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 -35:sc= 0.372 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.182 K(o=-0.18,f=-2!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.687 K(o=-0.69,f=-1.4) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.074 -1.032 -13.831 1.00 0.00 N ATOM 346 CA THR A 26 2.455 0.300 -14.266 1.00 0.00 C ATOM 347 C THR A 26 3.611 0.829 -13.414 1.00 0.00 C ATOM 348 O THR A 26 4.516 1.485 -13.928 1.00 0.00 O ATOM 349 CB THR A 26 1.210 1.188 -14.219 1.00 0.00 C ATOM 350 OG1 THR A 26 0.660 0.945 -12.927 1.00 0.00 O ATOM 351 CG2 THR A 26 0.119 0.717 -15.182 1.00 0.00 C ATOM 0 HA THR A 26 2.826 0.290 -15.291 1.00 0.00 H new ATOM 0 HB THR A 26 1.487 2.215 -14.458 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.801 0.007 -12.683 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.742 1.381 -15.109 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.503 0.731 -16.202 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.183 -0.298 -14.922 1.00 0.00 H new ATOM 359 N LEU A 27 3.542 0.525 -12.126 1.00 0.00 N ATOM 360 CA LEU A 27 4.571 0.961 -11.198 1.00 0.00 C ATOM 361 C LEU A 27 5.417 -0.243 -10.779 1.00 0.00 C ATOM 362 O LEU A 27 4.904 -1.189 -10.184 1.00 0.00 O ATOM 363 CB LEU A 27 3.947 1.715 -10.022 1.00 0.00 C ATOM 364 CG LEU A 27 2.686 2.522 -10.336 1.00 0.00 C ATOM 365 CD1 LEU A 27 1.937 2.888 -9.053 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.020 3.756 -11.176 1.00 0.00 C ATOM 0 H LEU A 27 2.789 -0.018 -11.703 1.00 0.00 H new ATOM 0 HA LEU A 27 5.244 1.671 -11.680 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.708 0.994 -9.240 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.696 2.393 -9.612 1.00 0.00 H new ATOM 0 HG LEU A 27 2.020 1.898 -10.932 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.045 3.461 -9.304 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.648 1.977 -8.528 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.584 3.486 -8.412 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.106 4.312 -11.385 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.714 4.392 -10.628 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.478 3.444 -12.115 1.00 0.00 H new ATOM 378 N SER A 28 6.699 -0.167 -11.105 1.00 0.00 N ATOM 379 CA SER A 28 7.621 -1.239 -10.769 1.00 0.00 C ATOM 380 C SER A 28 7.844 -1.282 -9.256 1.00 0.00 C ATOM 381 O SER A 28 7.513 -0.333 -8.548 1.00 0.00 O ATOM 382 CB SER A 28 8.956 -1.065 -11.497 1.00 0.00 C ATOM 383 OG SER A 28 8.797 -1.073 -12.913 1.00 0.00 O ATOM 0 H SER A 28 7.121 0.620 -11.598 1.00 0.00 H new ATOM 0 HA SER A 28 7.181 -2.183 -11.092 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.417 -0.126 -11.189 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.636 -1.865 -11.204 1.00 0.00 H new ATOM 0 HG SER A 28 9.671 -0.958 -13.341 1.00 0.00 H new ATOM 389 N ARG A 29 8.404 -2.395 -8.804 1.00 0.00 N ATOM 390 CA ARG A 29 8.675 -2.575 -7.388 1.00 0.00 C ATOM 391 C ARG A 29 9.118 -1.253 -6.760 1.00 0.00 C ATOM 392 O ARG A 29 8.430 -0.709 -5.898 1.00 0.00 O ATOM 393 CB ARG A 29 9.762 -3.628 -7.165 1.00 0.00 C ATOM 394 CG ARG A 29 10.678 -3.738 -8.385 1.00 0.00 C ATOM 395 CD ARG A 29 12.125 -4.000 -7.963 1.00 0.00 C ATOM 396 NE ARG A 29 13.033 -3.789 -9.112 1.00 0.00 N ATOM 397 CZ ARG A 29 13.291 -4.715 -10.046 1.00 0.00 C ATOM 398 NH1 ARG A 29 12.710 -5.920 -9.973 1.00 0.00 N ATOM 399 NH2 ARG A 29 14.129 -4.435 -11.054 1.00 0.00 N ATOM 0 H ARG A 29 8.677 -3.181 -9.394 1.00 0.00 H new ATOM 0 HA ARG A 29 7.754 -2.915 -6.915 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.351 -3.367 -6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.301 -4.595 -6.964 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.333 -4.544 -9.032 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.626 -2.818 -8.967 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.400 -3.335 -7.145 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.225 -5.020 -7.592 1.00 0.00 H new ATOM 0 HE ARG A 29 13.491 -2.882 -9.199 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.071 -6.133 -9.207 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.906 -6.625 -10.684 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.570 -3.517 -11.110 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.325 -5.140 -11.765 1.00 0.00 H new ATOM 413 N GLN A 30 10.266 -0.774 -7.216 1.00 0.00 N ATOM 414 CA GLN A 30 10.810 0.475 -6.710 1.00 0.00 C ATOM 415 C GLN A 30 9.734 1.562 -6.712 1.00 0.00 C ATOM 416 O GLN A 30 9.482 2.194 -5.687 1.00 0.00 O ATOM 417 CB GLN A 30 12.032 0.910 -7.522 1.00 0.00 C ATOM 418 CG GLN A 30 13.293 0.916 -6.655 1.00 0.00 C ATOM 419 CD GLN A 30 14.156 2.144 -6.951 1.00 0.00 C ATOM 420 OE1 GLN A 30 13.942 2.869 -7.910 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.140 2.337 -6.078 1.00 0.00 N ATOM 0 H GLN A 30 10.835 -1.228 -7.931 1.00 0.00 H new ATOM 0 HA GLN A 30 11.136 0.317 -5.682 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.171 0.235 -8.367 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.864 1.905 -7.933 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.014 0.908 -5.601 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.869 0.009 -6.839 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.263 1.692 -5.298 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.772 3.130 -6.189 1.00 0.00 H new ATOM 430 N GLU A 31 9.128 1.748 -7.876 1.00 0.00 N ATOM 431 CA GLU A 31 8.085 2.748 -8.025 1.00 0.00 C ATOM 432 C GLU A 31 7.024 2.575 -6.936 1.00 0.00 C ATOM 433 O GLU A 31 6.327 3.526 -6.587 1.00 0.00 O ATOM 434 CB GLU A 31 7.456 2.681 -9.418 1.00 0.00 C ATOM 435 CG GLU A 31 6.707 3.974 -9.745 1.00 0.00 C ATOM 436 CD GLU A 31 7.678 5.147 -9.895 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.522 5.071 -10.814 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.554 6.093 -9.087 1.00 0.00 O ATOM 0 H GLU A 31 9.340 1.223 -8.724 1.00 0.00 H new ATOM 0 HA GLU A 31 8.536 3.734 -7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.232 2.508 -10.163 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.770 1.836 -9.471 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.140 3.847 -10.667 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.988 4.191 -8.956 1.00 0.00 H new ATOM 445 N VAL A 32 6.934 1.354 -6.430 1.00 0.00 N ATOM 446 CA VAL A 32 5.970 1.044 -5.388 1.00 0.00 C ATOM 447 C VAL A 32 6.633 1.214 -4.020 1.00 0.00 C ATOM 448 O VAL A 32 5.988 1.641 -3.063 1.00 0.00 O ATOM 449 CB VAL A 32 5.397 -0.358 -5.606 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.650 -0.844 -4.362 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.492 -0.396 -6.839 1.00 0.00 C ATOM 0 H VAL A 32 7.513 0.567 -6.722 1.00 0.00 H new ATOM 0 HA VAL A 32 5.127 1.734 -5.428 1.00 0.00 H new ATOM 0 HB VAL A 32 6.231 -1.037 -5.783 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.253 -1.843 -4.543 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.335 -0.874 -3.515 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.829 -0.162 -4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.098 -1.404 -6.971 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.665 0.302 -6.705 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.067 -0.113 -7.721 1.00 0.00 H new ATOM 461 N ILE A 33 7.911 0.871 -3.970 1.00 0.00 N ATOM 462 CA ILE A 33 8.668 0.980 -2.735 1.00 0.00 C ATOM 463 C ILE A 33 8.820 2.456 -2.363 1.00 0.00 C ATOM 464 O ILE A 33 8.747 2.815 -1.189 1.00 0.00 O ATOM 465 CB ILE A 33 10.000 0.235 -2.854 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.785 -1.279 -2.830 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.982 0.693 -1.774 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.906 -2.004 -3.578 1.00 0.00 C ATOM 0 H ILE A 33 8.442 0.517 -4.766 1.00 0.00 H new ATOM 0 HA ILE A 33 8.132 0.498 -1.917 1.00 0.00 H new ATOM 0 HB ILE A 33 10.445 0.481 -3.818 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.746 -1.628 -1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.824 -1.521 -3.284 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.920 0.148 -1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.168 1.762 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.558 0.496 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.729 -3.079 -3.546 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.926 -1.670 -4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.863 -1.780 -3.106 1.00 0.00 H new ATOM 480 N ARG A 34 9.029 3.272 -3.386 1.00 0.00 N ATOM 481 CA ARG A 34 9.192 4.701 -3.182 1.00 0.00 C ATOM 482 C ARG A 34 8.023 5.258 -2.366 1.00 0.00 C ATOM 483 O ARG A 34 8.185 5.596 -1.194 1.00 0.00 O ATOM 484 CB ARG A 34 9.271 5.443 -4.518 1.00 0.00 C ATOM 485 CG ARG A 34 10.442 6.428 -4.530 1.00 0.00 C ATOM 486 CD ARG A 34 10.388 7.330 -5.764 1.00 0.00 C ATOM 487 NE ARG A 34 11.759 7.697 -6.184 1.00 0.00 N ATOM 488 CZ ARG A 34 12.078 8.127 -7.412 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.128 8.246 -8.349 1.00 0.00 N ATOM 490 NH2 ARG A 34 13.349 8.438 -7.703 1.00 0.00 N ATOM 0 H ARG A 34 9.089 2.970 -4.359 1.00 0.00 H new ATOM 0 HA ARG A 34 10.124 4.854 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.386 4.725 -5.330 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.339 5.979 -4.696 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.417 7.039 -3.628 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.384 5.879 -4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.875 6.817 -6.577 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.814 8.230 -5.542 1.00 0.00 H new ATOM 0 HE ARG A 34 12.507 7.618 -5.496 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.161 8.009 -8.128 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.372 8.574 -9.284 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.072 8.347 -6.990 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.593 8.765 -8.638 1.00 0.00 H new ATOM 504 N ARG A 35 6.872 5.335 -3.018 1.00 0.00 N ATOM 505 CA ARG A 35 5.677 5.845 -2.367 1.00 0.00 C ATOM 506 C ARG A 35 5.503 5.195 -0.993 1.00 0.00 C ATOM 507 O ARG A 35 5.544 5.877 0.030 1.00 0.00 O ATOM 508 CB ARG A 35 4.432 5.574 -3.214 1.00 0.00 C ATOM 509 CG ARG A 35 4.383 6.502 -4.429 1.00 0.00 C ATOM 510 CD ARG A 35 4.116 5.711 -5.712 1.00 0.00 C ATOM 511 NE ARG A 35 3.640 6.621 -6.778 1.00 0.00 N ATOM 512 CZ ARG A 35 4.441 7.422 -7.494 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.761 7.431 -7.263 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.922 8.215 -8.441 1.00 0.00 N ATOM 0 H ARG A 35 6.742 5.053 -3.990 1.00 0.00 H new ATOM 0 HA ARG A 35 5.796 6.922 -2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.432 4.535 -3.545 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.537 5.715 -2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.602 7.249 -4.289 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.327 7.040 -4.519 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.027 5.206 -6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.372 4.937 -5.524 1.00 0.00 H new ATOM 0 HE ARG A 35 2.640 6.640 -6.980 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.157 6.828 -6.542 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.370 8.041 -7.808 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.917 8.209 -8.617 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.532 8.825 -8.986 1.00 0.00 H new ATOM 528 N LEU A 36 5.311 3.884 -1.014 1.00 0.00 N ATOM 529 CA LEU A 36 5.130 3.134 0.218 1.00 0.00 C ATOM 530 C LEU A 36 6.085 3.676 1.284 1.00 0.00 C ATOM 531 O LEU A 36 5.651 4.090 2.357 1.00 0.00 O ATOM 532 CB LEU A 36 5.283 1.634 -0.041 1.00 0.00 C ATOM 533 CG LEU A 36 4.179 0.981 -0.874 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.467 -0.505 -1.098 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.806 1.208 -0.238 1.00 0.00 C ATOM 0 H LEU A 36 5.277 3.322 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 36 4.118 3.266 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.236 1.468 -0.543 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.336 1.123 0.920 1.00 0.00 H new ATOM 0 HG LEU A 36 4.164 1.458 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.667 -0.945 -1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.414 -0.617 -1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.525 -1.013 -0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.039 0.734 -0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.792 0.774 0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.608 2.278 -0.172 1.00 0.00 H new ATOM 547 N ARG A 37 7.367 3.653 0.950 1.00 0.00 N ATOM 548 CA ARG A 37 8.387 4.137 1.866 1.00 0.00 C ATOM 549 C ARG A 37 8.072 5.569 2.303 1.00 0.00 C ATOM 550 O ARG A 37 8.161 5.894 3.486 1.00 0.00 O ATOM 551 CB ARG A 37 9.771 4.102 1.216 1.00 0.00 C ATOM 552 CG ARG A 37 10.451 2.750 1.446 1.00 0.00 C ATOM 553 CD ARG A 37 11.959 2.847 1.206 1.00 0.00 C ATOM 554 NE ARG A 37 12.651 1.726 1.880 1.00 0.00 N ATOM 555 CZ ARG A 37 13.950 1.735 2.211 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.705 2.806 1.931 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.494 0.673 2.821 1.00 0.00 N ATOM 0 H ARG A 37 7.723 3.307 0.059 1.00 0.00 H new ATOM 0 HA ARG A 37 8.390 3.481 2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.679 4.290 0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.390 4.899 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.262 2.413 2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.020 2.004 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.168 2.824 0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.335 3.798 1.584 1.00 0.00 H new ATOM 0 HE ARG A 37 12.106 0.895 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.291 3.614 1.466 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.693 2.813 2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.920 -0.143 3.034 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.482 0.680 3.073 1.00 0.00 H new ATOM 571 N GLU A 38 7.711 6.386 1.325 1.00 0.00 N ATOM 572 CA GLU A 38 7.382 7.776 1.594 1.00 0.00 C ATOM 573 C GLU A 38 6.002 7.878 2.247 1.00 0.00 C ATOM 574 O GLU A 38 5.551 8.972 2.584 1.00 0.00 O ATOM 575 CB GLU A 38 7.447 8.612 0.314 1.00 0.00 C ATOM 576 CG GLU A 38 8.862 9.143 0.077 1.00 0.00 C ATOM 577 CD GLU A 38 9.222 10.222 1.101 1.00 0.00 C ATOM 578 OE1 GLU A 38 8.864 11.392 0.841 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.846 9.854 2.119 1.00 0.00 O ATOM 0 H GLU A 38 7.639 6.113 0.345 1.00 0.00 H new ATOM 0 HA GLU A 38 8.121 8.177 2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.135 8.006 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.749 9.446 0.384 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.577 8.323 0.141 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.936 9.553 -0.930 1.00 0.00 H new ATOM 586 N ARG A 39 5.371 6.725 2.405 1.00 0.00 N ATOM 587 CA ARG A 39 4.051 6.671 3.011 1.00 0.00 C ATOM 588 C ARG A 39 4.139 6.085 4.422 1.00 0.00 C ATOM 589 O ARG A 39 3.343 6.432 5.293 1.00 0.00 O ATOM 590 CB ARG A 39 3.094 5.822 2.172 1.00 0.00 C ATOM 591 CG ARG A 39 2.759 6.517 0.851 1.00 0.00 C ATOM 592 CD ARG A 39 1.317 7.027 0.849 1.00 0.00 C ATOM 593 NE ARG A 39 1.294 8.481 0.575 1.00 0.00 N ATOM 594 CZ ARG A 39 1.475 9.425 1.508 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.693 9.074 2.783 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.438 10.721 1.168 1.00 0.00 N ATOM 0 H ARG A 39 5.749 5.820 2.124 1.00 0.00 H new ATOM 0 HA ARG A 39 3.666 7.690 3.060 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.545 4.850 1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.178 5.639 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.443 7.350 0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.904 5.822 0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.736 6.497 0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.849 6.823 1.812 1.00 0.00 H new ATOM 0 HE ARG A 39 1.130 8.784 -0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.721 8.088 3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.831 9.793 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.272 10.989 0.198 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.576 11.439 1.879 1.00 0.00 H new ATOM 610 N GLY A 40 5.113 5.205 4.603 1.00 0.00 N ATOM 611 CA GLY A 40 5.315 4.568 5.893 1.00 0.00 C ATOM 612 C GLY A 40 4.704 3.165 5.913 1.00 0.00 C ATOM 613 O GLY A 40 4.183 2.725 6.937 1.00 0.00 O ATOM 0 H GLY A 40 5.771 4.918 3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.382 4.507 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.864 5.176 6.677 1.00 0.00 H new ATOM 617 N GLU A 41 4.787 2.502 4.769 1.00 0.00 N ATOM 618 CA GLU A 41 4.248 1.158 4.643 1.00 0.00 C ATOM 619 C GLU A 41 5.381 0.149 4.441 1.00 0.00 C ATOM 620 O GLU A 41 6.511 0.531 4.140 1.00 0.00 O ATOM 621 CB GLU A 41 3.234 1.080 3.500 1.00 0.00 C ATOM 622 CG GLU A 41 2.632 2.455 3.206 1.00 0.00 C ATOM 623 CD GLU A 41 1.738 2.920 4.357 1.00 0.00 C ATOM 624 OE1 GLU A 41 1.255 2.033 5.094 1.00 0.00 O ATOM 625 OE2 GLU A 41 1.557 4.151 4.473 1.00 0.00 O ATOM 0 H GLU A 41 5.219 2.870 3.921 1.00 0.00 H new ATOM 0 HA GLU A 41 3.726 0.908 5.566 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.720 0.693 2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.440 0.380 3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.431 3.179 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.052 2.412 2.284 1.00 0.00 H new ATOM 632 N PRO A 42 5.029 -1.153 4.619 1.00 0.00 N ATOM 633 CA PRO A 42 6.003 -2.219 4.459 1.00 0.00 C ATOM 634 C PRO A 42 6.307 -2.467 2.981 1.00 0.00 C ATOM 635 O PRO A 42 5.420 -2.840 2.215 1.00 0.00 O ATOM 636 CB PRO A 42 5.383 -3.424 5.149 1.00 0.00 C ATOM 637 CG PRO A 42 3.898 -3.121 5.261 1.00 0.00 C ATOM 638 CD PRO A 42 3.701 -1.642 4.975 1.00 0.00 C ATOM 0 HA PRO A 42 6.969 -1.976 4.901 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.554 -4.334 4.574 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.825 -3.581 6.133 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.331 -3.725 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.532 -3.369 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.991 -1.487 4.163 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.307 -1.119 5.847 1.00 0.00 H new ATOM 646 N ILE A 43 7.565 -2.250 2.623 1.00 0.00 N ATOM 647 CA ILE A 43 7.997 -2.446 1.250 1.00 0.00 C ATOM 648 C ILE A 43 7.681 -3.880 0.820 1.00 0.00 C ATOM 649 O ILE A 43 7.574 -4.165 -0.372 1.00 0.00 O ATOM 650 CB ILE A 43 9.471 -2.067 1.093 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.350 -2.877 2.047 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.671 -0.560 1.269 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.718 -3.163 1.424 1.00 0.00 C ATOM 0 H ILE A 43 8.298 -1.940 3.261 1.00 0.00 H new ATOM 0 HA ILE A 43 7.449 -1.784 0.580 1.00 0.00 H new ATOM 0 HB ILE A 43 9.782 -2.317 0.079 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.479 -2.330 2.981 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.855 -3.816 2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.727 -0.317 1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.091 -0.026 0.517 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.338 -0.262 2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.323 -3.740 2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.587 -3.731 0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.220 -2.222 1.201 1.00 0.00 H new ATOM 665 N ARG A 44 7.542 -4.745 1.814 1.00 0.00 N ATOM 666 CA ARG A 44 7.241 -6.142 1.553 1.00 0.00 C ATOM 667 C ARG A 44 6.517 -6.762 2.751 1.00 0.00 C ATOM 668 O ARG A 44 7.063 -6.813 3.852 1.00 0.00 O ATOM 669 CB ARG A 44 8.517 -6.937 1.271 1.00 0.00 C ATOM 670 CG ARG A 44 8.205 -8.421 1.066 1.00 0.00 C ATOM 671 CD ARG A 44 7.394 -8.639 -0.213 1.00 0.00 C ATOM 672 NE ARG A 44 8.195 -9.401 -1.197 1.00 0.00 N ATOM 673 CZ ARG A 44 8.611 -10.661 -1.012 1.00 0.00 C ATOM 674 NH1 ARG A 44 8.305 -11.308 0.120 1.00 0.00 N ATOM 675 NH2 ARG A 44 9.334 -11.273 -1.960 1.00 0.00 N ATOM 0 H ARG A 44 7.632 -4.505 2.801 1.00 0.00 H new ATOM 0 HA ARG A 44 6.598 -6.184 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.009 -6.539 0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.214 -6.820 2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.135 -8.988 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.649 -8.801 1.923 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.475 -9.179 0.017 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.101 -7.678 -0.636 1.00 0.00 H new ATOM 0 HE ARG A 44 8.446 -8.938 -2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.755 -10.841 0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.622 -12.267 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.567 -10.780 -2.822 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.651 -12.232 -1.820 1.00 0.00 H new ATOM 689 N LEU A 45 5.300 -7.217 2.495 1.00 0.00 N ATOM 690 CA LEU A 45 4.496 -7.831 3.538 1.00 0.00 C ATOM 691 C LEU A 45 4.902 -9.298 3.692 1.00 0.00 C ATOM 692 O LEU A 45 5.816 -9.767 3.016 1.00 0.00 O ATOM 693 CB LEU A 45 3.006 -7.632 3.253 1.00 0.00 C ATOM 694 CG LEU A 45 2.376 -6.362 3.829 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.213 -5.883 2.957 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.954 -6.571 5.284 1.00 0.00 C ATOM 0 H LEU A 45 4.851 -7.173 1.580 1.00 0.00 H new ATOM 0 HA LEU A 45 4.681 -7.346 4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.861 -7.628 2.173 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.464 -8.493 3.645 1.00 0.00 H new ATOM 0 HG LEU A 45 3.129 -5.574 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.783 -4.979 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.576 -5.668 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.450 -6.660 2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.509 -5.653 5.669 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.224 -7.379 5.339 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.827 -6.830 5.883 1.00 0.00 H new ATOM 708 N PHE A 46 4.204 -9.981 4.587 1.00 0.00 N ATOM 709 CA PHE A 46 4.480 -11.385 4.839 1.00 0.00 C ATOM 710 C PHE A 46 4.159 -12.237 3.609 1.00 0.00 C ATOM 711 O PHE A 46 2.997 -12.550 3.352 1.00 0.00 O ATOM 712 CB PHE A 46 3.577 -11.819 5.995 1.00 0.00 C ATOM 713 CG PHE A 46 4.247 -12.775 6.984 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.091 -12.289 7.933 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.000 -14.110 6.913 1.00 0.00 C ATOM 716 CE1 PHE A 46 5.713 -13.176 8.851 1.00 0.00 C ATOM 717 CE2 PHE A 46 4.622 -14.997 7.831 1.00 0.00 C ATOM 718 CZ PHE A 46 5.465 -14.511 8.781 1.00 0.00 C ATOM 0 H PHE A 46 3.447 -9.588 5.147 1.00 0.00 H new ATOM 0 HA PHE A 46 5.536 -11.519 5.075 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.242 -10.932 6.533 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.688 -12.299 5.587 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.288 -11.229 7.989 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.331 -14.496 6.158 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.383 -12.790 9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 46 4.426 -16.058 7.775 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.937 -15.185 9.480 1.00 0.00 H new ATOM 728 N GLY A 47 5.209 -12.587 2.880 1.00 0.00 N ATOM 729 CA GLY A 47 5.053 -13.396 1.683 1.00 0.00 C ATOM 730 C GLY A 47 4.217 -12.663 0.631 1.00 0.00 C ATOM 731 O GLY A 47 3.232 -13.203 0.129 1.00 0.00 O ATOM 0 H GLY A 47 6.171 -12.325 3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.033 -13.636 1.271 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.575 -14.342 1.939 1.00 0.00 H new ATOM 735 N GLU A 48 4.641 -11.445 0.329 1.00 0.00 N ATOM 736 CA GLU A 48 3.944 -10.633 -0.654 1.00 0.00 C ATOM 737 C GLU A 48 4.761 -10.545 -1.945 1.00 0.00 C ATOM 738 O GLU A 48 5.939 -10.192 -1.915 1.00 0.00 O ATOM 739 CB GLU A 48 3.643 -9.239 -0.099 1.00 0.00 C ATOM 740 CG GLU A 48 2.135 -9.016 0.034 1.00 0.00 C ATOM 741 CD GLU A 48 1.776 -7.545 -0.189 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.726 -6.742 -0.313 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.560 -7.258 -0.232 1.00 0.00 O ATOM 0 H GLU A 48 5.458 -11.001 0.747 1.00 0.00 H new ATOM 0 HA GLU A 48 2.991 -11.111 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.119 -9.121 0.874 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.070 -8.482 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.607 -9.637 -0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.803 -9.329 1.024 1.00 0.00 H new ATOM 750 N THR A 49 4.102 -10.871 -3.047 1.00 0.00 N ATOM 751 CA THR A 49 4.753 -10.833 -4.346 1.00 0.00 C ATOM 752 C THR A 49 4.780 -9.402 -4.887 1.00 0.00 C ATOM 753 O THR A 49 3.958 -8.573 -4.501 1.00 0.00 O ATOM 754 CB THR A 49 4.028 -11.817 -5.267 1.00 0.00 C ATOM 755 OG1 THR A 49 4.971 -12.084 -6.301 1.00 0.00 O ATOM 756 CG2 THR A 49 2.847 -11.174 -5.997 1.00 0.00 C ATOM 0 H THR A 49 3.125 -11.162 -3.068 1.00 0.00 H new ATOM 0 HA THR A 49 5.796 -11.140 -4.275 1.00 0.00 H new ATOM 0 HB THR A 49 3.675 -12.667 -4.683 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.583 -12.716 -6.942 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.368 -11.915 -6.637 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.126 -10.804 -5.268 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.204 -10.345 -6.607 1.00 0.00 H new ATOM 764 N ASP A 50 5.735 -9.157 -5.773 1.00 0.00 N ATOM 765 CA ASP A 50 5.881 -7.841 -6.370 1.00 0.00 C ATOM 766 C ASP A 50 4.496 -7.272 -6.685 1.00 0.00 C ATOM 767 O ASP A 50 4.153 -6.179 -6.236 1.00 0.00 O ATOM 768 CB ASP A 50 6.670 -7.914 -7.679 1.00 0.00 C ATOM 769 CG ASP A 50 8.182 -8.078 -7.514 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.575 -8.977 -6.739 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.912 -7.300 -8.166 1.00 0.00 O ATOM 0 H ASP A 50 6.415 -9.848 -6.091 1.00 0.00 H new ATOM 0 HA ASP A 50 6.415 -7.207 -5.662 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.291 -8.749 -8.268 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.478 -7.007 -8.252 1.00 0.00 H new ATOM 776 N TYR A 51 3.737 -8.039 -7.454 1.00 0.00 N ATOM 777 CA TYR A 51 2.397 -7.625 -7.834 1.00 0.00 C ATOM 778 C TYR A 51 1.556 -7.290 -6.600 1.00 0.00 C ATOM 779 O TYR A 51 0.811 -6.311 -6.600 1.00 0.00 O ATOM 780 CB TYR A 51 1.773 -8.824 -8.552 1.00 0.00 C ATOM 781 CG TYR A 51 0.755 -8.443 -9.629 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.323 -7.645 -9.308 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.916 -8.898 -10.922 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.281 -7.287 -10.321 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.042 -8.540 -11.936 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.093 -7.752 -11.585 1.00 0.00 C ATOM 787 OH TYR A 51 -1.998 -7.414 -12.543 1.00 0.00 O ATOM 0 H TYR A 51 4.025 -8.945 -7.824 1.00 0.00 H new ATOM 0 HA TYR A 51 2.434 -6.735 -8.462 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.567 -9.414 -9.010 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.285 -9.462 -7.815 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.448 -7.289 -8.296 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.760 -9.523 -11.173 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.130 -6.663 -10.083 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.072 -8.889 -12.952 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.736 -7.816 -13.397 1.00 0.00 H new ATOM 797 N ASP A 52 1.703 -8.122 -5.580 1.00 0.00 N ATOM 798 CA ASP A 52 0.967 -7.927 -4.343 1.00 0.00 C ATOM 799 C ASP A 52 1.320 -6.559 -3.755 1.00 0.00 C ATOM 800 O ASP A 52 0.439 -5.731 -3.529 1.00 0.00 O ATOM 801 CB ASP A 52 1.332 -8.994 -3.310 1.00 0.00 C ATOM 802 CG ASP A 52 0.201 -9.959 -2.948 1.00 0.00 C ATOM 803 OD1 ASP A 52 0.097 -10.996 -3.639 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.534 -9.638 -1.990 1.00 0.00 O ATOM 0 H ASP A 52 2.321 -8.933 -5.585 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.097 -7.995 -4.570 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.175 -9.572 -3.689 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.670 -8.497 -2.401 1.00 0.00 H new ATOM 809 N ALA A 53 2.610 -6.365 -3.523 1.00 0.00 N ATOM 810 CA ALA A 53 3.090 -5.112 -2.966 1.00 0.00 C ATOM 811 C ALA A 53 2.717 -3.964 -3.906 1.00 0.00 C ATOM 812 O ALA A 53 2.393 -2.867 -3.455 1.00 0.00 O ATOM 813 CB ALA A 53 4.599 -5.204 -2.728 1.00 0.00 C ATOM 0 H ALA A 53 3.338 -7.055 -3.711 1.00 0.00 H new ATOM 0 HA ALA A 53 2.619 -4.915 -2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.959 -4.264 -2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.809 -6.015 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.105 -5.398 -3.673 1.00 0.00 H new ATOM 819 N PHE A 54 2.776 -4.257 -5.197 1.00 0.00 N ATOM 820 CA PHE A 54 2.449 -3.263 -6.205 1.00 0.00 C ATOM 821 C PHE A 54 0.997 -2.799 -6.067 1.00 0.00 C ATOM 822 O PHE A 54 0.740 -1.626 -5.796 1.00 0.00 O ATOM 823 CB PHE A 54 2.629 -3.933 -7.569 1.00 0.00 C ATOM 824 CG PHE A 54 1.837 -3.269 -8.698 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.957 -1.933 -8.918 1.00 0.00 C ATOM 826 CD2 PHE A 54 1.013 -4.017 -9.480 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.222 -1.317 -9.966 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.278 -3.401 -10.528 1.00 0.00 C ATOM 829 CZ PHE A 54 0.398 -2.065 -10.749 1.00 0.00 C ATOM 0 H PHE A 54 3.045 -5.168 -5.568 1.00 0.00 H new ATOM 0 HA PHE A 54 3.094 -2.392 -6.091 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.688 -3.926 -7.829 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.326 -4.977 -7.492 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.611 -1.340 -8.296 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.918 -5.078 -9.304 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.317 -0.256 -10.141 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.376 -3.994 -11.149 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.161 -1.597 -11.546 1.00 0.00 H new ATOM 839 N GLN A 55 0.087 -3.742 -6.258 1.00 0.00 N ATOM 840 CA GLN A 55 -1.332 -3.444 -6.157 1.00 0.00 C ATOM 841 C GLN A 55 -1.616 -2.637 -4.889 1.00 0.00 C ATOM 842 O GLN A 55 -2.265 -1.593 -4.946 1.00 0.00 O ATOM 843 CB GLN A 55 -2.165 -4.727 -6.188 1.00 0.00 C ATOM 844 CG GLN A 55 -2.034 -5.433 -7.540 1.00 0.00 C ATOM 845 CD GLN A 55 -3.109 -4.951 -8.516 1.00 0.00 C ATOM 846 OE1 GLN A 55 -3.163 -3.794 -8.899 1.00 0.00 O ATOM 847 NE2 GLN A 55 -3.960 -5.900 -8.895 1.00 0.00 N ATOM 0 H GLN A 55 0.304 -4.713 -6.482 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.619 -2.842 -7.019 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.839 -5.396 -5.391 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.212 -4.490 -5.997 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.046 -5.244 -7.959 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.120 -6.511 -7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.858 -6.849 -8.536 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.715 -5.679 -9.545 1.00 0.00 H new ATOM 856 N ARG A 56 -1.116 -3.150 -3.774 1.00 0.00 N ATOM 857 CA ARG A 56 -1.309 -2.490 -2.495 1.00 0.00 C ATOM 858 C ARG A 56 -1.097 -0.981 -2.638 1.00 0.00 C ATOM 859 O ARG A 56 -2.022 -0.198 -2.430 1.00 0.00 O ATOM 860 CB ARG A 56 -0.341 -3.035 -1.442 1.00 0.00 C ATOM 861 CG ARG A 56 -0.830 -2.713 -0.029 1.00 0.00 C ATOM 862 CD ARG A 56 -0.282 -3.721 0.984 1.00 0.00 C ATOM 863 NE ARG A 56 -0.859 -5.060 0.728 1.00 0.00 N ATOM 864 CZ ARG A 56 -2.133 -5.390 0.980 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.971 -4.480 1.496 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.569 -6.629 0.716 1.00 0.00 N ATOM 0 H ARG A 56 -0.578 -4.015 -3.731 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.331 -2.688 -2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.241 -4.114 -1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.649 -2.605 -1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.516 -1.707 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.920 -2.725 -0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.805 -3.765 0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.524 -3.399 1.997 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.248 -5.776 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.639 -3.537 1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.941 -4.731 1.688 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.931 -7.321 0.323 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.539 -6.880 0.908 1.00 0.00 H new ATOM 880 N LEU A 57 0.127 -0.619 -2.994 1.00 0.00 N ATOM 881 CA LEU A 57 0.472 0.782 -3.168 1.00 0.00 C ATOM 882 C LEU A 57 -0.467 1.409 -4.199 1.00 0.00 C ATOM 883 O LEU A 57 -1.057 2.460 -3.949 1.00 0.00 O ATOM 884 CB LEU A 57 1.955 0.929 -3.516 1.00 0.00 C ATOM 885 CG LEU A 57 2.413 2.332 -3.921 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.114 2.602 -5.397 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.797 3.394 -3.008 1.00 0.00 C ATOM 0 H LEU A 57 0.892 -1.271 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 57 0.332 1.328 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.543 0.611 -2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.186 0.243 -4.331 1.00 0.00 H new ATOM 0 HG LEU A 57 3.494 2.388 -3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.449 3.606 -5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.638 1.872 -6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.041 2.521 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.138 4.382 -3.317 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.710 3.347 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.103 3.210 -1.978 1.00 0.00 H new ATOM 899 N ARG A 58 -0.577 0.740 -5.337 1.00 0.00 N ATOM 900 CA ARG A 58 -1.435 1.219 -6.408 1.00 0.00 C ATOM 901 C ARG A 58 -2.794 1.645 -5.849 1.00 0.00 C ATOM 902 O ARG A 58 -3.482 2.473 -6.443 1.00 0.00 O ATOM 903 CB ARG A 58 -1.645 0.139 -7.471 1.00 0.00 C ATOM 904 CG ARG A 58 -1.297 0.666 -8.864 1.00 0.00 C ATOM 905 CD ARG A 58 -2.563 1.023 -9.647 1.00 0.00 C ATOM 906 NE ARG A 58 -3.150 -0.197 -10.243 1.00 0.00 N ATOM 907 CZ ARG A 58 -2.782 -0.708 -11.426 1.00 0.00 C ATOM 908 NH1 ARG A 58 -1.826 -0.106 -12.147 1.00 0.00 N ATOM 909 NH2 ARG A 58 -3.370 -1.819 -11.888 1.00 0.00 N ATOM 0 H ARG A 58 -0.086 -0.130 -5.541 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.943 2.075 -6.869 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.026 -0.728 -7.241 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.682 -0.197 -7.454 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.660 1.546 -8.775 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.728 -0.086 -9.410 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.287 1.499 -8.986 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.325 1.742 -10.431 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.881 -0.680 -9.721 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.379 0.741 -11.795 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.546 -0.494 -13.047 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.098 -2.276 -11.339 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.090 -2.208 -12.788 1.00 0.00 H new ATOM 923 N LYS A 59 -3.140 1.059 -4.711 1.00 0.00 N ATOM 924 CA LYS A 59 -4.404 1.368 -4.066 1.00 0.00 C ATOM 925 C LYS A 59 -4.195 2.502 -3.059 1.00 0.00 C ATOM 926 O LYS A 59 -5.068 3.350 -2.884 1.00 0.00 O ATOM 927 CB LYS A 59 -5.015 0.106 -3.452 1.00 0.00 C ATOM 928 CG LYS A 59 -6.512 0.018 -3.756 1.00 0.00 C ATOM 929 CD LYS A 59 -7.134 -1.213 -3.094 1.00 0.00 C ATOM 930 CE LYS A 59 -8.657 -1.090 -3.029 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.241 -2.245 -2.311 1.00 0.00 N ATOM 0 H LYS A 59 -2.567 0.373 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.129 1.722 -4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.508 -0.776 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.859 0.110 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.013 0.919 -3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.666 -0.028 -4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.861 -2.108 -3.653 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.732 -1.331 -2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -8.932 -0.164 -2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -9.067 -1.037 -4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.276 -2.145 -2.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.995 -3.124 -2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.864 -2.278 -1.342 1.00 0.00 H new ATOM 945 N ILE A 60 -3.032 2.479 -2.425 1.00 0.00 N ATOM 946 CA ILE A 60 -2.696 3.495 -1.441 1.00 0.00 C ATOM 947 C ILE A 60 -2.686 4.868 -2.115 1.00 0.00 C ATOM 948 O ILE A 60 -3.234 5.830 -1.580 1.00 0.00 O ATOM 949 CB ILE A 60 -1.384 3.145 -0.737 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.564 1.943 0.193 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.817 4.360 0.000 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.306 1.705 1.031 1.00 0.00 C ATOM 0 H ILE A 60 -2.311 1.773 -2.573 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.452 3.531 -0.656 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.655 2.859 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.417 2.112 0.851 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.787 1.053 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.116 4.084 0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.628 5.162 -0.713 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.534 4.700 0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.460 0.845 1.683 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.540 1.512 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.100 2.587 1.637 1.00 0.00 H new ATOM 964 N GLU A 61 -2.056 4.915 -3.280 1.00 0.00 N ATOM 965 CA GLU A 61 -1.967 6.155 -4.033 1.00 0.00 C ATOM 966 C GLU A 61 -3.359 6.759 -4.227 1.00 0.00 C ATOM 967 O GLU A 61 -3.489 7.953 -4.494 1.00 0.00 O ATOM 968 CB GLU A 61 -1.273 5.931 -5.378 1.00 0.00 C ATOM 969 CG GLU A 61 0.193 5.542 -5.181 1.00 0.00 C ATOM 970 CD GLU A 61 1.016 6.737 -4.694 1.00 0.00 C ATOM 971 OE1 GLU A 61 1.043 6.943 -3.462 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.600 7.417 -5.566 1.00 0.00 O ATOM 0 H GLU A 61 -1.602 4.115 -3.721 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.363 6.861 -3.463 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.790 5.147 -5.932 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.334 6.839 -5.978 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.263 4.729 -4.459 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.604 5.171 -6.120 1.00 0.00 H new ATOM 979 N ILE A 62 -4.364 5.907 -4.086 1.00 0.00 N ATOM 980 CA ILE A 62 -5.741 6.342 -4.243 1.00 0.00 C ATOM 981 C ILE A 62 -6.256 6.883 -2.907 1.00 0.00 C ATOM 982 O ILE A 62 -6.647 8.045 -2.813 1.00 0.00 O ATOM 983 CB ILE A 62 -6.597 5.214 -4.821 1.00 0.00 C ATOM 984 CG1 ILE A 62 -5.969 4.647 -6.096 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.037 5.679 -5.048 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.503 3.244 -6.393 1.00 0.00 C ATOM 0 H ILE A 62 -4.252 4.918 -3.865 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.803 7.158 -4.963 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.632 4.404 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.184 5.307 -6.936 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.885 4.612 -5.987 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.624 4.858 -5.459 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.471 5.996 -4.100 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.043 6.515 -5.747 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.041 2.864 -7.304 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.265 2.581 -5.562 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.584 3.287 -6.525 1.00 0.00 H new ATOM 998 N LEU A 63 -6.239 6.013 -1.908 1.00 0.00 N ATOM 999 CA LEU A 63 -6.700 6.389 -0.582 1.00 0.00 C ATOM 1000 C LEU A 63 -5.972 7.658 -0.134 1.00 0.00 C ATOM 1001 O LEU A 63 -6.591 8.576 0.402 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.546 5.217 0.390 1.00 0.00 C ATOM 1003 CG LEU A 63 -5.301 5.241 1.279 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -5.370 6.389 2.288 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -5.088 3.889 1.962 1.00 0.00 C ATOM 0 H LEU A 63 -5.914 5.050 -1.990 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.765 6.622 -0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.426 5.186 1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.539 4.292 -0.186 1.00 0.00 H new ATOM 0 HG LEU A 63 -4.433 5.421 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.473 6.383 2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.437 7.338 1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.249 6.265 2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.197 3.934 2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -5.954 3.653 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.961 3.115 1.205 1.00 0.00 H new