USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot 34:sc= 0.116 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 24 GLN : amide:sc= 0.379 K(o=0.38,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0103) USER MOD Single : A 31 SER OG : rot 80:sc= -0.665 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 82:sc= 0.207 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0132 USER MOD Single : A 40 GLN :FLIP amide:sc= -0.292 F(o=-1.1,f=-0.29) USER MOD Single : A 50 THR OG1 : rot -89:sc= 0.541 USER MOD Single : A 51 LYS NZ :NH3+ -124:sc= 0.164 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 89:sc= 0.406 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.365 0.636 4.219 1.00 0.00 N ATOM 286 CA THR A 21 -10.136 0.438 5.439 1.00 0.00 C ATOM 287 C THR A 21 -9.277 0.674 6.675 1.00 0.00 C ATOM 288 O THR A 21 -8.099 0.319 6.702 1.00 0.00 O ATOM 289 CB THR A 21 -10.731 -0.981 5.503 1.00 0.00 C ATOM 290 OG1 THR A 21 -11.509 -1.241 4.331 1.00 0.00 O ATOM 291 CG2 THR A 21 -11.597 -1.149 6.743 1.00 0.00 C ATOM 0 HA THR A 21 -10.949 1.164 5.421 1.00 0.00 H new ATOM 0 HB THR A 21 -9.908 -1.694 5.555 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.108 -0.782 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.006 -2.159 6.767 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.992 -0.981 7.634 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.413 -0.427 6.717 1.00 0.00 H new ATOM 299 N GLN A 22 -9.875 1.275 7.700 1.00 0.00 N ATOM 300 CA GLN A 22 -9.163 1.558 8.940 1.00 0.00 C ATOM 301 C GLN A 22 -8.290 0.376 9.349 1.00 0.00 C ATOM 302 O GLN A 22 -7.098 0.532 9.608 1.00 0.00 O ATOM 303 CB GLN A 22 -10.155 1.884 10.059 1.00 0.00 C ATOM 304 CG GLN A 22 -10.586 3.343 10.082 1.00 0.00 C ATOM 305 CD GLN A 22 -11.480 3.667 11.261 1.00 0.00 C ATOM 306 OE1 GLN A 22 -11.190 3.289 12.398 1.00 0.00 O ATOM 307 NE2 GLN A 22 -12.574 4.372 10.999 1.00 0.00 N ATOM 0 H GLN A 22 -10.850 1.575 7.695 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.519 2.421 8.770 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -11.038 1.254 9.946 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.704 1.631 11.019 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.701 3.979 10.116 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.112 3.577 9.157 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.775 4.664 10.043 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.213 4.621 11.754 1.00 0.00 H new ATOM 316 N GLY A 23 -8.892 -0.809 9.403 1.00 0.00 N ATOM 317 CA GLY A 23 -8.155 -2.000 9.783 1.00 0.00 C ATOM 318 C GLY A 23 -6.876 -2.167 8.986 1.00 0.00 C ATOM 319 O GLY A 23 -5.792 -2.284 9.558 1.00 0.00 O ATOM 0 H GLY A 23 -9.877 -0.965 9.190 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.914 -1.952 10.845 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.787 -2.876 9.639 1.00 0.00 H new ATOM 323 N GLN A 24 -7.001 -2.179 7.663 1.00 0.00 N ATOM 324 CA GLN A 24 -5.845 -2.334 6.788 1.00 0.00 C ATOM 325 C GLN A 24 -4.752 -1.332 7.145 1.00 0.00 C ATOM 326 O GLN A 24 -3.655 -1.714 7.552 1.00 0.00 O ATOM 327 CB GLN A 24 -6.257 -2.158 5.326 1.00 0.00 C ATOM 328 CG GLN A 24 -7.259 -3.196 4.846 1.00 0.00 C ATOM 329 CD GLN A 24 -7.858 -2.851 3.497 1.00 0.00 C ATOM 330 OE1 GLN A 24 -8.099 -1.681 3.194 1.00 0.00 O ATOM 331 NE2 GLN A 24 -8.101 -3.867 2.679 1.00 0.00 N ATOM 0 H GLN A 24 -7.891 -2.083 7.174 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.449 -3.340 6.928 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.685 -1.164 5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.367 -2.207 4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.768 -4.167 4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.059 -3.290 5.581 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.886 -4.820 2.972 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.503 -3.695 1.758 1.00 0.00 H new ATOM 340 N VAL A 25 -5.060 -0.048 6.990 1.00 0.00 N ATOM 341 CA VAL A 25 -4.105 1.009 7.296 1.00 0.00 C ATOM 342 C VAL A 25 -3.441 0.775 8.649 1.00 0.00 C ATOM 343 O VAL A 25 -2.227 0.924 8.790 1.00 0.00 O ATOM 344 CB VAL A 25 -4.782 2.393 7.303 1.00 0.00 C ATOM 345 CG1 VAL A 25 -3.774 3.479 7.640 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.446 2.667 5.961 1.00 0.00 C ATOM 0 H VAL A 25 -5.964 0.285 6.654 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.347 0.987 6.513 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.554 2.397 8.073 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.271 4.449 7.640 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.350 3.288 8.626 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.977 3.479 6.896 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.919 3.649 5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.694 2.644 5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.200 1.905 5.766 1.00 0.00 H new ATOM 356 N LYS A 26 -4.245 0.407 9.640 1.00 0.00 N ATOM 357 CA LYS A 26 -3.735 0.149 10.983 1.00 0.00 C ATOM 358 C LYS A 26 -2.686 -0.957 10.963 1.00 0.00 C ATOM 359 O LYS A 26 -1.669 -0.872 11.652 1.00 0.00 O ATOM 360 CB LYS A 26 -4.882 -0.237 11.919 1.00 0.00 C ATOM 361 CG LYS A 26 -5.678 0.952 12.429 1.00 0.00 C ATOM 362 CD LYS A 26 -6.550 0.572 13.614 1.00 0.00 C ATOM 363 CE LYS A 26 -7.057 1.802 14.350 1.00 0.00 C ATOM 364 NZ LYS A 26 -6.005 2.402 15.216 1.00 0.00 N ATOM 0 H LYS A 26 -5.252 0.280 9.540 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.266 1.062 11.350 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.555 -0.916 11.395 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.477 -0.784 12.770 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.995 1.750 12.720 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.303 1.344 11.627 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.397 -0.021 13.269 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.980 -0.055 14.300 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.399 2.543 13.627 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.919 1.531 14.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.412 3.186 15.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.637 1.679 15.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.230 2.761 14.623 1.00 0.00 H new ATOM 378 N ILE A 27 -2.938 -1.992 10.169 1.00 0.00 N ATOM 379 CA ILE A 27 -2.013 -3.112 10.058 1.00 0.00 C ATOM 380 C ILE A 27 -0.694 -2.678 9.429 1.00 0.00 C ATOM 381 O ILE A 27 0.379 -3.115 9.845 1.00 0.00 O ATOM 382 CB ILE A 27 -2.615 -4.259 9.224 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.893 -4.782 9.882 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.601 -5.381 9.058 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.742 -5.631 8.963 1.00 0.00 C ATOM 0 H ILE A 27 -3.775 -2.078 9.593 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.828 -3.469 11.071 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.869 -3.875 8.236 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.626 -5.368 10.761 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.485 -3.936 10.231 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.041 -6.184 8.467 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.716 -4.999 8.550 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.319 -5.765 10.039 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.631 -5.967 9.496 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.040 -5.042 8.096 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.168 -6.497 8.634 1.00 0.00 H new ATOM 397 N LEU A 28 -0.782 -1.814 8.424 1.00 0.00 N ATOM 398 CA LEU A 28 0.405 -1.317 7.737 1.00 0.00 C ATOM 399 C LEU A 28 1.198 -0.374 8.633 1.00 0.00 C ATOM 400 O LEU A 28 2.410 -0.525 8.792 1.00 0.00 O ATOM 401 CB LEU A 28 0.006 -0.599 6.445 1.00 0.00 C ATOM 402 CG LEU A 28 -0.830 -1.411 5.456 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.313 -0.527 4.316 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.028 -2.587 4.919 1.00 0.00 C ATOM 0 H LEU A 28 -1.662 -1.443 8.067 1.00 0.00 H new ATOM 0 HA LEU A 28 1.037 -2.170 7.491 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.552 0.299 6.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.915 -0.272 5.939 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.702 -1.802 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.907 -1.121 3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.925 0.281 4.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.454 -0.107 3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.639 -3.154 4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.862 -2.218 4.410 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.268 -3.233 5.745 1.00 0.00 H new ATOM 416 N GLU A 29 0.507 0.600 9.220 1.00 0.00 N ATOM 417 CA GLU A 29 1.148 1.567 10.102 1.00 0.00 C ATOM 418 C GLU A 29 2.036 0.865 11.126 1.00 0.00 C ATOM 419 O GLU A 29 3.183 1.256 11.340 1.00 0.00 O ATOM 420 CB GLU A 29 0.094 2.413 10.819 1.00 0.00 C ATOM 421 CG GLU A 29 -0.290 3.675 10.066 1.00 0.00 C ATOM 422 CD GLU A 29 -1.257 4.547 10.842 1.00 0.00 C ATOM 423 OE1 GLU A 29 -1.941 4.018 11.744 1.00 0.00 O ATOM 424 OE2 GLU A 29 -1.330 5.757 10.549 1.00 0.00 O ATOM 0 H GLU A 29 -0.496 0.739 9.100 1.00 0.00 H new ATOM 0 HA GLU A 29 1.773 2.219 9.492 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.799 1.808 10.977 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.470 2.688 11.804 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.610 4.248 9.842 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.739 3.401 9.111 1.00 0.00 H new ATOM 431 N ASP A 30 1.496 -0.174 11.754 1.00 0.00 N ATOM 432 CA ASP A 30 2.237 -0.931 12.755 1.00 0.00 C ATOM 433 C ASP A 30 3.601 -1.353 12.217 1.00 0.00 C ATOM 434 O ASP A 30 4.610 -1.267 12.917 1.00 0.00 O ATOM 435 CB ASP A 30 1.441 -2.165 13.185 1.00 0.00 C ATOM 436 CG ASP A 30 1.966 -2.772 14.471 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.186 -2.679 14.718 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.155 -3.341 15.232 1.00 0.00 O ATOM 0 H ASP A 30 0.548 -0.511 11.587 1.00 0.00 H new ATOM 0 HA ASP A 30 2.391 -0.287 13.621 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.394 -1.891 13.317 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.478 -2.912 12.392 1.00 0.00 H new ATOM 443 N SER A 31 3.624 -1.811 10.969 1.00 0.00 N ATOM 444 CA SER A 31 4.862 -2.250 10.338 1.00 0.00 C ATOM 445 C SER A 31 5.716 -1.056 9.926 1.00 0.00 C ATOM 446 O SER A 31 6.879 -0.944 10.314 1.00 0.00 O ATOM 447 CB SER A 31 4.556 -3.120 9.116 1.00 0.00 C ATOM 448 OG SER A 31 4.472 -4.489 9.472 1.00 0.00 O ATOM 0 H SER A 31 2.798 -1.887 10.375 1.00 0.00 H new ATOM 0 HA SER A 31 5.421 -2.840 11.064 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.617 -2.800 8.664 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.334 -2.984 8.365 1.00 0.00 H new ATOM 0 HG SER A 31 3.593 -4.672 9.864 1.00 0.00 H new ATOM 454 N PHE A 32 5.131 -0.162 9.134 1.00 0.00 N ATOM 455 CA PHE A 32 5.836 1.025 8.668 1.00 0.00 C ATOM 456 C PHE A 32 6.454 1.786 9.837 1.00 0.00 C ATOM 457 O PHE A 32 7.676 1.925 9.926 1.00 0.00 O ATOM 458 CB PHE A 32 4.882 1.941 7.896 1.00 0.00 C ATOM 459 CG PHE A 32 5.576 3.071 7.191 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.018 4.179 7.897 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.786 3.026 5.823 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.655 5.220 7.251 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.424 4.064 5.170 1.00 0.00 C ATOM 464 CZ PHE A 32 6.860 5.163 5.886 1.00 0.00 C ATOM 0 H PHE A 32 4.170 -0.238 8.802 1.00 0.00 H new ATOM 0 HA PHE A 32 6.637 0.703 8.003 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.335 1.348 7.164 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.146 2.352 8.587 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.862 4.229 8.965 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.447 2.169 5.259 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.993 6.078 7.813 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.581 4.016 4.103 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.360 5.975 5.379 1.00 0.00 H new ATOM 474 N LEU A 33 5.604 2.276 10.732 1.00 0.00 N ATOM 475 CA LEU A 33 6.066 3.023 11.896 1.00 0.00 C ATOM 476 C LEU A 33 7.370 2.443 12.434 1.00 0.00 C ATOM 477 O LEU A 33 8.265 3.178 12.854 1.00 0.00 O ATOM 478 CB LEU A 33 4.998 3.012 12.991 1.00 0.00 C ATOM 479 CG LEU A 33 3.808 3.946 12.777 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.707 3.648 13.784 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.247 5.400 12.880 1.00 0.00 C ATOM 0 H LEU A 33 4.591 2.169 10.674 1.00 0.00 H new ATOM 0 HA LEU A 33 6.249 4.052 11.587 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.622 1.994 13.093 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.473 3.273 13.937 1.00 0.00 H new ATOM 0 HG LEU A 33 3.412 3.776 11.776 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.868 4.323 13.616 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.373 2.617 13.664 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.090 3.790 14.795 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.387 6.052 12.725 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.668 5.584 13.868 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.001 5.607 12.120 1.00 0.00 H new ATOM 493 N LYS A 34 7.472 1.117 12.418 1.00 0.00 N ATOM 494 CA LYS A 34 8.667 0.435 12.900 1.00 0.00 C ATOM 495 C LYS A 34 9.783 0.495 11.863 1.00 0.00 C ATOM 496 O LYS A 34 10.894 0.935 12.158 1.00 0.00 O ATOM 497 CB LYS A 34 8.345 -1.022 13.237 1.00 0.00 C ATOM 498 CG LYS A 34 7.612 -1.194 14.556 1.00 0.00 C ATOM 499 CD LYS A 34 7.472 -2.660 14.931 1.00 0.00 C ATOM 500 CE LYS A 34 8.776 -3.222 15.475 1.00 0.00 C ATOM 501 NZ LYS A 34 8.547 -4.409 16.346 1.00 0.00 N ATOM 0 H LYS A 34 6.740 0.494 12.076 1.00 0.00 H new ATOM 0 HA LYS A 34 9.007 0.943 13.802 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.739 -1.446 12.436 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.273 -1.592 13.270 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.150 -0.666 15.343 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.624 -0.740 14.486 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.686 -2.772 15.678 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.164 -3.233 14.056 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.426 -3.500 14.645 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.296 -2.450 16.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.460 -4.763 16.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.948 -4.138 17.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.074 -5.156 15.798 1.00 0.00 H new ATOM 515 N SER A 35 9.480 0.050 10.649 1.00 0.00 N ATOM 516 CA SER A 35 10.459 0.049 9.567 1.00 0.00 C ATOM 517 C SER A 35 9.826 0.515 8.260 1.00 0.00 C ATOM 518 O SER A 35 9.015 -0.192 7.663 1.00 0.00 O ATOM 519 CB SER A 35 11.054 -1.350 9.390 1.00 0.00 C ATOM 520 OG SER A 35 11.646 -1.810 10.591 1.00 0.00 O ATOM 0 H SER A 35 8.564 -0.315 10.389 1.00 0.00 H new ATOM 0 HA SER A 35 11.256 0.744 9.831 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.273 -2.043 9.078 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.801 -1.333 8.597 1.00 0.00 H new ATOM 0 HG SER A 35 12.017 -2.706 10.451 1.00 0.00 H new ATOM 526 N SER A 36 10.203 1.712 7.821 1.00 0.00 N ATOM 527 CA SER A 36 9.670 2.276 6.586 1.00 0.00 C ATOM 528 C SER A 36 9.702 1.247 5.460 1.00 0.00 C ATOM 529 O SER A 36 8.716 1.058 4.748 1.00 0.00 O ATOM 530 CB SER A 36 10.467 3.516 6.182 1.00 0.00 C ATOM 531 OG SER A 36 11.855 3.235 6.123 1.00 0.00 O ATOM 0 H SER A 36 10.875 2.310 8.302 1.00 0.00 H new ATOM 0 HA SER A 36 8.633 2.561 6.764 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.124 3.872 5.211 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.285 4.318 6.898 1.00 0.00 H new ATOM 0 HG SER A 36 12.067 2.813 5.264 1.00 0.00 H new ATOM 537 N PHE A 37 10.843 0.584 5.306 1.00 0.00 N ATOM 538 CA PHE A 37 11.006 -0.426 4.267 1.00 0.00 C ATOM 539 C PHE A 37 10.807 -1.829 4.835 1.00 0.00 C ATOM 540 O PHE A 37 11.686 -2.393 5.485 1.00 0.00 O ATOM 541 CB PHE A 37 12.392 -0.313 3.630 1.00 0.00 C ATOM 542 CG PHE A 37 12.860 1.103 3.459 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.177 1.978 2.630 1.00 0.00 C ATOM 544 CD2 PHE A 37 13.985 1.560 4.127 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.605 3.282 2.472 1.00 0.00 C ATOM 546 CE2 PHE A 37 14.418 2.863 3.973 1.00 0.00 C ATOM 547 CZ PHE A 37 13.728 3.725 3.142 1.00 0.00 C ATOM 0 H PHE A 37 11.669 0.728 5.887 1.00 0.00 H new ATOM 0 HA PHE A 37 10.248 -0.252 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.111 -0.853 4.246 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.376 -0.802 2.656 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.300 1.637 2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 37 14.530 0.890 4.776 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.062 3.954 1.825 1.00 0.00 H new ATOM 0 HE2 PHE A 37 15.295 3.207 4.501 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.066 4.743 3.017 1.00 0.00 H new ATOM 557 N PRO A 38 9.621 -2.404 4.585 1.00 0.00 N ATOM 558 CA PRO A 38 9.278 -3.748 5.061 1.00 0.00 C ATOM 559 C PRO A 38 10.068 -4.837 4.346 1.00 0.00 C ATOM 560 O PRO A 38 10.569 -4.631 3.239 1.00 0.00 O ATOM 561 CB PRO A 38 7.787 -3.868 4.738 1.00 0.00 C ATOM 562 CG PRO A 38 7.568 -2.929 3.600 1.00 0.00 C ATOM 563 CD PRO A 38 8.525 -1.790 3.818 1.00 0.00 C ATOM 0 HA PRO A 38 9.511 -3.878 6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.522 -4.889 4.465 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.173 -3.598 5.597 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.756 -3.421 2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.537 -2.575 3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.879 -1.377 2.873 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.058 -0.973 4.369 1.00 0.00 H new ATOM 571 N THR A 39 10.179 -5.998 4.983 1.00 0.00 N ATOM 572 CA THR A 39 10.909 -7.120 4.409 1.00 0.00 C ATOM 573 C THR A 39 9.959 -8.124 3.766 1.00 0.00 C ATOM 574 O THR A 39 8.774 -8.167 4.095 1.00 0.00 O ATOM 575 CB THR A 39 11.758 -7.841 5.471 1.00 0.00 C ATOM 576 OG1 THR A 39 12.610 -8.808 4.845 1.00 0.00 O ATOM 577 CG2 THR A 39 10.872 -8.530 6.498 1.00 0.00 C ATOM 0 H THR A 39 9.771 -6.186 5.899 1.00 0.00 H new ATOM 0 HA THR A 39 11.569 -6.709 3.645 1.00 0.00 H new ATOM 0 HB THR A 39 12.368 -7.096 5.982 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.148 -9.261 5.528 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.495 -9.032 7.238 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.246 -7.788 6.994 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.239 -9.264 5.999 1.00 0.00 H new ATOM 585 N GLN A 40 10.486 -8.930 2.850 1.00 0.00 N ATOM 586 CA GLN A 40 9.683 -9.934 2.163 1.00 0.00 C ATOM 587 C GLN A 40 8.671 -10.565 3.114 1.00 0.00 C ATOM 588 O GLN A 40 7.474 -10.596 2.830 1.00 0.00 O ATOM 589 CB GLN A 40 10.584 -11.016 1.564 1.00 0.00 C ATOM 590 CG GLN A 40 11.072 -10.694 0.162 1.00 0.00 C ATOM 591 CD GLN A 40 9.971 -10.789 -0.876 1.00 0.00 C ATOM 592 OE1 GLN A 40 9.213 -9.711 -1.037 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 9.802 -11.822 -1.526 1.00 0.00 N flip ATOM 0 H GLN A 40 11.466 -8.907 2.567 1.00 0.00 H new ATOM 0 HA GLN A 40 9.138 -9.440 1.359 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.446 -11.161 2.215 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.039 -11.960 1.542 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.492 -9.688 0.150 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.877 -11.379 -0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.408 -12.628 -1.370 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.056 -11.872 -2.220 1.00 0.00 H new ATOM 602 N ALA A 41 9.161 -11.070 4.241 1.00 0.00 N ATOM 603 CA ALA A 41 8.299 -11.699 5.234 1.00 0.00 C ATOM 604 C ALA A 41 7.222 -10.735 5.717 1.00 0.00 C ATOM 605 O ALA A 41 6.044 -11.084 5.771 1.00 0.00 O ATOM 606 CB ALA A 41 9.127 -12.201 6.408 1.00 0.00 C ATOM 0 H ALA A 41 10.150 -11.056 4.489 1.00 0.00 H new ATOM 0 HA ALA A 41 7.803 -12.548 4.763 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.471 -12.669 7.142 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.855 -12.931 6.054 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.649 -11.363 6.870 1.00 0.00 H new ATOM 612 N GLU A 42 7.635 -9.521 6.067 1.00 0.00 N ATOM 613 CA GLU A 42 6.704 -8.507 6.547 1.00 0.00 C ATOM 614 C GLU A 42 5.593 -8.263 5.530 1.00 0.00 C ATOM 615 O GLU A 42 4.431 -8.593 5.771 1.00 0.00 O ATOM 616 CB GLU A 42 7.444 -7.198 6.835 1.00 0.00 C ATOM 617 CG GLU A 42 6.559 -6.119 7.438 1.00 0.00 C ATOM 618 CD GLU A 42 7.325 -5.180 8.350 1.00 0.00 C ATOM 619 OE1 GLU A 42 7.993 -4.262 7.830 1.00 0.00 O ATOM 620 OE2 GLU A 42 7.258 -5.364 9.584 1.00 0.00 O ATOM 0 H GLU A 42 8.608 -9.216 6.027 1.00 0.00 H new ATOM 0 HA GLU A 42 6.254 -8.872 7.470 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.271 -7.400 7.515 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.878 -6.824 5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.096 -5.544 6.636 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.752 -6.588 8.001 1.00 0.00 H new ATOM 627 N LEU A 43 5.957 -7.682 4.393 1.00 0.00 N ATOM 628 CA LEU A 43 4.993 -7.393 3.337 1.00 0.00 C ATOM 629 C LEU A 43 4.046 -8.570 3.127 1.00 0.00 C ATOM 630 O LEU A 43 2.826 -8.403 3.116 1.00 0.00 O ATOM 631 CB LEU A 43 5.718 -7.068 2.031 1.00 0.00 C ATOM 632 CG LEU A 43 6.087 -5.600 1.814 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.029 -5.455 0.629 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.833 -4.761 1.608 1.00 0.00 C ATOM 0 H LEU A 43 6.914 -7.401 4.178 1.00 0.00 H new ATOM 0 HA LEU A 43 4.405 -6.528 3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.631 -7.661 1.989 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.090 -7.390 1.200 1.00 0.00 H new ATOM 0 HG LEU A 43 6.601 -5.238 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.280 -4.403 0.490 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.940 -6.024 0.816 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.543 -5.834 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.114 -3.719 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.292 -5.123 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.194 -4.839 2.488 1.00 0.00 H new ATOM 646 N ASP A 44 4.615 -9.759 2.967 1.00 0.00 N ATOM 647 CA ASP A 44 3.823 -10.965 2.760 1.00 0.00 C ATOM 648 C ASP A 44 2.640 -11.010 3.723 1.00 0.00 C ATOM 649 O ASP A 44 1.518 -11.326 3.330 1.00 0.00 O ATOM 650 CB ASP A 44 4.692 -12.211 2.944 1.00 0.00 C ATOM 651 CG ASP A 44 3.872 -13.484 3.014 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.846 -13.568 2.307 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.258 -14.397 3.773 1.00 0.00 O ATOM 0 H ASP A 44 5.623 -9.914 2.977 1.00 0.00 H new ATOM 0 HA ASP A 44 3.439 -10.946 1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.399 -12.283 2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.279 -12.110 3.857 1.00 0.00 H new ATOM 658 N ARG A 45 2.901 -10.690 4.987 1.00 0.00 N ATOM 659 CA ARG A 45 1.859 -10.695 6.007 1.00 0.00 C ATOM 660 C ARG A 45 0.968 -9.463 5.881 1.00 0.00 C ATOM 661 O ARG A 45 -0.199 -9.483 6.276 1.00 0.00 O ATOM 662 CB ARG A 45 2.481 -10.747 7.403 1.00 0.00 C ATOM 663 CG ARG A 45 1.620 -11.462 8.429 1.00 0.00 C ATOM 664 CD ARG A 45 2.279 -11.476 9.799 1.00 0.00 C ATOM 665 NE ARG A 45 3.618 -12.055 9.757 1.00 0.00 N ATOM 666 CZ ARG A 45 4.714 -11.352 9.501 1.00 0.00 C ATOM 667 NH1 ARG A 45 4.632 -10.051 9.265 1.00 0.00 N ATOM 668 NH2 ARG A 45 5.899 -11.952 9.480 1.00 0.00 N ATOM 0 H ARG A 45 3.825 -10.424 5.329 1.00 0.00 H new ATOM 0 HA ARG A 45 1.245 -11.583 5.858 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.448 -11.246 7.342 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.669 -9.729 7.745 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.649 -10.971 8.496 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.437 -12.486 8.102 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.336 -10.458 10.184 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.660 -12.045 10.493 1.00 0.00 H new ATOM 0 HE ARG A 45 3.717 -13.055 9.934 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.724 -9.586 9.280 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.477 -9.514 9.069 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.967 -12.954 9.661 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.741 -11.411 9.283 1.00 0.00 H new ATOM 682 N LEU A 46 1.526 -8.392 5.328 1.00 0.00 N ATOM 683 CA LEU A 46 0.784 -7.148 5.148 1.00 0.00 C ATOM 684 C LEU A 46 -0.301 -7.310 4.089 1.00 0.00 C ATOM 685 O LEU A 46 -1.467 -6.990 4.326 1.00 0.00 O ATOM 686 CB LEU A 46 1.732 -6.016 4.756 1.00 0.00 C ATOM 687 CG LEU A 46 2.813 -5.660 5.778 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.652 -4.493 5.282 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.186 -5.336 7.125 1.00 0.00 C ATOM 0 H LEU A 46 2.490 -8.359 4.996 1.00 0.00 H new ATOM 0 HA LEU A 46 0.306 -6.899 6.096 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.220 -6.286 3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.138 -5.123 4.560 1.00 0.00 H new ATOM 0 HG LEU A 46 3.467 -6.523 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.416 -4.254 6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.131 -4.763 4.341 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.012 -3.624 5.127 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.969 -5.085 7.840 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.509 -4.489 7.017 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.630 -6.202 7.485 1.00 0.00 H new ATOM 701 N ARG A 47 0.090 -7.810 2.921 1.00 0.00 N ATOM 702 CA ARG A 47 -0.850 -8.015 1.825 1.00 0.00 C ATOM 703 C ARG A 47 -1.992 -8.933 2.251 1.00 0.00 C ATOM 704 O ARG A 47 -3.158 -8.543 2.227 1.00 0.00 O ATOM 705 CB ARG A 47 -0.130 -8.607 0.613 1.00 0.00 C ATOM 706 CG ARG A 47 0.790 -7.623 -0.092 1.00 0.00 C ATOM 707 CD ARG A 47 1.536 -8.282 -1.242 1.00 0.00 C ATOM 708 NE ARG A 47 2.367 -9.396 -0.790 1.00 0.00 N ATOM 709 CZ ARG A 47 2.735 -10.402 -1.573 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.348 -10.436 -2.841 1.00 0.00 N ATOM 711 NH2 ARG A 47 3.491 -11.379 -1.089 1.00 0.00 N ATOM 0 H ARG A 47 1.050 -8.080 2.709 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.269 -7.046 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.453 -9.470 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.872 -8.970 -0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.206 -6.784 -0.469 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.506 -7.217 0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.819 -8.641 -1.980 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.162 -7.541 -1.739 1.00 0.00 H new ATOM 0 HE ARG A 47 2.681 -9.400 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.766 -9.687 -3.217 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.633 -11.211 -3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.790 -11.357 -0.114 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.773 -12.152 -1.692 1.00 0.00 H new ATOM 725 N VAL A 48 -1.646 -10.157 2.642 1.00 0.00 N ATOM 726 CA VAL A 48 -2.641 -11.130 3.073 1.00 0.00 C ATOM 727 C VAL A 48 -3.547 -10.549 4.152 1.00 0.00 C ATOM 728 O VAL A 48 -4.771 -10.588 4.036 1.00 0.00 O ATOM 729 CB VAL A 48 -1.975 -12.411 3.613 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.862 -12.063 4.589 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.010 -13.311 4.271 1.00 0.00 C ATOM 0 H VAL A 48 -0.685 -10.497 2.669 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.239 -11.381 2.197 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.535 -12.953 2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.403 -12.980 4.960 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.109 -11.460 4.082 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.275 -11.500 5.426 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.523 -14.211 4.647 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.480 -12.780 5.099 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.769 -13.588 3.539 1.00 0.00 H new ATOM 741 N GLU A 49 -2.937 -10.008 5.203 1.00 0.00 N ATOM 742 CA GLU A 49 -3.689 -9.418 6.303 1.00 0.00 C ATOM 743 C GLU A 49 -4.609 -8.309 5.799 1.00 0.00 C ATOM 744 O GLU A 49 -5.834 -8.410 5.896 1.00 0.00 O ATOM 745 CB GLU A 49 -2.736 -8.861 7.363 1.00 0.00 C ATOM 746 CG GLU A 49 -2.074 -9.935 8.210 1.00 0.00 C ATOM 747 CD GLU A 49 -0.983 -9.382 9.106 1.00 0.00 C ATOM 748 OE1 GLU A 49 -0.179 -8.559 8.621 1.00 0.00 O ATOM 749 OE2 GLU A 49 -0.933 -9.772 10.292 1.00 0.00 O ATOM 0 H GLU A 49 -1.924 -9.967 5.315 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.301 -10.201 6.751 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.963 -8.271 6.871 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.287 -8.184 8.015 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.830 -10.425 8.824 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.650 -10.698 7.557 1.00 0.00 H new ATOM 756 N THR A 50 -4.013 -7.250 5.261 1.00 0.00 N ATOM 757 CA THR A 50 -4.777 -6.123 4.745 1.00 0.00 C ATOM 758 C THR A 50 -5.551 -6.511 3.491 1.00 0.00 C ATOM 759 O THR A 50 -6.328 -5.719 2.958 1.00 0.00 O ATOM 760 CB THR A 50 -3.861 -4.926 4.419 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.961 -5.273 3.360 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.071 -4.500 5.646 1.00 0.00 C ATOM 0 H THR A 50 -3.002 -7.150 5.172 1.00 0.00 H new ATOM 0 HA THR A 50 -5.479 -5.833 5.527 1.00 0.00 H new ATOM 0 HB THR A 50 -4.487 -4.092 4.103 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.146 -5.664 3.738 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.432 -3.654 5.392 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.760 -4.209 6.439 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.454 -5.331 5.988 1.00 0.00 H new ATOM 770 N LYS A 51 -5.335 -7.736 3.024 1.00 0.00 N ATOM 771 CA LYS A 51 -6.015 -8.232 1.834 1.00 0.00 C ATOM 772 C LYS A 51 -5.727 -7.340 0.631 1.00 0.00 C ATOM 773 O LYS A 51 -6.631 -6.989 -0.127 1.00 0.00 O ATOM 774 CB LYS A 51 -7.524 -8.307 2.076 1.00 0.00 C ATOM 775 CG LYS A 51 -7.921 -9.327 3.128 1.00 0.00 C ATOM 776 CD LYS A 51 -7.761 -10.749 2.615 1.00 0.00 C ATOM 777 CE LYS A 51 -8.412 -11.755 3.550 1.00 0.00 C ATOM 778 NZ LYS A 51 -7.512 -12.129 4.676 1.00 0.00 N ATOM 0 H LYS A 51 -4.694 -8.404 3.452 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.637 -9.232 1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.884 -7.324 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.022 -8.552 1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.308 -9.190 4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.957 -9.161 3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.206 -10.831 1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.701 -10.982 2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.336 -11.336 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.683 -12.650 2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.385 -13.161 4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.588 -11.668 4.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.933 -11.819 5.575 1.00 0.00 H new ATOM 792 N LEU A 52 -4.460 -6.977 0.460 1.00 0.00 N ATOM 793 CA LEU A 52 -4.050 -6.127 -0.653 1.00 0.00 C ATOM 794 C LEU A 52 -2.945 -6.790 -1.467 1.00 0.00 C ATOM 795 O LEU A 52 -2.479 -7.879 -1.131 1.00 0.00 O ATOM 796 CB LEU A 52 -3.574 -4.769 -0.135 1.00 0.00 C ATOM 797 CG LEU A 52 -4.556 -4.008 0.756 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.844 -2.896 1.509 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.702 -3.444 -0.073 1.00 0.00 C ATOM 0 H LEU A 52 -3.699 -7.258 1.078 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.913 -5.979 -1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.650 -4.919 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.330 -4.141 -0.992 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.969 -4.705 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.560 -2.366 2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.060 -3.324 2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.401 -2.200 0.797 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.391 -2.906 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.306 -2.762 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.231 -4.260 -0.566 1.00 0.00 H new ATOM 811 N SER A 53 -2.527 -6.125 -2.539 1.00 0.00 N ATOM 812 CA SER A 53 -1.475 -6.651 -3.402 1.00 0.00 C ATOM 813 C SER A 53 -0.201 -5.818 -3.276 1.00 0.00 C ATOM 814 O SER A 53 -0.234 -4.682 -2.804 1.00 0.00 O ATOM 815 CB SER A 53 -1.942 -6.668 -4.859 1.00 0.00 C ATOM 816 OG SER A 53 -2.832 -7.746 -5.096 1.00 0.00 O ATOM 0 H SER A 53 -2.900 -5.222 -2.831 1.00 0.00 H new ATOM 0 HA SER A 53 -1.256 -7.671 -3.085 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.435 -5.726 -5.097 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.079 -6.752 -5.520 1.00 0.00 H new ATOM 0 HG SER A 53 -3.118 -7.734 -6.033 1.00 0.00 H new ATOM 822 N ARG A 54 0.918 -6.394 -3.703 1.00 0.00 N ATOM 823 CA ARG A 54 2.203 -5.708 -3.636 1.00 0.00 C ATOM 824 C ARG A 54 2.074 -4.267 -4.121 1.00 0.00 C ATOM 825 O ARG A 54 2.405 -3.326 -3.398 1.00 0.00 O ATOM 826 CB ARG A 54 3.244 -6.449 -4.477 1.00 0.00 C ATOM 827 CG ARG A 54 3.856 -7.648 -3.770 1.00 0.00 C ATOM 828 CD ARG A 54 4.784 -7.217 -2.645 1.00 0.00 C ATOM 829 NE ARG A 54 6.022 -6.629 -3.152 1.00 0.00 N ATOM 830 CZ ARG A 54 7.075 -7.345 -3.531 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.042 -8.668 -3.460 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.165 -6.736 -3.982 1.00 0.00 N ATOM 0 H ARG A 54 0.961 -7.333 -4.099 1.00 0.00 H new ATOM 0 HA ARG A 54 2.528 -5.696 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.779 -6.783 -5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.038 -5.755 -4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.063 -8.278 -3.368 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.410 -8.252 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.272 -6.494 -2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.021 -8.078 -2.020 1.00 0.00 H new ATOM 0 HE ARG A 54 6.081 -5.613 -3.219 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.206 -9.139 -3.114 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.852 -9.215 -3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.194 -5.718 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.973 -7.286 -4.273 1.00 0.00 H new ATOM 846 N ARG A 55 1.593 -4.101 -5.349 1.00 0.00 N ATOM 847 CA ARG A 55 1.423 -2.775 -5.931 1.00 0.00 C ATOM 848 C ARG A 55 0.560 -1.894 -5.033 1.00 0.00 C ATOM 849 O ARG A 55 0.945 -0.778 -4.689 1.00 0.00 O ATOM 850 CB ARG A 55 0.790 -2.882 -7.320 1.00 0.00 C ATOM 851 CG ARG A 55 1.627 -3.673 -8.311 1.00 0.00 C ATOM 852 CD ARG A 55 0.836 -4.006 -9.567 1.00 0.00 C ATOM 853 NE ARG A 55 0.834 -2.901 -10.521 1.00 0.00 N ATOM 854 CZ ARG A 55 0.642 -3.058 -11.826 1.00 0.00 C ATOM 855 NH1 ARG A 55 0.437 -4.268 -12.330 1.00 0.00 N ATOM 856 NH2 ARG A 55 0.654 -2.004 -12.632 1.00 0.00 N ATOM 0 H ARG A 55 1.314 -4.869 -5.960 1.00 0.00 H new ATOM 0 HA ARG A 55 2.408 -2.316 -6.022 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.189 -3.351 -7.228 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.627 -1.879 -7.714 1.00 0.00 H new ATOM 0 HG2 ARG A 55 2.514 -3.099 -8.580 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.973 -4.594 -7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 55 1.261 -4.892 -10.039 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.190 -4.252 -9.295 1.00 0.00 H new ATOM 0 HE ARG A 55 0.988 -1.957 -10.166 1.00 0.00 H new ATOM 0 HH11 ARG A 55 0.426 -5.082 -11.715 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.290 -4.385 -13.333 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.811 -1.071 -12.250 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.506 -2.126 -13.634 1.00 0.00 H new ATOM 870 N GLU A 56 -0.608 -2.404 -4.659 1.00 0.00 N ATOM 871 CA GLU A 56 -1.527 -1.663 -3.802 1.00 0.00 C ATOM 872 C GLU A 56 -0.779 -1.001 -2.647 1.00 0.00 C ATOM 873 O GLU A 56 -0.784 0.222 -2.512 1.00 0.00 O ATOM 874 CB GLU A 56 -2.613 -2.592 -3.256 1.00 0.00 C ATOM 875 CG GLU A 56 -3.740 -2.856 -4.240 1.00 0.00 C ATOM 876 CD GLU A 56 -4.637 -3.998 -3.807 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.306 -3.862 -2.762 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.670 -5.028 -4.513 1.00 0.00 O ATOM 0 H GLU A 56 -0.941 -3.328 -4.936 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.996 -0.884 -4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.159 -3.542 -2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.030 -2.156 -2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.338 -1.952 -4.353 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.317 -3.082 -5.219 1.00 0.00 H new ATOM 885 N ILE A 57 -0.139 -1.820 -1.820 1.00 0.00 N ATOM 886 CA ILE A 57 0.613 -1.316 -0.678 1.00 0.00 C ATOM 887 C ILE A 57 1.741 -0.394 -1.125 1.00 0.00 C ATOM 888 O ILE A 57 1.925 0.693 -0.578 1.00 0.00 O ATOM 889 CB ILE A 57 1.206 -2.466 0.160 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.088 -3.363 0.694 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.041 -1.911 1.303 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.592 -4.646 1.319 1.00 0.00 C ATOM 0 H ILE A 57 -0.126 -2.835 -1.919 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.090 -0.754 -0.063 1.00 0.00 H new ATOM 0 HB ILE A 57 1.854 -3.067 -0.478 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.489 -2.809 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.592 -3.608 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.453 -2.735 1.886 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.855 -1.309 0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.414 -1.291 1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.254 -5.233 1.676 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.145 -5.220 0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.249 -4.409 2.156 1.00 0.00 H new ATOM 904 N ASP A 58 2.495 -0.836 -2.126 1.00 0.00 N ATOM 905 CA ASP A 58 3.605 -0.049 -2.653 1.00 0.00 C ATOM 906 C ASP A 58 3.273 1.439 -2.636 1.00 0.00 C ATOM 907 O ASP A 58 4.104 2.267 -2.262 1.00 0.00 O ATOM 908 CB ASP A 58 3.945 -0.494 -4.076 1.00 0.00 C ATOM 909 CG ASP A 58 5.409 -0.290 -4.413 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.024 0.637 -3.848 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.938 -1.060 -5.242 1.00 0.00 O ATOM 0 H ASP A 58 2.358 -1.735 -2.589 1.00 0.00 H new ATOM 0 HA ASP A 58 4.472 -0.216 -2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.691 -1.547 -4.194 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.331 0.063 -4.784 1.00 0.00 H new ATOM 916 N SER A 59 2.053 1.772 -3.045 1.00 0.00 N ATOM 917 CA SER A 59 1.612 3.162 -3.082 1.00 0.00 C ATOM 918 C SER A 59 1.528 3.743 -1.673 1.00 0.00 C ATOM 919 O SER A 59 2.076 4.809 -1.398 1.00 0.00 O ATOM 920 CB SER A 59 0.250 3.268 -3.771 1.00 0.00 C ATOM 921 OG SER A 59 0.337 2.882 -5.132 1.00 0.00 O ATOM 0 H SER A 59 1.352 1.099 -3.355 1.00 0.00 H new ATOM 0 HA SER A 59 2.345 3.735 -3.650 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.472 2.635 -3.255 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.117 4.292 -3.703 1.00 0.00 H new ATOM 0 HG SER A 59 -0.546 2.957 -5.550 1.00 0.00 H new ATOM 927 N TRP A 60 0.838 3.033 -0.789 1.00 0.00 N ATOM 928 CA TRP A 60 0.681 3.479 0.591 1.00 0.00 C ATOM 929 C TRP A 60 2.031 3.836 1.204 1.00 0.00 C ATOM 930 O TRP A 60 2.231 4.955 1.678 1.00 0.00 O ATOM 931 CB TRP A 60 0.000 2.391 1.425 1.00 0.00 C ATOM 932 CG TRP A 60 -0.506 2.885 2.746 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.747 3.392 3.012 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.216 2.924 3.981 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.838 3.742 4.338 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.647 3.464 4.955 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.510 2.551 4.360 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.257 3.640 6.279 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.895 2.728 5.676 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.015 3.267 6.623 1.00 0.00 C ATOM 0 H TRP A 60 0.379 2.147 -1.002 1.00 0.00 H new ATOM 0 HA TRP A 60 0.056 4.372 0.590 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.833 1.976 0.857 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.706 1.578 1.595 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.540 3.502 2.287 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.660 4.144 4.790 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.195 2.133 3.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.934 4.056 7.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.892 2.446 5.979 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.346 3.391 7.644 1.00 0.00 H new ATOM 951 N PHE A 61 2.952 2.880 1.193 1.00 0.00 N ATOM 952 CA PHE A 61 4.283 3.094 1.749 1.00 0.00 C ATOM 953 C PHE A 61 5.010 4.211 1.006 1.00 0.00 C ATOM 954 O PHE A 61 5.582 5.110 1.621 1.00 0.00 O ATOM 955 CB PHE A 61 5.102 1.803 1.680 1.00 0.00 C ATOM 956 CG PHE A 61 4.800 0.842 2.795 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.527 0.321 2.953 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.791 0.459 3.684 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.246 -0.564 3.976 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.516 -0.427 4.710 1.00 0.00 C ATOM 961 CZ PHE A 61 4.242 -0.938 4.857 1.00 0.00 C ATOM 0 H PHE A 61 2.802 1.949 0.805 1.00 0.00 H new ATOM 0 HA PHE A 61 4.170 3.389 2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.912 1.312 0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.163 2.053 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.744 0.610 2.268 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.789 0.857 3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.249 -0.963 4.087 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.298 -0.719 5.396 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.025 -1.628 5.659 1.00 0.00 H new ATOM 971 N SER A 62 4.982 4.145 -0.322 1.00 0.00 N ATOM 972 CA SER A 62 5.641 5.146 -1.150 1.00 0.00 C ATOM 973 C SER A 62 5.283 6.556 -0.687 1.00 0.00 C ATOM 974 O SER A 62 6.156 7.410 -0.530 1.00 0.00 O ATOM 975 CB SER A 62 5.250 4.965 -2.618 1.00 0.00 C ATOM 976 OG SER A 62 6.102 4.033 -3.262 1.00 0.00 O ATOM 0 H SER A 62 4.510 3.408 -0.846 1.00 0.00 H new ATOM 0 HA SER A 62 6.718 5.011 -1.050 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.217 4.623 -2.683 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.301 5.925 -3.132 1.00 0.00 H new ATOM 0 HG SER A 62 5.739 3.129 -3.154 1.00 0.00 H new ATOM 982 N GLU A 63 3.992 6.790 -0.472 1.00 0.00 N ATOM 983 CA GLU A 63 3.518 8.096 -0.028 1.00 0.00 C ATOM 984 C GLU A 63 3.824 8.312 1.451 1.00 0.00 C ATOM 985 O GLU A 63 4.294 9.377 1.850 1.00 0.00 O ATOM 986 CB GLU A 63 2.013 8.227 -0.273 1.00 0.00 C ATOM 987 CG GLU A 63 1.667 8.811 -1.631 1.00 0.00 C ATOM 988 CD GLU A 63 1.545 10.323 -1.602 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.612 10.830 -0.943 1.00 0.00 O ATOM 990 OE2 GLU A 63 2.381 11.000 -2.237 1.00 0.00 O ATOM 0 H GLU A 63 3.257 6.094 -0.598 1.00 0.00 H new ATOM 0 HA GLU A 63 4.041 8.859 -0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.551 7.244 -0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.580 8.856 0.505 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.434 8.526 -2.351 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.728 8.381 -1.979 1.00 0.00 H new ATOM 997 N ARG A 64 3.552 7.294 2.261 1.00 0.00 N ATOM 998 CA ARG A 64 3.795 7.373 3.695 1.00 0.00 C ATOM 999 C ARG A 64 5.136 8.044 3.984 1.00 0.00 C ATOM 1000 O ARG A 64 5.266 8.806 4.940 1.00 0.00 O ATOM 1001 CB ARG A 64 3.771 5.974 4.316 1.00 0.00 C ATOM 1002 CG ARG A 64 3.509 5.976 5.814 1.00 0.00 C ATOM 1003 CD ARG A 64 2.155 6.586 6.142 1.00 0.00 C ATOM 1004 NE ARG A 64 1.795 6.395 7.545 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.906 7.147 8.182 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.289 8.135 7.548 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.631 6.912 9.459 1.00 0.00 N ATOM 0 H ARG A 64 3.163 6.405 1.948 1.00 0.00 H new ATOM 0 HA ARG A 64 3.002 7.975 4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.002 5.380 3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.725 5.484 4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.551 4.955 6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.294 6.537 6.321 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.172 7.652 5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.391 6.137 5.507 1.00 0.00 H new ATOM 0 HE ARG A 64 2.251 5.644 8.063 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.497 8.320 6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.393 8.710 8.042 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.103 6.153 9.951 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.052 7.490 9.948 1.00 0.00 H new ATOM 1021 N ARG A 65 6.128 7.753 3.150 1.00 0.00 N ATOM 1022 CA ARG A 65 7.458 8.327 3.315 1.00 0.00 C ATOM 1023 C ARG A 65 7.432 9.836 3.084 1.00 0.00 C ATOM 1024 O ARG A 65 8.013 10.603 3.850 1.00 0.00 O ATOM 1025 CB ARG A 65 8.445 7.669 2.350 1.00 0.00 C ATOM 1026 CG ARG A 65 8.807 6.242 2.726 1.00 0.00 C ATOM 1027 CD ARG A 65 10.198 5.873 2.239 1.00 0.00 C ATOM 1028 NE ARG A 65 11.243 6.510 3.035 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.487 6.697 2.602 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.835 6.297 1.388 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.381 7.284 3.386 1.00 0.00 N ATOM 0 H ARG A 65 6.036 7.123 2.353 1.00 0.00 H new ATOM 0 HA ARG A 65 7.782 8.139 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.017 7.674 1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.355 8.267 2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.757 6.126 3.809 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.077 5.555 2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.321 4.791 2.279 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.307 6.168 1.195 1.00 0.00 H new ATOM 0 HE ARG A 65 11.006 6.829 3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 65 12.149 5.845 0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.789 6.441 1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.115 7.592 4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.335 7.427 3.054 1.00 0.00 H new