USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 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 180:sc= -0.26 USER MOD Single : A 22 GLN : amide:sc= -0.196 K(o=-0.2,f=-3.4!) USER MOD Single : A 24 GLN : amide:sc= -4.55! C(o=-4.6!,f=-6.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -90:sc= -1.73 USER MOD Single : A 34 LYS NZ :NH3+ -155:sc= -0.0371 (180deg=-0.396) USER MOD Single : A 35 SER OG : rot -104:sc= 0.0256 USER MOD Single : A 36 SER OG : rot 84:sc= 0.141 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.19) USER MOD Single : A 50 THR OG1 : rot -92:sc= 0.75 USER MOD Single : A 51 LYS NZ :NH3+ -147:sc= -0.383 (180deg=-1.24!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -51:sc= 0.853 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.948 0.731 4.605 1.00 0.00 N ATOM 286 CA THR A 21 -10.585 0.738 5.916 1.00 0.00 C ATOM 287 C THR A 21 -9.569 1.009 7.019 1.00 0.00 C ATOM 288 O THR A 21 -8.362 1.010 6.778 1.00 0.00 O ATOM 289 CB THR A 21 -11.296 -0.598 6.203 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.016 -0.514 7.438 1.00 0.00 O ATOM 291 CG2 THR A 21 -10.293 -1.740 6.271 1.00 0.00 C ATOM 0 HA THR A 21 -11.325 1.538 5.904 1.00 0.00 H new ATOM 0 HB THR A 21 -11.994 -0.796 5.389 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.467 -1.367 7.613 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.818 -2.673 6.475 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.767 -1.819 5.320 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.575 -1.546 7.068 1.00 0.00 H new ATOM 299 N GLN A 22 -10.065 1.236 8.232 1.00 0.00 N ATOM 300 CA GLN A 22 -9.199 1.506 9.373 1.00 0.00 C ATOM 301 C GLN A 22 -8.277 0.323 9.649 1.00 0.00 C ATOM 302 O GLN A 22 -7.081 0.497 9.883 1.00 0.00 O ATOM 303 CB GLN A 22 -10.036 1.816 10.614 1.00 0.00 C ATOM 304 CG GLN A 22 -9.218 1.916 11.892 1.00 0.00 C ATOM 305 CD GLN A 22 -8.468 3.228 12.002 1.00 0.00 C ATOM 306 OE1 GLN A 22 -7.857 3.692 11.038 1.00 0.00 O ATOM 307 NE2 GLN A 22 -8.509 3.835 13.184 1.00 0.00 N ATOM 0 H GLN A 22 -11.062 1.238 8.449 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.584 2.374 9.133 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.567 2.755 10.458 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.791 1.039 10.736 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.879 1.806 12.752 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.507 1.091 11.929 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.027 3.415 13.955 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.022 4.721 13.319 1.00 0.00 H new ATOM 316 N GLY A 23 -8.841 -0.880 9.620 1.00 0.00 N ATOM 317 CA GLY A 23 -8.056 -2.075 9.869 1.00 0.00 C ATOM 318 C GLY A 23 -6.815 -2.144 9.001 1.00 0.00 C ATOM 319 O GLY A 23 -5.694 -2.066 9.500 1.00 0.00 O ATOM 0 H GLY A 23 -9.829 -1.049 9.428 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.764 -2.102 10.919 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.672 -2.955 9.687 1.00 0.00 H new ATOM 323 N GLN A 24 -7.017 -2.295 7.695 1.00 0.00 N ATOM 324 CA GLN A 24 -5.905 -2.379 6.755 1.00 0.00 C ATOM 325 C GLN A 24 -4.838 -1.339 7.081 1.00 0.00 C ATOM 326 O GLN A 24 -3.692 -1.681 7.370 1.00 0.00 O ATOM 327 CB GLN A 24 -6.404 -2.183 5.324 1.00 0.00 C ATOM 328 CG GLN A 24 -7.418 -3.227 4.884 1.00 0.00 C ATOM 329 CD GLN A 24 -8.024 -2.918 3.529 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.205 -2.584 3.426 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.217 -3.030 2.481 1.00 0.00 N ATOM 0 H GLN A 24 -7.939 -2.362 7.265 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.460 -3.370 6.844 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.853 -1.194 5.237 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.552 -2.207 4.645 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.936 -4.204 4.848 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.213 -3.292 5.627 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.245 -3.310 2.613 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.569 -2.836 1.543 1.00 0.00 H new ATOM 340 N VAL A 25 -5.222 -0.068 7.032 1.00 0.00 N ATOM 341 CA VAL A 25 -4.299 1.022 7.322 1.00 0.00 C ATOM 342 C VAL A 25 -3.624 0.825 8.676 1.00 0.00 C ATOM 343 O VAL A 25 -2.443 1.131 8.844 1.00 0.00 O ATOM 344 CB VAL A 25 -5.017 2.384 7.313 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.050 3.501 7.677 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.655 2.641 5.956 1.00 0.00 C ATOM 0 H VAL A 25 -6.167 0.232 6.794 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.543 1.013 6.537 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.808 2.363 8.063 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.576 4.456 7.665 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.645 3.322 8.673 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.235 3.527 6.954 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.158 3.608 5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.884 2.643 5.186 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.381 1.857 5.741 1.00 0.00 H new ATOM 356 N LYS A 26 -4.381 0.311 9.639 1.00 0.00 N ATOM 357 CA LYS A 26 -3.858 0.070 10.977 1.00 0.00 C ATOM 358 C LYS A 26 -2.748 -0.977 10.949 1.00 0.00 C ATOM 359 O LYS A 26 -1.736 -0.839 11.634 1.00 0.00 O ATOM 360 CB LYS A 26 -4.980 -0.387 11.912 1.00 0.00 C ATOM 361 CG LYS A 26 -4.591 -0.375 13.381 1.00 0.00 C ATOM 362 CD LYS A 26 -5.409 -1.376 14.182 1.00 0.00 C ATOM 363 CE LYS A 26 -4.777 -1.651 15.538 1.00 0.00 C ATOM 364 NZ LYS A 26 -3.690 -2.664 15.447 1.00 0.00 N ATOM 0 H LYS A 26 -5.360 0.053 9.517 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.441 1.006 11.349 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.846 0.259 11.769 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.285 -1.396 11.634 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.531 -0.608 13.480 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.737 0.625 13.789 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.420 -0.993 14.321 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.495 -2.308 13.623 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.376 -0.724 15.947 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.542 -2.000 16.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.285 -2.824 16.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.077 -3.557 15.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.948 -2.320 14.805 1.00 0.00 H new ATOM 378 N ILE A 27 -2.948 -2.020 10.151 1.00 0.00 N ATOM 379 CA ILE A 27 -1.963 -3.088 10.031 1.00 0.00 C ATOM 380 C ILE A 27 -0.703 -2.597 9.325 1.00 0.00 C ATOM 381 O ILE A 27 0.407 -3.024 9.645 1.00 0.00 O ATOM 382 CB ILE A 27 -2.531 -4.295 9.261 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.739 -4.877 9.999 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.458 -5.356 9.070 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.542 -5.854 9.169 1.00 0.00 C ATOM 0 H ILE A 27 -3.782 -2.148 9.578 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.711 -3.400 11.045 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.858 -3.957 8.278 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.395 -5.379 10.903 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.389 -4.061 10.315 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.876 -6.202 8.524 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.626 -4.935 8.505 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.102 -5.693 10.044 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.382 -6.226 9.756 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.917 -5.352 8.277 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.907 -6.690 8.875 1.00 0.00 H new ATOM 397 N LEU A 28 -0.882 -1.697 8.365 1.00 0.00 N ATOM 398 CA LEU A 28 0.242 -1.145 7.615 1.00 0.00 C ATOM 399 C LEU A 28 1.020 -0.142 8.460 1.00 0.00 C ATOM 400 O LEU A 28 2.251 -0.146 8.467 1.00 0.00 O ATOM 401 CB LEU A 28 -0.257 -0.473 6.334 1.00 0.00 C ATOM 402 CG LEU A 28 -1.036 -1.366 5.367 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.637 -0.536 4.244 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.138 -2.457 4.806 1.00 0.00 C ATOM 0 H LEU A 28 -1.794 -1.334 8.087 1.00 0.00 H new ATOM 0 HA LEU A 28 0.910 -1.965 7.352 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.892 0.368 6.612 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.603 -0.062 5.805 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.849 -1.842 5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.188 -1.187 3.565 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.315 0.207 4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.840 -0.032 3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.710 -3.082 4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.697 -2.003 4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.244 -3.070 5.623 1.00 0.00 H new ATOM 416 N GLU A 29 0.294 0.714 9.171 1.00 0.00 N ATOM 417 CA GLU A 29 0.918 1.721 10.021 1.00 0.00 C ATOM 418 C GLU A 29 1.842 1.072 11.047 1.00 0.00 C ATOM 419 O GLU A 29 2.972 1.516 11.249 1.00 0.00 O ATOM 420 CB GLU A 29 -0.152 2.552 10.735 1.00 0.00 C ATOM 421 CG GLU A 29 -0.581 3.786 9.960 1.00 0.00 C ATOM 422 CD GLU A 29 -1.688 4.554 10.654 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.734 3.944 10.961 1.00 0.00 O ATOM 424 OE2 GLU A 29 -1.508 5.767 10.891 1.00 0.00 O ATOM 0 H GLU A 29 -0.726 0.731 9.176 1.00 0.00 H new ATOM 0 HA GLU A 29 1.514 2.377 9.386 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.025 1.926 10.917 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.228 2.859 11.709 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.279 4.441 9.822 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.918 3.488 8.967 1.00 0.00 H new ATOM 431 N ASP A 30 1.353 0.019 11.692 1.00 0.00 N ATOM 432 CA ASP A 30 2.133 -0.692 12.697 1.00 0.00 C ATOM 433 C ASP A 30 3.444 -1.203 12.106 1.00 0.00 C ATOM 434 O ASP A 30 4.489 -1.157 12.755 1.00 0.00 O ATOM 435 CB ASP A 30 1.327 -1.861 13.267 1.00 0.00 C ATOM 436 CG ASP A 30 1.850 -2.324 14.613 1.00 0.00 C ATOM 437 OD1 ASP A 30 2.404 -1.485 15.355 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.709 -3.525 14.923 1.00 0.00 O ATOM 0 H ASP A 30 0.419 -0.361 11.536 1.00 0.00 H new ATOM 0 HA ASP A 30 2.365 0.006 13.502 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.283 -1.563 13.369 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.354 -2.694 12.564 1.00 0.00 H new ATOM 443 N SER A 31 3.380 -1.690 10.871 1.00 0.00 N ATOM 444 CA SER A 31 4.559 -2.214 10.195 1.00 0.00 C ATOM 445 C SER A 31 5.506 -1.085 9.798 1.00 0.00 C ATOM 446 O SER A 31 6.654 -1.038 10.240 1.00 0.00 O ATOM 447 CB SER A 31 4.151 -3.010 8.954 1.00 0.00 C ATOM 448 OG SER A 31 5.116 -3.998 8.640 1.00 0.00 O ATOM 0 H SER A 31 2.523 -1.732 10.319 1.00 0.00 H new ATOM 0 HA SER A 31 5.079 -2.875 10.888 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.184 -3.483 9.124 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.031 -2.333 8.108 1.00 0.00 H new ATOM 0 HG SER A 31 5.784 -3.621 8.031 1.00 0.00 H new ATOM 454 N PHE A 32 5.014 -0.176 8.963 1.00 0.00 N ATOM 455 CA PHE A 32 5.816 0.954 8.506 1.00 0.00 C ATOM 456 C PHE A 32 6.505 1.643 9.680 1.00 0.00 C ATOM 457 O PHE A 32 7.734 1.717 9.736 1.00 0.00 O ATOM 458 CB PHE A 32 4.938 1.958 7.756 1.00 0.00 C ATOM 459 CG PHE A 32 5.716 3.067 7.106 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.423 2.842 5.936 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.741 4.334 7.667 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.139 3.860 5.335 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.455 5.356 7.070 1.00 0.00 C ATOM 464 CZ PHE A 32 7.156 5.117 5.904 1.00 0.00 C ATOM 0 H PHE A 32 4.065 -0.199 8.589 1.00 0.00 H new ATOM 0 HA PHE A 32 6.582 0.574 7.830 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.367 1.430 6.993 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.218 2.389 8.451 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.415 1.859 5.488 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.197 4.525 8.580 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.684 3.672 4.422 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.465 6.340 7.515 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.717 5.914 5.438 1.00 0.00 H new ATOM 474 N LEU A 33 5.706 2.142 10.617 1.00 0.00 N ATOM 475 CA LEU A 33 6.239 2.826 11.791 1.00 0.00 C ATOM 476 C LEU A 33 7.521 2.157 12.274 1.00 0.00 C ATOM 477 O LEU A 33 8.482 2.829 12.652 1.00 0.00 O ATOM 478 CB LEU A 33 5.200 2.837 12.913 1.00 0.00 C ATOM 479 CG LEU A 33 4.083 3.872 12.785 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.841 3.414 13.535 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.550 5.226 13.298 1.00 0.00 C ATOM 0 H LEU A 33 4.688 2.086 10.587 1.00 0.00 H new ATOM 0 HA LEU A 33 6.471 3.853 11.510 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.746 1.848 12.970 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.717 3.005 13.858 1.00 0.00 H new ATOM 0 HG LEU A 33 3.827 3.974 11.730 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.057 4.164 13.432 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.494 2.467 13.121 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.081 3.282 14.590 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.742 5.951 13.199 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.834 5.140 14.347 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.409 5.559 12.716 1.00 0.00 H new ATOM 493 N LYS A 34 7.531 0.828 12.260 1.00 0.00 N ATOM 494 CA LYS A 34 8.697 0.067 12.696 1.00 0.00 C ATOM 495 C LYS A 34 9.836 0.195 11.689 1.00 0.00 C ATOM 496 O LYS A 34 10.949 0.585 12.044 1.00 0.00 O ATOM 497 CB LYS A 34 8.329 -1.407 12.880 1.00 0.00 C ATOM 498 CG LYS A 34 7.579 -1.690 14.170 1.00 0.00 C ATOM 499 CD LYS A 34 7.276 -3.171 14.325 1.00 0.00 C ATOM 500 CE LYS A 34 5.963 -3.546 13.654 1.00 0.00 C ATOM 501 NZ LYS A 34 4.804 -3.384 14.575 1.00 0.00 N ATOM 0 H LYS A 34 6.745 0.256 11.952 1.00 0.00 H new ATOM 0 HA LYS A 34 9.031 0.474 13.650 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.718 -1.728 12.036 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.240 -2.005 12.860 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.171 -1.348 15.019 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.648 -1.124 14.182 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.087 -3.756 13.892 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.230 -3.425 15.384 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.815 -2.924 12.771 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.013 -4.579 13.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.032 -4.012 14.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.093 -3.629 15.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.477 -2.397 14.551 1.00 0.00 H new ATOM 515 N SER A 35 9.552 -0.133 10.433 1.00 0.00 N ATOM 516 CA SER A 35 10.553 -0.057 9.377 1.00 0.00 C ATOM 517 C SER A 35 9.928 0.417 8.067 1.00 0.00 C ATOM 518 O SER A 35 9.213 -0.333 7.402 1.00 0.00 O ATOM 519 CB SER A 35 11.217 -1.421 9.174 1.00 0.00 C ATOM 520 OG SER A 35 12.362 -1.311 8.348 1.00 0.00 O ATOM 0 H SER A 35 8.635 -0.454 10.122 1.00 0.00 H new ATOM 0 HA SER A 35 11.310 0.666 9.681 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.500 -1.839 10.140 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.505 -2.113 8.724 1.00 0.00 H new ATOM 0 HG SER A 35 12.152 -1.648 7.452 1.00 0.00 H new ATOM 526 N SER A 36 10.202 1.665 7.707 1.00 0.00 N ATOM 527 CA SER A 36 9.663 2.241 6.480 1.00 0.00 C ATOM 528 C SER A 36 9.678 1.219 5.347 1.00 0.00 C ATOM 529 O SER A 36 8.688 1.050 4.635 1.00 0.00 O ATOM 530 CB SER A 36 10.469 3.479 6.076 1.00 0.00 C ATOM 531 OG SER A 36 11.859 3.206 6.081 1.00 0.00 O ATOM 0 H SER A 36 10.793 2.297 8.246 1.00 0.00 H new ATOM 0 HA SER A 36 8.630 2.533 6.668 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.163 3.808 5.083 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.253 4.297 6.763 1.00 0.00 H new ATOM 0 HG SER A 36 12.116 2.799 5.227 1.00 0.00 H new ATOM 537 N PHE A 37 10.808 0.540 5.186 1.00 0.00 N ATOM 538 CA PHE A 37 10.954 -0.465 4.140 1.00 0.00 C ATOM 539 C PHE A 37 10.758 -1.869 4.704 1.00 0.00 C ATOM 540 O PHE A 37 11.644 -2.440 5.340 1.00 0.00 O ATOM 541 CB PHE A 37 12.334 -0.356 3.486 1.00 0.00 C ATOM 542 CG PHE A 37 12.762 1.061 3.226 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.039 1.869 2.363 1.00 0.00 C ATOM 544 CD2 PHE A 37 13.888 1.582 3.842 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.431 3.172 2.122 1.00 0.00 C ATOM 546 CE2 PHE A 37 14.282 2.885 3.605 1.00 0.00 C ATOM 547 CZ PHE A 37 13.555 3.681 2.742 1.00 0.00 C ATOM 0 H PHE A 37 11.637 0.667 5.767 1.00 0.00 H new ATOM 0 HA PHE A 37 10.187 -0.283 3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.071 -0.838 4.128 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.325 -0.904 2.544 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.160 1.476 1.874 1.00 0.00 H new ATOM 0 HD2 PHE A 37 14.464 0.963 4.514 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.858 3.792 1.449 1.00 0.00 H new ATOM 0 HE2 PHE A 37 15.159 3.281 4.095 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.864 4.698 2.553 1.00 0.00 H new ATOM 557 N PRO A 38 9.566 -2.439 4.467 1.00 0.00 N ATOM 558 CA PRO A 38 9.224 -3.783 4.941 1.00 0.00 C ATOM 559 C PRO A 38 10.002 -4.873 4.211 1.00 0.00 C ATOM 560 O PRO A 38 10.440 -4.683 3.075 1.00 0.00 O ATOM 561 CB PRO A 38 7.728 -3.897 4.637 1.00 0.00 C ATOM 562 CG PRO A 38 7.500 -2.952 3.508 1.00 0.00 C ATOM 563 CD PRO A 38 8.464 -1.818 3.716 1.00 0.00 C ATOM 0 HA PRO A 38 9.470 -3.918 5.994 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.456 -4.916 4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.126 -3.630 5.505 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.673 -3.441 2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.471 -2.593 3.501 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.807 -1.404 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.008 -1.001 4.274 1.00 0.00 H new ATOM 571 N THR A 39 10.171 -6.017 4.869 1.00 0.00 N ATOM 572 CA THR A 39 10.896 -7.135 4.282 1.00 0.00 C ATOM 573 C THR A 39 9.936 -8.187 3.736 1.00 0.00 C ATOM 574 O THR A 39 8.781 -8.261 4.154 1.00 0.00 O ATOM 575 CB THR A 39 11.835 -7.797 5.309 1.00 0.00 C ATOM 576 OG1 THR A 39 12.736 -8.689 4.643 1.00 0.00 O ATOM 577 CG2 THR A 39 11.039 -8.560 6.356 1.00 0.00 C ATOM 0 H THR A 39 9.815 -6.192 5.809 1.00 0.00 H new ATOM 0 HA THR A 39 11.492 -6.731 3.464 1.00 0.00 H new ATOM 0 HB THR A 39 12.403 -7.013 5.809 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.331 -9.105 5.301 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.723 -9.019 7.070 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.375 -7.873 6.880 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.448 -9.336 5.870 1.00 0.00 H new ATOM 585 N GLN A 40 10.423 -8.997 2.801 1.00 0.00 N ATOM 586 CA GLN A 40 9.607 -10.044 2.199 1.00 0.00 C ATOM 587 C GLN A 40 8.647 -10.642 3.222 1.00 0.00 C ATOM 588 O GLN A 40 7.435 -10.677 3.005 1.00 0.00 O ATOM 589 CB GLN A 40 10.497 -11.141 1.614 1.00 0.00 C ATOM 590 CG GLN A 40 11.508 -10.630 0.599 1.00 0.00 C ATOM 591 CD GLN A 40 10.908 -9.624 -0.362 1.00 0.00 C ATOM 592 OE1 GLN A 40 11.356 -8.479 -0.441 1.00 0.00 O ATOM 593 NE2 GLN A 40 9.888 -10.045 -1.102 1.00 0.00 N ATOM 0 H GLN A 40 11.377 -8.948 2.445 1.00 0.00 H new ATOM 0 HA GLN A 40 9.021 -9.596 1.397 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.029 -11.637 2.426 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.867 -11.893 1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.345 -10.171 1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.909 -11.472 0.035 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.548 -11.002 -1.005 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.445 -9.411 -1.767 1.00 0.00 H new ATOM 602 N ALA A 41 9.197 -11.113 4.336 1.00 0.00 N ATOM 603 CA ALA A 41 8.390 -11.709 5.393 1.00 0.00 C ATOM 604 C ALA A 41 7.302 -10.747 5.863 1.00 0.00 C ATOM 605 O ALA A 41 6.144 -11.135 6.020 1.00 0.00 O ATOM 606 CB ALA A 41 9.272 -12.121 6.564 1.00 0.00 C ATOM 0 H ALA A 41 10.198 -11.093 4.530 1.00 0.00 H new ATOM 0 HA ALA A 41 7.905 -12.597 4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.655 -12.565 7.346 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.009 -12.850 6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.784 -11.244 6.960 1.00 0.00 H new ATOM 612 N GLU A 42 7.682 -9.493 6.083 1.00 0.00 N ATOM 613 CA GLU A 42 6.739 -8.478 6.534 1.00 0.00 C ATOM 614 C GLU A 42 5.619 -8.284 5.515 1.00 0.00 C ATOM 615 O GLU A 42 4.461 -8.607 5.779 1.00 0.00 O ATOM 616 CB GLU A 42 7.460 -7.150 6.776 1.00 0.00 C ATOM 617 CG GLU A 42 6.621 -6.129 7.527 1.00 0.00 C ATOM 618 CD GLU A 42 5.887 -6.733 8.708 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.865 -7.413 8.488 1.00 0.00 O ATOM 620 OE2 GLU A 42 6.337 -6.525 9.855 1.00 0.00 O ATOM 0 H GLU A 42 8.636 -9.156 5.956 1.00 0.00 H new ATOM 0 HA GLU A 42 6.299 -8.819 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.374 -7.340 7.338 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.758 -6.728 5.816 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.265 -5.323 7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.898 -5.685 6.843 1.00 0.00 H new ATOM 627 N LEU A 43 5.975 -7.752 4.351 1.00 0.00 N ATOM 628 CA LEU A 43 5.001 -7.512 3.291 1.00 0.00 C ATOM 629 C LEU A 43 4.056 -8.699 3.142 1.00 0.00 C ATOM 630 O LEU A 43 2.839 -8.556 3.270 1.00 0.00 O ATOM 631 CB LEU A 43 5.716 -7.248 1.965 1.00 0.00 C ATOM 632 CG LEU A 43 6.080 -5.790 1.677 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.062 -5.702 0.519 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.828 -4.978 1.380 1.00 0.00 C ATOM 0 H LEU A 43 6.929 -7.479 4.117 1.00 0.00 H new ATOM 0 HA LEU A 43 4.414 -6.634 3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.630 -7.841 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.083 -7.610 1.155 1.00 0.00 H new ATOM 0 HG LEU A 43 6.559 -5.373 2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.309 -4.657 0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.971 -6.249 0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.612 -6.136 -0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.105 -3.943 1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.322 -5.395 0.510 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.159 -5.013 2.240 1.00 0.00 H new ATOM 646 N ASP A 44 4.621 -9.870 2.876 1.00 0.00 N ATOM 647 CA ASP A 44 3.828 -11.083 2.714 1.00 0.00 C ATOM 648 C ASP A 44 2.720 -11.153 3.759 1.00 0.00 C ATOM 649 O ASP A 44 1.632 -11.663 3.492 1.00 0.00 O ATOM 650 CB ASP A 44 4.722 -12.321 2.817 1.00 0.00 C ATOM 651 CG ASP A 44 3.934 -13.613 2.727 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.897 -13.724 3.411 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.357 -14.514 1.972 1.00 0.00 O ATOM 0 H ASP A 44 5.626 -10.006 2.768 1.00 0.00 H new ATOM 0 HA ASP A 44 3.369 -11.057 1.726 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.465 -12.296 2.020 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.266 -12.295 3.761 1.00 0.00 H new ATOM 658 N ARG A 45 3.005 -10.635 4.951 1.00 0.00 N ATOM 659 CA ARG A 45 2.033 -10.640 6.037 1.00 0.00 C ATOM 660 C ARG A 45 1.072 -9.461 5.911 1.00 0.00 C ATOM 661 O ARG A 45 -0.110 -9.572 6.239 1.00 0.00 O ATOM 662 CB ARG A 45 2.747 -10.589 7.388 1.00 0.00 C ATOM 663 CG ARG A 45 1.849 -10.933 8.566 1.00 0.00 C ATOM 664 CD ARG A 45 1.177 -9.694 9.134 1.00 0.00 C ATOM 665 NE ARG A 45 2.115 -8.848 9.865 1.00 0.00 N ATOM 666 CZ ARG A 45 1.743 -7.935 10.755 1.00 0.00 C ATOM 667 NH1 ARG A 45 0.458 -7.751 11.025 1.00 0.00 N ATOM 668 NH2 ARG A 45 2.658 -7.204 11.379 1.00 0.00 N ATOM 0 H ARG A 45 3.900 -10.207 5.188 1.00 0.00 H new ATOM 0 HA ARG A 45 1.458 -11.564 5.973 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.589 -11.280 7.370 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.158 -9.590 7.535 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.089 -11.647 8.249 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.438 -11.418 9.344 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.729 -9.121 8.322 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.366 -9.994 9.798 1.00 0.00 H new ATOM 0 HE ARG A 45 3.112 -8.964 9.682 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.249 -8.312 10.549 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.176 -7.049 11.709 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.648 -7.343 11.175 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.372 -6.503 12.062 1.00 0.00 H new ATOM 682 N LEU A 46 1.587 -8.332 5.439 1.00 0.00 N ATOM 683 CA LEU A 46 0.776 -7.131 5.271 1.00 0.00 C ATOM 684 C LEU A 46 -0.263 -7.325 4.172 1.00 0.00 C ATOM 685 O LEU A 46 -1.430 -6.971 4.339 1.00 0.00 O ATOM 686 CB LEU A 46 1.667 -5.931 4.941 1.00 0.00 C ATOM 687 CG LEU A 46 2.869 -5.715 5.862 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.724 -4.561 5.359 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.409 -5.458 7.288 1.00 0.00 C ATOM 0 H LEU A 46 2.563 -8.222 5.165 1.00 0.00 H new ATOM 0 HA LEU A 46 0.254 -6.941 6.209 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.032 -6.045 3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.053 -5.031 4.961 1.00 0.00 H new ATOM 0 HG LEU A 46 3.476 -6.621 5.856 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.575 -4.421 6.026 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.083 -4.785 4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.127 -3.649 5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.278 -5.307 7.929 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.780 -4.568 7.313 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.839 -6.315 7.646 1.00 0.00 H new ATOM 701 N ARG A 47 0.169 -7.891 3.049 1.00 0.00 N ATOM 702 CA ARG A 47 -0.724 -8.132 1.923 1.00 0.00 C ATOM 703 C ARG A 47 -1.869 -9.056 2.327 1.00 0.00 C ATOM 704 O ARG A 47 -3.041 -8.686 2.235 1.00 0.00 O ATOM 705 CB ARG A 47 0.049 -8.744 0.753 1.00 0.00 C ATOM 706 CG ARG A 47 0.897 -7.738 -0.009 1.00 0.00 C ATOM 707 CD ARG A 47 1.709 -8.410 -1.104 1.00 0.00 C ATOM 708 NE ARG A 47 2.836 -9.165 -0.564 1.00 0.00 N ATOM 709 CZ ARG A 47 3.488 -10.101 -1.245 1.00 0.00 C ATOM 710 NH1 ARG A 47 3.126 -10.395 -2.487 1.00 0.00 N ATOM 711 NH2 ARG A 47 4.505 -10.743 -0.685 1.00 0.00 N ATOM 0 H ARG A 47 1.132 -8.191 2.896 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.143 -7.175 1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.693 -9.538 1.130 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.658 -9.207 0.064 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.253 -6.976 -0.448 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.568 -7.228 0.682 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.065 -9.079 -1.675 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.078 -7.654 -1.797 1.00 0.00 H new ATOM 0 HE ARG A 47 3.139 -8.963 0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 47 2.346 -9.902 -2.921 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.628 -11.114 -3.008 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.787 -10.518 0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.005 -11.462 -1.209 1.00 0.00 H new ATOM 725 N VAL A 48 -1.525 -10.259 2.773 1.00 0.00 N ATOM 726 CA VAL A 48 -2.523 -11.235 3.192 1.00 0.00 C ATOM 727 C VAL A 48 -3.453 -10.651 4.250 1.00 0.00 C ATOM 728 O VAL A 48 -4.675 -10.733 4.130 1.00 0.00 O ATOM 729 CB VAL A 48 -1.863 -12.510 3.752 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.806 -12.154 4.785 1.00 0.00 C ATOM 731 CG2 VAL A 48 -2.913 -13.435 4.347 1.00 0.00 C ATOM 0 H VAL A 48 -0.561 -10.582 2.854 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.102 -11.494 2.306 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.372 -13.035 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.351 -13.067 5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.039 -11.533 4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.269 -11.606 5.606 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.430 -14.330 4.738 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.434 -12.922 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.629 -13.717 3.575 1.00 0.00 H new ATOM 741 N GLU A 49 -2.866 -10.062 5.287 1.00 0.00 N ATOM 742 CA GLU A 49 -3.642 -9.464 6.365 1.00 0.00 C ATOM 743 C GLU A 49 -4.590 -8.397 5.828 1.00 0.00 C ATOM 744 O GLU A 49 -5.812 -8.533 5.913 1.00 0.00 O ATOM 745 CB GLU A 49 -2.712 -8.854 7.416 1.00 0.00 C ATOM 746 CG GLU A 49 -2.083 -9.882 8.342 1.00 0.00 C ATOM 747 CD GLU A 49 -3.099 -10.546 9.251 1.00 0.00 C ATOM 748 OE1 GLU A 49 -4.111 -9.895 9.586 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.881 -11.717 9.628 1.00 0.00 O ATOM 0 H GLU A 49 -1.855 -9.987 5.403 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.236 -10.251 6.829 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.921 -8.300 6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.274 -8.135 8.013 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.581 -10.644 7.746 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.318 -9.398 8.950 1.00 0.00 H new ATOM 756 N THR A 50 -4.018 -7.331 5.273 1.00 0.00 N ATOM 757 CA THR A 50 -4.811 -6.240 4.723 1.00 0.00 C ATOM 758 C THR A 50 -5.517 -6.664 3.441 1.00 0.00 C ATOM 759 O THR A 50 -6.318 -5.913 2.883 1.00 0.00 O ATOM 760 CB THR A 50 -3.937 -5.004 4.429 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.064 -5.274 3.327 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.115 -4.620 5.650 1.00 0.00 C ATOM 0 H THR A 50 -3.009 -7.202 5.193 1.00 0.00 H new ATOM 0 HA THR A 50 -5.556 -5.980 5.475 1.00 0.00 H new ATOM 0 HB THR A 50 -4.595 -4.172 4.177 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.211 -5.621 3.663 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.507 -3.746 5.419 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.783 -4.388 6.480 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.466 -5.451 5.928 1.00 0.00 H new ATOM 770 N LYS A 51 -5.217 -7.873 2.979 1.00 0.00 N ATOM 771 CA LYS A 51 -5.825 -8.400 1.762 1.00 0.00 C ATOM 772 C LYS A 51 -5.507 -7.510 0.564 1.00 0.00 C ATOM 773 O LYS A 51 -6.384 -7.197 -0.240 1.00 0.00 O ATOM 774 CB LYS A 51 -7.341 -8.517 1.935 1.00 0.00 C ATOM 775 CG LYS A 51 -7.756 -9.476 3.037 1.00 0.00 C ATOM 776 CD LYS A 51 -7.522 -10.924 2.633 1.00 0.00 C ATOM 777 CE LYS A 51 -8.753 -11.522 1.971 1.00 0.00 C ATOM 778 NZ LYS A 51 -9.964 -11.391 2.828 1.00 0.00 N ATOM 0 H LYS A 51 -4.556 -8.507 3.429 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.408 -9.390 1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.751 -7.530 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.781 -8.846 0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.194 -9.255 3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.810 -9.328 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.676 -10.980 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.259 -11.511 3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.929 -11.026 1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.573 -12.575 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.587 -12.210 2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.679 -11.352 3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.473 -10.519 2.579 1.00 0.00 H new ATOM 792 N LEU A 52 -4.246 -7.106 0.453 1.00 0.00 N ATOM 793 CA LEU A 52 -3.811 -6.254 -0.648 1.00 0.00 C ATOM 794 C LEU A 52 -2.646 -6.889 -1.401 1.00 0.00 C ATOM 795 O LEU A 52 -2.110 -7.915 -0.984 1.00 0.00 O ATOM 796 CB LEU A 52 -3.402 -4.877 -0.122 1.00 0.00 C ATOM 797 CG LEU A 52 -4.451 -4.137 0.709 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.826 -2.949 1.423 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.607 -3.685 -0.172 1.00 0.00 C ATOM 0 H LEU A 52 -3.508 -7.355 1.111 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.647 -6.140 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.504 -4.994 0.484 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.133 -4.250 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.840 -4.823 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.588 -2.435 2.009 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.033 -3.298 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.408 -2.261 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.344 -3.160 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.234 -3.016 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.072 -4.555 -0.636 1.00 0.00 H new ATOM 811 N SER A 53 -2.260 -6.271 -2.513 1.00 0.00 N ATOM 812 CA SER A 53 -1.161 -6.777 -3.327 1.00 0.00 C ATOM 813 C SER A 53 0.063 -5.871 -3.210 1.00 0.00 C ATOM 814 O SER A 53 -0.042 -4.720 -2.788 1.00 0.00 O ATOM 815 CB SER A 53 -1.589 -6.888 -4.790 1.00 0.00 C ATOM 816 OG SER A 53 -2.402 -8.030 -4.998 1.00 0.00 O ATOM 0 H SER A 53 -2.692 -5.419 -2.871 1.00 0.00 H new ATOM 0 HA SER A 53 -0.896 -7.768 -2.959 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.135 -5.991 -5.082 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.706 -6.945 -5.427 1.00 0.00 H new ATOM 0 HG SER A 53 -2.664 -8.078 -5.941 1.00 0.00 H new ATOM 822 N ARG A 54 1.222 -6.401 -3.587 1.00 0.00 N ATOM 823 CA ARG A 54 2.464 -5.642 -3.525 1.00 0.00 C ATOM 824 C ARG A 54 2.254 -4.212 -4.013 1.00 0.00 C ATOM 825 O ARG A 54 2.599 -3.253 -3.324 1.00 0.00 O ATOM 826 CB ARG A 54 3.546 -6.326 -4.363 1.00 0.00 C ATOM 827 CG ARG A 54 4.404 -7.301 -3.573 1.00 0.00 C ATOM 828 CD ARG A 54 5.634 -6.620 -2.994 1.00 0.00 C ATOM 829 NE ARG A 54 6.669 -6.410 -4.004 1.00 0.00 N ATOM 830 CZ ARG A 54 7.620 -5.488 -3.899 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.668 -4.698 -2.836 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.526 -5.358 -4.859 1.00 0.00 N ATOM 0 H ARG A 54 1.326 -7.353 -3.938 1.00 0.00 H new ATOM 0 HA ARG A 54 2.787 -5.607 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.072 -6.858 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.189 -5.564 -4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.814 -7.735 -2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.712 -8.122 -4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.348 -5.661 -2.563 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.037 -7.227 -2.183 1.00 0.00 H new ATOM 0 HE ARG A 54 6.661 -7.003 -4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.974 -4.797 -2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.399 -3.991 -2.758 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.493 -5.966 -5.678 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.256 -4.650 -4.779 1.00 0.00 H new ATOM 846 N ARG A 55 1.687 -4.078 -5.208 1.00 0.00 N ATOM 847 CA ARG A 55 1.431 -2.766 -5.791 1.00 0.00 C ATOM 848 C ARG A 55 0.597 -1.905 -4.846 1.00 0.00 C ATOM 849 O ARG A 55 0.985 -0.789 -4.505 1.00 0.00 O ATOM 850 CB ARG A 55 0.715 -2.912 -7.134 1.00 0.00 C ATOM 851 CG ARG A 55 1.531 -3.649 -8.183 1.00 0.00 C ATOM 852 CD ARG A 55 2.714 -2.817 -8.656 1.00 0.00 C ATOM 853 NE ARG A 55 2.306 -1.756 -9.573 1.00 0.00 N ATOM 854 CZ ARG A 55 2.103 -1.947 -10.872 1.00 0.00 C ATOM 855 NH1 ARG A 55 2.268 -3.151 -11.402 1.00 0.00 N ATOM 856 NH2 ARG A 55 1.733 -0.932 -11.643 1.00 0.00 N ATOM 0 H ARG A 55 1.396 -4.862 -5.791 1.00 0.00 H new ATOM 0 HA ARG A 55 2.390 -2.273 -5.952 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.225 -3.442 -6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.464 -1.921 -7.512 1.00 0.00 H new ATOM 0 HG2 ARG A 55 1.890 -4.592 -7.770 1.00 0.00 H new ATOM 0 HG3 ARG A 55 0.895 -3.895 -9.033 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.216 -2.378 -7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.438 -3.465 -9.150 1.00 0.00 H new ATOM 0 HE ARG A 55 2.170 -0.818 -9.196 1.00 0.00 H new ATOM 0 HH11 ARG A 55 2.551 -3.933 -10.812 1.00 0.00 H new ATOM 0 HH12 ARG A 55 2.111 -3.295 -12.400 1.00 0.00 H new ATOM 0 HH21 ARG A 55 1.604 -0.005 -11.238 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.577 -1.079 -12.640 1.00 0.00 H new ATOM 870 N GLU A 56 -0.550 -2.434 -4.430 1.00 0.00 N ATOM 871 CA GLU A 56 -1.439 -1.713 -3.528 1.00 0.00 C ATOM 872 C GLU A 56 -0.647 -1.018 -2.424 1.00 0.00 C ATOM 873 O GLU A 56 -0.700 0.205 -2.284 1.00 0.00 O ATOM 874 CB GLU A 56 -2.461 -2.670 -2.911 1.00 0.00 C ATOM 875 CG GLU A 56 -3.308 -3.401 -3.939 1.00 0.00 C ATOM 876 CD GLU A 56 -3.850 -2.478 -5.013 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.237 -1.338 -4.676 1.00 0.00 O ATOM 878 OE2 GLU A 56 -3.886 -2.894 -6.189 1.00 0.00 O ATOM 0 H GLU A 56 -0.884 -3.358 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.965 -0.954 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.936 -3.403 -2.298 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.117 -2.108 -2.246 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.710 -4.184 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.140 -3.893 -3.435 1.00 0.00 H new ATOM 885 N ILE A 57 0.087 -1.804 -1.644 1.00 0.00 N ATOM 886 CA ILE A 57 0.890 -1.264 -0.554 1.00 0.00 C ATOM 887 C ILE A 57 1.969 -0.323 -1.080 1.00 0.00 C ATOM 888 O ILE A 57 2.207 0.742 -0.512 1.00 0.00 O ATOM 889 CB ILE A 57 1.558 -2.386 0.262 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.497 -3.313 0.860 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.432 -1.797 1.358 1.00 0.00 C ATOM 892 CD1 ILE A 57 1.047 -4.642 1.328 1.00 0.00 C ATOM 0 H ILE A 57 0.142 -2.817 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 57 0.211 -0.709 0.093 1.00 0.00 H new ATOM 0 HB ILE A 57 2.191 -2.971 -0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.020 -2.810 1.701 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.278 -3.492 0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.897 -2.603 1.925 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.207 -1.175 0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.820 -1.190 2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.238 -5.246 1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.498 -5.166 0.486 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.801 -4.473 2.097 1.00 0.00 H new ATOM 904 N ASP A 58 2.615 -0.723 -2.170 1.00 0.00 N ATOM 905 CA ASP A 58 3.667 0.086 -2.774 1.00 0.00 C ATOM 906 C ASP A 58 3.337 1.571 -2.671 1.00 0.00 C ATOM 907 O ASP A 58 4.137 2.362 -2.172 1.00 0.00 O ATOM 908 CB ASP A 58 3.861 -0.306 -4.240 1.00 0.00 C ATOM 909 CG ASP A 58 5.161 0.222 -4.812 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.101 0.466 -4.025 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.243 0.390 -6.047 1.00 0.00 O ATOM 0 H ASP A 58 2.429 -1.602 -2.653 1.00 0.00 H new ATOM 0 HA ASP A 58 4.593 -0.100 -2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.843 -1.392 -4.328 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.027 0.075 -4.829 1.00 0.00 H new ATOM 916 N SER A 59 2.153 1.944 -3.147 1.00 0.00 N ATOM 917 CA SER A 59 1.719 3.335 -3.111 1.00 0.00 C ATOM 918 C SER A 59 1.600 3.833 -1.675 1.00 0.00 C ATOM 919 O SER A 59 2.168 4.862 -1.314 1.00 0.00 O ATOM 920 CB SER A 59 0.377 3.490 -3.830 1.00 0.00 C ATOM 921 OG SER A 59 -0.636 2.738 -3.185 1.00 0.00 O ATOM 0 H SER A 59 1.478 1.302 -3.562 1.00 0.00 H new ATOM 0 HA SER A 59 2.470 3.937 -3.622 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.093 4.542 -3.855 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.475 3.162 -4.865 1.00 0.00 H new ATOM 0 HG SER A 59 -0.328 1.817 -3.057 1.00 0.00 H new ATOM 927 N TRP A 60 0.859 3.091 -0.859 1.00 0.00 N ATOM 928 CA TRP A 60 0.664 3.457 0.540 1.00 0.00 C ATOM 929 C TRP A 60 1.990 3.831 1.192 1.00 0.00 C ATOM 930 O TRP A 60 2.151 4.943 1.697 1.00 0.00 O ATOM 931 CB TRP A 60 0.014 2.302 1.303 1.00 0.00 C ATOM 932 CG TRP A 60 -0.535 2.707 2.637 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.834 3.010 2.932 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.199 2.854 3.858 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.951 3.337 4.261 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.718 3.249 4.852 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.543 2.688 4.209 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.333 3.480 6.169 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.922 2.920 5.518 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.988 3.311 6.485 1.00 0.00 C ATOM 0 H TRP A 60 0.384 2.234 -1.141 1.00 0.00 H new ATOM 0 HA TRP A 60 0.005 4.324 0.577 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.791 1.884 0.698 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.750 1.510 1.446 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.649 2.995 2.224 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.816 3.602 4.732 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.271 2.384 3.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.052 3.782 6.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.957 2.797 5.800 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.316 3.483 7.500 1.00 0.00 H new ATOM 951 N PHE A 61 2.936 2.898 1.180 1.00 0.00 N ATOM 952 CA PHE A 61 4.248 3.133 1.773 1.00 0.00 C ATOM 953 C PHE A 61 4.975 4.265 1.054 1.00 0.00 C ATOM 954 O PHE A 61 5.486 5.189 1.685 1.00 0.00 O ATOM 955 CB PHE A 61 5.089 1.855 1.722 1.00 0.00 C ATOM 956 CG PHE A 61 4.786 0.892 2.834 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.496 0.429 3.033 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.791 0.450 3.678 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.213 -0.458 4.054 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.513 -0.437 4.701 1.00 0.00 C ATOM 961 CZ PHE A 61 4.222 -0.891 4.890 1.00 0.00 C ATOM 0 H PHE A 61 2.819 1.973 0.767 1.00 0.00 H new ATOM 0 HA PHE A 61 4.103 3.423 2.814 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.922 1.358 0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.145 2.123 1.762 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.702 0.765 2.383 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.802 0.802 3.535 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.203 -0.812 4.198 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.305 -0.775 5.353 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.003 -1.583 5.690 1.00 0.00 H new ATOM 971 N SER A 62 5.019 4.184 -0.271 1.00 0.00 N ATOM 972 CA SER A 62 5.687 5.199 -1.079 1.00 0.00 C ATOM 973 C SER A 62 5.327 6.600 -0.595 1.00 0.00 C ATOM 974 O SER A 62 6.205 7.412 -0.305 1.00 0.00 O ATOM 975 CB SER A 62 5.306 5.041 -2.551 1.00 0.00 C ATOM 976 OG SER A 62 5.925 6.038 -3.346 1.00 0.00 O ATOM 0 H SER A 62 4.600 3.426 -0.809 1.00 0.00 H new ATOM 0 HA SER A 62 6.763 5.063 -0.974 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.604 4.053 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.223 5.105 -2.659 1.00 0.00 H new ATOM 0 HG SER A 62 5.668 5.915 -4.284 1.00 0.00 H new ATOM 982 N GLU A 63 4.029 6.877 -0.512 1.00 0.00 N ATOM 983 CA GLU A 63 3.553 8.179 -0.066 1.00 0.00 C ATOM 984 C GLU A 63 3.826 8.379 1.423 1.00 0.00 C ATOM 985 O GLU A 63 4.402 9.386 1.831 1.00 0.00 O ATOM 986 CB GLU A 63 2.056 8.324 -0.345 1.00 0.00 C ATOM 987 CG GLU A 63 1.743 8.867 -1.728 1.00 0.00 C ATOM 988 CD GLU A 63 0.380 9.528 -1.802 1.00 0.00 C ATOM 989 OE1 GLU A 63 -0.621 8.802 -1.975 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.316 10.769 -1.686 1.00 0.00 O ATOM 0 H GLU A 63 3.289 6.216 -0.748 1.00 0.00 H new ATOM 0 HA GLU A 63 4.094 8.944 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.578 7.351 -0.229 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.618 8.985 0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.508 9.589 -2.012 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.788 8.053 -2.452 1.00 0.00 H new ATOM 997 N ARG A 64 3.407 7.409 2.230 1.00 0.00 N ATOM 998 CA ARG A 64 3.604 7.477 3.672 1.00 0.00 C ATOM 999 C ARG A 64 4.980 8.044 4.007 1.00 0.00 C ATOM 1000 O ARG A 64 5.115 8.888 4.893 1.00 0.00 O ATOM 1001 CB ARG A 64 3.448 6.088 4.296 1.00 0.00 C ATOM 1002 CG ARG A 64 3.034 6.119 5.758 1.00 0.00 C ATOM 1003 CD ARG A 64 1.637 6.696 5.929 1.00 0.00 C ATOM 1004 NE ARG A 64 1.171 6.601 7.309 1.00 0.00 N ATOM 1005 CZ ARG A 64 -0.009 7.052 7.719 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -0.839 7.627 6.859 1.00 0.00 N ATOM 1007 NH2 ARG A 64 -0.362 6.929 8.993 1.00 0.00 N ATOM 0 H ARG A 64 2.929 6.567 1.909 1.00 0.00 H new ATOM 0 HA ARG A 64 2.845 8.142 4.086 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.706 5.526 3.729 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.392 5.551 4.206 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.065 5.109 6.167 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.747 6.715 6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.636 7.740 5.617 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.944 6.167 5.275 1.00 0.00 H new ATOM 0 HE ARG A 64 1.785 6.164 7.996 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.572 7.724 5.879 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.745 7.972 7.177 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.273 6.488 9.658 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.268 7.276 9.307 1.00 0.00 H new ATOM 1021 N ARG A 65 5.998 7.576 3.292 1.00 0.00 N ATOM 1022 CA ARG A 65 7.364 8.035 3.515 1.00 0.00 C ATOM 1023 C ARG A 65 7.430 9.560 3.517 1.00 0.00 C ATOM 1024 O ARG A 65 8.061 10.163 4.385 1.00 0.00 O ATOM 1025 CB ARG A 65 8.295 7.475 2.439 1.00 0.00 C ATOM 1026 CG ARG A 65 8.648 6.011 2.642 1.00 0.00 C ATOM 1027 CD ARG A 65 9.974 5.661 1.982 1.00 0.00 C ATOM 1028 NE ARG A 65 11.100 6.323 2.635 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.281 6.506 2.053 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.488 6.079 0.816 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.258 7.118 2.711 1.00 0.00 N ATOM 0 H ARG A 65 5.903 6.879 2.553 1.00 0.00 H new ATOM 0 HA ARG A 65 7.689 7.672 4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.823 7.594 1.464 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.213 8.063 2.423 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.702 5.793 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.858 5.384 2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.121 4.581 2.012 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.943 5.949 0.931 1.00 0.00 H new ATOM 0 HE ARG A 65 10.974 6.663 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.740 5.608 0.307 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.395 6.221 0.373 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.103 7.448 3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.164 7.258 2.264 1.00 0.00 H new