USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=10 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= 0.124 K(o=0.12,f=-2.7!) USER MOD Single : A 42 THR OG1 : rot -23:sc= 0.924 USER MOD Single : A 47 TYR OH : rot 125:sc= 1.44 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -41:sc= 0.084 USER MOD Single : A 61 CYS SG : rot 107:sc= -12.8! USER MOD Single : A 64 GLN :FLIP amide:sc= -0.931 F(o=-1.8!,f=-0.93) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN :FLIP amide:sc= -1.1 F(o=-1.8,f=-1.1) USER MOD Single : A 76 LYS NZ :NH3+ -161:sc= -0.0135 (180deg=-0.131) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 8.836 3.267 -1.950 1.00 0.00 N ATOM 376 CA LEU A 31 7.590 3.649 -1.283 1.00 0.00 C ATOM 377 C LEU A 31 7.722 5.032 -0.639 1.00 0.00 C ATOM 378 O LEU A 31 8.530 5.229 0.276 1.00 0.00 O ATOM 379 CB LEU A 31 7.232 2.588 -0.222 1.00 0.00 C ATOM 380 CG LEU A 31 6.348 1.395 -0.674 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.129 1.859 -1.454 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.140 0.379 -1.488 1.00 0.00 C ATOM 0 HA LEU A 31 6.791 3.701 -2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.162 2.185 0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.723 3.092 0.600 1.00 0.00 H new ATOM 0 HG LEU A 31 6.002 0.905 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.537 0.994 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.524 2.515 -0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.451 2.402 -2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.485 -0.440 -1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.544 0.861 -2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.959 -0.012 -0.884 1.00 0.00 H new ATOM 394 N TRP A 32 6.927 5.985 -1.141 1.00 0.00 N ATOM 395 CA TRP A 32 6.943 7.370 -0.646 1.00 0.00 C ATOM 396 C TRP A 32 5.542 7.986 -0.705 1.00 0.00 C ATOM 397 O TRP A 32 4.700 7.541 -1.488 1.00 0.00 O ATOM 398 CB TRP A 32 7.957 8.220 -1.453 1.00 0.00 C ATOM 399 CG TRP A 32 7.621 8.400 -2.913 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.677 7.449 -3.890 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.181 9.609 -3.554 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.290 7.986 -5.093 1.00 0.00 N ATOM 403 CE2 TRP A 32 6.985 9.309 -4.915 1.00 0.00 C ATOM 404 CE3 TRP A 32 6.930 10.916 -3.112 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.553 10.261 -5.835 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.503 11.858 -4.026 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.318 11.528 -5.374 1.00 0.00 C ATOM 0 H TRP A 32 6.260 5.822 -1.895 1.00 0.00 H new ATOM 0 HA TRP A 32 7.259 7.359 0.397 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.033 9.204 -0.990 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.940 7.755 -1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.981 6.424 -3.739 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.238 7.480 -5.977 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.068 11.181 -2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.409 10.008 -6.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.308 12.868 -3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 32 5.983 12.289 -6.064 1.00 0.00 H new ATOM 418 N GLU A 33 5.310 9.032 0.108 1.00 0.00 N ATOM 419 CA GLU A 33 4.009 9.719 0.161 1.00 0.00 C ATOM 420 C GLU A 33 3.660 10.376 -1.182 1.00 0.00 C ATOM 421 O GLU A 33 4.353 11.292 -1.639 1.00 0.00 O ATOM 422 CB GLU A 33 4.009 10.768 1.279 1.00 0.00 C ATOM 423 CG GLU A 33 3.745 10.186 2.658 1.00 0.00 C ATOM 424 CD GLU A 33 3.622 11.254 3.727 1.00 0.00 C ATOM 425 OE1 GLU A 33 2.534 11.856 3.845 1.00 0.00 O1- ATOM 426 OE2 GLU A 33 4.616 11.490 4.448 1.00 0.00 O ATOM 0 H GLU A 33 6.010 9.421 0.739 1.00 0.00 H new ATOM 0 HA GLU A 33 3.247 8.969 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.972 11.278 1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.251 11.520 1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.828 9.597 2.630 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.554 9.504 2.922 1.00 0.00 H new ATOM 433 N GLY A 34 2.581 9.884 -1.800 1.00 0.00 N ATOM 434 CA GLY A 34 2.134 10.392 -3.087 1.00 0.00 C ATOM 435 C GLY A 34 2.616 9.531 -4.240 1.00 0.00 C ATOM 436 O GLY A 34 2.767 10.019 -5.364 1.00 0.00 O ATOM 0 H GLY A 34 2.004 9.132 -1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.045 10.437 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.497 11.411 -3.220 1.00 0.00 H new ATOM 440 N GLN A 35 2.856 8.244 -3.953 1.00 0.00 N ATOM 441 CA GLN A 35 3.321 7.292 -4.952 1.00 0.00 C ATOM 442 C GLN A 35 2.147 6.438 -5.423 1.00 0.00 C ATOM 443 O GLN A 35 1.501 5.766 -4.612 1.00 0.00 O ATOM 444 CB GLN A 35 4.464 6.427 -4.351 1.00 0.00 C ATOM 445 CG GLN A 35 4.583 4.995 -4.901 1.00 0.00 C ATOM 446 CD GLN A 35 5.907 4.705 -5.592 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.521 5.580 -6.207 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.346 3.454 -5.500 1.00 0.00 N ATOM 0 H GLN A 35 2.732 7.842 -3.024 1.00 0.00 H new ATOM 0 HA GLN A 35 3.722 7.817 -5.819 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.410 6.941 -4.521 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.322 6.370 -3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.451 4.290 -4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.771 4.819 -5.606 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.807 2.761 -4.981 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.222 3.187 -5.948 1.00 0.00 H new ATOM 457 N ASP A 36 1.871 6.473 -6.736 1.00 0.00 N ATOM 458 CA ASP A 36 0.783 5.674 -7.309 1.00 0.00 C ATOM 459 C ASP A 36 1.203 4.209 -7.326 1.00 0.00 C ATOM 460 O ASP A 36 2.111 3.808 -8.064 1.00 0.00 O ATOM 461 CB ASP A 36 0.400 6.156 -8.714 1.00 0.00 C ATOM 462 CG ASP A 36 -0.230 7.536 -8.708 1.00 0.00 C ATOM 463 OD1 ASP A 36 -1.406 7.649 -8.305 1.00 0.00 O ATOM 464 OD2 ASP A 36 0.454 8.502 -9.106 1.00 0.00 O1- ATOM 0 H ASP A 36 2.382 7.040 -7.413 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.105 5.792 -6.688 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.289 6.170 -9.344 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.296 5.445 -9.160 1.00 0.00 H new ATOM 469 N VAL A 37 0.532 3.433 -6.488 1.00 0.00 N ATOM 470 CA VAL A 37 0.827 2.019 -6.312 1.00 0.00 C ATOM 471 C VAL A 37 -0.311 1.118 -6.771 1.00 0.00 C ATOM 472 O VAL A 37 -1.432 1.576 -7.018 1.00 0.00 O ATOM 473 CB VAL A 37 1.119 1.694 -4.815 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.448 2.298 -4.384 1.00 0.00 C ATOM 475 CG2 VAL A 37 -0.027 2.150 -3.885 1.00 0.00 C ATOM 0 H VAL A 37 -0.237 3.769 -5.908 1.00 0.00 H new ATOM 0 HA VAL A 37 1.703 1.822 -6.929 1.00 0.00 H new ATOM 0 HB VAL A 37 1.186 0.610 -4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.633 2.060 -3.337 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.250 1.887 -4.997 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.414 3.380 -4.509 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.222 1.902 -2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.163 3.228 -3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.949 1.642 -4.168 1.00 0.00 H new ATOM 485 N LEU A 38 0.015 -0.166 -6.875 1.00 0.00 N ATOM 486 CA LEU A 38 -0.939 -1.184 -7.247 1.00 0.00 C ATOM 487 C LEU A 38 -0.999 -2.212 -6.138 1.00 0.00 C ATOM 488 O LEU A 38 -0.121 -3.075 -6.001 1.00 0.00 O ATOM 489 CB LEU A 38 -0.553 -1.806 -8.590 1.00 0.00 C ATOM 490 CG LEU A 38 -0.701 -0.870 -9.796 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.026 -1.436 -11.004 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.171 -0.635 -10.110 1.00 0.00 C ATOM 0 H LEU A 38 0.955 -0.523 -6.701 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.931 -0.751 -7.375 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.482 -2.144 -8.534 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.169 -2.690 -8.756 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.248 0.090 -9.547 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.091 -0.758 -11.849 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.085 -1.548 -10.772 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.394 -2.409 -11.259 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.258 0.031 -10.968 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.651 -1.587 -10.339 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.659 -0.181 -9.248 1.00 0.00 H new ATOM 504 N ALA A 39 -2.050 -2.084 -5.338 1.00 0.00 N ATOM 505 CA ALA A 39 -2.284 -2.952 -4.201 1.00 0.00 C ATOM 506 C ALA A 39 -3.106 -4.167 -4.621 1.00 0.00 C ATOM 507 O ALA A 39 -4.315 -4.068 -4.864 1.00 0.00 O ATOM 508 CB ALA A 39 -2.980 -2.156 -3.106 1.00 0.00 C ATOM 0 H ALA A 39 -2.766 -1.369 -5.464 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.335 -3.322 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.160 -2.801 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.348 -1.320 -2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.931 -1.776 -3.480 1.00 0.00 H new ATOM 514 N ARG A 40 -2.426 -5.310 -4.721 1.00 0.00 N ATOM 515 CA ARG A 40 -3.053 -6.570 -5.120 1.00 0.00 C ATOM 516 C ARG A 40 -3.979 -7.095 -4.021 1.00 0.00 C ATOM 517 O ARG A 40 -3.545 -7.306 -2.882 1.00 0.00 O ATOM 518 CB ARG A 40 -1.971 -7.611 -5.423 1.00 0.00 C ATOM 519 CG ARG A 40 -2.201 -8.429 -6.695 1.00 0.00 C ATOM 520 CD ARG A 40 -3.194 -9.569 -6.484 1.00 0.00 C ATOM 521 NE ARG A 40 -2.952 -10.686 -7.405 1.00 0.00 N ATOM 522 CZ ARG A 40 -3.032 -11.982 -7.070 1.00 0.00 C ATOM 523 NH1 ARG A 40 -3.351 -12.355 -5.833 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 -2.789 -12.911 -7.985 1.00 0.00 N ATOM 0 H ARG A 40 -1.427 -5.388 -4.528 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.650 -6.388 -6.014 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.011 -7.102 -5.505 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.898 -8.295 -4.577 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.568 -7.773 -7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.250 -8.838 -7.037 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.124 -9.925 -5.456 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.209 -9.197 -6.624 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.705 -10.460 -8.369 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.540 -11.650 -5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.407 -13.346 -5.598 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.543 -12.638 -8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.848 -13.899 -7.737 1.00 0.00 H new ATOM 538 N TRP A 41 -5.252 -7.293 -4.370 1.00 0.00 N ATOM 539 CA TRP A 41 -6.246 -7.791 -3.416 1.00 0.00 C ATOM 540 C TRP A 41 -6.366 -9.321 -3.492 1.00 0.00 C ATOM 541 O TRP A 41 -6.005 -9.931 -4.503 1.00 0.00 O ATOM 542 CB TRP A 41 -7.602 -7.095 -3.640 1.00 0.00 C ATOM 543 CG TRP A 41 -8.547 -7.213 -2.466 1.00 0.00 C ATOM 544 CD1 TRP A 41 -9.773 -7.813 -2.464 1.00 0.00 C ATOM 545 CD2 TRP A 41 -8.342 -6.722 -1.127 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.342 -7.729 -1.216 1.00 0.00 N ATOM 547 CE2 TRP A 41 -9.484 -7.065 -0.379 1.00 0.00 C ATOM 548 CE3 TRP A 41 -7.305 -6.028 -0.489 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -9.619 -6.740 0.968 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -7.441 -5.708 0.848 1.00 0.00 C ATOM 551 CH2 TRP A 41 -8.590 -6.064 1.565 1.00 0.00 C ATOM 0 H TRP A 41 -5.619 -7.116 -5.305 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.912 -7.548 -2.407 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.428 -6.040 -3.851 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.078 -7.522 -4.523 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.230 -8.286 -3.320 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -11.255 -8.101 -0.955 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -6.415 -5.748 -1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -10.505 -7.012 1.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.647 -5.174 1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.665 -5.800 2.609 1.00 0.00 H new ATOM 562 N THR A 42 -6.880 -9.923 -2.406 1.00 0.00 N ATOM 563 CA THR A 42 -7.029 -11.387 -2.293 1.00 0.00 C ATOM 564 C THR A 42 -8.206 -11.958 -3.121 1.00 0.00 C ATOM 565 O THR A 42 -8.458 -13.167 -3.086 1.00 0.00 O ATOM 566 CB THR A 42 -7.146 -11.826 -0.796 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.255 -13.253 -0.699 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.335 -11.177 -0.079 1.00 0.00 C ATOM 0 H THR A 42 -7.203 -9.413 -1.584 1.00 0.00 H new ATOM 0 HA THR A 42 -6.120 -11.811 -2.721 1.00 0.00 H new ATOM 0 HB THR A 42 -6.236 -11.485 -0.302 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.598 -13.613 -1.543 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.366 -11.518 0.956 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.225 -10.093 -0.100 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.260 -11.458 -0.582 1.00 0.00 H new ATOM 576 N ASP A 43 -8.907 -11.092 -3.865 1.00 0.00 N ATOM 577 CA ASP A 43 -10.035 -11.526 -4.700 1.00 0.00 C ATOM 578 C ASP A 43 -9.574 -11.854 -6.131 1.00 0.00 C ATOM 579 O ASP A 43 -10.375 -12.286 -6.968 1.00 0.00 O ATOM 580 CB ASP A 43 -11.149 -10.452 -4.707 1.00 0.00 C ATOM 581 CG ASP A 43 -10.749 -9.131 -5.366 1.00 0.00 C ATOM 582 OD1 ASP A 43 -9.559 -8.755 -5.292 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -11.634 -8.477 -5.958 1.00 0.00 O ATOM 0 H ASP A 43 -8.714 -10.091 -3.906 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.444 -12.440 -4.269 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -12.020 -10.853 -5.225 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.452 -10.254 -3.679 1.00 0.00 H new ATOM 588 N GLY A 44 -8.275 -11.651 -6.387 1.00 0.00 N ATOM 589 CA GLY A 44 -7.707 -11.906 -7.702 1.00 0.00 C ATOM 590 C GLY A 44 -7.556 -10.638 -8.527 1.00 0.00 C ATOM 591 O GLY A 44 -6.842 -10.631 -9.533 1.00 0.00 O ATOM 0 H GLY A 44 -7.605 -11.311 -5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.732 -12.379 -7.587 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.342 -12.611 -8.238 1.00 0.00 H new ATOM 595 N LEU A 45 -8.234 -9.565 -8.094 1.00 0.00 N ATOM 596 CA LEU A 45 -8.192 -8.282 -8.782 1.00 0.00 C ATOM 597 C LEU A 45 -7.212 -7.318 -8.122 1.00 0.00 C ATOM 598 O LEU A 45 -6.969 -7.384 -6.914 1.00 0.00 O ATOM 599 CB LEU A 45 -9.599 -7.652 -8.817 1.00 0.00 C ATOM 600 CG LEU A 45 -10.432 -7.864 -10.105 1.00 0.00 C ATOM 601 CD1 LEU A 45 -9.759 -7.228 -11.315 1.00 0.00 C ATOM 602 CD2 LEU A 45 -10.700 -9.344 -10.359 1.00 0.00 C ATOM 0 H LEU A 45 -8.822 -9.569 -7.260 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.848 -8.466 -9.800 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.169 -8.048 -7.976 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.494 -6.579 -8.654 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.390 -7.368 -9.951 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.371 -7.396 -12.202 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.648 -6.157 -11.148 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.776 -7.676 -11.462 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.287 -9.456 -11.271 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.753 -9.871 -10.470 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.252 -9.763 -9.518 1.00 0.00 H new ATOM 614 N LEU A 46 -6.663 -6.425 -8.947 1.00 0.00 N ATOM 615 CA LEU A 46 -5.710 -5.405 -8.516 1.00 0.00 C ATOM 616 C LEU A 46 -6.447 -4.128 -8.075 1.00 0.00 C ATOM 617 O LEU A 46 -7.611 -3.925 -8.433 1.00 0.00 O ATOM 618 CB LEU A 46 -4.767 -5.106 -9.691 1.00 0.00 C ATOM 619 CG LEU A 46 -3.620 -4.131 -9.436 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.484 -4.791 -8.671 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.134 -3.609 -10.762 1.00 0.00 C ATOM 0 H LEU A 46 -6.871 -6.391 -9.945 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.138 -5.766 -7.661 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.339 -6.050 -10.029 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.366 -4.715 -10.513 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.981 -3.308 -8.819 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.686 -4.067 -8.508 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.852 -5.148 -7.709 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.098 -5.632 -9.247 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.314 -2.910 -10.599 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.786 -4.440 -11.375 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.950 -3.098 -11.273 1.00 0.00 H new ATOM 633 N TYR A 47 -5.744 -3.266 -7.326 1.00 0.00 N ATOM 634 CA TYR A 47 -6.310 -2.014 -6.816 1.00 0.00 C ATOM 635 C TYR A 47 -5.312 -0.873 -7.009 1.00 0.00 C ATOM 636 O TYR A 47 -4.118 -1.051 -6.763 1.00 0.00 O ATOM 637 CB TYR A 47 -6.634 -2.122 -5.307 1.00 0.00 C ATOM 638 CG TYR A 47 -7.827 -2.991 -4.880 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.718 -3.579 -5.785 1.00 0.00 C ATOM 640 CD2 TYR A 47 -8.060 -3.203 -3.525 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.786 -4.339 -5.349 1.00 0.00 C ATOM 642 CE2 TYR A 47 -9.125 -3.967 -3.087 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.985 -4.530 -4.003 1.00 0.00 C ATOM 644 OH TYR A 47 -11.048 -5.287 -3.568 1.00 0.00 O ATOM 0 H TYR A 47 -4.771 -3.418 -7.059 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.228 -1.818 -7.370 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.747 -2.504 -4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.805 -1.114 -4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.568 -3.436 -6.845 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.394 -2.761 -2.799 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.463 -4.782 -6.064 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.282 -4.122 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.722 -6.006 -2.987 1.00 0.00 H new ATOM 654 N LEU A 48 -5.802 0.289 -7.455 1.00 0.00 N ATOM 655 CA LEU A 48 -4.946 1.461 -7.647 1.00 0.00 C ATOM 656 C LEU A 48 -5.088 2.408 -6.461 1.00 0.00 C ATOM 657 O LEU A 48 -6.198 2.639 -5.971 1.00 0.00 O ATOM 658 CB LEU A 48 -5.281 2.184 -8.968 1.00 0.00 C ATOM 659 CG LEU A 48 -4.469 3.462 -9.276 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.068 3.127 -9.779 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.203 4.322 -10.293 1.00 0.00 C ATOM 0 H LEU A 48 -6.783 0.441 -7.689 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.910 1.126 -7.708 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.136 1.481 -9.788 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.339 2.446 -8.955 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.364 4.022 -8.347 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.525 4.049 -9.986 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.536 2.555 -9.019 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.141 2.537 -10.692 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.619 5.219 -10.500 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.341 3.757 -11.215 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.176 4.607 -9.894 1.00 0.00 H new ATOM 673 N GLY A 49 -3.954 2.946 -6.018 1.00 0.00 N ATOM 674 CA GLY A 49 -3.955 3.864 -4.885 1.00 0.00 C ATOM 675 C GLY A 49 -2.662 4.642 -4.738 1.00 0.00 C ATOM 676 O GLY A 49 -1.646 4.254 -5.296 1.00 0.00 O ATOM 0 H GLY A 49 -3.035 2.765 -6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.782 4.566 -4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.137 3.300 -3.970 1.00 0.00 H new ATOM 680 N THR A 50 -2.717 5.757 -4.000 1.00 0.00 N ATOM 681 CA THR A 50 -1.532 6.588 -3.752 1.00 0.00 C ATOM 682 C THR A 50 -1.086 6.427 -2.307 1.00 0.00 C ATOM 683 O THR A 50 -1.918 6.287 -1.410 1.00 0.00 O ATOM 684 CB THR A 50 -1.766 8.084 -4.059 1.00 0.00 C ATOM 685 OG1 THR A 50 -3.065 8.290 -4.637 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.694 8.603 -5.012 1.00 0.00 C ATOM 0 H THR A 50 -3.571 6.105 -3.563 1.00 0.00 H new ATOM 0 HA THR A 50 -0.755 6.241 -4.433 1.00 0.00 H new ATOM 0 HB THR A 50 -1.709 8.634 -3.119 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.193 9.244 -4.822 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.872 9.658 -5.219 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.288 8.483 -4.555 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.732 8.039 -5.944 1.00 0.00 H new ATOM 694 N ILE A 51 0.230 6.468 -2.085 1.00 0.00 N ATOM 695 CA ILE A 51 0.814 6.276 -0.748 1.00 0.00 C ATOM 696 C ILE A 51 0.586 7.469 0.184 1.00 0.00 C ATOM 697 O ILE A 51 1.048 8.580 -0.076 1.00 0.00 O ATOM 698 CB ILE A 51 2.339 5.937 -0.849 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.546 4.671 -1.716 1.00 0.00 C ATOM 700 CG2 ILE A 51 2.996 5.759 0.535 1.00 0.00 C ATOM 701 CD1 ILE A 51 1.978 3.393 -1.114 1.00 0.00 C ATOM 0 H ILE A 51 0.919 6.634 -2.818 1.00 0.00 H new ATOM 0 HA ILE A 51 0.291 5.430 -0.303 1.00 0.00 H new ATOM 0 HB ILE A 51 2.830 6.786 -1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.086 4.834 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.614 4.534 -1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.053 5.525 0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.894 6.681 1.107 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.506 4.945 1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.168 2.558 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.455 3.200 -0.153 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.903 3.505 -0.969 1.00 0.00 H new ATOM 713 N LYS A 52 -0.142 7.199 1.268 1.00 0.00 N ATOM 714 CA LYS A 52 -0.430 8.203 2.292 1.00 0.00 C ATOM 715 C LYS A 52 0.541 8.066 3.469 1.00 0.00 C ATOM 716 O LYS A 52 0.796 9.039 4.184 1.00 0.00 O ATOM 717 CB LYS A 52 -1.876 8.067 2.787 1.00 0.00 C ATOM 718 CG LYS A 52 -2.803 9.191 2.326 1.00 0.00 C ATOM 719 CD LYS A 52 -2.754 10.401 3.260 1.00 0.00 C ATOM 720 CE LYS A 52 -3.984 10.467 4.154 1.00 0.00 C ATOM 721 NZ LYS A 52 -3.963 11.663 5.040 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.547 6.283 1.460 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.303 9.189 1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.278 7.115 2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.874 8.036 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.523 9.500 1.319 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.825 8.817 2.272 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.857 10.349 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.683 11.315 2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.881 10.489 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.039 9.565 4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.818 11.671 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.120 11.630 5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.937 12.525 4.459 1.00 0.00 H new ATOM 735 N LYS A 53 1.078 6.844 3.660 1.00 0.00 N ATOM 736 CA LYS A 53 2.029 6.553 4.741 1.00 0.00 C ATOM 737 C LYS A 53 2.996 5.448 4.314 1.00 0.00 C ATOM 738 O LYS A 53 2.700 4.677 3.395 1.00 0.00 O ATOM 739 CB LYS A 53 1.291 6.142 6.031 1.00 0.00 C ATOM 740 CG LYS A 53 1.658 6.976 7.261 1.00 0.00 C ATOM 741 CD LYS A 53 2.911 6.457 7.969 1.00 0.00 C ATOM 742 CE LYS A 53 4.131 7.307 7.645 1.00 0.00 C ATOM 743 NZ LYS A 53 4.163 8.563 8.446 1.00 0.00 N1+ ATOM 0 H LYS A 53 0.864 6.039 3.071 1.00 0.00 H new ATOM 0 HA LYS A 53 2.596 7.461 4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.217 6.220 5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.506 5.094 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.818 8.011 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 53 0.822 6.973 7.960 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.745 6.453 9.046 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.097 5.425 7.671 1.00 0.00 H new ATOM 0 HE2 LYS A 53 5.036 6.731 7.837 1.00 0.00 H new ATOM 0 HE3 LYS A 53 4.130 7.554 6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.009 9.113 8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 3.312 9.125 8.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.190 8.328 9.459 1.00 0.00 H new ATOM 757 N VAL A 54 4.149 5.374 4.991 1.00 0.00 N ATOM 758 CA VAL A 54 5.176 4.374 4.676 1.00 0.00 C ATOM 759 C VAL A 54 5.731 3.726 5.950 1.00 0.00 C ATOM 760 O VAL A 54 6.006 4.407 6.943 1.00 0.00 O ATOM 761 CB VAL A 54 6.342 4.995 3.836 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.515 4.025 3.668 1.00 0.00 C ATOM 763 CG2 VAL A 54 5.848 5.429 2.461 1.00 0.00 C ATOM 0 H VAL A 54 4.394 5.996 5.761 1.00 0.00 H new ATOM 0 HA VAL A 54 4.696 3.601 4.076 1.00 0.00 H new ATOM 0 HB VAL A 54 6.695 5.864 4.390 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.299 4.501 3.079 1.00 0.00 H new ATOM 0 HG12 VAL A 54 7.910 3.758 4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.173 3.125 3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.676 5.857 1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.453 4.565 1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.062 6.176 2.576 1.00 0.00 H new ATOM 773 N ASP A 55 5.886 2.402 5.886 1.00 0.00 N ATOM 774 CA ASP A 55 6.426 1.604 6.985 1.00 0.00 C ATOM 775 C ASP A 55 7.647 0.811 6.491 1.00 0.00 C ATOM 776 O ASP A 55 7.538 -0.362 6.108 1.00 0.00 O ATOM 777 CB ASP A 55 5.343 0.665 7.545 1.00 0.00 C ATOM 778 CG ASP A 55 4.543 1.305 8.661 1.00 0.00 C ATOM 779 OD1 ASP A 55 3.788 2.260 8.380 1.00 0.00 O ATOM 780 OD2 ASP A 55 4.670 0.853 9.819 1.00 0.00 O1- ATOM 0 H ASP A 55 5.638 1.851 5.064 1.00 0.00 H new ATOM 0 HA ASP A 55 6.744 2.264 7.792 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.669 0.372 6.740 1.00 0.00 H new ATOM 0 HB3 ASP A 55 5.812 -0.246 7.915 1.00 0.00 H new ATOM 785 N SER A 56 8.812 1.478 6.489 1.00 0.00 N ATOM 786 CA SER A 56 10.075 0.875 6.030 1.00 0.00 C ATOM 787 C SER A 56 10.684 -0.095 7.056 1.00 0.00 C ATOM 788 O SER A 56 11.662 -0.787 6.755 1.00 0.00 O ATOM 789 CB SER A 56 11.085 1.979 5.701 1.00 0.00 C ATOM 790 OG SER A 56 12.112 1.494 4.852 1.00 0.00 O ATOM 0 H SER A 56 8.906 2.444 6.803 1.00 0.00 H new ATOM 0 HA SER A 56 9.844 0.292 5.138 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.574 2.812 5.219 1.00 0.00 H new ATOM 0 HB3 SER A 56 11.522 2.363 6.623 1.00 0.00 H new ATOM 0 HG SER A 56 12.376 0.595 5.138 1.00 0.00 H new ATOM 796 N ALA A 57 10.095 -0.145 8.257 1.00 0.00 N ATOM 797 CA ALA A 57 10.573 -1.028 9.327 1.00 0.00 C ATOM 798 C ALA A 57 9.913 -2.407 9.259 1.00 0.00 C ATOM 799 O ALA A 57 10.551 -3.420 9.562 1.00 0.00 O ATOM 800 CB ALA A 57 10.321 -0.390 10.685 1.00 0.00 C ATOM 0 H ALA A 57 9.284 0.418 8.512 1.00 0.00 H new ATOM 0 HA ALA A 57 11.645 -1.167 9.189 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.680 -1.054 11.471 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.850 0.561 10.744 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.252 -0.219 10.814 1.00 0.00 H new ATOM 806 N ARG A 58 8.636 -2.431 8.861 1.00 0.00 N ATOM 807 CA ARG A 58 7.871 -3.676 8.750 1.00 0.00 C ATOM 808 C ARG A 58 7.611 -4.056 7.282 1.00 0.00 C ATOM 809 O ARG A 58 6.936 -5.054 7.004 1.00 0.00 O ATOM 810 CB ARG A 58 6.540 -3.536 9.500 1.00 0.00 C ATOM 811 CG ARG A 58 6.676 -3.637 11.015 1.00 0.00 C ATOM 812 CD ARG A 58 6.265 -5.009 11.524 1.00 0.00 C ATOM 813 NE ARG A 58 6.331 -5.094 12.988 1.00 0.00 N ATOM 814 CZ ARG A 58 7.320 -5.682 13.676 1.00 0.00 C ATOM 815 NH1 ARG A 58 8.349 -6.254 13.054 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 7.277 -5.697 15.002 1.00 0.00 N ATOM 0 H ARG A 58 8.108 -1.595 8.609 1.00 0.00 H new ATOM 0 HA ARG A 58 8.463 -4.474 9.198 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.090 -2.576 9.248 1.00 0.00 H new ATOM 0 HB3 ARG A 58 5.855 -4.310 9.153 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.708 -3.436 11.302 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.059 -2.873 11.488 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.250 -5.229 11.193 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.914 -5.768 11.087 1.00 0.00 H new ATOM 0 HE ARG A 58 5.569 -4.675 13.521 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.395 -6.250 12.035 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.091 -6.696 13.596 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.495 -5.263 15.492 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.026 -6.143 15.532 1.00 0.00 H new ATOM 830 N GLU A 59 8.170 -3.259 6.341 1.00 0.00 N ATOM 831 CA GLU A 59 8.012 -3.473 4.880 1.00 0.00 C ATOM 832 C GLU A 59 6.540 -3.347 4.448 1.00 0.00 C ATOM 833 O GLU A 59 6.024 -4.149 3.657 1.00 0.00 O ATOM 834 CB GLU A 59 8.608 -4.829 4.444 1.00 0.00 C ATOM 835 CG GLU A 59 10.118 -4.799 4.271 1.00 0.00 C ATOM 836 CD GLU A 59 10.537 -4.459 2.853 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.312 -5.293 1.949 1.00 0.00 O1- ATOM 838 OE2 GLU A 59 11.092 -3.360 2.646 1.00 0.00 O ATOM 0 H GLU A 59 8.744 -2.448 6.572 1.00 0.00 H new ATOM 0 HA GLU A 59 8.571 -2.687 4.373 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.350 -5.586 5.185 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.148 -5.134 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.544 -4.067 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.531 -5.770 4.545 1.00 0.00 H new ATOM 845 N VAL A 60 5.883 -2.312 4.980 1.00 0.00 N ATOM 846 CA VAL A 60 4.472 -2.029 4.691 1.00 0.00 C ATOM 847 C VAL A 60 4.295 -0.541 4.346 1.00 0.00 C ATOM 848 O VAL A 60 5.205 0.258 4.559 1.00 0.00 O ATOM 849 CB VAL A 60 3.539 -2.384 5.892 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.132 -2.695 5.412 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.071 -3.553 6.721 1.00 0.00 C ATOM 0 H VAL A 60 6.313 -1.647 5.623 1.00 0.00 H new ATOM 0 HA VAL A 60 4.188 -2.654 3.844 1.00 0.00 H new ATOM 0 HB VAL A 60 3.516 -1.504 6.535 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.502 -2.939 6.267 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.723 -1.826 4.896 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.160 -3.543 4.728 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.385 -3.758 7.543 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.156 -4.438 6.090 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.052 -3.298 7.122 1.00 0.00 H new ATOM 861 N CYS A 61 3.125 -0.190 3.786 1.00 0.00 N ATOM 862 CA CYS A 61 2.803 1.198 3.426 1.00 0.00 C ATOM 863 C CYS A 61 1.302 1.400 3.353 1.00 0.00 C ATOM 864 O CYS A 61 0.567 0.496 2.943 1.00 0.00 O ATOM 865 CB CYS A 61 3.421 1.593 2.081 1.00 0.00 C ATOM 866 SG CYS A 61 5.120 2.183 2.223 1.00 0.00 S ATOM 0 H CYS A 61 2.382 -0.856 3.572 1.00 0.00 H new ATOM 0 HA CYS A 61 3.224 1.832 4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.397 0.733 1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.810 2.371 1.623 1.00 0.00 H new ATOM 0 HG CYS A 61 5.933 1.278 1.766 1.00 0.00 H new ATOM 872 N LEU A 62 0.859 2.592 3.753 1.00 0.00 N ATOM 873 CA LEU A 62 -0.553 2.941 3.705 1.00 0.00 C ATOM 874 C LEU A 62 -0.821 3.724 2.441 1.00 0.00 C ATOM 875 O LEU A 62 -0.064 4.634 2.099 1.00 0.00 O ATOM 876 CB LEU A 62 -0.988 3.766 4.927 1.00 0.00 C ATOM 877 CG LEU A 62 -2.348 3.389 5.574 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.416 3.045 4.527 1.00 0.00 C ATOM 879 CD2 LEU A 62 -2.173 2.241 6.558 1.00 0.00 C ATOM 0 H LEU A 62 1.463 3.331 4.114 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.131 2.017 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.213 3.680 5.689 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.030 4.815 4.632 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.700 4.268 6.114 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.349 2.788 5.029 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.579 3.905 3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.080 2.197 3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.137 1.991 7.001 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.778 1.370 6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.479 2.538 7.344 1.00 0.00 H new ATOM 891 N VAL A 63 -1.892 3.359 1.751 1.00 0.00 N ATOM 892 CA VAL A 63 -2.246 4.005 0.497 1.00 0.00 C ATOM 893 C VAL A 63 -3.743 4.295 0.428 1.00 0.00 C ATOM 894 O VAL A 63 -4.569 3.491 0.874 1.00 0.00 O ATOM 895 CB VAL A 63 -1.770 3.161 -0.743 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.148 1.837 -0.327 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.884 2.910 -1.744 1.00 0.00 C ATOM 0 H VAL A 63 -2.531 2.618 2.039 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.721 4.960 0.462 1.00 0.00 H new ATOM 0 HB VAL A 63 -1.008 3.768 -1.232 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.834 1.288 -1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.283 2.025 0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.881 1.248 0.224 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.498 2.324 -2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.693 2.363 -1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.262 3.863 -2.115 1.00 0.00 H new ATOM 907 N GLN A 64 -4.067 5.460 -0.138 1.00 0.00 N ATOM 908 CA GLN A 64 -5.450 5.882 -0.334 1.00 0.00 C ATOM 909 C GLN A 64 -5.888 5.437 -1.727 1.00 0.00 C ATOM 910 O GLN A 64 -5.143 5.607 -2.696 1.00 0.00 O ATOM 911 CB GLN A 64 -5.592 7.406 -0.187 1.00 0.00 C ATOM 912 CG GLN A 64 -7.009 7.871 0.164 1.00 0.00 C ATOM 913 CD GLN A 64 -7.054 8.721 1.421 1.00 0.00 C ATOM 914 OE1 GLN A 64 -7.779 8.248 2.428 1.00 0.00 O flip ATOM 915 NE2 GLN A 64 -6.449 9.793 1.485 1.00 0.00 N flip ATOM 0 H GLN A 64 -3.378 6.134 -0.472 1.00 0.00 H new ATOM 0 HA GLN A 64 -6.083 5.425 0.426 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.906 7.751 0.586 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.286 7.880 -1.119 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.416 8.442 -0.670 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.650 7.000 0.297 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -5.903 10.119 0.687 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -6.494 10.354 2.336 1.00 0.00 H new ATOM 924 N PHE A 65 -7.085 4.876 -1.820 1.00 0.00 N ATOM 925 CA PHE A 65 -7.588 4.353 -3.083 1.00 0.00 C ATOM 926 C PHE A 65 -8.626 5.265 -3.734 1.00 0.00 C ATOM 927 O PHE A 65 -9.197 6.143 -3.082 1.00 0.00 O ATOM 928 CB PHE A 65 -8.133 2.945 -2.836 1.00 0.00 C ATOM 929 CG PHE A 65 -7.048 1.978 -2.433 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.583 1.919 -1.126 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.475 1.152 -3.371 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.574 1.047 -0.776 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.468 0.280 -3.028 1.00 0.00 C ATOM 934 CZ PHE A 65 -5.017 0.226 -1.730 1.00 0.00 C ATOM 0 H PHE A 65 -7.727 4.771 -1.035 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.767 4.310 -3.799 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.892 2.983 -2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.623 2.583 -3.740 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -7.016 2.563 -0.375 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.821 1.188 -4.393 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.222 1.008 0.244 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -5.031 -0.362 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.227 -0.459 -1.460 1.00 0.00 H new ATOM 944 N GLU A 66 -8.851 5.032 -5.043 1.00 0.00 N ATOM 945 CA GLU A 66 -9.797 5.809 -5.865 1.00 0.00 C ATOM 946 C GLU A 66 -11.194 5.909 -5.242 1.00 0.00 C ATOM 947 O GLU A 66 -11.810 6.977 -5.283 1.00 0.00 O ATOM 948 CB GLU A 66 -9.903 5.189 -7.253 1.00 0.00 C ATOM 949 CG GLU A 66 -9.888 6.211 -8.382 1.00 0.00 C ATOM 950 CD GLU A 66 -8.482 6.599 -8.814 1.00 0.00 C ATOM 951 OE1 GLU A 66 -7.699 5.697 -9.183 1.00 0.00 O ATOM 952 OE2 GLU A 66 -8.170 7.809 -8.795 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.377 4.293 -5.562 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.401 6.823 -5.927 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.077 4.492 -7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.823 4.608 -7.313 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.426 5.806 -9.239 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -10.424 7.105 -8.063 1.00 0.00 H new ATOM 959 N ASP A 67 -11.688 4.796 -4.669 1.00 0.00 N ATOM 960 CA ASP A 67 -13.010 4.787 -4.046 1.00 0.00 C ATOM 961 C ASP A 67 -12.931 5.198 -2.550 1.00 0.00 C ATOM 962 O ASP A 67 -13.691 4.706 -1.708 1.00 0.00 O ATOM 963 CB ASP A 67 -13.651 3.403 -4.263 1.00 0.00 C ATOM 964 CG ASP A 67 -15.109 3.325 -3.833 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.964 3.914 -4.525 1.00 0.00 O1- ATOM 966 OD2 ASP A 67 -15.391 2.673 -2.805 1.00 0.00 O ATOM 0 H ASP A 67 -11.193 3.905 -4.628 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.651 5.533 -4.516 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.579 3.142 -5.319 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.079 2.658 -3.710 1.00 0.00 H new ATOM 971 N ASP A 68 -11.994 6.132 -2.244 1.00 0.00 N ATOM 972 CA ASP A 68 -11.780 6.688 -0.885 1.00 0.00 C ATOM 973 C ASP A 68 -11.623 5.604 0.199 1.00 0.00 C ATOM 974 O ASP A 68 -12.391 5.555 1.171 1.00 0.00 O ATOM 975 CB ASP A 68 -12.907 7.672 -0.518 1.00 0.00 C ATOM 976 CG ASP A 68 -12.750 9.014 -1.207 1.00 0.00 C ATOM 977 OD1 ASP A 68 -12.024 9.875 -0.668 1.00 0.00 O ATOM 978 OD2 ASP A 68 -13.350 9.202 -2.286 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.361 6.523 -2.941 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.832 7.226 -0.917 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.869 7.237 -0.791 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.919 7.820 0.562 1.00 0.00 H new ATOM 983 N SER A 69 -10.624 4.739 0.018 1.00 0.00 N ATOM 984 CA SER A 69 -10.356 3.665 0.973 1.00 0.00 C ATOM 985 C SER A 69 -8.921 3.707 1.470 1.00 0.00 C ATOM 986 O SER A 69 -7.981 3.773 0.673 1.00 0.00 O ATOM 987 CB SER A 69 -10.635 2.295 0.342 1.00 0.00 C ATOM 988 OG SER A 69 -11.161 1.393 1.299 1.00 0.00 O ATOM 0 H SER A 69 -9.989 4.762 -0.780 1.00 0.00 H new ATOM 0 HA SER A 69 -11.023 3.816 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.339 2.407 -0.483 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.714 1.890 -0.078 1.00 0.00 H new ATOM 0 HG SER A 69 -11.332 0.527 0.873 1.00 0.00 H new ATOM 994 N GLN A 70 -8.762 3.692 2.798 1.00 0.00 N ATOM 995 CA GLN A 70 -7.443 3.667 3.416 1.00 0.00 C ATOM 996 C GLN A 70 -7.124 2.220 3.767 1.00 0.00 C ATOM 997 O GLN A 70 -7.506 1.710 4.828 1.00 0.00 O ATOM 998 CB GLN A 70 -7.386 4.568 4.659 1.00 0.00 C ATOM 999 CG GLN A 70 -6.765 5.935 4.397 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.248 5.909 4.386 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.666 5.837 3.194 1.00 0.00 O flip ATOM 1002 NE2 GLN A 70 -4.607 5.953 5.437 1.00 0.00 N flip ATOM 0 H GLN A 70 -9.536 3.697 3.462 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.700 4.058 2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.397 4.706 5.044 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.815 4.062 5.437 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.123 6.312 3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -7.105 6.634 5.161 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.096 6.008 6.331 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.587 5.935 5.414 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.433 1.563 2.841 1.00 0.00 N ATOM 1012 CA PHE A 71 -6.097 0.156 2.974 1.00 0.00 C ATOM 1013 C PHE A 71 -4.588 -0.047 3.027 1.00 0.00 C ATOM 1014 O PHE A 71 -3.859 0.390 2.130 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.724 -0.600 1.785 1.00 0.00 C ATOM 1016 CG PHE A 71 -8.047 -1.305 2.048 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.842 -1.023 3.162 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.498 -2.255 1.150 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -10.040 -1.680 3.363 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.697 -2.914 1.348 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.467 -2.627 2.455 1.00 0.00 C ATOM 0 H PHE A 71 -6.092 1.992 1.981 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.496 -0.234 3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.872 0.109 0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -6.006 -1.342 1.436 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.515 -0.281 3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.903 -2.486 0.279 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.642 -1.453 4.230 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.031 -3.654 0.635 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.403 -3.143 2.611 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.129 -0.715 4.100 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.700 -0.995 4.305 1.00 0.00 C ATOM 1033 C LEU A 72 -2.249 -2.126 3.401 1.00 0.00 C ATOM 1034 O LEU A 72 -2.896 -3.174 3.322 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.348 -1.355 5.779 1.00 0.00 C ATOM 1036 CG LEU A 72 -3.450 -1.952 6.692 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -4.492 -0.902 7.037 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -4.102 -3.189 6.073 1.00 0.00 C ATOM 0 H LEU A 72 -4.732 -1.072 4.841 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.174 -0.073 4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.521 -2.064 5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.978 -0.449 6.259 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.967 -2.274 7.614 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -5.255 -1.343 7.678 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.014 -0.073 7.559 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.956 -0.535 6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -4.867 -3.573 6.747 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -4.559 -2.921 5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -3.345 -3.956 5.909 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.142 -1.893 2.719 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.590 -2.890 1.791 1.00 0.00 C ATOM 1052 C VAL A 73 0.887 -3.155 2.043 1.00 0.00 C ATOM 1053 O VAL A 73 1.634 -2.274 2.473 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.766 -2.498 0.294 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -0.960 -3.741 -0.572 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.919 -1.515 0.094 1.00 0.00 C ATOM 0 H VAL A 73 -0.603 -1.030 2.783 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.167 -3.794 1.987 1.00 0.00 H new ATOM 0 HB VAL A 73 0.149 -1.995 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.081 -3.443 -1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.089 -4.389 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.849 -4.279 -0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.007 -1.268 -0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.848 -1.969 0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.725 -0.606 0.664 1.00 0.00 H new ATOM 1066 N LEU A 74 1.281 -4.393 1.735 1.00 0.00 N ATOM 1067 CA LEU A 74 2.654 -4.861 1.879 1.00 0.00 C ATOM 1068 C LEU A 74 3.456 -4.546 0.623 1.00 0.00 C ATOM 1069 O LEU A 74 2.925 -4.631 -0.487 1.00 0.00 O ATOM 1070 CB LEU A 74 2.651 -6.379 2.123 1.00 0.00 C ATOM 1071 CG LEU A 74 3.245 -6.864 3.455 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.512 -6.259 4.642 1.00 0.00 C ATOM 1073 CD2 LEU A 74 3.187 -8.382 3.534 1.00 0.00 C ATOM 0 H LEU A 74 0.645 -5.104 1.375 1.00 0.00 H new ATOM 0 HA LEU A 74 3.116 -4.353 2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 74 1.622 -6.732 2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.201 -6.855 1.311 1.00 0.00 H new ATOM 0 HG LEU A 74 4.284 -6.538 3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 74 2.957 -6.623 5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.591 -5.173 4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.462 -6.548 4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.611 -8.713 4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.150 -8.711 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 74 3.759 -8.811 2.711 1.00 0.00 H new ATOM 1085 N TRP A 75 4.741 -4.201 0.800 1.00 0.00 N ATOM 1086 CA TRP A 75 5.642 -3.874 -0.327 1.00 0.00 C ATOM 1087 C TRP A 75 5.751 -5.036 -1.331 1.00 0.00 C ATOM 1088 O TRP A 75 6.232 -4.855 -2.453 1.00 0.00 O ATOM 1089 CB TRP A 75 7.043 -3.499 0.189 1.00 0.00 C ATOM 1090 CG TRP A 75 7.117 -2.215 0.989 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.099 -1.590 1.666 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.287 -1.405 1.206 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.563 -0.452 2.273 1.00 0.00 N ATOM 1094 CE2 TRP A 75 7.899 -0.317 2.010 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.626 -1.494 0.799 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.795 0.670 2.414 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.512 -0.512 1.202 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.092 0.557 2.003 1.00 0.00 C ATOM 0 H TRP A 75 5.185 -4.140 1.716 1.00 0.00 H new ATOM 0 HA TRP A 75 5.208 -3.019 -0.846 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.414 -4.315 0.809 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.716 -3.415 -0.664 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.080 -1.944 1.713 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.002 0.191 2.831 1.00 0.00 H new ATOM 0 HE3 TRP A 75 9.959 -2.315 0.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.475 1.496 3.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.545 -0.570 0.894 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.809 1.308 2.302 1.00 0.00 H new ATOM 1109 N LYS A 76 5.297 -6.223 -0.900 1.00 0.00 N ATOM 1110 CA LYS A 76 5.305 -7.437 -1.725 1.00 0.00 C ATOM 1111 C LYS A 76 4.064 -7.493 -2.624 1.00 0.00 C ATOM 1112 O LYS A 76 4.143 -7.910 -3.783 1.00 0.00 O ATOM 1113 CB LYS A 76 5.354 -8.678 -0.825 1.00 0.00 C ATOM 1114 CG LYS A 76 6.644 -8.800 -0.028 1.00 0.00 C ATOM 1115 CD LYS A 76 6.476 -9.691 1.201 1.00 0.00 C ATOM 1116 CE LYS A 76 6.409 -8.878 2.493 1.00 0.00 C ATOM 1117 NZ LYS A 76 7.711 -8.227 2.819 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.913 -6.366 0.034 1.00 0.00 H new ATOM 0 HA LYS A 76 6.190 -7.416 -2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 76 4.511 -8.650 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.231 -9.569 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 76 7.427 -9.208 -0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 76 6.972 -7.809 0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 76 5.567 -10.283 1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 76 7.309 -10.392 1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 76 5.637 -8.115 2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.115 -9.530 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.726 -7.966 3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 8.489 -8.888 2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 7.827 -7.372 2.238 1.00 0.00 H new ATOM 1131 N ASP A 77 2.924 -7.066 -2.063 1.00 0.00 N ATOM 1132 CA ASP A 77 1.639 -7.039 -2.778 1.00 0.00 C ATOM 1133 C ASP A 77 1.439 -5.721 -3.542 1.00 0.00 C ATOM 1134 O ASP A 77 0.381 -5.494 -4.141 1.00 0.00 O ATOM 1135 CB ASP A 77 0.489 -7.234 -1.785 1.00 0.00 C ATOM 1136 CG ASP A 77 0.013 -8.672 -1.723 1.00 0.00 C ATOM 1137 OD1 ASP A 77 -0.809 -9.063 -2.578 1.00 0.00 O ATOM 1138 OD2 ASP A 77 0.462 -9.407 -0.819 1.00 0.00 O1- ATOM 0 H ASP A 77 2.866 -6.730 -1.102 1.00 0.00 H new ATOM 0 HA ASP A 77 1.647 -7.851 -3.505 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.812 -6.919 -0.793 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.344 -6.591 -2.068 1.00 0.00 H new ATOM 1143 N ILE A 78 2.469 -4.868 -3.529 1.00 0.00 N ATOM 1144 CA ILE A 78 2.407 -3.566 -4.193 1.00 0.00 C ATOM 1145 C ILE A 78 3.207 -3.564 -5.504 1.00 0.00 C ATOM 1146 O ILE A 78 4.288 -4.152 -5.590 1.00 0.00 O ATOM 1147 CB ILE A 78 2.902 -2.433 -3.244 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.923 -2.285 -2.066 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.046 -1.098 -3.984 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.506 -1.605 -0.846 1.00 0.00 C ATOM 0 H ILE A 78 3.357 -5.059 -3.064 1.00 0.00 H new ATOM 0 HA ILE A 78 1.363 -3.374 -4.441 1.00 0.00 H new ATOM 0 HB ILE A 78 3.888 -2.708 -2.870 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.054 -1.719 -2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.567 -3.275 -1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.393 -0.333 -3.290 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.767 -1.207 -4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.080 -0.804 -4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.747 -1.544 -0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.356 -2.180 -0.480 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.835 -0.600 -1.112 1.00 0.00 H new ATOM 1162 N SER A 79 2.640 -2.890 -6.512 1.00 0.00 N ATOM 1163 CA SER A 79 3.260 -2.751 -7.829 1.00 0.00 C ATOM 1164 C SER A 79 3.200 -1.276 -8.272 1.00 0.00 C ATOM 1165 O SER A 79 2.118 -0.783 -8.597 1.00 0.00 O ATOM 1166 CB SER A 79 2.551 -3.647 -8.857 1.00 0.00 C ATOM 1167 OG SER A 79 3.487 -4.416 -9.593 1.00 0.00 O ATOM 0 H SER A 79 1.735 -2.425 -6.434 1.00 0.00 H new ATOM 0 HA SER A 79 4.302 -3.065 -7.766 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.852 -4.310 -8.346 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.965 -3.031 -9.539 1.00 0.00 H new ATOM 0 HG SER A 79 3.012 -4.979 -10.239 1.00 0.00 H new ATOM 1173 N PRO A 80 4.347 -0.524 -8.275 1.00 0.00 N ATOM 1174 CA PRO A 80 4.363 0.902 -8.689 1.00 0.00 C ATOM 1175 C PRO A 80 3.729 1.136 -10.067 1.00 0.00 C ATOM 1176 O PRO A 80 4.148 0.546 -11.068 1.00 0.00 O ATOM 1177 CB PRO A 80 5.854 1.251 -8.707 1.00 0.00 C ATOM 1178 CG PRO A 80 6.455 0.325 -7.712 1.00 0.00 C ATOM 1179 CD PRO A 80 5.702 -0.968 -7.858 1.00 0.00 C ATOM 0 HA PRO A 80 3.774 1.523 -8.014 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.285 1.106 -9.698 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.023 2.293 -8.435 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.519 0.183 -7.901 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.361 0.721 -6.701 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.160 -1.619 -8.603 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.673 -1.526 -6.922 1.00 0.00 H new ATOM 1187 N ALA A 81 2.705 2.002 -10.090 1.00 0.00 N ATOM 1188 CA ALA A 81 1.971 2.334 -11.317 1.00 0.00 C ATOM 1189 C ALA A 81 2.754 3.303 -12.206 1.00 0.00 C ATOM 1190 O ALA A 81 3.179 4.371 -11.752 1.00 0.00 O ATOM 1191 CB ALA A 81 0.613 2.923 -10.964 1.00 0.00 C ATOM 0 H ALA A 81 2.365 2.489 -9.261 1.00 0.00 H new ATOM 0 HA ALA A 81 1.833 1.412 -11.882 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.073 3.167 -11.879 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.040 2.197 -10.388 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.752 3.828 -10.372 1.00 0.00 H new