USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 343 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 26 THR OG1 : rot 130:sc= -0.864 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.284 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -8.91! C(o=-8.9!,f=-14!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.880 -1.141 -13.622 1.00 0.00 N ATOM 346 CA THR A 26 2.269 0.136 -14.197 1.00 0.00 C ATOM 347 C THR A 26 3.468 0.716 -13.445 1.00 0.00 C ATOM 348 O THR A 26 4.294 1.415 -14.031 1.00 0.00 O ATOM 349 CB THR A 26 1.044 1.053 -14.185 1.00 0.00 C ATOM 350 OG1 THR A 26 0.954 1.495 -12.833 1.00 0.00 O ATOM 351 CG2 THR A 26 -0.262 0.288 -14.414 1.00 0.00 C ATOM 0 HA THR A 26 2.597 0.021 -15.230 1.00 0.00 H new ATOM 0 HB THR A 26 1.156 1.819 -14.953 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.867 2.471 -12.813 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.100 0.985 -14.396 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.226 -0.211 -15.382 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.391 -0.455 -13.627 1.00 0.00 H new ATOM 359 N LEU A 27 3.527 0.404 -12.158 1.00 0.00 N ATOM 360 CA LEU A 27 4.612 0.886 -11.320 1.00 0.00 C ATOM 361 C LEU A 27 5.552 -0.276 -10.993 1.00 0.00 C ATOM 362 O LEU A 27 5.102 -1.351 -10.598 1.00 0.00 O ATOM 363 CB LEU A 27 4.059 1.597 -10.084 1.00 0.00 C ATOM 364 CG LEU A 27 2.745 2.355 -10.278 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.037 2.577 -8.940 1.00 0.00 C ATOM 366 CD2 LEU A 27 2.975 3.669 -11.029 1.00 0.00 C ATOM 0 H LEU A 27 2.841 -0.177 -11.676 1.00 0.00 H new ATOM 0 HA LEU A 27 5.201 1.633 -11.851 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.915 0.856 -9.297 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.812 2.300 -9.727 1.00 0.00 H new ATOM 0 HG LEU A 27 2.086 1.743 -10.894 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.106 3.118 -9.107 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.819 1.613 -8.479 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.681 3.158 -8.280 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.025 4.188 -11.154 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.660 4.298 -10.461 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.404 3.458 -12.008 1.00 0.00 H new ATOM 378 N SER A 28 6.840 -0.021 -11.168 1.00 0.00 N ATOM 379 CA SER A 28 7.847 -1.033 -10.896 1.00 0.00 C ATOM 380 C SER A 28 8.071 -1.155 -9.388 1.00 0.00 C ATOM 381 O SER A 28 7.658 -0.286 -8.622 1.00 0.00 O ATOM 382 CB SER A 28 9.163 -0.704 -11.603 1.00 0.00 C ATOM 383 OG SER A 28 9.177 -1.171 -12.950 1.00 0.00 O ATOM 0 H SER A 28 7.210 0.872 -11.495 1.00 0.00 H new ATOM 0 HA SER A 28 7.487 -1.987 -11.282 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.321 0.374 -11.592 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.991 -1.153 -11.055 1.00 0.00 H new ATOM 0 HG SER A 28 10.033 -0.940 -13.367 1.00 0.00 H new ATOM 389 N ARG A 29 8.726 -2.242 -9.005 1.00 0.00 N ATOM 390 CA ARG A 29 9.010 -2.489 -7.602 1.00 0.00 C ATOM 391 C ARG A 29 9.401 -1.186 -6.902 1.00 0.00 C ATOM 392 O ARG A 29 8.770 -0.791 -5.922 1.00 0.00 O ATOM 393 CB ARG A 29 10.142 -3.506 -7.440 1.00 0.00 C ATOM 394 CG ARG A 29 11.250 -3.261 -8.466 1.00 0.00 C ATOM 395 CD ARG A 29 12.525 -2.759 -7.785 1.00 0.00 C ATOM 396 NE ARG A 29 13.563 -2.476 -8.801 1.00 0.00 N ATOM 397 CZ ARG A 29 14.821 -2.116 -8.511 1.00 0.00 C ATOM 398 NH1 ARG A 29 15.204 -1.993 -7.233 1.00 0.00 N ATOM 399 NH2 ARG A 29 15.695 -1.878 -9.498 1.00 0.00 N ATOM 0 H ARG A 29 9.068 -2.961 -9.642 1.00 0.00 H new ATOM 0 HA ARG A 29 8.106 -2.893 -7.147 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.553 -3.440 -6.433 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.748 -4.516 -7.558 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.461 -4.184 -9.006 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.914 -2.530 -9.202 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.310 -1.857 -7.212 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.889 -3.506 -7.080 1.00 0.00 H new ATOM 0 HE ARG A 29 13.305 -2.560 -9.784 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.538 -2.173 -6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.161 -1.719 -7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.403 -1.971 -10.471 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.652 -1.604 -9.277 1.00 0.00 H new ATOM 413 N GLN A 30 10.438 -0.555 -7.431 1.00 0.00 N ATOM 414 CA GLN A 30 10.921 0.695 -6.869 1.00 0.00 C ATOM 415 C GLN A 30 9.788 1.722 -6.812 1.00 0.00 C ATOM 416 O GLN A 30 9.547 2.327 -5.768 1.00 0.00 O ATOM 417 CB GLN A 30 12.109 1.233 -7.669 1.00 0.00 C ATOM 418 CG GLN A 30 12.834 2.337 -6.897 1.00 0.00 C ATOM 419 CD GLN A 30 13.958 2.947 -7.738 1.00 0.00 C ATOM 420 OE1 GLN A 30 13.835 3.143 -8.935 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.056 3.235 -7.045 1.00 0.00 N ATOM 0 H GLN A 30 10.958 -0.886 -8.244 1.00 0.00 H new ATOM 0 HA GLN A 30 11.266 0.506 -5.853 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.803 0.421 -7.887 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.762 1.622 -8.626 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.124 3.114 -6.614 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.246 1.930 -5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.092 3.045 -6.044 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.862 3.646 -7.515 1.00 0.00 H new ATOM 430 N GLU A 31 9.124 1.888 -7.946 1.00 0.00 N ATOM 431 CA GLU A 31 8.024 2.832 -8.038 1.00 0.00 C ATOM 432 C GLU A 31 6.988 2.548 -6.948 1.00 0.00 C ATOM 433 O GLU A 31 6.230 3.435 -6.560 1.00 0.00 O ATOM 434 CB GLU A 31 7.382 2.793 -9.427 1.00 0.00 C ATOM 435 CG GLU A 31 6.531 4.040 -9.672 1.00 0.00 C ATOM 436 CD GLU A 31 7.411 5.279 -9.854 1.00 0.00 C ATOM 437 OE1 GLU A 31 7.843 5.504 -11.005 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.632 5.972 -8.837 1.00 0.00 O ATOM 0 H GLU A 31 9.327 1.384 -8.809 1.00 0.00 H new ATOM 0 HA GLU A 31 8.419 3.836 -7.884 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.158 2.723 -10.189 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.762 1.901 -9.520 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.914 3.895 -10.559 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.852 4.192 -8.833 1.00 0.00 H new ATOM 445 N VAL A 32 6.990 1.307 -6.484 1.00 0.00 N ATOM 446 CA VAL A 32 6.061 0.895 -5.446 1.00 0.00 C ATOM 447 C VAL A 32 6.739 1.020 -4.081 1.00 0.00 C ATOM 448 O VAL A 32 6.080 1.292 -3.078 1.00 0.00 O ATOM 449 CB VAL A 32 5.550 -0.519 -5.732 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.825 -1.097 -4.515 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.647 -0.536 -6.967 1.00 0.00 C ATOM 0 H VAL A 32 7.620 0.573 -6.808 1.00 0.00 H new ATOM 0 HA VAL A 32 5.187 1.547 -5.436 1.00 0.00 H new ATOM 0 HB VAL A 32 6.413 -1.152 -5.939 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.472 -2.102 -4.745 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.511 -1.138 -3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.975 -0.463 -4.263 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.297 -1.552 -7.148 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.791 0.118 -6.801 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.208 -0.186 -7.833 1.00 0.00 H new ATOM 461 N ILE A 33 8.048 0.815 -4.085 1.00 0.00 N ATOM 462 CA ILE A 33 8.823 0.902 -2.859 1.00 0.00 C ATOM 463 C ILE A 33 8.919 2.365 -2.423 1.00 0.00 C ATOM 464 O ILE A 33 8.874 2.666 -1.231 1.00 0.00 O ATOM 465 CB ILE A 33 10.183 0.223 -3.036 1.00 0.00 C ATOM 466 CG1 ILE A 33 10.027 -1.294 -3.160 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.140 0.609 -1.907 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.199 -1.905 -3.931 1.00 0.00 C ATOM 0 H ILE A 33 8.592 0.589 -4.918 1.00 0.00 H new ATOM 0 HA ILE A 33 8.324 0.362 -2.054 1.00 0.00 H new ATOM 0 HB ILE A 33 10.623 0.579 -3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.969 -1.739 -2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.092 -1.527 -3.669 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.099 0.113 -2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.286 1.689 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.718 0.301 -0.951 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.063 -2.984 -4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.240 -1.475 -4.932 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.130 -1.692 -3.406 1.00 0.00 H new ATOM 480 N ARG A 34 9.049 3.236 -3.413 1.00 0.00 N ATOM 481 CA ARG A 34 9.152 4.661 -3.146 1.00 0.00 C ATOM 482 C ARG A 34 7.958 5.132 -2.313 1.00 0.00 C ATOM 483 O ARG A 34 8.092 5.381 -1.116 1.00 0.00 O ATOM 484 CB ARG A 34 9.203 5.463 -4.449 1.00 0.00 C ATOM 485 CG ARG A 34 10.645 5.823 -4.814 1.00 0.00 C ATOM 486 CD ARG A 34 10.694 6.650 -6.100 1.00 0.00 C ATOM 487 NE ARG A 34 11.387 7.933 -5.851 1.00 0.00 N ATOM 488 CZ ARG A 34 11.831 8.748 -6.817 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.656 8.418 -8.104 1.00 0.00 N ATOM 490 NH2 ARG A 34 12.449 9.893 -6.497 1.00 0.00 N ATOM 0 H ARG A 34 9.085 2.983 -4.400 1.00 0.00 H new ATOM 0 HA ARG A 34 10.076 4.829 -2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.754 4.883 -5.255 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.612 6.373 -4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.101 6.384 -3.999 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.230 4.912 -4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.212 6.093 -6.881 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.682 6.838 -6.460 1.00 0.00 H new ATOM 0 HE ARG A 34 11.536 8.215 -4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.185 7.547 -8.348 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.994 9.038 -8.840 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.582 10.144 -5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.787 10.513 -7.233 1.00 0.00 H new ATOM 504 N ARG A 35 6.818 5.241 -2.979 1.00 0.00 N ATOM 505 CA ARG A 35 5.602 5.678 -2.314 1.00 0.00 C ATOM 506 C ARG A 35 5.473 5.004 -0.947 1.00 0.00 C ATOM 507 O ARG A 35 5.524 5.671 0.085 1.00 0.00 O ATOM 508 CB ARG A 35 4.367 5.351 -3.155 1.00 0.00 C ATOM 509 CG ARG A 35 4.232 6.319 -4.332 1.00 0.00 C ATOM 510 CD ARG A 35 4.011 5.562 -5.643 1.00 0.00 C ATOM 511 NE ARG A 35 3.495 6.484 -6.679 1.00 0.00 N ATOM 512 CZ ARG A 35 4.248 7.384 -7.327 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.555 7.488 -7.048 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.695 8.179 -8.252 1.00 0.00 N ATOM 0 H ARG A 35 6.711 5.034 -3.972 1.00 0.00 H new ATOM 0 HA ARG A 35 5.664 6.759 -2.185 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.436 4.329 -3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.474 5.404 -2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.398 6.998 -4.155 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.131 6.931 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.947 5.115 -5.976 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.306 4.746 -5.487 1.00 0.00 H new ATOM 0 HE ARG A 35 2.504 6.431 -6.915 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.976 6.883 -6.343 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.129 8.173 -7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.700 8.100 -8.464 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.268 8.864 -8.745 1.00 0.00 H new ATOM 528 N LEU A 36 5.308 3.690 -0.984 1.00 0.00 N ATOM 529 CA LEU A 36 5.172 2.918 0.240 1.00 0.00 C ATOM 530 C LEU A 36 6.126 3.474 1.298 1.00 0.00 C ATOM 531 O LEU A 36 5.696 3.876 2.378 1.00 0.00 O ATOM 532 CB LEU A 36 5.368 1.427 -0.042 1.00 0.00 C ATOM 533 CG LEU A 36 4.292 0.760 -0.901 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.652 -0.698 -1.197 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.913 0.889 -0.251 1.00 0.00 C ATOM 0 H LEU A 36 5.265 3.140 -1.842 1.00 0.00 H new ATOM 0 HA LEU A 36 4.162 3.013 0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.332 1.294 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.422 0.901 0.911 1.00 0.00 H new ATOM 0 HG LEU A 36 4.247 1.281 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.871 -1.149 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.600 -0.737 -1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.742 -1.248 -0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.167 0.407 -0.882 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.926 0.409 0.728 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.663 1.943 -0.135 1.00 0.00 H new ATOM 547 N ARG A 37 7.405 3.480 0.951 1.00 0.00 N ATOM 548 CA ARG A 37 8.424 3.981 1.858 1.00 0.00 C ATOM 549 C ARG A 37 8.045 5.373 2.366 1.00 0.00 C ATOM 550 O ARG A 37 7.982 5.601 3.574 1.00 0.00 O ATOM 551 CB ARG A 37 9.788 4.052 1.168 1.00 0.00 C ATOM 552 CG ARG A 37 10.575 2.756 1.374 1.00 0.00 C ATOM 553 CD ARG A 37 12.081 3.009 1.286 1.00 0.00 C ATOM 554 NE ARG A 37 12.823 1.771 1.616 1.00 0.00 N ATOM 555 CZ ARG A 37 14.118 1.575 1.337 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.824 2.533 0.721 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.709 0.420 1.673 1.00 0.00 N ATOM 0 H ARG A 37 7.759 3.146 0.055 1.00 0.00 H new ATOM 0 HA ARG A 37 8.489 3.289 2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.651 4.233 0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.356 4.894 1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.331 2.329 2.347 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.281 2.024 0.621 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.344 3.344 0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.365 3.807 1.972 1.00 0.00 H new ATOM 0 HE ARG A 37 12.316 1.020 2.085 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.375 3.412 0.464 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.810 2.383 0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.172 -0.310 2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.695 0.271 1.460 1.00 0.00 H new ATOM 571 N GLU A 38 7.802 6.268 1.420 1.00 0.00 N ATOM 572 CA GLU A 38 7.430 7.632 1.758 1.00 0.00 C ATOM 573 C GLU A 38 6.080 7.651 2.477 1.00 0.00 C ATOM 574 O GLU A 38 5.695 8.667 3.054 1.00 0.00 O ATOM 575 CB GLU A 38 7.399 8.516 0.510 1.00 0.00 C ATOM 576 CG GLU A 38 8.815 8.897 0.073 1.00 0.00 C ATOM 577 CD GLU A 38 8.919 10.398 -0.204 1.00 0.00 C ATOM 578 OE1 GLU A 38 8.624 10.785 -1.356 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.290 11.126 0.742 1.00 0.00 O ATOM 0 H GLU A 38 7.855 6.076 0.420 1.00 0.00 H new ATOM 0 HA GLU A 38 8.184 8.038 2.432 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.894 7.990 -0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.822 9.418 0.713 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.527 8.617 0.850 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.085 8.339 -0.823 1.00 0.00 H new ATOM 586 N ARG A 39 5.399 6.516 2.420 1.00 0.00 N ATOM 587 CA ARG A 39 4.100 6.391 3.059 1.00 0.00 C ATOM 588 C ARG A 39 4.252 5.790 4.458 1.00 0.00 C ATOM 589 O ARG A 39 3.423 6.028 5.334 1.00 0.00 O ATOM 590 CB ARG A 39 3.162 5.509 2.232 1.00 0.00 C ATOM 591 CG ARG A 39 2.800 6.184 0.908 1.00 0.00 C ATOM 592 CD ARG A 39 1.378 6.746 0.949 1.00 0.00 C ATOM 593 NE ARG A 39 1.401 8.202 0.684 1.00 0.00 N ATOM 594 CZ ARG A 39 1.853 8.751 -0.452 1.00 0.00 C ATOM 595 NH1 ARG A 39 2.323 7.969 -1.434 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.836 10.082 -0.605 1.00 0.00 N ATOM 0 H ARG A 39 5.722 5.675 1.941 1.00 0.00 H new ATOM 0 HA ARG A 39 3.670 7.390 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.639 4.549 2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.254 5.304 2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.506 6.988 0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.887 5.465 0.094 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.758 6.243 0.207 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.930 6.552 1.923 1.00 0.00 H new ATOM 0 HE ARG A 39 1.051 8.826 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.337 6.956 -1.317 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.667 8.387 -2.298 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.479 10.677 0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.180 10.500 -1.469 1.00 0.00 H new ATOM 610 N GLY A 40 5.319 5.021 4.624 1.00 0.00 N ATOM 611 CA GLY A 40 5.591 4.384 5.901 1.00 0.00 C ATOM 612 C GLY A 40 5.012 2.968 5.942 1.00 0.00 C ATOM 613 O GLY A 40 4.600 2.492 6.999 1.00 0.00 O ATOM 0 H GLY A 40 6.005 4.825 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.667 4.346 6.070 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.162 4.979 6.707 1.00 0.00 H new ATOM 617 N GLU A 41 5.001 2.334 4.778 1.00 0.00 N ATOM 618 CA GLU A 41 4.480 0.983 4.668 1.00 0.00 C ATOM 619 C GLU A 41 5.614 -0.001 4.371 1.00 0.00 C ATOM 620 O GLU A 41 6.699 0.404 3.955 1.00 0.00 O ATOM 621 CB GLU A 41 3.389 0.901 3.598 1.00 0.00 C ATOM 622 CG GLU A 41 2.665 2.241 3.450 1.00 0.00 C ATOM 623 CD GLU A 41 1.808 2.540 4.682 1.00 0.00 C ATOM 624 OE1 GLU A 41 1.051 1.630 5.081 1.00 0.00 O ATOM 625 OE2 GLU A 41 1.931 3.673 5.196 1.00 0.00 O ATOM 0 H GLU A 41 5.345 2.731 3.904 1.00 0.00 H new ATOM 0 HA GLU A 41 4.029 0.710 5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.831 0.615 2.644 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.672 0.124 3.863 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.394 3.039 3.307 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.035 2.222 2.560 1.00 0.00 H new ATOM 632 N PRO A 42 5.317 -1.308 4.601 1.00 0.00 N ATOM 633 CA PRO A 42 6.298 -2.352 4.362 1.00 0.00 C ATOM 634 C PRO A 42 6.464 -2.617 2.865 1.00 0.00 C ATOM 635 O PRO A 42 5.520 -3.039 2.198 1.00 0.00 O ATOM 636 CB PRO A 42 5.782 -3.560 5.126 1.00 0.00 C ATOM 637 CG PRO A 42 4.307 -3.293 5.379 1.00 0.00 C ATOM 638 CD PRO A 42 4.043 -1.824 5.093 1.00 0.00 C ATOM 0 HA PRO A 42 7.296 -2.078 4.705 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.920 -4.475 4.550 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.322 -3.689 6.064 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.690 -3.923 4.739 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.047 -3.534 6.410 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.253 -1.700 4.352 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.723 -1.297 5.992 1.00 0.00 H new ATOM 646 N ILE A 43 7.670 -2.360 2.380 1.00 0.00 N ATOM 647 CA ILE A 43 7.970 -2.566 0.973 1.00 0.00 C ATOM 648 C ILE A 43 7.643 -4.011 0.593 1.00 0.00 C ATOM 649 O ILE A 43 7.422 -4.313 -0.579 1.00 0.00 O ATOM 650 CB ILE A 43 9.414 -2.162 0.670 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.391 -2.864 1.615 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.577 -0.641 0.704 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.527 -3.529 0.836 1.00 0.00 C ATOM 0 H ILE A 43 8.451 -2.011 2.936 1.00 0.00 H new ATOM 0 HA ILE A 43 7.346 -1.924 0.351 1.00 0.00 H new ATOM 0 HB ILE A 43 9.654 -2.489 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.803 -2.142 2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.860 -3.614 2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.613 -0.381 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.924 -0.188 -0.042 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.311 -0.269 1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.207 -4.020 1.532 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.114 -4.268 0.150 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.071 -2.773 0.270 1.00 0.00 H new ATOM 665 N ARG A 44 7.622 -4.866 1.605 1.00 0.00 N ATOM 666 CA ARG A 44 7.325 -6.272 1.391 1.00 0.00 C ATOM 667 C ARG A 44 6.752 -6.894 2.666 1.00 0.00 C ATOM 668 O ARG A 44 7.429 -6.952 3.691 1.00 0.00 O ATOM 669 CB ARG A 44 8.580 -7.043 0.976 1.00 0.00 C ATOM 670 CG ARG A 44 8.256 -8.513 0.705 1.00 0.00 C ATOM 671 CD ARG A 44 7.545 -8.680 -0.640 1.00 0.00 C ATOM 672 NE ARG A 44 8.195 -9.752 -1.426 1.00 0.00 N ATOM 673 CZ ARG A 44 8.131 -9.848 -2.761 1.00 0.00 C ATOM 674 NH1 ARG A 44 7.445 -8.938 -3.466 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.752 -10.855 -3.391 1.00 0.00 N ATOM 0 H ARG A 44 7.806 -4.612 2.576 1.00 0.00 H new ATOM 0 HA ARG A 44 6.590 -6.337 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.010 -6.591 0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.332 -6.972 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.175 -9.098 0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.626 -8.903 1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.495 -8.922 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.574 -7.742 -1.195 1.00 0.00 H new ATOM 0 HE ARG A 44 8.725 -10.462 -0.920 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.972 -8.172 -2.986 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.396 -9.011 -4.482 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.273 -11.548 -2.854 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.703 -10.928 -4.407 1.00 0.00 H new ATOM 689 N LEU A 45 5.510 -7.342 2.560 1.00 0.00 N ATOM 690 CA LEU A 45 4.837 -7.957 3.692 1.00 0.00 C ATOM 691 C LEU A 45 5.343 -9.391 3.862 1.00 0.00 C ATOM 692 O LEU A 45 6.288 -9.804 3.191 1.00 0.00 O ATOM 693 CB LEU A 45 3.319 -7.855 3.533 1.00 0.00 C ATOM 694 CG LEU A 45 2.670 -6.589 4.095 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.432 -6.201 3.283 1.00 0.00 C ATOM 696 CD2 LEU A 45 2.351 -6.750 5.583 1.00 0.00 C ATOM 0 H LEU A 45 4.952 -7.292 1.708 1.00 0.00 H new ATOM 0 HA LEU A 45 5.074 -7.423 4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.079 -7.922 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.864 -8.719 4.018 1.00 0.00 H new ATOM 0 HG LEU A 45 3.384 -5.771 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.990 -5.298 3.703 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.719 -6.017 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.705 -7.012 3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.890 -5.836 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.664 -7.585 5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.271 -6.944 6.134 1.00 0.00 H new ATOM 708 N PHE A 46 4.691 -10.112 4.763 1.00 0.00 N ATOM 709 CA PHE A 46 5.063 -11.491 5.030 1.00 0.00 C ATOM 710 C PHE A 46 4.349 -12.446 4.072 1.00 0.00 C ATOM 711 O PHE A 46 3.379 -13.102 4.450 1.00 0.00 O ATOM 712 CB PHE A 46 4.624 -11.803 6.462 1.00 0.00 C ATOM 713 CG PHE A 46 5.316 -13.024 7.073 1.00 0.00 C ATOM 714 CD1 PHE A 46 6.596 -12.927 7.520 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.650 -14.206 7.167 1.00 0.00 C ATOM 716 CE1 PHE A 46 7.238 -14.060 8.087 1.00 0.00 C ATOM 717 CE2 PHE A 46 5.291 -15.339 7.733 1.00 0.00 C ATOM 718 CZ PHE A 46 6.572 -15.243 8.181 1.00 0.00 C ATOM 0 H PHE A 46 3.907 -9.767 5.317 1.00 0.00 H new ATOM 0 HA PHE A 46 6.137 -11.619 4.896 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.822 -10.934 7.089 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.546 -11.965 6.474 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.125 -11.988 7.444 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.633 -14.283 6.811 1.00 0.00 H new ATOM 0 HE1 PHE A 46 8.255 -13.983 8.443 1.00 0.00 H new ATOM 0 HE2 PHE A 46 4.762 -16.277 7.808 1.00 0.00 H new ATOM 0 HZ PHE A 46 7.060 -16.105 8.611 1.00 0.00 H new ATOM 728 N GLY A 47 4.857 -12.495 2.849 1.00 0.00 N ATOM 729 CA GLY A 47 4.280 -13.359 1.833 1.00 0.00 C ATOM 730 C GLY A 47 3.626 -12.537 0.721 1.00 0.00 C ATOM 731 O GLY A 47 2.513 -12.840 0.293 1.00 0.00 O ATOM 0 H GLY A 47 5.662 -11.950 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.056 -13.997 1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.539 -14.017 2.288 1.00 0.00 H new ATOM 735 N GLU A 48 4.345 -11.514 0.284 1.00 0.00 N ATOM 736 CA GLU A 48 3.848 -10.646 -0.770 1.00 0.00 C ATOM 737 C GLU A 48 4.772 -10.707 -1.988 1.00 0.00 C ATOM 738 O GLU A 48 5.948 -11.048 -1.863 1.00 0.00 O ATOM 739 CB GLU A 48 3.695 -9.208 -0.270 1.00 0.00 C ATOM 740 CG GLU A 48 2.231 -8.888 0.038 1.00 0.00 C ATOM 741 CD GLU A 48 1.970 -7.382 -0.041 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.968 -6.640 -0.171 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.780 -7.008 0.031 1.00 0.00 O ATOM 0 H GLU A 48 5.268 -11.267 0.641 1.00 0.00 H new ATOM 0 HA GLU A 48 2.861 -10.999 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.299 -9.065 0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.072 -8.515 -1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.585 -9.410 -0.668 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.977 -9.253 1.033 1.00 0.00 H new ATOM 750 N THR A 49 4.206 -10.372 -3.138 1.00 0.00 N ATOM 751 CA THR A 49 4.965 -10.385 -4.377 1.00 0.00 C ATOM 752 C THR A 49 4.947 -9.001 -5.028 1.00 0.00 C ATOM 753 O THR A 49 4.114 -8.162 -4.688 1.00 0.00 O ATOM 754 CB THR A 49 4.390 -11.485 -5.272 1.00 0.00 C ATOM 755 OG1 THR A 49 5.154 -11.391 -6.472 1.00 0.00 O ATOM 756 CG2 THR A 49 2.957 -11.187 -5.718 1.00 0.00 C ATOM 0 H THR A 49 3.231 -10.090 -3.238 1.00 0.00 H new ATOM 0 HA THR A 49 6.016 -10.610 -4.195 1.00 0.00 H new ATOM 0 HB THR A 49 4.414 -12.436 -4.740 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.848 -12.071 -7.109 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.597 -11.998 -6.351 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.315 -11.097 -4.842 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.938 -10.253 -6.280 1.00 0.00 H new ATOM 764 N ASP A 50 5.876 -8.804 -5.952 1.00 0.00 N ATOM 765 CA ASP A 50 5.978 -7.536 -6.653 1.00 0.00 C ATOM 766 C ASP A 50 4.573 -7.025 -6.981 1.00 0.00 C ATOM 767 O ASP A 50 4.317 -5.824 -6.927 1.00 0.00 O ATOM 768 CB ASP A 50 6.742 -7.694 -7.969 1.00 0.00 C ATOM 769 CG ASP A 50 8.253 -7.882 -7.820 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.924 -6.871 -7.521 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.703 -9.033 -8.010 1.00 0.00 O ATOM 0 H ASP A 50 6.565 -9.502 -6.231 1.00 0.00 H new ATOM 0 HA ASP A 50 6.510 -6.836 -6.008 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.336 -8.550 -8.507 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.559 -6.814 -8.586 1.00 0.00 H new ATOM 776 N TYR A 51 3.699 -7.965 -7.314 1.00 0.00 N ATOM 777 CA TYR A 51 2.327 -7.625 -7.650 1.00 0.00 C ATOM 778 C TYR A 51 1.570 -7.120 -6.420 1.00 0.00 C ATOM 779 O TYR A 51 1.155 -5.963 -6.374 1.00 0.00 O ATOM 780 CB TYR A 51 1.679 -8.922 -8.137 1.00 0.00 C ATOM 781 CG TYR A 51 0.682 -8.729 -9.281 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.086 -7.584 -9.341 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.551 -9.700 -10.254 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.024 -7.402 -10.419 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.387 -9.517 -11.331 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.128 -8.378 -11.360 1.00 0.00 C ATOM 787 OH TYR A 51 -2.014 -8.206 -12.378 1.00 0.00 O ATOM 0 H TYR A 51 3.915 -8.961 -7.358 1.00 0.00 H new ATOM 0 HA TYR A 51 2.300 -6.836 -8.402 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.462 -9.607 -8.463 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.168 -9.397 -7.300 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.016 -6.825 -8.580 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.152 -10.596 -10.207 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.631 -6.511 -10.478 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.499 -10.268 -12.099 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.980 -8.982 -12.976 1.00 0.00 H new ATOM 797 N ASP A 52 1.413 -8.013 -5.454 1.00 0.00 N ATOM 798 CA ASP A 52 0.713 -7.673 -4.227 1.00 0.00 C ATOM 799 C ASP A 52 1.282 -6.368 -3.666 1.00 0.00 C ATOM 800 O ASP A 52 0.531 -5.450 -3.338 1.00 0.00 O ATOM 801 CB ASP A 52 0.896 -8.762 -3.169 1.00 0.00 C ATOM 802 CG ASP A 52 -0.399 -9.263 -2.526 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.953 -8.506 -1.700 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.806 -10.392 -2.875 1.00 0.00 O ATOM 0 H ASP A 52 1.759 -8.972 -5.496 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.347 -7.571 -4.460 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.408 -9.609 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.549 -8.379 -2.385 1.00 0.00 H new ATOM 809 N ALA A 53 2.603 -6.327 -3.572 1.00 0.00 N ATOM 810 CA ALA A 53 3.280 -5.150 -3.056 1.00 0.00 C ATOM 811 C ALA A 53 2.884 -3.931 -3.892 1.00 0.00 C ATOM 812 O ALA A 53 2.643 -2.854 -3.350 1.00 0.00 O ATOM 813 CB ALA A 53 4.791 -5.390 -3.055 1.00 0.00 C ATOM 0 H ALA A 53 3.222 -7.090 -3.845 1.00 0.00 H new ATOM 0 HA ALA A 53 2.980 -4.955 -2.026 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.299 -4.507 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.023 -6.248 -2.424 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.129 -5.586 -4.073 1.00 0.00 H new ATOM 819 N PHE A 54 2.829 -4.143 -5.199 1.00 0.00 N ATOM 820 CA PHE A 54 2.466 -3.075 -6.115 1.00 0.00 C ATOM 821 C PHE A 54 0.994 -2.691 -5.954 1.00 0.00 C ATOM 822 O PHE A 54 0.660 -1.509 -5.891 1.00 0.00 O ATOM 823 CB PHE A 54 2.691 -3.606 -7.532 1.00 0.00 C ATOM 824 CG PHE A 54 1.819 -2.932 -8.594 1.00 0.00 C ATOM 825 CD1 PHE A 54 2.002 -1.617 -8.889 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.863 -3.648 -9.243 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.193 -0.991 -9.875 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.054 -3.023 -10.229 1.00 0.00 C ATOM 829 CZ PHE A 54 0.236 -1.708 -10.524 1.00 0.00 C ATOM 0 H PHE A 54 3.030 -5.038 -5.645 1.00 0.00 H new ATOM 0 HA PHE A 54 3.068 -2.190 -5.912 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.739 -3.471 -7.798 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.495 -4.678 -7.543 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.762 -1.049 -8.374 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.719 -4.692 -9.009 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.338 0.053 -10.109 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.706 -3.592 -10.744 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.379 -1.233 -11.274 1.00 0.00 H new ATOM 839 N GLN A 55 0.152 -3.713 -5.892 1.00 0.00 N ATOM 840 CA GLN A 55 -1.276 -3.497 -5.740 1.00 0.00 C ATOM 841 C GLN A 55 -1.553 -2.620 -4.517 1.00 0.00 C ATOM 842 O GLN A 55 -2.143 -1.547 -4.640 1.00 0.00 O ATOM 843 CB GLN A 55 -2.024 -4.828 -5.640 1.00 0.00 C ATOM 844 CG GLN A 55 -1.727 -5.716 -6.850 1.00 0.00 C ATOM 845 CD GLN A 55 -1.693 -7.193 -6.452 1.00 0.00 C ATOM 846 OE1 GLN A 55 -0.845 -7.958 -6.880 1.00 0.00 O ATOM 847 NE2 GLN A 55 -2.660 -7.549 -5.611 1.00 0.00 N ATOM 0 H GLN A 55 0.432 -4.692 -5.944 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.641 -2.978 -6.626 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.734 -5.345 -4.725 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.096 -4.643 -5.575 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.487 -5.560 -7.616 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.770 -5.432 -7.288 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.338 -6.857 -5.292 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.723 -8.514 -5.285 1.00 0.00 H new ATOM 856 N ARG A 56 -1.115 -3.108 -3.366 1.00 0.00 N ATOM 857 CA ARG A 56 -1.309 -2.382 -2.123 1.00 0.00 C ATOM 858 C ARG A 56 -1.115 -0.881 -2.349 1.00 0.00 C ATOM 859 O ARG A 56 -2.029 -0.092 -2.117 1.00 0.00 O ATOM 860 CB ARG A 56 -0.330 -2.859 -1.048 1.00 0.00 C ATOM 861 CG ARG A 56 -0.950 -2.750 0.346 1.00 0.00 C ATOM 862 CD ARG A 56 -0.346 -3.785 1.297 1.00 0.00 C ATOM 863 NE ARG A 56 -1.000 -5.098 1.099 1.00 0.00 N ATOM 864 CZ ARG A 56 -2.263 -5.369 1.456 1.00 0.00 C ATOM 865 NH1 ARG A 56 -3.015 -4.421 2.030 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.773 -6.589 1.237 1.00 0.00 N ATOM 0 H ARG A 56 -0.626 -3.998 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.327 -2.573 -1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.045 -3.893 -1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.582 -2.264 -1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.788 -1.748 0.743 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.028 -2.896 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.726 -3.873 1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.472 -3.459 2.330 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.456 -5.843 0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.626 -3.493 2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.976 -4.627 2.302 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.200 -7.310 0.799 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.734 -6.796 1.508 1.00 0.00 H new ATOM 880 N LEU A 57 0.081 -0.532 -2.800 1.00 0.00 N ATOM 881 CA LEU A 57 0.406 0.860 -3.060 1.00 0.00 C ATOM 882 C LEU A 57 -0.562 1.418 -4.106 1.00 0.00 C ATOM 883 O LEU A 57 -1.183 2.458 -3.889 1.00 0.00 O ATOM 884 CB LEU A 57 1.879 1.003 -3.448 1.00 0.00 C ATOM 885 CG LEU A 57 2.327 2.401 -3.879 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.050 2.631 -5.366 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.683 3.477 -3.003 1.00 0.00 C ATOM 0 H LEU A 57 0.837 -1.189 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 57 0.279 1.456 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.489 0.693 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.089 0.309 -4.262 1.00 0.00 H new ATOM 0 HG LEU A 57 3.405 2.473 -3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.378 3.632 -5.647 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.593 1.893 -5.956 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.981 2.532 -5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.018 4.461 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.598 3.416 -3.090 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.973 3.322 -1.964 1.00 0.00 H new ATOM 899 N ARG A 58 -0.660 0.703 -5.217 1.00 0.00 N ATOM 900 CA ARG A 58 -1.542 1.114 -6.296 1.00 0.00 C ATOM 901 C ARG A 58 -2.907 1.523 -5.739 1.00 0.00 C ATOM 902 O ARG A 58 -3.623 2.309 -6.358 1.00 0.00 O ATOM 903 CB ARG A 58 -1.731 -0.014 -7.312 1.00 0.00 C ATOM 904 CG ARG A 58 -1.419 0.468 -8.731 1.00 0.00 C ATOM 905 CD ARG A 58 -2.498 1.430 -9.232 1.00 0.00 C ATOM 906 NE ARG A 58 -2.104 2.827 -8.942 1.00 0.00 N ATOM 907 CZ ARG A 58 -1.254 3.539 -9.694 1.00 0.00 C ATOM 908 NH1 ARG A 58 -0.703 2.990 -10.786 1.00 0.00 N ATOM 909 NH2 ARG A 58 -0.954 4.801 -9.355 1.00 0.00 N ATOM 0 H ARG A 58 -0.143 -0.158 -5.393 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.080 1.965 -6.796 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.081 -0.851 -7.057 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.756 -0.382 -7.266 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.449 0.965 -8.745 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.349 -0.388 -9.403 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.644 1.300 -10.304 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.450 1.204 -8.751 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.505 3.276 -8.118 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.931 2.030 -11.044 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.056 3.532 -11.358 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.373 5.219 -8.524 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.307 5.343 -9.928 1.00 0.00 H new ATOM 923 N LYS A 59 -3.226 0.973 -4.577 1.00 0.00 N ATOM 924 CA LYS A 59 -4.492 1.271 -3.931 1.00 0.00 C ATOM 925 C LYS A 59 -4.304 2.446 -2.969 1.00 0.00 C ATOM 926 O LYS A 59 -5.198 3.277 -2.816 1.00 0.00 O ATOM 927 CB LYS A 59 -5.063 0.017 -3.266 1.00 0.00 C ATOM 928 CG LYS A 59 -6.555 -0.133 -3.567 1.00 0.00 C ATOM 929 CD LYS A 59 -7.189 -1.206 -2.680 1.00 0.00 C ATOM 930 CE LYS A 59 -8.649 -1.447 -3.069 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.382 -2.092 -1.956 1.00 0.00 N ATOM 0 H LYS A 59 -2.629 0.322 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.233 1.578 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.527 -0.863 -3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.910 0.071 -2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.059 0.820 -3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.693 -0.395 -4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.627 -2.136 -2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.133 -0.899 -1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.124 -0.500 -3.325 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.696 -2.078 -3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.371 -2.249 -2.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.937 -3.005 -1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.353 -1.476 -1.118 1.00 0.00 H new ATOM 945 N ILE A 60 -3.136 2.477 -2.344 1.00 0.00 N ATOM 946 CA ILE A 60 -2.820 3.536 -1.401 1.00 0.00 C ATOM 947 C ILE A 60 -2.837 4.883 -2.128 1.00 0.00 C ATOM 948 O ILE A 60 -3.409 5.852 -1.633 1.00 0.00 O ATOM 949 CB ILE A 60 -1.499 3.240 -0.687 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.646 2.050 0.264 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.973 4.485 0.030 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.389 1.875 1.119 1.00 0.00 C ATOM 0 H ILE A 60 -2.397 1.786 -2.472 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.576 3.587 -0.617 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.758 2.964 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.512 2.200 0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.830 1.142 -0.310 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.034 4.248 0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.807 5.280 -0.697 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.703 4.815 0.769 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.519 1.023 1.786 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.470 1.701 0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.222 2.776 1.709 1.00 0.00 H new ATOM 964 N GLU A 61 -2.202 4.899 -3.291 1.00 0.00 N ATOM 965 CA GLU A 61 -2.138 6.110 -4.091 1.00 0.00 C ATOM 966 C GLU A 61 -3.540 6.688 -4.293 1.00 0.00 C ATOM 967 O GLU A 61 -3.721 7.905 -4.282 1.00 0.00 O ATOM 968 CB GLU A 61 -1.456 5.844 -5.435 1.00 0.00 C ATOM 969 CG GLU A 61 0.021 5.495 -5.240 1.00 0.00 C ATOM 970 CD GLU A 61 0.821 6.722 -4.797 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.860 6.962 -3.571 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.375 7.393 -5.695 1.00 0.00 O ATOM 0 H GLU A 61 -1.728 4.093 -3.698 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.537 6.845 -3.555 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.962 5.026 -5.948 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.545 6.724 -6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.116 4.706 -4.494 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.432 5.105 -6.171 1.00 0.00 H new ATOM 979 N ILE A 62 -4.496 5.789 -4.474 1.00 0.00 N ATOM 980 CA ILE A 62 -5.876 6.195 -4.678 1.00 0.00 C ATOM 981 C ILE A 62 -6.387 6.901 -3.421 1.00 0.00 C ATOM 982 O ILE A 62 -6.847 8.039 -3.488 1.00 0.00 O ATOM 983 CB ILE A 62 -6.729 4.997 -5.101 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.153 4.327 -6.350 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.191 5.406 -5.293 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.782 2.950 -6.573 1.00 0.00 C ATOM 0 H ILE A 62 -4.342 4.781 -4.484 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.946 6.912 -5.496 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.703 4.259 -4.299 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.332 4.958 -7.221 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.073 4.225 -6.247 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.776 4.536 -5.593 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.584 5.802 -4.357 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.256 6.172 -6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.355 2.495 -7.467 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.580 2.314 -5.711 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.859 3.058 -6.700 1.00 0.00 H new ATOM 998 N LEU A 63 -6.289 6.195 -2.304 1.00 0.00 N ATOM 999 CA LEU A 63 -6.736 6.740 -1.033 1.00 0.00 C ATOM 1000 C LEU A 63 -5.978 8.037 -0.744 1.00 0.00 C ATOM 1001 O LEU A 63 -6.572 9.026 -0.318 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.606 5.692 0.075 1.00 0.00 C ATOM 1003 CG LEU A 63 -5.348 5.784 0.941 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -5.410 6.997 1.871 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -5.116 4.483 1.711 1.00 0.00 C ATOM 0 H LEU A 63 -5.907 5.251 -2.253 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.795 6.993 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.477 5.770 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.637 4.703 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 63 -4.490 5.926 0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.504 7.039 2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.492 7.907 1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.278 6.911 2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.216 4.575 2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -5.971 4.285 2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.996 3.660 1.007 1.00 0.00 H new