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 Set 1.1: A 52 LYS NZ :NH3+ 171:sc= 0.00514 (180deg=0) USER MOD Set 1.2: A 64 GLN : amide:sc= -2.15! K(o=-2.1!,f=-2.8) USER MOD Single : A 35 GLN : amide:sc= -0.333 K(o=-0.33,f=-1.7) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 47 TYR OH : rot 84:sc= 2.1 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -52:sc= 0.0558 USER MOD Single : A 61 CYS SG : rot 107:sc= -13.2! USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.5) 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 8.910 3.328 -1.934 1.00 0.00 N ATOM 376 CA LEU A 31 7.629 3.803 -1.405 1.00 0.00 C ATOM 377 C LEU A 31 7.789 5.165 -0.728 1.00 0.00 C ATOM 378 O LEU A 31 8.629 5.330 0.160 1.00 0.00 O ATOM 379 CB LEU A 31 7.072 2.778 -0.402 1.00 0.00 C ATOM 380 CG LEU A 31 6.213 1.614 -0.967 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.280 2.073 -2.078 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.080 0.463 -1.457 1.00 0.00 C ATOM 0 HA LEU A 31 6.931 3.916 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.914 2.344 0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.469 3.317 0.329 1.00 0.00 H new ATOM 0 HG LEU A 31 5.600 1.259 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.701 1.224 -2.441 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.603 2.836 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.867 2.488 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.444 -0.332 -1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.741 0.817 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.677 0.079 -0.630 1.00 0.00 H new ATOM 394 N TRP A 32 6.973 6.138 -1.166 1.00 0.00 N ATOM 395 CA TRP A 32 7.002 7.504 -0.612 1.00 0.00 C ATOM 396 C TRP A 32 5.598 8.120 -0.634 1.00 0.00 C ATOM 397 O TRP A 32 4.721 7.640 -1.355 1.00 0.00 O ATOM 398 CB TRP A 32 7.998 8.409 -1.385 1.00 0.00 C ATOM 399 CG TRP A 32 7.899 8.324 -2.891 1.00 0.00 C ATOM 400 CD1 TRP A 32 6.831 8.685 -3.661 1.00 0.00 C ATOM 401 CD2 TRP A 32 8.906 7.857 -3.802 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.098 8.449 -4.984 1.00 0.00 N ATOM 403 CE2 TRP A 32 8.368 7.951 -5.100 1.00 0.00 C ATOM 404 CE3 TRP A 32 10.209 7.365 -3.651 1.00 0.00 C ATOM 405 CZ2 TRP A 32 9.082 7.573 -6.233 1.00 0.00 C ATOM 406 CZ3 TRP A 32 10.916 6.993 -4.778 1.00 0.00 C ATOM 407 CH2 TRP A 32 10.351 7.099 -6.054 1.00 0.00 C ATOM 0 H TRP A 32 6.282 6.004 -1.905 1.00 0.00 H new ATOM 0 HA TRP A 32 7.343 7.436 0.421 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.836 9.444 -1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.013 8.145 -1.087 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.908 9.098 -3.282 1.00 0.00 H new ATOM 0 HE1 TRP A 32 6.455 8.617 -5.757 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.653 7.278 -2.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 8.648 7.652 -7.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 11.922 6.614 -4.673 1.00 0.00 H new ATOM 0 HH2 TRP A 32 10.930 6.800 -6.915 1.00 0.00 H new ATOM 418 N GLU A 33 5.400 9.200 0.141 1.00 0.00 N ATOM 419 CA GLU A 33 4.099 9.889 0.219 1.00 0.00 C ATOM 420 C GLU A 33 3.696 10.483 -1.139 1.00 0.00 C ATOM 421 O GLU A 33 4.372 11.370 -1.670 1.00 0.00 O ATOM 422 CB GLU A 33 4.144 10.989 1.287 1.00 0.00 C ATOM 423 CG GLU A 33 4.023 10.464 2.711 1.00 0.00 C ATOM 424 CD GLU A 33 3.760 11.568 3.717 1.00 0.00 C ATOM 425 OE1 GLU A 33 4.739 12.151 4.228 1.00 0.00 O ATOM 426 OE2 GLU A 33 2.574 11.848 3.994 1.00 0.00 O1- ATOM 0 H GLU A 33 6.126 9.616 0.724 1.00 0.00 H new ATOM 0 HA GLU A 33 3.346 9.151 0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.080 11.539 1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.337 11.698 1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.215 9.734 2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.941 9.942 2.981 1.00 0.00 H new ATOM 433 N GLY A 34 2.589 9.965 -1.688 1.00 0.00 N ATOM 434 CA GLY A 34 2.089 10.412 -2.982 1.00 0.00 C ATOM 435 C GLY A 34 2.586 9.537 -4.119 1.00 0.00 C ATOM 436 O GLY A 34 2.810 10.024 -5.231 1.00 0.00 O ATOM 0 H GLY A 34 2.027 9.235 -1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.999 10.407 -2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.401 11.442 -3.155 1.00 0.00 H new ATOM 440 N GLN A 35 2.756 8.241 -3.828 1.00 0.00 N ATOM 441 CA GLN A 35 3.234 7.274 -4.806 1.00 0.00 C ATOM 442 C GLN A 35 2.067 6.399 -5.272 1.00 0.00 C ATOM 443 O GLN A 35 1.555 5.577 -4.502 1.00 0.00 O ATOM 444 CB GLN A 35 4.385 6.447 -4.172 1.00 0.00 C ATOM 445 CG GLN A 35 4.668 5.068 -4.790 1.00 0.00 C ATOM 446 CD GLN A 35 6.125 4.866 -5.170 1.00 0.00 C ATOM 447 OE1 GLN A 35 7.038 5.339 -4.489 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.351 4.143 -6.259 1.00 0.00 N ATOM 0 H GLN A 35 2.565 7.841 -2.909 1.00 0.00 H new ATOM 0 HA GLN A 35 3.631 7.775 -5.689 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.299 7.038 -4.227 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.160 6.306 -3.115 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.374 4.293 -4.082 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.048 4.941 -5.677 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.568 3.769 -6.795 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.308 3.961 -6.560 1.00 0.00 H new ATOM 457 N ASP A 36 1.643 6.589 -6.535 1.00 0.00 N ATOM 458 CA ASP A 36 0.546 5.799 -7.109 1.00 0.00 C ATOM 459 C ASP A 36 0.965 4.334 -7.168 1.00 0.00 C ATOM 460 O ASP A 36 1.836 3.946 -7.955 1.00 0.00 O ATOM 461 CB ASP A 36 0.144 6.310 -8.498 1.00 0.00 C ATOM 462 CG ASP A 36 -0.491 7.688 -8.454 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.258 8.686 -8.404 1.00 0.00 O ATOM 464 OD2 ASP A 36 -1.738 7.768 -8.469 1.00 0.00 O1- ATOM 0 H ASP A 36 2.042 7.279 -7.171 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.331 5.902 -6.470 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.026 6.341 -9.138 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.555 5.607 -8.951 1.00 0.00 H new ATOM 469 N VAL A 37 0.338 3.539 -6.310 1.00 0.00 N ATOM 470 CA VAL A 37 0.655 2.123 -6.185 1.00 0.00 C ATOM 471 C VAL A 37 -0.499 1.220 -6.600 1.00 0.00 C ATOM 472 O VAL A 37 -1.643 1.662 -6.736 1.00 0.00 O ATOM 473 CB VAL A 37 1.045 1.769 -4.720 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.385 2.392 -4.352 1.00 0.00 C ATOM 475 CG2 VAL A 37 -0.050 2.180 -3.716 1.00 0.00 C ATOM 0 H VAL A 37 -0.402 3.857 -5.684 1.00 0.00 H new ATOM 0 HA VAL A 37 1.493 1.947 -6.859 1.00 0.00 H new ATOM 0 HB VAL A 37 1.142 0.685 -4.662 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.637 2.131 -3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.158 2.015 -5.022 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.320 3.476 -4.446 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.264 1.914 -2.706 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.212 3.256 -3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.977 1.660 -3.956 1.00 0.00 H new ATOM 485 N LEU A 38 -0.158 -0.051 -6.792 1.00 0.00 N ATOM 486 CA LEU A 38 -1.121 -1.073 -7.143 1.00 0.00 C ATOM 487 C LEU A 38 -1.126 -2.122 -6.049 1.00 0.00 C ATOM 488 O LEU A 38 -0.242 -2.984 -5.970 1.00 0.00 O ATOM 489 CB LEU A 38 -0.782 -1.672 -8.509 1.00 0.00 C ATOM 490 CG LEU A 38 -0.956 -0.716 -9.696 1.00 0.00 C ATOM 491 CD1 LEU A 38 -0.166 -1.205 -10.896 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.427 -0.567 -10.053 1.00 0.00 C ATOM 0 H LEU A 38 0.798 -0.395 -6.707 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.121 -0.646 -7.224 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.251 -2.020 -8.490 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.411 -2.547 -8.671 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.572 0.262 -9.406 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.302 -0.514 -11.728 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.892 -1.258 -10.638 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.519 -2.195 -11.185 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.529 0.115 -10.897 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.837 -1.541 -10.321 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.971 -0.168 -9.197 1.00 0.00 H new ATOM 504 N ALA A 39 -2.140 -2.015 -5.197 1.00 0.00 N ATOM 505 CA ALA A 39 -2.322 -2.913 -4.072 1.00 0.00 C ATOM 506 C ALA A 39 -3.189 -4.095 -4.491 1.00 0.00 C ATOM 507 O ALA A 39 -4.388 -3.945 -4.746 1.00 0.00 O ATOM 508 CB ALA A 39 -2.946 -2.146 -2.914 1.00 0.00 C ATOM 0 H ALA A 39 -2.861 -1.297 -5.272 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.359 -3.305 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.085 -2.817 -2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.289 -1.326 -2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.912 -1.745 -3.221 1.00 0.00 H new ATOM 514 N ARG A 40 -2.560 -5.267 -4.581 1.00 0.00 N ATOM 515 CA ARG A 40 -3.243 -6.495 -4.990 1.00 0.00 C ATOM 516 C ARG A 40 -4.213 -6.985 -3.910 1.00 0.00 C ATOM 517 O ARG A 40 -3.814 -7.224 -2.765 1.00 0.00 O ATOM 518 CB ARG A 40 -2.207 -7.582 -5.294 1.00 0.00 C ATOM 519 CG ARG A 40 -2.468 -8.376 -6.576 1.00 0.00 C ATOM 520 CD ARG A 40 -3.545 -9.438 -6.392 1.00 0.00 C ATOM 521 NE ARG A 40 -3.571 -10.394 -7.506 1.00 0.00 N ATOM 522 CZ ARG A 40 -3.505 -11.726 -7.372 1.00 0.00 C ATOM 523 NH1 ARG A 40 -3.406 -12.297 -6.171 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 -3.539 -12.495 -8.453 1.00 0.00 N ATOM 0 H ARG A 40 -1.569 -5.392 -4.374 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.824 -6.278 -5.886 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.224 -7.117 -5.365 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.172 -8.276 -4.454 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.768 -7.692 -7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.543 -8.853 -6.900 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.370 -9.973 -5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.519 -8.956 -6.305 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.645 -10.017 -8.451 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.379 -11.718 -5.332 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.357 -13.313 -6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.615 -12.072 -9.378 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.489 -13.509 -8.359 1.00 0.00 H new ATOM 538 N TRP A 41 -5.490 -7.119 -4.291 1.00 0.00 N ATOM 539 CA TRP A 41 -6.537 -7.579 -3.374 1.00 0.00 C ATOM 540 C TRP A 41 -6.596 -9.116 -3.349 1.00 0.00 C ATOM 541 O TRP A 41 -6.333 -9.774 -4.358 1.00 0.00 O ATOM 542 CB TRP A 41 -7.886 -6.932 -3.752 1.00 0.00 C ATOM 543 CG TRP A 41 -9.049 -7.266 -2.839 1.00 0.00 C ATOM 544 CD1 TRP A 41 -9.029 -7.450 -1.478 1.00 0.00 C ATOM 545 CD2 TRP A 41 -10.411 -7.435 -3.237 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.295 -7.733 -1.022 1.00 0.00 N ATOM 547 CE2 TRP A 41 -11.161 -7.728 -2.083 1.00 0.00 C ATOM 548 CE3 TRP A 41 -11.064 -7.368 -4.465 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -12.535 -7.952 -2.127 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -12.428 -7.588 -4.512 1.00 0.00 C ATOM 551 CH2 TRP A 41 -13.152 -7.877 -3.347 1.00 0.00 C ATOM 0 H TRP A 41 -5.822 -6.914 -5.233 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.301 -7.263 -2.358 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.758 -5.850 -3.767 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.144 -7.237 -4.766 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -8.148 -7.382 -0.857 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -10.548 -7.917 -0.051 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -10.513 -7.147 -5.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -13.094 -8.177 -1.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -12.943 -7.536 -5.460 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -14.217 -8.044 -3.413 1.00 0.00 H new ATOM 562 N THR A 42 -6.948 -9.663 -2.174 1.00 0.00 N ATOM 563 CA THR A 42 -7.007 -11.123 -1.938 1.00 0.00 C ATOM 564 C THR A 42 -8.116 -11.853 -2.716 1.00 0.00 C ATOM 565 O THR A 42 -8.191 -13.085 -2.672 1.00 0.00 O ATOM 566 CB THR A 42 -7.185 -11.430 -0.435 1.00 0.00 C ATOM 567 OG1 THR A 42 -8.188 -10.575 0.131 1.00 0.00 O ATOM 568 CG2 THR A 42 -5.874 -11.248 0.316 1.00 0.00 C ATOM 0 H THR A 42 -7.201 -9.108 -1.357 1.00 0.00 H new ATOM 0 HA THR A 42 -6.053 -11.498 -2.307 1.00 0.00 H new ATOM 0 HB THR A 42 -7.500 -12.469 -0.338 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.293 -10.780 1.084 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.026 -11.470 1.372 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.124 -11.925 -0.093 1.00 0.00 H new ATOM 0 HG23 THR A 42 -5.532 -10.219 0.207 1.00 0.00 H new ATOM 576 N ASP A 43 -8.963 -11.102 -3.430 1.00 0.00 N ATOM 577 CA ASP A 43 -10.055 -11.698 -4.210 1.00 0.00 C ATOM 578 C ASP A 43 -9.611 -12.044 -5.636 1.00 0.00 C ATOM 579 O ASP A 43 -10.327 -12.743 -6.362 1.00 0.00 O ATOM 580 CB ASP A 43 -11.256 -10.756 -4.249 1.00 0.00 C ATOM 581 CG ASP A 43 -12.520 -11.409 -3.724 1.00 0.00 C ATOM 582 OD1 ASP A 43 -13.115 -12.225 -4.459 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -12.914 -11.106 -2.578 1.00 0.00 O ATOM 0 H ASP A 43 -8.914 -10.085 -3.484 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.342 -12.626 -3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.037 -9.867 -3.657 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.421 -10.424 -5.274 1.00 0.00 H new ATOM 588 N GLY A 44 -8.426 -11.552 -6.024 1.00 0.00 N ATOM 589 CA GLY A 44 -7.892 -11.815 -7.353 1.00 0.00 C ATOM 590 C GLY A 44 -7.782 -10.565 -8.214 1.00 0.00 C ATOM 591 O GLY A 44 -7.084 -10.575 -9.231 1.00 0.00 O ATOM 0 H GLY A 44 -7.827 -10.974 -5.435 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.906 -12.270 -7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.531 -12.540 -7.857 1.00 0.00 H new ATOM 595 N LEU A 45 -8.471 -9.493 -7.804 1.00 0.00 N ATOM 596 CA LEU A 45 -8.452 -8.228 -8.534 1.00 0.00 C ATOM 597 C LEU A 45 -7.475 -7.242 -7.901 1.00 0.00 C ATOM 598 O LEU A 45 -7.237 -7.278 -6.692 1.00 0.00 O ATOM 599 CB LEU A 45 -9.854 -7.622 -8.576 1.00 0.00 C ATOM 600 CG LEU A 45 -10.840 -8.350 -9.487 1.00 0.00 C ATOM 601 CD1 LEU A 45 -12.163 -8.567 -8.775 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.043 -7.569 -10.773 1.00 0.00 C ATOM 0 H LEU A 45 -9.051 -9.481 -6.965 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.119 -8.431 -9.552 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.259 -7.608 -7.564 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.777 -6.585 -8.903 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.426 -9.326 -9.739 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.853 -9.087 -9.440 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.000 -9.167 -7.880 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.587 -7.603 -8.494 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.748 -8.099 -11.413 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.437 -6.580 -10.540 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.089 -7.466 -11.291 1.00 0.00 H new ATOM 614 N LEU A 46 -6.913 -6.366 -8.740 1.00 0.00 N ATOM 615 CA LEU A 46 -5.958 -5.347 -8.310 1.00 0.00 C ATOM 616 C LEU A 46 -6.682 -4.074 -7.829 1.00 0.00 C ATOM 617 O LEU A 46 -7.876 -3.897 -8.086 1.00 0.00 O ATOM 618 CB LEU A 46 -5.033 -5.045 -9.497 1.00 0.00 C ATOM 619 CG LEU A 46 -3.896 -4.050 -9.267 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.709 -4.693 -8.572 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.483 -3.485 -10.596 1.00 0.00 C ATOM 0 H LEU A 46 -7.111 -6.346 -9.740 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.375 -5.711 -7.464 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.595 -5.986 -9.831 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.647 -4.671 -10.316 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.252 -3.256 -8.610 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.925 -3.950 -8.429 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.022 -5.082 -7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.327 -5.510 -9.185 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.671 -2.772 -10.452 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.145 -4.293 -11.246 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.332 -2.980 -11.056 1.00 0.00 H new ATOM 633 N TYR A 47 -5.931 -3.196 -7.147 1.00 0.00 N ATOM 634 CA TYR A 47 -6.462 -1.940 -6.612 1.00 0.00 C ATOM 635 C TYR A 47 -5.452 -0.814 -6.831 1.00 0.00 C ATOM 636 O TYR A 47 -4.256 -1.003 -6.598 1.00 0.00 O ATOM 637 CB TYR A 47 -6.735 -2.057 -5.096 1.00 0.00 C ATOM 638 CG TYR A 47 -8.013 -2.778 -4.645 1.00 0.00 C ATOM 639 CD1 TYR A 47 -9.060 -3.115 -5.511 1.00 0.00 C ATOM 640 CD2 TYR A 47 -8.169 -3.096 -3.299 1.00 0.00 C ATOM 641 CE1 TYR A 47 -10.204 -3.736 -5.046 1.00 0.00 C ATOM 642 CE2 TYR A 47 -9.309 -3.722 -2.832 1.00 0.00 C ATOM 643 CZ TYR A 47 -10.323 -4.037 -3.707 1.00 0.00 C ATOM 644 OH TYR A 47 -11.465 -4.643 -3.241 1.00 0.00 O ATOM 0 H TYR A 47 -4.940 -3.340 -6.953 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.395 -1.724 -7.133 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.886 -2.569 -4.643 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.757 -1.049 -4.682 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.972 -2.885 -6.563 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.381 -2.848 -2.604 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.002 -3.984 -5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.404 -3.963 -1.784 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.400 -5.611 -3.377 1.00 0.00 H new ATOM 654 N LEU A 48 -5.934 0.351 -7.282 1.00 0.00 N ATOM 655 CA LEU A 48 -5.070 1.512 -7.503 1.00 0.00 C ATOM 656 C LEU A 48 -5.114 2.425 -6.281 1.00 0.00 C ATOM 657 O LEU A 48 -6.177 2.613 -5.677 1.00 0.00 O ATOM 658 CB LEU A 48 -5.487 2.275 -8.779 1.00 0.00 C ATOM 659 CG LEU A 48 -4.774 3.616 -9.047 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.386 3.396 -9.637 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.614 4.486 -9.970 1.00 0.00 C ATOM 0 H LEU A 48 -6.917 0.512 -7.500 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.046 1.167 -7.647 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.319 1.623 -9.636 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.559 2.464 -8.728 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.653 4.130 -8.093 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.909 4.360 -9.815 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.782 2.815 -8.940 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.473 2.855 -10.579 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.098 5.429 -10.150 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.767 3.969 -10.917 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.580 4.684 -9.505 1.00 0.00 H new ATOM 673 N GLY A 49 -3.957 2.985 -5.930 1.00 0.00 N ATOM 674 CA GLY A 49 -3.880 3.864 -4.771 1.00 0.00 C ATOM 675 C GLY A 49 -2.696 4.811 -4.786 1.00 0.00 C ATOM 676 O GLY A 49 -1.902 4.814 -5.724 1.00 0.00 O ATOM 0 H GLY A 49 -3.075 2.847 -6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.798 4.449 -4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.831 3.254 -3.869 1.00 0.00 H new ATOM 680 N THR A 50 -2.616 5.634 -3.735 1.00 0.00 N ATOM 681 CA THR A 50 -1.530 6.596 -3.549 1.00 0.00 C ATOM 682 C THR A 50 -1.042 6.516 -2.111 1.00 0.00 C ATOM 683 O THR A 50 -1.838 6.590 -1.175 1.00 0.00 O ATOM 684 CB THR A 50 -1.943 8.050 -3.875 1.00 0.00 C ATOM 685 OG1 THR A 50 -3.243 8.086 -4.480 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.927 8.692 -4.812 1.00 0.00 C ATOM 0 H THR A 50 -3.308 5.650 -2.986 1.00 0.00 H new ATOM 0 HA THR A 50 -0.737 6.331 -4.249 1.00 0.00 H new ATOM 0 HB THR A 50 -1.974 8.609 -2.940 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.487 9.015 -4.677 1.00 0.00 H new ATOM 0 HG21 THR A 50 -1.231 9.715 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.053 8.700 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.875 8.121 -5.739 1.00 0.00 H new ATOM 694 N ILE A 51 0.274 6.377 -1.951 1.00 0.00 N ATOM 695 CA ILE A 51 0.908 6.220 -0.631 1.00 0.00 C ATOM 696 C ILE A 51 0.699 7.418 0.298 1.00 0.00 C ATOM 697 O ILE A 51 1.096 8.545 -0.004 1.00 0.00 O ATOM 698 CB ILE A 51 2.430 5.903 -0.782 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.628 4.638 -1.646 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.134 5.736 0.575 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.144 3.347 -1.001 1.00 0.00 C ATOM 0 H ILE A 51 0.935 6.369 -2.728 1.00 0.00 H new ATOM 0 HA ILE A 51 0.407 5.376 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 51 2.889 6.759 -1.278 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.104 4.775 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.688 4.536 -1.880 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.189 5.517 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.039 6.657 1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.674 4.915 1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.323 2.512 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.685 3.181 -0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.077 3.422 -0.792 1.00 0.00 H new ATOM 713 N LYS A 52 0.061 7.127 1.432 1.00 0.00 N ATOM 714 CA LYS A 52 -0.194 8.113 2.475 1.00 0.00 C ATOM 715 C LYS A 52 0.878 8.003 3.565 1.00 0.00 C ATOM 716 O LYS A 52 1.247 9.004 4.186 1.00 0.00 O ATOM 717 CB LYS A 52 -1.588 7.899 3.077 1.00 0.00 C ATOM 718 CG LYS A 52 -2.260 9.185 3.544 1.00 0.00 C ATOM 719 CD LYS A 52 -3.302 9.667 2.545 1.00 0.00 C ATOM 720 CE LYS A 52 -3.654 11.133 2.757 1.00 0.00 C ATOM 721 NZ LYS A 52 -4.583 11.322 3.906 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.294 6.196 1.651 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.155 9.111 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.224 7.416 2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.508 7.214 3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.733 9.018 4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.506 9.959 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.926 9.526 1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.203 9.060 2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.742 11.704 2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.112 11.531 1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.678 12.337 4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.516 10.929 3.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.205 10.832 4.742 1.00 0.00 H new ATOM 735 N LYS A 53 1.370 6.768 3.785 1.00 0.00 N ATOM 736 CA LYS A 53 2.404 6.490 4.787 1.00 0.00 C ATOM 737 C LYS A 53 3.344 5.388 4.295 1.00 0.00 C ATOM 738 O LYS A 53 2.990 4.615 3.399 1.00 0.00 O ATOM 739 CB LYS A 53 1.755 6.066 6.109 1.00 0.00 C ATOM 740 CG LYS A 53 2.254 6.826 7.342 1.00 0.00 C ATOM 741 CD LYS A 53 1.141 7.062 8.366 1.00 0.00 C ATOM 742 CE LYS A 53 0.666 5.766 9.019 1.00 0.00 C ATOM 743 NZ LYS A 53 1.616 5.282 10.059 1.00 0.00 N1+ ATOM 0 H LYS A 53 1.060 5.942 3.273 1.00 0.00 H new ATOM 0 HA LYS A 53 2.983 7.399 4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.676 6.201 6.028 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.932 5.001 6.260 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.063 6.265 7.810 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.669 7.785 7.032 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.499 7.744 9.137 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.298 7.549 7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.314 5.925 9.469 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.544 4.999 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.255 4.401 10.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.545 5.105 9.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 1.713 6.002 10.803 1.00 0.00 H new ATOM 757 N VAL A 54 4.535 5.314 4.899 1.00 0.00 N ATOM 758 CA VAL A 54 5.539 4.311 4.526 1.00 0.00 C ATOM 759 C VAL A 54 6.173 3.686 5.773 1.00 0.00 C ATOM 760 O VAL A 54 6.540 4.386 6.720 1.00 0.00 O ATOM 761 CB VAL A 54 6.646 4.911 3.595 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.826 3.952 3.409 1.00 0.00 C ATOM 763 CG2 VAL A 54 6.073 5.270 2.227 1.00 0.00 C ATOM 0 H VAL A 54 4.828 5.939 5.650 1.00 0.00 H new ATOM 0 HA VAL A 54 5.023 3.532 3.966 1.00 0.00 H new ATOM 0 HB VAL A 54 7.010 5.813 4.088 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.568 4.411 2.756 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.277 3.738 4.378 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.473 3.023 2.961 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.862 5.685 1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.668 4.375 1.756 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.280 6.008 2.347 1.00 0.00 H new ATOM 773 N ASP A 55 6.287 2.356 5.738 1.00 0.00 N ATOM 774 CA ASP A 55 6.887 1.578 6.820 1.00 0.00 C ATOM 775 C ASP A 55 8.051 0.743 6.269 1.00 0.00 C ATOM 776 O ASP A 55 7.889 -0.436 5.925 1.00 0.00 O ATOM 777 CB ASP A 55 5.826 0.684 7.484 1.00 0.00 C ATOM 778 CG ASP A 55 5.138 1.372 8.647 1.00 0.00 C ATOM 779 OD1 ASP A 55 4.223 2.186 8.400 1.00 0.00 O1- ATOM 780 OD2 ASP A 55 5.514 1.098 9.806 1.00 0.00 O ATOM 0 H ASP A 55 5.964 1.788 4.955 1.00 0.00 H new ATOM 0 HA ASP A 55 7.277 2.254 7.581 1.00 0.00 H new ATOM 0 HB2 ASP A 55 5.081 0.397 6.742 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.296 -0.234 7.835 1.00 0.00 H new ATOM 785 N SER A 56 9.228 1.379 6.175 1.00 0.00 N ATOM 786 CA SER A 56 10.445 0.737 5.651 1.00 0.00 C ATOM 787 C SER A 56 11.099 -0.218 6.665 1.00 0.00 C ATOM 788 O SER A 56 12.095 -0.879 6.347 1.00 0.00 O ATOM 789 CB SER A 56 11.452 1.809 5.221 1.00 0.00 C ATOM 790 OG SER A 56 10.863 2.732 4.321 1.00 0.00 O ATOM 0 H SER A 56 9.364 2.349 6.459 1.00 0.00 H new ATOM 0 HA SER A 56 10.146 0.135 4.793 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.821 2.338 6.099 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.313 1.335 4.749 1.00 0.00 H new ATOM 0 HG SER A 56 10.445 2.245 3.580 1.00 0.00 H new ATOM 796 N ALA A 57 10.526 -0.297 7.873 1.00 0.00 N ATOM 797 CA ALA A 57 11.047 -1.167 8.931 1.00 0.00 C ATOM 798 C ALA A 57 10.439 -2.571 8.858 1.00 0.00 C ATOM 799 O ALA A 57 11.139 -3.567 9.063 1.00 0.00 O ATOM 800 CB ALA A 57 10.787 -0.547 10.297 1.00 0.00 C ATOM 0 H ALA A 57 9.698 0.234 8.141 1.00 0.00 H new ATOM 0 HA ALA A 57 12.122 -1.265 8.782 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.179 -1.203 11.075 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.282 0.422 10.357 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.714 -0.416 10.439 1.00 0.00 H new ATOM 806 N ARG A 58 9.134 -2.635 8.566 1.00 0.00 N ATOM 807 CA ARG A 58 8.414 -3.907 8.461 1.00 0.00 C ATOM 808 C ARG A 58 8.052 -4.235 7.003 1.00 0.00 C ATOM 809 O ARG A 58 7.318 -5.194 6.737 1.00 0.00 O ATOM 810 CB ARG A 58 7.144 -3.861 9.325 1.00 0.00 C ATOM 811 CG ARG A 58 7.396 -4.055 10.817 1.00 0.00 C ATOM 812 CD ARG A 58 7.465 -2.724 11.549 1.00 0.00 C ATOM 813 NE ARG A 58 8.041 -2.864 12.891 1.00 0.00 N ATOM 814 CZ ARG A 58 7.789 -2.040 13.921 1.00 0.00 C ATOM 815 NH1 ARG A 58 6.968 -1.000 13.786 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 8.365 -2.265 15.093 1.00 0.00 N ATOM 0 H ARG A 58 8.553 -1.814 8.397 1.00 0.00 H new ATOM 0 HA ARG A 58 9.072 -4.697 8.824 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.649 -2.902 9.173 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.456 -4.633 8.981 1.00 0.00 H new ATOM 0 HG2 ARG A 58 6.601 -4.666 11.245 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.329 -4.600 10.962 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.064 -2.022 10.969 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.464 -2.301 11.627 1.00 0.00 H new ATOM 0 HE ARG A 58 8.679 -3.643 13.053 1.00 0.00 H new ATOM 0 HH11 ARG A 58 6.518 -0.818 12.889 1.00 0.00 H new ATOM 0 HH12 ARG A 58 6.789 -0.385 14.580 1.00 0.00 H new ATOM 0 HH21 ARG A 58 8.995 -3.059 15.208 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.179 -1.644 15.880 1.00 0.00 H new ATOM 830 N GLU A 59 8.590 -3.437 6.051 1.00 0.00 N ATOM 831 CA GLU A 59 8.336 -3.607 4.597 1.00 0.00 C ATOM 832 C GLU A 59 6.841 -3.451 4.265 1.00 0.00 C ATOM 833 O GLU A 59 6.258 -4.243 3.511 1.00 0.00 O ATOM 834 CB GLU A 59 8.882 -4.960 4.087 1.00 0.00 C ATOM 835 CG GLU A 59 10.397 -4.992 3.941 1.00 0.00 C ATOM 836 CD GLU A 59 10.864 -4.527 2.575 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.715 -5.299 1.604 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.375 -3.393 2.475 1.00 0.00 O1- ATOM 0 H GLU A 59 9.212 -2.658 6.267 1.00 0.00 H new ATOM 0 HA GLU A 59 8.873 -2.814 4.077 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.575 -5.748 4.775 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.428 -5.185 3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.845 -4.360 4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.753 -6.007 4.116 1.00 0.00 H new ATOM 845 N VAL A 60 6.237 -2.404 4.840 1.00 0.00 N ATOM 846 CA VAL A 60 4.814 -2.101 4.643 1.00 0.00 C ATOM 847 C VAL A 60 4.630 -0.610 4.317 1.00 0.00 C ATOM 848 O VAL A 60 5.555 0.183 4.494 1.00 0.00 O ATOM 849 CB VAL A 60 3.956 -2.455 5.902 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.496 -2.687 5.530 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.495 -3.675 6.650 1.00 0.00 C ATOM 0 H VAL A 60 6.718 -1.745 5.452 1.00 0.00 H new ATOM 0 HA VAL A 60 4.470 -2.716 3.811 1.00 0.00 H new ATOM 0 HB VAL A 60 4.023 -1.594 6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.926 -2.931 6.427 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.088 -1.784 5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.428 -3.512 4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.864 -3.879 7.515 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.491 -4.540 5.986 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.514 -3.477 6.982 1.00 0.00 H new ATOM 861 N CYS A 61 3.436 -0.247 3.816 1.00 0.00 N ATOM 862 CA CYS A 61 3.104 1.144 3.473 1.00 0.00 C ATOM 863 C CYS A 61 1.602 1.351 3.450 1.00 0.00 C ATOM 864 O CYS A 61 0.850 0.457 3.051 1.00 0.00 O ATOM 865 CB CYS A 61 3.677 1.543 2.111 1.00 0.00 C ATOM 866 SG CYS A 61 5.409 2.030 2.187 1.00 0.00 S ATOM 0 H CYS A 61 2.679 -0.907 3.639 1.00 0.00 H new ATOM 0 HA CYS A 61 3.551 1.773 4.243 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.571 0.707 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.092 2.368 1.705 1.00 0.00 H new ATOM 0 HG CYS A 61 6.145 1.100 1.654 1.00 0.00 H new ATOM 872 N LEU A 62 1.176 2.539 3.882 1.00 0.00 N ATOM 873 CA LEU A 62 -0.236 2.898 3.885 1.00 0.00 C ATOM 874 C LEU A 62 -0.546 3.678 2.626 1.00 0.00 C ATOM 875 O LEU A 62 0.210 4.575 2.248 1.00 0.00 O ATOM 876 CB LEU A 62 -0.616 3.733 5.118 1.00 0.00 C ATOM 877 CG LEU A 62 -1.957 3.384 5.815 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.083 3.099 4.811 1.00 0.00 C ATOM 879 CD2 LEU A 62 -1.778 2.208 6.765 1.00 0.00 C ATOM 0 H LEU A 62 1.795 3.269 4.235 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.821 1.979 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.183 3.637 5.853 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.651 4.781 4.821 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.255 4.262 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.000 2.860 5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.247 3.979 4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.803 2.255 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.730 1.979 7.244 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.434 1.338 6.206 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.041 2.464 7.526 1.00 0.00 H new ATOM 891 N VAL A 63 -1.647 3.322 1.978 1.00 0.00 N ATOM 892 CA VAL A 63 -2.040 3.970 0.735 1.00 0.00 C ATOM 893 C VAL A 63 -3.537 4.272 0.715 1.00 0.00 C ATOM 894 O VAL A 63 -4.351 3.490 1.218 1.00 0.00 O ATOM 895 CB VAL A 63 -1.614 3.118 -0.522 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.001 1.782 -0.127 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.761 2.885 -1.489 1.00 0.00 C ATOM 0 H VAL A 63 -2.283 2.589 2.292 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.509 4.920 0.682 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.857 3.714 -1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.723 1.230 -1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.114 1.955 0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.727 1.204 0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.410 2.293 -2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.563 2.350 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.135 3.844 -1.848 1.00 0.00 H new ATOM 907 N GLN A 64 -3.872 5.423 0.124 1.00 0.00 N ATOM 908 CA GLN A 64 -5.258 5.853 -0.031 1.00 0.00 C ATOM 909 C GLN A 64 -5.732 5.401 -1.408 1.00 0.00 C ATOM 910 O GLN A 64 -4.998 5.531 -2.391 1.00 0.00 O ATOM 911 CB GLN A 64 -5.391 7.376 0.118 1.00 0.00 C ATOM 912 CG GLN A 64 -6.806 7.849 0.462 1.00 0.00 C ATOM 913 CD GLN A 64 -6.848 8.735 1.693 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.259 9.817 1.719 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.555 8.282 2.721 1.00 0.00 N ATOM 0 H GLN A 64 -3.190 6.078 -0.258 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.874 5.406 0.750 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.707 7.715 0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.077 7.850 -0.812 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.218 8.395 -0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.445 6.981 0.623 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.027 7.380 2.657 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.626 8.836 3.575 1.00 0.00 H new ATOM 924 N PHE A 65 -6.950 4.885 -1.475 1.00 0.00 N ATOM 925 CA PHE A 65 -7.483 4.357 -2.720 1.00 0.00 C ATOM 926 C PHE A 65 -8.521 5.272 -3.373 1.00 0.00 C ATOM 927 O PHE A 65 -9.018 6.215 -2.751 1.00 0.00 O ATOM 928 CB PHE A 65 -8.033 2.960 -2.443 1.00 0.00 C ATOM 929 CG PHE A 65 -6.950 1.983 -2.060 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.446 1.934 -0.766 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.422 1.133 -3.003 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.440 1.050 -0.434 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.418 0.247 -2.678 1.00 0.00 C ATOM 934 CZ PHE A 65 -4.927 0.205 -1.393 1.00 0.00 C ATOM 0 H PHE A 65 -7.587 4.821 -0.681 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.678 4.302 -3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.770 3.015 -1.642 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.552 2.594 -3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.846 2.595 -0.012 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.800 1.160 -4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.056 1.021 0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -5.016 -0.414 -3.432 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.141 -0.490 -1.137 1.00 0.00 H new ATOM 944 N GLU A 66 -8.832 4.964 -4.648 1.00 0.00 N ATOM 945 CA GLU A 66 -9.778 5.732 -5.473 1.00 0.00 C ATOM 946 C GLU A 66 -11.158 5.893 -4.824 1.00 0.00 C ATOM 947 O GLU A 66 -11.737 6.983 -4.871 1.00 0.00 O ATOM 948 CB GLU A 66 -9.923 5.063 -6.847 1.00 0.00 C ATOM 949 CG GLU A 66 -10.156 6.042 -7.998 1.00 0.00 C ATOM 950 CD GLU A 66 -8.900 6.790 -8.431 1.00 0.00 C ATOM 951 OE1 GLU A 66 -7.833 6.151 -8.571 1.00 0.00 O ATOM 952 OE2 GLU A 66 -8.993 8.017 -8.646 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.427 4.165 -5.137 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.365 6.735 -5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.023 4.484 -7.054 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.754 4.358 -6.810 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.555 5.496 -8.852 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -10.914 6.766 -7.700 1.00 0.00 H new ATOM 959 N ASP A 67 -11.680 4.816 -4.223 1.00 0.00 N ATOM 960 CA ASP A 67 -12.994 4.864 -3.582 1.00 0.00 C ATOM 961 C ASP A 67 -12.882 5.268 -2.091 1.00 0.00 C ATOM 962 O ASP A 67 -13.648 4.802 -1.239 1.00 0.00 O ATOM 963 CB ASP A 67 -13.720 3.519 -3.791 1.00 0.00 C ATOM 964 CG ASP A 67 -15.203 3.579 -3.457 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.997 3.963 -4.341 1.00 0.00 O1- ATOM 966 OD2 ASP A 67 -15.567 3.242 -2.309 1.00 0.00 O ATOM 0 H ASP A 67 -11.215 3.910 -4.169 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.597 5.641 -4.051 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.600 3.207 -4.828 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.245 2.758 -3.172 1.00 0.00 H new ATOM 971 N ASP A 68 -11.904 6.163 -1.796 1.00 0.00 N ATOM 972 CA ASP A 68 -11.655 6.712 -0.440 1.00 0.00 C ATOM 973 C ASP A 68 -11.472 5.626 0.638 1.00 0.00 C ATOM 974 O ASP A 68 -12.216 5.574 1.626 1.00 0.00 O ATOM 975 CB ASP A 68 -12.770 7.698 -0.039 1.00 0.00 C ATOM 976 CG ASP A 68 -12.637 9.037 -0.738 1.00 0.00 C ATOM 977 OD1 ASP A 68 -13.145 9.168 -1.871 1.00 0.00 O ATOM 978 OD2 ASP A 68 -12.025 9.954 -0.151 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.261 6.526 -2.500 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.707 7.246 -0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.740 7.262 -0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.746 7.851 1.040 1.00 0.00 H new ATOM 983 N SER A 69 -10.476 4.761 0.433 1.00 0.00 N ATOM 984 CA SER A 69 -10.184 3.689 1.382 1.00 0.00 C ATOM 985 C SER A 69 -8.737 3.739 1.846 1.00 0.00 C ATOM 986 O SER A 69 -7.817 3.789 1.027 1.00 0.00 O ATOM 987 CB SER A 69 -10.474 2.314 0.764 1.00 0.00 C ATOM 988 OG SER A 69 -11.030 1.432 1.725 1.00 0.00 O ATOM 0 H SER A 69 -9.861 4.783 -0.380 1.00 0.00 H new ATOM 0 HA SER A 69 -10.834 3.838 2.244 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.162 2.426 -0.074 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.553 1.889 0.365 1.00 0.00 H new ATOM 0 HG SER A 69 -11.208 0.563 1.308 1.00 0.00 H new ATOM 994 N GLN A 70 -8.548 3.748 3.170 1.00 0.00 N ATOM 995 CA GLN A 70 -7.211 3.730 3.757 1.00 0.00 C ATOM 996 C GLN A 70 -6.895 2.286 4.120 1.00 0.00 C ATOM 997 O GLN A 70 -7.251 1.797 5.201 1.00 0.00 O ATOM 998 CB GLN A 70 -7.123 4.648 4.985 1.00 0.00 C ATOM 999 CG GLN A 70 -6.480 6.000 4.698 1.00 0.00 C ATOM 1000 CD GLN A 70 -4.963 5.955 4.695 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.335 5.717 5.727 1.00 0.00 O ATOM 1002 NE2 GLN A 70 -4.366 6.194 3.532 1.00 0.00 N ATOM 0 H GLN A 70 -9.306 3.768 3.852 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.481 4.110 3.043 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.126 4.810 5.379 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.552 4.143 5.764 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.828 6.362 3.730 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.814 6.719 5.446 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -4.926 6.387 2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.348 6.185 3.470 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.235 1.610 3.187 1.00 0.00 N ATOM 1012 CA PHE A 71 -5.911 0.201 3.332 1.00 0.00 C ATOM 1013 C PHE A 71 -4.405 -0.022 3.346 1.00 0.00 C ATOM 1014 O PHE A 71 -3.693 0.409 2.435 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.578 -0.563 2.171 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.872 -1.297 2.491 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.638 -1.018 3.625 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.324 -2.275 1.623 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -9.811 -1.705 3.874 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.497 -2.962 1.868 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.240 -2.679 2.995 1.00 0.00 C ATOM 0 H PHE A 71 -5.912 2.024 2.313 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.288 -0.169 4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.778 0.146 1.368 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.862 -1.288 1.785 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.310 -0.256 4.316 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.749 -2.505 0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.392 -1.480 4.756 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.832 -3.721 1.177 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.155 -3.218 3.189 1.00 0.00 H new ATOM 1031 N LEU A 72 -3.931 -0.702 4.404 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.503 -1.006 4.576 1.00 0.00 C ATOM 1033 C LEU A 72 -2.092 -2.142 3.655 1.00 0.00 C ATOM 1034 O LEU A 72 -2.745 -3.189 3.605 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.131 -1.382 6.040 1.00 0.00 C ATOM 1036 CG LEU A 72 -3.228 -1.962 6.969 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -4.258 -0.902 7.321 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -3.897 -3.195 6.363 1.00 0.00 C ATOM 0 H LEU A 72 -4.522 -1.053 5.157 1.00 0.00 H new ATOM 0 HA LEU A 72 -1.964 -0.093 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.319 -2.108 5.997 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.734 -0.487 6.519 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.737 -2.281 7.888 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -5.017 -1.334 7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -3.768 -0.074 7.833 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.730 -0.536 6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -4.659 -3.569 7.047 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -4.361 -2.927 5.414 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -3.149 -3.970 6.195 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.018 -1.912 2.924 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.505 -2.908 1.976 1.00 0.00 C ATOM 1052 C VAL A 73 0.980 -3.179 2.173 1.00 0.00 C ATOM 1053 O VAL A 73 1.738 -2.304 2.600 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.736 -2.514 0.486 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -0.957 -3.757 -0.373 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.898 -1.534 0.324 1.00 0.00 C ATOM 0 H VAL A 73 -0.478 -1.048 2.961 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.077 -3.810 2.192 1.00 0.00 H new ATOM 0 HB VAL A 73 0.166 -2.007 0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.116 -3.459 -1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.081 -4.402 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.832 -4.298 -0.012 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.022 -1.288 -0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.814 -1.990 0.700 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.688 -0.624 0.887 1.00 0.00 H new ATOM 1066 N LEU A 74 1.369 -4.414 1.839 1.00 0.00 N ATOM 1067 CA LEU A 74 2.755 -4.869 1.937 1.00 0.00 C ATOM 1068 C LEU A 74 3.499 -4.564 0.643 1.00 0.00 C ATOM 1069 O LEU A 74 2.911 -4.617 -0.439 1.00 0.00 O ATOM 1070 CB LEU A 74 2.816 -6.393 2.201 1.00 0.00 C ATOM 1071 CG LEU A 74 2.154 -6.939 3.492 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.531 -6.119 4.718 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.638 -7.022 3.347 1.00 0.00 C ATOM 0 H LEU A 74 0.727 -5.127 1.492 1.00 0.00 H new ATOM 0 HA LEU A 74 3.223 -4.342 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.355 -6.897 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.866 -6.687 2.215 1.00 0.00 H new ATOM 0 HG LEU A 74 2.539 -7.948 3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 74 2.045 -6.537 5.599 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.612 -6.144 4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.206 -5.088 4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.205 -7.409 4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.237 -6.029 3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.387 -7.688 2.522 1.00 0.00 H new ATOM 1085 N TRP A 75 4.802 -4.270 0.760 1.00 0.00 N ATOM 1086 CA TRP A 75 5.657 -3.964 -0.411 1.00 0.00 C ATOM 1087 C TRP A 75 5.700 -5.131 -1.414 1.00 0.00 C ATOM 1088 O TRP A 75 6.130 -4.959 -2.557 1.00 0.00 O ATOM 1089 CB TRP A 75 7.087 -3.616 0.037 1.00 0.00 C ATOM 1090 CG TRP A 75 7.222 -2.329 0.822 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.253 -1.685 1.545 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.417 -1.541 0.972 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.768 -0.554 2.120 1.00 0.00 N ATOM 1094 CE2 TRP A 75 8.088 -0.441 1.787 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.730 -1.654 0.496 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 9.019 0.534 2.136 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.652 -0.684 0.846 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.292 0.396 1.659 1.00 0.00 C ATOM 0 H TRP A 75 5.294 -4.236 1.653 1.00 0.00 H new ATOM 0 HA TRP A 75 5.214 -3.103 -0.912 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.469 -4.436 0.645 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.722 -3.552 -0.847 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.231 -2.020 1.647 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.248 0.101 2.705 1.00 0.00 H new ATOM 0 HE3 TRP A 75 10.017 -2.484 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.744 1.370 2.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.667 -0.762 0.485 1.00 0.00 H new ATOM 0 HH2 TRP A 75 11.036 1.136 1.915 1.00 0.00 H new ATOM 1109 N LYS A 76 5.249 -6.312 -0.960 1.00 0.00 N ATOM 1110 CA LYS A 76 5.203 -7.525 -1.790 1.00 0.00 C ATOM 1111 C LYS A 76 3.942 -7.540 -2.663 1.00 0.00 C ATOM 1112 O LYS A 76 3.976 -7.986 -3.813 1.00 0.00 O ATOM 1113 CB LYS A 76 5.224 -8.780 -0.905 1.00 0.00 C ATOM 1114 CG LYS A 76 6.448 -8.889 -0.004 1.00 0.00 C ATOM 1115 CD LYS A 76 6.244 -9.919 1.101 1.00 0.00 C ATOM 1116 CE LYS A 76 6.011 -9.258 2.455 1.00 0.00 C ATOM 1117 NZ LYS A 76 7.276 -8.748 3.052 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.907 -6.452 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 76 6.081 -7.523 -2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 76 4.328 -8.788 -0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.177 -9.662 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 76 7.317 -9.164 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 76 6.661 -7.916 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 76 5.392 -10.553 0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 76 7.118 -10.568 1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 76 5.307 -8.434 2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 76 5.553 -9.976 3.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.073 -8.306 3.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.940 -9.538 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 7.701 -8.043 2.416 1.00 0.00 H new ATOM 1131 N ASP A 77 2.837 -7.044 -2.090 1.00 0.00 N ATOM 1132 CA ASP A 77 1.542 -6.977 -2.779 1.00 0.00 C ATOM 1133 C ASP A 77 1.344 -5.634 -3.503 1.00 0.00 C ATOM 1134 O ASP A 77 0.272 -5.377 -4.064 1.00 0.00 O ATOM 1135 CB ASP A 77 0.410 -7.191 -1.768 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.085 -8.624 -1.747 1.00 0.00 C ATOM 1137 OD1 ASP A 77 0.678 -9.509 -1.304 1.00 0.00 O ATOM 1138 OD2 ASP A 77 -1.234 -8.862 -2.173 1.00 0.00 O1- ATOM 0 H ASP A 77 2.816 -6.679 -1.138 1.00 0.00 H new ATOM 0 HA ASP A 77 1.525 -7.764 -3.533 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.759 -6.916 -0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.420 -6.527 -2.010 1.00 0.00 H new ATOM 1143 N ILE A 78 2.387 -4.796 -3.503 1.00 0.00 N ATOM 1144 CA ILE A 78 2.322 -3.478 -4.139 1.00 0.00 C ATOM 1145 C ILE A 78 3.093 -3.454 -5.466 1.00 0.00 C ATOM 1146 O ILE A 78 4.176 -4.034 -5.582 1.00 0.00 O ATOM 1147 CB ILE A 78 2.843 -2.365 -3.176 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.886 -2.244 -1.977 1.00 0.00 C ATOM 1149 CG2 ILE A 78 2.974 -1.014 -3.891 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.489 -1.595 -0.752 1.00 0.00 C ATOM 0 H ILE A 78 3.285 -5.008 -3.069 1.00 0.00 H new ATOM 0 HA ILE A 78 1.274 -3.274 -4.361 1.00 0.00 H new ATOM 0 HB ILE A 78 3.837 -2.646 -2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.012 -1.669 -2.283 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.534 -3.240 -1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.339 -0.265 -3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.676 -1.107 -4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.000 -0.709 -4.273 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.743 -1.552 0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.345 -2.180 -0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.815 -0.584 -0.999 1.00 0.00 H new ATOM 1162 N SER A 79 2.500 -2.772 -6.455 1.00 0.00 N ATOM 1163 CA SER A 79 3.091 -2.619 -7.785 1.00 0.00 C ATOM 1164 C SER A 79 3.029 -1.142 -8.218 1.00 0.00 C ATOM 1165 O SER A 79 1.941 -0.636 -8.504 1.00 0.00 O ATOM 1166 CB SER A 79 2.356 -3.503 -8.806 1.00 0.00 C ATOM 1167 OG SER A 79 3.272 -4.277 -9.562 1.00 0.00 O ATOM 0 H SER A 79 1.596 -2.311 -6.352 1.00 0.00 H new ATOM 0 HA SER A 79 4.133 -2.935 -7.744 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.660 -4.162 -8.287 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.765 -2.877 -9.475 1.00 0.00 H new ATOM 0 HG SER A 79 2.780 -4.832 -10.203 1.00 0.00 H new ATOM 1173 N PRO A 80 4.186 -0.402 -8.257 1.00 0.00 N ATOM 1174 CA PRO A 80 4.211 1.025 -8.665 1.00 0.00 C ATOM 1175 C PRO A 80 3.528 1.286 -10.013 1.00 0.00 C ATOM 1176 O PRO A 80 3.880 0.680 -11.032 1.00 0.00 O ATOM 1177 CB PRO A 80 5.706 1.342 -8.742 1.00 0.00 C ATOM 1178 CG PRO A 80 6.323 0.414 -7.760 1.00 0.00 C ATOM 1179 CD PRO A 80 5.546 -0.869 -7.882 1.00 0.00 C ATOM 0 HA PRO A 80 3.659 1.651 -7.964 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.097 1.178 -9.746 1.00 0.00 H new ATOM 0 HB3 PRO A 80 5.907 2.383 -8.488 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.379 0.256 -7.978 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.263 0.815 -6.748 1.00 0.00 H new ATOM 0 HD2 PRO A 80 5.970 -1.527 -8.640 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.537 -1.426 -6.945 1.00 0.00 H new ATOM 1187 N ALA A 81 2.539 2.192 -9.994 1.00 0.00 N ATOM 1188 CA ALA A 81 1.765 2.556 -11.189 1.00 0.00 C ATOM 1189 C ALA A 81 2.562 3.449 -12.149 1.00 0.00 C ATOM 1190 O ALA A 81 2.391 3.362 -13.368 1.00 0.00 O ATOM 1191 CB ALA A 81 0.477 3.254 -10.778 1.00 0.00 C ATOM 0 H ALA A 81 2.254 2.692 -9.152 1.00 0.00 H new ATOM 0 HA ALA A 81 1.533 1.634 -11.721 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.092 3.521 -11.668 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -0.117 2.585 -10.155 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.716 4.157 -10.216 1.00 0.00 H new