.501 1.00 0.00 O ATOM 670 CB THR A 45 1.656 -2.085 5.187 1.00 0.00 C ATOM 671 OG1 THR A 45 0.362 -2.335 5.722 1.00 0.00 O ATOM 672 CG2 THR A 45 2.677 -3.009 5.850 1.00 0.00 C ATOM 0 H THR A 45 0.241 -0.183 4.405 1.00 0.00 H new ATOM 0 HA THR A 45 2.102 -0.446 6.524 1.00 0.00 H new ATOM 0 HB THR A 45 1.640 -2.272 4.113 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.150 -1.656 6.395 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.402 -4.047 5.665 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.666 -2.816 5.435 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.692 -2.824 6.924 1.00 0.00 H new ATOM 680 N CYS A 46 3.484 -0.077 3.556 1.00 0.00 N ATOM 681 CA CYS A 46 4.814 0.158 2.918 1.00 0.00 C ATOM 682 C CYS A 46 5.238 1.626 3.076 1.00 0.00 C ATOM 683 O CYS A 46 6.310 2.018 2.656 1.00 0.00 O ATOM 684 CB CYS A 46 4.742 -0.219 1.441 1.00 0.00 C ATOM 685 SG CYS A 46 4.566 -2.018 1.288 1.00 0.00 S ATOM 0 H CYS A 46 2.679 0.007 2.935 1.00 0.00 H new ATOM 0 HA CYS A 46 5.560 -0.464 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.898 0.282 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.642 0.115 0.925 1.00 0.00 H new ATOM 690 N GLY A 47 4.432 2.433 3.710 1.00 0.00 N ATOM 691 CA GLY A 47 4.825 3.859 3.926 1.00 0.00 C ATOM 692 C GLY A 47 4.653 4.695 2.652 1.00 0.00 C ATOM 693 O GLY A 47 5.421 5.601 2.395 1.00 0.00 O ATOM 0 H GLY A 47 3.521 2.170 4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.220 4.286 4.726 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.864 3.904 4.253 1.00 0.00 H new ATOM 697 N PHE A 48 3.649 4.423 1.865 1.00 0.00 N ATOM 698 CA PHE A 48 3.431 5.234 0.632 1.00 0.00 C ATOM 699 C PHE A 48 2.207 6.114 0.848 1.00 0.00 C ATOM 700 O PHE A 48 1.946 7.037 0.103 1.00 0.00 O ATOM 701 CB PHE A 48 3.186 4.308 -0.559 1.00 0.00 C ATOM 702 CG PHE A 48 4.308 3.301 -0.679 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.590 3.595 -0.190 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.060 2.074 -1.299 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.619 2.659 -0.327 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.090 1.139 -1.434 1.00 0.00 C ATOM 707 CZ PHE A 48 6.369 1.429 -0.950 1.00 0.00 C ATOM 0 H PHE A 48 2.971 3.677 2.021 1.00 0.00 H new ATOM 0 HA PHE A 48 4.309 5.848 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.235 3.790 -0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.114 4.894 -1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.781 4.543 0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.073 1.848 -1.674 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.607 2.884 0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.897 0.191 -1.913 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.164 0.706 -1.056 1.00 0.00 H new ATOM 717 N CYS A 49 1.457 5.838 1.872 1.00 0.00 N ATOM 718 CA CYS A 49 0.255 6.663 2.147 1.00 0.00 C ATOM 719 C CYS A 49 -0.043 6.646 3.644 1.00 0.00 C ATOM 720 O CYS A 49 0.571 5.924 4.405 1.00 0.00 O ATOM 721 CB CYS A 49 -0.943 6.103 1.383 1.00 0.00 C ATOM 722 SG CYS A 49 -2.108 7.445 1.030 1.00 0.00 S ATOM 0 H CYS A 49 1.624 5.077 2.530 1.00 0.00 H new ATOM 0 HA CYS A 49 0.441 7.687 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.612 5.639 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.432 5.326 1.970 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.129 6.973 0.378 1.00 0.00 H new