USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 176:sc= -0.664 (180deg=-0.73) USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 1.15 (180deg=1.15) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.966 K(o=-0.97,f=-0.1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.00942 USER MOD Single : A 49 LYS NZ :NH3+ -110:sc= 1.54 (180deg=0.183) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 59 TYR OH : rot 71:sc= 0.659 USER MOD Single : A 60 GLN : amide:sc= 0.313 X(o=0.31,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0171 X(o=-0.017,f=-0.0034) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.684 -7.252 0.922 1.00 24.21 N ATOM 314 CA LEU A 22 6.735 -5.804 1.045 1.00 42.44 C ATOM 315 C LEU A 22 8.005 -5.366 1.759 1.00 61.13 C ATOM 316 O LEU A 22 8.527 -6.088 2.611 1.00 22.24 O ATOM 317 CB LEU A 22 5.517 -5.294 1.814 1.00 75.03 C ATOM 318 CG LEU A 22 4.167 -5.547 1.150 1.00 70.01 C ATOM 319 CD1 LEU A 22 3.048 -5.107 2.073 1.00 13.55 C ATOM 320 CD2 LEU A 22 4.078 -4.815 -0.179 1.00 3.01 C ATOM 0 HA LEU A 22 6.732 -5.381 0.041 1.00 42.44 H new ATOM 0 HB2 LEU A 22 5.510 -5.760 2.799 1.00 75.03 H new ATOM 0 HB3 LEU A 22 5.630 -4.221 1.969 1.00 75.03 H new ATOM 0 HG LEU A 22 4.067 -6.615 0.957 1.00 70.01 H new ATOM 0 HD11 LEU A 22 2.087 -5.290 1.593 1.00 13.55 H new ATOM 0 HD12 LEU A 22 3.102 -5.671 3.004 1.00 13.55 H new ATOM 0 HD13 LEU A 22 3.150 -4.043 2.287 1.00 13.55 H new ATOM 0 HD21 LEU A 22 3.108 -5.008 -0.637 1.00 3.01 H new ATOM 0 HD22 LEU A 22 4.194 -3.744 -0.013 1.00 3.01 H new ATOM 0 HD23 LEU A 22 4.868 -5.167 -0.842 1.00 3.01 H new ATOM 332 N PRO A 23 8.533 -4.188 1.403 1.00 15.31 N ATOM 333 CA PRO A 23 9.667 -3.597 2.103 1.00 65.32 C ATOM 334 C PRO A 23 9.236 -2.954 3.417 1.00 61.42 C ATOM 335 O PRO A 23 8.102 -2.496 3.554 1.00 4.30 O ATOM 336 CB PRO A 23 10.171 -2.540 1.119 1.00 50.05 C ATOM 337 CG PRO A 23 8.958 -2.127 0.360 1.00 61.32 C ATOM 338 CD PRO A 23 8.077 -3.347 0.278 1.00 34.23 C ATOM 0 HA PRO A 23 10.426 -4.331 2.375 1.00 65.32 H new ATOM 0 HB2 PRO A 23 10.620 -1.694 1.640 1.00 50.05 H new ATOM 0 HB3 PRO A 23 10.934 -2.947 0.456 1.00 50.05 H new ATOM 0 HG2 PRO A 23 8.444 -1.309 0.864 1.00 61.32 H new ATOM 0 HG3 PRO A 23 9.224 -1.771 -0.635 1.00 61.32 H new ATOM 0 HD2 PRO A 23 7.023 -3.086 0.375 1.00 34.23 H new ATOM 0 HD3 PRO A 23 8.192 -3.860 -0.677 1.00 34.23 H new ATOM 346 N ALA A 24 10.144 -2.904 4.377 1.00 13.15 N ATOM 347 CA ALA A 24 9.849 -2.318 5.680 1.00 65.23 C ATOM 348 C ALA A 24 9.949 -0.795 5.633 1.00 31.24 C ATOM 349 O ALA A 24 9.954 -0.125 6.667 1.00 43.31 O ATOM 350 CB ALA A 24 10.787 -2.882 6.734 1.00 63.53 C ATOM 0 H ALA A 24 11.094 -3.262 4.281 1.00 13.15 H new ATOM 0 HA ALA A 24 8.825 -2.578 5.947 1.00 65.23 H new ATOM 0 HB1 ALA A 24 10.557 -2.437 7.702 1.00 63.53 H new ATOM 0 HB2 ALA A 24 10.661 -3.963 6.793 1.00 63.53 H new ATOM 0 HB3 ALA A 24 11.818 -2.651 6.465 1.00 63.53 H new ATOM 356 N ASN A 25 10.013 -0.256 4.425 1.00 24.23 N ATOM 357 CA ASN A 25 10.135 1.182 4.226 1.00 64.24 C ATOM 358 C ASN A 25 8.808 1.784 3.780 1.00 60.11 C ATOM 359 O ASN A 25 8.765 2.912 3.294 1.00 70.30 O ATOM 360 CB ASN A 25 11.219 1.482 3.186 1.00 34.24 C ATOM 361 CG ASN A 25 12.603 1.061 3.645 1.00 62.43 C ATOM 362 OD1 ASN A 25 13.018 -0.078 3.440 1.00 34.30 O ATOM 363 ND2 ASN A 25 13.333 1.980 4.261 1.00 31.34 N ATOM 0 H ASN A 25 9.982 -0.797 3.561 1.00 24.23 H new ATOM 0 HA ASN A 25 10.416 1.633 5.177 1.00 64.24 H new ATOM 0 HB2 ASN A 25 10.977 0.968 2.256 1.00 34.24 H new ATOM 0 HB3 ASN A 25 11.222 2.550 2.968 1.00 34.24 H new ATOM 0 HD21 ASN A 25 14.274 1.752 4.583 1.00 31.34 H new ATOM 0 HD22 ASN A 25 12.954 2.915 4.413 1.00 31.34 H new ATOM 370 N LEU A 26 7.725 1.030 3.963 1.00 34.24 N ATOM 371 CA LEU A 26 6.386 1.489 3.586 1.00 2.54 C ATOM 372 C LEU A 26 6.033 2.789 4.301 1.00 24.34 C ATOM 373 O LEU A 26 5.366 3.657 3.741 1.00 1.01 O ATOM 374 CB LEU A 26 5.337 0.423 3.912 1.00 62.53 C ATOM 375 CG LEU A 26 5.446 -0.872 3.110 1.00 63.41 C ATOM 376 CD1 LEU A 26 4.388 -1.863 3.562 1.00 72.14 C ATOM 377 CD2 LEU A 26 5.311 -0.595 1.620 1.00 54.11 C ATOM 0 H LEU A 26 7.748 0.096 4.371 1.00 34.24 H new ATOM 0 HA LEU A 26 6.389 1.669 2.511 1.00 2.54 H new ATOM 0 HB2 LEU A 26 5.408 0.181 4.972 1.00 62.53 H new ATOM 0 HB3 LEU A 26 4.347 0.850 3.748 1.00 62.53 H new ATOM 0 HG LEU A 26 6.430 -1.305 3.290 1.00 63.41 H new ATOM 0 HD11 LEU A 26 4.478 -2.781 2.982 1.00 72.14 H new ATOM 0 HD12 LEU A 26 4.528 -2.087 4.620 1.00 72.14 H new ATOM 0 HD13 LEU A 26 3.398 -1.433 3.410 1.00 72.14 H new ATOM 0 HD21 LEU A 26 5.392 -1.531 1.067 1.00 54.11 H new ATOM 0 HD22 LEU A 26 4.341 -0.138 1.421 1.00 54.11 H new ATOM 0 HD23 LEU A 26 6.103 0.083 1.303 1.00 54.11 H new ATOM 389 N ASP A 27 6.495 2.915 5.539 1.00 54.34 N ATOM 390 CA ASP A 27 6.257 4.115 6.333 1.00 25.03 C ATOM 391 C ASP A 27 6.947 5.331 5.723 1.00 5.51 C ATOM 392 O ASP A 27 6.492 6.463 5.892 1.00 2.52 O ATOM 393 CB ASP A 27 6.746 3.918 7.769 1.00 24.13 C ATOM 394 CG ASP A 27 5.876 2.970 8.571 1.00 32.23 C ATOM 395 OD1 ASP A 27 6.053 1.742 8.447 1.00 30.44 O ATOM 396 OD2 ASP A 27 5.024 3.453 9.351 1.00 53.20 O ATOM 0 H ASP A 27 7.039 2.197 6.017 1.00 54.34 H new ATOM 0 HA ASP A 27 5.182 4.293 6.339 1.00 25.03 H new ATOM 0 HB2 ASP A 27 7.767 3.536 7.749 1.00 24.13 H new ATOM 0 HB3 ASP A 27 6.778 4.885 8.271 1.00 24.13 H new ATOM 401 N ASP A 28 8.045 5.098 5.014 1.00 23.20 N ATOM 402 CA ASP A 28 8.796 6.182 4.384 1.00 34.33 C ATOM 403 C ASP A 28 8.210 6.505 3.020 1.00 21.12 C ATOM 404 O ASP A 28 8.239 7.654 2.575 1.00 51.35 O ATOM 405 CB ASP A 28 10.274 5.809 4.239 1.00 33.33 C ATOM 406 CG ASP A 28 11.107 6.944 3.667 1.00 65.21 C ATOM 407 OD1 ASP A 28 11.249 7.034 2.431 1.00 63.30 O ATOM 408 OD2 ASP A 28 11.635 7.753 4.461 1.00 12.33 O ATOM 0 H ASP A 28 8.437 4.169 4.860 1.00 23.20 H new ATOM 0 HA ASP A 28 8.721 7.062 5.023 1.00 34.33 H new ATOM 0 HB2 ASP A 28 10.671 5.526 5.214 1.00 33.33 H new ATOM 0 HB3 ASP A 28 10.363 4.936 3.593 1.00 33.33 H new ATOM 413 N MET A 29 7.668 5.484 2.368 1.00 54.45 N ATOM 414 CA MET A 29 7.054 5.648 1.058 1.00 74.21 C ATOM 415 C MET A 29 5.869 6.593 1.141 1.00 31.13 C ATOM 416 O MET A 29 5.111 6.577 2.107 1.00 50.45 O ATOM 417 CB MET A 29 6.621 4.294 0.491 1.00 24.42 C ATOM 418 CG MET A 29 7.787 3.364 0.190 1.00 24.31 C ATOM 419 SD MET A 29 7.263 1.742 -0.407 1.00 42.22 S ATOM 420 CE MET A 29 6.385 2.188 -1.903 1.00 11.32 C ATOM 0 H MET A 29 7.642 4.530 2.728 1.00 54.45 H new ATOM 0 HA MET A 29 7.794 6.080 0.385 1.00 74.21 H new ATOM 0 HB2 MET A 29 5.952 3.808 1.202 1.00 24.42 H new ATOM 0 HB3 MET A 29 6.051 4.457 -0.423 1.00 24.42 H new ATOM 0 HG2 MET A 29 8.431 3.829 -0.556 1.00 24.31 H new ATOM 0 HG3 MET A 29 8.385 3.237 1.092 1.00 24.31 H new ATOM 0 HE1 MET A 29 6.064 1.284 -2.420 1.00 11.32 H new ATOM 0 HE2 MET A 29 5.512 2.789 -1.647 1.00 11.32 H new ATOM 0 HE3 MET A 29 7.044 2.763 -2.554 1.00 11.32 H new ATOM 430 N LYS A 30 5.732 7.423 0.125 1.00 73.14 N ATOM 431 CA LYS A 30 4.723 8.469 0.111 1.00 31.22 C ATOM 432 C LYS A 30 3.389 7.922 -0.366 1.00 63.31 C ATOM 433 O LYS A 30 3.318 6.791 -0.841 1.00 31.11 O ATOM 434 CB LYS A 30 5.171 9.628 -0.790 1.00 11.41 C ATOM 435 CG LYS A 30 6.355 10.411 -0.242 1.00 35.42 C ATOM 436 CD LYS A 30 7.638 9.599 -0.243 1.00 60.03 C ATOM 437 CE LYS A 30 8.729 10.312 0.527 1.00 62.41 C ATOM 438 NZ LYS A 30 9.793 9.377 0.977 1.00 11.00 N ATOM 0 H LYS A 30 6.314 7.393 -0.712 1.00 73.14 H new ATOM 0 HA LYS A 30 4.600 8.840 1.129 1.00 31.22 H new ATOM 0 HB2 LYS A 30 5.432 9.233 -1.772 1.00 11.41 H new ATOM 0 HB3 LYS A 30 4.332 10.309 -0.934 1.00 11.41 H new ATOM 0 HG2 LYS A 30 6.498 11.312 -0.838 1.00 35.42 H new ATOM 0 HG3 LYS A 30 6.134 10.734 0.775 1.00 35.42 H new ATOM 0 HD2 LYS A 30 7.454 8.621 0.201 1.00 60.03 H new ATOM 0 HD3 LYS A 30 7.964 9.428 -1.269 1.00 60.03 H new ATOM 0 HE2 LYS A 30 9.169 11.087 -0.101 1.00 62.41 H new ATOM 0 HE3 LYS A 30 8.295 10.811 1.393 1.00 62.41 H new ATOM 0 HZ1 LYS A 30 10.529 9.907 1.485 1.00 11.00 H new ATOM 0 HZ2 LYS A 30 9.382 8.662 1.610 1.00 11.00 H new ATOM 0 HZ3 LYS A 30 10.214 8.906 0.151 1.00 11.00 H new ATOM 452 N VAL A 31 2.343 8.731 -0.250 1.00 35.13 N ATOM 453 CA VAL A 31 1.016 8.344 -0.713 1.00 10.15 C ATOM 454 C VAL A 31 1.068 7.969 -2.192 1.00 44.32 C ATOM 455 O VAL A 31 0.479 6.974 -2.613 1.00 43.13 O ATOM 456 CB VAL A 31 -0.011 9.480 -0.499 1.00 2.21 C ATOM 457 CG1 VAL A 31 -1.397 9.054 -0.959 1.00 73.34 C ATOM 458 CG2 VAL A 31 -0.041 9.905 0.964 1.00 42.20 C ATOM 0 H VAL A 31 2.389 9.663 0.162 1.00 35.13 H new ATOM 0 HA VAL A 31 0.696 7.482 -0.127 1.00 10.15 H new ATOM 0 HB VAL A 31 0.298 10.334 -1.102 1.00 2.21 H new ATOM 0 HG11 VAL A 31 -2.101 9.871 -0.798 1.00 73.34 H new ATOM 0 HG12 VAL A 31 -1.368 8.804 -2.020 1.00 73.34 H new ATOM 0 HG13 VAL A 31 -1.717 8.181 -0.390 1.00 73.34 H new ATOM 0 HG21 VAL A 31 -0.769 10.705 1.096 1.00 42.20 H new ATOM 0 HG22 VAL A 31 -0.321 9.054 1.585 1.00 42.20 H new ATOM 0 HG23 VAL A 31 0.946 10.260 1.260 1.00 42.20 H new ATOM 468 N ALA A 32 1.812 8.757 -2.961 1.00 30.13 N ATOM 469 CA ALA A 32 2.006 8.487 -4.380 1.00 64.41 C ATOM 470 C ALA A 32 2.712 7.149 -4.585 1.00 30.21 C ATOM 471 O ALA A 32 2.310 6.352 -5.430 1.00 24.11 O ATOM 472 CB ALA A 32 2.798 9.612 -5.029 1.00 22.13 C ATOM 0 H ALA A 32 2.292 9.591 -2.623 1.00 30.13 H new ATOM 0 HA ALA A 32 1.027 8.431 -4.855 1.00 64.41 H new ATOM 0 HB1 ALA A 32 2.935 9.396 -6.089 1.00 22.13 H new ATOM 0 HB2 ALA A 32 2.255 10.551 -4.917 1.00 22.13 H new ATOM 0 HB3 ALA A 32 3.772 9.696 -4.547 1.00 22.13 H new ATOM 478 N GLU A 33 3.749 6.901 -3.783 1.00 71.40 N ATOM 479 CA GLU A 33 4.505 5.653 -3.870 1.00 0.20 C ATOM 480 C GLU A 33 3.620 4.456 -3.538 1.00 40.23 C ATOM 481 O GLU A 33 3.705 3.410 -4.183 1.00 22.41 O ATOM 482 CB GLU A 33 5.704 5.690 -2.923 1.00 23.34 C ATOM 483 CG GLU A 33 6.697 6.795 -3.241 1.00 70.52 C ATOM 484 CD GLU A 33 7.310 6.645 -4.618 1.00 24.11 C ATOM 485 OE1 GLU A 33 6.694 7.095 -5.602 1.00 2.14 O ATOM 486 OE2 GLU A 33 8.416 6.077 -4.721 1.00 12.24 O ATOM 0 H GLU A 33 4.083 7.547 -3.068 1.00 71.40 H new ATOM 0 HA GLU A 33 4.862 5.547 -4.894 1.00 0.20 H new ATOM 0 HB2 GLU A 33 5.346 5.818 -1.902 1.00 23.34 H new ATOM 0 HB3 GLU A 33 6.217 4.729 -2.963 1.00 23.34 H new ATOM 0 HG2 GLU A 33 6.195 7.760 -3.173 1.00 70.52 H new ATOM 0 HG3 GLU A 33 7.489 6.794 -2.492 1.00 70.52 H new ATOM 493 N LEU A 34 2.766 4.621 -2.535 1.00 25.02 N ATOM 494 CA LEU A 34 1.853 3.564 -2.121 1.00 33.43 C ATOM 495 C LEU A 34 0.843 3.269 -3.221 1.00 14.10 C ATOM 496 O LEU A 34 0.529 2.110 -3.492 1.00 41.32 O ATOM 497 CB LEU A 34 1.125 3.960 -0.835 1.00 63.13 C ATOM 498 CG LEU A 34 2.031 4.242 0.366 1.00 21.31 C ATOM 499 CD1 LEU A 34 1.209 4.737 1.543 1.00 13.11 C ATOM 500 CD2 LEU A 34 2.819 2.997 0.751 1.00 12.14 C ATOM 0 H LEU A 34 2.687 5.481 -1.992 1.00 25.02 H new ATOM 0 HA LEU A 34 2.437 2.663 -1.932 1.00 33.43 H new ATOM 0 HB2 LEU A 34 0.526 4.848 -1.034 1.00 63.13 H new ATOM 0 HB3 LEU A 34 0.432 3.162 -0.568 1.00 63.13 H new ATOM 0 HG LEU A 34 2.740 5.021 0.086 1.00 21.31 H new ATOM 0 HD11 LEU A 34 1.867 4.933 2.389 1.00 13.11 H new ATOM 0 HD12 LEU A 34 0.692 5.655 1.265 1.00 13.11 H new ATOM 0 HD13 LEU A 34 0.477 3.978 1.821 1.00 13.11 H new ATOM 0 HD21 LEU A 34 3.456 3.220 1.607 1.00 12.14 H new ATOM 0 HD22 LEU A 34 2.128 2.195 1.012 1.00 12.14 H new ATOM 0 HD23 LEU A 34 3.437 2.683 -0.090 1.00 12.14 H new ATOM 512 N LYS A 35 0.351 4.326 -3.864 1.00 41.13 N ATOM 513 CA LYS A 35 -0.619 4.182 -4.942 1.00 15.22 C ATOM 514 C LYS A 35 -0.045 3.375 -6.096 1.00 64.55 C ATOM 515 O LYS A 35 -0.772 2.645 -6.767 1.00 21.13 O ATOM 516 CB LYS A 35 -1.078 5.548 -5.453 1.00 34.45 C ATOM 517 CG LYS A 35 -1.937 6.313 -4.463 1.00 43.24 C ATOM 518 CD LYS A 35 -2.437 7.616 -5.060 1.00 40.11 C ATOM 519 CE LYS A 35 -3.318 8.381 -4.085 1.00 41.53 C ATOM 520 NZ LYS A 35 -3.856 9.626 -4.687 1.00 52.32 N ATOM 0 H LYS A 35 0.609 5.290 -3.656 1.00 41.13 H new ATOM 0 HA LYS A 35 -1.477 3.649 -4.534 1.00 15.22 H new ATOM 0 HB2 LYS A 35 -0.201 6.147 -5.699 1.00 34.45 H new ATOM 0 HB3 LYS A 35 -1.639 5.410 -6.377 1.00 34.45 H new ATOM 0 HG2 LYS A 35 -2.786 5.698 -4.163 1.00 43.24 H new ATOM 0 HG3 LYS A 35 -1.360 6.521 -3.562 1.00 43.24 H new ATOM 0 HD2 LYS A 35 -1.587 8.236 -5.345 1.00 40.11 H new ATOM 0 HD3 LYS A 35 -2.998 7.407 -5.971 1.00 40.11 H new ATOM 0 HE2 LYS A 35 -4.144 7.745 -3.766 1.00 41.53 H new ATOM 0 HE3 LYS A 35 -2.743 8.628 -3.193 1.00 41.53 H new ATOM 0 HZ1 LYS A 35 -4.451 10.119 -3.991 1.00 52.32 H new ATOM 0 HZ2 LYS A 35 -3.068 10.244 -4.968 1.00 52.32 H new ATOM 0 HZ3 LYS A 35 -4.426 9.389 -5.524 1.00 52.32 H new ATOM 534 N GLN A 36 1.257 3.510 -6.321 1.00 24.22 N ATOM 535 CA GLN A 36 1.931 2.769 -7.381 1.00 34.12 C ATOM 536 C GLN A 36 1.818 1.268 -7.141 1.00 42.21 C ATOM 537 O GLN A 36 1.480 0.510 -8.048 1.00 53.51 O ATOM 538 CB GLN A 36 3.402 3.184 -7.480 1.00 32.41 C ATOM 539 CG GLN A 36 3.596 4.655 -7.808 1.00 73.43 C ATOM 540 CD GLN A 36 2.977 5.051 -9.136 1.00 42.42 C ATOM 541 OE1 GLN A 36 2.511 6.178 -9.305 1.00 61.43 O ATOM 542 NE2 GLN A 36 2.990 4.141 -10.098 1.00 22.20 N ATOM 0 H GLN A 36 1.867 4.126 -5.784 1.00 24.22 H new ATOM 0 HA GLN A 36 1.442 3.006 -8.326 1.00 34.12 H new ATOM 0 HB2 GLN A 36 3.898 2.962 -6.535 1.00 32.41 H new ATOM 0 HB3 GLN A 36 3.890 2.582 -8.246 1.00 32.41 H new ATOM 0 HG2 GLN A 36 3.158 5.260 -7.014 1.00 73.43 H new ATOM 0 HG3 GLN A 36 4.662 4.880 -7.829 1.00 73.43 H new ATOM 0 HE21 GLN A 36 3.385 3.217 -9.921 1.00 22.20 H new ATOM 0 HE22 GLN A 36 2.605 4.364 -11.016 1.00 22.20 H new ATOM 551 N GLU A 37 2.079 0.850 -5.909 1.00 41.02 N ATOM 552 CA GLU A 37 1.971 -0.556 -5.543 1.00 72.21 C ATOM 553 C GLU A 37 0.515 -1.007 -5.549 1.00 21.14 C ATOM 554 O GLU A 37 0.211 -2.147 -5.902 1.00 40.41 O ATOM 555 CB GLU A 37 2.590 -0.808 -4.167 1.00 52.14 C ATOM 556 CG GLU A 37 4.096 -0.608 -4.125 1.00 23.02 C ATOM 557 CD GLU A 37 4.808 -1.441 -5.165 1.00 50.20 C ATOM 558 OE1 GLU A 37 4.650 -2.681 -5.154 1.00 0.24 O ATOM 559 OE2 GLU A 37 5.510 -0.863 -6.018 1.00 51.14 O ATOM 0 H GLU A 37 2.367 1.464 -5.147 1.00 41.02 H new ATOM 0 HA GLU A 37 2.519 -1.137 -6.285 1.00 72.21 H new ATOM 0 HB2 GLU A 37 2.124 -0.141 -3.442 1.00 52.14 H new ATOM 0 HB3 GLU A 37 2.360 -1.827 -3.857 1.00 52.14 H new ATOM 0 HG2 GLU A 37 4.326 0.445 -4.285 1.00 23.02 H new ATOM 0 HG3 GLU A 37 4.469 -0.869 -3.134 1.00 23.02 H new ATOM 566 N LEU A 38 -0.377 -0.105 -5.166 1.00 14.04 N ATOM 567 CA LEU A 38 -1.803 -0.398 -5.125 1.00 11.10 C ATOM 568 C LEU A 38 -2.354 -0.659 -6.526 1.00 12.23 C ATOM 569 O LEU A 38 -2.930 -1.715 -6.786 1.00 23.03 O ATOM 570 CB LEU A 38 -2.563 0.759 -4.466 1.00 53.11 C ATOM 571 CG LEU A 38 -2.287 0.969 -2.972 1.00 53.24 C ATOM 572 CD1 LEU A 38 -2.889 2.283 -2.506 1.00 44.00 C ATOM 573 CD2 LEU A 38 -2.840 -0.189 -2.150 1.00 54.14 C ATOM 0 H LEU A 38 -0.136 0.843 -4.877 1.00 14.04 H new ATOM 0 HA LEU A 38 -1.944 -1.302 -4.532 1.00 11.10 H new ATOM 0 HB2 LEU A 38 -2.317 1.680 -4.995 1.00 53.11 H new ATOM 0 HB3 LEU A 38 -3.632 0.591 -4.599 1.00 53.11 H new ATOM 0 HG LEU A 38 -1.208 1.005 -2.825 1.00 53.24 H new ATOM 0 HD11 LEU A 38 -2.686 2.420 -1.444 1.00 44.00 H new ATOM 0 HD12 LEU A 38 -2.447 3.105 -3.069 1.00 44.00 H new ATOM 0 HD13 LEU A 38 -3.966 2.268 -2.670 1.00 44.00 H new ATOM 0 HD21 LEU A 38 -2.632 -0.017 -1.094 1.00 54.14 H new ATOM 0 HD22 LEU A 38 -3.917 -0.261 -2.301 1.00 54.14 H new ATOM 0 HD23 LEU A 38 -2.367 -1.119 -2.467 1.00 54.14 H new ATOM 585 N LYS A 39 -2.151 0.290 -7.434 1.00 20.54 N ATOM 586 CA LYS A 39 -2.725 0.205 -8.777 1.00 34.11 C ATOM 587 C LYS A 39 -2.153 -0.983 -9.552 1.00 44.31 C ATOM 588 O LYS A 39 -2.862 -1.632 -10.321 1.00 50.32 O ATOM 589 CB LYS A 39 -2.483 1.515 -9.543 1.00 55.15 C ATOM 590 CG LYS A 39 -1.015 1.830 -9.781 1.00 64.34 C ATOM 591 CD LYS A 39 -0.817 3.217 -10.374 1.00 41.45 C ATOM 592 CE LYS A 39 -1.541 3.377 -11.700 1.00 52.33 C ATOM 593 NZ LYS A 39 -1.239 4.682 -12.343 1.00 21.14 N ATOM 0 H LYS A 39 -1.594 1.128 -7.267 1.00 20.54 H new ATOM 0 HA LYS A 39 -3.799 0.049 -8.676 1.00 34.11 H new ATOM 0 HB2 LYS A 39 -2.993 1.461 -10.505 1.00 55.15 H new ATOM 0 HB3 LYS A 39 -2.935 2.337 -8.988 1.00 55.15 H new ATOM 0 HG2 LYS A 39 -0.472 1.758 -8.839 1.00 64.34 H new ATOM 0 HG3 LYS A 39 -0.589 1.085 -10.453 1.00 64.34 H new ATOM 0 HD2 LYS A 39 -1.179 3.967 -9.671 1.00 41.45 H new ATOM 0 HD3 LYS A 39 0.248 3.401 -10.518 1.00 41.45 H new ATOM 0 HE2 LYS A 39 -1.254 2.567 -12.370 1.00 52.33 H new ATOM 0 HE3 LYS A 39 -2.616 3.292 -11.539 1.00 52.33 H new ATOM 0 HZ1 LYS A 39 -1.752 4.752 -13.245 1.00 21.14 H new ATOM 0 HZ2 LYS A 39 -1.536 5.456 -11.715 1.00 21.14 H new ATOM 0 HZ3 LYS A 39 -0.217 4.753 -12.520 1.00 21.14 H new ATOM 607 N LEU A 40 -0.882 -1.288 -9.317 1.00 43.23 N ATOM 608 CA LEU A 40 -0.204 -2.353 -10.048 1.00 52.24 C ATOM 609 C LEU A 40 -0.534 -3.731 -9.477 1.00 72.21 C ATOM 610 O LEU A 40 -0.198 -4.754 -10.075 1.00 12.25 O ATOM 611 CB LEU A 40 1.307 -2.126 -10.040 1.00 24.22 C ATOM 612 CG LEU A 40 1.792 -0.926 -10.856 1.00 20.20 C ATOM 613 CD1 LEU A 40 3.299 -0.780 -10.740 1.00 70.40 C ATOM 614 CD2 LEU A 40 1.384 -1.080 -12.311 1.00 22.13 C ATOM 0 H LEU A 40 -0.300 -0.813 -8.627 1.00 43.23 H new ATOM 0 HA LEU A 40 -0.564 -2.326 -11.076 1.00 52.24 H new ATOM 0 HB2 LEU A 40 1.633 -1.998 -9.008 1.00 24.22 H new ATOM 0 HB3 LEU A 40 1.795 -3.024 -10.420 1.00 24.22 H new ATOM 0 HG LEU A 40 1.327 -0.024 -10.458 1.00 20.20 H new ATOM 0 HD11 LEU A 40 3.628 0.078 -11.326 1.00 70.40 H new ATOM 0 HD12 LEU A 40 3.571 -0.631 -9.695 1.00 70.40 H new ATOM 0 HD13 LEU A 40 3.782 -1.682 -11.115 1.00 70.40 H new ATOM 0 HD21 LEU A 40 1.735 -0.219 -12.880 1.00 22.13 H new ATOM 0 HD22 LEU A 40 1.826 -1.989 -12.718 1.00 22.13 H new ATOM 0 HD23 LEU A 40 0.298 -1.142 -12.380 1.00 22.13 H new ATOM 626 N ARG A 41 -1.181 -3.757 -8.321 1.00 31.11 N ATOM 627 CA ARG A 41 -1.582 -5.014 -7.703 1.00 2.22 C ATOM 628 C ARG A 41 -3.097 -5.084 -7.554 1.00 15.42 C ATOM 629 O ARG A 41 -3.618 -5.951 -6.853 1.00 42.52 O ATOM 630 CB ARG A 41 -0.893 -5.188 -6.347 1.00 45.41 C ATOM 631 CG ARG A 41 0.553 -5.646 -6.460 1.00 65.02 C ATOM 632 CD ARG A 41 1.224 -5.726 -5.099 1.00 75.15 C ATOM 633 NE ARG A 41 2.499 -6.446 -5.154 1.00 73.55 N ATOM 634 CZ ARG A 41 3.578 -6.114 -4.448 1.00 63.04 C ATOM 635 NH1 ARG A 41 3.577 -5.014 -3.702 1.00 54.44 N ATOM 636 NH2 ARG A 41 4.663 -6.878 -4.504 1.00 5.31 N ATOM 0 H ARG A 41 -1.440 -2.924 -7.792 1.00 31.11 H new ATOM 0 HA ARG A 41 -1.270 -5.831 -8.353 1.00 2.22 H new ATOM 0 HB2 ARG A 41 -0.926 -4.242 -5.807 1.00 45.41 H new ATOM 0 HB3 ARG A 41 -1.451 -5.913 -5.754 1.00 45.41 H new ATOM 0 HG2 ARG A 41 0.589 -6.623 -6.942 1.00 65.02 H new ATOM 0 HG3 ARG A 41 1.105 -4.956 -7.098 1.00 65.02 H new ATOM 0 HD2 ARG A 41 1.393 -4.718 -4.719 1.00 75.15 H new ATOM 0 HD3 ARG A 41 0.557 -6.224 -4.395 1.00 75.15 H new ATOM 0 HE ARG A 41 2.564 -7.254 -5.773 1.00 73.55 H new ATOM 0 HH11 ARG A 41 2.748 -4.421 -3.669 1.00 54.44 H new ATOM 0 HH12 ARG A 41 4.405 -4.763 -3.163 1.00 54.44 H new ATOM 0 HH21 ARG A 41 4.668 -7.715 -5.086 1.00 5.31 H new ATOM 0 HH22 ARG A 41 5.492 -6.627 -3.965 1.00 5.31 H new ATOM 650 N SER A 42 -3.790 -4.174 -8.242 1.00 12.34 N ATOM 651 CA SER A 42 -5.251 -4.119 -8.238 1.00 25.01 C ATOM 652 C SER A 42 -5.782 -3.833 -6.830 1.00 24.23 C ATOM 653 O SER A 42 -6.372 -4.698 -6.179 1.00 32.31 O ATOM 654 CB SER A 42 -5.841 -5.425 -8.788 1.00 45.44 C ATOM 655 OG SER A 42 -5.187 -5.808 -9.990 1.00 25.41 O ATOM 0 H SER A 42 -3.352 -3.455 -8.818 1.00 12.34 H new ATOM 0 HA SER A 42 -5.563 -3.302 -8.888 1.00 25.01 H new ATOM 0 HB2 SER A 42 -5.739 -6.216 -8.045 1.00 45.44 H new ATOM 0 HB3 SER A 42 -6.907 -5.298 -8.974 1.00 45.44 H new ATOM 0 HG SER A 42 -5.577 -6.643 -10.323 1.00 25.41 H new ATOM 661 N LEU A 43 -5.545 -2.615 -6.365 1.00 43.52 N ATOM 662 CA LEU A 43 -5.949 -2.204 -5.029 1.00 74.33 C ATOM 663 C LEU A 43 -6.499 -0.782 -5.053 1.00 4.50 C ATOM 664 O LEU A 43 -6.085 0.033 -5.878 1.00 61.35 O ATOM 665 CB LEU A 43 -4.753 -2.278 -4.075 1.00 20.34 C ATOM 666 CG LEU A 43 -4.373 -3.682 -3.609 1.00 64.04 C ATOM 667 CD1 LEU A 43 -2.953 -3.697 -3.064 1.00 4.24 C ATOM 668 CD2 LEU A 43 -5.349 -4.154 -2.546 1.00 5.52 C ATOM 0 H LEU A 43 -5.070 -1.888 -6.900 1.00 43.52 H new ATOM 0 HA LEU A 43 -6.731 -2.878 -4.680 1.00 74.33 H new ATOM 0 HB2 LEU A 43 -3.889 -1.831 -4.567 1.00 20.34 H new ATOM 0 HB3 LEU A 43 -4.971 -1.669 -3.198 1.00 20.34 H new ATOM 0 HG LEU A 43 -4.420 -4.359 -4.462 1.00 64.04 H new ATOM 0 HD11 LEU A 43 -2.700 -4.705 -2.737 1.00 4.24 H new ATOM 0 HD12 LEU A 43 -2.260 -3.384 -3.845 1.00 4.24 H new ATOM 0 HD13 LEU A 43 -2.880 -3.012 -2.219 1.00 4.24 H new ATOM 0 HD21 LEU A 43 -5.073 -5.156 -2.218 1.00 5.52 H new ATOM 0 HD22 LEU A 43 -5.319 -3.472 -1.696 1.00 5.52 H new ATOM 0 HD23 LEU A 43 -6.357 -4.173 -2.960 1.00 5.52 H new ATOM 680 N PRO A 44 -7.453 -0.472 -4.162 1.00 4.42 N ATOM 681 CA PRO A 44 -8.007 0.878 -4.040 1.00 34.35 C ATOM 682 C PRO A 44 -6.945 1.892 -3.619 1.00 20.33 C ATOM 683 O PRO A 44 -6.311 1.751 -2.571 1.00 63.33 O ATOM 684 CB PRO A 44 -9.087 0.742 -2.963 1.00 20.32 C ATOM 685 CG PRO A 44 -8.754 -0.511 -2.229 1.00 10.12 C ATOM 686 CD PRO A 44 -8.075 -1.414 -3.219 1.00 40.21 C ATOM 0 HA PRO A 44 -8.397 1.246 -4.989 1.00 34.35 H new ATOM 0 HB2 PRO A 44 -9.086 1.602 -2.294 1.00 20.32 H new ATOM 0 HB3 PRO A 44 -10.081 0.685 -3.407 1.00 20.32 H new ATOM 0 HG2 PRO A 44 -8.101 -0.303 -1.381 1.00 10.12 H new ATOM 0 HG3 PRO A 44 -9.654 -0.979 -1.830 1.00 10.12 H new ATOM 0 HD2 PRO A 44 -7.333 -2.052 -2.739 1.00 40.21 H new ATOM 0 HD3 PRO A 44 -8.787 -2.072 -3.718 1.00 40.21 H new ATOM 694 N VAL A 45 -6.761 2.914 -4.446 1.00 24.41 N ATOM 695 CA VAL A 45 -5.717 3.909 -4.222 1.00 45.24 C ATOM 696 C VAL A 45 -6.234 5.112 -3.433 1.00 4.21 C ATOM 697 O VAL A 45 -5.522 6.096 -3.247 1.00 35.51 O ATOM 698 CB VAL A 45 -5.107 4.395 -5.556 1.00 1.41 C ATOM 699 CG1 VAL A 45 -4.397 3.257 -6.267 1.00 60.33 C ATOM 700 CG2 VAL A 45 -6.178 4.995 -6.451 1.00 62.43 C ATOM 0 H VAL A 45 -7.323 3.077 -5.281 1.00 24.41 H new ATOM 0 HA VAL A 45 -4.943 3.416 -3.634 1.00 45.24 H new ATOM 0 HB VAL A 45 -4.375 5.170 -5.331 1.00 1.41 H new ATOM 0 HG11 VAL A 45 -3.975 3.620 -7.204 1.00 60.33 H new ATOM 0 HG12 VAL A 45 -3.597 2.874 -5.633 1.00 60.33 H new ATOM 0 HG13 VAL A 45 -5.108 2.458 -6.476 1.00 60.33 H new ATOM 0 HG21 VAL A 45 -5.726 5.330 -7.384 1.00 62.43 H new ATOM 0 HG22 VAL A 45 -6.937 4.242 -6.665 1.00 62.43 H new ATOM 0 HG23 VAL A 45 -6.641 5.843 -5.946 1.00 62.43 H new ATOM 710 N SER A 46 -7.470 5.028 -2.968 1.00 71.44 N ATOM 711 CA SER A 46 -8.055 6.099 -2.177 1.00 24.14 C ATOM 712 C SER A 46 -8.037 5.745 -0.694 1.00 11.45 C ATOM 713 O SER A 46 -8.271 4.593 -0.316 1.00 73.44 O ATOM 714 CB SER A 46 -9.484 6.376 -2.643 1.00 64.23 C ATOM 715 OG SER A 46 -9.506 6.747 -4.014 1.00 15.23 O ATOM 0 H SER A 46 -8.087 4.231 -3.124 1.00 71.44 H new ATOM 0 HA SER A 46 -7.459 7.000 -2.319 1.00 24.14 H new ATOM 0 HB2 SER A 46 -10.099 5.489 -2.492 1.00 64.23 H new ATOM 0 HB3 SER A 46 -9.920 7.172 -2.039 1.00 64.23 H new ATOM 0 HG SER A 46 -10.430 6.918 -4.292 1.00 15.23 H new ATOM 721 N GLY A 47 -7.734 6.734 0.134 1.00 22.32 N ATOM 722 CA GLY A 47 -7.706 6.531 1.566 1.00 75.21 C ATOM 723 C GLY A 47 -6.552 7.261 2.220 1.00 33.32 C ATOM 724 O GLY A 47 -5.794 7.963 1.546 1.00 74.14 O ATOM 0 H GLY A 47 -7.505 7.682 -0.165 1.00 22.32 H new ATOM 0 HA2 GLY A 47 -8.645 6.875 1.999 1.00 75.21 H new ATOM 0 HA3 GLY A 47 -7.628 5.465 1.780 1.00 75.21 H new ATOM 728 N THR A 48 -6.422 7.110 3.531 1.00 61.40 N ATOM 729 CA THR A 48 -5.319 7.710 4.266 1.00 41.34 C ATOM 730 C THR A 48 -4.085 6.823 4.169 1.00 61.33 C ATOM 731 O THR A 48 -4.198 5.640 3.844 1.00 52.14 O ATOM 732 CB THR A 48 -5.691 7.919 5.744 1.00 60.11 C ATOM 733 OG1 THR A 48 -6.248 6.711 6.281 1.00 65.54 O ATOM 734 CG2 THR A 48 -6.689 9.057 5.895 1.00 54.02 C ATOM 0 H THR A 48 -7.070 6.575 4.109 1.00 61.40 H new ATOM 0 HA THR A 48 -5.104 8.682 3.822 1.00 41.34 H new ATOM 0 HB THR A 48 -4.786 8.178 6.293 1.00 60.11 H new ATOM 0 HG1 THR A 48 -6.482 6.849 7.223 1.00 65.54 H new ATOM 0 HG21 THR A 48 -6.937 9.186 6.949 1.00 54.02 H new ATOM 0 HG22 THR A 48 -6.252 9.978 5.510 1.00 54.02 H new ATOM 0 HG23 THR A 48 -7.595 8.823 5.335 1.00 54.02 H new ATOM 742 N LYS A 49 -2.916 7.383 4.452 1.00 43.23 N ATOM 743 CA LYS A 49 -1.671 6.632 4.348 1.00 63.32 C ATOM 744 C LYS A 49 -1.688 5.410 5.261 1.00 65.23 C ATOM 745 O LYS A 49 -1.220 4.338 4.878 1.00 12.55 O ATOM 746 CB LYS A 49 -0.471 7.522 4.678 1.00 54.53 C ATOM 747 CG LYS A 49 0.859 6.807 4.530 1.00 43.11 C ATOM 748 CD LYS A 49 2.038 7.751 4.696 1.00 34.13 C ATOM 749 CE LYS A 49 3.350 7.009 4.526 1.00 42.22 C ATOM 750 NZ LYS A 49 4.517 7.927 4.534 1.00 54.33 N ATOM 0 H LYS A 49 -2.803 8.351 4.754 1.00 43.23 H new ATOM 0 HA LYS A 49 -1.577 6.288 3.318 1.00 63.32 H new ATOM 0 HB2 LYS A 49 -0.483 8.394 4.024 1.00 54.53 H new ATOM 0 HB3 LYS A 49 -0.568 7.888 5.700 1.00 54.53 H new ATOM 0 HG2 LYS A 49 0.926 6.010 5.271 1.00 43.11 H new ATOM 0 HG3 LYS A 49 0.909 6.335 3.549 1.00 43.11 H new ATOM 0 HD2 LYS A 49 1.972 8.555 3.963 1.00 34.13 H new ATOM 0 HD3 LYS A 49 2.002 8.215 5.682 1.00 34.13 H new ATOM 0 HE2 LYS A 49 3.459 6.278 5.327 1.00 42.22 H new ATOM 0 HE3 LYS A 49 3.333 6.454 3.588 1.00 42.22 H new ATOM 0 HZ1 LYS A 49 4.929 7.973 3.580 1.00 54.33 H new ATOM 0 HZ2 LYS A 49 4.209 8.877 4.824 1.00 54.33 H new ATOM 0 HZ3 LYS A 49 5.231 7.575 5.203 1.00 54.33 H new ATOM 764 N THR A 50 -2.239 5.572 6.458 1.00 14.31 N ATOM 765 CA THR A 50 -2.369 4.471 7.401 1.00 5.21 C ATOM 766 C THR A 50 -3.152 3.321 6.772 1.00 22.41 C ATOM 767 O THR A 50 -2.726 2.164 6.814 1.00 54.43 O ATOM 768 CB THR A 50 -3.086 4.938 8.679 1.00 62.34 C ATOM 769 OG1 THR A 50 -2.652 6.263 9.016 1.00 32.02 O ATOM 770 CG2 THR A 50 -2.796 3.994 9.837 1.00 43.23 C ATOM 0 H THR A 50 -2.605 6.461 6.799 1.00 14.31 H new ATOM 0 HA THR A 50 -1.368 4.126 7.659 1.00 5.21 H new ATOM 0 HB THR A 50 -4.160 4.938 8.494 1.00 62.34 H new ATOM 0 HG1 THR A 50 -3.111 6.560 9.829 1.00 32.02 H new ATOM 0 HG21 THR A 50 -3.313 4.344 10.730 1.00 43.23 H new ATOM 0 HG22 THR A 50 -3.144 2.992 9.585 1.00 43.23 H new ATOM 0 HG23 THR A 50 -1.723 3.969 10.026 1.00 43.23 H new ATOM 778 N GLU A 51 -4.284 3.658 6.166 1.00 72.21 N ATOM 779 CA GLU A 51 -5.116 2.682 5.480 1.00 20.02 C ATOM 780 C GLU A 51 -4.368 2.051 4.316 1.00 22.45 C ATOM 781 O GLU A 51 -4.378 0.834 4.158 1.00 21.50 O ATOM 782 CB GLU A 51 -6.394 3.343 4.973 1.00 41.11 C ATOM 783 CG GLU A 51 -7.462 3.499 6.036 1.00 64.20 C ATOM 784 CD GLU A 51 -8.095 2.176 6.410 1.00 62.35 C ATOM 785 OE1 GLU A 51 -9.078 1.779 5.749 1.00 12.11 O ATOM 786 OE2 GLU A 51 -7.615 1.518 7.356 1.00 15.25 O ATOM 0 H GLU A 51 -4.648 4.610 6.137 1.00 72.21 H new ATOM 0 HA GLU A 51 -5.373 1.898 6.192 1.00 20.02 H new ATOM 0 HB2 GLU A 51 -6.149 4.326 4.570 1.00 41.11 H new ATOM 0 HB3 GLU A 51 -6.796 2.752 4.150 1.00 41.11 H new ATOM 0 HG2 GLU A 51 -7.024 3.954 6.924 1.00 64.20 H new ATOM 0 HG3 GLU A 51 -8.233 4.180 5.676 1.00 64.20 H new ATOM 793 N LEU A 52 -3.712 2.886 3.517 1.00 51.14 N ATOM 794 CA LEU A 52 -3.009 2.426 2.323 1.00 30.51 C ATOM 795 C LEU A 52 -1.884 1.455 2.672 1.00 13.24 C ATOM 796 O LEU A 52 -1.751 0.401 2.044 1.00 22.10 O ATOM 797 CB LEU A 52 -2.444 3.618 1.543 1.00 5.33 C ATOM 798 CG LEU A 52 -3.480 4.642 1.074 1.00 62.21 C ATOM 799 CD1 LEU A 52 -2.799 5.775 0.326 1.00 50.52 C ATOM 800 CD2 LEU A 52 -4.530 3.980 0.197 1.00 52.32 C ATOM 0 H LEU A 52 -3.652 3.892 3.676 1.00 51.14 H new ATOM 0 HA LEU A 52 -3.731 1.897 1.701 1.00 30.51 H new ATOM 0 HB2 LEU A 52 -1.712 4.127 2.170 1.00 5.33 H new ATOM 0 HB3 LEU A 52 -1.910 3.240 0.671 1.00 5.33 H new ATOM 0 HG LEU A 52 -3.979 5.054 1.951 1.00 62.21 H new ATOM 0 HD11 LEU A 52 -3.548 6.496 -0.002 1.00 50.52 H new ATOM 0 HD12 LEU A 52 -2.084 6.268 0.985 1.00 50.52 H new ATOM 0 HD13 LEU A 52 -2.276 5.375 -0.542 1.00 50.52 H new ATOM 0 HD21 LEU A 52 -5.257 4.725 -0.126 1.00 52.32 H new ATOM 0 HD22 LEU A 52 -4.049 3.540 -0.677 1.00 52.32 H new ATOM 0 HD23 LEU A 52 -5.038 3.199 0.764 1.00 52.32 H new ATOM 812 N ILE A 53 -1.082 1.801 3.677 1.00 5.03 N ATOM 813 CA ILE A 53 0.024 0.944 4.099 1.00 61.22 C ATOM 814 C ILE A 53 -0.491 -0.409 4.577 1.00 11.44 C ATOM 815 O ILE A 53 -0.025 -1.457 4.122 1.00 63.24 O ATOM 816 CB ILE A 53 0.866 1.593 5.221 1.00 63.14 C ATOM 817 CG1 ILE A 53 1.541 2.868 4.708 1.00 74.14 C ATOM 818 CG2 ILE A 53 1.912 0.612 5.743 1.00 45.22 C ATOM 819 CD1 ILE A 53 2.371 3.583 5.755 1.00 22.25 C ATOM 0 H ILE A 53 -1.176 2.664 4.212 1.00 5.03 H new ATOM 0 HA ILE A 53 0.663 0.806 3.227 1.00 61.22 H new ATOM 0 HB ILE A 53 0.201 1.856 6.043 1.00 63.14 H new ATOM 0 HG12 ILE A 53 2.180 2.615 3.862 1.00 74.14 H new ATOM 0 HG13 ILE A 53 0.775 3.549 4.337 1.00 74.14 H new ATOM 0 HG21 ILE A 53 2.495 1.087 6.532 1.00 45.22 H new ATOM 0 HG22 ILE A 53 1.415 -0.272 6.141 1.00 45.22 H new ATOM 0 HG23 ILE A 53 2.575 0.319 4.929 1.00 45.22 H new ATOM 0 HD11 ILE A 53 2.817 4.476 5.318 1.00 22.25 H new ATOM 0 HD12 ILE A 53 1.734 3.868 6.592 1.00 22.25 H new ATOM 0 HD13 ILE A 53 3.160 2.919 6.109 1.00 22.25 H new ATOM 831 N GLU A 54 -1.470 -0.387 5.471 1.00 2.42 N ATOM 832 CA GLU A 54 -2.024 -1.623 6.009 1.00 74.14 C ATOM 833 C GLU A 54 -2.779 -2.392 4.931 1.00 32.54 C ATOM 834 O GLU A 54 -2.898 -3.612 4.998 1.00 23.12 O ATOM 835 CB GLU A 54 -2.942 -1.341 7.198 1.00 53.20 C ATOM 836 CG GLU A 54 -2.238 -0.651 8.354 1.00 64.35 C ATOM 837 CD GLU A 54 -0.931 -1.322 8.725 1.00 12.13 C ATOM 838 OE1 GLU A 54 -0.939 -2.531 9.038 1.00 31.11 O ATOM 839 OE2 GLU A 54 0.115 -0.642 8.717 1.00 11.10 O ATOM 0 H GLU A 54 -1.894 0.465 5.837 1.00 2.42 H new ATOM 0 HA GLU A 54 -1.192 -2.236 6.356 1.00 74.14 H new ATOM 0 HB2 GLU A 54 -3.774 -0.720 6.866 1.00 53.20 H new ATOM 0 HB3 GLU A 54 -3.367 -2.281 7.550 1.00 53.20 H new ATOM 0 HG2 GLU A 54 -2.046 0.389 8.089 1.00 64.35 H new ATOM 0 HG3 GLU A 54 -2.897 -0.642 9.222 1.00 64.35 H new ATOM 846 N ARG A 55 -3.270 -1.671 3.934 1.00 34.22 N ATOM 847 CA ARG A 55 -3.953 -2.278 2.799 1.00 4.25 C ATOM 848 C ARG A 55 -2.979 -3.126 1.991 1.00 43.24 C ATOM 849 O ARG A 55 -3.309 -4.232 1.556 1.00 64.01 O ATOM 850 CB ARG A 55 -4.567 -1.185 1.925 1.00 33.13 C ATOM 851 CG ARG A 55 -5.334 -1.695 0.719 1.00 2.11 C ATOM 852 CD ARG A 55 -6.166 -0.584 0.103 1.00 72.41 C ATOM 853 NE ARG A 55 -7.149 -0.062 1.046 1.00 23.23 N ATOM 854 CZ ARG A 55 -7.699 1.150 0.970 1.00 60.31 C ATOM 855 NH1 ARG A 55 -7.381 1.976 -0.022 1.00 42.00 N ATOM 856 NH2 ARG A 55 -8.582 1.531 1.879 1.00 11.33 N ATOM 0 H ARG A 55 -3.207 -0.654 3.888 1.00 34.22 H new ATOM 0 HA ARG A 55 -4.750 -2.927 3.164 1.00 4.25 H new ATOM 0 HB2 ARG A 55 -5.238 -0.583 2.538 1.00 33.13 H new ATOM 0 HB3 ARG A 55 -3.771 -0.525 1.580 1.00 33.13 H new ATOM 0 HG2 ARG A 55 -4.637 -2.088 -0.022 1.00 2.11 H new ATOM 0 HG3 ARG A 55 -5.982 -2.520 1.016 1.00 2.11 H new ATOM 0 HD2 ARG A 55 -5.511 0.223 -0.224 1.00 72.41 H new ATOM 0 HD3 ARG A 55 -6.676 -0.960 -0.784 1.00 72.41 H new ATOM 0 HE ARG A 55 -7.435 -0.666 1.817 1.00 23.23 H new ATOM 0 HH11 ARG A 55 -6.711 1.684 -0.734 1.00 42.00 H new ATOM 0 HH12 ARG A 55 -7.807 2.901 -0.072 1.00 42.00 H new ATOM 0 HH21 ARG A 55 -8.840 0.898 2.636 1.00 11.33 H new ATOM 0 HH22 ARG A 55 -9.004 2.458 1.823 1.00 11.33 H new ATOM 870 N LEU A 56 -1.774 -2.602 1.802 1.00 62.51 N ATOM 871 CA LEU A 56 -0.717 -3.342 1.131 1.00 33.14 C ATOM 872 C LEU A 56 -0.301 -4.544 1.968 1.00 50.45 C ATOM 873 O LEU A 56 -0.130 -5.646 1.446 1.00 25.33 O ATOM 874 CB LEU A 56 0.495 -2.443 0.875 1.00 43.12 C ATOM 875 CG LEU A 56 0.319 -1.398 -0.227 1.00 45.40 C ATOM 876 CD1 LEU A 56 1.501 -0.444 -0.250 1.00 1.43 C ATOM 877 CD2 LEU A 56 0.168 -2.082 -1.576 1.00 22.35 C ATOM 0 H LEU A 56 -1.506 -1.666 2.105 1.00 62.51 H new ATOM 0 HA LEU A 56 -1.101 -3.690 0.172 1.00 33.14 H new ATOM 0 HB2 LEU A 56 0.746 -1.929 1.803 1.00 43.12 H new ATOM 0 HB3 LEU A 56 1.346 -3.074 0.620 1.00 43.12 H new ATOM 0 HG LEU A 56 -0.584 -0.823 -0.020 1.00 45.40 H new ATOM 0 HD11 LEU A 56 1.359 0.293 -1.041 1.00 1.43 H new ATOM 0 HD12 LEU A 56 1.577 0.065 0.711 1.00 1.43 H new ATOM 0 HD13 LEU A 56 2.417 -1.004 -0.437 1.00 1.43 H new ATOM 0 HD21 LEU A 56 0.043 -1.329 -2.354 1.00 22.35 H new ATOM 0 HD22 LEU A 56 1.058 -2.675 -1.785 1.00 22.35 H new ATOM 0 HD23 LEU A 56 -0.706 -2.733 -1.558 1.00 22.35 H new ATOM 889 N ARG A 57 -0.151 -4.326 3.271 1.00 15.14 N ATOM 890 CA ARG A 57 0.235 -5.395 4.184 1.00 74.42 C ATOM 891 C ARG A 57 -0.827 -6.486 4.199 1.00 63.24 C ATOM 892 O ARG A 57 -0.510 -7.671 4.213 1.00 12.51 O ATOM 893 CB ARG A 57 0.457 -4.850 5.599 1.00 34.33 C ATOM 894 CG ARG A 57 1.457 -3.705 5.656 1.00 1.44 C ATOM 895 CD ARG A 57 1.653 -3.194 7.074 1.00 30.22 C ATOM 896 NE ARG A 57 2.505 -4.080 7.871 1.00 23.40 N ATOM 897 CZ ARG A 57 2.300 -4.359 9.159 1.00 70.11 C ATOM 898 NH1 ARG A 57 1.242 -3.864 9.793 1.00 23.50 N ATOM 899 NH2 ARG A 57 3.159 -5.137 9.814 1.00 60.13 N ATOM 0 H ARG A 57 -0.291 -3.420 3.717 1.00 15.14 H new ATOM 0 HA ARG A 57 1.174 -5.823 3.832 1.00 74.42 H new ATOM 0 HB2 ARG A 57 -0.497 -4.510 6.003 1.00 34.33 H new ATOM 0 HB3 ARG A 57 0.805 -5.659 6.241 1.00 34.33 H new ATOM 0 HG2 ARG A 57 2.414 -4.038 5.255 1.00 1.44 H new ATOM 0 HG3 ARG A 57 1.112 -2.889 5.021 1.00 1.44 H new ATOM 0 HD2 ARG A 57 2.097 -2.199 7.041 1.00 30.22 H new ATOM 0 HD3 ARG A 57 0.682 -3.094 7.559 1.00 30.22 H new ATOM 0 HE ARG A 57 3.307 -4.511 7.411 1.00 23.40 H new ATOM 0 HH11 ARG A 57 0.582 -3.267 9.294 1.00 23.50 H new ATOM 0 HH12 ARG A 57 1.090 -4.081 10.778 1.00 23.50 H new ATOM 0 HH21 ARG A 57 3.972 -5.519 9.331 1.00 60.13 H new ATOM 0 HH22 ARG A 57 3.004 -5.352 10.799 1.00 60.13 H new ATOM 913 N ALA A 58 -2.090 -6.073 4.173 1.00 43.41 N ATOM 914 CA ALA A 58 -3.210 -7.007 4.128 1.00 61.22 C ATOM 915 C ALA A 58 -3.211 -7.792 2.825 1.00 74.04 C ATOM 916 O ALA A 58 -3.583 -8.960 2.793 1.00 14.53 O ATOM 917 CB ALA A 58 -4.526 -6.262 4.286 1.00 24.11 C ATOM 0 H ALA A 58 -2.365 -5.091 4.182 1.00 43.41 H new ATOM 0 HA ALA A 58 -3.097 -7.710 4.954 1.00 61.22 H new ATOM 0 HB1 ALA A 58 -5.352 -6.972 4.250 1.00 24.11 H new ATOM 0 HB2 ALA A 58 -4.536 -5.741 5.243 1.00 24.11 H new ATOM 0 HB3 ALA A 58 -4.634 -5.539 3.478 1.00 24.11 H new ATOM 923 N TYR A 59 -2.796 -7.138 1.750 1.00 60.51 N ATOM 924 CA TYR A 59 -2.736 -7.776 0.441 1.00 40.12 C ATOM 925 C TYR A 59 -1.680 -8.878 0.435 1.00 3.53 C ATOM 926 O TYR A 59 -1.897 -9.953 -0.117 1.00 33.12 O ATOM 927 CB TYR A 59 -2.431 -6.738 -0.638 1.00 33.42 C ATOM 928 CG TYR A 59 -2.573 -7.253 -2.055 1.00 41.11 C ATOM 929 CD1 TYR A 59 -3.821 -7.341 -2.657 1.00 74.24 C ATOM 930 CD2 TYR A 59 -1.461 -7.631 -2.794 1.00 2.42 C ATOM 931 CE1 TYR A 59 -3.960 -7.797 -3.954 1.00 74.44 C ATOM 932 CE2 TYR A 59 -1.589 -8.083 -4.094 1.00 51.34 C ATOM 933 CZ TYR A 59 -2.840 -8.164 -4.669 1.00 72.30 C ATOM 934 OH TYR A 59 -2.973 -8.596 -5.969 1.00 10.22 O ATOM 0 H TYR A 59 -2.495 -6.163 1.758 1.00 60.51 H new ATOM 0 HA TYR A 59 -3.705 -8.226 0.227 1.00 40.12 H new ATOM 0 HB2 TYR A 59 -3.098 -5.886 -0.505 1.00 33.42 H new ATOM 0 HB3 TYR A 59 -1.414 -6.372 -0.497 1.00 33.42 H new ATOM 0 HD1 TYR A 59 -4.699 -7.048 -2.101 1.00 74.24 H new ATOM 0 HD2 TYR A 59 -0.480 -7.571 -2.346 1.00 2.42 H new ATOM 0 HE1 TYR A 59 -4.939 -7.865 -4.404 1.00 74.44 H new ATOM 0 HE2 TYR A 59 -0.714 -8.371 -4.657 1.00 51.34 H new ATOM 0 HH TYR A 59 -3.212 -7.838 -6.543 1.00 10.22 H new ATOM 944 N GLN A 60 -0.547 -8.609 1.064 1.00 21.41 N ATOM 945 CA GLN A 60 0.521 -9.594 1.164 1.00 20.24 C ATOM 946 C GLN A 60 0.135 -10.686 2.160 1.00 32.45 C ATOM 947 O GLN A 60 0.434 -11.864 1.955 1.00 3.22 O ATOM 948 CB GLN A 60 1.827 -8.902 1.581 1.00 35.35 C ATOM 949 CG GLN A 60 3.058 -9.800 1.535 1.00 71.13 C ATOM 950 CD GLN A 60 3.481 -10.299 2.905 1.00 64.42 C ATOM 951 OE1 GLN A 60 4.273 -9.658 3.592 1.00 10.51 O ATOM 952 NE2 GLN A 60 2.961 -11.445 3.308 1.00 63.21 N ATOM 0 H GLN A 60 -0.342 -7.717 1.514 1.00 21.41 H new ATOM 0 HA GLN A 60 0.675 -10.063 0.192 1.00 20.24 H new ATOM 0 HB2 GLN A 60 1.993 -8.044 0.929 1.00 35.35 H new ATOM 0 HB3 GLN A 60 1.712 -8.515 2.594 1.00 35.35 H new ATOM 0 HG2 GLN A 60 2.853 -10.655 0.891 1.00 71.13 H new ATOM 0 HG3 GLN A 60 3.884 -9.251 1.083 1.00 71.13 H new ATOM 0 HE21 GLN A 60 2.307 -11.947 2.708 1.00 63.21 H new ATOM 0 HE22 GLN A 60 3.214 -11.827 4.219 1.00 63.21 H new ATOM 961 N ASP A 61 -0.556 -10.284 3.219 1.00 53.44 N ATOM 962 CA ASP A 61 -0.957 -11.193 4.293 1.00 5.14 C ATOM 963 C ASP A 61 -2.064 -12.148 3.846 1.00 65.25 C ATOM 964 O ASP A 61 -2.246 -13.214 4.426 1.00 24.23 O ATOM 965 CB ASP A 61 -1.409 -10.380 5.511 1.00 1.45 C ATOM 966 CG ASP A 61 -1.831 -11.234 6.693 1.00 12.01 C ATOM 967 OD1 ASP A 61 -0.983 -11.962 7.250 1.00 44.25 O ATOM 968 OD2 ASP A 61 -3.017 -11.155 7.086 1.00 15.55 O ATOM 0 H ASP A 61 -0.856 -9.319 3.361 1.00 53.44 H new ATOM 0 HA ASP A 61 -0.095 -11.803 4.561 1.00 5.14 H new ATOM 0 HB2 ASP A 61 -0.596 -9.724 5.821 1.00 1.45 H new ATOM 0 HB3 ASP A 61 -2.242 -9.740 5.221 1.00 1.45 H new ATOM 973 N GLN A 62 -2.807 -11.777 2.813 1.00 31.54 N ATOM 974 CA GLN A 62 -3.833 -12.667 2.278 1.00 24.30 C ATOM 975 C GLN A 62 -3.258 -13.548 1.172 1.00 53.01 C ATOM 976 O GLN A 62 -3.902 -14.490 0.710 1.00 15.41 O ATOM 977 CB GLN A 62 -5.043 -11.880 1.769 1.00 32.22 C ATOM 978 CG GLN A 62 -4.732 -10.911 0.642 1.00 41.24 C ATOM 979 CD GLN A 62 -5.917 -10.034 0.305 1.00 11.52 C ATOM 980 OE1 GLN A 62 -6.725 -10.362 -0.558 1.00 72.33 O ATOM 981 NE2 GLN A 62 -6.033 -8.916 1.003 1.00 12.23 N ATOM 0 H GLN A 62 -2.723 -10.881 2.333 1.00 31.54 H new ATOM 0 HA GLN A 62 -4.173 -13.310 3.090 1.00 24.30 H new ATOM 0 HB2 GLN A 62 -5.802 -12.584 1.427 1.00 32.22 H new ATOM 0 HB3 GLN A 62 -5.476 -11.324 2.601 1.00 32.22 H new ATOM 0 HG2 GLN A 62 -3.886 -10.284 0.926 1.00 41.24 H new ATOM 0 HG3 GLN A 62 -4.431 -11.470 -0.244 1.00 41.24 H new ATOM 0 HE21 GLN A 62 -5.337 -8.683 1.711 1.00 12.23 H new ATOM 0 HE22 GLN A 62 -6.818 -8.288 0.833 1.00 12.23 H new