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 133:sc= -1.16 USER MOD Set 1.2: A 38 MET CE :methyl -128:sc= -0.398 (180deg=-4.11!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 156:sc= 0.519 (180deg=-1.09!) USER MOD Set 2.2: A 17 ASN : amide:sc= 0.746 K(o=1.3,f=-11!) USER MOD Single : A 26 ASN : amide:sc= -4.73! C(o=-4.7!,f=-4.1!) USER MOD Single : A 31 ASN : amide:sc= -3.73! C(o=-3.7!,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 -37:sc= -2.97! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.687 2.757 3.113 1.00 0.00 N ATOM 176 CA ALA A 13 -5.763 1.718 4.185 1.00 0.00 C ATOM 177 C ALA A 13 -5.117 0.411 3.711 1.00 0.00 C ATOM 178 O ALA A 13 -5.147 0.078 2.543 1.00 0.00 O ATOM 179 CB ALA A 13 -7.231 1.468 4.526 1.00 0.00 C ATOM 0 HA ALA A 13 -5.227 2.070 5.066 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.299 0.711 5.308 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.686 2.394 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.757 1.120 3.637 1.00 0.00 H new ATOM 185 N ASP A 14 -4.547 -0.343 4.614 1.00 0.00 N ATOM 186 CA ASP A 14 -3.917 -1.635 4.217 1.00 0.00 C ATOM 187 C ASP A 14 -5.008 -2.638 3.843 1.00 0.00 C ATOM 188 O ASP A 14 -6.008 -2.766 4.521 1.00 0.00 O ATOM 189 CB ASP A 14 -3.097 -2.186 5.386 1.00 0.00 C ATOM 190 CG ASP A 14 -1.909 -1.264 5.648 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.467 -0.625 4.709 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.461 -1.212 6.783 1.00 0.00 O ATOM 0 H ASP A 14 -4.491 -0.120 5.608 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.262 -1.472 3.361 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.719 -2.260 6.278 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.747 -3.193 5.157 1.00 0.00 H new ATOM 197 N GLU A 15 -4.827 -3.349 2.765 1.00 0.00 N ATOM 198 CA GLU A 15 -5.855 -4.340 2.343 1.00 0.00 C ATOM 199 C GLU A 15 -6.052 -5.378 3.448 1.00 0.00 C ATOM 200 O GLU A 15 -5.110 -5.824 4.071 1.00 0.00 O ATOM 201 CB GLU A 15 -5.393 -5.036 1.064 1.00 0.00 C ATOM 202 CG GLU A 15 -6.112 -4.418 -0.138 1.00 0.00 C ATOM 203 CD GLU A 15 -6.062 -2.890 -0.041 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.174 -2.385 0.625 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.920 -2.251 -0.628 1.00 0.00 O ATOM 0 H GLU A 15 -4.010 -3.286 2.157 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.799 -3.828 2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.314 -4.932 0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.606 -6.103 1.120 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.642 -4.749 -1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.148 -4.756 -0.168 1.00 0.00 H new ATOM 212 N LYS A 16 -7.272 -5.764 3.694 1.00 0.00 N ATOM 213 CA LYS A 16 -7.536 -6.770 4.760 1.00 0.00 C ATOM 214 C LYS A 16 -7.444 -8.187 4.187 1.00 0.00 C ATOM 215 O LYS A 16 -7.176 -9.137 4.896 1.00 0.00 O ATOM 216 CB LYS A 16 -8.934 -6.535 5.323 1.00 0.00 C ATOM 217 CG LYS A 16 -9.979 -6.887 4.265 1.00 0.00 C ATOM 218 CD LYS A 16 -11.362 -6.507 4.791 1.00 0.00 C ATOM 219 CE LYS A 16 -12.444 -7.102 3.886 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.282 -8.584 3.823 1.00 0.00 N ATOM 0 H LYS A 16 -8.099 -5.426 3.202 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.792 -6.665 5.550 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.085 -7.144 6.214 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.045 -5.494 5.626 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.770 -6.356 3.337 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.942 -7.952 4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.486 -6.873 5.810 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.462 -5.422 4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.433 -6.850 4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.372 -6.675 2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.192 -9.022 3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.573 -8.825 3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.968 -8.939 4.749 1.00 0.00 H new ATOM 234 N ASN A 17 -7.666 -8.343 2.910 1.00 0.00 N ATOM 235 CA ASN A 17 -7.594 -9.701 2.299 1.00 0.00 C ATOM 236 C ASN A 17 -6.150 -10.000 1.894 1.00 0.00 C ATOM 237 O ASN A 17 -5.828 -11.087 1.459 1.00 0.00 O ATOM 238 CB ASN A 17 -8.497 -9.739 1.063 1.00 0.00 C ATOM 239 CG ASN A 17 -9.923 -9.372 1.471 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.519 -10.034 2.298 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.495 -8.329 0.935 1.00 0.00 N ATOM 0 H ASN A 17 -7.894 -7.588 2.263 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.926 -10.450 3.018 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.131 -9.042 0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.478 -10.732 0.615 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.442 -8.069 1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.995 -7.773 0.241 1.00 0.00 H new ATOM 248 N PHE A 18 -5.277 -9.038 2.041 1.00 0.00 N ATOM 249 CA PHE A 18 -3.848 -9.260 1.672 1.00 0.00 C ATOM 250 C PHE A 18 -2.979 -9.183 2.930 1.00 0.00 C ATOM 251 O PHE A 18 -3.073 -8.254 3.709 1.00 0.00 O ATOM 252 CB PHE A 18 -3.408 -8.182 0.681 1.00 0.00 C ATOM 253 CG PHE A 18 -1.998 -8.464 0.230 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.771 -9.266 -0.893 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.917 -7.918 0.931 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.463 -9.526 -1.315 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.392 -8.178 0.509 1.00 0.00 C ATOM 258 CZ PHE A 18 0.620 -8.982 -0.615 1.00 0.00 C ATOM 0 H PHE A 18 -5.492 -8.108 2.401 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.737 -10.243 1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.080 -8.165 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.463 -7.199 1.148 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.606 -9.685 -1.435 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.093 -7.297 1.797 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.289 -10.147 -2.181 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.227 -7.758 1.051 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.630 -9.182 -0.941 1.00 0.00 H new ATOM 268 N ASP A 19 -2.131 -10.154 3.133 1.00 0.00 N ATOM 269 CA ASP A 19 -1.254 -10.142 4.340 1.00 0.00 C ATOM 270 C ASP A 19 -0.097 -9.157 4.127 1.00 0.00 C ATOM 271 O ASP A 19 0.977 -9.529 3.696 1.00 0.00 O ATOM 272 CB ASP A 19 -0.694 -11.546 4.576 1.00 0.00 C ATOM 273 CG ASP A 19 -1.842 -12.511 4.877 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.955 -12.040 5.048 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.588 -13.703 4.925 1.00 0.00 O ATOM 0 H ASP A 19 -2.007 -10.956 2.515 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.836 -9.832 5.208 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.144 -11.882 3.697 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.011 -11.533 5.407 1.00 0.00 H new ATOM 280 N CYS A 20 -0.307 -7.902 4.421 1.00 0.00 N ATOM 281 CA CYS A 20 0.779 -6.896 4.237 1.00 0.00 C ATOM 282 C CYS A 20 1.899 -7.180 5.231 1.00 0.00 C ATOM 283 O CYS A 20 3.065 -7.002 4.943 1.00 0.00 O ATOM 284 CB CYS A 20 0.220 -5.498 4.490 1.00 0.00 C ATOM 285 SG CYS A 20 -1.313 -5.299 3.551 1.00 0.00 S ATOM 0 H CYS A 20 -1.185 -7.529 4.781 1.00 0.00 H new ATOM 0 HA CYS A 20 1.167 -6.955 3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.031 -5.355 5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.946 -4.742 4.190 1.00 0.00 H new ATOM 290 N ARG A 21 1.548 -7.629 6.401 1.00 0.00 N ATOM 291 CA ARG A 21 2.573 -7.941 7.425 1.00 0.00 C ATOM 292 C ARG A 21 3.533 -8.976 6.845 1.00 0.00 C ATOM 293 O ARG A 21 4.734 -8.898 7.011 1.00 0.00 O ATOM 294 CB ARG A 21 1.866 -8.519 8.654 1.00 0.00 C ATOM 295 CG ARG A 21 2.744 -8.363 9.897 1.00 0.00 C ATOM 296 CD ARG A 21 3.978 -9.256 9.786 1.00 0.00 C ATOM 297 NE ARG A 21 4.605 -9.392 11.130 1.00 0.00 N ATOM 298 CZ ARG A 21 5.351 -8.436 11.607 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.569 -7.357 10.902 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.880 -8.556 12.794 1.00 0.00 N ATOM 0 H ARG A 21 0.584 -7.794 6.692 1.00 0.00 H new ATOM 0 HA ARG A 21 3.128 -7.047 7.709 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.914 -8.010 8.807 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.641 -9.573 8.490 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.048 -7.322 10.008 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.175 -8.626 10.789 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.699 -10.237 9.401 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.690 -8.827 9.081 1.00 0.00 H new ATOM 0 HE ARG A 21 4.450 -10.237 11.680 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.155 -7.261 9.975 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.154 -6.611 11.279 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.709 -9.397 13.346 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.464 -7.809 13.170 1.00 0.00 H new ATOM 314 N ARG A 22 3.007 -9.940 6.145 1.00 0.00 N ATOM 315 CA ARG A 22 3.878 -10.977 5.537 1.00 0.00 C ATOM 316 C ARG A 22 4.674 -10.367 4.386 1.00 0.00 C ATOM 317 O ARG A 22 5.869 -10.548 4.272 1.00 0.00 O ATOM 318 CB ARG A 22 3.003 -12.111 5.006 1.00 0.00 C ATOM 319 CG ARG A 22 3.661 -12.726 3.771 1.00 0.00 C ATOM 320 CD ARG A 22 2.915 -14.001 3.384 1.00 0.00 C ATOM 321 NE ARG A 22 2.980 -14.973 4.512 1.00 0.00 N ATOM 322 CZ ARG A 22 4.014 -15.760 4.633 1.00 0.00 C ATOM 323 NH1 ARG A 22 5.000 -15.666 3.783 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.062 -16.631 5.602 1.00 0.00 N ATOM 0 H ARG A 22 2.009 -10.053 5.968 1.00 0.00 H new ATOM 0 HA ARG A 22 4.569 -11.362 6.287 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.867 -12.871 5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.012 -11.733 4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.644 -12.016 2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.707 -12.951 3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.876 -13.770 3.147 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.357 -14.437 2.488 1.00 0.00 H new ATOM 0 HE ARG A 22 2.218 -15.023 5.188 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.960 -14.980 3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.811 -16.278 3.873 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.291 -16.698 6.266 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.871 -17.246 5.696 1.00 0.00 H new ATOM 338 N SER A 23 4.016 -9.648 3.527 1.00 0.00 N ATOM 339 CA SER A 23 4.726 -9.023 2.378 1.00 0.00 C ATOM 340 C SER A 23 5.700 -7.963 2.894 1.00 0.00 C ATOM 341 O SER A 23 6.765 -7.763 2.347 1.00 0.00 O ATOM 342 CB SER A 23 3.699 -8.371 1.459 1.00 0.00 C ATOM 343 OG SER A 23 3.087 -7.289 2.145 1.00 0.00 O ATOM 0 H SER A 23 3.014 -9.464 3.569 1.00 0.00 H new ATOM 0 HA SER A 23 5.283 -9.782 1.829 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.181 -8.015 0.548 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.947 -9.100 1.158 1.00 0.00 H new ATOM 0 HG SER A 23 3.068 -6.501 1.563 1.00 0.00 H new ATOM 349 N LEU A 24 5.340 -7.278 3.945 1.00 0.00 N ATOM 350 CA LEU A 24 6.241 -6.228 4.497 1.00 0.00 C ATOM 351 C LEU A 24 7.528 -6.859 5.027 1.00 0.00 C ATOM 352 O LEU A 24 8.618 -6.398 4.745 1.00 0.00 O ATOM 353 CB LEU A 24 5.536 -5.508 5.645 1.00 0.00 C ATOM 354 CG LEU A 24 6.473 -4.447 6.227 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.593 -3.273 5.259 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.916 -3.948 7.562 1.00 0.00 C ATOM 0 H LEU A 24 4.460 -7.401 4.445 1.00 0.00 H new ATOM 0 HA LEU A 24 6.486 -5.523 3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.617 -5.042 5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.252 -6.222 6.418 1.00 0.00 H new ATOM 0 HG LEU A 24 7.458 -4.888 6.383 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.261 -2.522 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.994 -3.625 4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.609 -2.833 5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.584 -3.193 7.975 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.929 -3.513 7.405 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.837 -4.783 8.258 1.00 0.00 H new ATOM 368 N ARG A 25 7.415 -7.903 5.802 1.00 0.00 N ATOM 369 CA ARG A 25 8.636 -8.552 6.353 1.00 0.00 C ATOM 370 C ARG A 25 9.390 -9.246 5.222 1.00 0.00 C ATOM 371 O ARG A 25 10.579 -9.479 5.304 1.00 0.00 O ATOM 372 CB ARG A 25 8.248 -9.565 7.433 1.00 0.00 C ATOM 373 CG ARG A 25 7.421 -10.692 6.813 1.00 0.00 C ATOM 374 CD ARG A 25 6.896 -11.602 7.924 1.00 0.00 C ATOM 375 NE ARG A 25 6.129 -12.731 7.323 1.00 0.00 N ATOM 376 CZ ARG A 25 5.122 -13.253 7.967 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.773 -12.783 9.134 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.459 -14.247 7.444 1.00 0.00 N ATOM 0 H ARG A 25 6.532 -8.333 6.076 1.00 0.00 H new ATOM 0 HA ARG A 25 9.280 -7.796 6.803 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.144 -9.974 7.900 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.676 -9.072 8.219 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.589 -10.278 6.243 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.031 -11.265 6.115 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.726 -11.987 8.516 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.258 -11.035 8.602 1.00 0.00 H new ATOM 0 HE ARG A 25 6.392 -13.095 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.288 -12.005 9.545 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.985 -13.194 9.634 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.728 -14.616 6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.671 -14.656 7.947 1.00 0.00 H new ATOM 392 N ASN A 26 8.705 -9.569 4.165 1.00 0.00 N ATOM 393 CA ASN A 26 9.373 -10.239 3.018 1.00 0.00 C ATOM 394 C ASN A 26 10.133 -9.195 2.204 1.00 0.00 C ATOM 395 O ASN A 26 10.799 -9.506 1.238 1.00 0.00 O ATOM 396 CB ASN A 26 8.312 -10.898 2.138 1.00 0.00 C ATOM 397 CG ASN A 26 7.659 -12.046 2.907 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.239 -12.577 3.835 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.470 -12.454 2.561 1.00 0.00 N ATOM 0 H ASN A 26 7.707 -9.397 4.045 1.00 0.00 H new ATOM 0 HA ASN A 26 10.068 -10.996 3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.559 -10.166 1.846 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.766 -11.272 1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.026 -13.219 3.069 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.984 -12.008 1.783 1.00 0.00 H new ATOM 406 N GLY A 27 10.041 -7.954 2.596 1.00 0.00 N ATOM 407 CA GLY A 27 10.759 -6.884 1.850 1.00 0.00 C ATOM 408 C GLY A 27 9.935 -6.491 0.627 1.00 0.00 C ATOM 409 O GLY A 27 10.443 -5.947 -0.334 1.00 0.00 O ATOM 0 H GLY A 27 9.500 -7.635 3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.916 -6.018 2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.744 -7.235 1.543 1.00 0.00 H new ATOM 413 N ASP A 28 8.664 -6.770 0.654 1.00 0.00 N ATOM 414 CA ASP A 28 7.803 -6.424 -0.505 1.00 0.00 C ATOM 415 C ASP A 28 7.851 -4.916 -0.757 1.00 0.00 C ATOM 416 O ASP A 28 7.903 -4.468 -1.885 1.00 0.00 O ATOM 417 CB ASP A 28 6.370 -6.857 -0.208 1.00 0.00 C ATOM 418 CG ASP A 28 5.529 -6.719 -1.472 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.502 -5.630 -2.020 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.925 -7.700 -1.872 1.00 0.00 O ATOM 0 H ASP A 28 8.184 -7.224 1.431 1.00 0.00 H new ATOM 0 HA ASP A 28 8.163 -6.939 -1.395 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.355 -7.889 0.141 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.951 -6.244 0.590 1.00 0.00 H new ATOM 425 N CYS A 29 7.850 -4.126 0.284 1.00 0.00 N ATOM 426 CA CYS A 29 7.909 -2.650 0.085 1.00 0.00 C ATOM 427 C CYS A 29 9.267 -2.298 -0.537 1.00 0.00 C ATOM 428 O CYS A 29 9.439 -1.246 -1.122 1.00 0.00 O ATOM 429 CB CYS A 29 7.770 -1.933 1.433 1.00 0.00 C ATOM 430 SG CYS A 29 6.312 -2.549 2.313 1.00 0.00 S ATOM 0 H CYS A 29 7.811 -4.436 1.255 1.00 0.00 H new ATOM 0 HA CYS A 29 7.096 -2.334 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.664 -2.096 2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.683 -0.858 1.275 1.00 0.00 H new ATOM 435 N ASP A 30 10.233 -3.172 -0.399 1.00 0.00 N ATOM 436 CA ASP A 30 11.588 -2.899 -0.961 1.00 0.00 C ATOM 437 C ASP A 30 11.715 -3.518 -2.361 1.00 0.00 C ATOM 438 O ASP A 30 12.751 -3.433 -2.990 1.00 0.00 O ATOM 439 CB ASP A 30 12.651 -3.514 -0.042 1.00 0.00 C ATOM 440 CG ASP A 30 12.698 -2.750 1.284 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.088 -1.698 1.362 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.344 -3.235 2.200 1.00 0.00 O ATOM 0 H ASP A 30 10.139 -4.067 0.082 1.00 0.00 H new ATOM 0 HA ASP A 30 11.733 -1.821 -1.031 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.423 -4.564 0.141 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.627 -3.480 -0.526 1.00 0.00 H new ATOM 447 N ASN A 31 10.679 -4.141 -2.852 1.00 0.00 N ATOM 448 CA ASN A 31 10.750 -4.763 -4.204 1.00 0.00 C ATOM 449 C ASN A 31 10.022 -3.872 -5.211 1.00 0.00 C ATOM 450 O ASN A 31 8.827 -3.674 -5.129 1.00 0.00 O ATOM 451 CB ASN A 31 10.078 -6.136 -4.152 1.00 0.00 C ATOM 452 CG ASN A 31 10.405 -6.928 -5.417 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.078 -6.440 -6.303 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.949 -8.143 -5.536 1.00 0.00 N ATOM 0 H ASN A 31 9.784 -4.246 -2.374 1.00 0.00 H new ATOM 0 HA ASN A 31 11.790 -4.874 -4.510 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.418 -6.683 -3.273 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.999 -6.018 -4.056 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.157 -8.686 -6.374 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.384 -8.551 -4.791 1.00 0.00 H new ATOM 461 N ASP A 32 10.733 -3.331 -6.161 1.00 0.00 N ATOM 462 CA ASP A 32 10.080 -2.451 -7.171 1.00 0.00 C ATOM 463 C ASP A 32 8.959 -3.222 -7.863 1.00 0.00 C ATOM 464 O ASP A 32 7.938 -2.668 -8.223 1.00 0.00 O ATOM 465 CB ASP A 32 11.108 -2.022 -8.216 1.00 0.00 C ATOM 466 CG ASP A 32 10.488 -0.967 -9.134 1.00 0.00 C ATOM 467 OD1 ASP A 32 9.435 -0.458 -8.789 1.00 0.00 O ATOM 468 OD2 ASP A 32 11.081 -0.684 -10.163 1.00 0.00 O ATOM 0 H ASP A 32 11.738 -3.460 -6.282 1.00 0.00 H new ATOM 0 HA ASP A 32 9.673 -1.570 -6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.994 -1.619 -7.726 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.431 -2.884 -8.800 1.00 0.00 H new ATOM 473 N ASP A 33 9.150 -4.492 -8.058 1.00 0.00 N ATOM 474 CA ASP A 33 8.111 -5.309 -8.734 1.00 0.00 C ATOM 475 C ASP A 33 6.864 -5.389 -7.864 1.00 0.00 C ATOM 476 O ASP A 33 5.777 -5.639 -8.348 1.00 0.00 O ATOM 477 CB ASP A 33 8.653 -6.718 -8.975 1.00 0.00 C ATOM 478 CG ASP A 33 7.676 -7.492 -9.858 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.672 -6.917 -10.243 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.949 -8.649 -10.136 1.00 0.00 O ATOM 0 H ASP A 33 9.987 -5.003 -7.776 1.00 0.00 H new ATOM 0 HA ASP A 33 7.853 -4.845 -9.686 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.631 -6.667 -9.454 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.790 -7.235 -8.025 1.00 0.00 H new ATOM 485 N LYS A 34 7.003 -5.194 -6.584 1.00 0.00 N ATOM 486 CA LYS A 34 5.811 -5.276 -5.701 1.00 0.00 C ATOM 487 C LYS A 34 5.479 -3.883 -5.166 1.00 0.00 C ATOM 488 O LYS A 34 4.509 -3.698 -4.457 1.00 0.00 O ATOM 489 CB LYS A 34 6.112 -6.218 -4.538 1.00 0.00 C ATOM 490 CG LYS A 34 6.733 -7.509 -5.079 1.00 0.00 C ATOM 491 CD LYS A 34 6.715 -8.582 -3.986 1.00 0.00 C ATOM 492 CE LYS A 34 7.422 -9.841 -4.493 1.00 0.00 C ATOM 493 NZ LYS A 34 8.193 -10.462 -3.377 1.00 0.00 N ATOM 0 H LYS A 34 7.884 -4.983 -6.115 1.00 0.00 H new ATOM 0 HA LYS A 34 4.959 -5.656 -6.265 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.794 -5.740 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.196 -6.443 -3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.178 -7.854 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.757 -7.324 -5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.210 -8.210 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.687 -8.816 -3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.691 -10.550 -4.883 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.091 -9.589 -5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.674 -11.318 -3.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.900 -9.785 -3.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.543 -10.716 -2.606 1.00 0.00 H new ATOM 507 N LEU A 35 6.269 -2.899 -5.503 1.00 0.00 N ATOM 508 CA LEU A 35 5.981 -1.523 -5.014 1.00 0.00 C ATOM 509 C LEU A 35 4.573 -1.121 -5.451 1.00 0.00 C ATOM 510 O LEU A 35 3.798 -0.593 -4.676 1.00 0.00 O ATOM 511 CB LEU A 35 7.004 -0.541 -5.595 1.00 0.00 C ATOM 512 CG LEU A 35 8.245 -0.490 -4.701 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.264 0.479 -5.302 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.855 0.006 -3.308 1.00 0.00 C ATOM 0 H LEU A 35 7.096 -2.989 -6.093 1.00 0.00 H new ATOM 0 HA LEU A 35 6.047 -1.500 -3.926 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.284 -0.848 -6.603 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.562 0.452 -5.675 1.00 0.00 H new ATOM 0 HG LEU A 35 8.676 -1.488 -4.629 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.149 0.517 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.547 0.138 -6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.824 1.474 -5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.740 0.041 -2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.423 1.004 -3.385 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.123 -0.673 -2.872 1.00 0.00 H new ATOM 526 N LEU A 36 4.225 -1.382 -6.682 1.00 0.00 N ATOM 527 CA LEU A 36 2.858 -1.037 -7.153 1.00 0.00 C ATOM 528 C LEU A 36 1.850 -1.897 -6.397 1.00 0.00 C ATOM 529 O LEU A 36 0.788 -1.442 -6.019 1.00 0.00 O ATOM 530 CB LEU A 36 2.742 -1.311 -8.653 1.00 0.00 C ATOM 531 CG LEU A 36 1.366 -0.856 -9.151 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.509 -0.223 -10.536 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.428 -2.064 -9.239 1.00 0.00 C ATOM 0 H LEU A 36 4.829 -1.818 -7.379 1.00 0.00 H new ATOM 0 HA LEU A 36 2.660 0.019 -6.971 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.528 -0.783 -9.192 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.879 -2.374 -8.851 1.00 0.00 H new ATOM 0 HG LEU A 36 0.953 -0.125 -8.456 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.531 0.101 -10.891 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.176 0.637 -10.476 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.922 -0.955 -11.230 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.551 -1.740 -9.593 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.841 -2.796 -9.933 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.325 -2.517 -8.253 1.00 0.00 H new ATOM 545 N GLU A 37 2.179 -3.141 -6.167 1.00 0.00 N ATOM 546 CA GLU A 37 1.239 -4.029 -5.433 1.00 0.00 C ATOM 547 C GLU A 37 1.002 -3.452 -4.034 1.00 0.00 C ATOM 548 O GLU A 37 -0.104 -3.448 -3.534 1.00 0.00 O ATOM 549 CB GLU A 37 1.847 -5.432 -5.302 1.00 0.00 C ATOM 550 CG GLU A 37 2.134 -6.015 -6.690 1.00 0.00 C ATOM 551 CD GLU A 37 2.587 -7.472 -6.551 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.730 -7.924 -5.425 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.789 -8.107 -7.572 1.00 0.00 O ATOM 0 H GLU A 37 3.055 -3.576 -6.456 1.00 0.00 H new ATOM 0 HA GLU A 37 0.297 -4.093 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.768 -5.384 -4.722 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.162 -6.084 -4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.240 -5.959 -7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.906 -5.429 -7.189 1.00 0.00 H new ATOM 560 N MET A 38 2.033 -2.959 -3.402 1.00 0.00 N ATOM 561 CA MET A 38 1.866 -2.382 -2.037 1.00 0.00 C ATOM 562 C MET A 38 1.102 -1.062 -2.115 1.00 0.00 C ATOM 563 O MET A 38 0.182 -0.817 -1.358 1.00 0.00 O ATOM 564 CB MET A 38 3.239 -2.126 -1.430 1.00 0.00 C ATOM 565 CG MET A 38 3.933 -3.460 -1.177 1.00 0.00 C ATOM 566 SD MET A 38 2.997 -4.404 0.051 1.00 0.00 S ATOM 567 CE MET A 38 2.303 -5.627 -1.089 1.00 0.00 C ATOM 0 H MET A 38 2.983 -2.931 -3.772 1.00 0.00 H new ATOM 0 HA MET A 38 1.307 -3.085 -1.419 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.838 -1.513 -2.103 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.139 -1.572 -0.497 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.008 -4.025 -2.106 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.950 -3.292 -0.824 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.222 -5.674 -0.958 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.532 -5.339 -2.115 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.737 -6.605 -0.881 1.00 0.00 H new ATOM 577 N GLY A 39 1.465 -0.213 -3.030 1.00 0.00 N ATOM 578 CA GLY A 39 0.743 1.079 -3.156 1.00 0.00 C ATOM 579 C GLY A 39 -0.739 0.777 -3.338 1.00 0.00 C ATOM 580 O GLY A 39 -1.601 1.556 -2.980 1.00 0.00 O ATOM 0 H GLY A 39 2.227 -0.356 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.900 1.691 -2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.123 1.646 -4.006 1.00 0.00 H new ATOM 584 N TYR A 40 -1.034 -0.363 -3.897 1.00 0.00 N ATOM 585 CA TYR A 40 -2.451 -0.751 -4.122 1.00 0.00 C ATOM 586 C TYR A 40 -2.953 -1.629 -2.970 1.00 0.00 C ATOM 587 O TYR A 40 -3.973 -1.361 -2.366 1.00 0.00 O ATOM 588 CB TYR A 40 -2.545 -1.543 -5.426 1.00 0.00 C ATOM 589 CG TYR A 40 -3.941 -2.086 -5.589 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.333 -3.234 -4.887 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.843 -1.449 -6.449 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.626 -3.741 -5.043 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.137 -1.957 -6.605 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.529 -3.105 -5.902 1.00 0.00 C ATOM 595 OH TYR A 40 -7.803 -3.607 -6.056 1.00 0.00 O ATOM 0 H TYR A 40 -0.346 -1.048 -4.210 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.063 0.149 -4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.292 -0.903 -6.271 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.824 -2.361 -5.419 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.636 -3.727 -4.226 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.540 -0.566 -6.992 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.928 -4.624 -4.500 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.834 -1.465 -7.267 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.301 -3.047 -6.687 1.00 0.00 H new ATOM 605 N TYR A 41 -2.256 -2.696 -2.683 1.00 0.00 N ATOM 606 CA TYR A 41 -2.699 -3.611 -1.596 1.00 0.00 C ATOM 607 C TYR A 41 -2.353 -3.040 -0.216 1.00 0.00 C ATOM 608 O TYR A 41 -3.157 -3.080 0.691 1.00 0.00 O ATOM 609 CB TYR A 41 -2.023 -4.974 -1.769 1.00 0.00 C ATOM 610 CG TYR A 41 -2.643 -5.709 -2.934 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.862 -6.381 -2.767 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.002 -5.727 -4.179 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.438 -7.069 -3.842 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.579 -6.413 -5.252 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.796 -7.083 -5.086 1.00 0.00 C ATOM 616 OH TYR A 41 -4.362 -7.760 -6.146 1.00 0.00 O ATOM 0 H TYR A 41 -1.396 -2.972 -3.157 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.782 -3.720 -1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.954 -4.841 -1.938 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.131 -5.562 -0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.358 -6.368 -1.808 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.062 -5.211 -4.310 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.376 -7.588 -3.712 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.084 -6.426 -6.212 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.789 -7.669 -6.936 1.00 0.00 H new ATOM 626 N CYS A 42 -1.170 -2.526 -0.032 1.00 0.00 N ATOM 627 CA CYS A 42 -0.822 -1.983 1.313 1.00 0.00 C ATOM 628 C CYS A 42 -0.008 -0.694 1.192 1.00 0.00 C ATOM 629 O CYS A 42 1.176 -0.671 1.474 1.00 0.00 O ATOM 630 CB CYS A 42 -0.018 -3.022 2.085 1.00 0.00 C ATOM 631 SG CYS A 42 -0.685 -4.666 1.744 1.00 0.00 S ATOM 0 H CYS A 42 -0.439 -2.458 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.747 -1.756 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.032 -2.975 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.063 -2.813 3.154 1.00 0.00 H new ATOM 636 N PRO A 43 -0.642 0.375 0.796 1.00 0.00 N ATOM 637 CA PRO A 43 0.029 1.695 0.655 1.00 0.00 C ATOM 638 C PRO A 43 0.463 2.257 2.010 1.00 0.00 C ATOM 639 O PRO A 43 1.470 2.924 2.125 1.00 0.00 O ATOM 640 CB PRO A 43 -1.041 2.588 0.023 1.00 0.00 C ATOM 641 CG PRO A 43 -2.347 1.936 0.337 1.00 0.00 C ATOM 642 CD PRO A 43 -2.072 0.440 0.450 1.00 0.00 C ATOM 0 HA PRO A 43 0.939 1.628 0.059 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.999 3.598 0.431 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.894 2.673 -1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.760 2.325 1.267 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.078 2.137 -0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.691 -0.025 1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.282 -0.078 -0.486 1.00 0.00 H new ATOM 650 N VAL A 44 -0.293 1.990 3.039 1.00 0.00 N ATOM 651 CA VAL A 44 0.076 2.503 4.389 1.00 0.00 C ATOM 652 C VAL A 44 1.168 1.616 4.994 1.00 0.00 C ATOM 653 O VAL A 44 2.121 2.093 5.577 1.00 0.00 O ATOM 654 CB VAL A 44 -1.161 2.486 5.287 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.796 2.990 6.683 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.235 3.394 4.688 1.00 0.00 C ATOM 0 H VAL A 44 -1.150 1.439 3.004 1.00 0.00 H new ATOM 0 HA VAL A 44 0.451 3.523 4.305 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.538 1.466 5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.682 2.976 7.318 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.030 2.345 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.416 4.009 6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.118 3.383 5.327 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.852 4.412 4.615 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.502 3.035 3.694 1.00 0.00 H new ATOM 666 N THR A 45 1.031 0.326 4.858 1.00 0.00 N ATOM 667 CA THR A 45 2.048 -0.607 5.424 1.00 0.00 C ATOM 668 C THR A 45 3.431 -0.311 4.846 1.00 0.00 C ATOM 669 O THR A 45 4.432 -0.404 5.532 1.00 0.00 O ATOM 670 CB THR A 45 1.671 -2.045 5.065 1.00 0.00 C ATOM 671 OG1 THR A 45 0.351 -2.318 5.515 1.00 0.00 O ATOM 672 CG2 THR A 45 2.649 -3.010 5.731 1.00 0.00 C ATOM 0 H THR A 45 0.254 -0.125 4.376 1.00 0.00 H new ATOM 0 HA THR A 45 2.073 -0.475 6.506 1.00 0.00 H new ATOM 0 HB THR A 45 1.717 -2.172 3.983 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.198 -1.867 6.371 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.380 -4.035 5.475 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.660 -2.802 5.381 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.606 -2.883 6.813 1.00 0.00 H new ATOM 680 N CYS A 46 3.506 0.020 3.587 1.00 0.00 N ATOM 681 CA CYS A 46 4.841 0.285 2.983 1.00 0.00 C ATOM 682 C CYS A 46 5.253 1.748 3.199 1.00 0.00 C ATOM 683 O CYS A 46 6.367 2.132 2.902 1.00 0.00 O ATOM 684 CB CYS A 46 4.789 -0.042 1.492 1.00 0.00 C ATOM 685 SG CYS A 46 4.729 -1.841 1.275 1.00 0.00 S ATOM 0 H CYS A 46 2.710 0.118 2.956 1.00 0.00 H new ATOM 0 HA CYS A 46 5.586 -0.346 3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.913 0.420 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.664 0.368 0.987 1.00 0.00 H new ATOM 690 N GLY A 47 4.386 2.559 3.738 1.00 0.00 N ATOM 691 CA GLY A 47 4.764 3.980 3.991 1.00 0.00 C ATOM 692 C GLY A 47 4.631 4.813 2.717 1.00 0.00 C ATOM 693 O GLY A 47 5.394 5.731 2.490 1.00 0.00 O ATOM 0 H GLY A 47 3.438 2.303 4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.127 4.397 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.790 4.028 4.357 1.00 0.00 H new ATOM 697 N PHE A 48 3.663 4.524 1.893 1.00 0.00 N ATOM 698 CA PHE A 48 3.484 5.331 0.654 1.00 0.00 C ATOM 699 C PHE A 48 2.279 6.235 0.851 1.00 0.00 C ATOM 700 O PHE A 48 2.058 7.176 0.116 1.00 0.00 O ATOM 701 CB PHE A 48 3.227 4.410 -0.537 1.00 0.00 C ATOM 702 CG PHE A 48 4.347 3.406 -0.684 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.638 3.699 -0.222 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.089 2.177 -1.299 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.666 2.764 -0.378 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.117 1.244 -1.453 1.00 0.00 C ATOM 707 CZ PHE A 48 6.405 1.537 -0.991 1.00 0.00 C ATOM 0 H PHE A 48 2.991 3.768 2.023 1.00 0.00 H new ATOM 0 HA PHE A 48 4.382 5.918 0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.279 3.889 -0.403 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.139 5.001 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.839 4.647 0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.095 1.949 -1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.661 2.991 -0.025 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.918 0.295 -1.929 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.198 0.813 -1.109 1.00 0.00 H new ATOM 717 N CYS A 49 1.502 5.951 1.851 1.00 0.00 N ATOM 718 CA CYS A 49 0.307 6.778 2.126 1.00 0.00 C ATOM 719 C CYS A 49 0.022 6.758 3.626 1.00 0.00 C ATOM 720 O CYS A 49 0.670 6.060 4.382 1.00 0.00 O ATOM 721 CB CYS A 49 -0.886 6.212 1.362 1.00 0.00 C ATOM 722 SG CYS A 49 -2.054 7.543 0.990 1.00 0.00 S ATOM 0 H CYS A 49 1.647 5.173 2.495 1.00 0.00 H new ATOM 0 HA CYS A 49 0.482 7.805 1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.549 5.741 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.376 5.439 1.954 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.069 7.060 0.337 1.00 0.00 H new