USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 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= 1.12 K(o=1.1,f=-0.0091) USER MOD Single : A 29 MET CE :methyl 175:sc= -0.717 (180deg=-0.754) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.25 K(o=-1.2,f=-0.15) 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 -82:sc= 0.775 USER MOD Single : A 49 LYS NZ :NH3+ -162:sc= -0.142 (180deg=-1.32!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.2) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.436 -7.213 0.582 1.00 62.22 N ATOM 314 CA LEU A 22 6.552 -5.765 0.490 1.00 14.02 C ATOM 315 C LEU A 22 7.676 -5.280 1.391 1.00 11.51 C ATOM 316 O LEU A 22 7.988 -5.926 2.394 1.00 22.42 O ATOM 317 CB LEU A 22 5.241 -5.096 0.913 1.00 42.13 C ATOM 318 CG LEU A 22 4.000 -5.504 0.120 1.00 42.15 C ATOM 319 CD1 LEU A 22 2.760 -4.897 0.747 1.00 40.54 C ATOM 320 CD2 LEU A 22 4.124 -5.079 -1.337 1.00 72.45 C ATOM 0 HA LEU A 22 6.770 -5.500 -0.545 1.00 14.02 H new ATOM 0 HB2 LEU A 22 5.065 -5.317 1.966 1.00 42.13 H new ATOM 0 HB3 LEU A 22 5.363 -4.016 0.830 1.00 42.13 H new ATOM 0 HG LEU A 22 3.913 -6.590 0.148 1.00 42.15 H new ATOM 0 HD11 LEU A 22 1.881 -5.193 0.175 1.00 40.54 H new ATOM 0 HD12 LEU A 22 2.661 -5.250 1.773 1.00 40.54 H new ATOM 0 HD13 LEU A 22 2.845 -3.810 0.744 1.00 40.54 H new ATOM 0 HD21 LEU A 22 3.229 -5.380 -1.881 1.00 72.45 H new ATOM 0 HD22 LEU A 22 4.235 -3.996 -1.392 1.00 72.45 H new ATOM 0 HD23 LEU A 22 4.997 -5.556 -1.782 1.00 72.45 H new ATOM 332 N PRO A 23 8.308 -4.149 1.049 1.00 33.34 N ATOM 333 CA PRO A 23 9.320 -3.528 1.904 1.00 42.32 C ATOM 334 C PRO A 23 8.718 -3.043 3.220 1.00 41.20 C ATOM 335 O PRO A 23 7.633 -2.463 3.239 1.00 21.04 O ATOM 336 CB PRO A 23 9.828 -2.344 1.073 1.00 72.20 C ATOM 337 CG PRO A 23 8.744 -2.068 0.088 1.00 24.21 C ATOM 338 CD PRO A 23 8.096 -3.393 -0.199 1.00 11.35 C ATOM 0 HA PRO A 23 10.111 -4.225 2.181 1.00 42.32 H new ATOM 0 HB2 PRO A 23 10.020 -1.475 1.702 1.00 72.20 H new ATOM 0 HB3 PRO A 23 10.764 -2.588 0.571 1.00 72.20 H new ATOM 0 HG2 PRO A 23 8.021 -1.360 0.492 1.00 24.21 H new ATOM 0 HG3 PRO A 23 9.148 -1.626 -0.823 1.00 24.21 H new ATOM 0 HD2 PRO A 23 7.036 -3.282 -0.427 1.00 11.35 H new ATOM 0 HD3 PRO A 23 8.556 -3.889 -1.054 1.00 11.35 H new ATOM 346 N ALA A 24 9.416 -3.296 4.319 1.00 72.32 N ATOM 347 CA ALA A 24 8.940 -2.904 5.642 1.00 75.12 C ATOM 348 C ALA A 24 8.781 -1.388 5.759 1.00 34.54 C ATOM 349 O ALA A 24 7.988 -0.893 6.565 1.00 35.54 O ATOM 350 CB ALA A 24 9.886 -3.418 6.715 1.00 3.25 C ATOM 0 H ALA A 24 10.318 -3.773 4.322 1.00 72.32 H new ATOM 0 HA ALA A 24 7.957 -3.352 5.786 1.00 75.12 H new ATOM 0 HB1 ALA A 24 9.519 -3.119 7.697 1.00 3.25 H new ATOM 0 HB2 ALA A 24 9.938 -4.506 6.663 1.00 3.25 H new ATOM 0 HB3 ALA A 24 10.879 -2.999 6.555 1.00 3.25 H new ATOM 356 N ASN A 25 9.524 -0.653 4.942 1.00 74.13 N ATOM 357 CA ASN A 25 9.500 0.807 4.985 1.00 25.31 C ATOM 358 C ASN A 25 8.337 1.373 4.173 1.00 32.34 C ATOM 359 O ASN A 25 8.526 2.237 3.320 1.00 53.21 O ATOM 360 CB ASN A 25 10.826 1.378 4.471 1.00 71.32 C ATOM 361 CG ASN A 25 11.985 1.065 5.393 1.00 0.33 C ATOM 362 OD1 ASN A 25 12.651 0.039 5.249 1.00 62.31 O ATOM 363 ND2 ASN A 25 12.242 1.946 6.347 1.00 4.33 N ATOM 0 H ASN A 25 10.153 -1.043 4.240 1.00 74.13 H new ATOM 0 HA ASN A 25 9.361 1.104 6.024 1.00 25.31 H new ATOM 0 HB2 ASN A 25 11.033 0.973 3.481 1.00 71.32 H new ATOM 0 HB3 ASN A 25 10.735 2.459 4.361 1.00 71.32 H new ATOM 0 HD21 ASN A 25 13.014 1.786 6.994 1.00 4.33 H new ATOM 0 HD22 ASN A 25 11.668 2.785 6.435 1.00 4.33 H new ATOM 370 N LEU A 26 7.131 0.903 4.465 1.00 34.33 N ATOM 371 CA LEU A 26 5.940 1.347 3.745 1.00 62.04 C ATOM 372 C LEU A 26 5.527 2.758 4.155 1.00 13.13 C ATOM 373 O LEU A 26 4.813 3.440 3.422 1.00 61.13 O ATOM 374 CB LEU A 26 4.781 0.376 3.971 1.00 51.34 C ATOM 375 CG LEU A 26 4.941 -0.992 3.309 1.00 25.02 C ATOM 376 CD1 LEU A 26 3.766 -1.889 3.655 1.00 31.14 C ATOM 377 CD2 LEU A 26 5.071 -0.841 1.799 1.00 74.40 C ATOM 0 H LEU A 26 6.950 0.214 5.195 1.00 34.33 H new ATOM 0 HA LEU A 26 6.189 1.364 2.684 1.00 62.04 H new ATOM 0 HB2 LEU A 26 4.654 0.230 5.044 1.00 51.34 H new ATOM 0 HB3 LEU A 26 3.865 0.836 3.601 1.00 51.34 H new ATOM 0 HG LEU A 26 5.852 -1.455 3.688 1.00 25.02 H new ATOM 0 HD11 LEU A 26 3.895 -2.859 3.176 1.00 31.14 H new ATOM 0 HD12 LEU A 26 3.716 -2.022 4.736 1.00 31.14 H new ATOM 0 HD13 LEU A 26 2.842 -1.431 3.302 1.00 31.14 H new ATOM 0 HD21 LEU A 26 5.184 -1.825 1.343 1.00 74.40 H new ATOM 0 HD22 LEU A 26 4.177 -0.358 1.403 1.00 74.40 H new ATOM 0 HD23 LEU A 26 5.945 -0.232 1.568 1.00 74.40 H new ATOM 389 N ASP A 27 5.976 3.207 5.320 1.00 33.13 N ATOM 390 CA ASP A 27 5.650 4.556 5.766 1.00 34.40 C ATOM 391 C ASP A 27 6.690 5.540 5.257 1.00 34.24 C ATOM 392 O ASP A 27 6.400 6.716 5.047 1.00 13.24 O ATOM 393 CB ASP A 27 5.535 4.644 7.286 1.00 12.44 C ATOM 394 CG ASP A 27 5.130 6.034 7.742 1.00 32.14 C ATOM 395 OD1 ASP A 27 4.071 6.532 7.292 1.00 1.41 O ATOM 396 OD2 ASP A 27 5.868 6.643 8.537 1.00 61.41 O ATOM 0 H ASP A 27 6.556 2.669 5.963 1.00 33.13 H new ATOM 0 HA ASP A 27 4.676 4.814 5.351 1.00 34.40 H new ATOM 0 HB2 ASP A 27 4.802 3.918 7.637 1.00 12.44 H new ATOM 0 HB3 ASP A 27 6.490 4.377 7.739 1.00 12.44 H new ATOM 401 N ASP A 28 7.903 5.047 5.044 1.00 13.53 N ATOM 402 CA ASP A 28 8.949 5.850 4.427 1.00 12.11 C ATOM 403 C ASP A 28 8.612 6.084 2.965 1.00 61.33 C ATOM 404 O ASP A 28 9.043 7.066 2.362 1.00 25.34 O ATOM 405 CB ASP A 28 10.317 5.175 4.557 1.00 72.31 C ATOM 406 CG ASP A 28 10.833 5.165 5.981 1.00 22.21 C ATOM 407 OD1 ASP A 28 11.456 6.164 6.401 1.00 60.54 O ATOM 408 OD2 ASP A 28 10.613 4.160 6.692 1.00 54.12 O ATOM 0 H ASP A 28 8.186 4.098 5.289 1.00 13.53 H new ATOM 0 HA ASP A 28 9.003 6.807 4.946 1.00 12.11 H new ATOM 0 HB2 ASP A 28 10.247 4.150 4.193 1.00 72.31 H new ATOM 0 HB3 ASP A 28 11.034 5.692 3.919 1.00 72.31 H new ATOM 413 N MET A 29 7.830 5.169 2.406 1.00 41.30 N ATOM 414 CA MET A 29 7.295 5.331 1.066 1.00 54.52 C ATOM 415 C MET A 29 6.261 6.452 1.051 1.00 4.23 C ATOM 416 O MET A 29 5.483 6.608 1.997 1.00 11.22 O ATOM 417 CB MET A 29 6.661 4.024 0.585 1.00 64.53 C ATOM 418 CG MET A 29 7.659 2.896 0.381 1.00 4.51 C ATOM 419 SD MET A 29 8.674 3.118 -1.093 1.00 33.23 S ATOM 420 CE MET A 29 7.457 2.841 -2.378 1.00 71.10 C ATOM 0 H MET A 29 7.552 4.302 2.866 1.00 41.30 H new ATOM 0 HA MET A 29 8.111 5.591 0.391 1.00 54.52 H new ATOM 0 HB2 MET A 29 5.911 3.707 1.310 1.00 64.53 H new ATOM 0 HB3 MET A 29 6.139 4.208 -0.354 1.00 64.53 H new ATOM 0 HG2 MET A 29 8.306 2.827 1.255 1.00 4.51 H new ATOM 0 HG3 MET A 29 7.122 1.951 0.307 1.00 4.51 H new ATOM 0 HE1 MET A 29 7.907 3.030 -3.352 1.00 71.10 H new ATOM 0 HE2 MET A 29 7.109 1.809 -2.333 1.00 71.10 H new ATOM 0 HE3 MET A 29 6.613 3.515 -2.231 1.00 71.10 H new ATOM 430 N LYS A 30 6.259 7.229 -0.019 1.00 34.35 N ATOM 431 CA LYS A 30 5.365 8.375 -0.133 1.00 40.51 C ATOM 432 C LYS A 30 3.952 7.913 -0.471 1.00 11.44 C ATOM 433 O LYS A 30 3.745 6.761 -0.852 1.00 54.34 O ATOM 434 CB LYS A 30 5.870 9.330 -1.214 1.00 45.33 C ATOM 435 CG LYS A 30 7.363 9.606 -1.129 1.00 62.42 C ATOM 436 CD LYS A 30 7.856 10.392 -2.332 1.00 4.34 C ATOM 437 CE LYS A 30 9.374 10.426 -2.382 1.00 21.01 C ATOM 438 NZ LYS A 30 9.882 11.134 -3.586 1.00 41.32 N ATOM 0 H LYS A 30 6.868 7.088 -0.825 1.00 34.35 H new ATOM 0 HA LYS A 30 5.346 8.897 0.824 1.00 40.51 H new ATOM 0 HB2 LYS A 30 5.641 8.911 -2.194 1.00 45.33 H new ATOM 0 HB3 LYS A 30 5.329 10.273 -1.136 1.00 45.33 H new ATOM 0 HG2 LYS A 30 7.579 10.162 -0.217 1.00 62.42 H new ATOM 0 HG3 LYS A 30 7.905 8.662 -1.063 1.00 62.42 H new ATOM 0 HD2 LYS A 30 7.469 9.942 -3.247 1.00 4.34 H new ATOM 0 HD3 LYS A 30 7.468 11.410 -2.288 1.00 4.34 H new ATOM 0 HE2 LYS A 30 9.754 10.918 -1.487 1.00 21.01 H new ATOM 0 HE3 LYS A 30 9.759 9.406 -2.373 1.00 21.01 H new ATOM 0 HZ1 LYS A 30 10.922 11.132 -3.577 1.00 41.32 H new ATOM 0 HZ2 LYS A 30 9.542 10.651 -4.442 1.00 41.32 H new ATOM 0 HZ3 LYS A 30 9.538 12.115 -3.583 1.00 41.32 H new ATOM 452 N VAL A 31 2.988 8.818 -0.353 1.00 54.30 N ATOM 453 CA VAL A 31 1.590 8.485 -0.608 1.00 74.31 C ATOM 454 C VAL A 31 1.396 8.064 -2.064 1.00 35.13 C ATOM 455 O VAL A 31 0.785 7.033 -2.349 1.00 23.15 O ATOM 456 CB VAL A 31 0.657 9.674 -0.288 1.00 21.52 C ATOM 457 CG1 VAL A 31 -0.803 9.265 -0.416 1.00 44.11 C ATOM 458 CG2 VAL A 31 0.941 10.219 1.105 1.00 43.51 C ATOM 0 H VAL A 31 3.148 9.788 -0.082 1.00 54.30 H new ATOM 0 HA VAL A 31 1.329 7.655 0.048 1.00 74.31 H new ATOM 0 HB VAL A 31 0.853 10.464 -1.012 1.00 21.52 H new ATOM 0 HG11 VAL A 31 -1.441 10.118 -0.186 1.00 44.11 H new ATOM 0 HG12 VAL A 31 -0.999 8.929 -1.434 1.00 44.11 H new ATOM 0 HG13 VAL A 31 -1.016 8.454 0.281 1.00 44.11 H new ATOM 0 HG21 VAL A 31 0.274 11.056 1.311 1.00 43.51 H new ATOM 0 HG22 VAL A 31 0.777 9.434 1.843 1.00 43.51 H new ATOM 0 HG23 VAL A 31 1.975 10.558 1.159 1.00 43.51 H new ATOM 468 N ALA A 32 1.948 8.856 -2.975 1.00 35.15 N ATOM 469 CA ALA A 32 1.852 8.569 -4.400 1.00 33.41 C ATOM 470 C ALA A 32 2.574 7.272 -4.748 1.00 62.45 C ATOM 471 O ALA A 32 2.121 6.509 -5.600 1.00 22.33 O ATOM 472 CB ALA A 32 2.414 9.723 -5.215 1.00 1.00 C ATOM 0 H ALA A 32 2.468 9.704 -2.751 1.00 35.15 H new ATOM 0 HA ALA A 32 0.798 8.447 -4.648 1.00 33.41 H new ATOM 0 HB1 ALA A 32 2.334 9.491 -6.277 1.00 1.00 H new ATOM 0 HB2 ALA A 32 1.850 10.630 -4.998 1.00 1.00 H new ATOM 0 HB3 ALA A 32 3.461 9.876 -4.955 1.00 1.00 H new ATOM 478 N GLU A 33 3.684 7.020 -4.061 1.00 60.33 N ATOM 479 CA GLU A 33 4.493 5.832 -4.312 1.00 44.43 C ATOM 480 C GLU A 33 3.753 4.574 -3.865 1.00 34.42 C ATOM 481 O GLU A 33 3.822 3.535 -4.522 1.00 21.14 O ATOM 482 CB GLU A 33 5.836 5.940 -3.586 1.00 54.21 C ATOM 483 CG GLU A 33 6.612 7.206 -3.922 1.00 51.14 C ATOM 484 CD GLU A 33 7.070 7.268 -5.365 1.00 62.42 C ATOM 485 OE1 GLU A 33 6.213 7.373 -6.264 1.00 2.12 O ATOM 486 OE2 GLU A 33 8.296 7.234 -5.602 1.00 33.33 O ATOM 0 H GLU A 33 4.045 7.625 -3.323 1.00 60.33 H new ATOM 0 HA GLU A 33 4.678 5.763 -5.384 1.00 44.43 H new ATOM 0 HB2 GLU A 33 5.662 5.906 -2.511 1.00 54.21 H new ATOM 0 HB3 GLU A 33 6.446 5.073 -3.838 1.00 54.21 H new ATOM 0 HG2 GLU A 33 5.987 8.073 -3.710 1.00 51.14 H new ATOM 0 HG3 GLU A 33 7.482 7.273 -3.269 1.00 51.14 H new ATOM 493 N LEU A 34 3.040 4.679 -2.750 1.00 52.12 N ATOM 494 CA LEU A 34 2.208 3.582 -2.267 1.00 10.51 C ATOM 495 C LEU A 34 1.099 3.289 -3.266 1.00 31.35 C ATOM 496 O LEU A 34 0.796 2.133 -3.560 1.00 70.54 O ATOM 497 CB LEU A 34 1.600 3.926 -0.905 1.00 4.12 C ATOM 498 CG LEU A 34 2.600 4.066 0.244 1.00 75.03 C ATOM 499 CD1 LEU A 34 1.900 4.553 1.504 1.00 54.44 C ATOM 500 CD2 LEU A 34 3.296 2.737 0.503 1.00 61.24 C ATOM 0 H LEU A 34 3.021 5.513 -2.163 1.00 52.12 H new ATOM 0 HA LEU A 34 2.835 2.698 -2.156 1.00 10.51 H new ATOM 0 HB2 LEU A 34 1.047 4.861 -0.999 1.00 4.12 H new ATOM 0 HB3 LEU A 34 0.877 3.153 -0.643 1.00 4.12 H new ATOM 0 HG LEU A 34 3.351 4.803 -0.039 1.00 75.03 H new ATOM 0 HD11 LEU A 34 2.627 4.647 2.311 1.00 54.44 H new ATOM 0 HD12 LEU A 34 1.442 5.524 1.314 1.00 54.44 H new ATOM 0 HD13 LEU A 34 1.129 3.838 1.791 1.00 54.44 H new ATOM 0 HD21 LEU A 34 4.005 2.851 1.323 1.00 61.24 H new ATOM 0 HD22 LEU A 34 2.554 1.983 0.767 1.00 61.24 H new ATOM 0 HD23 LEU A 34 3.828 2.424 -0.395 1.00 61.24 H new ATOM 512 N LYS A 35 0.514 4.352 -3.806 1.00 62.34 N ATOM 513 CA LYS A 35 -0.566 4.224 -4.773 1.00 25.10 C ATOM 514 C LYS A 35 -0.066 3.645 -6.092 1.00 20.45 C ATOM 515 O LYS A 35 -0.844 3.084 -6.865 1.00 12.24 O ATOM 516 CB LYS A 35 -1.236 5.578 -5.002 1.00 23.34 C ATOM 517 CG LYS A 35 -1.964 6.101 -3.774 1.00 44.22 C ATOM 518 CD LYS A 35 -2.629 7.439 -4.036 1.00 33.24 C ATOM 519 CE LYS A 35 -3.432 7.894 -2.829 1.00 52.33 C ATOM 520 NZ LYS A 35 -4.108 9.193 -3.068 1.00 4.30 N ATOM 0 H LYS A 35 0.772 5.315 -3.589 1.00 62.34 H new ATOM 0 HA LYS A 35 -1.302 3.531 -4.365 1.00 25.10 H new ATOM 0 HB2 LYS A 35 -0.481 6.303 -5.305 1.00 23.34 H new ATOM 0 HB3 LYS A 35 -1.944 5.491 -5.826 1.00 23.34 H new ATOM 0 HG2 LYS A 35 -2.717 5.377 -3.463 1.00 44.22 H new ATOM 0 HG3 LYS A 35 -1.258 6.202 -2.949 1.00 44.22 H new ATOM 0 HD2 LYS A 35 -1.871 8.185 -4.275 1.00 33.24 H new ATOM 0 HD3 LYS A 35 -3.284 7.360 -4.904 1.00 33.24 H new ATOM 0 HE2 LYS A 35 -4.177 7.137 -2.583 1.00 52.33 H new ATOM 0 HE3 LYS A 35 -2.771 7.983 -1.967 1.00 52.33 H new ATOM 0 HZ1 LYS A 35 -4.644 9.466 -2.220 1.00 4.30 H new ATOM 0 HZ2 LYS A 35 -3.396 9.922 -3.277 1.00 4.30 H new ATOM 0 HZ3 LYS A 35 -4.758 9.103 -3.875 1.00 4.30 H new ATOM 534 N GLN A 36 1.231 3.775 -6.346 1.00 42.31 N ATOM 535 CA GLN A 36 1.839 3.181 -7.529 1.00 14.35 C ATOM 536 C GLN A 36 1.844 1.664 -7.414 1.00 12.11 C ATOM 537 O GLN A 36 1.581 0.959 -8.383 1.00 65.33 O ATOM 538 CB GLN A 36 3.265 3.695 -7.723 1.00 3.44 C ATOM 539 CG GLN A 36 3.329 5.132 -8.208 1.00 53.41 C ATOM 540 CD GLN A 36 2.809 5.303 -9.622 1.00 23.44 C ATOM 541 OE1 GLN A 36 2.225 6.335 -9.960 1.00 1.21 O ATOM 542 NE2 GLN A 36 3.032 4.307 -10.467 1.00 30.44 N ATOM 0 H GLN A 36 1.881 4.286 -5.749 1.00 42.31 H new ATOM 0 HA GLN A 36 1.247 3.470 -8.397 1.00 14.35 H new ATOM 0 HB2 GLN A 36 3.804 3.614 -6.779 1.00 3.44 H new ATOM 0 HB3 GLN A 36 3.779 3.055 -8.439 1.00 3.44 H new ATOM 0 HG2 GLN A 36 2.749 5.763 -7.535 1.00 53.41 H new ATOM 0 HG3 GLN A 36 4.361 5.480 -8.162 1.00 53.41 H new ATOM 0 HE21 GLN A 36 3.519 3.469 -10.150 1.00 30.44 H new ATOM 0 HE22 GLN A 36 2.717 4.379 -11.434 1.00 30.44 H new ATOM 551 N GLU A 37 2.127 1.167 -6.219 1.00 55.22 N ATOM 552 CA GLU A 37 2.121 -0.267 -5.982 1.00 60.12 C ATOM 553 C GLU A 37 0.688 -0.783 -5.929 1.00 30.44 C ATOM 554 O GLU A 37 0.391 -1.878 -6.407 1.00 13.13 O ATOM 555 CB GLU A 37 2.858 -0.604 -4.684 1.00 30.11 C ATOM 556 CG GLU A 37 4.303 -0.128 -4.669 1.00 64.10 C ATOM 557 CD GLU A 37 5.126 -0.712 -5.804 1.00 22.03 C ATOM 558 OE1 GLU A 37 5.723 -1.793 -5.620 1.00 44.11 O ATOM 559 OE2 GLU A 37 5.190 -0.085 -6.882 1.00 13.02 O ATOM 0 H GLU A 37 2.362 1.732 -5.403 1.00 55.22 H new ATOM 0 HA GLU A 37 2.641 -0.756 -6.806 1.00 60.12 H new ATOM 0 HB2 GLU A 37 2.326 -0.154 -3.846 1.00 30.11 H new ATOM 0 HB3 GLU A 37 2.837 -1.683 -4.533 1.00 30.11 H new ATOM 0 HG2 GLU A 37 4.323 0.960 -4.734 1.00 64.10 H new ATOM 0 HG3 GLU A 37 4.760 -0.399 -3.718 1.00 64.10 H new ATOM 566 N LEU A 38 -0.198 0.028 -5.361 1.00 62.55 N ATOM 567 CA LEU A 38 -1.613 -0.315 -5.263 1.00 31.21 C ATOM 568 C LEU A 38 -2.220 -0.556 -6.644 1.00 51.00 C ATOM 569 O LEU A 38 -2.790 -1.616 -6.899 1.00 54.43 O ATOM 570 CB LEU A 38 -2.386 0.795 -4.539 1.00 11.43 C ATOM 571 CG LEU A 38 -2.079 0.950 -3.044 1.00 25.24 C ATOM 572 CD1 LEU A 38 -2.738 2.199 -2.490 1.00 34.24 C ATOM 573 CD2 LEU A 38 -2.543 -0.271 -2.264 1.00 52.42 C ATOM 0 H LEU A 38 0.041 0.934 -4.959 1.00 62.55 H new ATOM 0 HA LEU A 38 -1.692 -1.238 -4.688 1.00 31.21 H new ATOM 0 HB2 LEU A 38 -2.175 1.743 -5.035 1.00 11.43 H new ATOM 0 HB3 LEU A 38 -3.453 0.605 -4.655 1.00 11.43 H new ATOM 0 HG LEU A 38 -0.999 1.042 -2.933 1.00 25.24 H new ATOM 0 HD11 LEU A 38 -2.508 2.291 -1.428 1.00 34.24 H new ATOM 0 HD12 LEU A 38 -2.362 3.074 -3.020 1.00 34.24 H new ATOM 0 HD13 LEU A 38 -3.818 2.130 -2.623 1.00 34.24 H new ATOM 0 HD21 LEU A 38 -2.314 -0.136 -1.207 1.00 52.42 H new ATOM 0 HD22 LEU A 38 -3.619 -0.396 -2.389 1.00 52.42 H new ATOM 0 HD23 LEU A 38 -2.029 -1.157 -2.636 1.00 52.42 H new ATOM 585 N LYS A 39 -2.073 0.418 -7.540 1.00 53.10 N ATOM 586 CA LYS A 39 -2.669 0.329 -8.873 1.00 71.42 C ATOM 587 C LYS A 39 -2.146 -0.879 -9.647 1.00 62.25 C ATOM 588 O LYS A 39 -2.876 -1.493 -10.421 1.00 50.11 O ATOM 589 CB LYS A 39 -2.413 1.605 -9.684 1.00 14.11 C ATOM 590 CG LYS A 39 -0.949 2.015 -9.751 1.00 4.21 C ATOM 591 CD LYS A 39 -0.650 2.864 -10.976 1.00 21.25 C ATOM 592 CE LYS A 39 -1.636 4.008 -11.139 1.00 43.22 C ATOM 593 NZ LYS A 39 -1.448 4.712 -12.433 1.00 44.21 N ATOM 0 H LYS A 39 -1.548 1.276 -7.369 1.00 53.10 H new ATOM 0 HA LYS A 39 -3.743 0.210 -8.727 1.00 71.42 H new ATOM 0 HB2 LYS A 39 -2.785 1.459 -10.698 1.00 14.11 H new ATOM 0 HB3 LYS A 39 -2.988 2.422 -9.248 1.00 14.11 H new ATOM 0 HG2 LYS A 39 -0.687 2.572 -8.851 1.00 4.21 H new ATOM 0 HG3 LYS A 39 -0.323 1.123 -9.767 1.00 4.21 H new ATOM 0 HD2 LYS A 39 0.360 3.266 -10.899 1.00 21.25 H new ATOM 0 HD3 LYS A 39 -0.676 2.235 -11.866 1.00 21.25 H new ATOM 0 HE2 LYS A 39 -2.654 3.623 -11.078 1.00 43.22 H new ATOM 0 HE3 LYS A 39 -1.513 4.715 -10.318 1.00 43.22 H new ATOM 0 HZ1 LYS A 39 -2.138 5.487 -12.510 1.00 44.21 H new ATOM 0 HZ2 LYS A 39 -0.484 5.100 -12.480 1.00 44.21 H new ATOM 0 HZ3 LYS A 39 -1.590 4.043 -13.216 1.00 44.21 H new ATOM 607 N LEU A 40 -0.886 -1.225 -9.426 1.00 13.50 N ATOM 608 CA LEU A 40 -0.259 -2.318 -10.154 1.00 63.42 C ATOM 609 C LEU A 40 -0.706 -3.675 -9.615 1.00 12.23 C ATOM 610 O LEU A 40 -0.687 -4.673 -10.334 1.00 2.41 O ATOM 611 CB LEU A 40 1.265 -2.193 -10.079 1.00 51.31 C ATOM 612 CG LEU A 40 1.852 -0.968 -10.786 1.00 70.04 C ATOM 613 CD1 LEU A 40 3.359 -0.926 -10.613 1.00 0.42 C ATOM 614 CD2 LEU A 40 1.487 -0.979 -12.264 1.00 60.41 C ATOM 0 H LEU A 40 -0.278 -0.765 -8.749 1.00 13.50 H new ATOM 0 HA LEU A 40 -0.573 -2.253 -11.196 1.00 63.42 H new ATOM 0 HB2 LEU A 40 1.560 -2.164 -9.030 1.00 51.31 H new ATOM 0 HB3 LEU A 40 1.709 -3.090 -10.511 1.00 51.31 H new ATOM 0 HG LEU A 40 1.427 -0.073 -10.332 1.00 70.04 H new ATOM 0 HD11 LEU A 40 3.759 -0.049 -11.122 1.00 0.42 H new ATOM 0 HD12 LEU A 40 3.602 -0.872 -9.552 1.00 0.42 H new ATOM 0 HD13 LEU A 40 3.800 -1.826 -11.041 1.00 0.42 H new ATOM 0 HD21 LEU A 40 1.912 -0.101 -12.750 1.00 60.41 H new ATOM 0 HD22 LEU A 40 1.884 -1.881 -12.730 1.00 60.41 H new ATOM 0 HD23 LEU A 40 0.402 -0.963 -12.371 1.00 60.41 H new ATOM 626 N ARG A 41 -1.128 -3.705 -8.357 1.00 41.34 N ATOM 627 CA ARG A 41 -1.510 -4.959 -7.719 1.00 22.02 C ATOM 628 C ARG A 41 -3.021 -5.042 -7.520 1.00 71.24 C ATOM 629 O ARG A 41 -3.499 -5.785 -6.663 1.00 5.43 O ATOM 630 CB ARG A 41 -0.784 -5.119 -6.381 1.00 41.12 C ATOM 631 CG ARG A 41 0.729 -5.019 -6.501 1.00 14.33 C ATOM 632 CD ARG A 41 1.429 -5.548 -5.261 1.00 10.42 C ATOM 633 NE ARG A 41 1.293 -6.999 -5.144 1.00 35.14 N ATOM 634 CZ ARG A 41 2.259 -7.812 -4.717 1.00 54.55 C ATOM 635 NH1 ARG A 41 3.427 -7.322 -4.313 1.00 43.45 N ATOM 636 NH2 ARG A 41 2.052 -9.122 -4.704 1.00 61.03 N ATOM 0 H ARG A 41 -1.214 -2.881 -7.761 1.00 41.34 H new ATOM 0 HA ARG A 41 -1.215 -5.775 -8.379 1.00 22.02 H new ATOM 0 HB2 ARG A 41 -1.138 -4.354 -5.690 1.00 41.12 H new ATOM 0 HB3 ARG A 41 -1.044 -6.085 -5.948 1.00 41.12 H new ATOM 0 HG2 ARG A 41 1.062 -5.580 -7.374 1.00 14.33 H new ATOM 0 HG3 ARG A 41 1.013 -3.979 -6.663 1.00 14.33 H new ATOM 0 HD2 ARG A 41 2.486 -5.283 -5.298 1.00 10.42 H new ATOM 0 HD3 ARG A 41 1.011 -5.070 -4.375 1.00 10.42 H new ATOM 0 HE ARG A 41 0.400 -7.417 -5.406 1.00 35.14 H new ATOM 0 HH11 ARG A 41 3.590 -6.315 -4.328 1.00 43.45 H new ATOM 0 HH12 ARG A 41 4.160 -7.953 -3.988 1.00 43.45 H new ATOM 0 HH21 ARG A 41 1.159 -9.500 -5.019 1.00 61.03 H new ATOM 0 HH22 ARG A 41 2.786 -9.751 -4.379 1.00 61.03 H new ATOM 650 N SER A 42 -3.761 -4.278 -8.327 1.00 53.01 N ATOM 651 CA SER A 42 -5.228 -4.319 -8.326 1.00 14.34 C ATOM 652 C SER A 42 -5.807 -3.846 -6.990 1.00 2.31 C ATOM 653 O SER A 42 -6.864 -4.308 -6.554 1.00 51.22 O ATOM 654 CB SER A 42 -5.719 -5.735 -8.648 1.00 1.11 C ATOM 655 OG SER A 42 -5.189 -6.191 -9.886 1.00 44.11 O ATOM 0 H SER A 42 -3.365 -3.617 -8.996 1.00 53.01 H new ATOM 0 HA SER A 42 -5.579 -3.634 -9.098 1.00 14.34 H new ATOM 0 HB2 SER A 42 -5.424 -6.416 -7.850 1.00 1.11 H new ATOM 0 HB3 SER A 42 -6.808 -5.745 -8.689 1.00 1.11 H new ATOM 0 HG SER A 42 -5.516 -7.097 -10.068 1.00 44.11 H new ATOM 661 N LEU A 43 -5.126 -2.903 -6.362 1.00 72.23 N ATOM 662 CA LEU A 43 -5.556 -2.360 -5.085 1.00 21.11 C ATOM 663 C LEU A 43 -6.041 -0.924 -5.247 1.00 40.22 C ATOM 664 O LEU A 43 -5.489 -0.166 -6.047 1.00 44.33 O ATOM 665 CB LEU A 43 -4.402 -2.420 -4.084 1.00 34.32 C ATOM 666 CG LEU A 43 -4.057 -3.817 -3.572 1.00 25.34 C ATOM 667 CD1 LEU A 43 -2.669 -3.830 -2.954 1.00 73.15 C ATOM 668 CD2 LEU A 43 -5.087 -4.258 -2.551 1.00 12.10 C ATOM 0 H LEU A 43 -4.263 -2.494 -6.721 1.00 72.23 H new ATOM 0 HA LEU A 43 -6.386 -2.959 -4.711 1.00 21.11 H new ATOM 0 HB2 LEU A 43 -3.515 -1.992 -4.551 1.00 34.32 H new ATOM 0 HB3 LEU A 43 -4.649 -1.789 -3.231 1.00 34.32 H new ATOM 0 HG LEU A 43 -4.066 -4.511 -4.412 1.00 25.34 H new ATOM 0 HD11 LEU A 43 -2.440 -4.833 -2.595 1.00 73.15 H new ATOM 0 HD12 LEU A 43 -1.934 -3.537 -3.704 1.00 73.15 H new ATOM 0 HD13 LEU A 43 -2.636 -3.129 -2.120 1.00 73.15 H new ATOM 0 HD21 LEU A 43 -4.837 -5.255 -2.189 1.00 12.10 H new ATOM 0 HD22 LEU A 43 -5.093 -3.559 -1.715 1.00 12.10 H new ATOM 0 HD23 LEU A 43 -6.073 -4.278 -3.014 1.00 12.10 H new ATOM 680 N PRO A 44 -7.097 -0.540 -4.508 1.00 1.13 N ATOM 681 CA PRO A 44 -7.638 0.824 -4.535 1.00 30.31 C ATOM 682 C PRO A 44 -6.672 1.832 -3.922 1.00 41.11 C ATOM 683 O PRO A 44 -5.873 1.491 -3.049 1.00 24.43 O ATOM 684 CB PRO A 44 -8.919 0.731 -3.690 1.00 11.31 C ATOM 685 CG PRO A 44 -9.193 -0.726 -3.544 1.00 14.43 C ATOM 686 CD PRO A 44 -7.856 -1.402 -3.597 1.00 73.12 C ATOM 0 HA PRO A 44 -7.815 1.169 -5.554 1.00 30.31 H new ATOM 0 HB2 PRO A 44 -8.783 1.204 -2.718 1.00 11.31 H new ATOM 0 HB3 PRO A 44 -9.750 1.240 -4.179 1.00 11.31 H new ATOM 0 HG2 PRO A 44 -9.700 -0.936 -2.602 1.00 14.43 H new ATOM 0 HG3 PRO A 44 -9.843 -1.083 -4.342 1.00 14.43 H new ATOM 0 HD2 PRO A 44 -7.392 -1.460 -2.613 1.00 73.12 H new ATOM 0 HD3 PRO A 44 -7.932 -2.422 -3.974 1.00 73.12 H new ATOM 694 N VAL A 45 -6.763 3.075 -4.373 1.00 23.30 N ATOM 695 CA VAL A 45 -5.842 4.119 -3.940 1.00 51.25 C ATOM 696 C VAL A 45 -6.520 5.104 -2.989 1.00 23.30 C ATOM 697 O VAL A 45 -5.908 6.076 -2.550 1.00 41.34 O ATOM 698 CB VAL A 45 -5.261 4.889 -5.148 1.00 62.04 C ATOM 699 CG1 VAL A 45 -4.463 3.953 -6.042 1.00 72.44 C ATOM 700 CG2 VAL A 45 -6.365 5.577 -5.942 1.00 3.42 C ATOM 0 H VAL A 45 -7.468 3.387 -5.041 1.00 23.30 H new ATOM 0 HA VAL A 45 -5.029 3.623 -3.410 1.00 51.25 H new ATOM 0 HB VAL A 45 -4.591 5.660 -4.767 1.00 62.04 H new ATOM 0 HG11 VAL A 45 -4.061 4.512 -6.887 1.00 72.44 H new ATOM 0 HG12 VAL A 45 -3.642 3.517 -5.472 1.00 72.44 H new ATOM 0 HG13 VAL A 45 -5.113 3.158 -6.408 1.00 72.44 H new ATOM 0 HG21 VAL A 45 -5.928 6.111 -6.786 1.00 3.42 H new ATOM 0 HG22 VAL A 45 -7.068 4.830 -6.310 1.00 3.42 H new ATOM 0 HG23 VAL A 45 -6.890 6.283 -5.299 1.00 3.42 H new ATOM 710 N SER A 46 -7.780 4.845 -2.676 1.00 3.02 N ATOM 711 CA SER A 46 -8.542 5.705 -1.781 1.00 2.21 C ATOM 712 C SER A 46 -8.264 5.347 -0.321 1.00 50.33 C ATOM 713 O SER A 46 -8.046 4.175 0.013 1.00 44.32 O ATOM 714 CB SER A 46 -10.036 5.580 -2.095 1.00 12.10 C ATOM 715 OG SER A 46 -10.821 6.426 -1.266 1.00 73.12 O ATOM 0 H SER A 46 -8.300 4.042 -3.030 1.00 3.02 H new ATOM 0 HA SER A 46 -8.234 6.739 -1.936 1.00 2.21 H new ATOM 0 HB2 SER A 46 -10.210 5.832 -3.141 1.00 12.10 H new ATOM 0 HB3 SER A 46 -10.351 4.545 -1.960 1.00 12.10 H new ATOM 0 HG SER A 46 -11.768 6.321 -1.495 1.00 73.12 H new ATOM 721 N GLY A 47 -8.276 6.358 0.540 1.00 60.24 N ATOM 722 CA GLY A 47 -7.991 6.156 1.946 1.00 31.54 C ATOM 723 C GLY A 47 -6.852 7.034 2.421 1.00 41.45 C ATOM 724 O GLY A 47 -6.239 7.750 1.622 1.00 32.22 O ATOM 0 H GLY A 47 -8.481 7.324 0.284 1.00 60.24 H new ATOM 0 HA2 GLY A 47 -8.884 6.371 2.532 1.00 31.54 H new ATOM 0 HA3 GLY A 47 -7.740 5.110 2.119 1.00 31.54 H new ATOM 728 N THR A 48 -6.570 6.997 3.716 1.00 61.34 N ATOM 729 CA THR A 48 -5.450 7.743 4.273 1.00 52.31 C ATOM 730 C THR A 48 -4.151 6.977 4.060 1.00 44.45 C ATOM 731 O THR A 48 -4.178 5.799 3.696 1.00 44.42 O ATOM 732 CB THR A 48 -5.641 8.022 5.778 1.00 44.43 C ATOM 733 OG1 THR A 48 -5.967 6.809 6.467 1.00 71.42 O ATOM 734 CG2 THR A 48 -6.738 9.048 6.007 1.00 5.22 C ATOM 0 H THR A 48 -7.101 6.459 4.400 1.00 61.34 H new ATOM 0 HA THR A 48 -5.404 8.700 3.753 1.00 52.31 H new ATOM 0 HB THR A 48 -4.705 8.421 6.168 1.00 44.43 H new ATOM 0 HG1 THR A 48 -6.926 6.629 6.377 1.00 71.42 H new ATOM 0 HG21 THR A 48 -6.852 9.226 7.076 1.00 5.22 H new ATOM 0 HG22 THR A 48 -6.473 9.981 5.510 1.00 5.22 H new ATOM 0 HG23 THR A 48 -7.677 8.674 5.599 1.00 5.22 H new ATOM 742 N LYS A 49 -3.020 7.639 4.291 1.00 73.32 N ATOM 743 CA LYS A 49 -1.717 7.016 4.089 1.00 60.22 C ATOM 744 C LYS A 49 -1.583 5.761 4.943 1.00 43.23 C ATOM 745 O LYS A 49 -1.114 4.726 4.471 1.00 45.25 O ATOM 746 CB LYS A 49 -0.594 7.999 4.423 1.00 32.25 C ATOM 747 CG LYS A 49 0.794 7.475 4.083 1.00 5.34 C ATOM 748 CD LYS A 49 1.873 8.484 4.434 1.00 3.52 C ATOM 749 CE LYS A 49 3.242 8.026 3.957 1.00 32.24 C ATOM 750 NZ LYS A 49 3.667 6.759 4.602 1.00 1.51 N ATOM 0 H LYS A 49 -2.981 8.605 4.617 1.00 73.32 H new ATOM 0 HA LYS A 49 -1.635 6.734 3.039 1.00 60.22 H new ATOM 0 HB2 LYS A 49 -0.764 8.930 3.882 1.00 32.25 H new ATOM 0 HB3 LYS A 49 -0.634 8.236 5.486 1.00 32.25 H new ATOM 0 HG2 LYS A 49 0.975 6.545 4.622 1.00 5.34 H new ATOM 0 HG3 LYS A 49 0.845 7.242 3.020 1.00 5.34 H new ATOM 0 HD2 LYS A 49 1.633 9.447 3.983 1.00 3.52 H new ATOM 0 HD3 LYS A 49 1.894 8.634 5.513 1.00 3.52 H new ATOM 0 HE2 LYS A 49 3.222 7.892 2.875 1.00 32.24 H new ATOM 0 HE3 LYS A 49 3.977 8.803 4.168 1.00 32.24 H new ATOM 0 HZ1 LYS A 49 4.695 6.642 4.494 1.00 1.51 H new ATOM 0 HZ2 LYS A 49 3.426 6.786 5.613 1.00 1.51 H new ATOM 0 HZ3 LYS A 49 3.179 5.959 4.151 1.00 1.51 H new ATOM 764 N THR A 50 -2.012 5.858 6.196 1.00 50.15 N ATOM 765 CA THR A 50 -1.963 4.733 7.119 1.00 22.11 C ATOM 766 C THR A 50 -2.757 3.545 6.574 1.00 53.54 C ATOM 767 O THR A 50 -2.282 2.409 6.594 1.00 21.42 O ATOM 768 CB THR A 50 -2.520 5.131 8.499 1.00 54.12 C ATOM 769 OG1 THR A 50 -1.828 6.295 8.982 1.00 74.12 O ATOM 770 CG2 THR A 50 -2.374 3.992 9.500 1.00 70.44 C ATOM 0 H THR A 50 -2.400 6.712 6.597 1.00 50.15 H new ATOM 0 HA THR A 50 -0.918 4.442 7.227 1.00 22.11 H new ATOM 0 HB THR A 50 -3.581 5.353 8.389 1.00 54.12 H new ATOM 0 HG1 THR A 50 -2.185 6.547 9.859 1.00 74.12 H new ATOM 0 HG21 THR A 50 -2.776 4.302 10.465 1.00 70.44 H new ATOM 0 HG22 THR A 50 -2.922 3.120 9.142 1.00 70.44 H new ATOM 0 HG23 THR A 50 -1.320 3.738 9.611 1.00 70.44 H new ATOM 778 N GLU A 51 -3.953 3.825 6.064 1.00 41.34 N ATOM 779 CA GLU A 51 -4.828 2.785 5.531 1.00 64.02 C ATOM 780 C GLU A 51 -4.221 2.139 4.296 1.00 24.44 C ATOM 781 O GLU A 51 -4.308 0.928 4.122 1.00 62.40 O ATOM 782 CB GLU A 51 -6.203 3.358 5.195 1.00 1.02 C ATOM 783 CG GLU A 51 -6.970 3.844 6.408 1.00 44.45 C ATOM 784 CD GLU A 51 -8.259 4.534 6.028 1.00 74.40 C ATOM 785 OE1 GLU A 51 -8.195 5.686 5.543 1.00 13.30 O ATOM 786 OE2 GLU A 51 -9.337 3.931 6.204 1.00 51.45 O ATOM 0 H GLU A 51 -4.340 4.767 6.009 1.00 41.34 H new ATOM 0 HA GLU A 51 -4.941 2.021 6.300 1.00 64.02 H new ATOM 0 HB2 GLU A 51 -6.082 4.186 4.496 1.00 1.02 H new ATOM 0 HB3 GLU A 51 -6.791 2.595 4.685 1.00 1.02 H new ATOM 0 HG2 GLU A 51 -7.191 2.998 7.059 1.00 44.45 H new ATOM 0 HG3 GLU A 51 -6.346 4.532 6.979 1.00 44.45 H new ATOM 793 N LEU A 52 -3.608 2.949 3.441 1.00 71.55 N ATOM 794 CA LEU A 52 -2.946 2.433 2.248 1.00 53.43 C ATOM 795 C LEU A 52 -1.841 1.460 2.643 1.00 12.51 C ATOM 796 O LEU A 52 -1.691 0.395 2.043 1.00 31.21 O ATOM 797 CB LEU A 52 -2.359 3.575 1.419 1.00 42.22 C ATOM 798 CG LEU A 52 -3.360 4.645 0.975 1.00 15.35 C ATOM 799 CD1 LEU A 52 -2.657 5.732 0.177 1.00 0.24 C ATOM 800 CD2 LEU A 52 -4.483 4.030 0.156 1.00 43.54 C ATOM 0 H LEU A 52 -3.555 3.962 3.550 1.00 71.55 H new ATOM 0 HA LEU A 52 -3.687 1.910 1.643 1.00 53.43 H new ATOM 0 HB2 LEU A 52 -1.572 4.056 2.000 1.00 42.22 H new ATOM 0 HB3 LEU A 52 -1.887 3.152 0.532 1.00 42.22 H new ATOM 0 HG LEU A 52 -3.795 5.094 1.868 1.00 15.35 H new ATOM 0 HD11 LEU A 52 -3.383 6.485 -0.131 1.00 0.24 H new ATOM 0 HD12 LEU A 52 -1.890 6.199 0.795 1.00 0.24 H new ATOM 0 HD13 LEU A 52 -2.193 5.293 -0.706 1.00 0.24 H new ATOM 0 HD21 LEU A 52 -5.181 4.810 -0.148 1.00 43.54 H new ATOM 0 HD22 LEU A 52 -4.067 3.551 -0.730 1.00 43.54 H new ATOM 0 HD23 LEU A 52 -5.008 3.288 0.758 1.00 43.54 H new ATOM 812 N ILE A 53 -1.087 1.833 3.672 1.00 44.25 N ATOM 813 CA ILE A 53 -0.015 0.993 4.193 1.00 62.30 C ATOM 814 C ILE A 53 -0.569 -0.332 4.711 1.00 73.14 C ATOM 815 O ILE A 53 -0.082 -1.405 4.354 1.00 35.15 O ATOM 816 CB ILE A 53 0.750 1.706 5.333 1.00 74.13 C ATOM 817 CG1 ILE A 53 1.405 2.990 4.815 1.00 11.22 C ATOM 818 CG2 ILE A 53 1.797 0.782 5.941 1.00 60.24 C ATOM 819 CD1 ILE A 53 2.067 3.816 5.895 1.00 72.22 C ATOM 0 H ILE A 53 -1.200 2.719 4.165 1.00 44.25 H new ATOM 0 HA ILE A 53 0.675 0.800 3.371 1.00 62.30 H new ATOM 0 HB ILE A 53 0.035 1.970 6.112 1.00 74.13 H new ATOM 0 HG12 ILE A 53 2.149 2.729 4.063 1.00 11.22 H new ATOM 0 HG13 ILE A 53 0.649 3.598 4.318 1.00 11.22 H new ATOM 0 HG21 ILE A 53 2.323 1.304 6.740 1.00 60.24 H new ATOM 0 HG22 ILE A 53 1.309 -0.104 6.346 1.00 60.24 H new ATOM 0 HG23 ILE A 53 2.510 0.484 5.172 1.00 60.24 H new ATOM 0 HD11 ILE A 53 2.508 4.709 5.451 1.00 72.22 H new ATOM 0 HD12 ILE A 53 1.323 4.109 6.636 1.00 72.22 H new ATOM 0 HD13 ILE A 53 2.847 3.227 6.377 1.00 72.22 H new ATOM 831 N GLU A 54 -1.600 -0.254 5.544 1.00 34.01 N ATOM 832 CA GLU A 54 -2.180 -1.447 6.148 1.00 0.03 C ATOM 833 C GLU A 54 -2.923 -2.291 5.116 1.00 61.00 C ATOM 834 O GLU A 54 -2.986 -3.513 5.246 1.00 65.23 O ATOM 835 CB GLU A 54 -3.107 -1.081 7.307 1.00 11.44 C ATOM 836 CG GLU A 54 -2.412 -0.295 8.404 1.00 13.55 C ATOM 837 CD GLU A 54 -3.182 -0.288 9.709 1.00 63.30 C ATOM 838 OE1 GLU A 54 -4.415 -0.095 9.685 1.00 25.54 O ATOM 839 OE2 GLU A 54 -2.550 -0.483 10.768 1.00 63.55 O ATOM 0 H GLU A 54 -2.050 0.620 5.816 1.00 34.01 H new ATOM 0 HA GLU A 54 -1.357 -2.044 6.541 1.00 0.03 H new ATOM 0 HB2 GLU A 54 -3.943 -0.496 6.924 1.00 11.44 H new ATOM 0 HB3 GLU A 54 -3.525 -1.994 7.732 1.00 11.44 H new ATOM 0 HG2 GLU A 54 -1.422 -0.719 8.575 1.00 13.55 H new ATOM 0 HG3 GLU A 54 -2.266 0.732 8.070 1.00 13.55 H new ATOM 846 N ARG A 55 -3.480 -1.646 4.093 1.00 62.53 N ATOM 847 CA ARG A 55 -4.123 -2.370 3.002 1.00 50.22 C ATOM 848 C ARG A 55 -3.096 -3.252 2.305 1.00 10.11 C ATOM 849 O ARG A 55 -3.346 -4.427 2.042 1.00 52.24 O ATOM 850 CB ARG A 55 -4.749 -1.407 1.989 1.00 70.23 C ATOM 851 CG ARG A 55 -5.585 -2.116 0.935 1.00 64.11 C ATOM 852 CD ARG A 55 -5.930 -1.210 -0.241 1.00 0.44 C ATOM 853 NE ARG A 55 -6.690 -0.024 0.154 1.00 24.12 N ATOM 854 CZ ARG A 55 -8.024 0.038 0.167 1.00 33.42 C ATOM 855 NH1 ARG A 55 -8.745 -1.061 -0.037 1.00 73.12 N ATOM 856 NH2 ARG A 55 -8.635 1.197 0.399 1.00 71.02 N ATOM 0 H ARG A 55 -3.499 -0.631 3.998 1.00 62.53 H new ATOM 0 HA ARG A 55 -4.919 -2.985 3.421 1.00 50.22 H new ATOM 0 HB2 ARG A 55 -5.374 -0.688 2.518 1.00 70.23 H new ATOM 0 HB3 ARG A 55 -3.958 -0.841 1.497 1.00 70.23 H new ATOM 0 HG2 ARG A 55 -5.042 -2.988 0.571 1.00 64.11 H new ATOM 0 HG3 ARG A 55 -6.505 -2.481 1.391 1.00 64.11 H new ATOM 0 HD2 ARG A 55 -5.009 -0.897 -0.734 1.00 0.44 H new ATOM 0 HD3 ARG A 55 -6.506 -1.777 -0.972 1.00 0.44 H new ATOM 0 HE ARG A 55 -6.169 0.806 0.437 1.00 24.12 H new ATOM 0 HH11 ARG A 55 -8.279 -1.953 -0.204 1.00 73.12 H new ATOM 0 HH12 ARG A 55 -9.764 -1.012 -0.027 1.00 73.12 H new ATOM 0 HH21 ARG A 55 -8.084 2.039 0.567 1.00 71.02 H new ATOM 0 HH22 ARG A 55 -9.654 1.243 0.409 1.00 71.02 H new ATOM 870 N LEU A 56 -1.933 -2.671 2.020 1.00 31.41 N ATOM 871 CA LEU A 56 -0.821 -3.413 1.439 1.00 23.02 C ATOM 872 C LEU A 56 -0.416 -4.574 2.342 1.00 75.20 C ATOM 873 O LEU A 56 -0.274 -5.710 1.886 1.00 1.13 O ATOM 874 CB LEU A 56 0.376 -2.483 1.216 1.00 32.12 C ATOM 875 CG LEU A 56 0.241 -1.507 0.048 1.00 74.53 C ATOM 876 CD1 LEU A 56 1.383 -0.505 0.058 1.00 52.23 C ATOM 877 CD2 LEU A 56 0.219 -2.263 -1.272 1.00 31.20 C ATOM 0 H LEU A 56 -1.737 -1.683 2.184 1.00 31.41 H new ATOM 0 HA LEU A 56 -1.143 -3.816 0.479 1.00 23.02 H new ATOM 0 HB2 LEU A 56 0.544 -1.910 2.128 1.00 32.12 H new ATOM 0 HB3 LEU A 56 1.264 -3.094 1.055 1.00 32.12 H new ATOM 0 HG LEU A 56 -0.698 -0.965 0.158 1.00 74.53 H new ATOM 0 HD11 LEU A 56 1.271 0.182 -0.780 1.00 52.23 H new ATOM 0 HD12 LEU A 56 1.366 0.056 0.992 1.00 52.23 H new ATOM 0 HD13 LEU A 56 2.332 -1.034 -0.031 1.00 52.23 H new ATOM 0 HD21 LEU A 56 0.122 -1.555 -2.095 1.00 31.20 H new ATOM 0 HD22 LEU A 56 1.146 -2.826 -1.384 1.00 31.20 H new ATOM 0 HD23 LEU A 56 -0.627 -2.950 -1.284 1.00 31.20 H new ATOM 889 N ARG A 57 -0.245 -4.274 3.626 1.00 73.04 N ATOM 890 CA ARG A 57 0.131 -5.277 4.620 1.00 23.41 C ATOM 891 C ARG A 57 -0.853 -6.440 4.632 1.00 44.43 C ATOM 892 O ARG A 57 -0.455 -7.601 4.534 1.00 64.00 O ATOM 893 CB ARG A 57 0.191 -4.643 6.012 1.00 32.23 C ATOM 894 CG ARG A 57 1.323 -3.644 6.181 1.00 55.40 C ATOM 895 CD ARG A 57 1.196 -2.877 7.489 1.00 53.45 C ATOM 896 NE ARG A 57 1.190 -3.760 8.656 1.00 52.44 N ATOM 897 CZ ARG A 57 0.901 -3.367 9.899 1.00 22.41 C ATOM 898 NH1 ARG A 57 0.587 -2.099 10.156 1.00 64.42 N ATOM 899 NH2 ARG A 57 0.925 -4.247 10.890 1.00 55.15 N ATOM 0 H ARG A 57 -0.362 -3.335 4.006 1.00 73.04 H new ATOM 0 HA ARG A 57 1.115 -5.661 4.350 1.00 23.41 H new ATOM 0 HB2 ARG A 57 -0.756 -4.143 6.215 1.00 32.23 H new ATOM 0 HB3 ARG A 57 0.301 -5.432 6.756 1.00 32.23 H new ATOM 0 HG2 ARG A 57 2.279 -4.167 6.156 1.00 55.40 H new ATOM 0 HG3 ARG A 57 1.320 -2.944 5.345 1.00 55.40 H new ATOM 0 HD2 ARG A 57 2.023 -2.172 7.575 1.00 53.45 H new ATOM 0 HD3 ARG A 57 0.277 -2.291 7.476 1.00 53.45 H new ATOM 0 HE ARG A 57 1.422 -4.742 8.510 1.00 52.44 H new ATOM 0 HH11 ARG A 57 0.565 -1.416 9.399 1.00 64.42 H new ATOM 0 HH12 ARG A 57 0.368 -1.811 11.110 1.00 64.42 H new ATOM 0 HH21 ARG A 57 1.164 -5.221 10.702 1.00 55.15 H new ATOM 0 HH22 ARG A 57 0.705 -3.950 11.841 1.00 55.15 H new ATOM 913 N ALA A 58 -2.136 -6.115 4.744 1.00 0.44 N ATOM 914 CA ALA A 58 -3.181 -7.125 4.818 1.00 44.55 C ATOM 915 C ALA A 58 -3.256 -7.941 3.537 1.00 44.44 C ATOM 916 O ALA A 58 -3.361 -9.165 3.580 1.00 2.22 O ATOM 917 CB ALA A 58 -4.525 -6.478 5.113 1.00 32.51 C ATOM 0 H ALA A 58 -2.477 -5.155 4.786 1.00 0.44 H new ATOM 0 HA ALA A 58 -2.930 -7.804 5.633 1.00 44.55 H new ATOM 0 HB1 ALA A 58 -5.296 -7.247 5.165 1.00 32.51 H new ATOM 0 HB2 ALA A 58 -4.474 -5.951 6.066 1.00 32.51 H new ATOM 0 HB3 ALA A 58 -4.771 -5.772 4.320 1.00 32.51 H new ATOM 923 N TYR A 59 -3.188 -7.260 2.398 1.00 15.52 N ATOM 924 CA TYR A 59 -3.297 -7.928 1.109 1.00 43.32 C ATOM 925 C TYR A 59 -2.115 -8.862 0.868 1.00 42.43 C ATOM 926 O TYR A 59 -2.290 -9.985 0.396 1.00 0.45 O ATOM 927 CB TYR A 59 -3.398 -6.907 -0.028 1.00 72.51 C ATOM 928 CG TYR A 59 -3.556 -7.547 -1.391 1.00 75.52 C ATOM 929 CD1 TYR A 59 -4.767 -8.104 -1.777 1.00 3.42 C ATOM 930 CD2 TYR A 59 -2.490 -7.609 -2.280 1.00 64.52 C ATOM 931 CE1 TYR A 59 -4.912 -8.704 -3.011 1.00 34.04 C ATOM 932 CE2 TYR A 59 -2.627 -8.209 -3.515 1.00 43.20 C ATOM 933 CZ TYR A 59 -3.840 -8.754 -3.877 1.00 42.44 C ATOM 934 OH TYR A 59 -3.981 -9.361 -5.106 1.00 53.51 O ATOM 0 H TYR A 59 -3.058 -6.250 2.342 1.00 15.52 H new ATOM 0 HA TYR A 59 -4.209 -8.525 1.126 1.00 43.32 H new ATOM 0 HB2 TYR A 59 -4.247 -6.249 0.158 1.00 72.51 H new ATOM 0 HB3 TYR A 59 -2.504 -6.283 -0.028 1.00 72.51 H new ATOM 0 HD1 TYR A 59 -5.609 -8.067 -1.101 1.00 3.42 H new ATOM 0 HD2 TYR A 59 -1.539 -7.181 -2.000 1.00 64.52 H new ATOM 0 HE1 TYR A 59 -5.861 -9.133 -3.297 1.00 34.04 H new ATOM 0 HE2 TYR A 59 -1.788 -8.251 -4.194 1.00 43.20 H new ATOM 0 HH TYR A 59 -3.133 -9.310 -5.595 1.00 53.51 H new ATOM 944 N GLN A 60 -0.914 -8.402 1.195 1.00 2.34 N ATOM 945 CA GLN A 60 0.291 -9.193 0.974 1.00 25.41 C ATOM 946 C GLN A 60 0.320 -10.403 1.902 1.00 73.41 C ATOM 947 O GLN A 60 0.732 -11.495 1.504 1.00 73.41 O ATOM 948 CB GLN A 60 1.544 -8.325 1.167 1.00 63.02 C ATOM 949 CG GLN A 60 2.857 -9.031 0.835 1.00 42.40 C ATOM 950 CD GLN A 60 3.360 -9.934 1.952 1.00 40.12 C ATOM 951 OE1 GLN A 60 3.127 -9.674 3.134 1.00 75.02 O ATOM 952 NE2 GLN A 60 4.043 -11.006 1.585 1.00 35.13 N ATOM 0 H GLN A 60 -0.748 -7.487 1.614 1.00 2.34 H new ATOM 0 HA GLN A 60 0.281 -9.557 -0.053 1.00 25.41 H new ATOM 0 HB2 GLN A 60 1.455 -7.436 0.542 1.00 63.02 H new ATOM 0 HB3 GLN A 60 1.580 -7.985 2.202 1.00 63.02 H new ATOM 0 HG2 GLN A 60 2.722 -9.625 -0.069 1.00 42.40 H new ATOM 0 HG3 GLN A 60 3.617 -8.282 0.614 1.00 42.40 H new ATOM 0 HE21 GLN A 60 4.215 -11.187 0.596 1.00 35.13 H new ATOM 0 HE22 GLN A 60 4.397 -11.651 2.291 1.00 35.13 H new ATOM 961 N ASP A 61 -0.138 -10.216 3.129 1.00 43.50 N ATOM 962 CA ASP A 61 -0.075 -11.274 4.129 1.00 65.11 C ATOM 963 C ASP A 61 -1.016 -12.421 3.768 1.00 43.13 C ATOM 964 O ASP A 61 -0.750 -13.580 4.091 1.00 1.03 O ATOM 965 CB ASP A 61 -0.401 -10.714 5.515 1.00 23.20 C ATOM 966 CG ASP A 61 -0.061 -11.684 6.628 1.00 64.42 C ATOM 967 OD1 ASP A 61 1.107 -12.130 6.699 1.00 44.12 O ATOM 968 OD2 ASP A 61 -0.947 -11.987 7.452 1.00 3.02 O ATOM 0 H ASP A 61 -0.556 -9.346 3.458 1.00 43.50 H new ATOM 0 HA ASP A 61 0.940 -11.671 4.149 1.00 65.11 H new ATOM 0 HB2 ASP A 61 0.149 -9.785 5.666 1.00 23.20 H new ATOM 0 HB3 ASP A 61 -1.462 -10.468 5.563 1.00 23.20 H new ATOM 973 N GLN A 62 -2.101 -12.103 3.066 1.00 4.31 N ATOM 974 CA GLN A 62 -3.055 -13.122 2.641 1.00 31.42 C ATOM 975 C GLN A 62 -2.684 -13.690 1.269 1.00 14.44 C ATOM 976 O GLN A 62 -3.373 -14.568 0.744 1.00 62.22 O ATOM 977 CB GLN A 62 -4.486 -12.575 2.618 1.00 73.44 C ATOM 978 CG GLN A 62 -4.693 -11.409 1.664 1.00 61.42 C ATOM 979 CD GLN A 62 -6.145 -10.985 1.562 1.00 1.51 C ATOM 980 OE1 GLN A 62 -6.924 -11.154 2.500 1.00 44.13 O ATOM 981 NE2 GLN A 62 -6.515 -10.420 0.423 1.00 2.34 N ATOM 0 H GLN A 62 -2.340 -11.153 2.781 1.00 4.31 H new ATOM 0 HA GLN A 62 -3.010 -13.929 3.372 1.00 31.42 H new ATOM 0 HB2 GLN A 62 -5.166 -13.381 2.342 1.00 73.44 H new ATOM 0 HB3 GLN A 62 -4.758 -12.259 3.625 1.00 73.44 H new ATOM 0 HG2 GLN A 62 -4.094 -10.562 1.998 1.00 61.42 H new ATOM 0 HG3 GLN A 62 -4.330 -11.686 0.674 1.00 61.42 H new ATOM 0 HE21 GLN A 62 -5.838 -10.299 -0.330 1.00 2.34 H new ATOM 0 HE22 GLN A 62 -7.477 -10.106 0.298 1.00 2.34 H new