USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 419 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 Single : A 19 GLN : amide:sc= -1.98 K(o=-2,f=-6.7!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0448 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.391 USER MOD Single : A 37 GLN : amide:sc= -0.508 X(o=-0.51,f=-0.51) USER MOD Single : A 38 GLN : amide:sc= -0.515 K(o=-0.52,f=-1.1!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.21) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.137 USER MOD ----------------------------------------------------------------- ATOM 229 N GLN A 19 1.065 -7.227 -2.745 1.00 0.00 N ATOM 230 CA GLN A 19 0.733 -6.554 -1.501 1.00 0.00 C ATOM 231 C GLN A 19 1.937 -6.561 -0.556 1.00 0.00 C ATOM 232 O GLN A 19 2.731 -7.500 -0.563 1.00 0.00 O ATOM 233 CB GLN A 19 -0.486 -7.198 -0.838 1.00 0.00 C ATOM 234 CG GLN A 19 -1.756 -6.929 -1.649 1.00 0.00 C ATOM 235 CD GLN A 19 -3.000 -7.399 -0.892 1.00 0.00 C ATOM 236 OE1 GLN A 19 -3.037 -7.442 0.327 1.00 0.00 O ATOM 237 NE2 GLN A 19 -4.013 -7.748 -1.679 1.00 0.00 N ATOM 0 HA GLN A 19 0.479 -5.519 -1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.329 -8.273 -0.746 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.605 -6.806 0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.837 -5.863 -1.862 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.694 -7.442 -2.609 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.916 -7.688 -2.693 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.888 -8.076 -1.269 1.00 0.00 H new ATOM 246 N VAL A 20 2.035 -5.501 0.233 1.00 0.00 N ATOM 247 CA VAL A 20 3.129 -5.373 1.181 1.00 0.00 C ATOM 248 C VAL A 20 2.568 -4.990 2.552 1.00 0.00 C ATOM 249 O VAL A 20 1.592 -4.246 2.641 1.00 0.00 O ATOM 250 CB VAL A 20 4.162 -4.374 0.657 1.00 0.00 C ATOM 251 CG1 VAL A 20 4.607 -4.738 -0.761 1.00 0.00 C ATOM 252 CG2 VAL A 20 3.618 -2.945 0.711 1.00 0.00 C ATOM 0 H VAL A 20 1.375 -4.723 0.235 1.00 0.00 H new ATOM 0 HA VAL A 20 3.647 -6.325 1.296 1.00 0.00 H new ATOM 0 HB VAL A 20 5.037 -4.425 1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.341 -4.012 -1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.053 -5.733 -0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.744 -4.729 -1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.372 -2.254 0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.720 -2.874 0.097 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.374 -2.687 1.742 1.00 0.00 H new ATOM 262 N GLU A 21 3.209 -5.514 3.586 1.00 0.00 N ATOM 263 CA GLU A 21 2.786 -5.236 4.948 1.00 0.00 C ATOM 264 C GLU A 21 3.694 -4.180 5.581 1.00 0.00 C ATOM 265 O GLU A 21 4.889 -4.411 5.760 1.00 0.00 O ATOM 266 CB GLU A 21 2.764 -6.515 5.788 1.00 0.00 C ATOM 267 CG GLU A 21 2.094 -6.271 7.142 1.00 0.00 C ATOM 268 CD GLU A 21 1.754 -7.594 7.831 1.00 0.00 C ATOM 269 OE1 GLU A 21 2.634 -8.482 7.822 1.00 0.00 O ATOM 270 OE2 GLU A 21 0.621 -7.687 8.352 1.00 0.00 O ATOM 0 H GLU A 21 4.018 -6.130 3.508 1.00 0.00 H new ATOM 0 HA GLU A 21 1.770 -4.843 4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.230 -7.298 5.250 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.783 -6.871 5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.756 -5.685 7.779 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.185 -5.686 7.002 1.00 0.00 H new ATOM 277 N ILE A 22 3.093 -3.044 5.903 1.00 0.00 N ATOM 278 CA ILE A 22 3.833 -1.952 6.512 1.00 0.00 C ATOM 279 C ILE A 22 4.329 -2.386 7.893 1.00 0.00 C ATOM 280 O ILE A 22 3.566 -2.389 8.858 1.00 0.00 O ATOM 281 CB ILE A 22 2.986 -0.678 6.535 1.00 0.00 C ATOM 282 CG1 ILE A 22 2.485 -0.327 5.132 1.00 0.00 C ATOM 283 CG2 ILE A 22 3.754 0.479 7.176 1.00 0.00 C ATOM 284 CD1 ILE A 22 3.575 -0.567 4.085 1.00 0.00 C ATOM 0 H ILE A 22 2.102 -2.856 5.754 1.00 0.00 H new ATOM 0 HA ILE A 22 4.714 -1.710 5.918 1.00 0.00 H new ATOM 0 HB ILE A 22 2.108 -0.863 7.153 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.608 -0.929 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.172 0.717 5.104 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.130 1.372 7.180 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.019 0.217 8.200 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.662 0.673 6.605 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.193 -0.310 3.097 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.441 0.054 4.312 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.868 -1.617 4.099 1.00 0.00 H new ATOM 296 N THR A 23 5.605 -2.741 7.944 1.00 0.00 N ATOM 297 CA THR A 23 6.212 -3.175 9.190 1.00 0.00 C ATOM 298 C THR A 23 6.053 -2.097 10.264 1.00 0.00 C ATOM 299 O THR A 23 5.664 -2.393 11.393 1.00 0.00 O ATOM 300 CB THR A 23 7.670 -3.539 8.905 1.00 0.00 C ATOM 301 OG1 THR A 23 8.150 -2.454 8.114 1.00 0.00 O ATOM 302 CG2 THR A 23 7.802 -4.755 7.987 1.00 0.00 C ATOM 0 H THR A 23 6.235 -2.737 7.142 1.00 0.00 H new ATOM 0 HA THR A 23 5.713 -4.060 9.586 1.00 0.00 H new ATOM 0 HB THR A 23 8.185 -3.737 9.845 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.090 -2.607 7.885 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.857 -4.970 7.817 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.327 -5.617 8.455 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.316 -4.546 7.034 1.00 0.00 H new ATOM 310 N LYS A 24 6.362 -0.869 9.875 1.00 0.00 N ATOM 311 CA LYS A 24 6.259 0.254 10.791 1.00 0.00 C ATOM 312 C LYS A 24 5.576 1.424 10.080 1.00 0.00 C ATOM 313 O LYS A 24 5.790 1.642 8.889 1.00 0.00 O ATOM 314 CB LYS A 24 7.632 0.602 11.369 1.00 0.00 C ATOM 315 CG LYS A 24 8.639 0.894 10.254 1.00 0.00 C ATOM 316 CD LYS A 24 10.073 0.665 10.735 1.00 0.00 C ATOM 317 CE LYS A 24 11.020 0.448 9.554 1.00 0.00 C ATOM 318 NZ LYS A 24 12.369 0.072 10.033 1.00 0.00 N ATOM 0 H LYS A 24 6.684 -0.627 8.938 1.00 0.00 H new ATOM 0 HA LYS A 24 5.636 -0.007 11.647 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.546 1.470 12.023 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.992 -0.224 11.982 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.433 0.254 9.396 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.525 1.924 9.917 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.406 1.523 11.319 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.105 -0.202 11.395 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.627 -0.334 8.904 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.080 1.358 8.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.999 -0.072 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.748 0.831 10.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.309 -0.808 10.584 1.00 0.00 H new ATOM 332 N ALA A 25 4.769 2.148 10.842 1.00 0.00 N ATOM 333 CA ALA A 25 4.053 3.290 10.300 1.00 0.00 C ATOM 334 C ALA A 25 5.001 4.112 9.425 1.00 0.00 C ATOM 335 O ALA A 25 6.215 4.083 9.621 1.00 0.00 O ATOM 336 CB ALA A 25 3.459 4.111 11.447 1.00 0.00 C ATOM 0 H ALA A 25 4.595 1.966 11.830 1.00 0.00 H new ATOM 0 HA ALA A 25 3.226 2.961 9.671 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.922 4.968 11.041 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.771 3.490 12.021 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.261 4.461 12.098 1.00 0.00 H new ATOM 342 N PHE A 26 4.412 4.825 8.477 1.00 0.00 N ATOM 343 CA PHE A 26 5.189 5.653 7.570 1.00 0.00 C ATOM 344 C PHE A 26 4.539 7.026 7.388 1.00 0.00 C ATOM 345 O PHE A 26 3.845 7.263 6.401 1.00 0.00 O ATOM 346 CB PHE A 26 5.218 4.933 6.221 1.00 0.00 C ATOM 347 CG PHE A 26 5.537 5.847 5.035 1.00 0.00 C ATOM 348 CD1 PHE A 26 6.701 6.549 5.011 1.00 0.00 C ATOM 349 CD2 PHE A 26 4.656 5.956 4.005 1.00 0.00 C ATOM 350 CE1 PHE A 26 6.997 7.397 3.911 1.00 0.00 C ATOM 351 CE2 PHE A 26 4.951 6.804 2.905 1.00 0.00 C ATOM 352 CZ PHE A 26 6.116 7.506 2.881 1.00 0.00 C ATOM 0 H PHE A 26 3.405 4.847 8.317 1.00 0.00 H new ATOM 0 HA PHE A 26 6.191 5.805 7.971 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.960 4.136 6.262 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.251 4.460 6.052 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.401 6.462 5.829 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.732 5.398 4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.921 7.955 3.893 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.251 6.892 2.088 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.341 8.150 2.044 1.00 0.00 H new ATOM 362 N PHE A 27 4.786 7.896 8.357 1.00 0.00 N ATOM 363 CA PHE A 27 4.234 9.239 8.316 1.00 0.00 C ATOM 364 C PHE A 27 4.588 9.938 7.002 1.00 0.00 C ATOM 365 O PHE A 27 5.733 10.335 6.795 1.00 0.00 O ATOM 366 CB PHE A 27 4.858 10.015 9.477 1.00 0.00 C ATOM 367 CG PHE A 27 4.669 9.351 10.843 1.00 0.00 C ATOM 368 CD1 PHE A 27 3.454 8.850 11.193 1.00 0.00 C ATOM 369 CD2 PHE A 27 5.716 9.262 11.706 1.00 0.00 C ATOM 370 CE1 PHE A 27 3.279 8.234 12.460 1.00 0.00 C ATOM 371 CE2 PHE A 27 5.540 8.646 12.974 1.00 0.00 C ATOM 372 CZ PHE A 27 4.325 8.145 13.324 1.00 0.00 C ATOM 0 H PHE A 27 5.361 7.696 9.175 1.00 0.00 H new ATOM 0 HA PHE A 27 3.147 9.197 8.392 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.925 10.136 9.288 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.424 11.014 9.507 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.623 8.921 10.507 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.681 9.659 11.428 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.314 7.836 12.738 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.371 8.576 13.660 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.191 7.677 14.288 1.00 0.00 H new ATOM 382 N ALA A 28 3.583 10.067 6.148 1.00 0.00 N ATOM 383 CA ALA A 28 3.774 10.711 4.859 1.00 0.00 C ATOM 384 C ALA A 28 4.114 12.186 5.077 1.00 0.00 C ATOM 385 O ALA A 28 3.456 12.869 5.861 1.00 0.00 O ATOM 386 CB ALA A 28 2.521 10.521 4.003 1.00 0.00 C ATOM 0 H ALA A 28 2.634 9.737 6.323 1.00 0.00 H new ATOM 0 HA ALA A 28 4.607 10.257 4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.664 11.004 3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.340 9.456 3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.664 10.967 4.508 1.00 0.00 H new ATOM 392 N LYS A 29 5.140 12.635 4.370 1.00 0.00 N ATOM 393 CA LYS A 29 5.575 14.017 4.476 1.00 0.00 C ATOM 394 C LYS A 29 5.257 14.749 3.170 1.00 0.00 C ATOM 395 O LYS A 29 4.928 15.935 3.183 1.00 0.00 O ATOM 396 CB LYS A 29 7.050 14.086 4.875 1.00 0.00 C ATOM 397 CG LYS A 29 7.957 13.801 3.675 1.00 0.00 C ATOM 398 CD LYS A 29 8.559 15.094 3.123 1.00 0.00 C ATOM 399 CE LYS A 29 9.963 14.852 2.566 1.00 0.00 C ATOM 400 NZ LYS A 29 10.908 15.867 3.082 1.00 0.00 N ATOM 0 H LYS A 29 5.683 12.066 3.721 1.00 0.00 H new ATOM 0 HA LYS A 29 5.030 14.528 5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.275 15.073 5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.250 13.364 5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.756 13.122 3.972 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.386 13.299 2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.916 15.492 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.601 15.845 3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.304 13.855 2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.940 14.889 1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.856 15.688 2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.590 16.815 2.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.943 15.813 4.120 1.00 0.00 H new ATOM 414 N GLN A 30 5.364 14.013 2.074 1.00 0.00 N ATOM 415 CA GLN A 30 5.092 14.577 0.763 1.00 0.00 C ATOM 416 C GLN A 30 3.599 14.478 0.443 1.00 0.00 C ATOM 417 O GLN A 30 2.815 14.000 1.261 1.00 0.00 O ATOM 418 CB GLN A 30 5.931 13.888 -0.315 1.00 0.00 C ATOM 419 CG GLN A 30 7.382 14.372 -0.273 1.00 0.00 C ATOM 420 CD GLN A 30 8.077 14.135 -1.615 1.00 0.00 C ATOM 421 OE1 GLN A 30 8.465 13.030 -1.957 1.00 0.00 O ATOM 422 NE2 GLN A 30 8.213 15.232 -2.355 1.00 0.00 N ATOM 0 H GLN A 30 5.636 13.030 2.067 1.00 0.00 H new ATOM 0 HA GLN A 30 5.372 15.630 0.776 1.00 0.00 H new ATOM 0 HB2 GLN A 30 5.900 12.808 -0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.505 14.090 -1.297 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.408 15.434 -0.028 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.921 13.849 0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.866 16.127 -2.009 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.665 15.179 -3.268 1.00 0.00 H new ATOM 431 N ALA A 31 3.251 14.939 -0.749 1.00 0.00 N ATOM 432 CA ALA A 31 1.866 14.909 -1.188 1.00 0.00 C ATOM 433 C ALA A 31 1.630 13.656 -2.034 1.00 0.00 C ATOM 434 O ALA A 31 0.510 13.400 -2.471 1.00 0.00 O ATOM 435 CB ALA A 31 1.543 16.196 -1.950 1.00 0.00 C ATOM 0 H ALA A 31 3.904 15.336 -1.425 1.00 0.00 H new ATOM 0 HA ALA A 31 1.194 14.860 -0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.504 16.173 -2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.698 17.054 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.197 16.279 -2.818 1.00 0.00 H new ATOM 441 N ASP A 32 2.705 12.909 -2.239 1.00 0.00 N ATOM 442 CA ASP A 32 2.630 11.689 -3.025 1.00 0.00 C ATOM 443 C ASP A 32 2.675 10.481 -2.088 1.00 0.00 C ATOM 444 O ASP A 32 2.290 9.377 -2.473 1.00 0.00 O ATOM 445 CB ASP A 32 3.811 11.582 -3.991 1.00 0.00 C ATOM 446 CG ASP A 32 5.088 12.289 -3.532 1.00 0.00 C ATOM 447 OD1 ASP A 32 5.578 11.923 -2.442 1.00 0.00 O ATOM 448 OD2 ASP A 32 5.545 13.179 -4.281 1.00 0.00 O ATOM 0 H ASP A 32 3.633 13.125 -1.874 1.00 0.00 H new ATOM 0 HA ASP A 32 1.700 11.711 -3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.035 10.527 -4.152 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.511 11.995 -4.954 1.00 0.00 H new ATOM 453 N GLU A 33 3.148 10.729 -0.876 1.00 0.00 N ATOM 454 CA GLU A 33 3.248 9.675 0.119 1.00 0.00 C ATOM 455 C GLU A 33 1.913 9.504 0.848 1.00 0.00 C ATOM 456 O GLU A 33 1.035 10.359 0.751 1.00 0.00 O ATOM 457 CB GLU A 33 4.380 9.960 1.109 1.00 0.00 C ATOM 458 CG GLU A 33 5.729 10.035 0.391 1.00 0.00 C ATOM 459 CD GLU A 33 6.734 10.861 1.198 1.00 0.00 C ATOM 460 OE1 GLU A 33 6.314 11.402 2.243 1.00 0.00 O ATOM 461 OE2 GLU A 33 7.899 10.931 0.751 1.00 0.00 O ATOM 0 H GLU A 33 3.466 11.645 -0.560 1.00 0.00 H new ATOM 0 HA GLU A 33 3.483 8.742 -0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.187 10.899 1.627 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.410 9.178 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.120 9.029 0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.596 10.480 -0.595 1.00 0.00 H new ATOM 468 N VAL A 34 1.803 8.393 1.561 1.00 0.00 N ATOM 469 CA VAL A 34 0.590 8.098 2.305 1.00 0.00 C ATOM 470 C VAL A 34 0.963 7.489 3.658 1.00 0.00 C ATOM 471 O VAL A 34 1.783 6.575 3.727 1.00 0.00 O ATOM 472 CB VAL A 34 -0.327 7.197 1.476 1.00 0.00 C ATOM 473 CG1 VAL A 34 0.459 6.044 0.849 1.00 0.00 C ATOM 474 CG2 VAL A 34 -1.490 6.673 2.321 1.00 0.00 C ATOM 0 H VAL A 34 2.534 7.686 1.639 1.00 0.00 H new ATOM 0 HA VAL A 34 0.031 9.013 2.503 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.744 7.796 0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.216 5.419 0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.236 6.445 0.198 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.918 5.446 1.636 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.127 6.035 1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.100 6.097 3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.073 7.513 2.698 1.00 0.00 H new ATOM 484 N THR A 35 0.342 8.020 4.701 1.00 0.00 N ATOM 485 CA THR A 35 0.598 7.540 6.049 1.00 0.00 C ATOM 486 C THR A 35 0.084 6.108 6.211 1.00 0.00 C ATOM 487 O THR A 35 -1.060 5.813 5.871 1.00 0.00 O ATOM 488 CB THR A 35 -0.034 8.528 7.031 1.00 0.00 C ATOM 489 OG1 THR A 35 0.639 9.756 6.770 1.00 0.00 O ATOM 490 CG2 THR A 35 0.316 8.212 8.486 1.00 0.00 C ATOM 0 H THR A 35 -0.338 8.778 4.640 1.00 0.00 H new ATOM 0 HA THR A 35 1.667 7.494 6.256 1.00 0.00 H new ATOM 0 HB THR A 35 -1.117 8.519 6.908 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.289 10.453 7.363 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.158 8.943 9.141 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.042 7.214 8.738 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.397 8.254 8.617 1.00 0.00 H new ATOM 498 N LEU A 36 0.955 5.256 6.732 1.00 0.00 N ATOM 499 CA LEU A 36 0.604 3.863 6.944 1.00 0.00 C ATOM 500 C LEU A 36 0.807 3.508 8.418 1.00 0.00 C ATOM 501 O LEU A 36 1.543 4.192 9.129 1.00 0.00 O ATOM 502 CB LEU A 36 1.382 2.962 5.982 1.00 0.00 C ATOM 503 CG LEU A 36 1.533 3.481 4.551 1.00 0.00 C ATOM 504 CD1 LEU A 36 2.773 2.886 3.880 1.00 0.00 C ATOM 505 CD2 LEU A 36 0.263 3.224 3.737 1.00 0.00 C ATOM 0 H LEU A 36 1.903 5.504 7.014 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.449 3.698 6.718 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.377 2.797 6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.888 1.991 5.945 1.00 0.00 H new ATOM 0 HG LEU A 36 1.676 4.561 4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.857 3.271 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.662 3.162 4.447 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.685 1.800 3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.397 3.603 2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.065 2.153 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.579 3.733 4.206 1.00 0.00 H new ATOM 517 N GLN A 37 0.142 2.441 8.834 1.00 0.00 N ATOM 518 CA GLN A 37 0.240 1.988 10.211 1.00 0.00 C ATOM 519 C GLN A 37 1.019 0.673 10.283 1.00 0.00 C ATOM 520 O GLN A 37 1.181 -0.013 9.275 1.00 0.00 O ATOM 521 CB GLN A 37 -1.147 1.838 10.840 1.00 0.00 C ATOM 522 CG GLN A 37 -1.678 3.189 11.323 1.00 0.00 C ATOM 523 CD GLN A 37 -0.768 3.783 12.400 1.00 0.00 C ATOM 524 OE1 GLN A 37 -0.624 3.253 13.489 1.00 0.00 O ATOM 525 NE2 GLN A 37 -0.163 4.910 12.036 1.00 0.00 N ATOM 0 H GLN A 37 -0.467 1.877 8.242 1.00 0.00 H new ATOM 0 HA GLN A 37 0.782 2.741 10.782 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.837 1.411 10.112 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.097 1.142 11.677 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.749 3.878 10.481 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.686 3.067 11.720 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.328 5.301 11.108 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.466 5.384 12.685 1.00 0.00 H new ATOM 534 N GLN A 38 1.480 0.360 11.485 1.00 0.00 N ATOM 535 CA GLN A 38 2.238 -0.861 11.702 1.00 0.00 C ATOM 536 C GLN A 38 1.365 -2.085 11.418 1.00 0.00 C ATOM 537 O GLN A 38 0.274 -2.214 11.971 1.00 0.00 O ATOM 538 CB GLN A 38 2.806 -0.909 13.122 1.00 0.00 C ATOM 539 CG GLN A 38 3.574 -2.210 13.361 1.00 0.00 C ATOM 540 CD GLN A 38 2.807 -3.132 14.312 1.00 0.00 C ATOM 541 OE1 GLN A 38 2.124 -2.696 15.224 1.00 0.00 O ATOM 542 NE2 GLN A 38 2.959 -4.427 14.049 1.00 0.00 N ATOM 0 H GLN A 38 1.343 0.931 12.319 1.00 0.00 H new ATOM 0 HA GLN A 38 3.080 -0.871 11.010 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.467 -0.057 13.282 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.995 -0.823 13.845 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.740 -2.718 12.411 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.556 -1.986 13.779 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.546 -4.724 13.269 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.489 -5.123 14.627 1.00 0.00 H new ATOM 551 N ALA A 39 1.879 -2.952 10.558 1.00 0.00 N ATOM 552 CA ALA A 39 1.159 -4.161 10.195 1.00 0.00 C ATOM 553 C ALA A 39 -0.050 -3.791 9.334 1.00 0.00 C ATOM 554 O ALA A 39 -1.167 -4.227 9.605 1.00 0.00 O ATOM 555 CB ALA A 39 0.762 -4.919 11.463 1.00 0.00 C ATOM 0 H ALA A 39 2.785 -2.841 10.102 1.00 0.00 H new ATOM 0 HA ALA A 39 1.793 -4.823 9.605 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.222 -5.826 11.191 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.658 -5.185 12.024 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.123 -4.287 12.079 1.00 0.00 H new ATOM 561 N ASP A 40 0.215 -2.989 8.312 1.00 0.00 N ATOM 562 CA ASP A 40 -0.838 -2.555 7.410 1.00 0.00 C ATOM 563 C ASP A 40 -0.574 -3.124 6.014 1.00 0.00 C ATOM 564 O ASP A 40 0.565 -3.137 5.550 1.00 0.00 O ATOM 565 CB ASP A 40 -0.874 -1.029 7.298 1.00 0.00 C ATOM 566 CG ASP A 40 -1.549 -0.311 8.468 1.00 0.00 C ATOM 567 OD1 ASP A 40 -1.178 -0.628 9.619 1.00 0.00 O ATOM 568 OD2 ASP A 40 -2.422 0.538 8.186 1.00 0.00 O ATOM 0 H ASP A 40 1.143 -2.629 8.089 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.789 -2.910 7.807 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.148 -0.662 7.207 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.392 -0.759 6.378 1.00 0.00 H new ATOM 573 N VAL A 41 -1.647 -3.582 5.385 1.00 0.00 N ATOM 574 CA VAL A 41 -1.545 -4.151 4.052 1.00 0.00 C ATOM 575 C VAL A 41 -1.873 -3.075 3.015 1.00 0.00 C ATOM 576 O VAL A 41 -2.793 -2.281 3.209 1.00 0.00 O ATOM 577 CB VAL A 41 -2.446 -5.383 3.939 1.00 0.00 C ATOM 578 CG1 VAL A 41 -2.316 -6.033 2.560 1.00 0.00 C ATOM 579 CG2 VAL A 41 -2.140 -6.389 5.051 1.00 0.00 C ATOM 0 H VAL A 41 -2.590 -3.571 5.773 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.527 -4.489 3.859 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.479 -5.055 4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.967 -6.906 2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.606 -5.317 1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.283 -6.340 2.398 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.794 -7.255 4.948 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.100 -6.708 4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.308 -5.921 6.021 1.00 0.00 H new ATOM 589 N VAL A 42 -1.102 -3.082 1.938 1.00 0.00 N ATOM 590 CA VAL A 42 -1.299 -2.115 0.871 1.00 0.00 C ATOM 591 C VAL A 42 -1.166 -2.820 -0.481 1.00 0.00 C ATOM 592 O VAL A 42 -0.287 -3.661 -0.662 1.00 0.00 O ATOM 593 CB VAL A 42 -0.324 -0.948 1.035 1.00 0.00 C ATOM 594 CG1 VAL A 42 -0.234 -0.123 -0.251 1.00 0.00 C ATOM 595 CG2 VAL A 42 -0.716 -0.069 2.224 1.00 0.00 C ATOM 0 H VAL A 42 -0.340 -3.742 1.781 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.302 -1.692 0.920 1.00 0.00 H new ATOM 0 HB VAL A 42 0.664 -1.363 1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.466 0.700 -0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.114 -0.757 -1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.218 0.276 -0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.007 0.753 2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.717 0.332 2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.704 -0.665 3.137 1.00 0.00 H new ATOM 605 N LEU A 43 -2.052 -2.451 -1.395 1.00 0.00 N ATOM 606 CA LEU A 43 -2.044 -3.038 -2.724 1.00 0.00 C ATOM 607 C LEU A 43 -1.148 -2.201 -3.640 1.00 0.00 C ATOM 608 O LEU A 43 -1.494 -1.074 -3.991 1.00 0.00 O ATOM 609 CB LEU A 43 -3.473 -3.203 -3.245 1.00 0.00 C ATOM 610 CG LEU A 43 -3.623 -3.981 -4.554 1.00 0.00 C ATOM 611 CD1 LEU A 43 -3.433 -5.481 -4.326 1.00 0.00 C ATOM 612 CD2 LEU A 43 -4.962 -3.669 -5.226 1.00 0.00 C ATOM 0 H LEU A 43 -2.780 -1.753 -1.241 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.622 -4.043 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.063 -3.704 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.905 -2.212 -3.383 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.836 -3.657 -5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.545 -6.010 -5.272 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.437 -5.665 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.182 -5.839 -3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.044 -4.235 -6.154 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.778 -3.947 -4.559 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.020 -2.603 -5.445 1.00 0.00 H new ATOM 624 N VAL A 44 -0.016 -2.786 -4.002 1.00 0.00 N ATOM 625 CA VAL A 44 0.932 -2.108 -4.871 1.00 0.00 C ATOM 626 C VAL A 44 0.270 -1.830 -6.222 1.00 0.00 C ATOM 627 O VAL A 44 -0.452 -2.675 -6.749 1.00 0.00 O ATOM 628 CB VAL A 44 2.214 -2.935 -4.992 1.00 0.00 C ATOM 629 CG1 VAL A 44 3.200 -2.278 -5.960 1.00 0.00 C ATOM 630 CG2 VAL A 44 2.855 -3.156 -3.621 1.00 0.00 C ATOM 0 H VAL A 44 0.267 -3.722 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 44 1.220 -1.146 -4.446 1.00 0.00 H new ATOM 0 HB VAL A 44 1.947 -3.911 -5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.102 -2.885 -6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.742 -2.196 -6.946 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.459 -1.283 -5.597 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.764 -3.746 -3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.102 -2.192 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.157 -3.687 -2.974 1.00 0.00 H new ATOM 640 N LEU A 45 0.539 -0.643 -6.743 1.00 0.00 N ATOM 641 CA LEU A 45 -0.022 -0.242 -8.023 1.00 0.00 C ATOM 642 C LEU A 45 1.115 0.051 -9.003 1.00 0.00 C ATOM 643 O LEU A 45 1.036 -0.309 -10.177 1.00 0.00 O ATOM 644 CB LEU A 45 -0.994 0.925 -7.840 1.00 0.00 C ATOM 645 CG LEU A 45 -2.341 0.583 -7.201 1.00 0.00 C ATOM 646 CD1 LEU A 45 -2.961 1.814 -6.537 1.00 0.00 C ATOM 647 CD2 LEU A 45 -3.286 -0.055 -8.221 1.00 0.00 C ATOM 0 H LEU A 45 1.138 0.055 -6.303 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.612 -1.052 -8.452 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.507 1.685 -7.229 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.181 1.373 -8.816 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.169 -0.154 -6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.918 1.543 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.291 2.186 -5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.117 2.591 -7.285 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.236 -0.288 -7.741 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.456 0.640 -9.044 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.840 -0.972 -8.607 1.00 0.00 H new ATOM 659 N GLN A 46 2.147 0.702 -8.486 1.00 0.00 N ATOM 660 CA GLN A 46 3.298 1.048 -9.302 1.00 0.00 C ATOM 661 C GLN A 46 4.587 0.900 -8.490 1.00 0.00 C ATOM 662 O GLN A 46 4.665 1.363 -7.353 1.00 0.00 O ATOM 663 CB GLN A 46 3.165 2.464 -9.866 1.00 0.00 C ATOM 664 CG GLN A 46 2.721 2.432 -11.330 1.00 0.00 C ATOM 665 CD GLN A 46 1.705 3.538 -11.619 1.00 0.00 C ATOM 666 OE1 GLN A 46 2.043 4.633 -12.039 1.00 0.00 O ATOM 667 NE2 GLN A 46 0.445 3.193 -11.372 1.00 0.00 N ATOM 0 H GLN A 46 2.210 0.999 -7.512 1.00 0.00 H new ATOM 0 HA GLN A 46 3.341 0.359 -10.146 1.00 0.00 H new ATOM 0 HB2 GLN A 46 2.443 3.028 -9.276 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.120 2.983 -9.783 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.588 2.551 -11.979 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.282 1.461 -11.559 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.231 2.259 -11.021 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -0.308 3.862 -11.533 1.00 0.00 H new ATOM 676 N GLN A 47 5.566 0.254 -9.106 1.00 0.00 N ATOM 677 CA GLN A 47 6.847 0.039 -8.455 1.00 0.00 C ATOM 678 C GLN A 47 7.941 0.845 -9.159 1.00 0.00 C ATOM 679 O GLN A 47 8.186 0.658 -10.350 1.00 0.00 O ATOM 680 CB GLN A 47 7.200 -1.449 -8.417 1.00 0.00 C ATOM 681 CG GLN A 47 6.820 -2.068 -7.071 1.00 0.00 C ATOM 682 CD GLN A 47 7.360 -3.495 -6.951 1.00 0.00 C ATOM 683 OE1 GLN A 47 6.623 -4.467 -6.937 1.00 0.00 O ATOM 684 NE2 GLN A 47 8.686 -3.565 -6.866 1.00 0.00 N ATOM 0 H GLN A 47 5.498 -0.128 -10.049 1.00 0.00 H new ATOM 0 HA GLN A 47 6.772 0.387 -7.425 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.680 -1.970 -9.221 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.268 -1.578 -8.592 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.216 -1.456 -6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.735 -2.076 -6.964 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.244 -2.711 -6.884 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.145 -4.472 -6.783 1.00 0.00 H new ATOM 693 N GLU A 48 8.570 1.724 -8.392 1.00 0.00 N ATOM 694 CA GLU A 48 9.632 2.558 -8.927 1.00 0.00 C ATOM 695 C GLU A 48 10.885 2.447 -8.055 1.00 0.00 C ATOM 696 O GLU A 48 10.870 2.839 -6.889 1.00 0.00 O ATOM 697 CB GLU A 48 9.177 4.014 -9.050 1.00 0.00 C ATOM 698 CG GLU A 48 9.668 4.633 -10.360 1.00 0.00 C ATOM 699 CD GLU A 48 9.904 6.136 -10.202 1.00 0.00 C ATOM 700 OE1 GLU A 48 8.924 6.888 -10.393 1.00 0.00 O ATOM 701 OE2 GLU A 48 11.060 6.499 -9.893 1.00 0.00 O ATOM 0 H GLU A 48 8.364 1.876 -7.405 1.00 0.00 H new ATOM 0 HA GLU A 48 9.877 2.202 -9.928 1.00 0.00 H new ATOM 0 HB2 GLU A 48 8.089 4.064 -9.005 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.557 4.590 -8.206 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.592 4.147 -10.672 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.934 4.457 -11.147 1.00 0.00 H new ATOM 708 N ASP A 49 11.938 1.911 -8.653 1.00 0.00 N ATOM 709 CA ASP A 49 13.196 1.744 -7.946 1.00 0.00 C ATOM 710 C ASP A 49 13.427 2.950 -7.033 1.00 0.00 C ATOM 711 O ASP A 49 13.816 4.020 -7.498 1.00 0.00 O ATOM 712 CB ASP A 49 14.371 1.659 -8.922 1.00 0.00 C ATOM 713 CG ASP A 49 15.384 0.553 -8.620 1.00 0.00 C ATOM 714 OD1 ASP A 49 14.934 -0.603 -8.468 1.00 0.00 O ATOM 715 OD2 ASP A 49 16.586 0.889 -8.549 1.00 0.00 O ATOM 0 H ASP A 49 11.946 1.586 -9.620 1.00 0.00 H new ATOM 0 HA ASP A 49 13.138 0.820 -7.370 1.00 0.00 H new ATOM 0 HB2 ASP A 49 13.978 1.507 -9.927 1.00 0.00 H new ATOM 0 HB3 ASP A 49 14.891 2.617 -8.925 1.00 0.00 H new ATOM 720 N GLY A 50 13.178 2.736 -5.749 1.00 0.00 N ATOM 721 CA GLY A 50 13.354 3.792 -4.767 1.00 0.00 C ATOM 722 C GLY A 50 12.105 3.944 -3.895 1.00 0.00 C ATOM 723 O GLY A 50 12.208 4.106 -2.680 1.00 0.00 O ATOM 0 H GLY A 50 12.856 1.847 -5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 50 14.216 3.569 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.565 4.734 -5.274 1.00 0.00 H new ATOM 727 N TRP A 51 10.955 3.886 -4.550 1.00 0.00 N ATOM 728 CA TRP A 51 9.688 4.014 -3.850 1.00 0.00 C ATOM 729 C TRP A 51 8.690 3.053 -4.499 1.00 0.00 C ATOM 730 O TRP A 51 8.878 2.634 -5.640 1.00 0.00 O ATOM 731 CB TRP A 51 9.207 5.467 -3.851 1.00 0.00 C ATOM 732 CG TRP A 51 9.883 6.347 -2.798 1.00 0.00 C ATOM 733 CD1 TRP A 51 11.083 6.939 -2.865 1.00 0.00 C ATOM 734 CD2 TRP A 51 9.346 6.713 -1.510 1.00 0.00 C ATOM 735 NE1 TRP A 51 11.358 7.657 -1.719 1.00 0.00 N ATOM 736 CE2 TRP A 51 10.268 7.515 -0.868 1.00 0.00 C ATOM 737 CE3 TRP A 51 8.121 6.378 -0.906 1.00 0.00 C ATOM 738 CZ2 TRP A 51 10.062 8.049 0.409 1.00 0.00 C ATOM 739 CZ3 TRP A 51 7.931 6.919 0.371 1.00 0.00 C ATOM 740 CH2 TRP A 51 8.849 7.728 1.030 1.00 0.00 C ATOM 0 H TRP A 51 10.874 3.752 -5.558 1.00 0.00 H new ATOM 0 HA TRP A 51 9.798 3.744 -2.800 1.00 0.00 H new ATOM 0 HB2 TRP A 51 9.384 5.897 -4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 51 8.130 5.482 -3.685 1.00 0.00 H new ATOM 0 HD1 TRP A 51 11.751 6.864 -3.710 1.00 0.00 H new ATOM 0 HE1 TRP A 51 12.205 8.193 -1.531 1.00 0.00 H new ATOM 0 HE3 TRP A 51 7.385 5.753 -1.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 10.799 8.675 0.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 7.006 6.692 0.880 1.00 0.00 H new ATOM 0 HH2 TRP A 51 8.628 8.107 2.017 1.00 0.00 H new ATOM 751 N LEU A 52 7.650 2.732 -3.743 1.00 0.00 N ATOM 752 CA LEU A 52 6.622 1.829 -4.230 1.00 0.00 C ATOM 753 C LEU A 52 5.249 2.478 -4.046 1.00 0.00 C ATOM 754 O LEU A 52 4.992 3.117 -3.026 1.00 0.00 O ATOM 755 CB LEU A 52 6.750 0.460 -3.559 1.00 0.00 C ATOM 756 CG LEU A 52 8.176 -0.020 -3.280 1.00 0.00 C ATOM 757 CD1 LEU A 52 8.940 -0.255 -4.585 1.00 0.00 C ATOM 758 CD2 LEU A 52 8.909 0.951 -2.353 1.00 0.00 C ATOM 0 H LEU A 52 7.498 3.081 -2.797 1.00 0.00 H new ATOM 0 HA LEU A 52 6.749 1.648 -5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.206 0.488 -2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.256 -0.279 -4.190 1.00 0.00 H new ATOM 0 HG LEU A 52 8.120 -0.978 -2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.950 -0.596 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 52 8.426 -1.013 -5.176 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.989 0.675 -5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.920 0.587 -2.171 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.956 1.935 -2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.374 1.025 -1.406 1.00 0.00 H new ATOM 770 N TYR A 53 4.402 2.293 -5.048 1.00 0.00 N ATOM 771 CA TYR A 53 3.062 2.853 -5.009 1.00 0.00 C ATOM 772 C TYR A 53 2.012 1.751 -4.850 1.00 0.00 C ATOM 773 O TYR A 53 2.169 0.657 -5.389 1.00 0.00 O ATOM 774 CB TYR A 53 2.856 3.547 -6.357 1.00 0.00 C ATOM 775 CG TYR A 53 1.592 4.407 -6.426 1.00 0.00 C ATOM 776 CD1 TYR A 53 1.412 5.443 -5.532 1.00 0.00 C ATOM 777 CD2 TYR A 53 0.633 4.148 -7.384 1.00 0.00 C ATOM 778 CE1 TYR A 53 0.223 6.252 -5.597 1.00 0.00 C ATOM 779 CE2 TYR A 53 -0.556 4.958 -7.449 1.00 0.00 C ATOM 780 CZ TYR A 53 -0.702 5.970 -6.553 1.00 0.00 C ATOM 781 OH TYR A 53 -1.825 6.735 -6.615 1.00 0.00 O ATOM 0 H TYR A 53 4.618 1.763 -5.892 1.00 0.00 H new ATOM 0 HA TYR A 53 2.956 3.536 -4.166 1.00 0.00 H new ATOM 0 HB2 TYR A 53 3.722 4.174 -6.567 1.00 0.00 H new ATOM 0 HB3 TYR A 53 2.812 2.791 -7.141 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.163 5.647 -4.783 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.774 3.338 -8.085 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.069 7.064 -4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.315 4.766 -8.193 1.00 0.00 H new ATOM 0 HH TYR A 53 -2.396 6.420 -7.347 1.00 0.00 H new ATOM 791 N GLY A 54 0.965 2.079 -4.107 1.00 0.00 N ATOM 792 CA GLY A 54 -0.111 1.131 -3.871 1.00 0.00 C ATOM 793 C GLY A 54 -1.338 1.830 -3.281 1.00 0.00 C ATOM 794 O GLY A 54 -1.356 3.052 -3.148 1.00 0.00 O ATOM 0 H GLY A 54 0.839 2.987 -3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.382 0.642 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 54 0.230 0.351 -3.191 1.00 0.00 H new ATOM 798 N GLU A 55 -2.333 1.023 -2.943 1.00 0.00 N ATOM 799 CA GLU A 55 -3.560 1.548 -2.370 1.00 0.00 C ATOM 800 C GLU A 55 -3.872 0.846 -1.047 1.00 0.00 C ATOM 801 O GLU A 55 -4.149 -0.352 -1.026 1.00 0.00 O ATOM 802 CB GLU A 55 -4.726 1.411 -3.352 1.00 0.00 C ATOM 803 CG GLU A 55 -6.046 1.822 -2.697 1.00 0.00 C ATOM 804 CD GLU A 55 -7.058 0.675 -2.736 1.00 0.00 C ATOM 805 OE1 GLU A 55 -7.480 0.329 -3.860 1.00 0.00 O ATOM 806 OE2 GLU A 55 -7.388 0.172 -1.640 1.00 0.00 O ATOM 0 H GLU A 55 -2.314 0.009 -3.055 1.00 0.00 H new ATOM 0 HA GLU A 55 -3.419 2.610 -2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.542 2.032 -4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.794 0.380 -3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.866 2.118 -1.664 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.456 2.691 -3.211 1.00 0.00 H new ATOM 813 N ARG A 56 -3.816 1.623 0.025 1.00 0.00 N ATOM 814 CA ARG A 56 -4.089 1.090 1.349 1.00 0.00 C ATOM 815 C ARG A 56 -5.479 0.453 1.389 1.00 0.00 C ATOM 816 O ARG A 56 -6.485 1.139 1.214 1.00 0.00 O ATOM 817 CB ARG A 56 -4.008 2.188 2.412 1.00 0.00 C ATOM 818 CG ARG A 56 -3.717 1.595 3.792 1.00 0.00 C ATOM 819 CD ARG A 56 -3.138 2.653 4.733 1.00 0.00 C ATOM 820 NE ARG A 56 -3.903 3.914 4.608 1.00 0.00 N ATOM 821 CZ ARG A 56 -3.960 4.856 5.560 1.00 0.00 C ATOM 822 NH1 ARG A 56 -3.297 4.685 6.712 1.00 0.00 N ATOM 823 NH2 ARG A 56 -4.679 5.968 5.360 1.00 0.00 N ATOM 0 H ARG A 56 -3.586 2.616 0.004 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.333 0.335 1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.226 2.900 2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.947 2.741 2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.634 1.188 4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.015 0.766 3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.175 2.296 5.762 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -2.089 2.829 4.494 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.419 4.076 3.743 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.749 3.838 6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.340 5.402 7.437 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.183 6.098 4.483 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -4.722 6.685 6.085 1.00 0.00 H new ATOM 837 N LEU A 57 -5.491 -0.852 1.621 1.00 0.00 N ATOM 838 CA LEU A 57 -6.742 -1.589 1.686 1.00 0.00 C ATOM 839 C LEU A 57 -7.529 -1.142 2.920 1.00 0.00 C ATOM 840 O LEU A 57 -8.720 -1.424 3.036 1.00 0.00 O ATOM 841 CB LEU A 57 -6.479 -3.095 1.637 1.00 0.00 C ATOM 842 CG LEU A 57 -6.023 -3.653 0.287 1.00 0.00 C ATOM 843 CD1 LEU A 57 -6.879 -3.098 -0.853 1.00 0.00 C ATOM 844 CD2 LEU A 57 -4.531 -3.394 0.063 1.00 0.00 C ATOM 0 H LEU A 57 -4.655 -1.418 1.766 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.360 -1.368 0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.721 -3.336 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.392 -3.613 1.932 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.164 -4.734 0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.534 -3.510 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -7.921 -3.376 -0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.793 -2.012 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.232 -3.800 -0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.342 -2.321 0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.955 -3.876 0.853 1.00 0.00 H new ATOM 856 N ARG A 58 -6.830 -0.451 3.809 1.00 0.00 N ATOM 857 CA ARG A 58 -7.449 0.038 5.030 1.00 0.00 C ATOM 858 C ARG A 58 -8.641 0.937 4.697 1.00 0.00 C ATOM 859 O ARG A 58 -9.783 0.599 5.006 1.00 0.00 O ATOM 860 CB ARG A 58 -6.447 0.824 5.878 1.00 0.00 C ATOM 861 CG ARG A 58 -7.037 1.162 7.249 1.00 0.00 C ATOM 862 CD ARG A 58 -5.995 0.979 8.354 1.00 0.00 C ATOM 863 NE ARG A 58 -6.658 0.972 9.678 1.00 0.00 N ATOM 864 CZ ARG A 58 -7.002 2.077 10.352 1.00 0.00 C ATOM 865 NH1 ARG A 58 -6.749 3.286 9.831 1.00 0.00 N ATOM 866 NH2 ARG A 58 -7.600 1.975 11.547 1.00 0.00 N ATOM 0 H ARG A 58 -5.842 -0.218 3.708 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.790 -0.827 5.599 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.535 0.241 6.004 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.169 1.742 5.361 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.397 2.191 7.250 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.898 0.523 7.446 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.454 0.045 8.204 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.261 1.783 8.310 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.866 0.069 10.104 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.295 3.364 8.921 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.011 4.128 10.344 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.793 1.055 11.944 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.862 2.817 12.060 1.00 0.00 H new ATOM 880 N ASP A 59 -8.335 2.064 4.071 1.00 0.00 N ATOM 881 CA ASP A 59 -9.368 3.014 3.694 1.00 0.00 C ATOM 882 C ASP A 59 -9.441 3.101 2.168 1.00 0.00 C ATOM 883 O ASP A 59 -10.483 3.444 1.612 1.00 0.00 O ATOM 884 CB ASP A 59 -9.054 4.411 4.232 1.00 0.00 C ATOM 885 CG ASP A 59 -10.233 5.131 4.890 1.00 0.00 C ATOM 886 OD1 ASP A 59 -11.121 4.415 5.401 1.00 0.00 O ATOM 887 OD2 ASP A 59 -10.220 6.381 4.866 1.00 0.00 O ATOM 0 H ASP A 59 -7.387 2.341 3.816 1.00 0.00 H new ATOM 0 HA ASP A 59 -10.313 2.670 4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.245 4.331 4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -8.685 5.026 3.411 1.00 0.00 H new ATOM 892 N GLY A 60 -8.322 2.783 1.534 1.00 0.00 N ATOM 893 CA GLY A 60 -8.246 2.821 0.084 1.00 0.00 C ATOM 894 C GLY A 60 -7.289 3.918 -0.387 1.00 0.00 C ATOM 895 O GLY A 60 -7.048 4.064 -1.585 1.00 0.00 O ATOM 0 H GLY A 60 -7.460 2.498 1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.910 1.855 -0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -9.238 2.997 -0.331 1.00 0.00 H new ATOM 899 N GLU A 61 -6.770 4.661 0.579 1.00 0.00 N ATOM 900 CA GLU A 61 -5.845 5.740 0.278 1.00 0.00 C ATOM 901 C GLU A 61 -4.718 5.236 -0.626 1.00 0.00 C ATOM 902 O GLU A 61 -4.024 4.280 -0.284 1.00 0.00 O ATOM 903 CB GLU A 61 -5.285 6.356 1.562 1.00 0.00 C ATOM 904 CG GLU A 61 -5.422 7.880 1.544 1.00 0.00 C ATOM 905 CD GLU A 61 -4.112 8.553 1.960 1.00 0.00 C ATOM 906 OE1 GLU A 61 -3.792 8.474 3.166 1.00 0.00 O ATOM 907 OE2 GLU A 61 -3.461 9.131 1.063 1.00 0.00 O ATOM 0 H GLU A 61 -6.973 4.537 1.571 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.388 6.521 -0.253 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.813 5.950 2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -4.236 6.083 1.673 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.704 8.212 0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.222 8.185 2.219 1.00 0.00 H new ATOM 914 N THR A 62 -4.571 5.903 -1.761 1.00 0.00 N ATOM 915 CA THR A 62 -3.540 5.535 -2.717 1.00 0.00 C ATOM 916 C THR A 62 -2.385 6.538 -2.668 1.00 0.00 C ATOM 917 O THR A 62 -2.552 7.700 -3.033 1.00 0.00 O ATOM 918 CB THR A 62 -4.191 5.425 -4.096 1.00 0.00 C ATOM 919 OG1 THR A 62 -5.464 4.839 -3.834 1.00 0.00 O ATOM 920 CG2 THR A 62 -3.490 4.404 -4.995 1.00 0.00 C ATOM 0 H THR A 62 -5.148 6.696 -2.040 1.00 0.00 H new ATOM 0 HA THR A 62 -3.100 4.568 -2.472 1.00 0.00 H new ATOM 0 HB THR A 62 -4.182 6.402 -4.580 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.955 4.733 -4.676 1.00 0.00 H new ATOM 0 HG21 THR A 62 -3.992 4.365 -5.962 1.00 0.00 H new ATOM 0 HG22 THR A 62 -2.450 4.698 -5.138 1.00 0.00 H new ATOM 0 HG23 THR A 62 -3.528 3.420 -4.527 1.00 0.00 H new ATOM 928 N GLY A 63 -1.239 6.051 -2.215 1.00 0.00 N ATOM 929 CA GLY A 63 -0.057 6.890 -2.114 1.00 0.00 C ATOM 930 C GLY A 63 1.213 6.083 -2.387 1.00 0.00 C ATOM 931 O GLY A 63 1.142 4.906 -2.738 1.00 0.00 O ATOM 0 H GLY A 63 -1.104 5.086 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.129 7.713 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -0.004 7.332 -1.119 1.00 0.00 H new ATOM 935 N TRP A 64 2.347 6.747 -2.215 1.00 0.00 N ATOM 936 CA TRP A 64 3.631 6.106 -2.439 1.00 0.00 C ATOM 937 C TRP A 64 4.190 5.680 -1.080 1.00 0.00 C ATOM 938 O TRP A 64 4.418 6.517 -0.208 1.00 0.00 O ATOM 939 CB TRP A 64 4.577 7.028 -3.211 1.00 0.00 C ATOM 940 CG TRP A 64 4.279 7.111 -4.709 1.00 0.00 C ATOM 941 CD1 TRP A 64 3.407 7.914 -5.334 1.00 0.00 C ATOM 942 CD2 TRP A 64 4.894 6.325 -5.753 1.00 0.00 C ATOM 943 NE1 TRP A 64 3.414 7.704 -6.698 1.00 0.00 N ATOM 944 CE2 TRP A 64 4.347 6.708 -6.961 1.00 0.00 C ATOM 945 CE3 TRP A 64 5.879 5.325 -5.678 1.00 0.00 C ATOM 946 CZ2 TRP A 64 4.721 6.141 -8.185 1.00 0.00 C ATOM 947 CZ3 TRP A 64 6.242 4.769 -6.911 1.00 0.00 C ATOM 948 CH2 TRP A 64 5.701 5.143 -8.135 1.00 0.00 C ATOM 0 H TRP A 64 2.403 7.723 -1.923 1.00 0.00 H new ATOM 0 HA TRP A 64 3.516 5.219 -3.062 1.00 0.00 H new ATOM 0 HB2 TRP A 64 4.521 8.029 -2.784 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.601 6.679 -3.073 1.00 0.00 H new ATOM 0 HD1 TRP A 64 2.778 8.635 -4.833 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.840 8.190 -7.387 1.00 0.00 H new ATOM 0 HE3 TRP A 64 6.321 5.011 -4.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 4.277 6.457 -9.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 6.995 3.995 -6.910 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.035 4.665 -9.044 1.00 0.00 H new ATOM 959 N PHE A 65 4.393 4.378 -0.941 1.00 0.00 N ATOM 960 CA PHE A 65 4.920 3.830 0.297 1.00 0.00 C ATOM 961 C PHE A 65 6.301 3.209 0.077 1.00 0.00 C ATOM 962 O PHE A 65 6.541 2.563 -0.942 1.00 0.00 O ATOM 963 CB PHE A 65 3.950 2.738 0.752 1.00 0.00 C ATOM 964 CG PHE A 65 4.041 1.446 -0.061 1.00 0.00 C ATOM 965 CD1 PHE A 65 5.134 0.645 0.054 1.00 0.00 C ATOM 966 CD2 PHE A 65 3.028 1.097 -0.900 1.00 0.00 C ATOM 967 CE1 PHE A 65 5.219 -0.554 -0.701 1.00 0.00 C ATOM 968 CE2 PHE A 65 3.113 -0.103 -1.655 1.00 0.00 C ATOM 969 CZ PHE A 65 4.206 -0.903 -1.539 1.00 0.00 C ATOM 0 H PHE A 65 4.202 3.686 -1.666 1.00 0.00 H new ATOM 0 HA PHE A 65 5.020 4.621 1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.142 2.510 1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 65 2.932 3.122 0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.938 0.921 0.720 1.00 0.00 H new ATOM 0 HD2 PHE A 65 2.160 1.732 -0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 65 6.088 -1.189 -0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.309 -0.380 -2.321 1.00 0.00 H new ATOM 0 HZ PHE A 65 4.270 -1.816 -2.112 1.00 0.00 H new ATOM 979 N PRO A 66 7.197 3.431 1.076 1.00 0.00 N ATOM 980 CA PRO A 66 8.547 2.901 1.003 1.00 0.00 C ATOM 981 C PRO A 66 8.561 1.396 1.278 1.00 0.00 C ATOM 982 O PRO A 66 7.731 0.892 2.033 1.00 0.00 O ATOM 983 CB PRO A 66 9.340 3.699 2.025 1.00 0.00 C ATOM 984 CG PRO A 66 8.312 4.321 2.956 1.00 0.00 C ATOM 985 CD PRO A 66 6.948 4.191 2.298 1.00 0.00 C ATOM 0 HA PRO A 66 8.986 3.004 0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 66 10.027 3.056 2.575 1.00 0.00 H new ATOM 0 HB3 PRO A 66 9.942 4.467 1.539 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.319 3.818 3.923 1.00 0.00 H new ATOM 0 HG3 PRO A 66 8.549 5.369 3.140 1.00 0.00 H new ATOM 0 HD2 PRO A 66 6.242 3.675 2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.521 5.169 2.076 1.00 0.00 H new ATOM 993 N GLU A 67 9.514 0.720 0.652 1.00 0.00 N ATOM 994 CA GLU A 67 9.647 -0.717 0.820 1.00 0.00 C ATOM 995 C GLU A 67 10.302 -1.035 2.166 1.00 0.00 C ATOM 996 O GLU A 67 9.955 -2.023 2.811 1.00 0.00 O ATOM 997 CB GLU A 67 10.438 -1.333 -0.335 1.00 0.00 C ATOM 998 CG GLU A 67 11.653 -0.472 -0.688 1.00 0.00 C ATOM 999 CD GLU A 67 12.879 -1.343 -0.968 1.00 0.00 C ATOM 1000 OE1 GLU A 67 12.749 -2.249 -1.820 1.00 0.00 O ATOM 1001 OE2 GLU A 67 13.919 -1.083 -0.325 1.00 0.00 O ATOM 0 H GLU A 67 10.202 1.142 0.027 1.00 0.00 H new ATOM 0 HA GLU A 67 8.651 -1.159 0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.766 -2.336 -0.062 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.794 -1.435 -1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 67 11.429 0.139 -1.563 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.869 0.213 0.132 1.00 0.00 H new ATOM 1008 N ASP A 68 11.239 -0.179 2.549 1.00 0.00 N ATOM 1009 CA ASP A 68 11.946 -0.357 3.805 1.00 0.00 C ATOM 1010 C ASP A 68 10.931 -0.508 4.940 1.00 0.00 C ATOM 1011 O ASP A 68 11.192 -1.200 5.923 1.00 0.00 O ATOM 1012 CB ASP A 68 12.827 0.854 4.118 1.00 0.00 C ATOM 1013 CG ASP A 68 14.037 1.028 3.198 1.00 0.00 C ATOM 1014 OD1 ASP A 68 13.824 1.510 2.065 1.00 0.00 O ATOM 1015 OD2 ASP A 68 15.148 0.674 3.648 1.00 0.00 O ATOM 0 H ASP A 68 11.524 0.639 2.011 1.00 0.00 H new ATOM 0 HA ASP A 68 12.572 -1.245 3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 68 12.215 1.754 4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 68 13.180 0.772 5.146 1.00 0.00 H new ATOM 1020 N PHE A 69 9.794 0.150 4.766 1.00 0.00 N ATOM 1021 CA PHE A 69 8.738 0.097 5.763 1.00 0.00 C ATOM 1022 C PHE A 69 7.552 -0.730 5.262 1.00 0.00 C ATOM 1023 O PHE A 69 6.404 -0.437 5.591 1.00 0.00 O ATOM 1024 CB PHE A 69 8.276 1.536 6.001 1.00 0.00 C ATOM 1025 CG PHE A 69 9.416 2.516 6.287 1.00 0.00 C ATOM 1026 CD1 PHE A 69 10.604 2.057 6.763 1.00 0.00 C ATOM 1027 CD2 PHE A 69 9.241 3.847 6.065 1.00 0.00 C ATOM 1028 CE1 PHE A 69 11.662 2.967 7.029 1.00 0.00 C ATOM 1029 CE2 PHE A 69 10.298 4.756 6.331 1.00 0.00 C ATOM 1030 CZ PHE A 69 11.487 4.297 6.807 1.00 0.00 C ATOM 0 H PHE A 69 9.581 0.723 3.949 1.00 0.00 H new ATOM 0 HA PHE A 69 9.111 -0.368 6.676 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.726 1.880 5.125 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.580 1.549 6.840 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.743 1.001 6.939 1.00 0.00 H new ATOM 0 HD2 PHE A 69 8.298 4.212 5.686 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.605 2.602 7.408 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.158 5.812 6.155 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.292 4.989 7.008 1.00 0.00 H new ATOM 1040 N ALA A 70 7.872 -1.748 4.476 1.00 0.00 N ATOM 1041 CA ALA A 70 6.847 -2.620 3.928 1.00 0.00 C ATOM 1042 C ALA A 70 7.430 -4.019 3.724 1.00 0.00 C ATOM 1043 O ALA A 70 8.629 -4.169 3.493 1.00 0.00 O ATOM 1044 CB ALA A 70 6.307 -2.018 2.628 1.00 0.00 C ATOM 0 H ALA A 70 8.826 -1.988 4.206 1.00 0.00 H new ATOM 0 HA ALA A 70 6.009 -2.710 4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.538 -2.672 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 70 5.878 -1.037 2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 70 7.120 -1.916 1.909 1.00 0.00 H new ATOM 1050 N ARG A 71 6.554 -5.010 3.818 1.00 0.00 N ATOM 1051 CA ARG A 71 6.967 -6.392 3.647 1.00 0.00 C ATOM 1052 C ARG A 71 6.182 -7.043 2.506 1.00 0.00 C ATOM 1053 O ARG A 71 5.000 -7.349 2.657 1.00 0.00 O ATOM 1054 CB ARG A 71 6.749 -7.195 4.931 1.00 0.00 C ATOM 1055 CG ARG A 71 8.041 -7.292 5.743 1.00 0.00 C ATOM 1056 CD ARG A 71 7.965 -8.434 6.759 1.00 0.00 C ATOM 1057 NE ARG A 71 6.997 -8.098 7.827 1.00 0.00 N ATOM 1058 CZ ARG A 71 6.855 -8.798 8.960 1.00 0.00 C ATOM 1059 NH1 ARG A 71 7.617 -9.878 9.180 1.00 0.00 N ATOM 1060 NH2 ARG A 71 5.950 -8.420 9.873 1.00 0.00 N ATOM 0 H ARG A 71 5.560 -4.882 4.010 1.00 0.00 H new ATOM 0 HA ARG A 71 8.030 -6.393 3.408 1.00 0.00 H new ATOM 0 HB2 ARG A 71 5.972 -6.722 5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 71 6.395 -8.196 4.683 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.885 -7.453 5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.221 -6.350 6.262 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.664 -9.356 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.949 -8.613 7.192 1.00 0.00 H new ATOM 0 HE ARG A 71 6.400 -7.282 7.692 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.305 -10.167 8.485 1.00 0.00 H new ATOM 0 HH12 ARG A 71 7.509 -10.411 10.043 1.00 0.00 H new ATOM 0 HH21 ARG A 71 5.369 -7.599 9.705 1.00 0.00 H new ATOM 0 HH22 ARG A 71 5.842 -8.954 10.736 1.00 0.00 H new ATOM 1074 N PHE A 72 6.871 -7.237 1.391 1.00 0.00 N ATOM 1075 CA PHE A 72 6.254 -7.846 0.226 1.00 0.00 C ATOM 1076 C PHE A 72 5.625 -9.195 0.581 1.00 0.00 C ATOM 1077 O PHE A 72 6.329 -10.194 0.723 1.00 0.00 O ATOM 1078 CB PHE A 72 7.363 -8.069 -0.804 1.00 0.00 C ATOM 1079 CG PHE A 72 7.463 -6.967 -1.860 1.00 0.00 C ATOM 1080 CD1 PHE A 72 6.698 -7.030 -2.983 1.00 0.00 C ATOM 1081 CD2 PHE A 72 8.316 -5.924 -1.677 1.00 0.00 C ATOM 1082 CE1 PHE A 72 6.790 -6.007 -3.964 1.00 0.00 C ATOM 1083 CE2 PHE A 72 8.408 -4.901 -2.657 1.00 0.00 C ATOM 1084 CZ PHE A 72 7.643 -4.964 -3.780 1.00 0.00 C ATOM 0 H PHE A 72 7.851 -6.983 1.270 1.00 0.00 H new ATOM 0 HA PHE A 72 5.467 -7.198 -0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 72 8.318 -8.147 -0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 72 7.194 -9.023 -1.304 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.020 -7.858 -3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 72 8.924 -5.874 -0.786 1.00 0.00 H new ATOM 0 HE1 PHE A 72 6.183 -6.057 -4.856 1.00 0.00 H new ATOM 0 HE2 PHE A 72 9.085 -4.073 -2.511 1.00 0.00 H new ATOM 0 HZ PHE A 72 7.713 -4.186 -4.525 1.00 0.00 H new