USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=10 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= -0.108 K(o=-0.11,f=-2.2!) USER MOD Single : A 29 MET CE :methyl -177:sc= -1.19 (180deg=-1.25) USER MOD Single : A 30 LYS NZ :NH3+ 168:sc=-0.00452 (180deg=-0.182) USER MOD Single : A 35 LYS NZ :NH3+ -133:sc= -2.18 (180deg=-3.98!) USER MOD Single : A 36 GLN : amide:sc= -1.54 K(o=-1.5,f=-3.1!) USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= -1.87 (180deg=-2.47!) USER MOD Single : A 42 SER OG : rot -32:sc= 0.981 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -87:sc= 0.551 USER MOD Single : A 49 LYS NZ :NH3+ -114:sc= 2.14 (180deg=-0.241) 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= -0.988 K(o=-0.99,f=-0.028) USER MOD Single : A 62 GLN : amide:sc= -1.05 K(o=-1,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 8.584 -4.120 -1.629 1.00 4.41 N ATOM 314 CA LEU A 22 7.822 -2.945 -2.077 1.00 12.35 C ATOM 315 C LEU A 22 8.743 -1.785 -2.487 1.00 15.55 C ATOM 316 O LEU A 22 9.841 -1.634 -1.946 1.00 55.15 O ATOM 317 CB LEU A 22 6.878 -2.468 -0.964 1.00 14.11 C ATOM 318 CG LEU A 22 5.829 -3.490 -0.510 1.00 72.42 C ATOM 319 CD1 LEU A 22 4.995 -2.931 0.637 1.00 5.41 C ATOM 320 CD2 LEU A 22 4.932 -3.909 -1.674 1.00 64.41 C ATOM 0 HA LEU A 22 7.246 -3.250 -2.951 1.00 12.35 H new ATOM 0 HB2 LEU A 22 7.478 -2.180 -0.101 1.00 14.11 H new ATOM 0 HB3 LEU A 22 6.362 -1.571 -1.307 1.00 14.11 H new ATOM 0 HG LEU A 22 6.354 -4.376 -0.154 1.00 72.42 H new ATOM 0 HD11 LEU A 22 4.257 -3.671 0.944 1.00 5.41 H new ATOM 0 HD12 LEU A 22 5.646 -2.696 1.479 1.00 5.41 H new ATOM 0 HD13 LEU A 22 4.485 -2.025 0.309 1.00 5.41 H new ATOM 0 HD21 LEU A 22 4.197 -4.634 -1.324 1.00 64.41 H new ATOM 0 HD22 LEU A 22 4.418 -3.034 -2.070 1.00 64.41 H new ATOM 0 HD23 LEU A 22 5.540 -4.359 -2.459 1.00 64.41 H new ATOM 332 N PRO A 23 8.307 -0.953 -3.455 1.00 62.44 N ATOM 333 CA PRO A 23 9.030 0.274 -3.833 1.00 13.45 C ATOM 334 C PRO A 23 9.059 1.296 -2.684 1.00 24.42 C ATOM 335 O PRO A 23 8.016 1.680 -2.159 1.00 71.53 O ATOM 336 CB PRO A 23 8.223 0.824 -5.028 1.00 41.35 C ATOM 337 CG PRO A 23 7.370 -0.313 -5.487 1.00 52.25 C ATOM 338 CD PRO A 23 7.089 -1.138 -4.263 1.00 53.44 C ATOM 0 HA PRO A 23 10.075 0.076 -4.074 1.00 13.45 H new ATOM 0 HB2 PRO A 23 7.614 1.678 -4.731 1.00 41.35 H new ATOM 0 HB3 PRO A 23 8.884 1.166 -5.824 1.00 41.35 H new ATOM 0 HG2 PRO A 23 6.445 0.049 -5.935 1.00 52.25 H new ATOM 0 HG3 PRO A 23 7.882 -0.903 -6.247 1.00 52.25 H new ATOM 0 HD2 PRO A 23 6.199 -0.791 -3.738 1.00 53.44 H new ATOM 0 HD3 PRO A 23 6.924 -2.186 -4.511 1.00 53.44 H new ATOM 346 N ALA A 24 10.252 1.746 -2.306 1.00 52.03 N ATOM 347 CA ALA A 24 10.412 2.664 -1.168 1.00 44.23 C ATOM 348 C ALA A 24 9.580 3.954 -1.315 1.00 21.30 C ATOM 349 O ALA A 24 9.240 4.598 -0.322 1.00 72.31 O ATOM 350 CB ALA A 24 11.882 3.010 -0.977 1.00 51.43 C ATOM 0 H ALA A 24 11.126 1.493 -2.767 1.00 52.03 H new ATOM 0 HA ALA A 24 10.036 2.143 -0.287 1.00 44.23 H new ATOM 0 HB1 ALA A 24 11.989 3.690 -0.132 1.00 51.43 H new ATOM 0 HB2 ALA A 24 12.448 2.099 -0.783 1.00 51.43 H new ATOM 0 HB3 ALA A 24 12.263 3.489 -1.879 1.00 51.43 H new ATOM 356 N ASN A 25 9.249 4.320 -2.552 1.00 70.11 N ATOM 357 CA ASN A 25 8.512 5.563 -2.833 1.00 72.11 C ATOM 358 C ASN A 25 6.985 5.425 -2.642 1.00 24.33 C ATOM 359 O ASN A 25 6.225 6.255 -3.143 1.00 41.25 O ATOM 360 CB ASN A 25 8.818 6.035 -4.262 1.00 11.11 C ATOM 361 CG ASN A 25 10.254 6.499 -4.431 1.00 72.24 C ATOM 362 OD1 ASN A 25 11.167 6.018 -3.765 1.00 53.23 O ATOM 363 ND2 ASN A 25 10.469 7.438 -5.328 1.00 52.41 N ATOM 0 H ASN A 25 9.478 3.775 -3.383 1.00 70.11 H new ATOM 0 HA ASN A 25 8.852 6.301 -2.107 1.00 72.11 H new ATOM 0 HB2 ASN A 25 8.619 5.221 -4.959 1.00 11.11 H new ATOM 0 HB3 ASN A 25 8.144 6.851 -4.523 1.00 11.11 H new ATOM 0 HD21 ASN A 25 11.415 7.786 -5.486 1.00 52.41 H new ATOM 0 HD22 ASN A 25 9.690 7.818 -5.866 1.00 52.41 H new ATOM 370 N LEU A 26 6.531 4.404 -1.899 1.00 21.32 N ATOM 371 CA LEU A 26 5.090 4.239 -1.610 1.00 41.13 C ATOM 372 C LEU A 26 4.463 5.538 -1.074 1.00 74.24 C ATOM 373 O LEU A 26 3.403 5.966 -1.533 1.00 34.35 O ATOM 374 CB LEU A 26 4.854 3.113 -0.591 1.00 61.41 C ATOM 375 CG LEU A 26 5.204 1.694 -1.070 1.00 52.51 C ATOM 376 CD1 LEU A 26 4.911 0.671 0.021 1.00 43.35 C ATOM 377 CD2 LEU A 26 4.454 1.347 -2.357 1.00 73.33 C ATOM 0 H LEU A 26 7.129 3.686 -1.490 1.00 21.32 H new ATOM 0 HA LEU A 26 4.611 3.981 -2.555 1.00 41.13 H new ATOM 0 HB2 LEU A 26 5.439 3.329 0.303 1.00 61.41 H new ATOM 0 HB3 LEU A 26 3.805 3.129 -0.297 1.00 61.41 H new ATOM 0 HG LEU A 26 6.272 1.665 -1.288 1.00 52.51 H new ATOM 0 HD11 LEU A 26 5.165 -0.326 -0.338 1.00 43.35 H new ATOM 0 HD12 LEU A 26 5.506 0.901 0.905 1.00 43.35 H new ATOM 0 HD13 LEU A 26 3.852 0.705 0.277 1.00 43.35 H new ATOM 0 HD21 LEU A 26 4.720 0.338 -2.673 1.00 73.33 H new ATOM 0 HD22 LEU A 26 3.380 1.399 -2.178 1.00 73.33 H new ATOM 0 HD23 LEU A 26 4.726 2.056 -3.139 1.00 73.33 H new ATOM 389 N ASP A 27 5.127 6.156 -0.100 1.00 61.44 N ATOM 390 CA ASP A 27 4.655 7.414 0.490 1.00 14.34 C ATOM 391 C ASP A 27 4.815 8.605 -0.472 1.00 23.02 C ATOM 392 O ASP A 27 4.045 9.567 -0.417 1.00 41.12 O ATOM 393 CB ASP A 27 5.391 7.678 1.811 1.00 61.42 C ATOM 394 CG ASP A 27 6.885 7.432 1.702 1.00 4.53 C ATOM 395 OD1 ASP A 27 7.607 8.331 1.229 1.00 31.30 O ATOM 396 OD2 ASP A 27 7.334 6.322 2.066 1.00 62.30 O ATOM 0 H ASP A 27 5.997 5.807 0.301 1.00 61.44 H new ATOM 0 HA ASP A 27 3.588 7.310 0.686 1.00 14.34 H new ATOM 0 HB2 ASP A 27 5.217 8.709 2.121 1.00 61.42 H new ATOM 0 HB3 ASP A 27 4.976 7.037 2.589 1.00 61.42 H new ATOM 401 N ASP A 28 5.806 8.532 -1.358 1.00 21.35 N ATOM 402 CA ASP A 28 6.064 9.605 -2.325 1.00 42.33 C ATOM 403 C ASP A 28 5.060 9.571 -3.498 1.00 63.11 C ATOM 404 O ASP A 28 4.816 10.591 -4.146 1.00 35.12 O ATOM 405 CB ASP A 28 7.505 9.506 -2.848 1.00 30.33 C ATOM 406 CG ASP A 28 7.880 10.678 -3.740 1.00 34.34 C ATOM 407 OD1 ASP A 28 7.989 11.810 -3.220 1.00 52.02 O ATOM 408 OD2 ASP A 28 8.062 10.483 -4.959 1.00 60.42 O ATOM 0 H ASP A 28 6.446 7.741 -1.429 1.00 21.35 H new ATOM 0 HA ASP A 28 5.933 10.557 -1.811 1.00 42.33 H new ATOM 0 HB2 ASP A 28 8.193 9.461 -2.004 1.00 30.33 H new ATOM 0 HB3 ASP A 28 7.623 8.577 -3.405 1.00 30.33 H new ATOM 413 N MET A 29 4.480 8.401 -3.762 1.00 42.21 N ATOM 414 CA MET A 29 3.485 8.259 -4.833 1.00 13.42 C ATOM 415 C MET A 29 2.098 8.768 -4.401 1.00 41.55 C ATOM 416 O MET A 29 1.916 9.264 -3.286 1.00 70.43 O ATOM 417 CB MET A 29 3.389 6.795 -5.295 1.00 42.34 C ATOM 418 CG MET A 29 4.652 6.277 -5.969 1.00 11.50 C ATOM 419 SD MET A 29 4.415 4.663 -6.743 1.00 3.14 S ATOM 420 CE MET A 29 3.920 3.671 -5.333 1.00 3.43 C ATOM 0 H MET A 29 4.678 7.539 -3.254 1.00 42.21 H new ATOM 0 HA MET A 29 3.821 8.875 -5.667 1.00 13.42 H new ATOM 0 HB2 MET A 29 3.165 6.166 -4.433 1.00 42.34 H new ATOM 0 HB3 MET A 29 2.553 6.697 -5.987 1.00 42.34 H new ATOM 0 HG2 MET A 29 4.976 6.993 -6.724 1.00 11.50 H new ATOM 0 HG3 MET A 29 5.451 6.208 -5.231 1.00 11.50 H new ATOM 0 HE1 MET A 29 3.790 2.635 -5.645 1.00 3.43 H new ATOM 0 HE2 MET A 29 4.689 3.724 -4.563 1.00 3.43 H new ATOM 0 HE3 MET A 29 2.980 4.050 -4.933 1.00 3.43 H new ATOM 430 N LYS A 30 1.124 8.645 -5.298 1.00 33.32 N ATOM 431 CA LYS A 30 -0.234 9.141 -5.048 1.00 21.25 C ATOM 432 C LYS A 30 -1.108 8.098 -4.330 1.00 34.24 C ATOM 433 O LYS A 30 -0.776 6.913 -4.279 1.00 71.14 O ATOM 434 CB LYS A 30 -0.892 9.543 -6.373 1.00 4.41 C ATOM 435 CG LYS A 30 -0.120 10.614 -7.142 1.00 13.14 C ATOM 436 CD LYS A 30 -0.815 10.992 -8.448 1.00 34.22 C ATOM 437 CE LYS A 30 -2.191 11.600 -8.204 1.00 54.25 C ATOM 438 NZ LYS A 30 -2.114 12.848 -7.398 1.00 2.34 N ATOM 0 H LYS A 30 1.247 8.205 -6.210 1.00 33.32 H new ATOM 0 HA LYS A 30 -0.151 10.009 -4.394 1.00 21.25 H new ATOM 0 HB2 LYS A 30 -0.992 8.658 -7.002 1.00 4.41 H new ATOM 0 HB3 LYS A 30 -1.899 9.908 -6.172 1.00 4.41 H new ATOM 0 HG2 LYS A 30 -0.012 11.501 -6.518 1.00 13.14 H new ATOM 0 HG3 LYS A 30 0.885 10.252 -7.358 1.00 13.14 H new ATOM 0 HD2 LYS A 30 -0.196 11.702 -8.996 1.00 34.22 H new ATOM 0 HD3 LYS A 30 -0.915 10.106 -9.075 1.00 34.22 H new ATOM 0 HE2 LYS A 30 -2.667 11.815 -9.161 1.00 54.25 H new ATOM 0 HE3 LYS A 30 -2.822 10.875 -7.690 1.00 54.25 H new ATOM 0 HZ1 LYS A 30 -3.032 13.336 -7.425 1.00 2.34 H new ATOM 0 HZ2 LYS A 30 -1.877 12.611 -6.413 1.00 2.34 H new ATOM 0 HZ3 LYS A 30 -1.379 13.470 -7.791 1.00 2.34 H new ATOM 452 N VAL A 31 -2.243 8.550 -3.791 1.00 12.22 N ATOM 453 CA VAL A 31 -3.175 7.662 -3.085 1.00 71.23 C ATOM 454 C VAL A 31 -3.731 6.577 -4.025 1.00 62.32 C ATOM 455 O VAL A 31 -3.827 5.403 -3.655 1.00 54.10 O ATOM 456 CB VAL A 31 -4.357 8.459 -2.471 1.00 2.12 C ATOM 457 CG1 VAL A 31 -5.269 7.549 -1.647 1.00 3.52 C ATOM 458 CG2 VAL A 31 -3.843 9.622 -1.622 1.00 12.03 C ATOM 0 H VAL A 31 -2.540 9.525 -3.829 1.00 12.22 H new ATOM 0 HA VAL A 31 -2.612 7.185 -2.282 1.00 71.23 H new ATOM 0 HB VAL A 31 -4.946 8.868 -3.292 1.00 2.12 H new ATOM 0 HG11 VAL A 31 -6.087 8.136 -1.230 1.00 3.52 H new ATOM 0 HG12 VAL A 31 -5.674 6.764 -2.286 1.00 3.52 H new ATOM 0 HG13 VAL A 31 -4.697 7.097 -0.837 1.00 3.52 H new ATOM 0 HG21 VAL A 31 -4.688 10.167 -1.201 1.00 12.03 H new ATOM 0 HG22 VAL A 31 -3.222 9.236 -0.814 1.00 12.03 H new ATOM 0 HG23 VAL A 31 -3.252 10.294 -2.245 1.00 12.03 H new ATOM 468 N ALA A 32 -4.083 6.981 -5.246 1.00 64.31 N ATOM 469 CA ALA A 32 -4.609 6.056 -6.259 1.00 2.22 C ATOM 470 C ALA A 32 -3.662 4.869 -6.510 1.00 51.33 C ATOM 471 O ALA A 32 -4.108 3.735 -6.694 1.00 10.35 O ATOM 472 CB ALA A 32 -4.871 6.805 -7.560 1.00 73.00 C ATOM 0 H ALA A 32 -4.014 7.948 -5.562 1.00 64.31 H new ATOM 0 HA ALA A 32 -5.545 5.648 -5.877 1.00 2.22 H new ATOM 0 HB1 ALA A 32 -5.261 6.113 -8.306 1.00 73.00 H new ATOM 0 HB2 ALA A 32 -5.599 7.597 -7.384 1.00 73.00 H new ATOM 0 HB3 ALA A 32 -3.940 7.242 -7.922 1.00 73.00 H new ATOM 478 N GLU A 33 -2.356 5.140 -6.517 1.00 72.03 N ATOM 479 CA GLU A 33 -1.344 4.091 -6.701 1.00 12.20 C ATOM 480 C GLU A 33 -1.432 3.035 -5.591 1.00 62.01 C ATOM 481 O GLU A 33 -1.454 1.836 -5.860 1.00 41.40 O ATOM 482 CB GLU A 33 0.063 4.706 -6.729 1.00 21.14 C ATOM 483 CG GLU A 33 0.321 5.599 -7.939 1.00 42.45 C ATOM 484 CD GLU A 33 0.236 4.836 -9.252 1.00 61.23 C ATOM 485 OE1 GLU A 33 1.243 4.211 -9.649 1.00 52.34 O ATOM 486 OE2 GLU A 33 -0.841 4.839 -9.885 1.00 64.30 O ATOM 0 H GLU A 33 -1.971 6.077 -6.398 1.00 72.03 H new ATOM 0 HA GLU A 33 -1.539 3.601 -7.655 1.00 12.20 H new ATOM 0 HB2 GLU A 33 0.213 5.289 -5.820 1.00 21.14 H new ATOM 0 HB3 GLU A 33 0.800 3.903 -6.718 1.00 21.14 H new ATOM 0 HG2 GLU A 33 -0.404 6.413 -7.947 1.00 42.45 H new ATOM 0 HG3 GLU A 33 1.308 6.052 -7.849 1.00 42.45 H new ATOM 493 N LEU A 34 -1.491 3.498 -4.346 1.00 73.52 N ATOM 494 CA LEU A 34 -1.615 2.606 -3.187 1.00 44.45 C ATOM 495 C LEU A 34 -2.883 1.747 -3.282 1.00 14.32 C ATOM 496 O LEU A 34 -2.847 0.533 -3.080 1.00 55.14 O ATOM 497 CB LEU A 34 -1.642 3.434 -1.899 1.00 34.54 C ATOM 498 CG LEU A 34 -0.429 4.353 -1.696 1.00 50.31 C ATOM 499 CD1 LEU A 34 -0.637 5.247 -0.483 1.00 30.41 C ATOM 500 CD2 LEU A 34 0.855 3.537 -1.551 1.00 32.31 C ATOM 0 H LEU A 34 -1.455 4.489 -4.108 1.00 73.52 H new ATOM 0 HA LEU A 34 -0.754 1.938 -3.175 1.00 44.45 H new ATOM 0 HB2 LEU A 34 -2.546 4.043 -1.895 1.00 34.54 H new ATOM 0 HB3 LEU A 34 -1.711 2.755 -1.049 1.00 34.54 H new ATOM 0 HG LEU A 34 -0.328 4.985 -2.578 1.00 50.31 H new ATOM 0 HD11 LEU A 34 0.232 5.892 -0.353 1.00 30.41 H new ATOM 0 HD12 LEU A 34 -1.526 5.861 -0.631 1.00 30.41 H new ATOM 0 HD13 LEU A 34 -0.767 4.630 0.406 1.00 30.41 H new ATOM 0 HD21 LEU A 34 1.700 4.211 -1.408 1.00 32.31 H new ATOM 0 HD22 LEU A 34 0.770 2.874 -0.690 1.00 32.31 H new ATOM 0 HD23 LEU A 34 1.012 2.943 -2.451 1.00 32.31 H new ATOM 512 N LYS A 35 -4.002 2.393 -3.601 1.00 44.53 N ATOM 513 CA LYS A 35 -5.282 1.697 -3.776 1.00 34.32 C ATOM 514 C LYS A 35 -5.184 0.613 -4.867 1.00 50.12 C ATOM 515 O LYS A 35 -5.757 -0.471 -4.742 1.00 34.40 O ATOM 516 CB LYS A 35 -6.381 2.716 -4.118 1.00 10.21 C ATOM 517 CG LYS A 35 -6.548 3.809 -3.061 1.00 65.13 C ATOM 518 CD LYS A 35 -7.520 4.915 -3.491 1.00 14.42 C ATOM 519 CE LYS A 35 -8.986 4.497 -3.387 1.00 11.43 C ATOM 520 NZ LYS A 35 -9.362 3.457 -4.384 1.00 15.43 N ATOM 0 H LYS A 35 -4.052 3.402 -3.745 1.00 44.53 H new ATOM 0 HA LYS A 35 -5.537 1.197 -2.841 1.00 34.32 H new ATOM 0 HB2 LYS A 35 -6.150 3.181 -5.077 1.00 10.21 H new ATOM 0 HB3 LYS A 35 -7.328 2.190 -4.239 1.00 10.21 H new ATOM 0 HG2 LYS A 35 -6.905 3.359 -2.134 1.00 65.13 H new ATOM 0 HG3 LYS A 35 -5.575 4.251 -2.847 1.00 65.13 H new ATOM 0 HD2 LYS A 35 -7.355 5.797 -2.872 1.00 14.42 H new ATOM 0 HD3 LYS A 35 -7.302 5.202 -4.520 1.00 14.42 H new ATOM 0 HE2 LYS A 35 -9.181 4.119 -2.383 1.00 11.43 H new ATOM 0 HE3 LYS A 35 -9.620 5.373 -3.526 1.00 11.43 H new ATOM 0 HZ1 LYS A 35 -10.254 3.726 -4.846 1.00 15.43 H new ATOM 0 HZ2 LYS A 35 -8.612 3.375 -5.100 1.00 15.43 H new ATOM 0 HZ3 LYS A 35 -9.483 2.543 -3.903 1.00 15.43 H new ATOM 534 N GLN A 36 -4.436 0.909 -5.932 1.00 23.13 N ATOM 535 CA GLN A 36 -4.207 -0.057 -7.013 1.00 50.20 C ATOM 536 C GLN A 36 -3.321 -1.218 -6.512 1.00 44.44 C ATOM 537 O GLN A 36 -3.590 -2.388 -6.793 1.00 45.11 O ATOM 538 CB GLN A 36 -3.563 0.659 -8.220 1.00 1.11 C ATOM 539 CG GLN A 36 -3.701 -0.076 -9.558 1.00 42.21 C ATOM 540 CD GLN A 36 -2.769 -1.268 -9.705 1.00 40.25 C ATOM 541 OE1 GLN A 36 -1.670 -1.290 -9.165 1.00 3.25 O ATOM 542 NE2 GLN A 36 -3.196 -2.262 -10.454 1.00 73.24 N ATOM 0 H GLN A 36 -3.978 1.810 -6.071 1.00 23.13 H new ATOM 0 HA GLN A 36 -5.160 -0.479 -7.332 1.00 50.20 H new ATOM 0 HB2 GLN A 36 -4.011 1.648 -8.318 1.00 1.11 H new ATOM 0 HB3 GLN A 36 -2.503 0.808 -8.012 1.00 1.11 H new ATOM 0 HG2 GLN A 36 -4.730 -0.416 -9.670 1.00 42.21 H new ATOM 0 HG3 GLN A 36 -3.507 0.626 -10.369 1.00 42.21 H new ATOM 0 HE21 GLN A 36 -4.117 -2.213 -10.890 1.00 73.24 H new ATOM 0 HE22 GLN A 36 -2.606 -3.082 -10.599 1.00 73.24 H new ATOM 551 N GLU A 37 -2.279 -0.880 -5.751 1.00 13.44 N ATOM 552 CA GLU A 37 -1.390 -1.878 -5.130 1.00 23.14 C ATOM 553 C GLU A 37 -2.160 -2.837 -4.204 1.00 1.34 C ATOM 554 O GLU A 37 -1.763 -3.992 -4.014 1.00 3.21 O ATOM 555 CB GLU A 37 -0.291 -1.171 -4.321 1.00 41.05 C ATOM 556 CG GLU A 37 0.765 -0.470 -5.168 1.00 5.41 C ATOM 557 CD GLU A 37 1.636 -1.444 -5.947 1.00 31.20 C ATOM 558 OE1 GLU A 37 2.500 -2.102 -5.327 1.00 64.14 O ATOM 559 OE2 GLU A 37 1.464 -1.556 -7.178 1.00 1.14 O ATOM 0 H GLU A 37 -2.024 0.086 -5.545 1.00 13.44 H new ATOM 0 HA GLU A 37 -0.947 -2.464 -5.935 1.00 23.14 H new ATOM 0 HB2 GLU A 37 -0.757 -0.437 -3.663 1.00 41.05 H new ATOM 0 HB3 GLU A 37 0.202 -1.904 -3.683 1.00 41.05 H new ATOM 0 HG2 GLU A 37 0.274 0.209 -5.865 1.00 5.41 H new ATOM 0 HG3 GLU A 37 1.397 0.139 -4.522 1.00 5.41 H new ATOM 566 N LEU A 38 -3.240 -2.339 -3.614 1.00 22.21 N ATOM 567 CA LEU A 38 -4.062 -3.126 -2.690 1.00 1.12 C ATOM 568 C LEU A 38 -4.919 -4.175 -3.425 1.00 72.11 C ATOM 569 O LEU A 38 -4.845 -5.369 -3.119 1.00 10.32 O ATOM 570 CB LEU A 38 -4.957 -2.189 -1.868 1.00 74.33 C ATOM 571 CG LEU A 38 -4.213 -1.236 -0.910 1.00 32.22 C ATOM 572 CD1 LEU A 38 -5.151 -0.157 -0.377 1.00 60.34 C ATOM 573 CD2 LEU A 38 -3.579 -2.011 0.246 1.00 32.41 C ATOM 0 H LEU A 38 -3.573 -1.386 -3.758 1.00 22.21 H new ATOM 0 HA LEU A 38 -3.389 -3.669 -2.026 1.00 1.12 H new ATOM 0 HB2 LEU A 38 -5.556 -1.591 -2.555 1.00 74.33 H new ATOM 0 HB3 LEU A 38 -5.650 -2.795 -1.285 1.00 74.33 H new ATOM 0 HG LEU A 38 -3.417 -0.749 -1.474 1.00 32.22 H new ATOM 0 HD11 LEU A 38 -4.602 0.502 0.296 1.00 60.34 H new ATOM 0 HD12 LEU A 38 -5.548 0.424 -1.210 1.00 60.34 H new ATOM 0 HD13 LEU A 38 -5.974 -0.625 0.164 1.00 60.34 H new ATOM 0 HD21 LEU A 38 -3.060 -1.317 0.908 1.00 32.41 H new ATOM 0 HD22 LEU A 38 -4.357 -2.532 0.804 1.00 32.41 H new ATOM 0 HD23 LEU A 38 -2.868 -2.736 -0.149 1.00 32.41 H new ATOM 585 N LYS A 39 -5.717 -3.730 -4.402 1.00 40.23 N ATOM 586 CA LYS A 39 -6.638 -4.628 -5.126 1.00 22.14 C ATOM 587 C LYS A 39 -5.906 -5.812 -5.787 1.00 41.21 C ATOM 588 O LYS A 39 -6.472 -6.899 -5.922 1.00 0.43 O ATOM 589 CB LYS A 39 -7.445 -3.850 -6.182 1.00 13.45 C ATOM 590 CG LYS A 39 -6.587 -3.146 -7.227 1.00 12.54 C ATOM 591 CD LYS A 39 -7.417 -2.490 -8.338 1.00 52.32 C ATOM 592 CE LYS A 39 -8.390 -1.432 -7.812 1.00 13.13 C ATOM 593 NZ LYS A 39 -9.652 -2.024 -7.285 1.00 23.04 N ATOM 0 H LYS A 39 -5.747 -2.759 -4.712 1.00 40.23 H new ATOM 0 HA LYS A 39 -7.322 -5.039 -4.383 1.00 22.14 H new ATOM 0 HB2 LYS A 39 -8.121 -4.539 -6.687 1.00 13.45 H new ATOM 0 HB3 LYS A 39 -8.064 -3.109 -5.677 1.00 13.45 H new ATOM 0 HG2 LYS A 39 -5.979 -2.385 -6.738 1.00 12.54 H new ATOM 0 HG3 LYS A 39 -5.900 -3.866 -7.671 1.00 12.54 H new ATOM 0 HD2 LYS A 39 -6.745 -2.030 -9.062 1.00 52.32 H new ATOM 0 HD3 LYS A 39 -7.978 -3.260 -8.868 1.00 52.32 H new ATOM 0 HE2 LYS A 39 -7.905 -0.858 -7.022 1.00 13.13 H new ATOM 0 HE3 LYS A 39 -8.628 -0.733 -8.613 1.00 13.13 H new ATOM 0 HZ1 LYS A 39 -10.439 -1.364 -7.447 1.00 23.04 H new ATOM 0 HZ2 LYS A 39 -9.846 -2.921 -7.775 1.00 23.04 H new ATOM 0 HZ3 LYS A 39 -9.553 -2.201 -6.265 1.00 23.04 H new ATOM 607 N LEU A 40 -4.655 -5.602 -6.200 1.00 14.13 N ATOM 608 CA LEU A 40 -3.845 -6.678 -6.792 1.00 73.55 C ATOM 609 C LEU A 40 -3.631 -7.832 -5.798 1.00 65.10 C ATOM 610 O LEU A 40 -3.613 -9.005 -6.175 1.00 14.52 O ATOM 611 CB LEU A 40 -2.482 -6.131 -7.239 1.00 4.34 C ATOM 612 CG LEU A 40 -2.528 -5.047 -8.328 1.00 3.30 C ATOM 613 CD1 LEU A 40 -1.123 -4.537 -8.642 1.00 30.32 C ATOM 614 CD2 LEU A 40 -3.205 -5.574 -9.593 1.00 52.31 C ATOM 0 H LEU A 40 -4.179 -4.702 -6.138 1.00 14.13 H new ATOM 0 HA LEU A 40 -4.388 -7.063 -7.655 1.00 73.55 H new ATOM 0 HB2 LEU A 40 -1.970 -5.724 -6.367 1.00 4.34 H new ATOM 0 HB3 LEU A 40 -1.879 -6.962 -7.604 1.00 4.34 H new ATOM 0 HG LEU A 40 -3.119 -4.213 -7.950 1.00 3.30 H new ATOM 0 HD11 LEU A 40 -1.178 -3.771 -9.415 1.00 30.32 H new ATOM 0 HD12 LEU A 40 -0.680 -4.112 -7.741 1.00 30.32 H new ATOM 0 HD13 LEU A 40 -0.506 -5.364 -8.994 1.00 30.32 H new ATOM 0 HD21 LEU A 40 -3.225 -4.789 -10.349 1.00 52.31 H new ATOM 0 HD22 LEU A 40 -2.648 -6.430 -9.974 1.00 52.31 H new ATOM 0 HD23 LEU A 40 -4.225 -5.880 -9.360 1.00 52.31 H new ATOM 626 N ARG A 41 -3.481 -7.483 -4.522 1.00 2.23 N ATOM 627 CA ARG A 41 -3.182 -8.465 -3.470 1.00 41.31 C ATOM 628 C ARG A 41 -4.381 -8.698 -2.529 1.00 32.44 C ATOM 629 O ARG A 41 -4.203 -9.066 -1.367 1.00 41.44 O ATOM 630 CB ARG A 41 -1.943 -8.003 -2.682 1.00 23.41 C ATOM 631 CG ARG A 41 -0.638 -8.213 -3.452 1.00 73.02 C ATOM 632 CD ARG A 41 0.521 -7.403 -2.877 1.00 62.13 C ATOM 633 NE ARG A 41 0.375 -5.977 -3.168 1.00 41.24 N ATOM 634 CZ ARG A 41 1.340 -5.204 -3.587 1.00 20.15 C ATOM 635 NH1 ARG A 41 2.548 -5.657 -3.715 1.00 70.32 N ATOM 636 NH2 ARG A 41 1.095 -3.969 -3.867 1.00 24.31 N ATOM 0 H ARG A 41 -3.561 -6.523 -4.186 1.00 2.23 H new ATOM 0 HA ARG A 41 -2.975 -9.423 -3.947 1.00 41.31 H new ATOM 0 HB2 ARG A 41 -2.048 -6.946 -2.436 1.00 23.41 H new ATOM 0 HB3 ARG A 41 -1.894 -8.547 -1.739 1.00 23.41 H new ATOM 0 HG2 ARG A 41 -0.379 -9.272 -3.438 1.00 73.02 H new ATOM 0 HG3 ARG A 41 -0.788 -7.936 -4.495 1.00 73.02 H new ATOM 0 HD2 ARG A 41 0.571 -7.552 -1.798 1.00 62.13 H new ATOM 0 HD3 ARG A 41 1.461 -7.766 -3.292 1.00 62.13 H new ATOM 0 HE ARG A 41 -0.545 -5.557 -3.034 1.00 41.24 H new ATOM 0 HH11 ARG A 41 2.755 -6.629 -3.487 1.00 70.32 H new ATOM 0 HH12 ARG A 41 3.292 -5.041 -4.044 1.00 70.32 H new ATOM 0 HH21 ARG A 41 0.150 -3.600 -3.761 1.00 24.31 H new ATOM 0 HH22 ARG A 41 1.846 -3.362 -4.195 1.00 24.31 H new ATOM 650 N SER A 42 -5.599 -8.489 -3.046 1.00 63.34 N ATOM 651 CA SER A 42 -6.844 -8.804 -2.310 1.00 72.10 C ATOM 652 C SER A 42 -7.073 -7.868 -1.106 1.00 63.41 C ATOM 653 O SER A 42 -7.944 -8.114 -0.270 1.00 24.42 O ATOM 654 CB SER A 42 -6.831 -10.278 -1.847 1.00 31.12 C ATOM 655 OG SER A 42 -8.030 -10.635 -1.172 1.00 4.34 O ATOM 0 H SER A 42 -5.755 -8.101 -3.976 1.00 63.34 H new ATOM 0 HA SER A 42 -7.673 -8.645 -3.000 1.00 72.10 H new ATOM 0 HB2 SER A 42 -6.694 -10.928 -2.711 1.00 31.12 H new ATOM 0 HB3 SER A 42 -5.980 -10.443 -1.186 1.00 31.12 H new ATOM 0 HG SER A 42 -8.382 -9.854 -0.696 1.00 4.34 H new ATOM 661 N LEU A 43 -6.310 -6.782 -1.039 1.00 0.04 N ATOM 662 CA LEU A 43 -6.426 -5.809 0.056 1.00 11.21 C ATOM 663 C LEU A 43 -7.494 -4.742 -0.259 1.00 43.51 C ATOM 664 O LEU A 43 -7.701 -4.389 -1.422 1.00 61.32 O ATOM 665 CB LEU A 43 -5.057 -5.153 0.297 1.00 43.54 C ATOM 666 CG LEU A 43 -3.967 -6.084 0.861 1.00 34.25 C ATOM 667 CD1 LEU A 43 -2.585 -5.446 0.733 1.00 14.14 C ATOM 668 CD2 LEU A 43 -4.263 -6.432 2.318 1.00 72.42 C ATOM 0 H LEU A 43 -5.599 -6.547 -1.732 1.00 0.04 H new ATOM 0 HA LEU A 43 -6.742 -6.330 0.960 1.00 11.21 H new ATOM 0 HB2 LEU A 43 -4.702 -4.736 -0.645 1.00 43.54 H new ATOM 0 HB3 LEU A 43 -5.189 -4.318 0.985 1.00 43.54 H new ATOM 0 HG LEU A 43 -3.971 -7.004 0.277 1.00 34.25 H new ATOM 0 HD11 LEU A 43 -1.833 -6.123 1.138 1.00 14.14 H new ATOM 0 HD12 LEU A 43 -2.370 -5.252 -0.318 1.00 14.14 H new ATOM 0 HD13 LEU A 43 -2.565 -4.508 1.287 1.00 14.14 H new ATOM 0 HD21 LEU A 43 -3.483 -7.090 2.701 1.00 72.42 H new ATOM 0 HD22 LEU A 43 -4.290 -5.518 2.912 1.00 72.42 H new ATOM 0 HD23 LEU A 43 -5.227 -6.936 2.383 1.00 72.42 H new ATOM 680 N PRO A 44 -8.191 -4.211 0.771 1.00 22.05 N ATOM 681 CA PRO A 44 -9.264 -3.218 0.568 1.00 71.14 C ATOM 682 C PRO A 44 -8.726 -1.848 0.121 1.00 12.45 C ATOM 683 O PRO A 44 -7.887 -1.247 0.796 1.00 34.14 O ATOM 684 CB PRO A 44 -9.920 -3.123 1.949 1.00 44.34 C ATOM 685 CG PRO A 44 -8.824 -3.466 2.899 1.00 24.43 C ATOM 686 CD PRO A 44 -7.997 -4.520 2.206 1.00 63.11 C ATOM 0 HA PRO A 44 -9.951 -3.514 -0.225 1.00 71.14 H new ATOM 0 HB2 PRO A 44 -10.311 -2.123 2.136 1.00 44.34 H new ATOM 0 HB3 PRO A 44 -10.757 -3.815 2.041 1.00 44.34 H new ATOM 0 HG2 PRO A 44 -8.222 -2.589 3.135 1.00 24.43 H new ATOM 0 HG3 PRO A 44 -9.225 -3.840 3.841 1.00 24.43 H new ATOM 0 HD2 PRO A 44 -6.947 -4.461 2.492 1.00 63.11 H new ATOM 0 HD3 PRO A 44 -8.338 -5.526 2.451 1.00 63.11 H new ATOM 694 N VAL A 45 -9.240 -1.347 -1.001 1.00 45.14 N ATOM 695 CA VAL A 45 -8.766 -0.091 -1.595 1.00 74.41 C ATOM 696 C VAL A 45 -9.289 1.161 -0.854 1.00 41.23 C ATOM 697 O VAL A 45 -9.400 2.235 -1.445 1.00 24.32 O ATOM 698 CB VAL A 45 -9.186 -0.009 -3.085 1.00 34.01 C ATOM 699 CG1 VAL A 45 -8.612 -1.185 -3.871 1.00 2.25 C ATOM 700 CG2 VAL A 45 -10.710 0.038 -3.218 1.00 4.02 C ATOM 0 H VAL A 45 -9.993 -1.795 -1.524 1.00 45.14 H new ATOM 0 HA VAL A 45 -7.680 -0.099 -1.505 1.00 74.41 H new ATOM 0 HB VAL A 45 -8.780 0.912 -3.503 1.00 34.01 H new ATOM 0 HG11 VAL A 45 -8.918 -1.109 -4.914 1.00 2.25 H new ATOM 0 HG12 VAL A 45 -7.524 -1.167 -3.810 1.00 2.25 H new ATOM 0 HG13 VAL A 45 -8.984 -2.120 -3.451 1.00 2.25 H new ATOM 0 HG21 VAL A 45 -10.982 0.095 -4.272 1.00 4.02 H new ATOM 0 HG22 VAL A 45 -11.141 -0.862 -2.781 1.00 4.02 H new ATOM 0 HG23 VAL A 45 -11.094 0.915 -2.696 1.00 4.02 H new ATOM 710 N SER A 46 -9.579 1.032 0.441 1.00 54.22 N ATOM 711 CA SER A 46 -10.115 2.151 1.231 1.00 22.41 C ATOM 712 C SER A 46 -9.243 2.452 2.455 1.00 75.24 C ATOM 713 O SER A 46 -8.885 1.554 3.222 1.00 40.21 O ATOM 714 CB SER A 46 -11.554 1.858 1.671 1.00 42.13 C ATOM 715 OG SER A 46 -12.412 1.710 0.547 1.00 42.33 O ATOM 0 H SER A 46 -9.454 0.168 0.968 1.00 54.22 H new ATOM 0 HA SER A 46 -10.109 3.033 0.591 1.00 22.41 H new ATOM 0 HB2 SER A 46 -11.576 0.949 2.272 1.00 42.13 H new ATOM 0 HB3 SER A 46 -11.916 2.668 2.305 1.00 42.13 H new ATOM 0 HG SER A 46 -13.324 1.522 0.854 1.00 42.33 H new ATOM 721 N GLY A 47 -8.909 3.728 2.616 1.00 30.10 N ATOM 722 CA GLY A 47 -8.068 4.190 3.719 1.00 73.54 C ATOM 723 C GLY A 47 -7.289 5.454 3.356 1.00 64.41 C ATOM 724 O GLY A 47 -7.181 5.800 2.178 1.00 13.21 O ATOM 0 H GLY A 47 -9.212 4.472 1.987 1.00 30.10 H new ATOM 0 HA2 GLY A 47 -8.691 4.386 4.592 1.00 73.54 H new ATOM 0 HA3 GLY A 47 -7.369 3.401 3.997 1.00 73.54 H new ATOM 728 N THR A 48 -6.747 6.154 4.353 1.00 64.31 N ATOM 729 CA THR A 48 -5.982 7.389 4.097 1.00 12.22 C ATOM 730 C THR A 48 -4.571 7.087 3.575 1.00 54.34 C ATOM 731 O THR A 48 -4.066 5.973 3.733 1.00 3.40 O ATOM 732 CB THR A 48 -5.847 8.268 5.363 1.00 12.21 C ATOM 733 OG1 THR A 48 -5.033 7.608 6.340 1.00 73.00 O ATOM 734 CG2 THR A 48 -7.213 8.583 5.964 1.00 71.21 C ATOM 0 H THR A 48 -6.818 5.896 5.337 1.00 64.31 H new ATOM 0 HA THR A 48 -6.549 7.930 3.340 1.00 12.22 H new ATOM 0 HB THR A 48 -5.374 9.205 5.069 1.00 12.21 H new ATOM 0 HG1 THR A 48 -5.594 7.025 6.893 1.00 73.00 H new ATOM 0 HG21 THR A 48 -7.086 9.202 6.852 1.00 71.21 H new ATOM 0 HG22 THR A 48 -7.818 9.118 5.232 1.00 71.21 H new ATOM 0 HG23 THR A 48 -7.713 7.654 6.238 1.00 71.21 H new ATOM 742 N LYS A 49 -3.939 8.100 2.971 1.00 72.12 N ATOM 743 CA LYS A 49 -2.591 7.966 2.395 1.00 43.35 C ATOM 744 C LYS A 49 -1.632 7.204 3.331 1.00 51.22 C ATOM 745 O LYS A 49 -1.144 6.127 2.988 1.00 55.02 O ATOM 746 CB LYS A 49 -2.017 9.362 2.084 1.00 22.12 C ATOM 747 CG LYS A 49 -0.619 9.347 1.460 1.00 42.22 C ATOM 748 CD LYS A 49 -0.616 8.692 0.081 1.00 31.52 C ATOM 749 CE LYS A 49 0.784 8.621 -0.521 1.00 5.11 C ATOM 750 NZ LYS A 49 1.348 9.967 -0.802 1.00 70.11 N ATOM 0 H LYS A 49 -4.342 9.031 2.867 1.00 72.12 H new ATOM 0 HA LYS A 49 -2.682 7.386 1.476 1.00 43.35 H new ATOM 0 HB2 LYS A 49 -2.698 9.879 1.408 1.00 22.12 H new ATOM 0 HB3 LYS A 49 -1.983 9.941 3.007 1.00 22.12 H new ATOM 0 HG2 LYS A 49 -0.248 10.369 1.377 1.00 42.22 H new ATOM 0 HG3 LYS A 49 0.066 8.811 2.117 1.00 42.22 H new ATOM 0 HD2 LYS A 49 -1.028 7.686 0.158 1.00 31.52 H new ATOM 0 HD3 LYS A 49 -1.269 9.253 -0.587 1.00 31.52 H new ATOM 0 HE2 LYS A 49 1.444 8.089 0.164 1.00 5.11 H new ATOM 0 HE3 LYS A 49 0.751 8.044 -1.445 1.00 5.11 H new ATOM 0 HZ1 LYS A 49 1.458 10.090 -1.829 1.00 70.11 H new ATOM 0 HZ2 LYS A 49 0.705 10.697 -0.433 1.00 70.11 H new ATOM 0 HZ3 LYS A 49 2.276 10.058 -0.341 1.00 70.11 H new ATOM 764 N THR A 50 -1.398 7.757 4.521 1.00 41.21 N ATOM 765 CA THR A 50 -0.449 7.172 5.482 1.00 61.10 C ATOM 766 C THR A 50 -0.799 5.716 5.828 1.00 3.31 C ATOM 767 O THR A 50 0.071 4.843 5.844 1.00 42.42 O ATOM 768 CB THR A 50 -0.402 7.983 6.803 1.00 73.21 C ATOM 769 OG1 THR A 50 -0.138 9.372 6.537 1.00 70.44 O ATOM 770 CG2 THR A 50 0.662 7.432 7.749 1.00 34.14 C ATOM 0 H THR A 50 -1.851 8.611 4.848 1.00 41.21 H new ATOM 0 HA THR A 50 0.524 7.203 4.992 1.00 61.10 H new ATOM 0 HB THR A 50 -1.377 7.889 7.281 1.00 73.21 H new ATOM 0 HG1 THR A 50 -0.114 9.868 7.382 1.00 70.44 H new ATOM 0 HG21 THR A 50 0.672 8.020 8.667 1.00 34.14 H new ATOM 0 HG22 THR A 50 0.435 6.393 7.986 1.00 34.14 H new ATOM 0 HG23 THR A 50 1.640 7.489 7.270 1.00 34.14 H new ATOM 778 N GLU A 51 -2.079 5.458 6.093 1.00 71.41 N ATOM 779 CA GLU A 51 -2.528 4.126 6.511 1.00 51.41 C ATOM 780 C GLU A 51 -2.356 3.079 5.400 1.00 1.31 C ATOM 781 O GLU A 51 -1.940 1.952 5.668 1.00 15.53 O ATOM 782 CB GLU A 51 -3.990 4.180 6.972 1.00 75.31 C ATOM 783 CG GLU A 51 -4.214 5.091 8.173 1.00 43.23 C ATOM 784 CD GLU A 51 -5.652 5.084 8.665 1.00 5.45 C ATOM 785 OE1 GLU A 51 -6.498 5.783 8.061 1.00 31.45 O ATOM 786 OE2 GLU A 51 -5.944 4.390 9.662 1.00 14.53 O ATOM 0 H GLU A 51 -2.824 6.151 6.026 1.00 71.41 H new ATOM 0 HA GLU A 51 -1.898 3.817 7.345 1.00 51.41 H new ATOM 0 HB2 GLU A 51 -4.611 4.523 6.145 1.00 75.31 H new ATOM 0 HB3 GLU A 51 -4.321 3.172 7.223 1.00 75.31 H new ATOM 0 HG2 GLU A 51 -3.557 4.780 8.985 1.00 43.23 H new ATOM 0 HG3 GLU A 51 -3.932 6.110 7.907 1.00 43.23 H new ATOM 793 N LEU A 52 -2.665 3.448 4.158 1.00 51.23 N ATOM 794 CA LEU A 52 -2.515 2.527 3.023 1.00 11.34 C ATOM 795 C LEU A 52 -1.047 2.124 2.824 1.00 63.41 C ATOM 796 O LEU A 52 -0.736 0.957 2.576 1.00 25.22 O ATOM 797 CB LEU A 52 -3.062 3.158 1.734 1.00 20.11 C ATOM 798 CG LEU A 52 -4.551 3.542 1.770 1.00 21.45 C ATOM 799 CD1 LEU A 52 -5.017 4.043 0.403 1.00 70.24 C ATOM 800 CD2 LEU A 52 -5.403 2.365 2.247 1.00 62.44 C ATOM 0 H LEU A 52 -3.019 4.372 3.909 1.00 51.23 H new ATOM 0 HA LEU A 52 -3.091 1.630 3.250 1.00 11.34 H new ATOM 0 HB2 LEU A 52 -2.479 4.051 1.511 1.00 20.11 H new ATOM 0 HB3 LEU A 52 -2.904 2.460 0.912 1.00 20.11 H new ATOM 0 HG LEU A 52 -4.676 4.357 2.483 1.00 21.45 H new ATOM 0 HD11 LEU A 52 -6.073 4.308 0.453 1.00 70.24 H new ATOM 0 HD12 LEU A 52 -4.435 4.920 0.119 1.00 70.24 H new ATOM 0 HD13 LEU A 52 -4.875 3.258 -0.340 1.00 70.24 H new ATOM 0 HD21 LEU A 52 -6.452 2.659 2.265 1.00 62.44 H new ATOM 0 HD22 LEU A 52 -5.274 1.523 1.567 1.00 62.44 H new ATOM 0 HD23 LEU A 52 -5.091 2.073 3.250 1.00 62.44 H new ATOM 812 N ILE A 53 -0.150 3.101 2.948 1.00 62.24 N ATOM 813 CA ILE A 53 1.294 2.855 2.856 1.00 53.13 C ATOM 814 C ILE A 53 1.744 1.831 3.909 1.00 52.54 C ATOM 815 O ILE A 53 2.353 0.805 3.589 1.00 35.32 O ATOM 816 CB ILE A 53 2.092 4.163 3.071 1.00 14.03 C ATOM 817 CG1 ILE A 53 1.585 5.265 2.133 1.00 34.44 C ATOM 818 CG2 ILE A 53 3.586 3.926 2.853 1.00 11.41 C ATOM 819 CD1 ILE A 53 2.021 6.655 2.537 1.00 43.31 C ATOM 0 H ILE A 53 -0.397 4.077 3.113 1.00 62.24 H new ATOM 0 HA ILE A 53 1.491 2.465 1.857 1.00 53.13 H new ATOM 0 HB ILE A 53 1.941 4.488 4.100 1.00 14.03 H new ATOM 0 HG12 ILE A 53 1.940 5.062 1.123 1.00 34.44 H new ATOM 0 HG13 ILE A 53 0.496 5.230 2.101 1.00 34.44 H new ATOM 0 HG21 ILE A 53 4.129 4.858 3.009 1.00 11.41 H new ATOM 0 HG22 ILE A 53 3.942 3.176 3.559 1.00 11.41 H new ATOM 0 HG23 ILE A 53 3.754 3.574 1.835 1.00 11.41 H new ATOM 0 HD11 ILE A 53 1.625 7.381 1.827 1.00 43.31 H new ATOM 0 HD12 ILE A 53 1.643 6.879 3.535 1.00 43.31 H new ATOM 0 HD13 ILE A 53 3.110 6.708 2.541 1.00 43.31 H new ATOM 831 N GLU A 54 1.426 2.115 5.171 1.00 70.42 N ATOM 832 CA GLU A 54 1.778 1.224 6.277 1.00 52.12 C ATOM 833 C GLU A 54 1.011 -0.104 6.208 1.00 31.12 C ATOM 834 O GLU A 54 1.469 -1.114 6.739 1.00 41.24 O ATOM 835 CB GLU A 54 1.532 1.921 7.622 1.00 12.15 C ATOM 836 CG GLU A 54 2.473 3.096 7.882 1.00 0.41 C ATOM 837 CD GLU A 54 3.941 2.693 7.826 1.00 14.31 C ATOM 838 OE1 GLU A 54 4.395 1.959 8.730 1.00 31.13 O ATOM 839 OE2 GLU A 54 4.647 3.103 6.876 1.00 61.12 O ATOM 0 H GLU A 54 0.924 2.957 5.454 1.00 70.42 H new ATOM 0 HA GLU A 54 2.839 0.991 6.188 1.00 52.12 H new ATOM 0 HB2 GLU A 54 0.502 2.277 7.655 1.00 12.15 H new ATOM 0 HB3 GLU A 54 1.643 1.192 8.425 1.00 12.15 H new ATOM 0 HG2 GLU A 54 2.286 3.877 7.145 1.00 0.41 H new ATOM 0 HG3 GLU A 54 2.254 3.523 8.861 1.00 0.41 H new ATOM 846 N ARG A 55 -0.149 -0.096 5.556 1.00 14.24 N ATOM 847 CA ARG A 55 -0.929 -1.320 5.340 1.00 12.23 C ATOM 848 C ARG A 55 -0.183 -2.270 4.392 1.00 21.24 C ATOM 849 O ARG A 55 -0.076 -3.470 4.651 1.00 33.01 O ATOM 850 CB ARG A 55 -2.312 -0.973 4.768 1.00 23.31 C ATOM 851 CG ARG A 55 -3.254 -2.169 4.624 1.00 50.14 C ATOM 852 CD ARG A 55 -4.640 -1.736 4.147 1.00 13.45 C ATOM 853 NE ARG A 55 -5.235 -0.733 5.036 1.00 73.44 N ATOM 854 CZ ARG A 55 -6.413 -0.195 4.866 1.00 44.14 C ATOM 855 NH1 ARG A 55 -7.162 -0.525 3.862 1.00 10.42 N ATOM 856 NH2 ARG A 55 -6.843 0.686 5.708 1.00 60.14 N ATOM 0 H ARG A 55 -0.574 0.745 5.166 1.00 14.24 H new ATOM 0 HA ARG A 55 -1.062 -1.822 6.298 1.00 12.23 H new ATOM 0 HB2 ARG A 55 -2.783 -0.231 5.413 1.00 23.31 H new ATOM 0 HB3 ARG A 55 -2.181 -0.509 3.790 1.00 23.31 H new ATOM 0 HG2 ARG A 55 -2.832 -2.883 3.917 1.00 50.14 H new ATOM 0 HG3 ARG A 55 -3.341 -2.682 5.582 1.00 50.14 H new ATOM 0 HD2 ARG A 55 -4.566 -1.329 3.138 1.00 13.45 H new ATOM 0 HD3 ARG A 55 -5.294 -2.607 4.093 1.00 13.45 H new ATOM 0 HE ARG A 55 -4.690 -0.434 5.845 1.00 73.44 H new ATOM 0 HH11 ARG A 55 -6.835 -1.216 3.187 1.00 10.42 H new ATOM 0 HH12 ARG A 55 -8.079 -0.094 3.746 1.00 10.42 H new ATOM 0 HH21 ARG A 55 -6.263 0.959 6.502 1.00 60.14 H new ATOM 0 HH22 ARG A 55 -7.762 1.109 5.579 1.00 60.14 H new ATOM 870 N LEU A 56 0.340 -1.721 3.294 1.00 74.44 N ATOM 871 CA LEU A 56 1.170 -2.491 2.360 1.00 15.11 C ATOM 872 C LEU A 56 2.430 -3.033 3.057 1.00 1.20 C ATOM 873 O LEU A 56 2.762 -4.217 2.945 1.00 63.21 O ATOM 874 CB LEU A 56 1.566 -1.618 1.158 1.00 74.15 C ATOM 875 CG LEU A 56 0.430 -1.281 0.176 1.00 44.22 C ATOM 876 CD1 LEU A 56 0.909 -0.286 -0.878 1.00 33.33 C ATOM 877 CD2 LEU A 56 -0.099 -2.555 -0.483 1.00 62.42 C ATOM 0 H LEU A 56 0.205 -0.746 3.028 1.00 74.44 H new ATOM 0 HA LEU A 56 0.584 -3.340 2.007 1.00 15.11 H new ATOM 0 HB2 LEU A 56 1.986 -0.685 1.533 1.00 74.15 H new ATOM 0 HB3 LEU A 56 2.358 -2.126 0.608 1.00 74.15 H new ATOM 0 HG LEU A 56 -0.385 -0.819 0.734 1.00 44.22 H new ATOM 0 HD11 LEU A 56 0.092 -0.060 -1.563 1.00 33.33 H new ATOM 0 HD12 LEU A 56 1.237 0.632 -0.390 1.00 33.33 H new ATOM 0 HD13 LEU A 56 1.740 -0.718 -1.435 1.00 33.33 H new ATOM 0 HD21 LEU A 56 -0.902 -2.300 -1.175 1.00 62.42 H new ATOM 0 HD22 LEU A 56 0.708 -3.045 -1.028 1.00 62.42 H new ATOM 0 HD23 LEU A 56 -0.481 -3.230 0.283 1.00 62.42 H new ATOM 889 N ARG A 57 3.127 -2.155 3.779 1.00 72.33 N ATOM 890 CA ARG A 57 4.329 -2.547 4.527 1.00 61.24 C ATOM 891 C ARG A 57 4.006 -3.592 5.608 1.00 11.22 C ATOM 892 O ARG A 57 4.782 -4.521 5.837 1.00 15.01 O ATOM 893 CB ARG A 57 4.990 -1.314 5.158 1.00 3.42 C ATOM 894 CG ARG A 57 5.549 -0.331 4.131 1.00 41.31 C ATOM 895 CD ARG A 57 6.169 0.899 4.790 1.00 32.31 C ATOM 896 NE ARG A 57 6.890 1.731 3.823 1.00 22.43 N ATOM 897 CZ ARG A 57 6.812 3.037 3.770 1.00 74.42 C ATOM 898 NH1 ARG A 57 6.068 3.689 4.606 1.00 25.20 N ATOM 899 NH2 ARG A 57 7.496 3.686 2.885 1.00 2.42 N ATOM 0 H ARG A 57 2.883 -1.168 3.864 1.00 72.33 H new ATOM 0 HA ARG A 57 5.025 -3.002 3.822 1.00 61.24 H new ATOM 0 HB2 ARG A 57 4.260 -0.799 5.782 1.00 3.42 H new ATOM 0 HB3 ARG A 57 5.797 -1.640 5.814 1.00 3.42 H new ATOM 0 HG2 ARG A 57 6.301 -0.833 3.522 1.00 41.31 H new ATOM 0 HG3 ARG A 57 4.751 -0.017 3.458 1.00 41.31 H new ATOM 0 HD2 ARG A 57 5.386 1.490 5.265 1.00 32.31 H new ATOM 0 HD3 ARG A 57 6.852 0.583 5.578 1.00 32.31 H new ATOM 0 HE ARG A 57 7.492 1.262 3.147 1.00 22.43 H new ATOM 0 HH11 ARG A 57 5.535 3.185 5.315 1.00 25.20 H new ATOM 0 HH12 ARG A 57 6.015 4.706 4.555 1.00 25.20 H new ATOM 0 HH21 ARG A 57 8.094 3.181 2.231 1.00 2.42 H new ATOM 0 HH22 ARG A 57 7.438 4.703 2.841 1.00 2.42 H new ATOM 913 N ALA A 58 2.854 -3.441 6.262 1.00 54.03 N ATOM 914 CA ALA A 58 2.405 -4.401 7.274 1.00 63.30 C ATOM 915 C ALA A 58 2.100 -5.765 6.643 1.00 54.31 C ATOM 916 O ALA A 58 2.423 -6.811 7.210 1.00 73.51 O ATOM 917 CB ALA A 58 1.172 -3.874 7.999 1.00 55.24 C ATOM 0 H ALA A 58 2.213 -2.662 6.110 1.00 54.03 H new ATOM 0 HA ALA A 58 3.212 -4.529 7.995 1.00 63.30 H new ATOM 0 HB1 ALA A 58 0.852 -4.599 8.747 1.00 55.24 H new ATOM 0 HB2 ALA A 58 1.413 -2.930 8.488 1.00 55.24 H new ATOM 0 HB3 ALA A 58 0.368 -3.715 7.281 1.00 55.24 H new ATOM 923 N TYR A 59 1.474 -5.741 5.464 1.00 2.04 N ATOM 924 CA TYR A 59 1.165 -6.963 4.714 1.00 44.54 C ATOM 925 C TYR A 59 2.446 -7.751 4.393 1.00 14.51 C ATOM 926 O TYR A 59 2.519 -8.957 4.622 1.00 21.22 O ATOM 927 CB TYR A 59 0.414 -6.606 3.422 1.00 2.32 C ATOM 928 CG TYR A 59 0.046 -7.805 2.570 1.00 73.24 C ATOM 929 CD1 TYR A 59 -0.894 -8.732 3.011 1.00 11.42 C ATOM 930 CD2 TYR A 59 0.642 -8.017 1.329 1.00 32.14 C ATOM 931 CE1 TYR A 59 -1.232 -9.827 2.239 1.00 42.50 C ATOM 932 CE2 TYR A 59 0.305 -9.109 0.553 1.00 42.01 C ATOM 933 CZ TYR A 59 -0.628 -10.011 1.014 1.00 3.01 C ATOM 934 OH TYR A 59 -0.970 -11.098 0.239 1.00 53.11 O ATOM 0 H TYR A 59 1.169 -4.883 5.005 1.00 2.04 H new ATOM 0 HA TYR A 59 0.529 -7.597 5.331 1.00 44.54 H new ATOM 0 HB2 TYR A 59 -0.496 -6.064 3.681 1.00 2.32 H new ATOM 0 HB3 TYR A 59 1.031 -5.929 2.831 1.00 2.32 H new ATOM 0 HD1 TYR A 59 -1.367 -8.593 3.972 1.00 11.42 H new ATOM 0 HD2 TYR A 59 1.380 -7.316 0.968 1.00 32.14 H new ATOM 0 HE1 TYR A 59 -1.966 -10.535 2.594 1.00 42.50 H new ATOM 0 HE2 TYR A 59 0.771 -9.255 -0.410 1.00 42.01 H new ATOM 0 HH TYR A 59 -0.455 -11.081 -0.594 1.00 53.11 H new ATOM 944 N GLN A 60 3.455 -7.058 3.874 1.00 33.32 N ATOM 945 CA GLN A 60 4.758 -7.679 3.609 1.00 43.20 C ATOM 946 C GLN A 60 5.422 -8.161 4.911 1.00 53.02 C ATOM 947 O GLN A 60 5.975 -9.258 4.966 1.00 13.32 O ATOM 948 CB GLN A 60 5.677 -6.695 2.876 1.00 13.33 C ATOM 949 CG GLN A 60 5.219 -6.370 1.455 1.00 71.10 C ATOM 950 CD GLN A 60 5.348 -7.538 0.483 1.00 71.25 C ATOM 951 OE1 GLN A 60 4.562 -7.675 -0.449 1.00 3.44 O ATOM 952 NE2 GLN A 60 6.355 -8.371 0.670 1.00 64.41 N ATOM 0 H GLN A 60 3.401 -6.070 3.628 1.00 33.32 H new ATOM 0 HA GLN A 60 4.592 -8.549 2.974 1.00 43.20 H new ATOM 0 HB2 GLN A 60 5.736 -5.770 3.450 1.00 13.33 H new ATOM 0 HB3 GLN A 60 6.684 -7.111 2.838 1.00 13.33 H new ATOM 0 HG2 GLN A 60 4.178 -6.047 1.484 1.00 71.10 H new ATOM 0 HG3 GLN A 60 5.803 -5.530 1.078 1.00 71.10 H new ATOM 0 HE21 GLN A 60 6.993 -8.232 1.454 1.00 64.41 H new ATOM 0 HE22 GLN A 60 6.495 -9.153 0.031 1.00 64.41 H new ATOM 961 N ASP A 61 5.347 -7.337 5.956 1.00 53.25 N ATOM 962 CA ASP A 61 5.925 -7.669 7.264 1.00 34.30 C ATOM 963 C ASP A 61 5.369 -8.993 7.822 1.00 74.53 C ATOM 964 O ASP A 61 6.128 -9.857 8.273 1.00 45.41 O ATOM 965 CB ASP A 61 5.661 -6.521 8.250 1.00 73.54 C ATOM 966 CG ASP A 61 6.144 -6.829 9.658 1.00 54.45 C ATOM 967 OD1 ASP A 61 7.367 -6.777 9.900 1.00 63.20 O ATOM 968 OD2 ASP A 61 5.303 -7.137 10.529 1.00 44.54 O ATOM 0 H ASP A 61 4.888 -6.427 5.924 1.00 53.25 H new ATOM 0 HA ASP A 61 6.999 -7.801 7.133 1.00 34.30 H new ATOM 0 HB2 ASP A 61 6.156 -5.619 7.891 1.00 73.54 H new ATOM 0 HB3 ASP A 61 4.592 -6.309 8.276 1.00 73.54 H new ATOM 973 N GLN A 62 4.047 -9.152 7.786 1.00 75.22 N ATOM 974 CA GLN A 62 3.399 -10.348 8.342 1.00 12.15 C ATOM 975 C GLN A 62 3.699 -11.607 7.509 1.00 23.44 C ATOM 976 O GLN A 62 3.770 -12.712 8.052 1.00 52.22 O ATOM 977 CB GLN A 62 1.881 -10.135 8.463 1.00 33.02 C ATOM 978 CG GLN A 62 1.161 -9.966 7.129 1.00 34.22 C ATOM 979 CD GLN A 62 -0.311 -9.619 7.283 1.00 31.13 C ATOM 980 OE1 GLN A 62 -1.141 -10.011 6.467 1.00 21.01 O ATOM 981 NE2 GLN A 62 -0.647 -8.852 8.302 1.00 31.20 N ATOM 0 H GLN A 62 3.402 -8.473 7.380 1.00 75.22 H new ATOM 0 HA GLN A 62 3.815 -10.507 9.337 1.00 12.15 H new ATOM 0 HB2 GLN A 62 1.448 -10.985 8.991 1.00 33.02 H new ATOM 0 HB3 GLN A 62 1.698 -9.252 9.076 1.00 33.02 H new ATOM 0 HG2 GLN A 62 1.654 -9.182 6.554 1.00 34.22 H new ATOM 0 HG3 GLN A 62 1.252 -10.888 6.555 1.00 34.22 H new ATOM 0 HE21 GLN A 62 0.065 -8.542 8.964 1.00 31.20 H new ATOM 0 HE22 GLN A 62 -1.619 -8.569 8.429 1.00 31.20 H new