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= -0.113 K(o=-0.11,f=-2.3!) USER MOD Single : A 29 MET CE :methyl 172:sc= -0.313 (180deg=-0.592) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0.329 (180deg=0.213) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.072) 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= -0.0641 USER MOD Single : A 49 LYS NZ :NH3+ -176:sc= 0.79 (180deg=0.763) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00365 USER MOD Single : A 59 TYR OH : rot 180:sc= -0.086 USER MOD Single : A 60 GLN : amide:sc= -0.0994 K(o=-0.099,f=-0.63) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.420 -7.182 -0.225 1.00 62.14 N ATOM 314 CA LEU A 22 6.452 -5.743 -0.008 1.00 72.11 C ATOM 315 C LEU A 22 7.793 -5.322 0.575 1.00 21.42 C ATOM 316 O LEU A 22 8.473 -6.126 1.216 1.00 42.05 O ATOM 317 CB LEU A 22 5.339 -5.321 0.954 1.00 33.32 C ATOM 318 CG LEU A 22 3.911 -5.559 0.469 1.00 33.11 C ATOM 319 CD1 LEU A 22 2.920 -5.144 1.542 1.00 14.10 C ATOM 320 CD2 LEU A 22 3.646 -4.793 -0.817 1.00 71.35 C ATOM 0 HA LEU A 22 6.304 -5.256 -0.972 1.00 72.11 H new ATOM 0 HB2 LEU A 22 5.476 -5.855 1.894 1.00 33.32 H new ATOM 0 HB3 LEU A 22 5.456 -4.259 1.171 1.00 33.32 H new ATOM 0 HG LEU A 22 3.788 -6.623 0.266 1.00 33.11 H new ATOM 0 HD11 LEU A 22 1.904 -5.318 1.186 1.00 14.10 H new ATOM 0 HD12 LEU A 22 3.094 -5.731 2.444 1.00 14.10 H new ATOM 0 HD13 LEU A 22 3.049 -4.085 1.767 1.00 14.10 H new ATOM 0 HD21 LEU A 22 2.623 -4.976 -1.146 1.00 71.35 H new ATOM 0 HD22 LEU A 22 3.785 -3.726 -0.640 1.00 71.35 H new ATOM 0 HD23 LEU A 22 4.340 -5.126 -1.589 1.00 71.35 H new ATOM 332 N PRO A 23 8.198 -4.063 0.355 1.00 10.34 N ATOM 333 CA PRO A 23 9.384 -3.501 0.993 1.00 33.00 C ATOM 334 C PRO A 23 9.129 -3.194 2.468 1.00 10.12 C ATOM 335 O PRO A 23 7.990 -3.239 2.933 1.00 2.33 O ATOM 336 CB PRO A 23 9.636 -2.215 0.204 1.00 54.11 C ATOM 337 CG PRO A 23 8.294 -1.817 -0.307 1.00 54.21 C ATOM 338 CD PRO A 23 7.539 -3.096 -0.543 1.00 4.31 C ATOM 0 HA PRO A 23 10.233 -4.185 0.980 1.00 33.00 H new ATOM 0 HB2 PRO A 23 10.065 -1.439 0.838 1.00 54.11 H new ATOM 0 HB3 PRO A 23 10.337 -2.383 -0.613 1.00 54.11 H new ATOM 0 HG2 PRO A 23 7.775 -1.186 0.414 1.00 54.21 H new ATOM 0 HG3 PRO A 23 8.383 -1.242 -1.229 1.00 54.21 H new ATOM 0 HD2 PRO A 23 6.481 -2.986 -0.305 1.00 4.31 H new ATOM 0 HD3 PRO A 23 7.601 -3.411 -1.585 1.00 4.31 H new ATOM 346 N ALA A 24 10.185 -2.878 3.198 1.00 62.14 N ATOM 347 CA ALA A 24 10.067 -2.610 4.623 1.00 72.51 C ATOM 348 C ALA A 24 9.783 -1.136 4.882 1.00 75.23 C ATOM 349 O ALA A 24 9.318 -0.762 5.957 1.00 74.33 O ATOM 350 CB ALA A 24 11.338 -3.034 5.341 1.00 50.33 C ATOM 0 H ALA A 24 11.133 -2.801 2.829 1.00 62.14 H new ATOM 0 HA ALA A 24 9.228 -3.189 5.010 1.00 72.51 H new ATOM 0 HB1 ALA A 24 11.239 -2.829 6.407 1.00 50.33 H new ATOM 0 HB2 ALA A 24 11.502 -4.101 5.190 1.00 50.33 H new ATOM 0 HB3 ALA A 24 12.185 -2.476 4.941 1.00 50.33 H new ATOM 356 N ASN A 25 10.042 -0.307 3.881 1.00 62.20 N ATOM 357 CA ASN A 25 9.948 1.143 4.033 1.00 52.32 C ATOM 358 C ASN A 25 8.556 1.657 3.678 1.00 10.21 C ATOM 359 O ASN A 25 8.407 2.779 3.198 1.00 61.35 O ATOM 360 CB ASN A 25 10.997 1.835 3.153 1.00 73.33 C ATOM 361 CG ASN A 25 12.428 1.569 3.597 1.00 0.42 C ATOM 362 OD1 ASN A 25 12.742 0.506 4.138 1.00 14.52 O ATOM 363 ND2 ASN A 25 13.310 2.527 3.358 1.00 21.14 N ATOM 0 H ASN A 25 10.321 -0.613 2.949 1.00 62.20 H new ATOM 0 HA ASN A 25 10.137 1.378 5.080 1.00 52.32 H new ATOM 0 HB2 ASN A 25 10.875 1.499 2.123 1.00 73.33 H new ATOM 0 HB3 ASN A 25 10.816 2.910 3.161 1.00 73.33 H new ATOM 0 HD21 ASN A 25 14.287 2.399 3.623 1.00 21.14 H new ATOM 0 HD22 ASN A 25 13.013 3.393 2.908 1.00 21.14 H new ATOM 370 N LEU A 26 7.536 0.852 3.961 1.00 12.41 N ATOM 371 CA LEU A 26 6.155 1.196 3.618 1.00 54.12 C ATOM 372 C LEU A 26 5.718 2.504 4.273 1.00 52.52 C ATOM 373 O LEU A 26 4.986 3.296 3.676 1.00 70.24 O ATOM 374 CB LEU A 26 5.209 0.070 4.042 1.00 52.51 C ATOM 375 CG LEU A 26 5.421 -1.262 3.322 1.00 41.43 C ATOM 376 CD1 LEU A 26 4.492 -2.325 3.886 1.00 22.11 C ATOM 377 CD2 LEU A 26 5.196 -1.103 1.826 1.00 70.22 C ATOM 0 H LEU A 26 7.638 -0.048 4.429 1.00 12.41 H new ATOM 0 HA LEU A 26 6.110 1.327 2.537 1.00 54.12 H new ATOM 0 HB2 LEU A 26 5.321 -0.093 5.114 1.00 52.51 H new ATOM 0 HB3 LEU A 26 4.183 0.396 3.874 1.00 52.51 H new ATOM 0 HG LEU A 26 6.451 -1.579 3.484 1.00 41.43 H new ATOM 0 HD11 LEU A 26 4.656 -3.267 3.362 1.00 22.11 H new ATOM 0 HD12 LEU A 26 4.696 -2.460 4.948 1.00 22.11 H new ATOM 0 HD13 LEU A 26 3.457 -2.011 3.753 1.00 22.11 H new ATOM 0 HD21 LEU A 26 5.351 -2.061 1.331 1.00 70.22 H new ATOM 0 HD22 LEU A 26 4.176 -0.762 1.646 1.00 70.22 H new ATOM 0 HD23 LEU A 26 5.899 -0.371 1.428 1.00 70.22 H new ATOM 389 N ASP A 27 6.178 2.738 5.494 1.00 61.21 N ATOM 390 CA ASP A 27 5.792 3.931 6.238 1.00 54.13 C ATOM 391 C ASP A 27 6.679 5.115 5.867 1.00 1.25 C ATOM 392 O ASP A 27 6.342 6.267 6.144 1.00 34.20 O ATOM 393 CB ASP A 27 5.862 3.675 7.745 1.00 20.11 C ATOM 394 CG ASP A 27 7.271 3.404 8.234 1.00 74.55 C ATOM 395 OD1 ASP A 27 7.918 2.471 7.715 1.00 5.51 O ATOM 396 OD2 ASP A 27 7.728 4.110 9.157 1.00 24.24 O ATOM 0 H ASP A 27 6.818 2.119 5.991 1.00 61.21 H new ATOM 0 HA ASP A 27 4.763 4.172 5.971 1.00 54.13 H new ATOM 0 HB2 ASP A 27 5.459 4.539 8.274 1.00 20.11 H new ATOM 0 HB3 ASP A 27 5.227 2.825 7.994 1.00 20.11 H new ATOM 401 N ASP A 28 7.806 4.820 5.231 1.00 53.40 N ATOM 402 CA ASP A 28 8.740 5.855 4.790 1.00 54.22 C ATOM 403 C ASP A 28 8.309 6.416 3.440 1.00 21.03 C ATOM 404 O ASP A 28 8.453 7.612 3.169 1.00 61.21 O ATOM 405 CB ASP A 28 10.160 5.286 4.687 1.00 54.22 C ATOM 406 CG ASP A 28 11.146 6.283 4.113 1.00 73.11 C ATOM 407 OD1 ASP A 28 11.726 7.070 4.892 1.00 43.51 O ATOM 408 OD2 ASP A 28 11.348 6.288 2.880 1.00 61.14 O ATOM 0 H ASP A 28 8.098 3.869 5.007 1.00 53.40 H new ATOM 0 HA ASP A 28 8.735 6.659 5.526 1.00 54.22 H new ATOM 0 HB2 ASP A 28 10.496 4.976 5.677 1.00 54.22 H new ATOM 0 HB3 ASP A 28 10.145 4.393 4.062 1.00 54.22 H new ATOM 413 N MET A 29 7.770 5.540 2.606 1.00 63.03 N ATOM 414 CA MET A 29 7.299 5.914 1.278 1.00 63.53 C ATOM 415 C MET A 29 6.162 6.929 1.369 1.00 62.02 C ATOM 416 O MET A 29 5.495 7.037 2.396 1.00 52.42 O ATOM 417 CB MET A 29 6.831 4.667 0.524 1.00 71.14 C ATOM 418 CG MET A 29 7.941 3.655 0.277 1.00 53.44 C ATOM 419 SD MET A 29 7.319 2.044 -0.252 1.00 62.43 S ATOM 420 CE MET A 29 6.518 2.474 -1.794 1.00 33.44 C ATOM 0 H MET A 29 7.646 4.552 2.828 1.00 63.03 H new ATOM 0 HA MET A 29 8.124 6.375 0.736 1.00 63.53 H new ATOM 0 HB2 MET A 29 6.033 4.188 1.091 1.00 71.14 H new ATOM 0 HB3 MET A 29 6.406 4.969 -0.433 1.00 71.14 H new ATOM 0 HG2 MET A 29 8.618 4.045 -0.483 1.00 53.44 H new ATOM 0 HG3 MET A 29 8.523 3.532 1.190 1.00 53.44 H new ATOM 0 HE1 MET A 29 6.209 1.565 -2.310 1.00 33.44 H new ATOM 0 HE2 MET A 29 5.642 3.090 -1.590 1.00 33.44 H new ATOM 0 HE3 MET A 29 7.214 3.029 -2.423 1.00 33.44 H new ATOM 430 N LYS A 30 5.961 7.682 0.296 1.00 45.12 N ATOM 431 CA LYS A 30 4.895 8.677 0.248 1.00 3.53 C ATOM 432 C LYS A 30 3.535 8.005 0.132 1.00 51.44 C ATOM 433 O LYS A 30 3.436 6.781 0.022 1.00 5.41 O ATOM 434 CB LYS A 30 5.066 9.598 -0.957 1.00 40.42 C ATOM 435 CG LYS A 30 6.479 10.075 -1.196 1.00 22.12 C ATOM 436 CD LYS A 30 6.550 10.883 -2.476 1.00 42.23 C ATOM 437 CE LYS A 30 7.975 11.054 -2.954 1.00 11.12 C ATOM 438 NZ LYS A 30 8.592 9.758 -3.343 1.00 72.33 N ATOM 0 H LYS A 30 6.522 7.624 -0.554 1.00 45.12 H new ATOM 0 HA LYS A 30 4.952 9.254 1.171 1.00 3.53 H new ATOM 0 HB2 LYS A 30 4.719 9.075 -1.848 1.00 40.42 H new ATOM 0 HB3 LYS A 30 4.422 10.467 -0.826 1.00 40.42 H new ATOM 0 HG2 LYS A 30 6.812 10.683 -0.355 1.00 22.12 H new ATOM 0 HG3 LYS A 30 7.153 9.221 -1.259 1.00 22.12 H new ATOM 0 HD2 LYS A 30 5.964 10.389 -3.251 1.00 42.23 H new ATOM 0 HD3 LYS A 30 6.101 11.863 -2.313 1.00 42.23 H new ATOM 0 HE2 LYS A 30 7.992 11.734 -3.806 1.00 11.12 H new ATOM 0 HE3 LYS A 30 8.569 11.516 -2.165 1.00 11.12 H new ATOM 0 HZ1 LYS A 30 9.543 9.928 -3.728 1.00 72.33 H new ATOM 0 HZ2 LYS A 30 8.661 9.142 -2.508 1.00 72.33 H new ATOM 0 HZ3 LYS A 30 8.004 9.296 -4.066 1.00 72.33 H new ATOM 452 N VAL A 31 2.491 8.818 0.107 1.00 20.52 N ATOM 453 CA VAL A 31 1.140 8.314 -0.086 1.00 52.13 C ATOM 454 C VAL A 31 0.978 7.820 -1.521 1.00 11.14 C ATOM 455 O VAL A 31 0.445 6.736 -1.764 1.00 42.14 O ATOM 456 CB VAL A 31 0.075 9.393 0.216 1.00 41.23 C ATOM 457 CG1 VAL A 31 -1.329 8.821 0.084 1.00 74.03 C ATOM 458 CG2 VAL A 31 0.288 9.979 1.603 1.00 51.32 C ATOM 0 H VAL A 31 2.553 9.830 0.218 1.00 20.52 H new ATOM 0 HA VAL A 31 0.988 7.491 0.613 1.00 52.13 H new ATOM 0 HB VAL A 31 0.184 10.193 -0.516 1.00 41.23 H new ATOM 0 HG11 VAL A 31 -2.061 9.599 0.301 1.00 74.03 H new ATOM 0 HG12 VAL A 31 -1.479 8.455 -0.932 1.00 74.03 H new ATOM 0 HG13 VAL A 31 -1.454 7.998 0.788 1.00 74.03 H new ATOM 0 HG21 VAL A 31 -0.471 10.737 1.798 1.00 51.32 H new ATOM 0 HG22 VAL A 31 0.211 9.187 2.348 1.00 51.32 H new ATOM 0 HG23 VAL A 31 1.277 10.433 1.658 1.00 51.32 H new ATOM 468 N ALA A 32 1.473 8.613 -2.467 1.00 63.31 N ATOM 469 CA ALA A 32 1.416 8.253 -3.875 1.00 71.14 C ATOM 470 C ALA A 32 2.241 7.002 -4.152 1.00 40.44 C ATOM 471 O ALA A 32 1.870 6.183 -4.988 1.00 53.35 O ATOM 472 CB ALA A 32 1.897 9.407 -4.741 1.00 44.15 C ATOM 0 H ALA A 32 1.919 9.511 -2.280 1.00 63.31 H new ATOM 0 HA ALA A 32 0.377 8.038 -4.126 1.00 71.14 H new ATOM 0 HB1 ALA A 32 1.847 9.119 -5.791 1.00 44.15 H new ATOM 0 HB2 ALA A 32 1.263 10.277 -4.573 1.00 44.15 H new ATOM 0 HB3 ALA A 32 2.926 9.653 -4.481 1.00 44.15 H new ATOM 478 N GLU A 33 3.350 6.853 -3.432 1.00 20.45 N ATOM 479 CA GLU A 33 4.229 5.696 -3.599 1.00 44.51 C ATOM 480 C GLU A 33 3.492 4.406 -3.260 1.00 54.41 C ATOM 481 O GLU A 33 3.635 3.396 -3.951 1.00 11.42 O ATOM 482 CB GLU A 33 5.459 5.820 -2.704 1.00 33.40 C ATOM 483 CG GLU A 33 6.300 7.056 -2.965 1.00 14.42 C ATOM 484 CD GLU A 33 6.958 7.055 -4.325 1.00 62.20 C ATOM 485 OE1 GLU A 33 7.591 6.039 -4.685 1.00 14.33 O ATOM 486 OE2 GLU A 33 6.888 8.093 -5.016 1.00 24.12 O ATOM 0 H GLU A 33 3.663 7.519 -2.726 1.00 20.45 H new ATOM 0 HA GLU A 33 4.544 5.667 -4.642 1.00 44.51 H new ATOM 0 HB2 GLU A 33 5.137 5.827 -1.663 1.00 33.40 H new ATOM 0 HB3 GLU A 33 6.082 4.936 -2.838 1.00 33.40 H new ATOM 0 HG2 GLU A 33 5.670 7.941 -2.874 1.00 14.42 H new ATOM 0 HG3 GLU A 33 7.070 7.132 -2.197 1.00 14.42 H new ATOM 493 N LEU A 34 2.705 4.446 -2.191 1.00 52.01 N ATOM 494 CA LEU A 34 1.914 3.295 -1.784 1.00 51.44 C ATOM 495 C LEU A 34 0.827 3.013 -2.815 1.00 63.15 C ATOM 496 O LEU A 34 0.540 1.859 -3.136 1.00 63.00 O ATOM 497 CB LEU A 34 1.288 3.540 -0.409 1.00 52.12 C ATOM 498 CG LEU A 34 2.283 3.839 0.716 1.00 54.44 C ATOM 499 CD1 LEU A 34 1.549 4.077 2.027 1.00 44.02 C ATOM 500 CD2 LEU A 34 3.284 2.704 0.862 1.00 21.00 C ATOM 0 H LEU A 34 2.599 5.264 -1.591 1.00 52.01 H new ATOM 0 HA LEU A 34 2.569 2.426 -1.719 1.00 51.44 H new ATOM 0 HB2 LEU A 34 0.592 4.375 -0.488 1.00 52.12 H new ATOM 0 HB3 LEU A 34 0.704 2.663 -0.132 1.00 52.12 H new ATOM 0 HG LEU A 34 2.830 4.746 0.458 1.00 54.44 H new ATOM 0 HD11 LEU A 34 2.272 4.288 2.815 1.00 44.02 H new ATOM 0 HD12 LEU A 34 0.874 4.926 1.917 1.00 44.02 H new ATOM 0 HD13 LEU A 34 0.975 3.188 2.289 1.00 44.02 H new ATOM 0 HD21 LEU A 34 3.982 2.936 1.666 1.00 21.00 H new ATOM 0 HD22 LEU A 34 2.755 1.780 1.096 1.00 21.00 H new ATOM 0 HD23 LEU A 34 3.834 2.581 -0.071 1.00 21.00 H new ATOM 512 N LYS A 35 0.244 4.082 -3.350 1.00 13.30 N ATOM 513 CA LYS A 35 -0.776 3.963 -4.388 1.00 21.22 C ATOM 514 C LYS A 35 -0.201 3.321 -5.648 1.00 13.54 C ATOM 515 O LYS A 35 -0.912 2.635 -6.382 1.00 13.43 O ATOM 516 CB LYS A 35 -1.367 5.337 -4.717 1.00 4.34 C ATOM 517 CG LYS A 35 -2.160 5.946 -3.573 1.00 5.34 C ATOM 518 CD LYS A 35 -2.698 7.323 -3.924 1.00 61.24 C ATOM 519 CE LYS A 35 -3.625 7.844 -2.838 1.00 44.45 C ATOM 520 NZ LYS A 35 -4.183 9.182 -3.165 1.00 23.21 N ATOM 0 H LYS A 35 0.461 5.042 -3.082 1.00 13.30 H new ATOM 0 HA LYS A 35 -1.570 3.320 -4.009 1.00 21.22 H new ATOM 0 HB2 LYS A 35 -0.559 6.015 -4.990 1.00 4.34 H new ATOM 0 HB3 LYS A 35 -2.014 5.246 -5.589 1.00 4.34 H new ATOM 0 HG2 LYS A 35 -2.989 5.287 -3.316 1.00 5.34 H new ATOM 0 HG3 LYS A 35 -1.525 6.019 -2.690 1.00 5.34 H new ATOM 0 HD2 LYS A 35 -1.868 8.016 -4.061 1.00 61.24 H new ATOM 0 HD3 LYS A 35 -3.234 7.276 -4.872 1.00 61.24 H new ATOM 0 HE2 LYS A 35 -4.442 7.138 -2.692 1.00 44.45 H new ATOM 0 HE3 LYS A 35 -3.081 7.901 -1.895 1.00 44.45 H new ATOM 0 HZ1 LYS A 35 -4.808 9.495 -2.395 1.00 23.21 H new ATOM 0 HZ2 LYS A 35 -3.406 9.864 -3.279 1.00 23.21 H new ATOM 0 HZ3 LYS A 35 -4.726 9.125 -4.050 1.00 23.21 H new ATOM 534 N GLN A 36 1.089 3.541 -5.887 1.00 70.03 N ATOM 535 CA GLN A 36 1.773 2.933 -7.023 1.00 2.40 C ATOM 536 C GLN A 36 1.726 1.412 -6.911 1.00 13.05 C ATOM 537 O GLN A 36 1.374 0.724 -7.866 1.00 75.21 O ATOM 538 CB GLN A 36 3.225 3.412 -7.102 1.00 64.03 C ATOM 539 CG GLN A 36 3.359 4.906 -7.353 1.00 11.23 C ATOM 540 CD GLN A 36 2.865 5.322 -8.725 1.00 75.44 C ATOM 541 OE1 GLN A 36 2.313 6.410 -8.897 1.00 42.42 O ATOM 542 NE2 GLN A 36 3.103 4.484 -9.718 1.00 72.12 N ATOM 0 H GLN A 36 1.682 4.136 -5.308 1.00 70.03 H new ATOM 0 HA GLN A 36 1.261 3.238 -7.936 1.00 2.40 H new ATOM 0 HB2 GLN A 36 3.733 3.161 -6.171 1.00 64.03 H new ATOM 0 HB3 GLN A 36 3.735 2.871 -7.899 1.00 64.03 H new ATOM 0 HG2 GLN A 36 2.799 5.449 -6.591 1.00 11.23 H new ATOM 0 HG3 GLN A 36 4.405 5.195 -7.246 1.00 11.23 H new ATOM 0 HE21 GLN A 36 3.563 3.592 -9.534 1.00 72.12 H new ATOM 0 HE22 GLN A 36 2.827 4.729 -10.669 1.00 72.12 H new ATOM 551 N GLU A 37 2.063 0.901 -5.732 1.00 63.14 N ATOM 552 CA GLU A 37 2.026 -0.537 -5.481 1.00 54.51 C ATOM 553 C GLU A 37 0.605 -1.065 -5.609 1.00 23.14 C ATOM 554 O GLU A 37 0.373 -2.113 -6.208 1.00 61.14 O ATOM 555 CB GLU A 37 2.565 -0.859 -4.086 1.00 25.10 C ATOM 556 CG GLU A 37 4.040 -0.544 -3.911 1.00 24.50 C ATOM 557 CD GLU A 37 4.910 -1.286 -4.904 1.00 15.25 C ATOM 558 OE1 GLU A 37 4.898 -2.536 -4.896 1.00 40.13 O ATOM 559 OE2 GLU A 37 5.610 -0.622 -5.696 1.00 64.11 O ATOM 0 H GLU A 37 2.365 1.460 -4.934 1.00 63.14 H new ATOM 0 HA GLU A 37 2.658 -1.022 -6.225 1.00 54.51 H new ATOM 0 HB2 GLU A 37 1.993 -0.298 -3.347 1.00 25.10 H new ATOM 0 HB3 GLU A 37 2.402 -1.917 -3.879 1.00 25.10 H new ATOM 0 HG2 GLU A 37 4.196 0.529 -4.026 1.00 24.50 H new ATOM 0 HG3 GLU A 37 4.347 -0.804 -2.898 1.00 24.50 H new ATOM 566 N LEU A 38 -0.337 -0.322 -5.043 1.00 20.43 N ATOM 567 CA LEU A 38 -1.741 -0.702 -5.067 1.00 32.04 C ATOM 568 C LEU A 38 -2.245 -0.888 -6.495 1.00 23.23 C ATOM 569 O LEU A 38 -2.718 -1.964 -6.856 1.00 12.24 O ATOM 570 CB LEU A 38 -2.587 0.351 -4.349 1.00 13.44 C ATOM 571 CG LEU A 38 -2.328 0.485 -2.848 1.00 12.12 C ATOM 572 CD1 LEU A 38 -3.039 1.704 -2.296 1.00 65.10 C ATOM 573 CD2 LEU A 38 -2.783 -0.765 -2.109 1.00 22.22 C ATOM 0 H LEU A 38 -0.150 0.555 -4.558 1.00 20.43 H new ATOM 0 HA LEU A 38 -1.835 -1.656 -4.548 1.00 32.04 H new ATOM 0 HB2 LEU A 38 -2.410 1.318 -4.819 1.00 13.44 H new ATOM 0 HB3 LEU A 38 -3.640 0.112 -4.499 1.00 13.44 H new ATOM 0 HG LEU A 38 -1.255 0.605 -2.697 1.00 12.12 H new ATOM 0 HD11 LEU A 38 -2.845 1.785 -1.227 1.00 65.10 H new ATOM 0 HD12 LEU A 38 -2.673 2.598 -2.800 1.00 65.10 H new ATOM 0 HD13 LEU A 38 -4.112 1.607 -2.464 1.00 65.10 H new ATOM 0 HD21 LEU A 38 -2.589 -0.648 -1.043 1.00 22.22 H new ATOM 0 HD22 LEU A 38 -3.851 -0.914 -2.270 1.00 22.22 H new ATOM 0 HD23 LEU A 38 -2.235 -1.629 -2.485 1.00 22.22 H new ATOM 585 N LYS A 39 -2.117 0.149 -7.313 1.00 11.41 N ATOM 586 CA LYS A 39 -2.668 0.119 -8.665 1.00 40.13 C ATOM 587 C LYS A 39 -1.971 -0.930 -9.535 1.00 53.44 C ATOM 588 O LYS A 39 -2.604 -1.548 -10.389 1.00 12.44 O ATOM 589 CB LYS A 39 -2.584 1.509 -9.308 1.00 22.43 C ATOM 590 CG LYS A 39 -1.170 2.045 -9.455 1.00 13.13 C ATOM 591 CD LYS A 39 -1.175 3.510 -9.863 1.00 73.22 C ATOM 592 CE LYS A 39 -1.863 3.718 -11.203 1.00 1.14 C ATOM 593 NZ LYS A 39 -1.958 5.160 -11.550 1.00 35.23 N ATOM 0 H LYS A 39 -1.640 1.017 -7.068 1.00 11.41 H new ATOM 0 HA LYS A 39 -3.717 -0.167 -8.592 1.00 40.13 H new ATOM 0 HB2 LYS A 39 -3.049 1.470 -10.293 1.00 22.43 H new ATOM 0 HB3 LYS A 39 -3.165 2.210 -8.708 1.00 22.43 H new ATOM 0 HG2 LYS A 39 -0.635 1.929 -8.512 1.00 13.13 H new ATOM 0 HG3 LYS A 39 -0.632 1.459 -10.201 1.00 13.13 H new ATOM 0 HD2 LYS A 39 -1.682 4.099 -9.098 1.00 73.22 H new ATOM 0 HD3 LYS A 39 -0.150 3.876 -9.920 1.00 73.22 H new ATOM 0 HE2 LYS A 39 -1.311 3.191 -11.982 1.00 1.14 H new ATOM 0 HE3 LYS A 39 -2.862 3.284 -11.171 1.00 1.14 H new ATOM 0 HZ1 LYS A 39 -2.432 5.265 -12.470 1.00 35.23 H new ATOM 0 HZ2 LYS A 39 -2.505 5.658 -10.819 1.00 35.23 H new ATOM 0 HZ3 LYS A 39 -1.003 5.568 -11.605 1.00 35.23 H new ATOM 607 N LEU A 40 -0.680 -1.153 -9.297 1.00 3.10 N ATOM 608 CA LEU A 40 0.077 -2.132 -10.073 1.00 52.25 C ATOM 609 C LEU A 40 -0.330 -3.557 -9.709 1.00 54.42 C ATOM 610 O LEU A 40 -0.248 -4.464 -10.538 1.00 13.33 O ATOM 611 CB LEU A 40 1.586 -1.952 -9.860 1.00 74.10 C ATOM 612 CG LEU A 40 2.172 -0.651 -10.412 1.00 23.51 C ATOM 613 CD1 LEU A 40 3.661 -0.573 -10.115 1.00 71.45 C ATOM 614 CD2 LEU A 40 1.917 -0.545 -11.910 1.00 51.42 C ATOM 0 H LEU A 40 -0.139 -0.672 -8.578 1.00 3.10 H new ATOM 0 HA LEU A 40 -0.153 -1.963 -11.125 1.00 52.25 H new ATOM 0 HB2 LEU A 40 1.794 -2.000 -8.791 1.00 74.10 H new ATOM 0 HB3 LEU A 40 2.105 -2.791 -10.324 1.00 74.10 H new ATOM 0 HG LEU A 40 1.679 0.188 -9.921 1.00 23.51 H new ATOM 0 HD11 LEU A 40 4.063 0.358 -10.514 1.00 71.45 H new ATOM 0 HD12 LEU A 40 3.819 -0.604 -9.037 1.00 71.45 H new ATOM 0 HD13 LEU A 40 4.170 -1.417 -10.581 1.00 71.45 H new ATOM 0 HD21 LEU A 40 2.340 0.386 -12.286 1.00 51.42 H new ATOM 0 HD22 LEU A 40 2.384 -1.388 -12.419 1.00 51.42 H new ATOM 0 HD23 LEU A 40 0.843 -0.557 -12.098 1.00 51.42 H new ATOM 626 N ARG A 41 -0.781 -3.750 -8.474 1.00 72.04 N ATOM 627 CA ARG A 41 -1.171 -5.074 -8.004 1.00 22.01 C ATOM 628 C ARG A 41 -2.692 -5.209 -7.962 1.00 64.04 C ATOM 629 O ARG A 41 -3.223 -6.140 -7.355 1.00 4.14 O ATOM 630 CB ARG A 41 -0.584 -5.339 -6.615 1.00 65.51 C ATOM 631 CG ARG A 41 0.926 -5.170 -6.540 1.00 31.11 C ATOM 632 CD ARG A 41 1.454 -5.485 -5.148 1.00 5.32 C ATOM 633 NE ARG A 41 2.812 -4.986 -4.945 1.00 21.20 N ATOM 634 CZ ARG A 41 3.808 -5.697 -4.420 1.00 15.23 C ATOM 635 NH1 ARG A 41 3.647 -6.985 -4.131 1.00 43.23 N ATOM 636 NH2 ARG A 41 4.979 -5.115 -4.202 1.00 13.11 N ATOM 0 H ARG A 41 -0.885 -3.008 -7.782 1.00 72.04 H new ATOM 0 HA ARG A 41 -0.777 -5.812 -8.703 1.00 22.01 H new ATOM 0 HB2 ARG A 41 -1.051 -4.663 -5.899 1.00 65.51 H new ATOM 0 HB3 ARG A 41 -0.842 -6.353 -6.310 1.00 65.51 H new ATOM 0 HG2 ARG A 41 1.403 -5.826 -7.268 1.00 31.11 H new ATOM 0 HG3 ARG A 41 1.193 -4.148 -6.809 1.00 31.11 H new ATOM 0 HD2 ARG A 41 0.792 -5.045 -4.402 1.00 5.32 H new ATOM 0 HD3 ARG A 41 1.438 -6.564 -4.991 1.00 5.32 H new ATOM 0 HE ARG A 41 3.011 -4.026 -5.225 1.00 21.20 H new ATOM 0 HH11 ARG A 41 2.752 -7.440 -4.311 1.00 43.23 H new ATOM 0 HH12 ARG A 41 4.418 -7.518 -3.729 1.00 43.23 H new ATOM 0 HH21 ARG A 41 5.111 -4.131 -4.436 1.00 13.11 H new ATOM 0 HH22 ARG A 41 5.748 -5.651 -3.800 1.00 13.11 H new ATOM 650 N SER A 42 -3.381 -4.270 -8.613 1.00 21.23 N ATOM 651 CA SER A 42 -4.844 -4.270 -8.683 1.00 50.21 C ATOM 652 C SER A 42 -5.471 -4.099 -7.295 1.00 30.23 C ATOM 653 O SER A 42 -6.012 -5.045 -6.714 1.00 45.40 O ATOM 654 CB SER A 42 -5.347 -5.551 -9.355 1.00 15.43 C ATOM 655 OG SER A 42 -4.713 -5.740 -10.612 1.00 65.10 O ATOM 0 H SER A 42 -2.943 -3.491 -9.105 1.00 21.23 H new ATOM 0 HA SER A 42 -5.151 -3.417 -9.288 1.00 50.21 H new ATOM 0 HB2 SER A 42 -5.150 -6.407 -8.710 1.00 15.43 H new ATOM 0 HB3 SER A 42 -6.427 -5.496 -9.491 1.00 15.43 H new ATOM 0 HG SER A 42 -5.046 -6.564 -11.026 1.00 65.10 H new ATOM 661 N LEU A 43 -5.381 -2.885 -6.772 1.00 72.14 N ATOM 662 CA LEU A 43 -5.894 -2.560 -5.447 1.00 74.21 C ATOM 663 C LEU A 43 -6.491 -1.155 -5.443 1.00 61.33 C ATOM 664 O LEU A 43 -6.147 -0.331 -6.296 1.00 42.42 O ATOM 665 CB LEU A 43 -4.762 -2.643 -4.414 1.00 61.34 C ATOM 666 CG LEU A 43 -4.284 -4.055 -4.070 1.00 3.02 C ATOM 667 CD1 LEU A 43 -2.865 -4.018 -3.525 1.00 43.14 C ATOM 668 CD2 LEU A 43 -5.217 -4.688 -3.051 1.00 23.50 C ATOM 0 H LEU A 43 -4.950 -2.096 -7.254 1.00 72.14 H new ATOM 0 HA LEU A 43 -6.673 -3.277 -5.187 1.00 74.21 H new ATOM 0 HB2 LEU A 43 -3.912 -2.071 -4.786 1.00 61.34 H new ATOM 0 HB3 LEU A 43 -5.095 -2.158 -3.497 1.00 61.34 H new ATOM 0 HG LEU A 43 -4.292 -4.655 -4.980 1.00 3.02 H new ATOM 0 HD11 LEU A 43 -2.541 -5.031 -3.285 1.00 43.14 H new ATOM 0 HD12 LEU A 43 -2.198 -3.591 -4.274 1.00 43.14 H new ATOM 0 HD13 LEU A 43 -2.837 -3.405 -2.624 1.00 43.14 H new ATOM 0 HD21 LEU A 43 -4.868 -5.693 -2.813 1.00 23.50 H new ATOM 0 HD22 LEU A 43 -5.229 -4.084 -2.144 1.00 23.50 H new ATOM 0 HD23 LEU A 43 -6.224 -4.742 -3.464 1.00 23.50 H new ATOM 680 N PRO A 44 -7.410 -0.865 -4.504 1.00 14.24 N ATOM 681 CA PRO A 44 -7.983 0.477 -4.347 1.00 1.23 C ATOM 682 C PRO A 44 -6.938 1.485 -3.881 1.00 14.20 C ATOM 683 O PRO A 44 -6.237 1.253 -2.895 1.00 5.11 O ATOM 684 CB PRO A 44 -9.067 0.299 -3.273 1.00 42.23 C ATOM 685 CG PRO A 44 -9.280 -1.172 -3.160 1.00 22.14 C ATOM 686 CD PRO A 44 -7.974 -1.813 -3.534 1.00 35.35 C ATOM 0 HA PRO A 44 -8.371 0.864 -5.289 1.00 1.23 H new ATOM 0 HB2 PRO A 44 -8.749 0.724 -2.321 1.00 42.23 H new ATOM 0 HB3 PRO A 44 -9.988 0.808 -3.557 1.00 42.23 H new ATOM 0 HG2 PRO A 44 -9.573 -1.447 -2.147 1.00 22.14 H new ATOM 0 HG3 PRO A 44 -10.080 -1.502 -3.823 1.00 22.14 H new ATOM 0 HD2 PRO A 44 -7.324 -1.940 -2.668 1.00 35.35 H new ATOM 0 HD3 PRO A 44 -8.119 -2.801 -3.972 1.00 35.35 H new ATOM 694 N VAL A 45 -6.841 2.603 -4.586 1.00 41.32 N ATOM 695 CA VAL A 45 -5.822 3.601 -4.291 1.00 22.44 C ATOM 696 C VAL A 45 -6.393 4.749 -3.467 1.00 1.45 C ATOM 697 O VAL A 45 -5.659 5.623 -3.012 1.00 61.44 O ATOM 698 CB VAL A 45 -5.190 4.169 -5.581 1.00 11.24 C ATOM 699 CG1 VAL A 45 -4.465 3.072 -6.347 1.00 12.14 C ATOM 700 CG2 VAL A 45 -6.245 4.827 -6.461 1.00 42.31 C ATOM 0 H VAL A 45 -7.454 2.842 -5.365 1.00 41.32 H new ATOM 0 HA VAL A 45 -5.049 3.095 -3.713 1.00 22.44 H new ATOM 0 HB VAL A 45 -4.465 4.931 -5.296 1.00 11.24 H new ATOM 0 HG11 VAL A 45 -4.026 3.490 -7.253 1.00 12.14 H new ATOM 0 HG12 VAL A 45 -3.677 2.652 -5.722 1.00 12.14 H new ATOM 0 HG13 VAL A 45 -5.172 2.287 -6.615 1.00 12.14 H new ATOM 0 HG21 VAL A 45 -5.774 5.219 -7.363 1.00 42.31 H new ATOM 0 HG22 VAL A 45 -7.000 4.091 -6.737 1.00 42.31 H new ATOM 0 HG23 VAL A 45 -6.717 5.643 -5.914 1.00 42.31 H new ATOM 710 N SER A 46 -7.705 4.748 -3.280 1.00 33.21 N ATOM 711 CA SER A 46 -8.357 5.799 -2.517 1.00 35.42 C ATOM 712 C SER A 46 -8.133 5.584 -1.023 1.00 72.52 C ATOM 713 O SER A 46 -8.351 4.487 -0.503 1.00 42.44 O ATOM 714 CB SER A 46 -9.857 5.835 -2.827 1.00 2.31 C ATOM 715 OG SER A 46 -10.495 6.940 -2.203 1.00 62.34 O ATOM 0 H SER A 46 -8.335 4.034 -3.645 1.00 33.21 H new ATOM 0 HA SER A 46 -7.920 6.756 -2.803 1.00 35.42 H new ATOM 0 HB2 SER A 46 -10.005 5.891 -3.906 1.00 2.31 H new ATOM 0 HB3 SER A 46 -10.321 4.908 -2.489 1.00 2.31 H new ATOM 0 HG SER A 46 -11.450 6.933 -2.423 1.00 62.34 H new ATOM 721 N GLY A 47 -7.688 6.628 -0.343 1.00 24.24 N ATOM 722 CA GLY A 47 -7.461 6.543 1.086 1.00 44.22 C ATOM 723 C GLY A 47 -6.366 7.478 1.553 1.00 31.23 C ATOM 724 O GLY A 47 -5.983 8.406 0.838 1.00 60.54 O ATOM 0 H GLY A 47 -7.479 7.537 -0.756 1.00 24.24 H new ATOM 0 HA2 GLY A 47 -8.386 6.779 1.613 1.00 44.22 H new ATOM 0 HA3 GLY A 47 -7.197 5.519 1.349 1.00 44.22 H new ATOM 728 N THR A 48 -5.870 7.238 2.754 1.00 25.22 N ATOM 729 CA THR A 48 -4.811 8.048 3.330 1.00 14.33 C ATOM 730 C THR A 48 -3.549 7.216 3.527 1.00 65.15 C ATOM 731 O THR A 48 -3.567 6.006 3.298 1.00 13.53 O ATOM 732 CB THR A 48 -5.248 8.628 4.687 1.00 23.22 C ATOM 733 OG1 THR A 48 -5.818 7.587 5.496 1.00 62.15 O ATOM 734 CG2 THR A 48 -6.262 9.748 4.499 1.00 11.35 C ATOM 0 H THR A 48 -6.189 6.479 3.356 1.00 25.22 H new ATOM 0 HA THR A 48 -4.603 8.865 2.639 1.00 14.33 H new ATOM 0 HB THR A 48 -4.370 9.040 5.185 1.00 23.22 H new ATOM 0 HG1 THR A 48 -6.094 7.958 6.360 1.00 62.15 H new ATOM 0 HG21 THR A 48 -6.555 10.141 5.473 1.00 11.35 H new ATOM 0 HG22 THR A 48 -5.817 10.546 3.905 1.00 11.35 H new ATOM 0 HG23 THR A 48 -7.141 9.360 3.985 1.00 11.35 H new ATOM 742 N LYS A 49 -2.469 7.866 3.953 1.00 60.24 N ATOM 743 CA LYS A 49 -1.199 7.192 4.220 1.00 72.24 C ATOM 744 C LYS A 49 -1.403 5.949 5.087 1.00 35.31 C ATOM 745 O LYS A 49 -1.041 4.842 4.693 1.00 12.41 O ATOM 746 CB LYS A 49 -0.234 8.160 4.914 1.00 52.25 C ATOM 747 CG LYS A 49 1.117 7.548 5.253 1.00 31.32 C ATOM 748 CD LYS A 49 1.885 7.142 4.005 1.00 10.25 C ATOM 749 CE LYS A 49 3.266 6.599 4.347 1.00 4.54 C ATOM 750 NZ LYS A 49 4.102 7.603 5.061 1.00 53.33 N ATOM 0 H LYS A 49 -2.448 8.872 4.123 1.00 60.24 H new ATOM 0 HA LYS A 49 -0.775 6.874 3.267 1.00 72.24 H new ATOM 0 HB2 LYS A 49 -0.078 9.026 4.270 1.00 52.25 H new ATOM 0 HB3 LYS A 49 -0.697 8.524 5.831 1.00 52.25 H new ATOM 0 HG2 LYS A 49 1.707 8.264 5.825 1.00 31.32 H new ATOM 0 HG3 LYS A 49 0.971 6.675 5.889 1.00 31.32 H new ATOM 0 HD2 LYS A 49 1.321 6.385 3.460 1.00 10.25 H new ATOM 0 HD3 LYS A 49 1.986 8.002 3.343 1.00 10.25 H new ATOM 0 HE2 LYS A 49 3.162 5.708 4.967 1.00 4.54 H new ATOM 0 HE3 LYS A 49 3.771 6.293 3.431 1.00 4.54 H new ATOM 0 HZ1 LYS A 49 5.055 7.216 5.214 1.00 53.33 H new ATOM 0 HZ2 LYS A 49 4.168 8.469 4.489 1.00 53.33 H new ATOM 0 HZ3 LYS A 49 3.668 7.826 5.979 1.00 53.33 H new ATOM 764 N THR A 50 -2.009 6.140 6.250 1.00 72.23 N ATOM 765 CA THR A 50 -2.220 5.057 7.201 1.00 24.11 C ATOM 766 C THR A 50 -3.125 3.969 6.616 1.00 64.03 C ATOM 767 O THR A 50 -2.895 2.776 6.826 1.00 71.52 O ATOM 768 CB THR A 50 -2.831 5.603 8.503 1.00 4.00 C ATOM 769 OG1 THR A 50 -2.135 6.797 8.891 1.00 12.21 O ATOM 770 CG2 THR A 50 -2.741 4.576 9.622 1.00 44.52 C ATOM 0 H THR A 50 -2.366 7.044 6.560 1.00 72.23 H new ATOM 0 HA THR A 50 -1.250 4.611 7.418 1.00 24.11 H new ATOM 0 HB THR A 50 -3.883 5.825 8.325 1.00 4.00 H new ATOM 0 HG1 THR A 50 -2.524 7.148 9.719 1.00 12.21 H new ATOM 0 HG21 THR A 50 -3.180 4.988 10.530 1.00 44.52 H new ATOM 0 HG22 THR A 50 -3.283 3.675 9.334 1.00 44.52 H new ATOM 0 HG23 THR A 50 -1.696 4.328 9.805 1.00 44.52 H new ATOM 778 N GLU A 51 -4.142 4.387 5.864 1.00 10.31 N ATOM 779 CA GLU A 51 -5.066 3.455 5.229 1.00 50.31 C ATOM 780 C GLU A 51 -4.322 2.518 4.283 1.00 2.30 C ATOM 781 O GLU A 51 -4.506 1.300 4.325 1.00 1.44 O ATOM 782 CB GLU A 51 -6.140 4.225 4.455 1.00 43.43 C ATOM 783 CG GLU A 51 -7.560 3.952 4.921 1.00 40.52 C ATOM 784 CD GLU A 51 -8.003 2.522 4.678 1.00 32.14 C ATOM 785 OE1 GLU A 51 -8.430 2.210 3.547 1.00 41.33 O ATOM 786 OE2 GLU A 51 -7.934 1.706 5.621 1.00 23.40 O ATOM 0 H GLU A 51 -4.346 5.369 5.680 1.00 10.31 H new ATOM 0 HA GLU A 51 -5.541 2.859 6.008 1.00 50.31 H new ATOM 0 HB2 GLU A 51 -5.940 5.293 4.543 1.00 43.43 H new ATOM 0 HB3 GLU A 51 -6.062 3.972 3.398 1.00 43.43 H new ATOM 0 HG2 GLU A 51 -7.635 4.173 5.986 1.00 40.52 H new ATOM 0 HG3 GLU A 51 -8.241 4.629 4.406 1.00 40.52 H new ATOM 793 N LEU A 52 -3.461 3.093 3.455 1.00 3.30 N ATOM 794 CA LEU A 52 -2.758 2.333 2.432 1.00 53.12 C ATOM 795 C LEU A 52 -1.738 1.381 3.051 1.00 1.23 C ATOM 796 O LEU A 52 -1.572 0.254 2.584 1.00 22.41 O ATOM 797 CB LEU A 52 -2.065 3.279 1.451 1.00 33.44 C ATOM 798 CG LEU A 52 -2.951 4.393 0.881 1.00 13.24 C ATOM 799 CD1 LEU A 52 -2.186 5.206 -0.146 1.00 34.21 C ATOM 800 CD2 LEU A 52 -4.223 3.824 0.269 1.00 51.42 C ATOM 0 H LEU A 52 -3.232 4.087 3.472 1.00 3.30 H new ATOM 0 HA LEU A 52 -3.494 1.736 1.894 1.00 53.12 H new ATOM 0 HB2 LEU A 52 -1.212 3.736 1.953 1.00 33.44 H new ATOM 0 HB3 LEU A 52 -1.670 2.691 0.622 1.00 33.44 H new ATOM 0 HG LEU A 52 -3.237 5.049 1.703 1.00 13.24 H new ATOM 0 HD11 LEU A 52 -2.830 5.992 -0.540 1.00 34.21 H new ATOM 0 HD12 LEU A 52 -1.311 5.655 0.324 1.00 34.21 H new ATOM 0 HD13 LEU A 52 -1.867 4.556 -0.960 1.00 34.21 H new ATOM 0 HD21 LEU A 52 -4.831 4.637 -0.127 1.00 51.42 H new ATOM 0 HD22 LEU A 52 -3.964 3.139 -0.538 1.00 51.42 H new ATOM 0 HD23 LEU A 52 -4.786 3.288 1.033 1.00 51.42 H new ATOM 812 N ILE A 53 -1.066 1.835 4.107 1.00 60.54 N ATOM 813 CA ILE A 53 -0.078 1.009 4.800 1.00 24.11 C ATOM 814 C ILE A 53 -0.712 -0.287 5.300 1.00 40.32 C ATOM 815 O ILE A 53 -0.226 -1.381 5.010 1.00 75.40 O ATOM 816 CB ILE A 53 0.560 1.752 5.998 1.00 54.50 C ATOM 817 CG1 ILE A 53 1.298 3.003 5.517 1.00 72.32 C ATOM 818 CG2 ILE A 53 1.510 0.830 6.749 1.00 23.24 C ATOM 819 CD1 ILE A 53 1.870 3.843 6.641 1.00 12.11 C ATOM 0 H ILE A 53 -1.187 2.768 4.501 1.00 60.54 H new ATOM 0 HA ILE A 53 0.705 0.783 4.076 1.00 24.11 H new ATOM 0 HB ILE A 53 -0.234 2.059 6.679 1.00 54.50 H new ATOM 0 HG12 ILE A 53 2.107 2.703 4.851 1.00 72.32 H new ATOM 0 HG13 ILE A 53 0.613 3.615 4.930 1.00 72.32 H new ATOM 0 HG21 ILE A 53 1.951 1.367 7.589 1.00 23.24 H new ATOM 0 HG22 ILE A 53 0.960 -0.035 7.120 1.00 23.24 H new ATOM 0 HG23 ILE A 53 2.301 0.496 6.077 1.00 23.24 H new ATOM 0 HD11 ILE A 53 2.378 4.712 6.223 1.00 12.11 H new ATOM 0 HD12 ILE A 53 1.063 4.174 7.295 1.00 12.11 H new ATOM 0 HD13 ILE A 53 2.581 3.248 7.215 1.00 12.11 H new ATOM 831 N GLU A 54 -1.808 -0.151 6.034 1.00 70.31 N ATOM 832 CA GLU A 54 -2.509 -1.303 6.585 1.00 63.51 C ATOM 833 C GLU A 54 -3.059 -2.188 5.470 1.00 64.02 C ATOM 834 O GLU A 54 -3.051 -3.416 5.574 1.00 50.24 O ATOM 835 CB GLU A 54 -3.649 -0.844 7.493 1.00 41.13 C ATOM 836 CG GLU A 54 -3.192 0.017 8.660 1.00 60.10 C ATOM 837 CD GLU A 54 -2.344 -0.748 9.652 1.00 32.34 C ATOM 838 OE1 GLU A 54 -1.110 -0.800 9.475 1.00 64.01 O ATOM 839 OE2 GLU A 54 -2.913 -1.298 10.621 1.00 71.52 O ATOM 0 H GLU A 54 -2.232 0.748 6.262 1.00 70.31 H new ATOM 0 HA GLU A 54 -1.797 -1.885 7.171 1.00 63.51 H new ATOM 0 HB2 GLU A 54 -4.371 -0.283 6.900 1.00 41.13 H new ATOM 0 HB3 GLU A 54 -4.168 -1.720 7.881 1.00 41.13 H new ATOM 0 HG2 GLU A 54 -2.623 0.865 8.280 1.00 60.10 H new ATOM 0 HG3 GLU A 54 -4.065 0.422 9.171 1.00 60.10 H new ATOM 846 N ARG A 55 -3.516 -1.556 4.397 1.00 4.54 N ATOM 847 CA ARG A 55 -4.102 -2.275 3.274 1.00 11.20 C ATOM 848 C ARG A 55 -3.059 -3.147 2.582 1.00 24.12 C ATOM 849 O ARG A 55 -3.344 -4.282 2.203 1.00 33.35 O ATOM 850 CB ARG A 55 -4.722 -1.288 2.286 1.00 71.14 C ATOM 851 CG ARG A 55 -5.516 -1.956 1.178 1.00 74.41 C ATOM 852 CD ARG A 55 -6.485 -0.981 0.527 1.00 10.42 C ATOM 853 NE ARG A 55 -7.361 -0.349 1.517 1.00 21.54 N ATOM 854 CZ ARG A 55 -8.445 -0.923 2.039 1.00 33.42 C ATOM 855 NH1 ARG A 55 -8.835 -2.128 1.630 1.00 1.44 N ATOM 856 NH2 ARG A 55 -9.142 -0.282 2.965 1.00 44.02 N ATOM 0 H ARG A 55 -3.492 -0.543 4.281 1.00 4.54 H new ATOM 0 HA ARG A 55 -4.886 -2.930 3.654 1.00 11.20 H new ATOM 0 HB2 ARG A 55 -5.375 -0.605 2.829 1.00 71.14 H new ATOM 0 HB3 ARG A 55 -3.930 -0.685 1.842 1.00 71.14 H new ATOM 0 HG2 ARG A 55 -4.833 -2.350 0.425 1.00 74.41 H new ATOM 0 HG3 ARG A 55 -6.068 -2.804 1.584 1.00 74.41 H new ATOM 0 HD2 ARG A 55 -5.925 -0.213 -0.007 1.00 10.42 H new ATOM 0 HD3 ARG A 55 -7.090 -1.507 -0.212 1.00 10.42 H new ATOM 0 HE ARG A 55 -7.126 0.594 1.828 1.00 21.54 H new ATOM 0 HH11 ARG A 55 -8.303 -2.620 0.912 1.00 1.44 H new ATOM 0 HH12 ARG A 55 -9.666 -2.560 2.035 1.00 1.44 H new ATOM 0 HH21 ARG A 55 -8.848 0.645 3.274 1.00 44.02 H new ATOM 0 HH22 ARG A 55 -9.973 -0.715 3.369 1.00 44.02 H new ATOM 870 N LEU A 56 -1.850 -2.621 2.433 1.00 21.33 N ATOM 871 CA LEU A 56 -0.756 -3.383 1.847 1.00 1.53 C ATOM 872 C LEU A 56 -0.397 -4.574 2.729 1.00 54.14 C ATOM 873 O LEU A 56 -0.173 -5.680 2.234 1.00 14.34 O ATOM 874 CB LEU A 56 0.472 -2.491 1.642 1.00 22.51 C ATOM 875 CG LEU A 56 0.370 -1.492 0.489 1.00 2.21 C ATOM 876 CD1 LEU A 56 1.579 -0.568 0.479 1.00 10.14 C ATOM 877 CD2 LEU A 56 0.260 -2.229 -0.837 1.00 45.14 C ATOM 0 H LEU A 56 -1.603 -1.671 2.710 1.00 21.33 H new ATOM 0 HA LEU A 56 -1.084 -3.755 0.876 1.00 1.53 H new ATOM 0 HB2 LEU A 56 0.657 -1.939 2.564 1.00 22.51 H new ATOM 0 HB3 LEU A 56 1.339 -3.129 1.472 1.00 22.51 H new ATOM 0 HG LEU A 56 -0.527 -0.889 0.630 1.00 2.21 H new ATOM 0 HD11 LEU A 56 1.491 0.137 -0.348 1.00 10.14 H new ATOM 0 HD12 LEU A 56 1.626 -0.020 1.420 1.00 10.14 H new ATOM 0 HD13 LEU A 56 2.487 -1.158 0.357 1.00 10.14 H new ATOM 0 HD21 LEU A 56 0.188 -1.506 -1.650 1.00 45.14 H new ATOM 0 HD22 LEU A 56 1.143 -2.851 -0.982 1.00 45.14 H new ATOM 0 HD23 LEU A 56 -0.630 -2.858 -0.831 1.00 45.14 H new ATOM 889 N ARG A 57 -0.367 -4.344 4.037 1.00 24.52 N ATOM 890 CA ARG A 57 -0.051 -5.396 4.997 1.00 64.34 C ATOM 891 C ARG A 57 -1.056 -6.538 4.893 1.00 60.54 C ATOM 892 O ARG A 57 -0.676 -7.709 4.839 1.00 10.05 O ATOM 893 CB ARG A 57 -0.045 -4.835 6.420 1.00 30.14 C ATOM 894 CG ARG A 57 1.000 -3.753 6.644 1.00 33.25 C ATOM 895 CD ARG A 57 0.867 -3.114 8.019 1.00 11.34 C ATOM 896 NE ARG A 57 1.122 -4.064 9.103 1.00 42.12 N ATOM 897 CZ ARG A 57 0.824 -3.834 10.382 1.00 14.15 C ATOM 898 NH1 ARG A 57 0.169 -2.736 10.730 1.00 23.25 N ATOM 899 NH2 ARG A 57 1.150 -4.721 11.312 1.00 51.24 N ATOM 0 H ARG A 57 -0.558 -3.435 4.458 1.00 24.52 H new ATOM 0 HA ARG A 57 0.942 -5.782 4.765 1.00 64.34 H new ATOM 0 HB2 ARG A 57 -1.031 -4.428 6.645 1.00 30.14 H new ATOM 0 HB3 ARG A 57 0.132 -5.650 7.122 1.00 30.14 H new ATOM 0 HG2 ARG A 57 1.996 -4.182 6.538 1.00 33.25 H new ATOM 0 HG3 ARG A 57 0.900 -2.986 5.876 1.00 33.25 H new ATOM 0 HD2 ARG A 57 1.565 -2.281 8.098 1.00 11.34 H new ATOM 0 HD3 ARG A 57 -0.136 -2.702 8.129 1.00 11.34 H new ATOM 0 HE ARG A 57 1.554 -4.957 8.865 1.00 42.12 H new ATOM 0 HH11 ARG A 57 -0.110 -2.061 10.018 1.00 23.25 H new ATOM 0 HH12 ARG A 57 -0.056 -2.566 11.710 1.00 23.25 H new ATOM 0 HH21 ARG A 57 1.630 -5.582 11.050 1.00 51.24 H new ATOM 0 HH22 ARG A 57 0.921 -4.542 12.290 1.00 51.24 H new ATOM 913 N ALA A 58 -2.337 -6.187 4.844 1.00 33.32 N ATOM 914 CA ALA A 58 -3.397 -7.180 4.723 1.00 32.23 C ATOM 915 C ALA A 58 -3.306 -7.910 3.388 1.00 20.44 C ATOM 916 O ALA A 58 -3.472 -9.130 3.323 1.00 24.11 O ATOM 917 CB ALA A 58 -4.759 -6.526 4.879 1.00 74.21 C ATOM 0 H ALA A 58 -2.666 -5.222 4.886 1.00 33.32 H new ATOM 0 HA ALA A 58 -3.270 -7.912 5.521 1.00 32.23 H new ATOM 0 HB1 ALA A 58 -5.539 -7.282 4.786 1.00 74.21 H new ATOM 0 HB2 ALA A 58 -4.826 -6.055 5.859 1.00 74.21 H new ATOM 0 HB3 ALA A 58 -4.891 -5.771 4.104 1.00 74.21 H new ATOM 923 N TYR A 59 -3.021 -7.152 2.330 1.00 74.41 N ATOM 924 CA TYR A 59 -2.913 -7.703 0.983 1.00 64.33 C ATOM 925 C TYR A 59 -1.789 -8.732 0.887 1.00 74.43 C ATOM 926 O TYR A 59 -2.004 -9.849 0.424 1.00 44.12 O ATOM 927 CB TYR A 59 -2.691 -6.583 -0.044 1.00 35.31 C ATOM 928 CG TYR A 59 -2.270 -7.084 -1.407 1.00 42.10 C ATOM 929 CD1 TYR A 59 -3.118 -7.869 -2.181 1.00 54.03 C ATOM 930 CD2 TYR A 59 -1.011 -6.788 -1.910 1.00 51.45 C ATOM 931 CE1 TYR A 59 -2.722 -8.340 -3.416 1.00 11.01 C ATOM 932 CE2 TYR A 59 -0.609 -7.258 -3.139 1.00 54.32 C ATOM 933 CZ TYR A 59 -1.466 -8.031 -3.891 1.00 41.02 C ATOM 934 OH TYR A 59 -1.054 -8.509 -5.116 1.00 51.00 O ATOM 0 H TYR A 59 -2.860 -6.146 2.383 1.00 74.41 H new ATOM 0 HA TYR A 59 -3.853 -8.208 0.760 1.00 64.33 H new ATOM 0 HB2 TYR A 59 -3.611 -6.008 -0.146 1.00 35.31 H new ATOM 0 HB3 TYR A 59 -1.929 -5.901 0.334 1.00 35.31 H new ATOM 0 HD1 TYR A 59 -4.102 -8.114 -1.809 1.00 54.03 H new ATOM 0 HD2 TYR A 59 -0.336 -6.179 -1.327 1.00 51.45 H new ATOM 0 HE1 TYR A 59 -3.392 -8.947 -4.007 1.00 11.01 H new ATOM 0 HE2 TYR A 59 0.376 -7.021 -3.513 1.00 54.32 H new ATOM 0 HH TYR A 59 -0.143 -8.197 -5.300 1.00 51.00 H new ATOM 944 N GLN A 60 -0.595 -8.362 1.333 1.00 11.24 N ATOM 945 CA GLN A 60 0.559 -9.248 1.217 1.00 24.43 C ATOM 946 C GLN A 60 0.380 -10.496 2.075 1.00 31.21 C ATOM 947 O GLN A 60 0.872 -11.575 1.737 1.00 72.35 O ATOM 948 CB GLN A 60 1.846 -8.520 1.608 1.00 11.20 C ATOM 949 CG GLN A 60 3.098 -9.347 1.369 1.00 72.44 C ATOM 950 CD GLN A 60 3.286 -9.718 -0.091 1.00 24.50 C ATOM 951 OE1 GLN A 60 2.895 -8.975 -0.993 1.00 35.21 O ATOM 952 NE2 GLN A 60 3.875 -10.878 -0.338 1.00 1.05 N ATOM 0 H GLN A 60 -0.400 -7.463 1.775 1.00 11.24 H new ATOM 0 HA GLN A 60 0.636 -9.555 0.174 1.00 24.43 H new ATOM 0 HB2 GLN A 60 1.918 -7.592 1.041 1.00 11.20 H new ATOM 0 HB3 GLN A 60 1.795 -8.246 2.662 1.00 11.20 H new ATOM 0 HG2 GLN A 60 3.969 -8.788 1.712 1.00 72.44 H new ATOM 0 HG3 GLN A 60 3.047 -10.257 1.967 1.00 72.44 H new ATOM 0 HE21 GLN A 60 4.186 -11.467 0.435 1.00 1.05 H new ATOM 0 HE22 GLN A 60 4.018 -11.183 -1.301 1.00 1.05 H new ATOM 961 N ASP A 61 -0.334 -10.352 3.179 1.00 14.03 N ATOM 962 CA ASP A 61 -0.590 -11.478 4.064 1.00 5.43 C ATOM 963 C ASP A 61 -1.574 -12.458 3.435 1.00 43.20 C ATOM 964 O ASP A 61 -1.361 -13.669 3.479 1.00 52.12 O ATOM 965 CB ASP A 61 -1.121 -11.002 5.415 1.00 12.42 C ATOM 966 CG ASP A 61 -1.503 -12.162 6.309 1.00 24.41 C ATOM 967 OD1 ASP A 61 -0.595 -12.875 6.790 1.00 21.12 O ATOM 968 OD2 ASP A 61 -2.715 -12.375 6.522 1.00 23.24 O ATOM 0 H ASP A 61 -0.746 -9.470 3.484 1.00 14.03 H new ATOM 0 HA ASP A 61 0.358 -11.992 4.222 1.00 5.43 H new ATOM 0 HB2 ASP A 61 -0.363 -10.396 5.910 1.00 12.42 H new ATOM 0 HB3 ASP A 61 -1.989 -10.362 5.259 1.00 12.42 H new ATOM 973 N GLN A 62 -2.640 -11.935 2.828 1.00 65.31 N ATOM 974 CA GLN A 62 -3.649 -12.791 2.211 1.00 65.40 C ATOM 975 C GLN A 62 -3.078 -13.488 0.979 1.00 63.32 C ATOM 976 O GLN A 62 -3.608 -14.502 0.527 1.00 33.44 O ATOM 977 CB GLN A 62 -4.912 -11.998 1.854 1.00 14.13 C ATOM 978 CG GLN A 62 -4.724 -10.978 0.745 1.00 30.25 C ATOM 979 CD GLN A 62 -5.987 -10.191 0.454 1.00 21.01 C ATOM 980 OE1 GLN A 62 -6.808 -9.961 1.339 1.00 73.01 O ATOM 981 NE2 GLN A 62 -6.151 -9.776 -0.793 1.00 4.25 N ATOM 0 H GLN A 62 -2.825 -10.935 2.752 1.00 65.31 H new ATOM 0 HA GLN A 62 -3.933 -13.552 2.938 1.00 65.40 H new ATOM 0 HB2 GLN A 62 -5.693 -12.698 1.558 1.00 14.13 H new ATOM 0 HB3 GLN A 62 -5.267 -11.483 2.747 1.00 14.13 H new ATOM 0 HG2 GLN A 62 -3.927 -10.288 1.022 1.00 30.25 H new ATOM 0 HG3 GLN A 62 -4.402 -11.489 -0.162 1.00 30.25 H new ATOM 0 HE21 GLN A 62 -5.445 -9.988 -1.498 1.00 4.25 H new ATOM 0 HE22 GLN A 62 -6.983 -9.244 -1.048 1.00 4.25 H new