USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=9 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= 0.107 K(o=0.11,f=-3.5!) USER MOD Single : A 42 THR OG1 : rot -30:sc= 0.991 USER MOD Single : A 47 TYR OH : rot 121:sc= 1.54 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 -40:sc= 0.0209 USER MOD Single : A 61 CYS SG : rot 22:sc= -12! USER MOD Single : A 64 GLN :FLIP amide:sc= -0.973 F(o=-1.9!,f=-0.97) USER MOD Single : A 69 SER OG : rot -95:sc= 0.025 USER MOD Single : A 70 GLN :FLIP amide:sc= -2.1 F(o=-2.8,f=-2.1) 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 8.952 3.321 -2.108 1.00 0.00 N ATOM 376 CA LEU A 31 7.752 3.699 -1.353 1.00 0.00 C ATOM 377 C LEU A 31 7.926 5.077 -0.712 1.00 0.00 C ATOM 378 O LEU A 31 8.783 5.267 0.159 1.00 0.00 O ATOM 379 CB LEU A 31 7.448 2.631 -0.281 1.00 0.00 C ATOM 380 CG LEU A 31 6.513 1.460 -0.686 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.252 1.953 -1.378 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.229 0.440 -1.564 1.00 0.00 C ATOM 0 HA LEU A 31 6.908 3.755 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.396 2.207 0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.006 3.133 0.579 1.00 0.00 H new ATOM 0 HG LEU A 31 6.221 0.967 0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.626 1.101 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.702 2.611 -0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.523 2.500 -2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.540 -0.363 -1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.581 0.926 -2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.079 0.026 -1.022 1.00 0.00 H new ATOM 394 N TRP A 32 7.104 6.036 -1.165 1.00 0.00 N ATOM 395 CA TRP A 32 7.146 7.419 -0.664 1.00 0.00 C ATOM 396 C TRP A 32 5.738 8.024 -0.633 1.00 0.00 C ATOM 397 O TRP A 32 4.854 7.580 -1.369 1.00 0.00 O ATOM 398 CB TRP A 32 8.098 8.287 -1.528 1.00 0.00 C ATOM 399 CG TRP A 32 7.682 8.449 -2.970 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.715 7.495 -3.945 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.176 9.641 -3.592 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.252 8.016 -5.129 1.00 0.00 N ATOM 403 CE2 TRP A 32 6.919 9.330 -4.939 1.00 0.00 C ATOM 404 CE3 TRP A 32 6.911 10.942 -3.142 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.413 10.265 -5.839 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.409 11.869 -4.036 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.165 11.526 -5.371 1.00 0.00 C ATOM 0 H TRP A 32 6.397 5.877 -1.883 1.00 0.00 H new ATOM 0 HA TRP A 32 7.533 7.402 0.355 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.176 9.275 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.094 7.845 -1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 32 8.055 6.479 -3.806 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.170 7.506 -6.008 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.096 11.215 -2.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.223 10.004 -6.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.202 12.874 -3.699 1.00 0.00 H new ATOM 0 HH2 TRP A 32 5.773 12.273 -6.046 1.00 0.00 H new ATOM 418 N GLU A 33 5.547 9.058 0.204 1.00 0.00 N ATOM 419 CA GLU A 33 4.244 9.732 0.345 1.00 0.00 C ATOM 420 C GLU A 33 3.825 10.431 -0.956 1.00 0.00 C ATOM 421 O GLU A 33 4.490 11.366 -1.418 1.00 0.00 O ATOM 422 CB GLU A 33 4.293 10.738 1.498 1.00 0.00 C ATOM 423 CG GLU A 33 4.035 10.111 2.860 1.00 0.00 C ATOM 424 CD GLU A 33 4.151 11.110 3.995 1.00 0.00 C ATOM 425 OE1 GLU A 33 5.276 11.309 4.497 1.00 0.00 O ATOM 426 OE2 GLU A 33 3.116 11.691 4.382 1.00 0.00 O1- ATOM 0 H GLU A 33 6.281 9.447 0.795 1.00 0.00 H new ATOM 0 HA GLU A 33 3.496 8.970 0.566 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.270 11.220 1.508 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.554 11.519 1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.038 9.670 2.870 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.744 9.299 3.022 1.00 0.00 H new ATOM 433 N GLY A 34 2.717 9.952 -1.534 1.00 0.00 N ATOM 434 CA GLY A 34 2.201 10.500 -2.780 1.00 0.00 C ATOM 435 C GLY A 34 2.627 9.679 -3.984 1.00 0.00 C ATOM 436 O GLY A 34 2.717 10.204 -5.098 1.00 0.00 O ATOM 0 H GLY A 34 2.164 9.184 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.113 10.539 -2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.552 11.525 -2.898 1.00 0.00 H new ATOM 440 N GLN A 35 2.886 8.385 -3.751 1.00 0.00 N ATOM 441 CA GLN A 35 3.305 7.469 -4.805 1.00 0.00 C ATOM 442 C GLN A 35 2.112 6.629 -5.257 1.00 0.00 C ATOM 443 O GLN A 35 1.503 5.924 -4.444 1.00 0.00 O ATOM 444 CB GLN A 35 4.475 6.584 -4.290 1.00 0.00 C ATOM 445 CG GLN A 35 4.507 5.141 -4.821 1.00 0.00 C ATOM 446 CD GLN A 35 5.751 4.796 -5.620 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.366 5.648 -6.265 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.119 3.520 -5.584 1.00 0.00 N ATOM 0 H GLN A 35 2.810 7.952 -2.831 1.00 0.00 H new ATOM 0 HA GLN A 35 3.665 8.028 -5.669 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.415 7.069 -4.553 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.428 6.550 -3.202 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.429 4.454 -3.978 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.630 4.977 -5.448 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.580 2.849 -5.037 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.941 3.211 -6.104 1.00 0.00 H new ATOM 457 N ASP A 36 1.779 6.711 -6.555 1.00 0.00 N ATOM 458 CA ASP A 36 0.673 5.927 -7.113 1.00 0.00 C ATOM 459 C ASP A 36 1.086 4.461 -7.168 1.00 0.00 C ATOM 460 O ASP A 36 1.976 4.075 -7.934 1.00 0.00 O ATOM 461 CB ASP A 36 0.268 6.435 -8.502 1.00 0.00 C ATOM 462 CG ASP A 36 -0.476 7.755 -8.443 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.178 8.797 -8.227 1.00 0.00 O1- ATOM 464 OD2 ASP A 36 -1.713 7.748 -8.615 1.00 0.00 O ATOM 0 H ASP A 36 2.257 7.308 -7.230 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.200 6.037 -6.469 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.160 6.552 -9.117 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.360 5.689 -8.989 1.00 0.00 H new ATOM 469 N VAL A 37 0.435 3.663 -6.331 1.00 0.00 N ATOM 470 CA VAL A 37 0.748 2.246 -6.210 1.00 0.00 C ATOM 471 C VAL A 37 -0.386 1.344 -6.670 1.00 0.00 C ATOM 472 O VAL A 37 -1.533 1.778 -6.824 1.00 0.00 O ATOM 473 CB VAL A 37 1.083 1.874 -4.737 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.429 2.449 -4.333 1.00 0.00 C ATOM 475 CG2 VAL A 37 -0.026 2.315 -3.762 1.00 0.00 C ATOM 0 H VAL A 37 -0.320 3.978 -5.721 1.00 0.00 H new ATOM 0 HA VAL A 37 1.609 2.084 -6.858 1.00 0.00 H new ATOM 0 HB VAL A 37 1.141 0.787 -4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.645 2.178 -3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.206 2.048 -4.984 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.403 3.535 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.251 2.035 -2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.152 3.396 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.962 1.826 -4.031 1.00 0.00 H new ATOM 485 N LEU A 38 -0.027 0.082 -6.883 1.00 0.00 N ATOM 486 CA LEU A 38 -0.967 -0.941 -7.280 1.00 0.00 C ATOM 487 C LEU A 38 -1.003 -2.005 -6.201 1.00 0.00 C ATOM 488 O LEU A 38 -0.110 -2.855 -6.095 1.00 0.00 O ATOM 489 CB LEU A 38 -0.576 -1.521 -8.640 1.00 0.00 C ATOM 490 CG LEU A 38 -0.730 -0.557 -9.821 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.005 -1.084 -11.042 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.200 -0.334 -10.133 1.00 0.00 C ATOM 0 H LEU A 38 0.931 -0.254 -6.782 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.966 -0.519 -7.390 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.462 -1.852 -8.593 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.184 -2.405 -8.830 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.287 0.400 -9.546 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.117 -0.385 -11.870 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.065 -1.191 -10.811 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.405 -2.054 -11.323 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.293 0.353 -10.974 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.666 -1.286 -10.388 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.697 0.091 -9.261 1.00 0.00 H new ATOM 504 N ALA A 39 -2.051 -1.923 -5.392 1.00 0.00 N ATOM 505 CA ALA A 39 -2.260 -2.833 -4.283 1.00 0.00 C ATOM 506 C ALA A 39 -3.131 -4.009 -4.716 1.00 0.00 C ATOM 507 O ALA A 39 -4.338 -3.865 -4.932 1.00 0.00 O ATOM 508 CB ALA A 39 -2.887 -2.067 -3.126 1.00 0.00 C ATOM 0 H ALA A 39 -2.782 -1.218 -5.491 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.305 -3.243 -3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.048 -2.743 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.220 -1.261 -2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.842 -1.648 -3.442 1.00 0.00 H new ATOM 514 N ARG A 40 -2.495 -5.172 -4.863 1.00 0.00 N ATOM 515 CA ARG A 40 -3.177 -6.399 -5.281 1.00 0.00 C ATOM 516 C ARG A 40 -4.061 -6.948 -4.156 1.00 0.00 C ATOM 517 O ARG A 40 -3.580 -7.188 -3.043 1.00 0.00 O ATOM 518 CB ARG A 40 -2.135 -7.444 -5.670 1.00 0.00 C ATOM 519 CG ARG A 40 -2.454 -8.199 -6.952 1.00 0.00 C ATOM 520 CD ARG A 40 -1.250 -8.988 -7.451 1.00 0.00 C ATOM 521 NE ARG A 40 -1.551 -10.417 -7.593 1.00 0.00 N ATOM 522 CZ ARG A 40 -0.806 -11.289 -8.288 1.00 0.00 C ATOM 523 NH1 ARG A 40 0.299 -10.902 -8.921 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 -1.176 -12.562 -8.348 1.00 0.00 N ATOM 0 H ARG A 40 -1.496 -5.291 -4.696 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.815 -6.170 -6.135 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.169 -6.952 -5.783 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.035 -8.161 -4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.288 -8.878 -6.777 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.772 -7.495 -7.720 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.927 -8.588 -8.412 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.419 -8.859 -6.757 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.387 -10.773 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.593 -9.926 -8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.852 -11.581 -9.444 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.021 -12.871 -7.868 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.615 -13.232 -8.874 1.00 0.00 H new ATOM 538 N TRP A 41 -5.351 -7.130 -4.452 1.00 0.00 N ATOM 539 CA TRP A 41 -6.302 -7.647 -3.466 1.00 0.00 C ATOM 540 C TRP A 41 -6.522 -9.155 -3.647 1.00 0.00 C ATOM 541 O TRP A 41 -6.203 -9.719 -4.698 1.00 0.00 O ATOM 542 CB TRP A 41 -7.626 -6.866 -3.537 1.00 0.00 C ATOM 543 CG TRP A 41 -8.463 -6.990 -2.285 1.00 0.00 C ATOM 544 CD1 TRP A 41 -9.652 -7.650 -2.158 1.00 0.00 C ATOM 545 CD2 TRP A 41 -8.172 -6.442 -0.986 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.119 -7.546 -0.870 1.00 0.00 N ATOM 547 CE2 TRP A 41 -9.229 -6.811 -0.132 1.00 0.00 C ATOM 548 CE3 TRP A 41 -7.122 -5.675 -0.463 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -9.266 -6.441 1.211 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -7.161 -5.311 0.869 1.00 0.00 C ATOM 551 CH2 TRP A 41 -8.227 -5.694 1.693 1.00 0.00 C ATOM 0 H TRP A 41 -5.759 -6.927 -5.364 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.881 -7.502 -2.471 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.409 -5.813 -3.717 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.205 -7.223 -4.389 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.153 -8.178 -2.956 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -10.988 -7.950 -0.520 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -6.296 -5.374 -1.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -10.087 -6.734 1.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.356 -4.721 1.282 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.228 -5.393 2.730 1.00 0.00 H new ATOM 562 N THR A 42 -7.075 -9.790 -2.601 1.00 0.00 N ATOM 563 CA THR A 42 -7.328 -11.243 -2.584 1.00 0.00 C ATOM 564 C THR A 42 -8.556 -11.666 -3.425 1.00 0.00 C ATOM 565 O THR A 42 -8.893 -12.854 -3.472 1.00 0.00 O ATOM 566 CB THR A 42 -7.459 -11.768 -1.117 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.662 -13.188 -1.111 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.599 -11.089 -0.345 1.00 0.00 C ATOM 0 H THR A 42 -7.359 -9.314 -1.745 1.00 0.00 H new ATOM 0 HA THR A 42 -6.460 -11.705 -3.055 1.00 0.00 H new ATOM 0 HB THR A 42 -6.524 -11.521 -0.614 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.142 -13.453 -1.923 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.644 -11.492 0.667 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.419 -10.015 -0.300 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.545 -11.277 -0.853 1.00 0.00 H new ATOM 576 N ASP A 43 -9.207 -10.700 -4.087 1.00 0.00 N ATOM 577 CA ASP A 43 -10.381 -10.990 -4.924 1.00 0.00 C ATOM 578 C ASP A 43 -9.968 -11.279 -6.378 1.00 0.00 C ATOM 579 O ASP A 43 -10.815 -11.578 -7.228 1.00 0.00 O ATOM 580 CB ASP A 43 -11.409 -9.834 -4.868 1.00 0.00 C ATOM 581 CG ASP A 43 -10.833 -8.448 -5.167 1.00 0.00 C ATOM 582 OD1 ASP A 43 -9.880 -8.347 -5.969 1.00 0.00 O ATOM 583 OD2 ASP A 43 -11.348 -7.462 -4.598 1.00 0.00 O1- ATOM 0 H ASP A 43 -8.943 -9.715 -4.060 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.857 -11.884 -4.522 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -12.207 -10.042 -5.580 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.863 -9.817 -3.877 1.00 0.00 H new ATOM 588 N GLY A 44 -8.656 -11.198 -6.639 1.00 0.00 N ATOM 589 CA GLY A 44 -8.126 -11.437 -7.973 1.00 0.00 C ATOM 590 C GLY A 44 -7.943 -10.155 -8.769 1.00 0.00 C ATOM 591 O GLY A 44 -7.248 -10.148 -9.791 1.00 0.00 O ATOM 0 H GLY A 44 -7.950 -10.969 -5.940 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.168 -11.950 -7.892 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.799 -12.103 -8.513 1.00 0.00 H new ATOM 595 N LEU A 45 -8.571 -9.073 -8.294 1.00 0.00 N ATOM 596 CA LEU A 45 -8.497 -7.771 -8.945 1.00 0.00 C ATOM 597 C LEU A 45 -7.469 -6.866 -8.268 1.00 0.00 C ATOM 598 O LEU A 45 -7.227 -6.972 -7.063 1.00 0.00 O ATOM 599 CB LEU A 45 -9.869 -7.099 -8.930 1.00 0.00 C ATOM 600 CG LEU A 45 -10.900 -7.725 -9.868 1.00 0.00 C ATOM 601 CD1 LEU A 45 -12.219 -7.937 -9.147 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.093 -6.854 -11.096 1.00 0.00 C ATOM 0 H LEU A 45 -9.142 -9.081 -7.449 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.181 -7.930 -9.976 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.260 -7.126 -7.913 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.747 -6.049 -9.196 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.530 -8.698 -10.191 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.940 -8.384 -9.832 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.066 -8.602 -8.297 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.599 -6.978 -8.794 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.830 -7.313 -11.755 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.443 -5.868 -10.791 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.145 -6.756 -11.625 1.00 0.00 H new ATOM 614 N LEU A 46 -6.876 -5.979 -9.073 1.00 0.00 N ATOM 615 CA LEU A 46 -5.872 -5.018 -8.613 1.00 0.00 C ATOM 616 C LEU A 46 -6.550 -3.747 -8.068 1.00 0.00 C ATOM 617 O LEU A 46 -7.732 -3.508 -8.331 1.00 0.00 O ATOM 618 CB LEU A 46 -4.955 -4.676 -9.806 1.00 0.00 C ATOM 619 CG LEU A 46 -3.759 -3.762 -9.544 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.709 -4.450 -8.683 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.177 -3.344 -10.878 1.00 0.00 C ATOM 0 H LEU A 46 -7.082 -5.908 -10.070 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.284 -5.449 -7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.578 -5.612 -10.218 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.569 -4.212 -10.578 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.090 -2.883 -8.991 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.873 -3.771 -8.517 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.148 -4.726 -7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.353 -5.347 -9.190 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.321 -2.690 -10.713 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.857 -4.229 -11.429 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.934 -2.812 -11.454 1.00 0.00 H new ATOM 633 N TYR A 47 -5.780 -2.935 -7.328 1.00 0.00 N ATOM 634 CA TYR A 47 -6.283 -1.692 -6.739 1.00 0.00 C ATOM 635 C TYR A 47 -5.283 -0.561 -6.983 1.00 0.00 C ATOM 636 O TYR A 47 -4.082 -0.742 -6.767 1.00 0.00 O ATOM 637 CB TYR A 47 -6.490 -1.834 -5.213 1.00 0.00 C ATOM 638 CG TYR A 47 -7.654 -2.700 -4.713 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.641 -3.226 -5.551 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.761 -2.968 -3.352 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.680 -3.983 -5.048 1.00 0.00 C ATOM 642 CE2 TYR A 47 -8.798 -3.726 -2.846 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.754 -4.230 -3.697 1.00 0.00 C ATOM 644 OH TYR A 47 -10.788 -4.987 -3.193 1.00 0.00 O ATOM 0 H TYR A 47 -4.798 -3.123 -7.124 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.240 -1.469 -7.210 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.570 -2.237 -4.789 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.619 -0.833 -4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.590 -3.037 -6.613 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.016 -2.574 -2.676 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.432 -4.380 -5.713 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.858 -3.923 -1.786 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.425 -5.772 -2.733 1.00 0.00 H new ATOM 654 N LEU A 48 -5.778 0.595 -7.434 1.00 0.00 N ATOM 655 CA LEU A 48 -4.922 1.757 -7.678 1.00 0.00 C ATOM 656 C LEU A 48 -5.027 2.722 -6.502 1.00 0.00 C ATOM 657 O LEU A 48 -6.130 3.083 -6.083 1.00 0.00 O ATOM 658 CB LEU A 48 -5.297 2.451 -9.007 1.00 0.00 C ATOM 659 CG LEU A 48 -4.491 3.716 -9.387 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.050 3.379 -9.759 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.171 4.445 -10.537 1.00 0.00 C ATOM 0 H LEU A 48 -6.765 0.750 -7.637 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.888 1.425 -7.768 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.188 1.724 -9.812 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.352 2.721 -8.963 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.464 4.365 -8.512 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.518 4.294 -10.019 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.558 2.901 -8.912 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.044 2.700 -10.612 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.595 5.333 -10.796 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.229 3.785 -11.403 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.177 4.739 -10.237 1.00 0.00 H new ATOM 673 N GLY A 49 -3.869 3.128 -5.982 1.00 0.00 N ATOM 674 CA GLY A 49 -3.841 4.032 -4.843 1.00 0.00 C ATOM 675 C GLY A 49 -2.627 4.938 -4.803 1.00 0.00 C ATOM 676 O GLY A 49 -1.803 4.929 -5.717 1.00 0.00 O ATOM 0 H GLY A 49 -2.952 2.847 -6.329 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.740 4.648 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.873 3.445 -3.925 1.00 0.00 H new ATOM 680 N THR A 50 -2.553 5.743 -3.740 1.00 0.00 N ATOM 681 CA THR A 50 -1.438 6.661 -3.508 1.00 0.00 C ATOM 682 C THR A 50 -0.969 6.511 -2.071 1.00 0.00 C ATOM 683 O THR A 50 -1.786 6.398 -1.156 1.00 0.00 O ATOM 684 CB THR A 50 -1.797 8.140 -3.787 1.00 0.00 C ATOM 685 OG1 THR A 50 -3.081 8.242 -4.418 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.738 8.782 -4.677 1.00 0.00 C ATOM 0 H THR A 50 -3.268 5.775 -3.014 1.00 0.00 H new ATOM 0 HA THR A 50 -0.646 6.396 -4.209 1.00 0.00 H new ATOM 0 HB THR A 50 -1.832 8.665 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.290 9.185 -4.584 1.00 0.00 H new ATOM 0 HG21 THR A 50 -1.003 9.822 -4.865 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.231 8.739 -4.179 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.684 8.244 -5.624 1.00 0.00 H new ATOM 694 N ILE A 51 0.348 6.526 -1.880 1.00 0.00 N ATOM 695 CA ILE A 51 0.959 6.328 -0.558 1.00 0.00 C ATOM 696 C ILE A 51 0.732 7.503 0.396 1.00 0.00 C ATOM 697 O ILE A 51 1.178 8.625 0.152 1.00 0.00 O ATOM 698 CB ILE A 51 2.481 6.005 -0.700 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.670 4.765 -1.607 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.169 5.792 0.661 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.114 3.468 -1.033 1.00 0.00 C ATOM 0 H ILE A 51 1.023 6.675 -2.630 1.00 0.00 H new ATOM 0 HA ILE A 51 0.455 5.473 -0.107 1.00 0.00 H new ATOM 0 HB ILE A 51 2.959 6.870 -1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.191 4.957 -2.567 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.734 4.633 -1.803 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.225 5.571 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.073 6.696 1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.697 4.958 1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.291 2.654 -1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.610 3.246 -0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.042 3.575 -0.864 1.00 0.00 H new ATOM 713 N LYS A 52 0.021 7.201 1.483 1.00 0.00 N ATOM 714 CA LYS A 52 -0.275 8.175 2.533 1.00 0.00 C ATOM 715 C LYS A 52 0.712 8.024 3.696 1.00 0.00 C ATOM 716 O LYS A 52 0.960 8.981 4.434 1.00 0.00 O ATOM 717 CB LYS A 52 -1.709 7.991 3.036 1.00 0.00 C ATOM 718 CG LYS A 52 -2.443 9.301 3.280 1.00 0.00 C ATOM 719 CD LYS A 52 -3.728 9.082 4.071 1.00 0.00 C ATOM 720 CE LYS A 52 -3.585 9.539 5.517 1.00 0.00 C ATOM 721 NZ LYS A 52 -3.701 11.019 5.649 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.366 6.274 1.660 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.173 9.176 2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.267 7.402 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.689 7.418 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.793 9.988 3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.678 9.771 2.325 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.545 9.626 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.994 8.025 4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.351 9.060 6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.620 9.215 5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.598 11.288 6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.954 11.477 5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.632 11.327 5.302 1.00 0.00 H new ATOM 735 N LYS A 53 1.269 6.807 3.844 1.00 0.00 N ATOM 736 CA LYS A 53 2.237 6.495 4.904 1.00 0.00 C ATOM 737 C LYS A 53 3.209 5.414 4.428 1.00 0.00 C ATOM 738 O LYS A 53 2.903 4.665 3.495 1.00 0.00 O ATOM 739 CB LYS A 53 1.522 6.035 6.187 1.00 0.00 C ATOM 740 CG LYS A 53 1.909 6.827 7.435 1.00 0.00 C ATOM 741 CD LYS A 53 1.121 8.132 7.562 1.00 0.00 C ATOM 742 CE LYS A 53 2.047 9.336 7.591 1.00 0.00 C ATOM 743 NZ LYS A 53 1.294 10.620 7.529 1.00 0.00 N1+ ATOM 0 H LYS A 53 1.059 6.018 3.233 1.00 0.00 H new ATOM 0 HA LYS A 53 2.796 7.403 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.445 6.115 6.039 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.743 4.981 6.355 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.737 6.214 8.320 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.975 7.051 7.405 1.00 0.00 H new ATOM 0 HD2 LYS A 53 0.428 8.224 6.726 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.521 8.110 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.646 9.311 8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.740 9.281 6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.963 11.416 7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.742 10.656 6.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.651 10.685 8.344 1.00 0.00 H new ATOM 757 N VAL A 54 4.372 5.335 5.081 1.00 0.00 N ATOM 758 CA VAL A 54 5.405 4.358 4.717 1.00 0.00 C ATOM 759 C VAL A 54 5.993 3.686 5.961 1.00 0.00 C ATOM 760 O VAL A 54 6.278 4.344 6.967 1.00 0.00 O ATOM 761 CB VAL A 54 6.551 5.010 3.872 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.711 4.044 3.627 1.00 0.00 C ATOM 763 CG2 VAL A 54 6.023 5.510 2.533 1.00 0.00 C ATOM 0 H VAL A 54 4.623 5.936 5.866 1.00 0.00 H new ATOM 0 HA VAL A 54 4.919 3.600 4.103 1.00 0.00 H new ATOM 0 HB VAL A 54 6.925 5.851 4.456 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.481 4.542 3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.132 3.731 4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.348 3.170 3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.838 5.958 1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.606 4.674 1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.246 6.256 2.704 1.00 0.00 H new ATOM 773 N ASP A 55 6.161 2.367 5.859 1.00 0.00 N ATOM 774 CA ASP A 55 6.739 1.551 6.922 1.00 0.00 C ATOM 775 C ASP A 55 7.955 0.790 6.372 1.00 0.00 C ATOM 776 O ASP A 55 7.876 -0.404 6.050 1.00 0.00 O ATOM 777 CB ASP A 55 5.685 0.588 7.493 1.00 0.00 C ATOM 778 CG ASP A 55 4.942 1.181 8.674 1.00 0.00 C ATOM 779 OD1 ASP A 55 5.497 1.163 9.794 1.00 0.00 O ATOM 780 OD2 ASP A 55 3.807 1.665 8.480 1.00 0.00 O1- ATOM 0 H ASP A 55 5.898 1.834 5.030 1.00 0.00 H new ATOM 0 HA ASP A 55 7.070 2.193 7.738 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.971 0.329 6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.171 -0.338 7.800 1.00 0.00 H new ATOM 785 N SER A 56 9.082 1.509 6.255 1.00 0.00 N ATOM 786 CA SER A 56 10.341 0.952 5.725 1.00 0.00 C ATOM 787 C SER A 56 11.024 -0.021 6.702 1.00 0.00 C ATOM 788 O SER A 56 12.003 -0.682 6.338 1.00 0.00 O ATOM 789 CB SER A 56 11.300 2.091 5.374 1.00 0.00 C ATOM 790 OG SER A 56 12.248 1.679 4.405 1.00 0.00 O ATOM 0 H SER A 56 9.149 2.491 6.524 1.00 0.00 H new ATOM 0 HA SER A 56 10.087 0.380 4.832 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.735 2.943 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 56 11.817 2.426 6.273 1.00 0.00 H new ATOM 0 HG SER A 56 12.547 0.768 4.606 1.00 0.00 H new ATOM 796 N ALA A 57 10.498 -0.107 7.930 1.00 0.00 N ATOM 797 CA ALA A 57 11.050 -0.997 8.956 1.00 0.00 C ATOM 798 C ALA A 57 10.410 -2.386 8.903 1.00 0.00 C ATOM 799 O ALA A 57 11.080 -3.393 9.155 1.00 0.00 O ATOM 800 CB ALA A 57 10.866 -0.383 10.335 1.00 0.00 C ATOM 0 H ALA A 57 9.688 0.431 8.237 1.00 0.00 H new ATOM 0 HA ALA A 57 12.115 -1.117 8.756 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.279 -1.052 11.089 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.383 0.576 10.378 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.804 -0.232 10.527 1.00 0.00 H new ATOM 806 N ARG A 58 9.113 -2.427 8.573 1.00 0.00 N ATOM 807 CA ARG A 58 8.364 -3.685 8.488 1.00 0.00 C ATOM 808 C ARG A 58 8.030 -4.057 7.033 1.00 0.00 C ATOM 809 O ARG A 58 7.322 -5.040 6.785 1.00 0.00 O ATOM 810 CB ARG A 58 7.076 -3.579 9.316 1.00 0.00 C ATOM 811 CG ARG A 58 7.302 -3.712 10.818 1.00 0.00 C ATOM 812 CD ARG A 58 6.985 -5.116 11.308 1.00 0.00 C ATOM 813 NE ARG A 58 7.427 -5.327 12.691 1.00 0.00 N ATOM 814 CZ ARG A 58 6.609 -5.509 13.738 1.00 0.00 C ATOM 815 NH1 ARG A 58 5.285 -5.516 13.588 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 7.123 -5.687 14.947 1.00 0.00 N ATOM 0 H ARG A 58 8.559 -1.598 8.360 1.00 0.00 H new ATOM 0 HA ARG A 58 8.995 -4.477 8.891 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.601 -2.619 9.112 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.381 -4.354 8.992 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.338 -3.469 11.054 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.677 -2.992 11.346 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.911 -5.290 11.240 1.00 0.00 H new ATOM 0 HD3 ARG A 58 7.468 -5.845 10.657 1.00 0.00 H new ATOM 0 HE ARG A 58 8.431 -5.336 12.869 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.876 -5.381 12.663 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.681 -5.656 14.398 1.00 0.00 H new ATOM 0 HH21 ARG A 58 8.135 -5.685 15.076 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.507 -5.826 15.748 1.00 0.00 H new ATOM 830 N GLU A 59 8.561 -3.273 6.064 1.00 0.00 N ATOM 831 CA GLU A 59 8.330 -3.491 4.612 1.00 0.00 C ATOM 832 C GLU A 59 6.838 -3.370 4.251 1.00 0.00 C ATOM 833 O GLU A 59 6.288 -4.177 3.491 1.00 0.00 O ATOM 834 CB GLU A 59 8.902 -4.849 4.152 1.00 0.00 C ATOM 835 CG GLU A 59 10.413 -4.845 3.974 1.00 0.00 C ATOM 836 CD GLU A 59 10.833 -4.459 2.568 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.645 -5.281 1.647 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.346 -3.335 2.389 1.00 0.00 O1- ATOM 0 H GLU A 59 9.161 -2.473 6.265 1.00 0.00 H new ATOM 0 HA GLU A 59 8.863 -2.704 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.633 -5.613 4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.434 -5.130 3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.857 -4.149 4.686 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.805 -5.835 4.208 1.00 0.00 H new ATOM 845 N VAL A 60 6.201 -2.336 4.810 1.00 0.00 N ATOM 846 CA VAL A 60 4.776 -2.061 4.581 1.00 0.00 C ATOM 847 C VAL A 60 4.573 -0.566 4.288 1.00 0.00 C ATOM 848 O VAL A 60 5.483 0.238 4.493 1.00 0.00 O ATOM 849 CB VAL A 60 3.890 -2.469 5.803 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.452 -2.737 5.378 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.441 -3.688 6.543 1.00 0.00 C ATOM 0 H VAL A 60 6.655 -1.667 5.432 1.00 0.00 H new ATOM 0 HA VAL A 60 4.466 -2.662 3.726 1.00 0.00 H new ATOM 0 HB VAL A 60 3.910 -1.622 6.489 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.861 -3.018 6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.031 -1.837 4.930 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.433 -3.548 4.650 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.789 -3.929 7.382 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.485 -4.538 5.862 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.442 -3.467 6.913 1.00 0.00 H new ATOM 861 N CYS A 61 3.382 -0.211 3.777 1.00 0.00 N ATOM 862 CA CYS A 61 3.032 1.184 3.462 1.00 0.00 C ATOM 863 C CYS A 61 1.526 1.366 3.423 1.00 0.00 C ATOM 864 O CYS A 61 0.793 0.455 3.027 1.00 0.00 O ATOM 865 CB CYS A 61 3.615 1.622 2.115 1.00 0.00 C ATOM 866 SG CYS A 61 5.327 2.190 2.220 1.00 0.00 S ATOM 0 H CYS A 61 2.639 -0.879 3.572 1.00 0.00 H new ATOM 0 HA CYS A 61 3.459 1.803 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.560 0.788 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.000 2.423 1.705 1.00 0.00 H new ATOM 0 HG CYS A 61 5.882 1.699 3.288 1.00 0.00 H new ATOM 872 N LEU A 62 1.077 2.551 3.838 1.00 0.00 N ATOM 873 CA LEU A 62 -0.340 2.883 3.822 1.00 0.00 C ATOM 874 C LEU A 62 -0.639 3.702 2.586 1.00 0.00 C ATOM 875 O LEU A 62 0.105 4.629 2.256 1.00 0.00 O ATOM 876 CB LEU A 62 -0.765 3.666 5.073 1.00 0.00 C ATOM 877 CG LEU A 62 -2.113 3.261 5.727 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.198 2.955 4.687 1.00 0.00 C ATOM 879 CD2 LEU A 62 -1.921 2.076 6.663 1.00 0.00 C ATOM 0 H LEU A 62 1.679 3.296 4.189 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.905 1.951 3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.020 3.563 5.822 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.818 4.723 4.811 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.456 4.118 6.306 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.121 2.677 5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.374 3.839 4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.871 2.132 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.878 1.808 7.111 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.533 1.227 6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.214 2.344 7.449 1.00 0.00 H new ATOM 891 N VAL A 63 -1.721 3.350 1.905 1.00 0.00 N ATOM 892 CA VAL A 63 -2.107 4.032 0.679 1.00 0.00 C ATOM 893 C VAL A 63 -3.611 4.294 0.636 1.00 0.00 C ATOM 894 O VAL A 63 -4.414 3.477 1.099 1.00 0.00 O ATOM 895 CB VAL A 63 -1.640 3.233 -0.596 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.028 1.886 -0.236 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.764 3.031 -1.601 1.00 0.00 C ATOM 0 H VAL A 63 -2.348 2.594 2.182 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.600 4.997 0.673 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.873 3.851 -1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.721 1.371 -1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.159 2.040 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.765 1.281 0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.388 2.475 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.574 2.472 -1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.136 4.001 -1.931 1.00 0.00 H new ATOM 907 N GLN A 64 -3.967 5.453 0.069 1.00 0.00 N ATOM 908 CA GLN A 64 -5.362 5.845 -0.109 1.00 0.00 C ATOM 909 C GLN A 64 -5.784 5.409 -1.514 1.00 0.00 C ATOM 910 O GLN A 64 -4.977 5.474 -2.446 1.00 0.00 O ATOM 911 CB GLN A 64 -5.544 7.360 0.073 1.00 0.00 C ATOM 912 CG GLN A 64 -6.975 7.781 0.423 1.00 0.00 C ATOM 913 CD GLN A 64 -7.055 8.585 1.709 1.00 0.00 C ATOM 914 OE1 GLN A 64 -7.788 8.063 2.686 1.00 0.00 O flip ATOM 915 NE2 GLN A 64 -6.470 9.663 1.821 1.00 0.00 N flip ATOM 0 H GLN A 64 -3.296 6.140 -0.276 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.986 5.364 0.644 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.873 7.704 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.243 7.864 -0.845 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.385 8.372 -0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.598 6.891 0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -5.918 10.027 1.044 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -6.538 10.192 2.690 1.00 0.00 H new ATOM 924 N PHE A 65 -7.030 4.981 -1.667 1.00 0.00 N ATOM 925 CA PHE A 65 -7.497 4.471 -2.951 1.00 0.00 C ATOM 926 C PHE A 65 -8.530 5.367 -3.638 1.00 0.00 C ATOM 927 O PHE A 65 -8.943 6.395 -3.094 1.00 0.00 O ATOM 928 CB PHE A 65 -8.026 3.055 -2.729 1.00 0.00 C ATOM 929 CG PHE A 65 -6.943 2.100 -2.290 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.493 2.069 -0.976 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.361 1.261 -3.204 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.483 1.208 -0.597 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.351 0.396 -2.834 1.00 0.00 C ATOM 934 CZ PHE A 65 -4.913 0.370 -1.529 1.00 0.00 C ATOM 0 H PHE A 65 -7.731 4.976 -0.926 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.655 4.461 -3.644 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.814 3.078 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.477 2.690 -3.651 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.938 2.726 -0.243 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.698 1.277 -4.230 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.141 1.192 0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -4.905 -0.260 -3.567 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.124 -0.307 -1.237 1.00 0.00 H new ATOM 944 N GLU A 66 -8.937 4.944 -4.855 1.00 0.00 N ATOM 945 CA GLU A 66 -9.896 5.673 -5.698 1.00 0.00 C ATOM 946 C GLU A 66 -11.263 5.839 -5.037 1.00 0.00 C ATOM 947 O GLU A 66 -11.860 6.918 -5.111 1.00 0.00 O ATOM 948 CB GLU A 66 -10.061 4.945 -7.033 1.00 0.00 C ATOM 949 CG GLU A 66 -9.835 5.828 -8.252 1.00 0.00 C ATOM 950 CD GLU A 66 -8.364 5.988 -8.597 1.00 0.00 C ATOM 951 OE1 GLU A 66 -7.729 4.982 -8.973 1.00 0.00 O ATOM 952 OE2 GLU A 66 -7.848 7.121 -8.485 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.603 4.078 -5.279 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.490 6.673 -5.852 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.362 4.109 -7.068 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -11.065 4.524 -7.084 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.360 5.401 -9.107 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -10.270 6.811 -8.069 1.00 0.00 H new ATOM 959 N ASP A 67 -11.756 4.771 -4.393 1.00 0.00 N ATOM 960 CA ASP A 67 -13.058 4.820 -3.731 1.00 0.00 C ATOM 961 C ASP A 67 -12.927 5.275 -2.258 1.00 0.00 C ATOM 962 O ASP A 67 -13.698 4.856 -1.387 1.00 0.00 O ATOM 963 CB ASP A 67 -13.754 3.454 -3.869 1.00 0.00 C ATOM 964 CG ASP A 67 -15.241 3.509 -3.560 1.00 0.00 C ATOM 965 OD1 ASP A 67 -16.020 3.888 -4.459 1.00 0.00 O ATOM 966 OD2 ASP A 67 -15.623 3.172 -2.419 1.00 0.00 O1- ATOM 0 H ASP A 67 -11.275 3.874 -4.319 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.683 5.568 -4.219 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.613 3.082 -4.884 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.276 2.740 -3.199 1.00 0.00 H new ATOM 971 N ASP A 68 -11.933 6.164 -2.003 1.00 0.00 N ATOM 972 CA ASP A 68 -11.656 6.745 -0.667 1.00 0.00 C ATOM 973 C ASP A 68 -11.497 5.676 0.431 1.00 0.00 C ATOM 974 O ASP A 68 -12.226 5.672 1.434 1.00 0.00 O ATOM 975 CB ASP A 68 -12.741 7.772 -0.286 1.00 0.00 C ATOM 976 CG ASP A 68 -12.381 9.179 -0.721 1.00 0.00 C ATOM 977 OD1 ASP A 68 -12.350 9.435 -1.943 1.00 0.00 O ATOM 978 OD2 ASP A 68 -12.129 10.027 0.162 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.297 6.499 -2.726 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.696 7.256 -0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.687 7.484 -0.744 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.891 7.755 0.794 1.00 0.00 H new ATOM 983 N SER A 69 -10.536 4.772 0.226 1.00 0.00 N ATOM 984 CA SER A 69 -10.268 3.699 1.180 1.00 0.00 C ATOM 985 C SER A 69 -8.826 3.725 1.663 1.00 0.00 C ATOM 986 O SER A 69 -7.901 3.862 0.860 1.00 0.00 O ATOM 987 CB SER A 69 -10.559 2.331 0.552 1.00 0.00 C ATOM 988 OG SER A 69 -10.945 1.391 1.539 1.00 0.00 O ATOM 0 H SER A 69 -9.931 4.764 -0.595 1.00 0.00 H new ATOM 0 HA SER A 69 -10.926 3.860 2.034 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.350 2.429 -0.191 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.673 1.971 0.029 1.00 0.00 H new ATOM 0 HG SER A 69 -10.162 0.873 1.821 1.00 0.00 H new ATOM 994 N GLN A 70 -8.651 3.615 2.983 1.00 0.00 N ATOM 995 CA GLN A 70 -7.323 3.561 3.583 1.00 0.00 C ATOM 996 C GLN A 70 -7.002 2.102 3.876 1.00 0.00 C ATOM 997 O GLN A 70 -7.372 1.557 4.924 1.00 0.00 O ATOM 998 CB GLN A 70 -7.244 4.421 4.854 1.00 0.00 C ATOM 999 CG GLN A 70 -6.627 5.794 4.625 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.110 5.768 4.587 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.548 5.822 3.385 1.00 0.00 O flip ATOM 1002 NE2 GLN A 70 -4.453 5.701 5.626 1.00 0.00 N flip ATOM 0 H GLN A 70 -9.417 3.562 3.654 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.587 3.972 2.892 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.248 4.546 5.260 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.660 3.890 5.606 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.001 6.201 3.686 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.953 6.468 5.417 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -4.928 5.661 6.528 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.434 5.685 5.585 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.322 1.475 2.922 1.00 0.00 N ATOM 1012 CA PHE A 71 -5.983 0.063 3.007 1.00 0.00 C ATOM 1013 C PHE A 71 -4.473 -0.138 3.039 1.00 0.00 C ATOM 1014 O PHE A 71 -3.758 0.304 2.135 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.621 -0.663 1.803 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.991 -1.283 2.029 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.779 -0.985 3.144 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.498 -2.167 1.091 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -10.025 -1.560 3.307 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.743 -2.744 1.252 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.506 -2.441 2.362 1.00 0.00 C ATOM 0 H PHE A 71 -5.992 1.931 2.072 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.374 -0.355 3.934 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.700 0.047 0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.940 -1.450 1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.409 -0.296 3.889 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.910 -2.410 0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.622 -1.319 4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.119 -3.432 0.510 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.478 -2.893 2.490 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.000 -0.810 4.102 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.568 -1.092 4.287 1.00 0.00 C ATOM 1033 C LEU A 72 -2.124 -2.204 3.354 1.00 0.00 C ATOM 1034 O LEU A 72 -2.780 -3.244 3.247 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.207 -1.489 5.751 1.00 0.00 C ATOM 1036 CG LEU A 72 -3.305 -2.103 6.656 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -4.357 -1.066 7.016 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -3.946 -3.337 6.021 1.00 0.00 C ATOM 0 H LEU A 72 -4.593 -1.170 4.850 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.044 -0.165 4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.383 -2.201 5.705 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.830 -0.596 6.250 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.819 -2.430 7.576 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -5.116 -1.523 7.651 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -3.886 -0.240 7.549 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.824 -0.691 6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -4.710 -3.735 6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -4.403 -3.061 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -3.183 -4.096 5.850 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.015 -1.964 2.678 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.470 -2.941 1.724 1.00 0.00 C ATOM 1052 C VAL A 73 1.004 -3.232 1.971 1.00 0.00 C ATOM 1053 O VAL A 73 1.754 -2.376 2.447 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.628 -2.505 0.238 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -0.846 -3.721 -0.663 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.751 -1.485 0.058 1.00 0.00 C ATOM 0 H VAL A 73 -0.468 -1.107 2.764 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.062 -3.840 1.895 1.00 0.00 H new ATOM 0 HB VAL A 73 0.301 -2.017 -0.058 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -0.954 -3.393 -1.697 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.010 -4.392 -0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.749 -4.246 -0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -1.826 -1.208 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.694 -1.921 0.387 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.535 -0.597 0.652 1.00 0.00 H new ATOM 1066 N LEU A 74 1.393 -4.462 1.616 1.00 0.00 N ATOM 1067 CA LEU A 74 2.769 -4.933 1.745 1.00 0.00 C ATOM 1068 C LEU A 74 3.552 -4.582 0.486 1.00 0.00 C ATOM 1069 O LEU A 74 3.000 -4.617 -0.616 1.00 0.00 O ATOM 1070 CB LEU A 74 2.808 -6.465 1.958 1.00 0.00 C ATOM 1071 CG LEU A 74 2.098 -7.043 3.210 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.426 -6.253 4.468 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.587 -7.120 3.003 1.00 0.00 C ATOM 0 H LEU A 74 0.756 -5.159 1.230 1.00 0.00 H new ATOM 0 HA LEU A 74 3.218 -4.446 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.370 -6.936 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.854 -6.771 1.996 1.00 0.00 H new ATOM 0 HG LEU A 74 2.478 -8.055 3.349 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.907 -6.693 5.320 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.501 -6.280 4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.105 -5.219 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.118 -7.529 3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.195 -6.121 2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.369 -7.765 2.152 1.00 0.00 H new ATOM 1085 N TRP A 75 4.845 -4.267 0.650 1.00 0.00 N ATOM 1086 CA TRP A 75 5.725 -3.906 -0.483 1.00 0.00 C ATOM 1087 C TRP A 75 5.808 -5.022 -1.543 1.00 0.00 C ATOM 1088 O TRP A 75 6.271 -4.784 -2.661 1.00 0.00 O ATOM 1089 CB TRP A 75 7.135 -3.550 0.018 1.00 0.00 C ATOM 1090 CG TRP A 75 7.230 -2.265 0.814 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.228 -1.636 1.511 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.408 -1.462 1.009 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.706 -0.497 2.103 1.00 0.00 N ATOM 1094 CE2 TRP A 75 8.038 -0.367 1.815 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.738 -1.556 0.578 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.945 0.617 2.198 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.635 -0.577 0.960 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.235 0.497 1.763 1.00 0.00 C ATOM 0 H TRP A 75 5.310 -4.254 1.557 1.00 0.00 H new ATOM 0 HA TRP A 75 5.280 -3.034 -0.961 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.502 -4.370 0.636 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.801 -3.476 -0.842 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.210 -1.989 1.582 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.157 0.151 2.668 1.00 0.00 H new ATOM 0 HE3 TRP A 75 10.057 -2.380 -0.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.640 1.447 2.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.662 -0.642 0.633 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.960 1.246 2.045 1.00 0.00 H new ATOM 1109 N LYS A 76 5.352 -6.233 -1.175 1.00 0.00 N ATOM 1110 CA LYS A 76 5.354 -7.390 -2.087 1.00 0.00 C ATOM 1111 C LYS A 76 4.087 -7.418 -2.964 1.00 0.00 C ATOM 1112 O LYS A 76 4.139 -7.845 -4.121 1.00 0.00 O ATOM 1113 CB LYS A 76 5.499 -8.717 -1.310 1.00 0.00 C ATOM 1114 CG LYS A 76 4.616 -8.851 -0.066 1.00 0.00 C ATOM 1115 CD LYS A 76 4.327 -10.309 0.255 1.00 0.00 C ATOM 1116 CE LYS A 76 3.992 -10.499 1.727 1.00 0.00 C ATOM 1117 NZ LYS A 76 5.188 -10.893 2.523 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.976 -6.436 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 76 6.218 -7.281 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.271 -9.541 -1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 76 6.541 -8.830 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.109 -8.381 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.678 -8.319 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.496 -10.660 -0.357 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.193 -10.918 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.578 -9.573 2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 76 3.221 -11.263 1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 4.917 -11.012 3.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.568 -11.789 2.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.914 -10.153 2.448 1.00 0.00 H new ATOM 1131 N ASP A 77 2.962 -6.958 -2.396 1.00 0.00 N ATOM 1132 CA ASP A 77 1.675 -6.913 -3.108 1.00 0.00 C ATOM 1133 C ASP A 77 1.475 -5.570 -3.822 1.00 0.00 C ATOM 1134 O ASP A 77 0.405 -5.310 -4.390 1.00 0.00 O ATOM 1135 CB ASP A 77 0.524 -7.146 -2.123 1.00 0.00 C ATOM 1136 CG ASP A 77 0.016 -8.574 -2.151 1.00 0.00 C ATOM 1137 OD1 ASP A 77 0.643 -9.440 -1.504 1.00 0.00 O1- ATOM 1138 OD2 ASP A 77 -1.007 -8.827 -2.821 1.00 0.00 O ATOM 0 H ASP A 77 2.918 -6.609 -1.438 1.00 0.00 H new ATOM 0 HA ASP A 77 1.683 -7.702 -3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.858 -6.902 -1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.296 -6.468 -2.360 1.00 0.00 H new ATOM 1143 N ILE A 78 2.515 -4.734 -3.805 1.00 0.00 N ATOM 1144 CA ILE A 78 2.457 -3.412 -4.421 1.00 0.00 C ATOM 1145 C ILE A 78 3.256 -3.360 -5.731 1.00 0.00 C ATOM 1146 O ILE A 78 4.345 -3.931 -5.836 1.00 0.00 O ATOM 1147 CB ILE A 78 2.953 -2.315 -3.433 1.00 0.00 C ATOM 1148 CG1 ILE A 78 2.014 -2.260 -2.212 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.023 -0.943 -4.110 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.609 -1.601 -0.991 1.00 0.00 C ATOM 0 H ILE A 78 3.410 -4.953 -3.368 1.00 0.00 H new ATOM 0 HA ILE A 78 1.413 -3.213 -4.662 1.00 0.00 H new ATOM 0 HB ILE A 78 3.961 -2.575 -3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.107 -1.725 -2.492 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.717 -3.276 -1.952 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.373 -0.201 -3.393 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.714 -0.988 -4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.032 -0.663 -4.468 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.879 -1.607 -0.182 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.499 -2.147 -0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.879 -0.572 -1.228 1.00 0.00 H new ATOM 1162 N SER A 79 2.678 -2.663 -6.716 1.00 0.00 N ATOM 1163 CA SER A 79 3.292 -2.471 -8.028 1.00 0.00 C ATOM 1164 C SER A 79 3.201 -0.986 -8.421 1.00 0.00 C ATOM 1165 O SER A 79 2.109 -0.507 -8.739 1.00 0.00 O ATOM 1166 CB SER A 79 2.600 -3.347 -9.085 1.00 0.00 C ATOM 1167 OG SER A 79 3.550 -3.974 -9.928 1.00 0.00 O ATOM 0 H SER A 79 1.766 -2.215 -6.621 1.00 0.00 H new ATOM 0 HA SER A 79 4.339 -2.768 -7.977 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.991 -4.104 -8.592 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.925 -2.735 -9.684 1.00 0.00 H new ATOM 0 HG SER A 79 3.085 -4.527 -10.590 1.00 0.00 H new ATOM 1173 N PRO A 80 4.331 -0.208 -8.386 1.00 0.00 N ATOM 1174 CA PRO A 80 4.321 1.232 -8.745 1.00 0.00 C ATOM 1175 C PRO A 80 3.637 1.517 -10.088 1.00 0.00 C ATOM 1176 O PRO A 80 4.025 0.977 -11.130 1.00 0.00 O ATOM 1177 CB PRO A 80 5.808 1.587 -8.802 1.00 0.00 C ATOM 1178 CG PRO A 80 6.433 0.660 -7.823 1.00 0.00 C ATOM 1179 CD PRO A 80 5.692 -0.642 -7.975 1.00 0.00 C ATOM 0 HA PRO A 80 3.751 1.823 -8.028 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.215 1.445 -9.803 1.00 0.00 H new ATOM 0 HB3 PRO A 80 5.981 2.629 -8.533 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.496 0.533 -8.026 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.346 1.045 -6.807 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.154 -1.284 -8.725 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.671 -1.205 -7.042 1.00 0.00 H new ATOM 1187 N ALA A 81 2.604 2.369 -10.032 1.00 0.00 N ATOM 1188 CA ALA A 81 1.818 2.748 -11.210 1.00 0.00 C ATOM 1189 C ALA A 81 2.532 3.817 -12.058 1.00 0.00 C ATOM 1190 O ALA A 81 3.701 4.128 -11.811 1.00 0.00 O ATOM 1191 CB ALA A 81 0.439 3.229 -10.764 1.00 0.00 C ATOM 0 H ALA A 81 2.292 2.813 -9.169 1.00 0.00 H new ATOM 0 HA ALA A 81 1.705 1.871 -11.847 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.148 3.512 -11.638 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -0.070 2.428 -10.229 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.550 4.092 -10.107 1.00 0.00 H new