USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 36 CYS SG : rot -85:sc= 1.22 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.0148 X(o=2.3,f=2.4) USER MOD Set 1.3: A 47 CYS SG : rot 98:sc= 1.06 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.0291 (180deg=-0.316) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0732 (180deg=-0.374) USER MOD Single : A 35 THR OG1 : rot 61:sc= 1.23 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= -0.453 (180deg=-0.453) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -3.207 3.231 -5.746 1.00 0.00 N ATOM 400 CA LYS A 27 -3.913 2.534 -6.816 1.00 0.00 C ATOM 401 C LYS A 27 -4.049 1.035 -6.525 1.00 0.00 C ATOM 402 O LYS A 27 -5.144 0.485 -6.634 1.00 0.00 O ATOM 403 CB LYS A 27 -3.200 2.752 -8.155 1.00 0.00 C ATOM 404 CG LYS A 27 -3.082 4.214 -8.555 1.00 0.00 C ATOM 405 CD LYS A 27 -4.446 4.839 -8.804 1.00 0.00 C ATOM 406 CE LYS A 27 -4.321 6.276 -9.287 1.00 0.00 C ATOM 407 NZ LYS A 27 -3.590 6.365 -10.581 1.00 0.00 N ATOM 0 HA LYS A 27 -4.918 2.952 -6.874 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.202 2.318 -8.099 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.739 2.214 -8.935 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.566 4.766 -7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.473 4.297 -9.455 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.987 4.251 -9.545 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.033 4.812 -7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.315 6.708 -9.401 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.800 6.868 -8.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.769 7.292 -11.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.570 6.253 -10.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.920 5.612 -11.218 1.00 0.00 H new ATOM 421 N PRO A 28 -2.948 0.344 -6.151 1.00 0.00 N ATOM 422 CA PRO A 28 -2.996 -1.094 -5.860 1.00 0.00 C ATOM 423 C PRO A 28 -3.762 -1.403 -4.578 1.00 0.00 C ATOM 424 O PRO A 28 -4.375 -2.463 -4.452 1.00 0.00 O ATOM 425 CB PRO A 28 -1.525 -1.480 -5.713 1.00 0.00 C ATOM 426 CG PRO A 28 -0.852 -0.225 -5.286 1.00 0.00 C ATOM 427 CD PRO A 28 -1.585 0.890 -5.979 1.00 0.00 C ATOM 0 HA PRO A 28 -3.517 -1.648 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.394 -2.271 -4.975 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.116 -1.850 -6.653 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.895 -0.107 -4.203 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.202 -0.232 -5.564 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.589 1.802 -5.381 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.127 1.139 -6.936 1.00 0.00 H new ATOM 435 N GLU A 29 -3.722 -0.473 -3.628 1.00 0.00 N ATOM 436 CA GLU A 29 -4.414 -0.654 -2.357 1.00 0.00 C ATOM 437 C GLU A 29 -5.914 -0.796 -2.580 1.00 0.00 C ATOM 438 O GLU A 29 -6.584 -1.573 -1.898 1.00 0.00 O ATOM 439 CB GLU A 29 -4.137 0.522 -1.419 1.00 0.00 C ATOM 440 CG GLU A 29 -4.230 0.158 0.053 1.00 0.00 C ATOM 441 CD GLU A 29 -3.173 -0.847 0.469 1.00 0.00 C ATOM 442 OE1 GLU A 29 -3.346 -2.048 0.170 1.00 0.00 O ATOM 443 OE2 GLU A 29 -2.172 -0.433 1.091 1.00 0.00 O ATOM 0 H GLU A 29 -3.219 0.410 -3.714 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.038 -1.567 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.141 0.915 -1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.846 1.322 -1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.126 1.061 0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.218 -0.251 0.261 1.00 0.00 H new ATOM 450 N LYS A 30 -6.437 -0.040 -3.541 1.00 0.00 N ATOM 451 CA LYS A 30 -7.858 -0.083 -3.862 1.00 0.00 C ATOM 452 C LYS A 30 -8.247 -1.460 -4.389 1.00 0.00 C ATOM 453 O LYS A 30 -9.307 -1.988 -4.053 1.00 0.00 O ATOM 454 CB LYS A 30 -8.201 0.989 -4.900 1.00 0.00 C ATOM 455 CG LYS A 30 -9.662 0.984 -5.320 1.00 0.00 C ATOM 456 CD LYS A 30 -9.943 2.047 -6.368 1.00 0.00 C ATOM 457 CE LYS A 30 -11.377 1.972 -6.864 1.00 0.00 C ATOM 458 NZ LYS A 30 -11.674 0.658 -7.500 1.00 0.00 N ATOM 0 H LYS A 30 -5.896 0.610 -4.111 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.421 0.114 -2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.952 1.969 -4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.578 0.842 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.925 0.003 -5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.293 1.155 -4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.753 3.034 -5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.259 1.922 -7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.059 2.134 -6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.556 2.772 -7.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.530 0.741 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.872 0.372 -8.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.828 -0.058 -6.762 1.00 0.00 H new ATOM 472 N GLU A 31 -7.381 -2.036 -5.217 1.00 0.00 N ATOM 473 CA GLU A 31 -7.631 -3.354 -5.787 1.00 0.00 C ATOM 474 C GLU A 31 -7.661 -4.415 -4.691 1.00 0.00 C ATOM 475 O GLU A 31 -8.524 -5.293 -4.688 1.00 0.00 O ATOM 476 CB GLU A 31 -6.557 -3.700 -6.822 1.00 0.00 C ATOM 477 CG GLU A 31 -6.740 -5.070 -7.455 1.00 0.00 C ATOM 478 CD GLU A 31 -8.032 -5.181 -8.240 1.00 0.00 C ATOM 479 OE1 GLU A 31 -9.075 -5.493 -7.627 1.00 0.00 O ATOM 480 OE2 GLU A 31 -8.001 -4.958 -9.468 1.00 0.00 O ATOM 0 H GLU A 31 -6.501 -1.611 -5.508 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.603 -3.334 -6.281 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.563 -2.943 -7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.578 -3.657 -6.345 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.898 -5.276 -8.116 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.726 -5.831 -6.675 1.00 0.00 H new ATOM 487 N GLU A 32 -6.713 -4.323 -3.762 1.00 0.00 N ATOM 488 CA GLU A 32 -6.631 -5.270 -2.655 1.00 0.00 C ATOM 489 C GLU A 32 -7.901 -5.230 -1.810 1.00 0.00 C ATOM 490 O GLU A 32 -8.489 -6.269 -1.506 1.00 0.00 O ATOM 491 CB GLU A 32 -5.413 -4.960 -1.782 1.00 0.00 C ATOM 492 CG GLU A 32 -4.087 -5.136 -2.503 1.00 0.00 C ATOM 493 CD GLU A 32 -3.842 -6.569 -2.933 1.00 0.00 C ATOM 494 OE1 GLU A 32 -3.257 -7.337 -2.138 1.00 0.00 O ATOM 495 OE2 GLU A 32 -4.235 -6.926 -4.064 1.00 0.00 O ATOM 0 H GLU A 32 -5.991 -3.602 -3.754 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.525 -6.272 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.487 -3.934 -1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.430 -5.609 -0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.066 -4.489 -3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.277 -4.813 -1.849 1.00 0.00 H new ATOM 502 N ARG A 33 -8.315 -4.024 -1.436 1.00 0.00 N ATOM 503 CA ARG A 33 -9.514 -3.842 -0.625 1.00 0.00 C ATOM 504 C ARG A 33 -10.729 -4.459 -1.311 1.00 0.00 C ATOM 505 O ARG A 33 -11.471 -5.230 -0.705 1.00 0.00 O ATOM 506 CB ARG A 33 -9.757 -2.352 -0.366 1.00 0.00 C ATOM 507 CG ARG A 33 -10.954 -2.073 0.528 1.00 0.00 C ATOM 508 CD ARG A 33 -11.198 -0.580 0.681 1.00 0.00 C ATOM 509 NE ARG A 33 -11.447 0.069 -0.604 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.778 1.351 -0.732 1.00 0.00 C ATOM 511 NH1 ARG A 33 -11.901 2.117 0.344 1.00 0.00 N ATOM 512 NH2 ARG A 33 -11.987 1.868 -1.935 1.00 0.00 N ATOM 0 H ARG A 33 -7.837 -3.157 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.362 -4.348 0.329 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.866 -1.922 0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.902 -1.846 -1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.841 -2.547 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.789 -2.518 1.509 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.051 -0.418 1.340 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.334 -0.119 1.159 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.362 -0.493 -1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.742 1.723 1.271 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.155 3.100 0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.894 1.282 -2.765 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.241 2.851 -2.030 1.00 0.00 H new ATOM 526 N ASP A 34 -10.923 -4.112 -2.581 1.00 0.00 N ATOM 527 CA ASP A 34 -12.045 -4.633 -3.353 1.00 0.00 C ATOM 528 C ASP A 34 -12.010 -6.158 -3.398 1.00 0.00 C ATOM 529 O ASP A 34 -13.053 -6.813 -3.377 1.00 0.00 O ATOM 530 CB ASP A 34 -12.022 -4.066 -4.774 1.00 0.00 C ATOM 531 CG ASP A 34 -13.144 -4.612 -5.633 1.00 0.00 C ATOM 532 OD1 ASP A 34 -14.259 -4.051 -5.580 1.00 0.00 O ATOM 533 OD2 ASP A 34 -12.909 -5.601 -6.360 1.00 0.00 O ATOM 0 H ASP A 34 -10.318 -3.473 -3.096 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.968 -4.323 -2.863 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.098 -2.980 -4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.065 -4.300 -5.240 1.00 0.00 H new ATOM 538 N THR A 35 -10.805 -6.717 -3.454 1.00 0.00 N ATOM 539 CA THR A 35 -10.635 -8.163 -3.498 1.00 0.00 C ATOM 540 C THR A 35 -11.156 -8.812 -2.221 1.00 0.00 C ATOM 541 O THR A 35 -11.893 -9.796 -2.272 1.00 0.00 O ATOM 542 CB THR A 35 -9.156 -8.551 -3.697 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.675 -8.024 -4.940 1.00 0.00 O ATOM 544 CG2 THR A 35 -8.980 -10.063 -3.683 1.00 0.00 C ATOM 0 H THR A 35 -9.932 -6.189 -3.470 1.00 0.00 H new ATOM 0 HA THR A 35 -11.211 -8.526 -4.349 1.00 0.00 H new ATOM 0 HB THR A 35 -8.582 -8.128 -2.873 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.748 -7.047 -4.931 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.928 -10.308 -3.825 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.319 -10.460 -2.726 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.568 -10.505 -4.488 1.00 0.00 H new ATOM 552 N CYS A 36 -10.771 -8.254 -1.077 1.00 0.00 N ATOM 553 CA CYS A 36 -11.204 -8.782 0.211 1.00 0.00 C ATOM 554 C CYS A 36 -12.720 -8.683 0.357 1.00 0.00 C ATOM 555 O CYS A 36 -13.366 -9.601 0.865 1.00 0.00 O ATOM 556 CB CYS A 36 -10.518 -8.028 1.353 1.00 0.00 C ATOM 557 SG CYS A 36 -10.925 -8.655 3.000 1.00 0.00 S ATOM 0 H CYS A 36 -10.162 -7.438 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 36 -10.920 -9.833 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.438 -8.081 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.796 -6.975 1.298 1.00 0.00 H new ATOM 0 HG CYS A 36 -12.032 -8.110 3.411 1.00 0.00 H new ATOM 563 N ILE A 37 -13.279 -7.565 -0.094 1.00 0.00 N ATOM 564 CA ILE A 37 -14.717 -7.342 -0.017 1.00 0.00 C ATOM 565 C ILE A 37 -15.465 -8.267 -0.975 1.00 0.00 C ATOM 566 O ILE A 37 -16.621 -8.619 -0.738 1.00 0.00 O ATOM 567 CB ILE A 37 -15.074 -5.875 -0.337 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.340 -4.929 0.618 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.579 -5.660 -0.250 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.488 -3.465 0.261 1.00 0.00 C ATOM 0 H ILE A 37 -12.756 -6.798 -0.517 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.023 -7.563 1.005 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.755 -5.655 -1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -14.714 -5.086 1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.281 -5.186 0.627 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -16.812 -4.620 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.081 -6.310 -0.966 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -16.923 -5.896 0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -13.941 -2.858 0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.087 -3.292 -0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.543 -3.190 0.281 1.00 0.00 H new ATOM 582 N LEU A 38 -14.797 -8.662 -2.055 1.00 0.00 N ATOM 583 CA LEU A 38 -15.403 -9.545 -3.047 1.00 0.00 C ATOM 584 C LEU A 38 -15.444 -10.989 -2.551 1.00 0.00 C ATOM 585 O LEU A 38 -16.435 -11.692 -2.747 1.00 0.00 O ATOM 586 CB LEU A 38 -14.635 -9.472 -4.366 1.00 0.00 C ATOM 587 CG LEU A 38 -15.248 -10.275 -5.517 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.648 -9.774 -5.837 1.00 0.00 C ATOM 589 CD2 LEU A 38 -14.361 -10.198 -6.748 1.00 0.00 C ATOM 0 H LEU A 38 -13.838 -8.385 -2.265 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.427 -9.208 -3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.563 -8.428 -4.670 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.618 -9.826 -4.197 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.321 -11.317 -5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.065 -10.358 -6.657 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.282 -9.880 -4.957 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.601 -8.724 -6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -14.811 -10.774 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -14.257 -9.158 -7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.378 -10.607 -6.514 1.00 0.00 H new ATOM 601 N PHE A 39 -14.362 -11.424 -1.909 1.00 0.00 N ATOM 602 CA PHE A 39 -14.277 -12.788 -1.393 1.00 0.00 C ATOM 603 C PHE A 39 -14.974 -12.922 -0.042 1.00 0.00 C ATOM 604 O PHE A 39 -15.980 -13.620 0.078 1.00 0.00 O ATOM 605 CB PHE A 39 -12.815 -13.223 -1.268 1.00 0.00 C ATOM 606 CG PHE A 39 -12.186 -13.606 -2.577 1.00 0.00 C ATOM 607 CD1 PHE A 39 -12.450 -14.839 -3.152 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.332 -12.735 -3.234 1.00 0.00 C ATOM 609 CE1 PHE A 39 -11.874 -15.196 -4.356 1.00 0.00 C ATOM 610 CE2 PHE A 39 -10.753 -13.085 -4.438 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.024 -14.317 -5.001 1.00 0.00 C ATOM 0 H PHE A 39 -13.535 -10.854 -1.734 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.787 -13.438 -2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.240 -12.411 -0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.754 -14.070 -0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.114 -15.529 -2.653 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.116 -11.770 -2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.087 -16.160 -4.793 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.089 -12.396 -4.939 1.00 0.00 H new ATOM 0 HZ PHE A 39 -10.573 -14.593 -5.943 1.00 0.00 H new ATOM 621 N ASN A 40 -14.438 -12.248 0.972 1.00 0.00 N ATOM 622 CA ASN A 40 -15.010 -12.307 2.314 1.00 0.00 C ATOM 623 C ASN A 40 -16.399 -11.679 2.344 1.00 0.00 C ATOM 624 O ASN A 40 -17.364 -12.308 2.777 1.00 0.00 O ATOM 625 CB ASN A 40 -14.095 -11.604 3.317 1.00 0.00 C ATOM 626 CG ASN A 40 -12.730 -12.258 3.415 1.00 0.00 C ATOM 627 OD1 ASN A 40 -12.516 -13.153 4.233 1.00 0.00 O ATOM 628 ND2 ASN A 40 -11.799 -11.815 2.579 1.00 0.00 N ATOM 0 H ASN A 40 -13.611 -11.656 0.891 1.00 0.00 H new ATOM 0 HA ASN A 40 -15.101 -13.356 2.594 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -13.974 -10.561 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -14.567 -11.607 4.299 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -10.862 -12.218 2.598 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -12.020 -11.071 1.917 1.00 0.00 H new ATOM 635 N GLY A 41 -16.493 -10.436 1.884 1.00 0.00 N ATOM 636 CA GLY A 41 -17.771 -9.748 1.868 1.00 0.00 C ATOM 637 C GLY A 41 -17.697 -8.367 2.490 1.00 0.00 C ATOM 638 O GLY A 41 -16.611 -7.813 2.658 1.00 0.00 O ATOM 0 H GLY A 41 -15.709 -9.893 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.120 -9.661 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.508 -10.345 2.405 1.00 0.00 H new ATOM 642 N GLN A 42 -18.856 -7.811 2.831 1.00 0.00 N ATOM 643 CA GLN A 42 -18.921 -6.486 3.439 1.00 0.00 C ATOM 644 C GLN A 42 -19.458 -6.573 4.865 1.00 0.00 C ATOM 645 O GLN A 42 -19.502 -5.577 5.585 1.00 0.00 O ATOM 646 CB GLN A 42 -19.805 -5.558 2.600 1.00 0.00 C ATOM 647 CG GLN A 42 -19.744 -4.100 3.030 1.00 0.00 C ATOM 648 CD GLN A 42 -20.688 -3.215 2.238 1.00 0.00 C ATOM 649 OE1 GLN A 42 -21.739 -3.663 1.781 1.00 0.00 O ATOM 650 NE2 GLN A 42 -20.315 -1.951 2.074 1.00 0.00 N ATOM 0 H GLN A 42 -19.763 -8.258 2.697 1.00 0.00 H new ATOM 0 HA GLN A 42 -17.912 -6.076 3.473 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -19.505 -5.632 1.555 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -20.837 -5.902 2.660 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -19.988 -4.028 4.090 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -18.724 -3.733 2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -19.434 -1.624 2.471 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -20.909 -1.308 1.551 1.00 0.00 H new ATOM 659 N ASP A 43 -19.864 -7.773 5.266 1.00 0.00 N ATOM 660 CA ASP A 43 -20.399 -7.990 6.606 1.00 0.00 C ATOM 661 C ASP A 43 -19.328 -8.543 7.541 1.00 0.00 C ATOM 662 O ASP A 43 -19.213 -8.113 8.689 1.00 0.00 O ATOM 663 CB ASP A 43 -21.591 -8.947 6.551 1.00 0.00 C ATOM 664 CG ASP A 43 -22.728 -8.404 5.706 1.00 0.00 C ATOM 665 OD1 ASP A 43 -22.694 -8.593 4.473 1.00 0.00 O ATOM 666 OD2 ASP A 43 -23.652 -7.790 6.280 1.00 0.00 O ATOM 0 H ASP A 43 -19.833 -8.610 4.683 1.00 0.00 H new ATOM 0 HA ASP A 43 -20.731 -7.028 6.997 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -21.266 -9.905 6.146 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -21.951 -9.134 7.563 1.00 0.00 H new ATOM 719 N CYS A 47 -14.410 -5.608 6.380 1.00 0.00 N ATOM 720 CA CYS A 47 -13.130 -5.321 5.740 1.00 0.00 C ATOM 721 C CYS A 47 -12.559 -4.001 6.251 1.00 0.00 C ATOM 722 O CYS A 47 -11.866 -3.288 5.527 1.00 0.00 O ATOM 723 CB CYS A 47 -13.306 -5.267 4.223 1.00 0.00 C ATOM 724 SG CYS A 47 -13.806 -6.839 3.482 1.00 0.00 S ATOM 0 HA CYS A 47 -12.430 -6.118 5.989 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -14.052 -4.510 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -12.368 -4.946 3.770 1.00 0.00 H new ATOM 0 HG CYS A 47 -15.093 -6.841 3.295 1.00 0.00 H new ATOM 730 N LYS A 48 -12.853 -3.693 7.511 1.00 0.00 N ATOM 731 CA LYS A 48 -12.393 -2.458 8.137 1.00 0.00 C ATOM 732 C LYS A 48 -10.872 -2.341 8.101 1.00 0.00 C ATOM 733 O LYS A 48 -10.330 -1.241 8.185 1.00 0.00 O ATOM 734 CB LYS A 48 -12.881 -2.395 9.585 1.00 0.00 C ATOM 735 CG LYS A 48 -14.394 -2.481 9.723 1.00 0.00 C ATOM 736 CD LYS A 48 -14.804 -3.077 11.063 1.00 0.00 C ATOM 737 CE LYS A 48 -14.417 -2.173 12.224 1.00 0.00 C ATOM 738 NZ LYS A 48 -14.804 -2.763 13.535 1.00 0.00 N ATOM 0 H LYS A 48 -13.412 -4.288 8.123 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.808 -1.624 7.571 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.426 -3.210 10.148 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.536 -1.464 10.036 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.826 -1.486 9.620 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.799 -3.090 8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -15.881 -3.241 11.074 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -14.332 -4.051 11.188 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.341 -1.999 12.207 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -14.899 -1.202 12.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.524 -2.119 14.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.834 -2.906 13.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.325 -3.678 13.659 1.00 0.00 H new ATOM 752 N GLU A 49 -10.189 -3.475 7.977 1.00 0.00 N ATOM 753 CA GLU A 49 -8.729 -3.481 7.936 1.00 0.00 C ATOM 754 C GLU A 49 -8.214 -2.872 6.636 1.00 0.00 C ATOM 755 O GLU A 49 -7.363 -1.982 6.652 1.00 0.00 O ATOM 756 CB GLU A 49 -8.196 -4.907 8.082 1.00 0.00 C ATOM 757 CG GLU A 49 -8.601 -5.583 9.381 1.00 0.00 C ATOM 758 CD GLU A 49 -7.976 -6.955 9.542 1.00 0.00 C ATOM 759 OE1 GLU A 49 -8.358 -7.875 8.789 1.00 0.00 O ATOM 760 OE2 GLU A 49 -7.104 -7.110 10.423 1.00 0.00 O ATOM 0 H GLU A 49 -10.619 -4.397 7.903 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.371 -2.876 8.769 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.554 -5.506 7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.108 -4.887 8.018 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.308 -4.953 10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -9.687 -5.676 9.415 1.00 0.00 H new ATOM 767 N PHE A 50 -8.743 -3.350 5.515 1.00 0.00 N ATOM 768 CA PHE A 50 -8.331 -2.857 4.206 1.00 0.00 C ATOM 769 C PHE A 50 -8.843 -1.442 3.964 1.00 0.00 C ATOM 770 O PHE A 50 -8.198 -0.648 3.279 1.00 0.00 O ATOM 771 CB PHE A 50 -8.834 -3.790 3.102 1.00 0.00 C ATOM 772 CG PHE A 50 -8.079 -5.085 3.021 1.00 0.00 C ATOM 773 CD1 PHE A 50 -8.475 -6.182 3.770 1.00 0.00 C ATOM 774 CD2 PHE A 50 -6.973 -5.206 2.197 1.00 0.00 C ATOM 775 CE1 PHE A 50 -7.782 -7.375 3.696 1.00 0.00 C ATOM 776 CE2 PHE A 50 -6.276 -6.396 2.118 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.680 -7.482 2.870 1.00 0.00 C ATOM 0 H PHE A 50 -9.457 -4.078 5.486 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.241 -2.835 4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.889 -4.004 3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.763 -3.277 2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.335 -6.103 4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.651 -4.359 1.609 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.102 -8.223 4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.416 -6.477 1.469 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.135 -8.413 2.812 1.00 0.00 H new ATOM 787 N ILE A 51 -10.001 -1.130 4.532 1.00 0.00 N ATOM 788 CA ILE A 51 -10.594 0.191 4.372 1.00 0.00 C ATOM 789 C ILE A 51 -9.766 1.255 5.088 1.00 0.00 C ATOM 790 O ILE A 51 -9.368 2.251 4.485 1.00 0.00 O ATOM 791 CB ILE A 51 -12.044 0.228 4.897 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.937 -0.680 4.044 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.575 1.657 4.899 1.00 0.00 C ATOM 794 CD1 ILE A 51 -14.353 -0.810 4.566 1.00 0.00 C ATOM 0 H ILE A 51 -10.547 -1.772 5.106 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.605 0.407 3.304 1.00 0.00 H new ATOM 0 HB ILE A 51 -12.054 -0.140 5.923 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.969 -0.290 3.027 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.487 -1.671 3.991 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.599 1.664 5.272 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.950 2.276 5.542 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.556 2.054 3.884 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.924 -1.468 3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -14.333 -1.229 5.572 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.823 0.173 4.592 1.00 0.00 H new ATOM 806 N GLU A 52 -9.510 1.041 6.377 1.00 0.00 N ATOM 807 CA GLU A 52 -8.729 1.991 7.162 1.00 0.00 C ATOM 808 C GLU A 52 -7.296 2.078 6.643 1.00 0.00 C ATOM 809 O GLU A 52 -6.700 3.154 6.623 1.00 0.00 O ATOM 810 CB GLU A 52 -8.727 1.596 8.643 1.00 0.00 C ATOM 811 CG GLU A 52 -7.921 0.343 8.945 1.00 0.00 C ATOM 812 CD GLU A 52 -8.056 -0.103 10.387 1.00 0.00 C ATOM 813 OE1 GLU A 52 -8.975 -0.898 10.678 1.00 0.00 O ATOM 814 OE2 GLU A 52 -7.244 0.341 11.226 1.00 0.00 O ATOM 0 H GLU A 52 -9.830 0.223 6.896 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.195 2.971 7.060 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.327 2.423 9.229 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -9.756 1.442 8.969 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -8.248 -0.462 8.287 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -6.870 0.529 8.723 1.00 0.00 H new ATOM 821 N LYS A 53 -6.753 0.939 6.222 1.00 0.00 N ATOM 822 CA LYS A 53 -5.390 0.883 5.703 1.00 0.00 C ATOM 823 C LYS A 53 -5.236 1.749 4.457 1.00 0.00 C ATOM 824 O LYS A 53 -4.295 2.535 4.349 1.00 0.00 O ATOM 825 CB LYS A 53 -5.005 -0.563 5.396 1.00 0.00 C ATOM 826 CG LYS A 53 -3.661 -0.711 4.701 1.00 0.00 C ATOM 827 CD LYS A 53 -3.179 -2.155 4.714 1.00 0.00 C ATOM 828 CE LYS A 53 -4.162 -3.086 4.019 1.00 0.00 C ATOM 829 NZ LYS A 53 -4.477 -2.633 2.638 1.00 0.00 N ATOM 0 H LYS A 53 -7.237 0.041 6.230 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.720 1.276 6.467 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.985 -1.128 6.328 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.778 -1.009 4.769 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.743 -0.364 3.671 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.924 -0.076 5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.208 -2.219 4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.036 -2.481 5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.745 -4.093 3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.082 -3.142 4.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.150 -3.295 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.898 -1.683 2.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -3.603 -2.604 2.074 1.00 0.00 H new ATOM 843 N TYR A 54 -6.163 1.601 3.517 1.00 0.00 N ATOM 844 CA TYR A 54 -6.131 2.372 2.279 1.00 0.00 C ATOM 845 C TYR A 54 -6.417 3.848 2.549 1.00 0.00 C ATOM 846 O TYR A 54 -5.890 4.729 1.870 1.00 0.00 O ATOM 847 CB TYR A 54 -7.150 1.809 1.282 1.00 0.00 C ATOM 848 CG TYR A 54 -7.535 2.774 0.180 1.00 0.00 C ATOM 849 CD1 TYR A 54 -6.625 3.134 -0.807 1.00 0.00 C ATOM 850 CD2 TYR A 54 -8.808 3.325 0.132 1.00 0.00 C ATOM 851 CE1 TYR A 54 -6.976 4.016 -1.811 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.166 4.208 -0.870 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.247 4.550 -1.838 1.00 0.00 C ATOM 854 OH TYR A 54 -8.599 5.430 -2.837 1.00 0.00 O ATOM 0 H TYR A 54 -6.947 0.953 3.589 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.132 2.291 1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.740 0.905 0.832 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.049 1.516 1.824 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.628 2.718 -0.789 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.531 3.060 0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.258 4.286 -2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.161 4.628 -0.894 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.529 5.712 -2.712 1.00 0.00 H new ATOM 864 N LYS A 55 -7.252 4.108 3.549 1.00 0.00 N ATOM 865 CA LYS A 55 -7.624 5.473 3.904 1.00 0.00 C ATOM 866 C LYS A 55 -6.419 6.268 4.406 1.00 0.00 C ATOM 867 O LYS A 55 -6.164 7.382 3.945 1.00 0.00 O ATOM 868 CB LYS A 55 -8.724 5.456 4.967 1.00 0.00 C ATOM 869 CG LYS A 55 -9.288 6.831 5.284 1.00 0.00 C ATOM 870 CD LYS A 55 -10.402 6.754 6.317 1.00 0.00 C ATOM 871 CE LYS A 55 -9.873 6.340 7.682 1.00 0.00 C ATOM 872 NZ LYS A 55 -10.948 6.321 8.711 1.00 0.00 N ATOM 0 H LYS A 55 -7.685 3.390 4.129 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.998 5.965 3.006 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.534 4.810 4.629 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.326 5.016 5.882 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.491 7.475 5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.669 7.288 4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.894 7.724 6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.156 6.040 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -9.421 5.351 7.611 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.087 7.029 7.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.547 6.034 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.363 7.271 8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.686 5.645 8.429 1.00 0.00 H new ATOM 886 N GLU A 56 -5.680 5.691 5.348 1.00 0.00 N ATOM 887 CA GLU A 56 -4.510 6.354 5.916 1.00 0.00 C ATOM 888 C GLU A 56 -3.338 6.354 4.940 1.00 0.00 C ATOM 889 O GLU A 56 -2.611 7.341 4.833 1.00 0.00 O ATOM 890 CB GLU A 56 -4.100 5.676 7.225 1.00 0.00 C ATOM 891 CG GLU A 56 -3.719 4.214 7.065 1.00 0.00 C ATOM 892 CD GLU A 56 -3.372 3.554 8.385 1.00 0.00 C ATOM 893 OE1 GLU A 56 -4.306 3.240 9.155 1.00 0.00 O ATOM 894 OE2 GLU A 56 -2.169 3.354 8.652 1.00 0.00 O ATOM 0 H GLU A 56 -5.870 4.766 5.734 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.781 7.390 6.116 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.257 6.217 7.655 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.923 5.752 7.936 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.545 3.676 6.600 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.867 4.136 6.389 1.00 0.00 H new ATOM 901 N CYS A 57 -3.157 5.244 4.231 1.00 0.00 N ATOM 902 CA CYS A 57 -2.067 5.125 3.268 1.00 0.00 C ATOM 903 C CYS A 57 -2.201 6.167 2.162 1.00 0.00 C ATOM 904 O CYS A 57 -1.206 6.719 1.692 1.00 0.00 O ATOM 905 CB CYS A 57 -2.040 3.721 2.661 1.00 0.00 C ATOM 906 SG CYS A 57 -0.591 3.388 1.634 1.00 0.00 S ATOM 0 H CYS A 57 -3.749 4.416 4.305 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.131 5.300 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.077 2.988 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.938 3.580 2.060 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.658 2.176 1.168 1.00 0.00 H new ATOM 912 N MET A 58 -3.438 6.432 1.754 1.00 0.00 N ATOM 913 CA MET A 58 -3.706 7.411 0.707 1.00 0.00 C ATOM 914 C MET A 58 -3.550 8.833 1.240 1.00 0.00 C ATOM 915 O MET A 58 -2.902 9.672 0.613 1.00 0.00 O ATOM 916 CB MET A 58 -5.116 7.206 0.144 1.00 0.00 C ATOM 917 CG MET A 58 -5.446 8.120 -1.024 1.00 0.00 C ATOM 918 SD MET A 58 -5.924 9.777 -0.501 1.00 0.00 S ATOM 919 CE MET A 58 -5.548 10.711 -1.979 1.00 0.00 C ATOM 0 H MET A 58 -4.271 5.982 2.133 1.00 0.00 H new ATOM 0 HA MET A 58 -2.980 7.267 -0.093 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.223 6.169 -0.176 1.00 0.00 H new ATOM 0 HB3 MET A 58 -5.843 7.371 0.939 1.00 0.00 H new ATOM 0 HG2 MET A 58 -4.580 8.188 -1.682 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.256 7.680 -1.606 1.00 0.00 H new ATOM 0 HE1 MET A 58 -5.789 11.761 -1.817 1.00 0.00 H new ATOM 0 HE2 MET A 58 -4.487 10.614 -2.211 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.138 10.328 -2.812 1.00 0.00 H new ATOM 929 N LYS A 59 -4.145 9.097 2.399 1.00 0.00 N ATOM 930 CA LYS A 59 -4.072 10.418 3.014 1.00 0.00 C ATOM 931 C LYS A 59 -2.648 10.733 3.466 1.00 0.00 C ATOM 932 O LYS A 59 -2.299 11.893 3.689 1.00 0.00 O ATOM 933 CB LYS A 59 -5.030 10.497 4.206 1.00 0.00 C ATOM 934 CG LYS A 59 -5.045 11.854 4.892 1.00 0.00 C ATOM 935 CD LYS A 59 -5.987 11.868 6.085 1.00 0.00 C ATOM 936 CE LYS A 59 -5.472 10.992 7.217 1.00 0.00 C ATOM 937 NZ LYS A 59 -6.428 10.940 8.358 1.00 0.00 N ATOM 0 H LYS A 59 -4.683 8.414 2.931 1.00 0.00 H new ATOM 0 HA LYS A 59 -4.365 11.157 2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.038 10.261 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.753 9.735 4.934 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.037 12.107 5.221 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.349 12.620 4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.107 12.891 6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.972 11.520 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.297 9.983 6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.512 11.375 7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -6.040 10.333 9.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -6.576 11.900 8.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.336 10.551 8.033 1.00 0.00 H new ATOM 951 N GLY A 60 -1.829 9.695 3.593 1.00 0.00 N ATOM 952 CA GLY A 60 -0.454 9.880 4.023 1.00 0.00 C ATOM 953 C GLY A 60 0.405 10.553 2.971 1.00 0.00 C ATOM 954 O GLY A 60 1.471 11.085 3.281 1.00 0.00 O ATOM 0 H GLY A 60 -2.092 8.727 3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.440 10.479 4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.022 8.911 4.272 1.00 0.00 H new ATOM 958 N TYR A 61 -0.056 10.532 1.724 1.00 0.00 N ATOM 959 CA TYR A 61 0.688 11.142 0.627 1.00 0.00 C ATOM 960 C TYR A 61 -0.040 12.363 0.070 1.00 0.00 C ATOM 961 O TYR A 61 0.361 12.916 -0.954 1.00 0.00 O ATOM 962 CB TYR A 61 0.918 10.122 -0.489 1.00 0.00 C ATOM 963 CG TYR A 61 1.890 9.024 -0.117 1.00 0.00 C ATOM 964 CD1 TYR A 61 3.261 9.229 -0.194 1.00 0.00 C ATOM 965 CD2 TYR A 61 1.436 7.782 0.313 1.00 0.00 C ATOM 966 CE1 TYR A 61 4.154 8.230 0.145 1.00 0.00 C ATOM 967 CE2 TYR A 61 2.323 6.778 0.654 1.00 0.00 C ATOM 968 CZ TYR A 61 3.680 7.006 0.568 1.00 0.00 C ATOM 969 OH TYR A 61 4.565 6.008 0.907 1.00 0.00 O ATOM 0 H TYR A 61 -0.938 10.101 1.448 1.00 0.00 H new ATOM 0 HA TYR A 61 1.650 11.470 1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.037 9.673 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.290 10.641 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.636 10.186 -0.525 1.00 0.00 H new ATOM 0 HD2 TYR A 61 0.374 7.599 0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 61 5.217 8.407 0.079 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.954 5.819 0.986 1.00 0.00 H new ATOM 0 HH TYR A 61 4.068 5.210 1.185 1.00 0.00 H new ATOM 979 N GLY A 62 -1.107 12.782 0.745 1.00 0.00 N ATOM 980 CA GLY A 62 -1.857 13.938 0.285 1.00 0.00 C ATOM 981 C GLY A 62 -3.035 14.275 1.178 1.00 0.00 C ATOM 982 O GLY A 62 -2.875 14.473 2.383 1.00 0.00 O ATOM 0 H GLY A 62 -1.464 12.346 1.595 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.190 14.799 0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.217 13.751 -0.727 1.00 0.00 H new ATOM 986 N PHE A 63 -4.221 14.341 0.581 1.00 0.00 N ATOM 987 CA PHE A 63 -5.439 14.667 1.315 1.00 0.00 C ATOM 988 C PHE A 63 -6.229 13.400 1.634 1.00 0.00 C ATOM 989 O PHE A 63 -5.913 12.321 1.135 1.00 0.00 O ATOM 990 CB PHE A 63 -6.296 15.635 0.492 1.00 0.00 C ATOM 991 CG PHE A 63 -7.415 16.273 1.266 1.00 0.00 C ATOM 992 CD1 PHE A 63 -7.149 17.233 2.231 1.00 0.00 C ATOM 993 CD2 PHE A 63 -8.734 15.917 1.026 1.00 0.00 C ATOM 994 CE1 PHE A 63 -8.177 17.824 2.942 1.00 0.00 C ATOM 995 CE2 PHE A 63 -9.765 16.506 1.733 1.00 0.00 C ATOM 996 CZ PHE A 63 -9.486 17.460 2.693 1.00 0.00 C ATOM 0 H PHE A 63 -4.365 14.172 -0.415 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.165 15.144 2.256 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.654 16.419 0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.717 15.098 -0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -6.127 17.522 2.429 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -8.958 15.171 0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.957 18.570 3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -10.788 16.221 1.535 1.00 0.00 H new ATOM 0 HZ PHE A 63 -10.290 17.920 3.248 1.00 0.00 H new ATOM 1006 N GLU A 64 -7.254 13.539 2.471 1.00 0.00 N ATOM 1007 CA GLU A 64 -8.090 12.406 2.858 1.00 0.00 C ATOM 1008 C GLU A 64 -8.613 11.669 1.627 1.00 0.00 C ATOM 1009 O GLU A 64 -8.584 12.200 0.517 1.00 0.00 O ATOM 1010 CB GLU A 64 -9.263 12.886 3.717 1.00 0.00 C ATOM 1011 CG GLU A 64 -10.045 11.757 4.369 1.00 0.00 C ATOM 1012 CD GLU A 64 -11.202 12.259 5.210 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -10.977 12.586 6.394 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -12.333 12.327 4.684 1.00 0.00 O ATOM 0 H GLU A 64 -7.526 14.426 2.895 1.00 0.00 H new ATOM 0 HA GLU A 64 -7.479 11.715 3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.885 13.550 4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -9.940 13.474 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -10.425 11.090 3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -9.374 11.169 4.995 1.00 0.00 H new ATOM 1021 N VAL A 65 -9.091 10.442 1.833 1.00 0.00 N ATOM 1022 CA VAL A 65 -9.620 9.632 0.742 1.00 0.00 C ATOM 1023 C VAL A 65 -10.609 10.438 -0.106 1.00 0.00 C ATOM 1024 O VAL A 65 -11.485 11.114 0.432 1.00 0.00 O ATOM 1025 CB VAL A 65 -10.313 8.359 1.273 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -11.381 8.711 2.299 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -10.909 7.550 0.131 1.00 0.00 C ATOM 0 H VAL A 65 -9.122 9.989 2.747 1.00 0.00 H new ATOM 0 HA VAL A 65 -8.775 9.335 0.120 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.559 7.745 1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -11.855 7.798 2.659 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.922 9.236 3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.132 9.352 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -11.392 6.658 0.530 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.645 8.155 -0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.118 7.256 -0.559 1.00 0.00 H new