USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot 180:sc= 0.00631 USER MOD Set 1.2: A 44 GLN : amide:sc= 0 X(o=0.0063,f=0.0063) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -2.67! K(o=-2.7!,f=-1.5) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -6.88! C(o=-6.9!,f=-5.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 76:sc= -0.0867 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.669 -1.301 -3.199 1.00 0.00 N ATOM 199 CA GLU A 15 9.974 -0.426 -2.073 1.00 0.00 C ATOM 200 C GLU A 15 8.699 0.178 -1.492 1.00 0.00 C ATOM 201 O GLU A 15 8.387 -0.017 -0.318 1.00 0.00 O ATOM 202 CB GLU A 15 10.928 0.688 -2.508 1.00 0.00 C ATOM 203 CG GLU A 15 12.395 0.314 -2.391 1.00 0.00 C ATOM 204 CD GLU A 15 12.877 -0.529 -3.557 1.00 0.00 C ATOM 205 OE1 GLU A 15 12.590 -1.744 -3.567 1.00 0.00 O ATOM 206 OE2 GLU A 15 13.539 0.027 -4.458 1.00 0.00 O ATOM 0 HA GLU A 15 10.456 -1.025 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.712 0.957 -3.542 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.738 1.574 -1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.994 1.223 -2.332 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.554 -0.233 -1.462 1.00 0.00 H new ATOM 213 N GLU A 16 7.967 0.912 -2.324 1.00 0.00 N ATOM 214 CA GLU A 16 6.726 1.546 -1.893 1.00 0.00 C ATOM 215 C GLU A 16 5.869 0.573 -1.088 1.00 0.00 C ATOM 216 O GLU A 16 5.232 0.956 -0.108 1.00 0.00 O ATOM 217 CB GLU A 16 5.940 2.054 -3.103 1.00 0.00 C ATOM 218 CG GLU A 16 6.648 3.160 -3.868 1.00 0.00 C ATOM 219 CD GLU A 16 5.942 3.519 -5.161 1.00 0.00 C ATOM 220 OE1 GLU A 16 4.695 3.591 -5.157 1.00 0.00 O ATOM 221 OE2 GLU A 16 6.637 3.729 -6.177 1.00 0.00 O ATOM 0 H GLU A 16 8.211 1.082 -3.300 1.00 0.00 H new ATOM 0 HA GLU A 16 6.983 2.391 -1.254 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.751 1.220 -3.779 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.969 2.419 -2.768 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.716 4.046 -3.237 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.668 2.847 -4.090 1.00 0.00 H new ATOM 228 N GLU A 17 5.859 -0.687 -1.512 1.00 0.00 N ATOM 229 CA GLU A 17 5.079 -1.715 -0.831 1.00 0.00 C ATOM 230 C GLU A 17 5.685 -2.046 0.530 1.00 0.00 C ATOM 231 O GLU A 17 5.071 -1.805 1.569 1.00 0.00 O ATOM 232 CB GLU A 17 5.003 -2.980 -1.689 1.00 0.00 C ATOM 233 CG GLU A 17 4.223 -2.794 -2.979 1.00 0.00 C ATOM 234 CD GLU A 17 4.309 -4.002 -3.892 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.354 -4.170 -4.555 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.332 -4.778 -3.944 1.00 0.00 O ATOM 0 H GLU A 17 6.381 -1.020 -2.322 1.00 0.00 H new ATOM 0 HA GLU A 17 4.072 -1.328 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.015 -3.307 -1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.541 -3.777 -1.106 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.178 -2.596 -2.742 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.602 -1.918 -3.505 1.00 0.00 H new ATOM 243 N GLU A 18 6.894 -2.599 0.514 1.00 0.00 N ATOM 244 CA GLU A 18 7.582 -2.964 1.747 1.00 0.00 C ATOM 245 C GLU A 18 7.357 -1.911 2.828 1.00 0.00 C ATOM 246 O GLU A 18 6.897 -2.222 3.927 1.00 0.00 O ATOM 247 CB GLU A 18 9.081 -3.134 1.489 1.00 0.00 C ATOM 248 CG GLU A 18 9.417 -4.334 0.620 1.00 0.00 C ATOM 249 CD GLU A 18 9.651 -5.594 1.429 1.00 0.00 C ATOM 250 OE1 GLU A 18 8.672 -6.130 1.989 1.00 0.00 O ATOM 251 OE2 GLU A 18 10.814 -6.045 1.504 1.00 0.00 O ATOM 0 H GLU A 18 7.416 -2.804 -0.338 1.00 0.00 H new ATOM 0 HA GLU A 18 7.171 -3.911 2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.463 -2.232 1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.597 -3.232 2.444 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.604 -4.506 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.308 -4.114 0.032 1.00 0.00 H new ATOM 258 N LYS A 19 7.684 -0.664 2.508 1.00 0.00 N ATOM 259 CA LYS A 19 7.518 0.437 3.450 1.00 0.00 C ATOM 260 C LYS A 19 6.056 0.592 3.853 1.00 0.00 C ATOM 261 O LYS A 19 5.749 0.948 4.992 1.00 0.00 O ATOM 262 CB LYS A 19 8.030 1.742 2.836 1.00 0.00 C ATOM 263 CG LYS A 19 6.968 2.511 2.069 1.00 0.00 C ATOM 264 CD LYS A 19 7.578 3.343 0.954 1.00 0.00 C ATOM 265 CE LYS A 19 8.284 4.575 1.500 1.00 0.00 C ATOM 266 NZ LYS A 19 9.146 5.221 0.473 1.00 0.00 N ATOM 0 H LYS A 19 8.066 -0.390 1.603 1.00 0.00 H new ATOM 0 HA LYS A 19 8.100 0.209 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.424 2.377 3.629 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.859 1.517 2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.244 1.813 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.423 3.161 2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.287 2.736 0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.797 3.649 0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.543 5.291 1.854 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.892 4.294 2.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.609 6.056 0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.870 4.546 0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.562 5.513 -0.337 1.00 0.00 H new ATOM 280 N LEU A 20 5.156 0.320 2.914 1.00 0.00 N ATOM 281 CA LEU A 20 3.724 0.428 3.173 1.00 0.00 C ATOM 282 C LEU A 20 3.290 -0.558 4.253 1.00 0.00 C ATOM 283 O LEU A 20 2.698 -0.170 5.261 1.00 0.00 O ATOM 284 CB LEU A 20 2.934 0.175 1.888 1.00 0.00 C ATOM 285 CG LEU A 20 1.425 0.410 1.971 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.130 1.815 2.472 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.774 0.178 0.615 1.00 0.00 C ATOM 0 H LEU A 20 5.392 0.023 1.967 1.00 0.00 H new ATOM 0 HA LEU A 20 3.518 1.438 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.339 0.815 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.105 -0.856 1.577 1.00 0.00 H new ATOM 0 HG LEU A 20 1.004 -0.302 2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.051 1.964 2.524 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.563 1.946 3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.564 2.544 1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.300 0.350 0.693 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.200 0.866 -0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.955 -0.848 0.295 1.00 0.00 H new ATOM 299 N LEU A 21 3.590 -1.834 4.036 1.00 0.00 N ATOM 300 CA LEU A 21 3.233 -2.877 4.992 1.00 0.00 C ATOM 301 C LEU A 21 3.741 -2.532 6.389 1.00 0.00 C ATOM 302 O LEU A 21 3.067 -2.788 7.387 1.00 0.00 O ATOM 303 CB LEU A 21 3.806 -4.223 4.546 1.00 0.00 C ATOM 304 CG LEU A 21 3.152 -4.857 3.318 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.016 -5.778 3.734 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.648 -3.781 2.367 1.00 0.00 C ATOM 0 H LEU A 21 4.079 -2.171 3.207 1.00 0.00 H new ATOM 0 HA LEU A 21 2.146 -2.946 5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.868 -4.093 4.340 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.726 -4.923 5.378 1.00 0.00 H new ATOM 0 HG LEU A 21 3.902 -5.452 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.563 -6.220 2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.405 -6.569 4.375 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.265 -5.206 4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.186 -4.250 1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.913 -3.159 2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.484 -3.162 2.042 1.00 0.00 H new ATOM 318 N HIS A 22 4.934 -1.948 6.451 1.00 0.00 N ATOM 319 CA HIS A 22 5.531 -1.566 7.726 1.00 0.00 C ATOM 320 C HIS A 22 4.728 -0.451 8.390 1.00 0.00 C ATOM 321 O HIS A 22 4.243 -0.605 9.511 1.00 0.00 O ATOM 322 CB HIS A 22 6.978 -1.115 7.520 1.00 0.00 C ATOM 323 CG HIS A 22 7.706 -0.837 8.798 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.201 -1.832 9.614 1.00 0.00 N ATOM 325 CD2 HIS A 22 8.025 0.333 9.400 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.790 -1.287 10.663 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.698 0.027 10.557 1.00 0.00 N ATOM 0 H HIS A 22 5.505 -1.729 5.635 1.00 0.00 H new ATOM 0 HA HIS A 22 5.519 -2.437 8.381 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.515 -1.885 6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.985 -0.216 6.904 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.793 1.323 9.037 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.266 -1.824 11.470 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.067 0.703 11.226 1.00 0.00 H new ATOM 336 N LEU A 23 4.593 0.671 7.691 1.00 0.00 N ATOM 337 CA LEU A 23 3.849 1.812 8.214 1.00 0.00 C ATOM 338 C LEU A 23 2.438 1.401 8.621 1.00 0.00 C ATOM 339 O LEU A 23 2.070 1.484 9.792 1.00 0.00 O ATOM 340 CB LEU A 23 3.787 2.926 7.168 1.00 0.00 C ATOM 341 CG LEU A 23 4.986 3.874 7.124 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.244 4.343 5.701 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.760 5.063 8.046 1.00 0.00 C ATOM 0 H LEU A 23 4.988 0.815 6.762 1.00 0.00 H new ATOM 0 HA LEU A 23 4.369 2.180 9.098 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.675 2.468 6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.889 3.517 7.348 1.00 0.00 H new ATOM 0 HG LEU A 23 5.866 3.332 7.471 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.101 5.017 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.451 3.482 5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.365 4.867 5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.623 5.727 8.002 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.869 5.605 7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.626 4.710 9.069 1.00 0.00 H new ATOM 355 N ALA A 24 1.652 0.957 7.646 1.00 0.00 N ATOM 356 CA ALA A 24 0.282 0.529 7.904 1.00 0.00 C ATOM 357 C ALA A 24 0.164 -0.144 9.267 1.00 0.00 C ATOM 358 O ALA A 24 -0.723 0.181 10.057 1.00 0.00 O ATOM 359 CB ALA A 24 -0.193 -0.412 6.806 1.00 0.00 C ATOM 0 H ALA A 24 1.940 0.884 6.670 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.354 1.414 7.909 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.217 -0.723 7.012 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.156 0.102 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.453 -1.289 6.774 1.00 0.00 H new ATOM 365 N LYS A 25 1.064 -1.083 9.538 1.00 0.00 N ATOM 366 CA LYS A 25 1.063 -1.802 10.806 1.00 0.00 C ATOM 367 C LYS A 25 1.382 -0.862 11.965 1.00 0.00 C ATOM 368 O LYS A 25 0.746 -0.922 13.019 1.00 0.00 O ATOM 369 CB LYS A 25 2.079 -2.946 10.769 1.00 0.00 C ATOM 370 CG LYS A 25 2.297 -3.610 12.118 1.00 0.00 C ATOM 371 CD LYS A 25 3.418 -2.940 12.894 1.00 0.00 C ATOM 372 CE LYS A 25 4.132 -3.926 13.805 1.00 0.00 C ATOM 373 NZ LYS A 25 4.684 -3.262 15.018 1.00 0.00 N ATOM 0 H LYS A 25 1.804 -1.364 8.895 1.00 0.00 H new ATOM 0 HA LYS A 25 0.066 -2.215 10.960 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.742 -3.697 10.054 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.032 -2.563 10.404 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.375 -3.568 12.699 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.534 -4.664 11.972 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.133 -2.503 12.197 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.012 -2.122 13.489 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.438 -4.711 14.105 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.940 -4.408 13.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.163 -3.968 15.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.366 -2.530 14.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.910 -2.824 15.556 1.00 0.00 H new ATOM 387 N LEU A 26 2.367 0.005 11.763 1.00 0.00 N ATOM 388 CA LEU A 26 2.769 0.959 12.791 1.00 0.00 C ATOM 389 C LEU A 26 1.598 1.847 13.197 1.00 0.00 C ATOM 390 O LEU A 26 1.269 1.955 14.378 1.00 0.00 O ATOM 391 CB LEU A 26 3.928 1.822 12.288 1.00 0.00 C ATOM 392 CG LEU A 26 5.260 1.101 12.079 1.00 0.00 C ATOM 393 CD1 LEU A 26 6.050 1.754 10.956 1.00 0.00 C ATOM 394 CD2 LEU A 26 6.070 1.093 13.368 1.00 0.00 C ATOM 0 H LEU A 26 2.902 0.068 10.897 1.00 0.00 H new ATOM 0 HA LEU A 26 3.095 0.397 13.666 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.632 2.277 11.343 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.085 2.634 12.998 1.00 0.00 H new ATOM 0 HG LEU A 26 5.052 0.069 11.797 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.995 1.227 10.822 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.474 1.708 10.032 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.248 2.796 11.208 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.015 0.576 13.201 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.268 2.119 13.680 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.508 0.579 14.148 1.00 0.00 H new ATOM 406 N MET A 27 0.971 2.479 12.211 1.00 0.00 N ATOM 407 CA MET A 27 -0.167 3.355 12.466 1.00 0.00 C ATOM 408 C MET A 27 -1.292 3.089 11.471 1.00 0.00 C ATOM 409 O MET A 27 -1.438 3.781 10.463 1.00 0.00 O ATOM 410 CB MET A 27 0.264 4.821 12.387 1.00 0.00 C ATOM 411 CG MET A 27 1.602 5.098 13.053 1.00 0.00 C ATOM 412 SD MET A 27 2.120 6.817 12.882 1.00 0.00 S ATOM 413 CE MET A 27 3.026 6.746 11.339 1.00 0.00 C ATOM 0 H MET A 27 1.231 2.401 11.228 1.00 0.00 H new ATOM 0 HA MET A 27 -0.537 3.146 13.470 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.320 5.119 11.340 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.501 5.442 12.854 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.536 4.846 14.111 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.362 4.449 12.618 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.410 7.737 11.097 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.858 6.048 11.437 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.362 6.410 10.542 1.00 0.00 H new ATOM 423 N PRO A 28 -2.107 2.063 11.758 1.00 0.00 N ATOM 424 CA PRO A 28 -3.233 1.683 10.900 1.00 0.00 C ATOM 425 C PRO A 28 -4.358 2.712 10.930 1.00 0.00 C ATOM 426 O PRO A 28 -5.373 2.558 10.251 1.00 0.00 O ATOM 427 CB PRO A 28 -3.705 0.357 11.501 1.00 0.00 C ATOM 428 CG PRO A 28 -3.276 0.414 12.927 1.00 0.00 C ATOM 429 CD PRO A 28 -1.991 1.196 12.942 1.00 0.00 C ATOM 0 HA PRO A 28 -2.941 1.612 9.852 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.786 0.247 11.417 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.257 -0.493 10.986 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.034 0.897 13.544 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.128 -0.588 13.330 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.885 1.778 13.858 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.121 0.542 12.878 1.00 0.00 H new ATOM 437 N THR A 29 -4.171 3.764 11.722 1.00 0.00 N ATOM 438 CA THR A 29 -5.170 4.818 11.841 1.00 0.00 C ATOM 439 C THR A 29 -4.541 6.195 11.657 1.00 0.00 C ATOM 440 O THR A 29 -5.047 7.191 12.172 1.00 0.00 O ATOM 441 CB THR A 29 -5.879 4.769 13.207 1.00 0.00 C ATOM 442 OG1 THR A 29 -4.910 4.729 14.261 1.00 0.00 O ATOM 443 CG2 THR A 29 -6.788 3.552 13.301 1.00 0.00 C ATOM 0 H THR A 29 -3.336 3.908 12.290 1.00 0.00 H new ATOM 0 HA THR A 29 -5.904 4.648 11.053 1.00 0.00 H new ATOM 0 HB THR A 29 -6.488 5.667 13.308 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.369 4.700 15.126 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.278 3.538 14.274 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.542 3.600 12.516 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.195 2.645 13.180 1.00 0.00 H new ATOM 451 N GLN A 30 -3.436 6.242 10.920 1.00 0.00 N ATOM 452 CA GLN A 30 -2.739 7.498 10.669 1.00 0.00 C ATOM 453 C GLN A 30 -2.381 7.636 9.193 1.00 0.00 C ATOM 454 O GLN A 30 -1.315 8.147 8.848 1.00 0.00 O ATOM 455 CB GLN A 30 -1.472 7.582 11.523 1.00 0.00 C ATOM 456 CG GLN A 30 -1.750 7.724 13.010 1.00 0.00 C ATOM 457 CD GLN A 30 -2.814 8.762 13.309 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.695 9.922 12.913 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.863 8.350 14.011 1.00 0.00 N ATOM 0 H GLN A 30 -3.004 5.426 10.487 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.407 8.316 10.940 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.872 6.687 11.358 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.875 8.431 11.191 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.065 6.760 13.410 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.828 7.996 13.524 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.921 7.379 14.319 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.611 9.004 14.242 1.00 0.00 H new ATOM 468 N TRP A 31 -3.277 7.178 8.326 1.00 0.00 N ATOM 469 CA TRP A 31 -3.055 7.251 6.887 1.00 0.00 C ATOM 470 C TRP A 31 -2.684 8.668 6.464 1.00 0.00 C ATOM 471 O TRP A 31 -1.796 8.865 5.634 1.00 0.00 O ATOM 472 CB TRP A 31 -4.305 6.792 6.134 1.00 0.00 C ATOM 473 CG TRP A 31 -4.774 5.427 6.537 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.885 5.126 7.272 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.144 4.179 6.230 1.00 0.00 C ATOM 476 NE1 TRP A 31 -5.984 3.766 7.440 1.00 0.00 N ATOM 477 CE2 TRP A 31 -4.929 3.162 6.809 1.00 0.00 C ATOM 478 CE3 TRP A 31 -2.996 3.820 5.519 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.598 1.814 6.700 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.669 2.482 5.412 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.468 1.492 5.999 1.00 0.00 C ATOM 0 H TRP A 31 -4.164 6.752 8.595 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.225 6.589 6.639 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.108 7.509 6.306 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.098 6.796 5.064 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.583 5.851 7.664 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.723 3.284 7.952 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.375 4.576 5.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.212 1.049 7.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.782 2.194 4.867 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.186 0.454 5.896 1.00 0.00 H new ATOM 492 N ARG A 32 -3.367 9.651 7.040 1.00 0.00 N ATOM 493 CA ARG A 32 -3.109 11.050 6.722 1.00 0.00 C ATOM 494 C ARG A 32 -1.662 11.420 7.034 1.00 0.00 C ATOM 495 O ARG A 32 -1.145 12.423 6.540 1.00 0.00 O ATOM 496 CB ARG A 32 -4.059 11.958 7.504 1.00 0.00 C ATOM 497 CG ARG A 32 -5.394 12.183 6.813 1.00 0.00 C ATOM 498 CD ARG A 32 -6.007 13.518 7.206 1.00 0.00 C ATOM 499 NE ARG A 32 -5.270 14.646 6.642 1.00 0.00 N ATOM 500 CZ ARG A 32 -5.307 15.874 7.147 1.00 0.00 C ATOM 501 NH1 ARG A 32 -6.041 16.131 8.221 1.00 0.00 N ATOM 502 NH2 ARG A 32 -4.609 16.848 6.577 1.00 0.00 N ATOM 0 H ARG A 32 -4.104 9.504 7.730 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.281 11.191 5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.237 11.522 8.487 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.576 12.922 7.665 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.256 12.149 5.732 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.080 11.376 7.072 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.042 13.555 6.867 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.024 13.603 8.293 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.696 14.482 5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.579 15.385 8.662 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.068 17.075 8.607 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.044 16.654 5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.638 17.791 6.965 1.00 0.00 H new ATOM 516 N THR A 33 -1.013 10.605 7.860 1.00 0.00 N ATOM 517 CA THR A 33 0.373 10.847 8.240 1.00 0.00 C ATOM 518 C THR A 33 1.329 10.017 7.392 1.00 0.00 C ATOM 519 O THR A 33 2.406 10.482 7.019 1.00 0.00 O ATOM 520 CB THR A 33 0.612 10.525 9.728 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.365 11.191 10.536 1.00 0.00 O ATOM 522 CG2 THR A 33 2.008 10.951 10.156 1.00 0.00 C ATOM 0 H THR A 33 -1.426 9.771 8.279 1.00 0.00 H new ATOM 0 HA THR A 33 0.567 11.906 8.069 1.00 0.00 H new ATOM 0 HB THR A 33 0.521 9.447 9.864 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.208 10.980 11.480 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.154 10.714 11.210 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.749 10.420 9.559 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.123 12.025 10.007 1.00 0.00 H new ATOM 530 N ILE A 34 0.929 8.786 7.091 1.00 0.00 N ATOM 531 CA ILE A 34 1.750 7.892 6.285 1.00 0.00 C ATOM 532 C ILE A 34 1.804 8.354 4.833 1.00 0.00 C ATOM 533 O ILE A 34 2.778 8.099 4.126 1.00 0.00 O ATOM 534 CB ILE A 34 1.222 6.446 6.333 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.194 5.937 7.776 1.00 0.00 C ATOM 536 CG2 ILE A 34 2.080 5.539 5.463 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.364 4.686 7.959 1.00 0.00 C ATOM 0 H ILE A 34 0.041 8.385 7.393 1.00 0.00 H new ATOM 0 HA ILE A 34 2.754 7.918 6.709 1.00 0.00 H new ATOM 0 HB ILE A 34 0.204 6.434 5.943 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.215 5.737 8.102 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.801 6.722 8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.694 4.521 5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.054 5.892 4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.108 5.554 5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.389 4.382 9.006 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.666 4.886 7.664 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.770 3.886 7.339 1.00 0.00 H new ATOM 549 N ALA A 35 0.750 9.035 4.395 1.00 0.00 N ATOM 550 CA ALA A 35 0.679 9.537 3.029 1.00 0.00 C ATOM 551 C ALA A 35 1.904 10.379 2.688 1.00 0.00 C ATOM 552 O ALA A 35 2.642 10.092 1.746 1.00 0.00 O ATOM 553 CB ALA A 35 -0.593 10.347 2.830 1.00 0.00 C ATOM 0 H ALA A 35 -0.066 9.252 4.967 1.00 0.00 H new ATOM 0 HA ALA A 35 0.661 8.681 2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.633 10.716 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.460 9.715 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.599 11.191 3.520 1.00 0.00 H new ATOM 559 N PRO A 36 2.126 11.446 3.471 1.00 0.00 N ATOM 560 CA PRO A 36 3.260 12.352 3.271 1.00 0.00 C ATOM 561 C PRO A 36 4.593 11.697 3.618 1.00 0.00 C ATOM 562 O PRO A 36 5.658 12.238 3.318 1.00 0.00 O ATOM 563 CB PRO A 36 2.966 13.506 4.232 1.00 0.00 C ATOM 564 CG PRO A 36 2.109 12.907 5.293 1.00 0.00 C ATOM 565 CD PRO A 36 1.286 11.848 4.612 1.00 0.00 C ATOM 0 HA PRO A 36 3.357 12.660 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.885 13.917 4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.454 14.323 3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.717 12.477 6.089 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.471 13.662 5.752 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.082 11.008 5.276 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.322 12.237 4.284 1.00 0.00 H new ATOM 573 N ILE A 37 4.527 10.530 4.251 1.00 0.00 N ATOM 574 CA ILE A 37 5.729 9.802 4.637 1.00 0.00 C ATOM 575 C ILE A 37 6.149 8.819 3.549 1.00 0.00 C ATOM 576 O ILE A 37 7.287 8.350 3.528 1.00 0.00 O ATOM 577 CB ILE A 37 5.523 9.034 5.956 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.294 10.012 7.110 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.721 8.141 6.241 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.780 9.351 8.369 1.00 0.00 C ATOM 0 H ILE A 37 3.654 10.069 4.507 1.00 0.00 H new ATOM 0 HA ILE A 37 6.516 10.543 4.777 1.00 0.00 H new ATOM 0 HB ILE A 37 4.639 8.403 5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.231 10.523 7.334 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.583 10.775 6.793 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.561 7.605 7.176 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.842 7.425 5.428 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.619 8.753 6.323 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.641 10.104 9.145 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.827 8.864 8.161 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.501 8.608 8.710 1.00 0.00 H new ATOM 592 N ILE A 38 5.222 8.512 2.647 1.00 0.00 N ATOM 593 CA ILE A 38 5.497 7.587 1.555 1.00 0.00 C ATOM 594 C ILE A 38 5.528 8.313 0.214 1.00 0.00 C ATOM 595 O ILE A 38 6.284 7.947 -0.685 1.00 0.00 O ATOM 596 CB ILE A 38 4.448 6.461 1.493 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.559 5.563 2.726 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.620 5.646 0.220 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.714 4.311 2.640 1.00 0.00 C ATOM 0 H ILE A 38 4.275 8.890 2.651 1.00 0.00 H new ATOM 0 HA ILE A 38 6.476 7.150 1.751 1.00 0.00 H new ATOM 0 HB ILE A 38 3.455 6.910 1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.602 5.279 2.866 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.263 6.132 3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.871 4.854 0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.496 6.295 -0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.616 5.204 0.203 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.842 3.722 3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.665 4.587 2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.025 3.721 1.778 1.00 0.00 H new ATOM 611 N GLY A 39 4.700 9.346 0.088 1.00 0.00 N ATOM 612 CA GLY A 39 4.649 10.109 -1.146 1.00 0.00 C ATOM 613 C GLY A 39 3.259 10.141 -1.751 1.00 0.00 C ATOM 614 O GLY A 39 2.887 11.106 -2.417 1.00 0.00 O ATOM 0 H GLY A 39 4.064 9.668 0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.981 11.129 -0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.345 9.678 -1.865 1.00 0.00 H new ATOM 618 N ARG A 40 2.490 9.082 -1.519 1.00 0.00 N ATOM 619 CA ARG A 40 1.135 8.991 -2.048 1.00 0.00 C ATOM 620 C ARG A 40 0.127 9.582 -1.066 1.00 0.00 C ATOM 621 O ARG A 40 0.492 10.031 0.021 1.00 0.00 O ATOM 622 CB ARG A 40 0.778 7.534 -2.348 1.00 0.00 C ATOM 623 CG ARG A 40 1.183 7.082 -3.741 1.00 0.00 C ATOM 624 CD ARG A 40 2.616 6.575 -3.767 1.00 0.00 C ATOM 625 NE ARG A 40 3.570 7.642 -4.056 1.00 0.00 N ATOM 626 CZ ARG A 40 4.850 7.599 -3.706 1.00 0.00 C ATOM 627 NH1 ARG A 40 5.328 6.546 -3.056 1.00 0.00 N ATOM 628 NH2 ARG A 40 5.656 8.610 -4.005 1.00 0.00 N ATOM 0 H ARG A 40 2.783 8.275 -0.968 1.00 0.00 H new ATOM 0 HA ARG A 40 1.094 9.565 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.261 6.891 -1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.297 7.401 -2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.511 6.293 -4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.077 7.912 -4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.858 6.123 -2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.710 5.792 -4.519 1.00 0.00 H new ATOM 0 HE ARG A 40 3.234 8.466 -4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.712 5.767 -2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.312 6.515 -2.788 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.292 9.422 -4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.639 8.575 -3.735 1.00 0.00 H new ATOM 642 N THR A 41 -1.144 9.578 -1.456 1.00 0.00 N ATOM 643 CA THR A 41 -2.204 10.114 -0.612 1.00 0.00 C ATOM 644 C THR A 41 -2.790 9.032 0.288 1.00 0.00 C ATOM 645 O THR A 41 -2.730 7.845 -0.032 1.00 0.00 O ATOM 646 CB THR A 41 -3.335 10.732 -1.455 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.952 9.723 -2.262 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.801 11.844 -2.345 1.00 0.00 C ATOM 0 H THR A 41 -1.464 9.209 -2.352 1.00 0.00 H new ATOM 0 HA THR A 41 -1.754 10.892 0.005 1.00 0.00 H new ATOM 0 HB THR A 41 -4.075 11.156 -0.776 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.671 10.124 -2.794 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.618 12.265 -2.931 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.358 12.624 -1.726 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.043 11.440 -3.017 1.00 0.00 H new ATOM 656 N ALA A 42 -3.357 9.449 1.416 1.00 0.00 N ATOM 657 CA ALA A 42 -3.956 8.516 2.361 1.00 0.00 C ATOM 658 C ALA A 42 -4.804 7.473 1.640 1.00 0.00 C ATOM 659 O ALA A 42 -4.765 6.289 1.973 1.00 0.00 O ATOM 660 CB ALA A 42 -4.796 9.266 3.384 1.00 0.00 C ATOM 0 H ALA A 42 -3.414 10.428 1.697 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.151 7.996 2.880 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.237 8.556 4.083 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.165 9.968 3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.589 9.813 2.873 1.00 0.00 H new ATOM 666 N ALA A 43 -5.571 7.922 0.652 1.00 0.00 N ATOM 667 CA ALA A 43 -6.428 7.028 -0.117 1.00 0.00 C ATOM 668 C ALA A 43 -5.602 5.995 -0.876 1.00 0.00 C ATOM 669 O ALA A 43 -5.819 4.791 -0.738 1.00 0.00 O ATOM 670 CB ALA A 43 -7.294 7.826 -1.080 1.00 0.00 C ATOM 0 H ALA A 43 -5.616 8.900 0.365 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.075 6.496 0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.929 7.146 -1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.918 8.521 -0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.656 8.384 -1.765 1.00 0.00 H new ATOM 676 N GLN A 44 -4.656 6.473 -1.678 1.00 0.00 N ATOM 677 CA GLN A 44 -3.800 5.590 -2.460 1.00 0.00 C ATOM 678 C GLN A 44 -3.094 4.580 -1.561 1.00 0.00 C ATOM 679 O GLN A 44 -2.988 3.400 -1.900 1.00 0.00 O ATOM 680 CB GLN A 44 -2.767 6.405 -3.240 1.00 0.00 C ATOM 681 CG GLN A 44 -3.258 6.864 -4.604 1.00 0.00 C ATOM 682 CD GLN A 44 -2.161 7.497 -5.437 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.372 6.801 -6.076 1.00 0.00 O ATOM 684 NE2 GLN A 44 -2.105 8.823 -5.434 1.00 0.00 N ATOM 0 H GLN A 44 -4.463 7.467 -1.803 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.429 5.045 -3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.486 7.278 -2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.866 5.805 -3.370 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.672 6.011 -5.143 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.068 7.581 -4.472 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.780 9.361 -4.890 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.387 9.304 -5.976 1.00 0.00 H new ATOM 693 N CYS A 45 -2.613 5.050 -0.416 1.00 0.00 N ATOM 694 CA CYS A 45 -1.916 4.187 0.532 1.00 0.00 C ATOM 695 C CYS A 45 -2.847 3.105 1.068 1.00 0.00 C ATOM 696 O CYS A 45 -2.511 1.920 1.054 1.00 0.00 O ATOM 697 CB CYS A 45 -1.356 5.015 1.689 1.00 0.00 C ATOM 698 SG CYS A 45 -0.004 6.120 1.220 1.00 0.00 S ATOM 0 H CYS A 45 -2.692 6.023 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.091 3.704 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.162 5.608 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.005 4.339 2.469 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.485 7.152 0.592 1.00 0.00 H new ATOM 704 N LEU A 46 -4.016 3.519 1.542 1.00 0.00 N ATOM 705 CA LEU A 46 -4.996 2.585 2.086 1.00 0.00 C ATOM 706 C LEU A 46 -5.455 1.596 1.019 1.00 0.00 C ATOM 707 O LEU A 46 -5.346 0.383 1.197 1.00 0.00 O ATOM 708 CB LEU A 46 -6.200 3.346 2.644 1.00 0.00 C ATOM 709 CG LEU A 46 -7.458 2.515 2.901 1.00 0.00 C ATOM 710 CD1 LEU A 46 -7.205 1.488 3.993 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.626 3.417 3.275 1.00 0.00 C ATOM 0 H LEU A 46 -4.309 4.496 1.561 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.521 2.027 2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.904 3.819 3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.453 4.146 1.949 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.714 1.985 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.111 0.906 4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.398 0.822 3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.924 1.998 4.914 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.513 2.809 3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.380 3.975 4.178 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.823 4.114 2.460 1.00 0.00 H new ATOM 723 N GLU A 47 -5.965 2.122 -0.089 1.00 0.00 N ATOM 724 CA GLU A 47 -6.439 1.285 -1.185 1.00 0.00 C ATOM 725 C GLU A 47 -5.388 0.247 -1.569 1.00 0.00 C ATOM 726 O GLU A 47 -5.670 -0.950 -1.620 1.00 0.00 O ATOM 727 CB GLU A 47 -6.791 2.146 -2.400 1.00 0.00 C ATOM 728 CG GLU A 47 -7.782 1.488 -3.345 1.00 0.00 C ATOM 729 CD GLU A 47 -9.203 1.526 -2.818 1.00 0.00 C ATOM 730 OE1 GLU A 47 -9.543 2.485 -2.094 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.976 0.596 -3.131 1.00 0.00 O ATOM 0 H GLU A 47 -6.061 3.124 -0.252 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.335 0.763 -0.849 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.205 3.094 -2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.878 2.377 -2.948 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.744 1.989 -4.312 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.487 0.452 -3.511 1.00 0.00 H new ATOM 738 N HIS A 48 -4.174 0.716 -1.841 1.00 0.00 N ATOM 739 CA HIS A 48 -3.080 -0.170 -2.222 1.00 0.00 C ATOM 740 C HIS A 48 -2.789 -1.180 -1.116 1.00 0.00 C ATOM 741 O HIS A 48 -2.799 -2.389 -1.348 1.00 0.00 O ATOM 742 CB HIS A 48 -1.822 0.642 -2.531 1.00 0.00 C ATOM 743 CG HIS A 48 -0.800 -0.114 -3.324 1.00 0.00 C ATOM 744 ND1 HIS A 48 -1.050 -0.624 -4.580 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.479 -0.444 -3.032 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.032 -1.237 -5.027 1.00 0.00 C ATOM 747 NE2 HIS A 48 0.975 -1.142 -4.107 1.00 0.00 N ATOM 0 H HIS A 48 -3.923 1.704 -1.805 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.381 -0.714 -3.117 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -2.105 1.540 -3.081 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.372 0.971 -1.594 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.011 -0.204 -2.123 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.129 -1.732 -5.982 1.00 0.00 H new ATOM 0 HE2 HIS A 48 1.918 -1.524 -4.182 1.00 0.00 H new ATOM 756 N TYR A 49 -2.529 -0.676 0.085 1.00 0.00 N ATOM 757 CA TYR A 49 -2.232 -1.534 1.226 1.00 0.00 C ATOM 758 C TYR A 49 -3.228 -2.687 1.315 1.00 0.00 C ATOM 759 O TYR A 49 -2.865 -3.849 1.136 1.00 0.00 O ATOM 760 CB TYR A 49 -2.259 -0.722 2.522 1.00 0.00 C ATOM 761 CG TYR A 49 -2.267 -1.575 3.771 1.00 0.00 C ATOM 762 CD1 TYR A 49 -1.174 -2.365 4.103 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.369 -1.591 4.617 1.00 0.00 C ATOM 764 CE1 TYR A 49 -1.177 -3.147 5.243 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.380 -2.368 5.760 1.00 0.00 C ATOM 766 CZ TYR A 49 -2.282 -3.144 6.068 1.00 0.00 C ATOM 767 OH TYR A 49 -2.291 -3.921 7.204 1.00 0.00 O ATOM 0 H TYR A 49 -2.518 0.322 0.294 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.234 -1.949 1.085 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.390 -0.064 2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.142 -0.083 2.523 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.307 -2.368 3.459 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -4.231 -0.986 4.378 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.319 -3.757 5.486 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -4.244 -2.368 6.408 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.143 -3.803 7.674 1.00 0.00 H new ATOM 777 N GLU A 50 -4.485 -2.355 1.591 1.00 0.00 N ATOM 778 CA GLU A 50 -5.533 -3.362 1.704 1.00 0.00 C ATOM 779 C GLU A 50 -5.421 -4.392 0.583 1.00 0.00 C ATOM 780 O GLU A 50 -5.492 -5.597 0.822 1.00 0.00 O ATOM 781 CB GLU A 50 -6.913 -2.701 1.667 1.00 0.00 C ATOM 782 CG GLU A 50 -7.240 -1.908 2.921 1.00 0.00 C ATOM 783 CD GLU A 50 -7.743 -2.784 4.052 1.00 0.00 C ATOM 784 OE1 GLU A 50 -7.147 -3.857 4.282 1.00 0.00 O ATOM 785 OE2 GLU A 50 -8.733 -2.397 4.706 1.00 0.00 O ATOM 0 H GLU A 50 -4.802 -1.397 1.740 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.408 -3.873 2.659 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.966 -2.038 0.803 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.672 -3.471 1.525 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.349 -1.373 3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.994 -1.157 2.685 1.00 0.00 H new ATOM 792 N PHE A 51 -5.246 -3.907 -0.642 1.00 0.00 N ATOM 793 CA PHE A 51 -5.125 -4.784 -1.801 1.00 0.00 C ATOM 794 C PHE A 51 -3.981 -5.776 -1.616 1.00 0.00 C ATOM 795 O PHE A 51 -4.077 -6.935 -2.022 1.00 0.00 O ATOM 796 CB PHE A 51 -4.900 -3.959 -3.070 1.00 0.00 C ATOM 797 CG PHE A 51 -4.492 -4.784 -4.257 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.435 -5.503 -4.974 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.166 -4.842 -4.655 1.00 0.00 C ATOM 800 CE1 PHE A 51 -5.064 -6.263 -6.067 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.789 -5.600 -5.747 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.739 -6.313 -6.454 1.00 0.00 C ATOM 0 H PHE A 51 -5.185 -2.912 -0.858 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.055 -5.344 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.816 -3.420 -3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.131 -3.211 -2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.472 -5.469 -4.675 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.419 -4.289 -4.106 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.809 -6.817 -6.618 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.752 -5.635 -6.048 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.446 -6.908 -7.307 1.00 0.00 H new ATOM 812 N LEU A 52 -2.899 -5.313 -1.001 1.00 0.00 N ATOM 813 CA LEU A 52 -1.734 -6.159 -0.762 1.00 0.00 C ATOM 814 C LEU A 52 -2.097 -7.348 0.122 1.00 0.00 C ATOM 815 O LEU A 52 -1.692 -8.480 -0.145 1.00 0.00 O ATOM 816 CB LEU A 52 -0.615 -5.347 -0.108 1.00 0.00 C ATOM 817 CG LEU A 52 -0.127 -4.126 -0.889 1.00 0.00 C ATOM 818 CD1 LEU A 52 0.574 -3.145 0.037 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.800 -4.552 -2.019 1.00 0.00 C ATOM 0 H LEU A 52 -2.803 -4.357 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.387 -6.537 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.960 -5.013 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.235 -6.008 0.062 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.993 -3.627 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.914 -2.283 -0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.120 -2.815 0.810 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.431 -3.632 0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.138 -3.671 -2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.662 -5.075 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.265 -5.216 -2.698 1.00 0.00 H new ATOM 831 N LEU A 53 -2.866 -7.085 1.173 1.00 0.00 N ATOM 832 CA LEU A 53 -3.286 -8.134 2.095 1.00 0.00 C ATOM 833 C LEU A 53 -3.973 -9.273 1.348 1.00 0.00 C ATOM 834 O LEU A 53 -3.595 -10.436 1.486 1.00 0.00 O ATOM 835 CB LEU A 53 -4.230 -7.561 3.154 1.00 0.00 C ATOM 836 CG LEU A 53 -3.592 -6.641 4.195 1.00 0.00 C ATOM 837 CD1 LEU A 53 -2.512 -7.380 4.970 1.00 0.00 C ATOM 838 CD2 LEU A 53 -3.018 -5.399 3.529 1.00 0.00 C ATOM 0 H LEU A 53 -3.211 -6.154 1.408 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.397 -8.530 2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.021 -7.009 2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.706 -8.392 3.675 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.365 -6.328 4.897 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.069 -6.709 5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.952 -8.238 5.479 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.740 -7.723 4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.568 -4.756 4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.259 -5.693 2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.815 -4.858 3.020 1.00 0.00 H new ATOM 850 N ASP A 54 -4.982 -8.930 0.555 1.00 0.00 N ATOM 851 CA ASP A 54 -5.720 -9.923 -0.217 1.00 0.00 C ATOM 852 C ASP A 54 -4.824 -10.565 -1.272 1.00 0.00 C ATOM 853 O ASP A 54 -4.892 -11.772 -1.508 1.00 0.00 O ATOM 854 CB ASP A 54 -6.936 -9.280 -0.886 1.00 0.00 C ATOM 855 CG ASP A 54 -8.037 -10.281 -1.170 1.00 0.00 C ATOM 856 OD1 ASP A 54 -8.307 -11.130 -0.295 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.630 -10.217 -2.267 1.00 0.00 O ATOM 0 H ASP A 54 -5.308 -7.972 0.430 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.061 -10.700 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.325 -8.489 -0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.627 -8.810 -1.819 1.00 0.00 H new ATOM 862 N LYS A 55 -3.986 -9.751 -1.905 1.00 0.00 N ATOM 863 CA LYS A 55 -3.076 -10.239 -2.935 1.00 0.00 C ATOM 864 C LYS A 55 -2.139 -11.303 -2.373 1.00 0.00 C ATOM 865 O LYS A 55 -1.934 -12.350 -2.987 1.00 0.00 O ATOM 866 CB LYS A 55 -2.261 -9.081 -3.514 1.00 0.00 C ATOM 867 CG LYS A 55 -1.150 -9.527 -4.448 1.00 0.00 C ATOM 868 CD LYS A 55 0.023 -8.561 -4.420 1.00 0.00 C ATOM 869 CE LYS A 55 0.803 -8.593 -5.726 1.00 0.00 C ATOM 870 NZ LYS A 55 1.625 -9.829 -5.850 1.00 0.00 N ATOM 0 H LYS A 55 -3.918 -8.750 -1.723 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.673 -10.688 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.930 -8.411 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.827 -8.508 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.810 -10.522 -4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.536 -9.603 -5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.341 -7.550 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.686 -8.816 -3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.110 -8.532 -6.565 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.451 -7.718 -5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.141 -9.813 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.304 -9.875 -5.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.004 -10.663 -5.820 1.00 0.00 H new ATOM 884 N ALA A 56 -1.573 -11.028 -1.202 1.00 0.00 N ATOM 885 CA ALA A 56 -0.660 -11.964 -0.557 1.00 0.00 C ATOM 886 C ALA A 56 -1.256 -13.367 -0.508 1.00 0.00 C ATOM 887 O ALA A 56 -0.591 -14.345 -0.847 1.00 0.00 O ATOM 888 CB ALA A 56 -0.318 -11.484 0.846 1.00 0.00 C ATOM 0 H ALA A 56 -1.731 -10.165 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 56 0.255 -12.007 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.364 -12.192 1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.157 -10.505 0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.230 -11.411 1.438 1.00 0.00 H new