USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 408 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 35 GLN : amide:sc= 0.244 K(o=0.24,f=-2.6!) USER MOD Single : A 42 THR OG1 : rot -25:sc= 0.759 USER MOD Single : A 47 TYR OH : rot 68:sc= 2.07 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -134:sc= 1.13 (180deg=-0.149) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 61 CYS SG : rot -31:sc= -8.88! USER MOD Single : A 64 GLN : amide:sc= -1.47 K(o=-1.5,f=-0.53) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -1.64 K(o=-1.6,f=-0.8) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 8.866 3.675 -2.426 1.00 0.00 N ATOM 376 CA LEU A 31 7.748 3.917 -1.503 1.00 0.00 C ATOM 377 C LEU A 31 7.932 5.266 -0.805 1.00 0.00 C ATOM 378 O LEU A 31 8.837 5.434 0.021 1.00 0.00 O ATOM 379 CB LEU A 31 7.627 2.783 -0.452 1.00 0.00 C ATOM 380 CG LEU A 31 6.575 1.667 -0.707 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.387 2.134 -1.544 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.214 0.449 -1.354 1.00 0.00 C ATOM 0 HA LEU A 31 6.826 3.933 -2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.603 2.308 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.402 3.242 0.511 1.00 0.00 H new ATOM 0 HG LEU A 31 6.188 1.397 0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.692 1.306 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.879 2.951 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.740 2.479 -2.516 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.455 -0.315 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.657 0.734 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.989 0.053 -0.698 1.00 0.00 H new ATOM 394 N TRP A 32 7.069 6.228 -1.161 1.00 0.00 N ATOM 395 CA TRP A 32 7.114 7.587 -0.593 1.00 0.00 C ATOM 396 C TRP A 32 5.711 8.204 -0.567 1.00 0.00 C ATOM 397 O TRP A 32 4.823 7.751 -1.290 1.00 0.00 O ATOM 398 CB TRP A 32 8.094 8.488 -1.392 1.00 0.00 C ATOM 399 CG TRP A 32 7.739 8.686 -2.845 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.786 7.748 -3.836 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.287 9.902 -3.466 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.383 8.299 -5.027 1.00 0.00 N ATOM 403 CE2 TRP A 32 7.076 9.619 -4.828 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.039 11.201 -3.004 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.629 10.583 -5.730 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.598 12.156 -3.900 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.396 11.842 -5.249 1.00 0.00 C ATOM 0 H TRP A 32 6.325 6.090 -1.845 1.00 0.00 H new ATOM 0 HA TRP A 32 7.479 7.517 0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.142 9.464 -0.909 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.092 8.054 -1.333 1.00 0.00 H new ATOM 0 HD1 TRP A 32 8.095 6.722 -3.702 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.322 7.805 -5.917 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.190 11.452 -1.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.472 10.344 -6.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.406 13.161 -3.554 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.049 12.610 -5.924 1.00 0.00 H new ATOM 418 N GLU A 33 5.525 9.254 0.251 1.00 0.00 N ATOM 419 CA GLU A 33 4.225 9.935 0.367 1.00 0.00 C ATOM 420 C GLU A 33 3.827 10.602 -0.957 1.00 0.00 C ATOM 421 O GLU A 33 4.500 11.525 -1.430 1.00 0.00 O ATOM 422 CB GLU A 33 4.269 10.974 1.494 1.00 0.00 C ATOM 423 CG GLU A 33 4.088 10.378 2.881 1.00 0.00 C ATOM 424 CD GLU A 33 3.898 11.436 3.950 1.00 0.00 C ATOM 425 OE1 GLU A 33 4.910 11.993 4.422 1.00 0.00 O1- ATOM 426 OE2 GLU A 33 2.733 11.708 4.315 1.00 0.00 O ATOM 0 H GLU A 33 6.258 9.649 0.841 1.00 0.00 H new ATOM 0 HA GLU A 33 3.471 9.185 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.223 11.499 1.455 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.490 11.716 1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.225 9.712 2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.958 9.770 3.128 1.00 0.00 H new ATOM 433 N GLY A 34 2.730 10.109 -1.545 1.00 0.00 N ATOM 434 CA GLY A 34 2.245 10.624 -2.816 1.00 0.00 C ATOM 435 C GLY A 34 2.714 9.779 -3.988 1.00 0.00 C ATOM 436 O GLY A 34 2.839 10.280 -5.110 1.00 0.00 O ATOM 0 H GLY A 34 2.166 9.354 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.155 10.654 -2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.590 11.650 -2.947 1.00 0.00 H new ATOM 440 N GLN A 35 2.972 8.493 -3.714 1.00 0.00 N ATOM 441 CA GLN A 35 3.431 7.552 -4.727 1.00 0.00 C ATOM 442 C GLN A 35 2.250 6.717 -5.218 1.00 0.00 C ATOM 443 O GLN A 35 1.635 5.985 -4.432 1.00 0.00 O ATOM 444 CB GLN A 35 4.562 6.666 -4.133 1.00 0.00 C ATOM 445 CG GLN A 35 4.735 5.275 -4.768 1.00 0.00 C ATOM 446 CD GLN A 35 6.017 5.132 -5.570 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.423 6.035 -6.306 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.655 3.977 -5.439 1.00 0.00 N ATOM 0 H GLN A 35 2.867 8.084 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 35 3.840 8.086 -5.585 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.505 7.205 -4.225 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.372 6.536 -3.068 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.722 4.521 -3.981 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.884 5.073 -5.418 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.284 3.257 -4.819 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.517 3.809 -5.958 1.00 0.00 H new ATOM 457 N ASP A 36 1.931 6.833 -6.516 1.00 0.00 N ATOM 458 CA ASP A 36 0.834 6.059 -7.105 1.00 0.00 C ATOM 459 C ASP A 36 1.244 4.593 -7.159 1.00 0.00 C ATOM 460 O ASP A 36 2.146 4.205 -7.912 1.00 0.00 O ATOM 461 CB ASP A 36 0.446 6.578 -8.494 1.00 0.00 C ATOM 462 CG ASP A 36 -0.198 7.951 -8.445 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.542 8.952 -8.344 1.00 0.00 O ATOM 464 OD2 ASP A 36 -1.443 8.026 -8.511 1.00 0.00 O1- ATOM 0 H ASP A 36 2.413 7.450 -7.170 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.052 6.170 -6.479 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.335 6.620 -9.123 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.243 5.874 -8.961 1.00 0.00 H new ATOM 469 N VAL A 37 0.572 3.802 -6.340 1.00 0.00 N ATOM 470 CA VAL A 37 0.863 2.383 -6.196 1.00 0.00 C ATOM 471 C VAL A 37 -0.278 1.499 -6.674 1.00 0.00 C ATOM 472 O VAL A 37 -1.391 1.970 -6.929 1.00 0.00 O ATOM 473 CB VAL A 37 1.162 2.022 -4.710 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.504 2.594 -4.274 1.00 0.00 C ATOM 475 CG2 VAL A 37 0.028 2.471 -3.759 1.00 0.00 C ATOM 0 H VAL A 37 -0.196 4.127 -5.752 1.00 0.00 H new ATOM 0 HA VAL A 37 1.738 2.196 -6.819 1.00 0.00 H new ATOM 0 HB VAL A 37 1.215 0.935 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.691 2.329 -3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.295 2.184 -4.901 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.487 3.679 -4.375 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.282 2.197 -2.735 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.096 3.552 -3.826 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.902 1.981 -4.045 1.00 0.00 H new ATOM 485 N LEU A 38 0.034 0.212 -6.786 1.00 0.00 N ATOM 486 CA LEU A 38 -0.930 -0.785 -7.182 1.00 0.00 C ATOM 487 C LEU A 38 -1.007 -1.847 -6.105 1.00 0.00 C ATOM 488 O LEU A 38 -0.147 -2.730 -5.995 1.00 0.00 O ATOM 489 CB LEU A 38 -0.556 -1.368 -8.545 1.00 0.00 C ATOM 490 CG LEU A 38 -0.673 -0.383 -9.713 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.018 -0.929 -10.950 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.133 -0.076 -10.002 1.00 0.00 C ATOM 0 H LEU A 38 0.966 -0.160 -6.603 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.918 -0.337 -7.290 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.469 -1.737 -8.499 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.196 -2.227 -8.746 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.175 0.545 -9.432 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.078 -0.213 -11.766 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.074 -1.094 -10.734 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.445 -1.873 -11.239 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.200 0.625 -10.834 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.654 -0.998 -10.261 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.594 0.365 -9.118 1.00 0.00 H new ATOM 504 N ALA A 39 -2.057 -1.723 -5.302 1.00 0.00 N ATOM 505 CA ALA A 39 -2.318 -2.621 -4.196 1.00 0.00 C ATOM 506 C ALA A 39 -3.204 -3.774 -4.665 1.00 0.00 C ATOM 507 O ALA A 39 -4.403 -3.601 -4.900 1.00 0.00 O ATOM 508 CB ALA A 39 -2.971 -1.832 -3.065 1.00 0.00 C ATOM 0 H ALA A 39 -2.755 -0.987 -5.406 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.387 -3.051 -3.826 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.173 -2.498 -2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.301 -1.035 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.907 -1.398 -3.417 1.00 0.00 H new ATOM 514 N ARG A 40 -2.594 -4.949 -4.825 1.00 0.00 N ATOM 515 CA ARG A 40 -3.302 -6.146 -5.289 1.00 0.00 C ATOM 516 C ARG A 40 -4.258 -6.682 -4.221 1.00 0.00 C ATOM 517 O ARG A 40 -3.866 -6.870 -3.064 1.00 0.00 O ATOM 518 CB ARG A 40 -2.288 -7.225 -5.665 1.00 0.00 C ATOM 519 CG ARG A 40 -2.632 -7.996 -6.934 1.00 0.00 C ATOM 520 CD ARG A 40 -1.383 -8.535 -7.614 1.00 0.00 C ATOM 521 NE ARG A 40 -0.707 -7.510 -8.419 1.00 0.00 N ATOM 522 CZ ARG A 40 -0.076 -7.742 -9.580 1.00 0.00 C ATOM 523 NH1 ARG A 40 -0.017 -8.967 -10.100 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 0.501 -6.737 -10.223 1.00 0.00 N ATOM 0 H ARG A 40 -1.602 -5.099 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.895 -5.873 -6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.310 -6.760 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.202 -7.930 -4.838 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.300 -8.822 -6.689 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.170 -7.344 -7.622 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.695 -8.915 -6.859 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.652 -9.377 -8.252 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.718 -6.552 -8.070 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.456 -9.749 -9.614 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.467 -9.123 -10.984 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.464 -5.795 -9.835 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.983 -6.906 -11.106 1.00 0.00 H new ATOM 538 N TRP A 41 -5.512 -6.918 -4.625 1.00 0.00 N ATOM 539 CA TRP A 41 -6.542 -7.428 -3.718 1.00 0.00 C ATOM 540 C TRP A 41 -6.571 -8.966 -3.731 1.00 0.00 C ATOM 541 O TRP A 41 -6.138 -9.597 -4.700 1.00 0.00 O ATOM 542 CB TRP A 41 -7.907 -6.811 -4.078 1.00 0.00 C ATOM 543 CG TRP A 41 -8.995 -7.012 -3.040 1.00 0.00 C ATOM 544 CD1 TRP A 41 -8.869 -6.989 -1.673 1.00 0.00 C ATOM 545 CD2 TRP A 41 -10.380 -7.251 -3.303 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.090 -7.212 -1.084 1.00 0.00 N ATOM 547 CE2 TRP A 41 -11.033 -7.373 -2.062 1.00 0.00 C ATOM 548 CE3 TRP A 41 -11.128 -7.376 -4.472 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -12.402 -7.613 -1.963 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -12.486 -7.614 -4.376 1.00 0.00 C ATOM 551 CH2 TRP A 41 -13.111 -7.730 -3.128 1.00 0.00 C ATOM 0 H TRP A 41 -5.837 -6.762 -5.579 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.303 -7.131 -2.697 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.774 -5.741 -4.241 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.244 -7.238 -5.023 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -7.946 -6.820 -1.139 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -10.265 -7.251 -0.080 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -10.654 -7.288 -5.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -12.886 -7.703 -1.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -13.074 -7.712 -5.277 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -14.174 -7.916 -3.084 1.00 0.00 H new ATOM 562 N THR A 42 -7.091 -9.548 -2.638 1.00 0.00 N ATOM 563 CA THR A 42 -7.154 -11.015 -2.455 1.00 0.00 C ATOM 564 C THR A 42 -8.159 -11.730 -3.389 1.00 0.00 C ATOM 565 O THR A 42 -8.210 -12.965 -3.403 1.00 0.00 O ATOM 566 CB THR A 42 -7.448 -11.382 -0.964 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.504 -12.805 -0.800 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.750 -10.760 -0.448 1.00 0.00 C ATOM 0 H THR A 42 -7.480 -9.020 -1.856 1.00 0.00 H new ATOM 0 HA THR A 42 -6.166 -11.381 -2.736 1.00 0.00 H new ATOM 0 HB THR A 42 -6.628 -10.970 -0.376 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.746 -13.223 -1.653 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.904 -11.048 0.592 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.687 -9.674 -0.518 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.586 -11.115 -1.050 1.00 0.00 H new ATOM 576 N ASP A 43 -8.939 -10.963 -4.158 1.00 0.00 N ATOM 577 CA ASP A 43 -9.923 -11.545 -5.079 1.00 0.00 C ATOM 578 C ASP A 43 -9.357 -11.698 -6.498 1.00 0.00 C ATOM 579 O ASP A 43 -10.017 -12.266 -7.376 1.00 0.00 O ATOM 580 CB ASP A 43 -11.192 -10.691 -5.110 1.00 0.00 C ATOM 581 CG ASP A 43 -12.453 -11.530 -5.049 1.00 0.00 C ATOM 582 OD1 ASP A 43 -12.718 -12.276 -6.015 1.00 0.00 O ATOM 583 OD2 ASP A 43 -13.176 -11.442 -4.034 1.00 0.00 O1- ATOM 0 H ASP A 43 -8.909 -9.943 -4.162 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.167 -12.541 -4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.180 -9.996 -4.270 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.201 -10.091 -6.020 1.00 0.00 H new ATOM 588 N GLY A 44 -8.133 -11.197 -6.706 1.00 0.00 N ATOM 589 CA GLY A 44 -7.490 -11.281 -8.012 1.00 0.00 C ATOM 590 C GLY A 44 -7.478 -9.953 -8.753 1.00 0.00 C ATOM 591 O GLY A 44 -6.766 -9.807 -9.751 1.00 0.00 O ATOM 0 H GLY A 44 -7.576 -10.733 -5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.465 -11.629 -7.885 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.007 -12.025 -8.618 1.00 0.00 H new ATOM 595 N LEU A 45 -8.269 -8.986 -8.262 1.00 0.00 N ATOM 596 CA LEU A 45 -8.359 -7.660 -8.873 1.00 0.00 C ATOM 597 C LEU A 45 -7.364 -6.689 -8.240 1.00 0.00 C ATOM 598 O LEU A 45 -7.077 -6.771 -7.043 1.00 0.00 O ATOM 599 CB LEU A 45 -9.778 -7.112 -8.732 1.00 0.00 C ATOM 600 CG LEU A 45 -10.819 -7.779 -9.630 1.00 0.00 C ATOM 601 CD1 LEU A 45 -12.046 -8.170 -8.823 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.204 -6.856 -10.774 1.00 0.00 C ATOM 0 H LEU A 45 -8.858 -9.104 -7.437 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.112 -7.760 -9.930 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.092 -7.221 -7.694 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.763 -6.044 -8.950 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.382 -8.685 -10.051 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.777 -8.644 -9.478 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.757 -8.868 -8.037 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.485 -7.279 -8.374 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.946 -7.347 -11.404 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.622 -5.933 -10.372 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.320 -6.625 -11.368 1.00 0.00 H new ATOM 614 N LEU A 46 -6.847 -5.773 -9.067 1.00 0.00 N ATOM 615 CA LEU A 46 -5.884 -4.760 -8.632 1.00 0.00 C ATOM 616 C LEU A 46 -6.600 -3.522 -8.068 1.00 0.00 C ATOM 617 O LEU A 46 -7.781 -3.299 -8.348 1.00 0.00 O ATOM 618 CB LEU A 46 -5.000 -4.370 -9.830 1.00 0.00 C ATOM 619 CG LEU A 46 -3.782 -3.487 -9.544 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.721 -4.232 -8.741 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.215 -3.009 -10.864 1.00 0.00 C ATOM 0 H LEU A 46 -7.086 -5.715 -10.057 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.266 -5.173 -7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.649 -5.287 -10.303 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.627 -3.855 -10.559 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.094 -2.635 -8.939 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.873 -3.572 -8.558 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.144 -4.552 -7.789 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.387 -5.105 -9.301 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.346 -2.378 -10.679 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.918 -3.868 -11.465 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.972 -2.436 -11.399 1.00 0.00 H new ATOM 633 N TYR A 47 -5.854 -2.716 -7.299 1.00 0.00 N ATOM 634 CA TYR A 47 -6.382 -1.501 -6.673 1.00 0.00 C ATOM 635 C TYR A 47 -5.370 -0.366 -6.832 1.00 0.00 C ATOM 636 O TYR A 47 -4.192 -0.537 -6.507 1.00 0.00 O ATOM 637 CB TYR A 47 -6.649 -1.724 -5.165 1.00 0.00 C ATOM 638 CG TYR A 47 -7.920 -2.486 -4.757 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.854 -2.971 -5.675 1.00 0.00 C ATOM 640 CD2 TYR A 47 -8.184 -2.693 -3.407 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.997 -3.628 -5.259 1.00 0.00 C ATOM 642 CE2 TYR A 47 -9.323 -3.354 -2.987 1.00 0.00 C ATOM 643 CZ TYR A 47 -10.226 -3.817 -3.917 1.00 0.00 C ATOM 644 OH TYR A 47 -11.366 -4.461 -3.501 1.00 0.00 O ATOM 0 H TYR A 47 -4.870 -2.890 -7.095 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.322 -1.246 -7.163 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.794 -2.258 -4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.678 -0.746 -4.684 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.680 -2.830 -6.731 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.483 -2.329 -2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.708 -3.992 -5.986 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.504 -3.507 -1.933 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.322 -5.405 -3.761 1.00 0.00 H new ATOM 654 N LEU A 48 -5.826 0.785 -7.338 1.00 0.00 N ATOM 655 CA LEU A 48 -4.953 1.947 -7.520 1.00 0.00 C ATOM 656 C LEU A 48 -5.083 2.893 -6.329 1.00 0.00 C ATOM 657 O LEU A 48 -6.195 3.226 -5.908 1.00 0.00 O ATOM 658 CB LEU A 48 -5.271 2.676 -8.845 1.00 0.00 C ATOM 659 CG LEU A 48 -4.446 3.948 -9.145 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.043 3.603 -9.633 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.160 4.815 -10.170 1.00 0.00 C ATOM 0 H LEU A 48 -6.792 0.936 -7.628 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.921 1.600 -7.575 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.125 1.973 -9.665 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.327 2.947 -8.841 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.349 4.506 -8.214 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.492 4.521 -9.834 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.523 3.028 -8.867 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.111 3.013 -10.547 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.566 5.707 -10.370 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.292 4.252 -11.094 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.135 5.109 -9.782 1.00 0.00 H new ATOM 673 N GLY A 49 -3.933 3.315 -5.802 1.00 0.00 N ATOM 674 CA GLY A 49 -3.915 4.213 -4.654 1.00 0.00 C ATOM 675 C GLY A 49 -2.616 4.979 -4.514 1.00 0.00 C ATOM 676 O GLY A 49 -1.608 4.588 -5.085 1.00 0.00 O ATOM 0 H GLY A 49 -3.011 3.051 -6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.739 4.921 -4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.088 3.635 -3.746 1.00 0.00 H new ATOM 680 N THR A 50 -2.656 6.088 -3.768 1.00 0.00 N ATOM 681 CA THR A 50 -1.462 6.904 -3.518 1.00 0.00 C ATOM 682 C THR A 50 -0.984 6.679 -2.092 1.00 0.00 C ATOM 683 O THR A 50 -1.793 6.457 -1.192 1.00 0.00 O ATOM 684 CB THR A 50 -1.700 8.413 -3.754 1.00 0.00 C ATOM 685 OG1 THR A 50 -3.024 8.649 -4.254 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.675 8.957 -4.744 1.00 0.00 C ATOM 0 H THR A 50 -3.504 6.442 -3.326 1.00 0.00 H new ATOM 0 HA THR A 50 -0.702 6.587 -4.233 1.00 0.00 H new ATOM 0 HB THR A 50 -1.591 8.927 -2.799 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.154 9.610 -4.395 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.852 10.021 -4.903 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.329 8.812 -4.345 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.769 8.428 -5.692 1.00 0.00 H new ATOM 694 N ILE A 51 0.332 6.753 -1.890 1.00 0.00 N ATOM 695 CA ILE A 51 0.939 6.506 -0.576 1.00 0.00 C ATOM 696 C ILE A 51 0.743 7.670 0.399 1.00 0.00 C ATOM 697 O ILE A 51 1.190 8.791 0.155 1.00 0.00 O ATOM 698 CB ILE A 51 2.457 6.154 -0.716 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.635 4.891 -1.593 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.148 5.967 0.647 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.088 3.607 -0.983 1.00 0.00 C ATOM 0 H ILE A 51 1.004 6.983 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 51 0.416 5.648 -0.152 1.00 0.00 H new ATOM 0 HB ILE A 51 2.941 7.002 -1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.144 5.059 -2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.697 4.755 -1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.199 5.724 0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.070 6.888 1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.665 5.156 1.192 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.258 2.777 -1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.595 3.408 -0.039 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.018 3.716 -0.804 1.00 0.00 H new ATOM 713 N LYS A 52 0.058 7.363 1.500 1.00 0.00 N ATOM 714 CA LYS A 52 -0.194 8.331 2.565 1.00 0.00 C ATOM 715 C LYS A 52 0.821 8.151 3.697 1.00 0.00 C ATOM 716 O LYS A 52 1.151 9.110 4.401 1.00 0.00 O ATOM 717 CB LYS A 52 -1.619 8.177 3.112 1.00 0.00 C ATOM 718 CG LYS A 52 -2.548 9.337 2.769 1.00 0.00 C ATOM 719 CD LYS A 52 -2.506 10.428 3.831 1.00 0.00 C ATOM 720 CE LYS A 52 -3.274 11.664 3.394 1.00 0.00 C ATOM 721 NZ LYS A 52 -3.348 12.682 4.476 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.336 6.439 1.678 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.088 9.332 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.048 7.254 2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.571 8.073 4.196 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.264 9.757 1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.568 8.968 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.927 10.047 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.470 10.697 4.037 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.793 12.099 2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.282 11.378 3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.880 13.510 4.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.829 12.275 5.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.387 12.974 4.744 1.00 0.00 H new ATOM 735 N LYS A 53 1.308 6.906 3.863 1.00 0.00 N ATOM 736 CA LYS A 53 2.290 6.568 4.896 1.00 0.00 C ATOM 737 C LYS A 53 3.229 5.467 4.391 1.00 0.00 C ATOM 738 O LYS A 53 2.901 4.753 3.438 1.00 0.00 O ATOM 739 CB LYS A 53 1.580 6.117 6.180 1.00 0.00 C ATOM 740 CG LYS A 53 2.289 6.546 7.464 1.00 0.00 C ATOM 741 CD LYS A 53 2.261 5.447 8.523 1.00 0.00 C ATOM 742 CE LYS A 53 3.386 4.438 8.319 1.00 0.00 C ATOM 743 NZ LYS A 53 4.609 4.808 9.082 1.00 0.00 N1+ ATOM 0 H LYS A 53 1.029 6.114 3.284 1.00 0.00 H new ATOM 0 HA LYS A 53 2.881 7.456 5.121 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.567 6.520 6.184 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.491 5.031 6.172 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.323 6.807 7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.813 7.443 7.859 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.348 5.894 9.513 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.300 4.933 8.489 1.00 0.00 H new ATOM 0 HE2 LYS A 53 3.048 3.450 8.631 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.626 4.372 7.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.443 4.712 8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.530 5.793 9.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.709 4.179 9.904 1.00 0.00 H new ATOM 757 N VAL A 54 4.388 5.331 5.045 1.00 0.00 N ATOM 758 CA VAL A 54 5.394 4.328 4.660 1.00 0.00 C ATOM 759 C VAL A 54 5.971 3.635 5.899 1.00 0.00 C ATOM 760 O VAL A 54 6.259 4.280 6.911 1.00 0.00 O ATOM 761 CB VAL A 54 6.551 4.957 3.811 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.671 3.952 3.523 1.00 0.00 C ATOM 763 CG2 VAL A 54 6.023 5.512 2.493 1.00 0.00 C ATOM 0 H VAL A 54 4.655 5.903 5.846 1.00 0.00 H new ATOM 0 HA VAL A 54 4.888 3.588 4.040 1.00 0.00 H new ATOM 0 HB VAL A 54 6.965 5.769 4.409 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.450 4.434 2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.095 3.600 4.464 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.266 3.105 2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.847 5.943 1.924 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.565 4.708 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.279 6.283 2.695 1.00 0.00 H new ATOM 773 N ASP A 55 6.131 2.314 5.788 1.00 0.00 N ATOM 774 CA ASP A 55 6.686 1.486 6.856 1.00 0.00 C ATOM 775 C ASP A 55 7.911 0.716 6.342 1.00 0.00 C ATOM 776 O ASP A 55 7.819 -0.461 5.968 1.00 0.00 O ATOM 777 CB ASP A 55 5.615 0.524 7.393 1.00 0.00 C ATOM 778 CG ASP A 55 4.836 1.116 8.552 1.00 0.00 C ATOM 779 OD1 ASP A 55 5.441 1.334 9.622 1.00 0.00 O ATOM 780 OD2 ASP A 55 3.622 1.360 8.388 1.00 0.00 O1- ATOM 0 H ASP A 55 5.878 1.789 4.951 1.00 0.00 H new ATOM 0 HA ASP A 55 7.006 2.128 7.677 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.926 0.267 6.589 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.091 -0.403 7.714 1.00 0.00 H new ATOM 785 N SER A 56 9.063 1.403 6.317 1.00 0.00 N ATOM 786 CA SER A 56 10.328 0.817 5.843 1.00 0.00 C ATOM 787 C SER A 56 10.961 -0.133 6.873 1.00 0.00 C ATOM 788 O SER A 56 11.949 -0.811 6.571 1.00 0.00 O ATOM 789 CB SER A 56 11.316 1.933 5.488 1.00 0.00 C ATOM 790 OG SER A 56 10.723 2.886 4.621 1.00 0.00 O ATOM 0 H SER A 56 9.145 2.373 6.622 1.00 0.00 H new ATOM 0 HA SER A 56 10.098 0.225 4.957 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.654 2.427 6.399 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.198 1.504 5.012 1.00 0.00 H new ATOM 0 HG SER A 56 11.374 3.588 4.412 1.00 0.00 H new ATOM 796 N ALA A 57 10.380 -0.182 8.080 1.00 0.00 N ATOM 797 CA ALA A 57 10.875 -1.049 9.154 1.00 0.00 C ATOM 798 C ALA A 57 10.194 -2.419 9.126 1.00 0.00 C ATOM 799 O ALA A 57 10.845 -3.445 9.346 1.00 0.00 O ATOM 800 CB ALA A 57 10.672 -0.382 10.507 1.00 0.00 C ATOM 0 H ALA A 57 9.563 0.372 8.336 1.00 0.00 H new ATOM 0 HA ALA A 57 11.942 -1.205 8.993 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.044 -1.037 11.295 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.216 0.562 10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.610 -0.193 10.664 1.00 0.00 H new ATOM 806 N ARG A 58 8.885 -2.421 8.850 1.00 0.00 N ATOM 807 CA ARG A 58 8.098 -3.655 8.783 1.00 0.00 C ATOM 808 C ARG A 58 7.799 -4.054 7.330 1.00 0.00 C ATOM 809 O ARG A 58 7.112 -5.051 7.081 1.00 0.00 O ATOM 810 CB ARG A 58 6.789 -3.480 9.562 1.00 0.00 C ATOM 811 CG ARG A 58 6.887 -3.887 11.027 1.00 0.00 C ATOM 812 CD ARG A 58 6.419 -5.318 11.241 1.00 0.00 C ATOM 813 NE ARG A 58 6.638 -5.771 12.619 1.00 0.00 N ATOM 814 CZ ARG A 58 6.286 -6.975 13.091 1.00 0.00 C ATOM 815 NH1 ARG A 58 5.695 -7.876 12.308 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 6.530 -7.279 14.359 1.00 0.00 N ATOM 0 H ARG A 58 8.346 -1.574 8.668 1.00 0.00 H new ATOM 0 HA ARG A 58 8.685 -4.455 9.233 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.479 -2.437 9.504 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.009 -4.071 9.082 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.918 -3.786 11.365 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.285 -3.211 11.634 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.359 -5.392 11.000 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.949 -5.978 10.554 1.00 0.00 H new ATOM 0 HE ARG A 58 7.091 -5.123 13.264 1.00 0.00 H new ATOM 0 HH11 ARG A 58 5.503 -7.655 11.331 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.435 -8.787 12.685 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.983 -6.598 14.969 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.265 -8.194 14.724 1.00 0.00 H new ATOM 830 N GLU A 59 8.335 -3.269 6.367 1.00 0.00 N ATOM 831 CA GLU A 59 8.148 -3.502 4.916 1.00 0.00 C ATOM 832 C GLU A 59 6.666 -3.398 4.512 1.00 0.00 C ATOM 833 O GLU A 59 6.112 -4.288 3.851 1.00 0.00 O ATOM 834 CB GLU A 59 8.748 -4.858 4.485 1.00 0.00 C ATOM 835 CG GLU A 59 10.263 -4.834 4.340 1.00 0.00 C ATOM 836 CD GLU A 59 10.708 -4.485 2.932 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.524 -5.323 2.025 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.241 -3.372 2.738 1.00 0.00 O1- ATOM 0 H GLU A 59 8.911 -2.454 6.575 1.00 0.00 H new ATOM 0 HA GLU A 59 8.687 -2.715 4.389 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.473 -5.617 5.218 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.305 -5.157 3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.680 -4.109 5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.666 -5.809 4.614 1.00 0.00 H new ATOM 845 N VAL A 60 6.036 -2.289 4.922 1.00 0.00 N ATOM 846 CA VAL A 60 4.619 -2.023 4.629 1.00 0.00 C ATOM 847 C VAL A 60 4.418 -0.546 4.240 1.00 0.00 C ATOM 848 O VAL A 60 5.338 0.262 4.367 1.00 0.00 O ATOM 849 CB VAL A 60 3.681 -2.354 5.836 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.298 -2.754 5.351 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.244 -3.445 6.747 1.00 0.00 C ATOM 0 H VAL A 60 6.490 -1.554 5.463 1.00 0.00 H new ATOM 0 HA VAL A 60 4.350 -2.677 3.799 1.00 0.00 H new ATOM 0 HB VAL A 60 3.612 -1.441 6.427 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.663 -2.980 6.208 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.861 -1.934 4.781 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.376 -3.636 4.715 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.549 -3.630 7.566 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.382 -4.362 6.174 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.203 -3.122 7.152 1.00 0.00 H new ATOM 861 N CYS A 61 3.213 -0.216 3.735 1.00 0.00 N ATOM 862 CA CYS A 61 2.863 1.161 3.342 1.00 0.00 C ATOM 863 C CYS A 61 1.370 1.385 3.439 1.00 0.00 C ATOM 864 O CYS A 61 0.578 0.479 3.159 1.00 0.00 O ATOM 865 CB CYS A 61 3.272 1.495 1.897 1.00 0.00 C ATOM 866 SG CYS A 61 4.373 0.312 1.112 1.00 0.00 S ATOM 0 H CYS A 61 2.462 -0.890 3.589 1.00 0.00 H new ATOM 0 HA CYS A 61 3.410 1.805 4.031 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.369 1.581 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.754 2.473 1.891 1.00 0.00 H new ATOM 0 HG CYS A 61 5.134 -0.236 2.012 1.00 0.00 H new ATOM 872 N LEU A 62 0.994 2.598 3.842 1.00 0.00 N ATOM 873 CA LEU A 62 -0.405 2.977 3.907 1.00 0.00 C ATOM 874 C LEU A 62 -0.708 3.849 2.708 1.00 0.00 C ATOM 875 O LEU A 62 -0.026 4.850 2.472 1.00 0.00 O ATOM 876 CB LEU A 62 -0.757 3.717 5.206 1.00 0.00 C ATOM 877 CG LEU A 62 -2.122 3.363 5.855 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.223 3.125 4.811 1.00 0.00 C ATOM 879 CD2 LEU A 62 -1.980 2.152 6.767 1.00 0.00 C ATOM 0 H LEU A 62 1.644 3.331 4.127 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.012 2.072 3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.029 3.520 5.935 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.743 4.788 5.004 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.427 4.224 6.450 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.157 2.881 5.317 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.359 4.026 4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.936 2.299 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.946 1.918 7.214 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.632 1.298 6.186 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.260 2.372 7.555 1.00 0.00 H new ATOM 891 N VAL A 63 -1.723 3.456 1.954 1.00 0.00 N ATOM 892 CA VAL A 63 -2.092 4.170 0.742 1.00 0.00 C ATOM 893 C VAL A 63 -3.585 4.489 0.714 1.00 0.00 C ATOM 894 O VAL A 63 -4.414 3.699 1.178 1.00 0.00 O ATOM 895 CB VAL A 63 -1.652 3.370 -0.540 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.007 2.038 -0.181 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.796 3.140 -1.513 1.00 0.00 C ATOM 0 H VAL A 63 -2.306 2.645 2.161 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.558 5.120 0.741 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.913 3.998 -1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.717 1.516 -1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.123 2.215 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.718 1.428 0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.432 2.584 -2.377 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.584 2.571 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.193 4.101 -1.841 1.00 0.00 H new ATOM 907 N GLN A 64 -3.901 5.664 0.162 1.00 0.00 N ATOM 908 CA GLN A 64 -5.278 6.118 0.008 1.00 0.00 C ATOM 909 C GLN A 64 -5.755 5.710 -1.386 1.00 0.00 C ATOM 910 O GLN A 64 -5.012 5.853 -2.361 1.00 0.00 O ATOM 911 CB GLN A 64 -5.383 7.639 0.190 1.00 0.00 C ATOM 912 CG GLN A 64 -6.785 8.135 0.554 1.00 0.00 C ATOM 913 CD GLN A 64 -6.797 9.006 1.796 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.207 10.087 1.818 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.474 8.539 2.839 1.00 0.00 N ATOM 0 H GLN A 64 -3.207 6.324 -0.189 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.905 5.660 0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.687 7.949 0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.066 8.126 -0.732 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.195 8.699 -0.284 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.439 7.277 0.711 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -7.948 7.638 2.777 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.520 9.081 3.702 1.00 0.00 H new ATOM 924 N PHE A 65 -6.981 5.216 -1.474 1.00 0.00 N ATOM 925 CA PHE A 65 -7.523 4.734 -2.738 1.00 0.00 C ATOM 926 C PHE A 65 -8.562 5.679 -3.337 1.00 0.00 C ATOM 927 O PHE A 65 -9.074 6.571 -2.653 1.00 0.00 O ATOM 928 CB PHE A 65 -8.087 3.330 -2.511 1.00 0.00 C ATOM 929 CG PHE A 65 -7.014 2.339 -2.133 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.546 2.246 -0.829 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.455 1.527 -3.091 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.546 1.354 -0.501 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.456 0.634 -2.770 1.00 0.00 C ATOM 934 CZ PHE A 65 -5.003 0.546 -1.475 1.00 0.00 C ATOM 0 H PHE A 65 -7.621 5.138 -0.684 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.722 4.696 -3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.840 3.366 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.589 2.991 -3.417 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.969 2.879 -0.063 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.804 1.590 -4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.190 1.290 0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -5.029 0.003 -3.536 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.222 -0.156 -1.222 1.00 0.00 H new ATOM 944 N GLU A 66 -8.859 5.464 -4.636 1.00 0.00 N ATOM 945 CA GLU A 66 -9.821 6.280 -5.402 1.00 0.00 C ATOM 946 C GLU A 66 -11.182 6.393 -4.709 1.00 0.00 C ATOM 947 O GLU A 66 -11.751 7.486 -4.639 1.00 0.00 O ATOM 948 CB GLU A 66 -10.012 5.688 -6.802 1.00 0.00 C ATOM 949 CG GLU A 66 -10.139 6.728 -7.910 1.00 0.00 C ATOM 950 CD GLU A 66 -11.531 7.328 -8.008 1.00 0.00 C ATOM 951 OE1 GLU A 66 -11.868 8.186 -7.166 1.00 0.00 O ATOM 952 OE2 GLU A 66 -12.281 6.942 -8.930 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.435 4.715 -5.184 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.402 7.284 -5.469 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.168 5.036 -7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.906 5.064 -6.801 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -9.417 7.526 -7.735 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -9.880 6.268 -8.864 1.00 0.00 H new ATOM 959 N ASP A 67 -11.698 5.263 -4.198 1.00 0.00 N ATOM 960 CA ASP A 67 -12.993 5.254 -3.516 1.00 0.00 C ATOM 961 C ASP A 67 -12.853 5.635 -2.016 1.00 0.00 C ATOM 962 O ASP A 67 -13.606 5.155 -1.158 1.00 0.00 O ATOM 963 CB ASP A 67 -13.655 3.881 -3.731 1.00 0.00 C ATOM 964 CG ASP A 67 -15.108 3.821 -3.281 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.959 4.456 -3.937 1.00 0.00 O ATOM 966 OD2 ASP A 67 -15.389 3.138 -2.273 1.00 0.00 O1- ATOM 0 H ASP A 67 -11.239 4.353 -4.246 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.642 6.017 -3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.601 3.624 -4.789 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.086 3.125 -3.190 1.00 0.00 H new ATOM 971 N ASP A 68 -11.875 6.529 -1.721 1.00 0.00 N ATOM 972 CA ASP A 68 -11.598 7.054 -0.360 1.00 0.00 C ATOM 973 C ASP A 68 -11.427 5.949 0.702 1.00 0.00 C ATOM 974 O ASP A 68 -12.162 5.900 1.698 1.00 0.00 O ATOM 975 CB ASP A 68 -12.686 8.060 0.066 1.00 0.00 C ATOM 976 CG ASP A 68 -12.526 9.404 -0.616 1.00 0.00 C ATOM 977 OD1 ASP A 68 -11.613 10.163 -0.225 1.00 0.00 O ATOM 978 OD2 ASP A 68 -13.313 9.698 -1.540 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.249 6.910 -2.431 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.638 7.567 -0.419 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.668 7.650 -0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.648 8.197 1.147 1.00 0.00 H new ATOM 983 N SER A 69 -10.452 5.065 0.475 1.00 0.00 N ATOM 984 CA SER A 69 -10.175 3.973 1.408 1.00 0.00 C ATOM 985 C SER A 69 -8.728 3.990 1.873 1.00 0.00 C ATOM 986 O SER A 69 -7.808 4.074 1.058 1.00 0.00 O ATOM 987 CB SER A 69 -10.482 2.613 0.769 1.00 0.00 C ATOM 988 OG SER A 69 -10.990 1.706 1.732 1.00 0.00 O ATOM 0 H SER A 69 -9.844 5.085 -0.344 1.00 0.00 H new ATOM 0 HA SER A 69 -10.824 4.122 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.207 2.740 -0.035 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.576 2.204 0.321 1.00 0.00 H new ATOM 0 HG SER A 69 -11.181 0.846 1.303 1.00 0.00 H new ATOM 994 N GLN A 70 -8.541 3.935 3.196 1.00 0.00 N ATOM 995 CA GLN A 70 -7.208 3.875 3.782 1.00 0.00 C ATOM 996 C GLN A 70 -6.914 2.414 4.098 1.00 0.00 C ATOM 997 O GLN A 70 -7.280 1.895 5.161 1.00 0.00 O ATOM 998 CB GLN A 70 -7.105 4.756 5.035 1.00 0.00 C ATOM 999 CG GLN A 70 -6.473 6.118 4.773 1.00 0.00 C ATOM 1000 CD GLN A 70 -4.956 6.074 4.730 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.293 6.087 5.766 1.00 0.00 O ATOM 1002 NE2 GLN A 70 -4.401 6.024 3.524 1.00 0.00 N ATOM 0 H GLN A 70 -9.300 3.931 3.877 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.469 4.263 3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.102 4.901 5.450 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.519 4.232 5.790 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.846 6.508 3.826 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.788 6.813 5.551 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -4.990 6.015 2.691 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.386 5.995 3.431 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.262 1.760 3.143 1.00 0.00 N ATOM 1012 CA PHE A 71 -5.959 0.341 3.241 1.00 0.00 C ATOM 1013 C PHE A 71 -4.456 0.097 3.256 1.00 0.00 C ATOM 1014 O PHE A 71 -3.733 0.558 2.367 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.633 -0.372 2.052 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.945 -1.085 2.344 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.704 -0.828 3.488 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.422 -2.020 1.442 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -9.893 -1.493 3.715 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.613 -2.687 1.666 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.347 -2.424 2.804 1.00 0.00 C ATOM 0 H PHE A 71 -5.931 2.198 2.284 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.345 -0.058 4.179 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.812 0.365 1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.931 -1.101 1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.356 -0.099 4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.855 -2.233 0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.467 -1.284 4.606 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.968 -3.413 0.950 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.276 -2.946 2.981 1.00 0.00 H new ATOM 1031 N LEU A 72 -3.998 -0.638 4.284 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.575 -0.966 4.449 1.00 0.00 C ATOM 1033 C LEU A 72 -2.172 -2.068 3.487 1.00 0.00 C ATOM 1034 O LEU A 72 -2.834 -3.106 3.393 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.210 -1.402 5.899 1.00 0.00 C ATOM 1036 CG LEU A 72 -3.311 -2.013 6.802 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -4.322 -0.954 7.212 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -4.003 -3.203 6.138 1.00 0.00 C ATOM 0 H LEU A 72 -4.598 -1.017 5.016 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.027 -0.049 4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.401 -2.129 5.830 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.810 -0.528 6.414 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.822 -2.388 7.701 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -5.085 -1.406 7.845 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -3.816 -0.162 7.763 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.791 -0.534 6.322 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -4.767 -3.599 6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -4.468 -2.880 5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -3.268 -3.980 5.926 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.092 -1.820 2.771 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.585 -2.789 1.788 1.00 0.00 C ATOM 1052 C VAL A 73 0.890 -3.106 1.998 1.00 0.00 C ATOM 1053 O VAL A 73 1.667 -2.262 2.451 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.781 -2.322 0.316 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -1.021 -3.519 -0.601 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.914 -1.303 0.183 1.00 0.00 C ATOM 0 H VAL A 73 -0.543 -0.963 2.843 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.180 -3.687 1.955 1.00 0.00 H new ATOM 0 HB VAL A 73 0.139 -1.824 0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.156 -3.171 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.163 -4.190 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.916 -4.051 -0.278 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.015 -1.005 -0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.847 -1.750 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.688 -0.426 0.790 1.00 0.00 H new ATOM 1066 N LEU A 74 1.252 -4.343 1.632 1.00 0.00 N ATOM 1067 CA LEU A 74 2.624 -4.839 1.738 1.00 0.00 C ATOM 1068 C LEU A 74 3.393 -4.539 0.459 1.00 0.00 C ATOM 1069 O LEU A 74 2.812 -4.534 -0.629 1.00 0.00 O ATOM 1070 CB LEU A 74 2.647 -6.370 1.978 1.00 0.00 C ATOM 1071 CG LEU A 74 1.903 -6.942 3.214 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.257 -6.201 4.494 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.391 -6.953 3.001 1.00 0.00 C ATOM 0 H LEU A 74 0.597 -5.027 1.253 1.00 0.00 H new ATOM 0 HA LEU A 74 3.091 -4.335 2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.232 -6.850 1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.690 -6.678 2.049 1.00 0.00 H new ATOM 0 HG LEU A 74 2.240 -7.972 3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.711 -6.638 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.328 -6.283 4.677 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.985 -5.150 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -0.098 -7.360 3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.041 -5.935 2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.150 -7.572 2.137 1.00 0.00 H new ATOM 1085 N TRP A 75 4.710 -4.322 0.592 1.00 0.00 N ATOM 1086 CA TRP A 75 5.590 -4.033 -0.565 1.00 0.00 C ATOM 1087 C TRP A 75 5.583 -5.185 -1.585 1.00 0.00 C ATOM 1088 O TRP A 75 6.033 -5.020 -2.722 1.00 0.00 O ATOM 1089 CB TRP A 75 7.037 -3.748 -0.105 1.00 0.00 C ATOM 1090 CG TRP A 75 7.202 -2.558 0.817 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.246 -1.989 1.613 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.406 -1.801 1.050 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.768 -0.930 2.304 1.00 0.00 N ATOM 1094 CE2 TRP A 75 8.089 -0.794 1.983 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.718 -1.872 0.562 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 9.027 0.129 2.436 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.648 -0.953 1.016 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.298 0.035 1.945 1.00 0.00 C ATOM 0 H TRP A 75 5.196 -4.340 1.489 1.00 0.00 H new ATOM 0 HA TRP A 75 5.193 -3.142 -1.052 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.421 -4.634 0.401 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.657 -3.591 -0.988 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.223 -2.328 1.686 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.253 -0.337 2.955 1.00 0.00 H new ATOM 0 HE3 TRP A 75 9.998 -2.630 -0.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.759 0.893 3.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.662 -0.999 0.647 1.00 0.00 H new ATOM 0 HH2 TRP A 75 11.048 0.736 2.280 1.00 0.00 H new ATOM 1109 N LYS A 76 5.062 -6.346 -1.153 1.00 0.00 N ATOM 1110 CA LYS A 76 4.959 -7.545 -1.999 1.00 0.00 C ATOM 1111 C LYS A 76 3.724 -7.469 -2.907 1.00 0.00 C ATOM 1112 O LYS A 76 3.773 -7.875 -4.072 1.00 0.00 O ATOM 1113 CB LYS A 76 4.877 -8.808 -1.128 1.00 0.00 C ATOM 1114 CG LYS A 76 6.081 -9.022 -0.222 1.00 0.00 C ATOM 1115 CD LYS A 76 5.806 -10.089 0.833 1.00 0.00 C ATOM 1116 CE LYS A 76 5.586 -9.479 2.212 1.00 0.00 C ATOM 1117 NZ LYS A 76 6.871 -9.102 2.867 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.701 -6.479 -0.208 1.00 0.00 H new ATOM 0 HA LYS A 76 5.852 -7.593 -2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.979 -8.753 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.766 -9.677 -1.777 1.00 0.00 H new ATOM 0 HG2 LYS A 76 6.942 -9.316 -0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 76 6.340 -8.083 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.926 -10.665 0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.644 -10.785 0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.953 -8.597 2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 76 5.053 -10.191 2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.676 -8.691 3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.466 -9.948 2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 7.369 -8.403 2.279 1.00 0.00 H new ATOM 1131 N ASP A 77 2.624 -6.941 -2.350 1.00 0.00 N ATOM 1132 CA ASP A 77 1.356 -6.790 -3.076 1.00 0.00 C ATOM 1133 C ASP A 77 1.259 -5.436 -3.791 1.00 0.00 C ATOM 1134 O ASP A 77 0.277 -5.168 -4.495 1.00 0.00 O ATOM 1135 CB ASP A 77 0.179 -6.941 -2.106 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.418 -8.335 -2.131 1.00 0.00 C ATOM 1137 OD1 ASP A 77 -1.130 -8.658 -3.105 1.00 0.00 O1- ATOM 1138 OD2 ASP A 77 -0.175 -9.102 -1.177 1.00 0.00 O ATOM 0 H ASP A 77 2.589 -6.608 -1.387 1.00 0.00 H new ATOM 0 HA ASP A 77 1.319 -7.572 -3.835 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.514 -6.711 -1.095 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.593 -6.214 -2.360 1.00 0.00 H new ATOM 1143 N ILE A 78 2.284 -4.594 -3.618 1.00 0.00 N ATOM 1144 CA ILE A 78 2.305 -3.263 -4.227 1.00 0.00 C ATOM 1145 C ILE A 78 3.127 -3.249 -5.522 1.00 0.00 C ATOM 1146 O ILE A 78 4.203 -3.851 -5.600 1.00 0.00 O ATOM 1147 CB ILE A 78 2.836 -2.189 -3.230 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.876 -2.084 -2.032 1.00 0.00 C ATOM 1149 CG2 ILE A 78 2.989 -0.823 -3.908 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.488 -1.486 -0.788 1.00 0.00 C ATOM 0 H ILE A 78 3.110 -4.813 -3.060 1.00 0.00 H new ATOM 0 HA ILE A 78 1.275 -3.011 -4.480 1.00 0.00 H new ATOM 0 HB ILE A 78 3.822 -2.498 -2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.016 -1.481 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.502 -3.080 -1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.361 -0.097 -3.185 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.694 -0.904 -4.736 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.021 -0.494 -4.287 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.740 -1.451 0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.330 -2.099 -0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.836 -0.476 -1.003 1.00 0.00 H new ATOM 1162 N SER A 79 2.586 -2.550 -6.525 1.00 0.00 N ATOM 1163 CA SER A 79 3.229 -2.394 -7.828 1.00 0.00 C ATOM 1164 C SER A 79 3.220 -0.908 -8.228 1.00 0.00 C ATOM 1165 O SER A 79 2.159 -0.374 -8.562 1.00 0.00 O ATOM 1166 CB SER A 79 2.508 -3.240 -8.889 1.00 0.00 C ATOM 1167 OG SER A 79 3.430 -4.004 -9.645 1.00 0.00 O ATOM 0 H SER A 79 1.686 -2.076 -6.453 1.00 0.00 H new ATOM 0 HA SER A 79 4.260 -2.741 -7.762 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.792 -3.904 -8.404 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.940 -2.589 -9.553 1.00 0.00 H new ATOM 0 HG SER A 79 2.946 -4.535 -10.312 1.00 0.00 H new ATOM 1173 N PRO A 80 4.389 -0.189 -8.182 1.00 0.00 N ATOM 1174 CA PRO A 80 4.452 1.246 -8.550 1.00 0.00 C ATOM 1175 C PRO A 80 3.858 1.538 -9.933 1.00 0.00 C ATOM 1176 O PRO A 80 4.290 0.969 -10.943 1.00 0.00 O ATOM 1177 CB PRO A 80 5.952 1.557 -8.520 1.00 0.00 C ATOM 1178 CG PRO A 80 6.511 0.576 -7.553 1.00 0.00 C ATOM 1179 CD PRO A 80 5.721 -0.687 -7.756 1.00 0.00 C ATOM 0 HA PRO A 80 3.863 1.862 -7.870 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.402 1.444 -9.506 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.139 2.582 -8.200 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.573 0.408 -7.735 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.416 0.937 -6.529 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.173 -1.327 -8.514 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.657 -1.274 -6.840 1.00 0.00 H new ATOM 1187 N ALA A 81 2.855 2.428 -9.954 1.00 0.00 N ATOM 1188 CA ALA A 81 2.157 2.816 -11.186 1.00 0.00 C ATOM 1189 C ALA A 81 3.042 3.665 -12.107 1.00 0.00 C ATOM 1190 O ALA A 81 3.266 3.299 -13.264 1.00 0.00 O ATOM 1191 CB ALA A 81 0.874 3.567 -10.838 1.00 0.00 C ATOM 0 H ALA A 81 2.506 2.898 -9.118 1.00 0.00 H new ATOM 0 HA ALA A 81 1.909 1.905 -11.730 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.360 3.853 -11.755 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.225 2.923 -10.244 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.120 4.462 -10.266 1.00 0.00 H new