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= -0.932 K(o=-0.93,f=-0.0079) USER MOD Single : A 29 MET CE :methyl 144:sc= -0.539 (180deg=-2.03!) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc=-0.00369 (180deg=-0.0835) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.31) 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= -1.29 USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= 2.37 (180deg=1.59) 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= -1.34! K(o=-1.3!,f=-0.48) USER MOD Single : A 62 GLN : amide:sc= 0.673 K(o=0.67,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.773 -6.789 -0.083 1.00 71.32 N ATOM 314 CA LEU A 22 6.812 -5.335 0.003 1.00 40.32 C ATOM 315 C LEU A 22 8.083 -4.882 0.708 1.00 12.32 C ATOM 316 O LEU A 22 8.718 -5.672 1.411 1.00 32.03 O ATOM 317 CB LEU A 22 5.607 -4.813 0.792 1.00 24.24 C ATOM 318 CG LEU A 22 4.237 -5.266 0.298 1.00 51.33 C ATOM 319 CD1 LEU A 22 3.147 -4.716 1.207 1.00 10.43 C ATOM 320 CD2 LEU A 22 4.011 -4.823 -1.139 1.00 44.31 C ATOM 0 HA LEU A 22 6.788 -4.938 -1.012 1.00 40.32 H new ATOM 0 HB2 LEU A 22 5.717 -5.122 1.831 1.00 24.24 H new ATOM 0 HB3 LEU A 22 5.634 -3.723 0.779 1.00 24.24 H new ATOM 0 HG LEU A 22 4.199 -6.355 0.325 1.00 51.33 H new ATOM 0 HD11 LEU A 22 2.172 -5.045 0.846 1.00 10.43 H new ATOM 0 HD12 LEU A 22 3.301 -5.082 2.222 1.00 10.43 H new ATOM 0 HD13 LEU A 22 3.186 -3.627 1.204 1.00 10.43 H new ATOM 0 HD21 LEU A 22 3.028 -5.156 -1.472 1.00 44.31 H new ATOM 0 HD22 LEU A 22 4.065 -3.736 -1.197 1.00 44.31 H new ATOM 0 HD23 LEU A 22 4.778 -5.259 -1.779 1.00 44.31 H new ATOM 332 N PRO A 23 8.478 -3.612 0.525 1.00 62.31 N ATOM 333 CA PRO A 23 9.535 -2.998 1.325 1.00 32.41 C ATOM 334 C PRO A 23 9.057 -2.738 2.753 1.00 75.24 C ATOM 335 O PRO A 23 7.872 -2.499 2.983 1.00 0.42 O ATOM 336 CB PRO A 23 9.825 -1.681 0.602 1.00 24.44 C ATOM 337 CG PRO A 23 8.569 -1.365 -0.136 1.00 25.50 C ATOM 338 CD PRO A 23 7.941 -2.686 -0.490 1.00 11.22 C ATOM 0 HA PRO A 23 10.416 -3.633 1.414 1.00 32.41 H new ATOM 0 HB2 PRO A 23 10.078 -0.890 1.308 1.00 24.44 H new ATOM 0 HB3 PRO A 23 10.669 -1.782 -0.080 1.00 24.44 H new ATOM 0 HG2 PRO A 23 7.896 -0.768 0.480 1.00 25.50 H new ATOM 0 HG3 PRO A 23 8.781 -0.783 -1.033 1.00 25.50 H new ATOM 0 HD2 PRO A 23 6.853 -2.636 -0.450 1.00 11.22 H new ATOM 0 HD3 PRO A 23 8.209 -2.999 -1.499 1.00 11.22 H new ATOM 346 N ALA A 24 9.976 -2.773 3.707 1.00 54.13 N ATOM 347 CA ALA A 24 9.617 -2.633 5.116 1.00 35.11 C ATOM 348 C ALA A 24 9.582 -1.165 5.543 1.00 5.10 C ATOM 349 O ALA A 24 9.528 -0.854 6.734 1.00 54.23 O ATOM 350 CB ALA A 24 10.595 -3.409 5.982 1.00 32.12 C ATOM 0 H ALA A 24 10.974 -2.897 3.535 1.00 54.13 H new ATOM 0 HA ALA A 24 8.615 -3.042 5.249 1.00 35.11 H new ATOM 0 HB1 ALA A 24 10.319 -3.299 7.031 1.00 32.12 H new ATOM 0 HB2 ALA A 24 10.566 -4.464 5.708 1.00 32.12 H new ATOM 0 HB3 ALA A 24 11.603 -3.022 5.829 1.00 32.12 H new ATOM 356 N ASN A 25 9.588 -0.270 4.567 1.00 5.13 N ATOM 357 CA ASN A 25 9.624 1.167 4.839 1.00 55.20 C ATOM 358 C ASN A 25 8.450 1.867 4.168 1.00 3.41 C ATOM 359 O ASN A 25 8.602 2.956 3.621 1.00 12.42 O ATOM 360 CB ASN A 25 10.941 1.777 4.338 1.00 73.43 C ATOM 361 CG ASN A 25 12.164 1.228 5.050 1.00 74.54 C ATOM 362 OD1 ASN A 25 13.236 1.119 4.459 1.00 20.12 O ATOM 363 ND2 ASN A 25 12.020 0.883 6.322 1.00 25.23 N ATOM 0 H ASN A 25 9.568 -0.510 3.576 1.00 5.13 H new ATOM 0 HA ASN A 25 9.554 1.309 5.917 1.00 55.20 H new ATOM 0 HB2 ASN A 25 11.037 1.590 3.268 1.00 73.43 H new ATOM 0 HB3 ASN A 25 10.906 2.858 4.470 1.00 73.43 H new ATOM 0 HD21 ASN A 25 12.815 0.513 6.843 1.00 25.23 H new ATOM 0 HD22 ASN A 25 11.114 0.988 6.779 1.00 25.23 H new ATOM 370 N LEU A 26 7.275 1.250 4.249 1.00 75.11 N ATOM 371 CA LEU A 26 6.082 1.755 3.566 1.00 25.23 C ATOM 372 C LEU A 26 5.721 3.176 3.999 1.00 22.23 C ATOM 373 O LEU A 26 5.258 3.976 3.191 1.00 34.34 O ATOM 374 CB LEU A 26 4.894 0.820 3.803 1.00 11.12 C ATOM 375 CG LEU A 26 5.031 -0.577 3.189 1.00 10.53 C ATOM 376 CD1 LEU A 26 3.812 -1.427 3.516 1.00 60.12 C ATOM 377 CD2 LEU A 26 5.228 -0.480 1.680 1.00 12.33 C ATOM 0 H LEU A 26 7.120 0.395 4.783 1.00 75.11 H new ATOM 0 HA LEU A 26 6.315 1.786 2.502 1.00 25.23 H new ATOM 0 HB2 LEU A 26 4.744 0.714 4.877 1.00 11.12 H new ATOM 0 HB3 LEU A 26 3.996 1.290 3.401 1.00 11.12 H new ATOM 0 HG LEU A 26 5.909 -1.058 3.620 1.00 10.53 H new ATOM 0 HD11 LEU A 26 3.928 -2.415 3.071 1.00 60.12 H new ATOM 0 HD12 LEU A 26 3.716 -1.525 4.597 1.00 60.12 H new ATOM 0 HD13 LEU A 26 2.918 -0.951 3.114 1.00 60.12 H new ATOM 0 HD21 LEU A 26 5.323 -1.481 1.260 1.00 12.33 H new ATOM 0 HD22 LEU A 26 4.369 0.021 1.232 1.00 12.33 H new ATOM 0 HD23 LEU A 26 6.132 0.090 1.467 1.00 12.33 H new ATOM 389 N ASP A 27 5.941 3.499 5.268 1.00 50.31 N ATOM 390 CA ASP A 27 5.612 4.833 5.766 1.00 14.33 C ATOM 391 C ASP A 27 6.724 5.826 5.440 1.00 11.11 C ATOM 392 O ASP A 27 6.510 7.039 5.435 1.00 14.52 O ATOM 393 CB ASP A 27 5.348 4.806 7.271 1.00 2.31 C ATOM 394 CG ASP A 27 4.949 6.168 7.807 1.00 61.11 C ATOM 395 OD1 ASP A 27 3.891 6.694 7.391 1.00 32.31 O ATOM 396 OD2 ASP A 27 5.695 6.726 8.638 1.00 53.33 O ATOM 0 H ASP A 27 6.340 2.868 5.963 1.00 50.31 H new ATOM 0 HA ASP A 27 4.701 5.159 5.264 1.00 14.33 H new ATOM 0 HB2 ASP A 27 4.558 4.087 7.487 1.00 2.31 H new ATOM 0 HB3 ASP A 27 6.243 4.461 7.789 1.00 2.31 H new ATOM 401 N ASP A 28 7.907 5.309 5.148 1.00 63.24 N ATOM 402 CA ASP A 28 9.032 6.157 4.772 1.00 72.52 C ATOM 403 C ASP A 28 8.911 6.533 3.301 1.00 4.31 C ATOM 404 O ASP A 28 9.580 7.445 2.808 1.00 63.44 O ATOM 405 CB ASP A 28 10.353 5.436 5.033 1.00 14.03 C ATOM 406 CG ASP A 28 11.532 6.386 5.087 1.00 43.22 C ATOM 407 OD1 ASP A 28 11.630 7.151 6.070 1.00 35.14 O ATOM 408 OD2 ASP A 28 12.377 6.356 4.171 1.00 65.35 O ATOM 0 H ASP A 28 8.115 4.311 5.163 1.00 63.24 H new ATOM 0 HA ASP A 28 9.016 7.064 5.376 1.00 72.52 H new ATOM 0 HB2 ASP A 28 10.286 4.891 5.975 1.00 14.03 H new ATOM 0 HB3 ASP A 28 10.521 4.698 4.249 1.00 14.03 H new ATOM 413 N MET A 29 8.040 5.810 2.613 1.00 62.11 N ATOM 414 CA MET A 29 7.722 6.088 1.224 1.00 24.45 C ATOM 415 C MET A 29 6.636 7.158 1.148 1.00 2.41 C ATOM 416 O MET A 29 5.984 7.468 2.149 1.00 15.43 O ATOM 417 CB MET A 29 7.252 4.809 0.526 1.00 61.40 C ATOM 418 CG MET A 29 8.284 3.690 0.543 1.00 13.23 C ATOM 419 SD MET A 29 7.605 2.100 0.033 1.00 25.30 S ATOM 420 CE MET A 29 7.128 2.450 -1.655 1.00 44.25 C ATOM 0 H MET A 29 7.535 5.015 3.004 1.00 62.11 H new ATOM 0 HA MET A 29 8.617 6.453 0.719 1.00 24.45 H new ATOM 0 HB2 MET A 29 6.339 4.457 1.007 1.00 61.40 H new ATOM 0 HB3 MET A 29 6.998 5.042 -0.508 1.00 61.40 H new ATOM 0 HG2 MET A 29 9.110 3.955 -0.117 1.00 13.23 H new ATOM 0 HG3 MET A 29 8.696 3.598 1.548 1.00 13.23 H new ATOM 0 HE1 MET A 29 7.302 1.569 -2.273 1.00 44.25 H new ATOM 0 HE2 MET A 29 6.071 2.712 -1.687 1.00 44.25 H new ATOM 0 HE3 MET A 29 7.720 3.282 -2.035 1.00 44.25 H new ATOM 430 N LYS A 30 6.439 7.716 -0.033 1.00 33.22 N ATOM 431 CA LYS A 30 5.465 8.782 -0.214 1.00 42.23 C ATOM 432 C LYS A 30 4.072 8.205 -0.408 1.00 63.44 C ATOM 433 O LYS A 30 3.906 6.995 -0.564 1.00 11.40 O ATOM 434 CB LYS A 30 5.829 9.644 -1.421 1.00 63.42 C ATOM 435 CG LYS A 30 7.249 10.184 -1.388 1.00 75.12 C ATOM 436 CD LYS A 30 7.508 11.112 -2.561 1.00 44.24 C ATOM 437 CE LYS A 30 8.937 11.624 -2.568 1.00 63.21 C ATOM 438 NZ LYS A 30 9.928 10.546 -2.838 1.00 74.14 N ATOM 0 H LYS A 30 6.939 7.450 -0.881 1.00 33.22 H new ATOM 0 HA LYS A 30 5.475 9.401 0.683 1.00 42.23 H new ATOM 0 HB2 LYS A 30 5.696 9.055 -2.329 1.00 63.42 H new ATOM 0 HB3 LYS A 30 5.134 10.481 -1.480 1.00 63.42 H new ATOM 0 HG2 LYS A 30 7.416 10.719 -0.453 1.00 75.12 H new ATOM 0 HG3 LYS A 30 7.957 9.356 -1.412 1.00 75.12 H new ATOM 0 HD2 LYS A 30 7.306 10.585 -3.493 1.00 44.24 H new ATOM 0 HD3 LYS A 30 6.819 11.956 -2.516 1.00 44.24 H new ATOM 0 HE2 LYS A 30 9.037 12.402 -3.324 1.00 63.21 H new ATOM 0 HE3 LYS A 30 9.159 12.084 -1.605 1.00 63.21 H new ATOM 0 HZ1 LYS A 30 10.865 10.968 -3.000 1.00 74.14 H new ATOM 0 HZ2 LYS A 30 9.974 9.904 -2.021 1.00 74.14 H new ATOM 0 HZ3 LYS A 30 9.638 10.012 -3.682 1.00 74.14 H new ATOM 452 N VAL A 31 3.075 9.078 -0.428 1.00 42.31 N ATOM 453 CA VAL A 31 1.696 8.662 -0.627 1.00 13.45 C ATOM 454 C VAL A 31 1.501 8.164 -2.056 1.00 21.25 C ATOM 455 O VAL A 31 0.796 7.181 -2.297 1.00 44.23 O ATOM 456 CB VAL A 31 0.709 9.817 -0.335 1.00 0.34 C ATOM 457 CG1 VAL A 31 -0.732 9.348 -0.459 1.00 70.35 C ATOM 458 CG2 VAL A 31 0.965 10.400 1.049 1.00 62.40 C ATOM 0 H VAL A 31 3.198 10.083 -0.308 1.00 42.31 H new ATOM 0 HA VAL A 31 1.487 7.853 0.073 1.00 13.45 H new ATOM 0 HB VAL A 31 0.874 10.598 -1.077 1.00 0.34 H new ATOM 0 HG11 VAL A 31 -1.405 10.180 -0.249 1.00 70.35 H new ATOM 0 HG12 VAL A 31 -0.910 8.984 -1.471 1.00 70.35 H new ATOM 0 HG13 VAL A 31 -0.915 8.544 0.253 1.00 70.35 H new ATOM 0 HG21 VAL A 31 0.262 11.211 1.238 1.00 62.40 H new ATOM 0 HG22 VAL A 31 0.833 9.623 1.801 1.00 62.40 H new ATOM 0 HG23 VAL A 31 1.984 10.784 1.099 1.00 62.40 H new ATOM 468 N ALA A 32 2.154 8.841 -2.999 1.00 5.12 N ATOM 469 CA ALA A 32 2.109 8.446 -4.401 1.00 34.21 C ATOM 470 C ALA A 32 2.744 7.075 -4.590 1.00 72.02 C ATOM 471 O ALA A 32 2.276 6.268 -5.395 1.00 11.13 O ATOM 472 CB ALA A 32 2.807 9.481 -5.273 1.00 73.24 C ATOM 0 H ALA A 32 2.722 9.668 -2.814 1.00 5.12 H new ATOM 0 HA ALA A 32 1.064 8.388 -4.707 1.00 34.21 H new ATOM 0 HB1 ALA A 32 2.762 9.168 -6.316 1.00 73.24 H new ATOM 0 HB2 ALA A 32 2.310 10.445 -5.162 1.00 73.24 H new ATOM 0 HB3 ALA A 32 3.849 9.573 -4.966 1.00 73.24 H new ATOM 478 N GLU A 33 3.807 6.815 -3.829 1.00 30.13 N ATOM 479 CA GLU A 33 4.487 5.527 -3.877 1.00 63.54 C ATOM 480 C GLU A 33 3.531 4.405 -3.490 1.00 35.11 C ATOM 481 O GLU A 33 3.411 3.408 -4.200 1.00 50.53 O ATOM 482 CB GLU A 33 5.694 5.523 -2.935 1.00 41.31 C ATOM 483 CG GLU A 33 6.725 6.594 -3.248 1.00 23.30 C ATOM 484 CD GLU A 33 7.280 6.486 -4.652 1.00 22.20 C ATOM 485 OE1 GLU A 33 7.929 5.470 -4.959 1.00 54.31 O ATOM 486 OE2 GLU A 33 7.087 7.431 -5.445 1.00 32.31 O ATOM 0 H GLU A 33 4.214 7.482 -3.173 1.00 30.13 H new ATOM 0 HA GLU A 33 4.833 5.363 -4.898 1.00 63.54 H new ATOM 0 HB2 GLU A 33 5.344 5.658 -1.912 1.00 41.31 H new ATOM 0 HB3 GLU A 33 6.175 4.546 -2.981 1.00 41.31 H new ATOM 0 HG2 GLU A 33 6.272 7.577 -3.117 1.00 23.30 H new ATOM 0 HG3 GLU A 33 7.544 6.523 -2.533 1.00 23.30 H new ATOM 493 N LEU A 34 2.843 4.587 -2.367 1.00 13.50 N ATOM 494 CA LEU A 34 1.893 3.595 -1.873 1.00 61.23 C ATOM 495 C LEU A 34 0.780 3.346 -2.882 1.00 24.04 C ATOM 496 O LEU A 34 0.383 2.204 -3.107 1.00 32.12 O ATOM 497 CB LEU A 34 1.290 4.051 -0.545 1.00 10.02 C ATOM 498 CG LEU A 34 2.285 4.225 0.601 1.00 12.32 C ATOM 499 CD1 LEU A 34 1.575 4.751 1.835 1.00 32.21 C ATOM 500 CD2 LEU A 34 2.982 2.907 0.906 1.00 21.11 C ATOM 0 H LEU A 34 2.926 5.416 -1.779 1.00 13.50 H new ATOM 0 HA LEU A 34 2.437 2.662 -1.722 1.00 61.23 H new ATOM 0 HB2 LEU A 34 0.777 4.999 -0.705 1.00 10.02 H new ATOM 0 HB3 LEU A 34 0.534 3.327 -0.241 1.00 10.02 H new ATOM 0 HG LEU A 34 3.041 4.950 0.300 1.00 12.32 H new ATOM 0 HD11 LEU A 34 2.294 4.871 2.645 1.00 32.21 H new ATOM 0 HD12 LEU A 34 1.119 5.715 1.609 1.00 32.21 H new ATOM 0 HD13 LEU A 34 0.801 4.045 2.138 1.00 32.21 H new ATOM 0 HD21 LEU A 34 3.687 3.049 1.725 1.00 21.11 H new ATOM 0 HD22 LEU A 34 2.240 2.161 1.191 1.00 21.11 H new ATOM 0 HD23 LEU A 34 3.518 2.566 0.021 1.00 21.11 H new ATOM 512 N LYS A 35 0.291 4.418 -3.494 1.00 42.14 N ATOM 513 CA LYS A 35 -0.761 4.310 -4.498 1.00 31.33 C ATOM 514 C LYS A 35 -0.302 3.448 -5.668 1.00 52.15 C ATOM 515 O LYS A 35 -1.062 2.628 -6.183 1.00 72.52 O ATOM 516 CB LYS A 35 -1.174 5.695 -4.991 1.00 63.45 C ATOM 517 CG LYS A 35 -1.893 6.526 -3.941 1.00 10.25 C ATOM 518 CD LYS A 35 -2.164 7.938 -4.437 1.00 20.04 C ATOM 519 CE LYS A 35 -2.913 8.754 -3.397 1.00 62.32 C ATOM 520 NZ LYS A 35 -2.991 10.188 -3.770 1.00 54.41 N ATOM 0 H LYS A 35 0.606 5.371 -3.313 1.00 42.14 H new ATOM 0 HA LYS A 35 -1.625 3.833 -4.036 1.00 31.33 H new ATOM 0 HB2 LYS A 35 -0.286 6.233 -5.322 1.00 63.45 H new ATOM 0 HB3 LYS A 35 -1.822 5.584 -5.860 1.00 63.45 H new ATOM 0 HG2 LYS A 35 -2.835 6.045 -3.677 1.00 10.25 H new ATOM 0 HG3 LYS A 35 -1.291 6.567 -3.033 1.00 10.25 H new ATOM 0 HD2 LYS A 35 -1.221 8.429 -4.677 1.00 20.04 H new ATOM 0 HD3 LYS A 35 -2.745 7.897 -5.358 1.00 20.04 H new ATOM 0 HE2 LYS A 35 -3.920 8.354 -3.278 1.00 62.32 H new ATOM 0 HE3 LYS A 35 -2.416 8.656 -2.432 1.00 62.32 H new ATOM 0 HZ1 LYS A 35 -3.509 10.710 -3.035 1.00 54.41 H new ATOM 0 HZ2 LYS A 35 -2.030 10.576 -3.858 1.00 54.41 H new ATOM 0 HZ3 LYS A 35 -3.488 10.284 -4.678 1.00 54.41 H new ATOM 534 N GLN A 36 0.948 3.631 -6.077 1.00 50.25 N ATOM 535 CA GLN A 36 1.522 2.811 -7.131 1.00 25.13 C ATOM 536 C GLN A 36 1.607 1.356 -6.695 1.00 2.20 C ATOM 537 O GLN A 36 1.197 0.459 -7.429 1.00 31.43 O ATOM 538 CB GLN A 36 2.905 3.324 -7.535 1.00 3.12 C ATOM 539 CG GLN A 36 2.856 4.510 -8.480 1.00 74.14 C ATOM 540 CD GLN A 36 2.158 4.181 -9.787 1.00 35.10 C ATOM 541 OE1 GLN A 36 1.526 5.040 -10.401 1.00 42.02 O ATOM 542 NE2 GLN A 36 2.280 2.939 -10.228 1.00 71.43 N ATOM 0 H GLN A 36 1.579 4.336 -5.696 1.00 50.25 H new ATOM 0 HA GLN A 36 0.866 2.877 -7.999 1.00 25.13 H new ATOM 0 HB2 GLN A 36 3.456 3.606 -6.638 1.00 3.12 H new ATOM 0 HB3 GLN A 36 3.460 2.514 -8.008 1.00 3.12 H new ATOM 0 HG2 GLN A 36 2.339 5.337 -7.994 1.00 74.14 H new ATOM 0 HG3 GLN A 36 3.871 4.847 -8.688 1.00 74.14 H new ATOM 0 HE21 GLN A 36 2.813 2.256 -9.689 1.00 71.43 H new ATOM 0 HE22 GLN A 36 1.841 2.665 -11.107 1.00 71.43 H new ATOM 551 N GLU A 37 2.113 1.133 -5.488 1.00 51.42 N ATOM 552 CA GLU A 37 2.232 -0.213 -4.939 1.00 45.44 C ATOM 553 C GLU A 37 0.873 -0.907 -4.895 1.00 52.15 C ATOM 554 O GLU A 37 0.773 -2.116 -5.120 1.00 11.45 O ATOM 555 CB GLU A 37 2.847 -0.162 -3.537 1.00 14.54 C ATOM 556 CG GLU A 37 4.265 0.393 -3.513 1.00 31.51 C ATOM 557 CD GLU A 37 5.281 -0.534 -4.158 1.00 51.43 C ATOM 558 OE1 GLU A 37 4.978 -1.123 -5.218 1.00 13.55 O ATOM 559 OE2 GLU A 37 6.387 -0.684 -3.602 1.00 42.44 O ATOM 0 H GLU A 37 2.449 1.870 -4.868 1.00 51.42 H new ATOM 0 HA GLU A 37 2.888 -0.790 -5.592 1.00 45.44 H new ATOM 0 HB2 GLU A 37 2.215 0.451 -2.894 1.00 14.54 H new ATOM 0 HB3 GLU A 37 2.852 -1.167 -3.115 1.00 14.54 H new ATOM 0 HG2 GLU A 37 4.281 1.354 -4.028 1.00 31.51 H new ATOM 0 HG3 GLU A 37 4.558 0.580 -2.480 1.00 31.51 H new ATOM 566 N LEU A 38 -0.167 -0.134 -4.611 1.00 24.41 N ATOM 567 CA LEU A 38 -1.527 -0.653 -4.569 1.00 50.20 C ATOM 568 C LEU A 38 -2.025 -1.028 -5.962 1.00 34.32 C ATOM 569 O LEU A 38 -2.374 -2.182 -6.216 1.00 1.35 O ATOM 570 CB LEU A 38 -2.473 0.380 -3.954 1.00 54.30 C ATOM 571 CG LEU A 38 -2.295 0.628 -2.456 1.00 45.14 C ATOM 572 CD1 LEU A 38 -3.085 1.852 -2.031 1.00 2.44 C ATOM 573 CD2 LEU A 38 -2.740 -0.587 -1.657 1.00 25.44 C ATOM 0 H LEU A 38 -0.093 0.862 -4.405 1.00 24.41 H new ATOM 0 HA LEU A 38 -1.515 -1.552 -3.952 1.00 50.20 H new ATOM 0 HB2 LEU A 38 -2.340 1.326 -4.479 1.00 54.30 H new ATOM 0 HB3 LEU A 38 -3.499 0.058 -4.132 1.00 54.30 H new ATOM 0 HG LEU A 38 -1.238 0.804 -2.258 1.00 45.14 H new ATOM 0 HD11 LEU A 38 -2.951 2.019 -0.962 1.00 2.44 H new ATOM 0 HD12 LEU A 38 -2.730 2.723 -2.582 1.00 2.44 H new ATOM 0 HD13 LEU A 38 -4.142 1.694 -2.243 1.00 2.44 H new ATOM 0 HD21 LEU A 38 -2.606 -0.392 -0.593 1.00 25.44 H new ATOM 0 HD22 LEU A 38 -3.792 -0.790 -1.859 1.00 25.44 H new ATOM 0 HD23 LEU A 38 -2.142 -1.451 -1.946 1.00 25.44 H new ATOM 585 N LYS A 39 -2.040 -0.056 -6.867 1.00 61.31 N ATOM 586 CA LYS A 39 -2.651 -0.246 -8.179 1.00 72.11 C ATOM 587 C LYS A 39 -1.889 -1.265 -9.028 1.00 2.42 C ATOM 588 O LYS A 39 -2.477 -1.922 -9.886 1.00 74.01 O ATOM 589 CB LYS A 39 -2.770 1.087 -8.920 1.00 12.41 C ATOM 590 CG LYS A 39 -1.439 1.758 -9.229 1.00 2.11 C ATOM 591 CD LYS A 39 -1.644 3.083 -9.942 1.00 41.42 C ATOM 592 CE LYS A 39 -2.450 2.900 -11.218 1.00 61.31 C ATOM 593 NZ LYS A 39 -2.653 4.182 -11.940 1.00 33.40 N ATOM 0 H LYS A 39 -1.638 0.869 -6.718 1.00 61.31 H new ATOM 0 HA LYS A 39 -3.651 -0.646 -8.011 1.00 72.11 H new ATOM 0 HB2 LYS A 39 -3.305 0.922 -9.855 1.00 12.41 H new ATOM 0 HB3 LYS A 39 -3.376 1.768 -8.322 1.00 12.41 H new ATOM 0 HG2 LYS A 39 -0.888 1.922 -8.303 1.00 2.11 H new ATOM 0 HG3 LYS A 39 -0.832 1.099 -9.849 1.00 2.11 H new ATOM 0 HD2 LYS A 39 -2.159 3.780 -9.280 1.00 41.42 H new ATOM 0 HD3 LYS A 39 -0.676 3.525 -10.180 1.00 41.42 H new ATOM 0 HE2 LYS A 39 -1.938 2.194 -11.871 1.00 61.31 H new ATOM 0 HE3 LYS A 39 -3.419 2.464 -10.975 1.00 61.31 H new ATOM 0 HZ1 LYS A 39 -3.207 4.010 -12.803 1.00 33.40 H new ATOM 0 HZ2 LYS A 39 -3.165 4.848 -11.327 1.00 33.40 H new ATOM 0 HZ3 LYS A 39 -1.730 4.586 -12.196 1.00 33.40 H new ATOM 607 N LEU A 40 -0.591 -1.415 -8.779 1.00 20.33 N ATOM 608 CA LEU A 40 0.212 -2.409 -9.491 1.00 3.21 C ATOM 609 C LEU A 40 -0.143 -3.820 -9.030 1.00 3.14 C ATOM 610 O LEU A 40 0.245 -4.806 -9.659 1.00 14.51 O ATOM 611 CB LEU A 40 1.710 -2.156 -9.275 1.00 23.14 C ATOM 612 CG LEU A 40 2.258 -0.868 -9.894 1.00 43.33 C ATOM 613 CD1 LEU A 40 3.724 -0.692 -9.535 1.00 2.53 C ATOM 614 CD2 LEU A 40 2.078 -0.880 -11.405 1.00 42.14 C ATOM 0 H LEU A 40 -0.073 -0.865 -8.094 1.00 20.33 H new ATOM 0 HA LEU A 40 -0.011 -2.317 -10.554 1.00 3.21 H new ATOM 0 HB2 LEU A 40 1.906 -2.135 -8.203 1.00 23.14 H new ATOM 0 HB3 LEU A 40 2.266 -3.000 -9.684 1.00 23.14 H new ATOM 0 HG LEU A 40 1.697 -0.025 -9.489 1.00 43.33 H new ATOM 0 HD11 LEU A 40 4.100 0.228 -9.982 1.00 2.53 H new ATOM 0 HD12 LEU A 40 3.829 -0.638 -8.451 1.00 2.53 H new ATOM 0 HD13 LEU A 40 4.296 -1.539 -9.914 1.00 2.53 H new ATOM 0 HD21 LEU A 40 2.474 0.044 -11.826 1.00 42.14 H new ATOM 0 HD22 LEU A 40 2.613 -1.730 -11.828 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.018 -0.963 -11.644 1.00 42.14 H new ATOM 626 N ARG A 41 -0.887 -3.906 -7.933 1.00 4.43 N ATOM 627 CA ARG A 41 -1.272 -5.185 -7.354 1.00 4.41 C ATOM 628 C ARG A 41 -2.793 -5.302 -7.256 1.00 44.43 C ATOM 629 O ARG A 41 -3.315 -6.072 -6.450 1.00 74.51 O ATOM 630 CB ARG A 41 -0.630 -5.339 -5.975 1.00 63.45 C ATOM 631 CG ARG A 41 0.885 -5.460 -6.032 1.00 25.01 C ATOM 632 CD ARG A 41 1.514 -5.329 -4.653 1.00 43.52 C ATOM 633 NE ARG A 41 2.969 -5.480 -4.701 1.00 4.43 N ATOM 634 CZ ARG A 41 3.822 -4.466 -4.865 1.00 20.31 C ATOM 635 NH1 ARG A 41 3.366 -3.235 -5.061 1.00 4.34 N ATOM 636 NH2 ARG A 41 5.129 -4.688 -4.848 1.00 24.21 N ATOM 0 H ARG A 41 -1.238 -3.095 -7.423 1.00 4.43 H new ATOM 0 HA ARG A 41 -0.917 -5.986 -8.003 1.00 4.41 H new ATOM 0 HB2 ARG A 41 -0.897 -4.480 -5.359 1.00 63.45 H new ATOM 0 HB3 ARG A 41 -1.041 -6.222 -5.486 1.00 63.45 H new ATOM 0 HG2 ARG A 41 1.157 -6.422 -6.466 1.00 25.01 H new ATOM 0 HG3 ARG A 41 1.287 -4.689 -6.690 1.00 25.01 H new ATOM 0 HD2 ARG A 41 1.264 -4.356 -4.231 1.00 43.52 H new ATOM 0 HD3 ARG A 41 1.092 -6.083 -3.988 1.00 43.52 H new ATOM 0 HE ARG A 41 3.356 -6.419 -4.603 1.00 4.43 H new ATOM 0 HH11 ARG A 41 2.361 -3.061 -5.087 1.00 4.34 H new ATOM 0 HH12 ARG A 41 4.020 -2.463 -5.186 1.00 4.34 H new ATOM 0 HH21 ARG A 41 5.484 -5.634 -4.710 1.00 24.21 H new ATOM 0 HH22 ARG A 41 5.780 -3.913 -4.973 1.00 24.21 H new ATOM 650 N SER A 42 -3.489 -4.527 -8.091 1.00 32.13 N ATOM 651 CA SER A 42 -4.953 -4.568 -8.174 1.00 71.14 C ATOM 652 C SER A 42 -5.608 -4.173 -6.845 1.00 43.11 C ATOM 653 O SER A 42 -6.630 -4.738 -6.444 1.00 52.11 O ATOM 654 CB SER A 42 -5.410 -5.967 -8.605 1.00 21.55 C ATOM 655 OG SER A 42 -4.823 -6.333 -9.846 1.00 50.02 O ATOM 0 H SER A 42 -3.057 -3.856 -8.726 1.00 32.13 H new ATOM 0 HA SER A 42 -5.270 -3.840 -8.920 1.00 71.14 H new ATOM 0 HB2 SER A 42 -5.137 -6.695 -7.841 1.00 21.55 H new ATOM 0 HB3 SER A 42 -6.496 -5.988 -8.692 1.00 21.55 H new ATOM 0 HG SER A 42 -5.127 -7.229 -10.100 1.00 50.02 H new ATOM 661 N LEU A 43 -5.025 -3.190 -6.176 1.00 25.55 N ATOM 662 CA LEU A 43 -5.564 -2.694 -4.917 1.00 32.40 C ATOM 663 C LEU A 43 -6.102 -1.275 -5.074 1.00 44.53 C ATOM 664 O LEU A 43 -5.564 -0.487 -5.852 1.00 74.54 O ATOM 665 CB LEU A 43 -4.481 -2.726 -3.838 1.00 62.21 C ATOM 666 CG LEU A 43 -4.131 -4.111 -3.309 1.00 41.23 C ATOM 667 CD1 LEU A 43 -2.793 -4.081 -2.591 1.00 3.21 C ATOM 668 CD2 LEU A 43 -5.220 -4.590 -2.366 1.00 41.04 C ATOM 0 H LEU A 43 -4.175 -2.718 -6.485 1.00 25.55 H new ATOM 0 HA LEU A 43 -6.389 -3.341 -4.619 1.00 32.40 H new ATOM 0 HB2 LEU A 43 -3.577 -2.269 -4.240 1.00 62.21 H new ATOM 0 HB3 LEU A 43 -4.806 -2.107 -3.002 1.00 62.21 H new ATOM 0 HG LEU A 43 -4.057 -4.801 -4.149 1.00 41.23 H new ATOM 0 HD11 LEU A 43 -2.557 -5.078 -2.219 1.00 3.21 H new ATOM 0 HD12 LEU A 43 -2.015 -3.759 -3.284 1.00 3.21 H new ATOM 0 HD13 LEU A 43 -2.845 -3.384 -1.754 1.00 3.21 H new ATOM 0 HD21 LEU A 43 -4.966 -5.581 -1.990 1.00 41.04 H new ATOM 0 HD22 LEU A 43 -5.308 -3.896 -1.530 1.00 41.04 H new ATOM 0 HD23 LEU A 43 -6.169 -4.637 -2.900 1.00 41.04 H new ATOM 680 N PRO A 44 -7.185 -0.941 -4.346 1.00 42.12 N ATOM 681 CA PRO A 44 -7.760 0.406 -4.352 1.00 74.11 C ATOM 682 C PRO A 44 -6.847 1.418 -3.666 1.00 60.35 C ATOM 683 O PRO A 44 -6.216 1.113 -2.652 1.00 44.14 O ATOM 684 CB PRO A 44 -9.068 0.244 -3.571 1.00 73.04 C ATOM 685 CG PRO A 44 -8.839 -0.935 -2.692 1.00 20.32 C ATOM 686 CD PRO A 44 -7.939 -1.856 -3.467 1.00 33.54 C ATOM 0 HA PRO A 44 -7.904 0.786 -5.363 1.00 74.11 H new ATOM 0 HB2 PRO A 44 -9.293 1.136 -2.986 1.00 73.04 H new ATOM 0 HB3 PRO A 44 -9.912 0.080 -4.241 1.00 73.04 H new ATOM 0 HG2 PRO A 44 -8.377 -0.637 -1.751 1.00 20.32 H new ATOM 0 HG3 PRO A 44 -9.780 -1.426 -2.443 1.00 20.32 H new ATOM 0 HD2 PRO A 44 -7.276 -2.417 -2.809 1.00 33.54 H new ATOM 0 HD3 PRO A 44 -8.510 -2.585 -4.042 1.00 33.54 H new ATOM 694 N VAL A 45 -6.793 2.624 -4.213 1.00 52.22 N ATOM 695 CA VAL A 45 -5.904 3.659 -3.697 1.00 70.14 C ATOM 696 C VAL A 45 -6.669 4.670 -2.846 1.00 31.22 C ATOM 697 O VAL A 45 -6.129 5.708 -2.457 1.00 54.32 O ATOM 698 CB VAL A 45 -5.169 4.396 -4.840 1.00 11.22 C ATOM 699 CG1 VAL A 45 -4.277 3.432 -5.610 1.00 32.43 C ATOM 700 CG2 VAL A 45 -6.163 5.068 -5.777 1.00 12.34 C ATOM 0 H VAL A 45 -7.354 2.912 -5.015 1.00 52.22 H new ATOM 0 HA VAL A 45 -5.164 3.159 -3.073 1.00 70.14 H new ATOM 0 HB VAL A 45 -4.541 5.170 -4.398 1.00 11.22 H new ATOM 0 HG11 VAL A 45 -3.768 3.968 -6.411 1.00 32.43 H new ATOM 0 HG12 VAL A 45 -3.538 3.001 -4.934 1.00 32.43 H new ATOM 0 HG13 VAL A 45 -4.886 2.635 -6.037 1.00 32.43 H new ATOM 0 HG21 VAL A 45 -5.623 5.580 -6.573 1.00 12.34 H new ATOM 0 HG22 VAL A 45 -6.821 4.315 -6.211 1.00 12.34 H new ATOM 0 HG23 VAL A 45 -6.758 5.791 -5.219 1.00 12.34 H new ATOM 710 N SER A 46 -7.922 4.355 -2.548 1.00 73.44 N ATOM 711 CA SER A 46 -8.766 5.240 -1.763 1.00 25.41 C ATOM 712 C SER A 46 -8.488 5.077 -0.269 1.00 14.32 C ATOM 713 O SER A 46 -8.828 4.054 0.332 1.00 33.51 O ATOM 714 CB SER A 46 -10.237 4.952 -2.067 1.00 44.31 C ATOM 715 OG SER A 46 -10.488 5.027 -3.464 1.00 40.10 O ATOM 0 H SER A 46 -8.376 3.490 -2.840 1.00 73.44 H new ATOM 0 HA SER A 46 -8.539 6.271 -2.035 1.00 25.41 H new ATOM 0 HB2 SER A 46 -10.502 3.961 -1.698 1.00 44.31 H new ATOM 0 HB3 SER A 46 -10.869 5.668 -1.541 1.00 44.31 H new ATOM 0 HG SER A 46 -11.434 4.838 -3.637 1.00 40.10 H new ATOM 721 N GLY A 47 -7.849 6.080 0.319 1.00 55.12 N ATOM 722 CA GLY A 47 -7.566 6.049 1.739 1.00 54.01 C ATOM 723 C GLY A 47 -6.551 7.097 2.150 1.00 10.23 C ATOM 724 O GLY A 47 -6.175 7.961 1.351 1.00 25.42 O ATOM 0 H GLY A 47 -7.521 6.916 -0.164 1.00 55.12 H new ATOM 0 HA2 GLY A 47 -8.491 6.206 2.294 1.00 54.01 H new ATOM 0 HA3 GLY A 47 -7.194 5.061 2.011 1.00 54.01 H new ATOM 728 N THR A 48 -6.124 7.034 3.402 1.00 20.54 N ATOM 729 CA THR A 48 -5.101 7.931 3.919 1.00 71.34 C ATOM 730 C THR A 48 -3.736 7.249 3.883 1.00 51.43 C ATOM 731 O THR A 48 -3.625 6.117 3.409 1.00 51.13 O ATOM 732 CB THR A 48 -5.426 8.357 5.362 1.00 51.03 C ATOM 733 OG1 THR A 48 -5.701 7.198 6.163 1.00 62.31 O ATOM 734 CG2 THR A 48 -6.614 9.306 5.394 1.00 72.14 C ATOM 0 H THR A 48 -6.475 6.363 4.086 1.00 20.54 H new ATOM 0 HA THR A 48 -5.079 8.819 3.288 1.00 71.34 H new ATOM 0 HB THR A 48 -4.561 8.880 5.769 1.00 51.03 H new ATOM 0 HG1 THR A 48 -5.905 7.475 7.080 1.00 62.31 H new ATOM 0 HG21 THR A 48 -6.823 9.592 6.425 1.00 72.14 H new ATOM 0 HG22 THR A 48 -6.384 10.197 4.810 1.00 72.14 H new ATOM 0 HG23 THR A 48 -7.487 8.810 4.971 1.00 72.14 H new ATOM 742 N LYS A 49 -2.707 7.927 4.394 1.00 24.22 N ATOM 743 CA LYS A 49 -1.355 7.372 4.425 1.00 53.32 C ATOM 744 C LYS A 49 -1.355 6.015 5.121 1.00 12.14 C ATOM 745 O LYS A 49 -0.797 5.044 4.614 1.00 61.33 O ATOM 746 CB LYS A 49 -0.398 8.329 5.152 1.00 65.14 C ATOM 747 CG LYS A 49 1.038 7.824 5.243 1.00 3.51 C ATOM 748 CD LYS A 49 1.723 7.828 3.887 1.00 4.21 C ATOM 749 CE LYS A 49 3.127 7.242 3.958 1.00 72.12 C ATOM 750 NZ LYS A 49 3.984 7.946 4.950 1.00 13.24 N ATOM 0 H LYS A 49 -2.786 8.863 4.792 1.00 24.22 H new ATOM 0 HA LYS A 49 -1.014 7.244 3.398 1.00 53.32 H new ATOM 0 HB2 LYS A 49 -0.402 9.290 4.637 1.00 65.14 H new ATOM 0 HB3 LYS A 49 -0.774 8.506 6.160 1.00 65.14 H new ATOM 0 HG2 LYS A 49 1.600 8.449 5.936 1.00 3.51 H new ATOM 0 HG3 LYS A 49 1.043 6.813 5.650 1.00 3.51 H new ATOM 0 HD2 LYS A 49 1.126 7.255 3.177 1.00 4.21 H new ATOM 0 HD3 LYS A 49 1.775 8.849 3.509 1.00 4.21 H new ATOM 0 HE2 LYS A 49 3.064 6.186 4.220 1.00 72.12 H new ATOM 0 HE3 LYS A 49 3.592 7.299 2.974 1.00 72.12 H new ATOM 0 HZ1 LYS A 49 4.978 7.680 4.800 1.00 13.24 H new ATOM 0 HZ2 LYS A 49 3.879 8.974 4.832 1.00 13.24 H new ATOM 0 HZ3 LYS A 49 3.695 7.676 5.912 1.00 13.24 H new ATOM 764 N THR A 50 -2.014 5.955 6.268 1.00 32.12 N ATOM 765 CA THR A 50 -2.060 4.742 7.062 1.00 52.10 C ATOM 766 C THR A 50 -2.910 3.664 6.387 1.00 44.14 C ATOM 767 O THR A 50 -2.537 2.490 6.371 1.00 42.41 O ATOM 768 CB THR A 50 -2.616 5.045 8.463 1.00 71.33 C ATOM 769 OG1 THR A 50 -2.032 6.262 8.955 1.00 51.24 O ATOM 770 CG2 THR A 50 -2.308 3.909 9.427 1.00 64.14 C ATOM 0 H THR A 50 -2.527 6.740 6.670 1.00 32.12 H new ATOM 0 HA THR A 50 -1.042 4.364 7.151 1.00 52.10 H new ATOM 0 HB THR A 50 -3.698 5.153 8.391 1.00 71.33 H new ATOM 0 HG1 THR A 50 -2.387 6.458 9.847 1.00 51.24 H new ATOM 0 HG21 THR A 50 -2.712 4.147 10.411 1.00 64.14 H new ATOM 0 HG22 THR A 50 -2.763 2.988 9.062 1.00 64.14 H new ATOM 0 HG23 THR A 50 -1.229 3.776 9.500 1.00 64.14 H new ATOM 778 N GLU A 51 -4.041 4.071 5.806 1.00 33.34 N ATOM 779 CA GLU A 51 -4.943 3.129 5.145 1.00 61.15 C ATOM 780 C GLU A 51 -4.237 2.399 4.009 1.00 32.41 C ATOM 781 O GLU A 51 -4.388 1.188 3.855 1.00 75.33 O ATOM 782 CB GLU A 51 -6.179 3.842 4.592 1.00 53.42 C ATOM 783 CG GLU A 51 -7.092 4.422 5.658 1.00 52.40 C ATOM 784 CD GLU A 51 -7.607 3.375 6.625 1.00 55.34 C ATOM 785 OE1 GLU A 51 -8.397 2.504 6.209 1.00 10.21 O ATOM 786 OE2 GLU A 51 -7.247 3.437 7.816 1.00 33.02 O ATOM 0 H GLU A 51 -4.352 5.042 5.780 1.00 33.34 H new ATOM 0 HA GLU A 51 -5.256 2.404 5.897 1.00 61.15 H new ATOM 0 HB2 GLU A 51 -5.855 4.645 3.930 1.00 53.42 H new ATOM 0 HB3 GLU A 51 -6.749 3.139 3.985 1.00 53.42 H new ATOM 0 HG2 GLU A 51 -6.552 5.189 6.214 1.00 52.40 H new ATOM 0 HG3 GLU A 51 -7.938 4.913 5.177 1.00 52.40 H new ATOM 793 N LEU A 52 -3.464 3.141 3.225 1.00 63.33 N ATOM 794 CA LEU A 52 -2.775 2.577 2.070 1.00 32.23 C ATOM 795 C LEU A 52 -1.727 1.556 2.507 1.00 62.11 C ATOM 796 O LEU A 52 -1.592 0.491 1.900 1.00 61.31 O ATOM 797 CB LEU A 52 -2.112 3.685 1.247 1.00 21.24 C ATOM 798 CG LEU A 52 -3.036 4.831 0.823 1.00 31.30 C ATOM 799 CD1 LEU A 52 -2.289 5.826 -0.051 1.00 11.53 C ATOM 800 CD2 LEU A 52 -4.262 4.299 0.099 1.00 13.51 C ATOM 0 H LEU A 52 -3.298 4.137 3.368 1.00 63.33 H new ATOM 0 HA LEU A 52 -3.516 2.071 1.451 1.00 32.23 H new ATOM 0 HB2 LEU A 52 -1.288 4.101 1.826 1.00 21.24 H new ATOM 0 HB3 LEU A 52 -1.679 3.239 0.351 1.00 21.24 H new ATOM 0 HG LEU A 52 -3.371 5.347 1.723 1.00 31.30 H new ATOM 0 HD11 LEU A 52 -2.962 6.632 -0.342 1.00 11.53 H new ATOM 0 HD12 LEU A 52 -1.447 6.239 0.505 1.00 11.53 H new ATOM 0 HD13 LEU A 52 -1.921 5.321 -0.944 1.00 11.53 H new ATOM 0 HD21 LEU A 52 -4.903 5.132 -0.192 1.00 13.51 H new ATOM 0 HD22 LEU A 52 -3.950 3.753 -0.791 1.00 13.51 H new ATOM 0 HD23 LEU A 52 -4.814 3.631 0.760 1.00 13.51 H new ATOM 812 N ILE A 53 -1.000 1.884 3.570 1.00 71.31 N ATOM 813 CA ILE A 53 0.026 0.996 4.113 1.00 73.11 C ATOM 814 C ILE A 53 -0.584 -0.333 4.548 1.00 62.25 C ATOM 815 O ILE A 53 -0.149 -1.404 4.121 1.00 14.12 O ATOM 816 CB ILE A 53 0.744 1.640 5.324 1.00 50.14 C ATOM 817 CG1 ILE A 53 1.443 2.935 4.906 1.00 44.12 C ATOM 818 CG2 ILE A 53 1.746 0.669 5.933 1.00 73.41 C ATOM 819 CD1 ILE A 53 2.042 3.708 6.062 1.00 71.50 C ATOM 0 H ILE A 53 -1.102 2.764 4.076 1.00 71.31 H new ATOM 0 HA ILE A 53 0.753 0.822 3.320 1.00 73.11 H new ATOM 0 HB ILE A 53 -0.006 1.879 6.078 1.00 50.14 H new ATOM 0 HG12 ILE A 53 2.232 2.697 4.193 1.00 44.12 H new ATOM 0 HG13 ILE A 53 0.727 3.572 4.388 1.00 44.12 H new ATOM 0 HG21 ILE A 53 2.240 1.141 6.783 1.00 73.41 H new ATOM 0 HG22 ILE A 53 1.226 -0.228 6.268 1.00 73.41 H new ATOM 0 HG23 ILE A 53 2.491 0.398 5.185 1.00 73.41 H new ATOM 0 HD11 ILE A 53 2.520 4.613 5.686 1.00 71.50 H new ATOM 0 HD12 ILE A 53 1.255 3.979 6.766 1.00 71.50 H new ATOM 0 HD13 ILE A 53 2.784 3.090 6.568 1.00 71.50 H new ATOM 831 N GLU A 54 -1.608 -0.250 5.383 1.00 4.22 N ATOM 832 CA GLU A 54 -2.246 -1.437 5.931 1.00 31.11 C ATOM 833 C GLU A 54 -2.992 -2.217 4.849 1.00 71.04 C ATOM 834 O GLU A 54 -3.129 -3.436 4.942 1.00 33.45 O ATOM 835 CB GLU A 54 -3.195 -1.048 7.063 1.00 64.54 C ATOM 836 CG GLU A 54 -2.501 -0.329 8.211 1.00 22.44 C ATOM 837 CD GLU A 54 -1.518 -1.211 8.962 1.00 32.41 C ATOM 838 OE1 GLU A 54 -0.414 -1.468 8.440 1.00 4.25 O ATOM 839 OE2 GLU A 54 -1.844 -1.641 10.087 1.00 63.13 O ATOM 0 H GLU A 54 -2.016 0.630 5.697 1.00 4.22 H new ATOM 0 HA GLU A 54 -1.467 -2.087 6.330 1.00 31.11 H new ATOM 0 HB2 GLU A 54 -3.981 -0.407 6.664 1.00 64.54 H new ATOM 0 HB3 GLU A 54 -3.680 -1.946 7.446 1.00 64.54 H new ATOM 0 HG2 GLU A 54 -1.973 0.541 7.820 1.00 22.44 H new ATOM 0 HG3 GLU A 54 -3.253 0.041 8.908 1.00 22.44 H new ATOM 846 N ARG A 55 -3.460 -1.513 3.817 1.00 63.02 N ATOM 847 CA ARG A 55 -4.145 -2.155 2.698 1.00 32.02 C ATOM 848 C ARG A 55 -3.203 -3.132 2.002 1.00 11.44 C ATOM 849 O ARG A 55 -3.583 -4.258 1.671 1.00 23.51 O ATOM 850 CB ARG A 55 -4.648 -1.111 1.692 1.00 54.22 C ATOM 851 CG ARG A 55 -5.549 -1.693 0.608 1.00 32.33 C ATOM 852 CD ARG A 55 -7.009 -1.786 1.051 1.00 23.21 C ATOM 853 NE ARG A 55 -7.154 -2.332 2.401 1.00 54.22 N ATOM 854 CZ ARG A 55 -7.786 -3.466 2.691 1.00 4.22 C ATOM 855 NH1 ARG A 55 -8.329 -4.203 1.728 1.00 24.31 N ATOM 856 NH2 ARG A 55 -7.878 -3.862 3.951 1.00 0.31 N ATOM 0 H ARG A 55 -3.377 -0.500 3.734 1.00 63.02 H new ATOM 0 HA ARG A 55 -5.005 -2.698 3.090 1.00 32.02 H new ATOM 0 HB2 ARG A 55 -5.194 -0.335 2.229 1.00 54.22 H new ATOM 0 HB3 ARG A 55 -3.791 -0.630 1.221 1.00 54.22 H new ATOM 0 HG2 ARG A 55 -5.482 -1.074 -0.287 1.00 32.33 H new ATOM 0 HG3 ARG A 55 -5.191 -2.686 0.336 1.00 32.33 H new ATOM 0 HD2 ARG A 55 -7.460 -0.794 1.014 1.00 23.21 H new ATOM 0 HD3 ARG A 55 -7.559 -2.413 0.349 1.00 23.21 H new ATOM 0 HE ARG A 55 -6.742 -1.807 3.172 1.00 54.22 H new ATOM 0 HH11 ARG A 55 -8.263 -3.901 0.756 1.00 24.31 H new ATOM 0 HH12 ARG A 55 -8.811 -5.071 1.961 1.00 24.31 H new ATOM 0 HH21 ARG A 55 -7.465 -3.298 4.694 1.00 0.31 H new ATOM 0 HH22 ARG A 55 -8.362 -4.731 4.179 1.00 0.31 H new ATOM 870 N LEU A 56 -1.968 -2.688 1.795 1.00 61.12 N ATOM 871 CA LEU A 56 -0.934 -3.517 1.189 1.00 40.23 C ATOM 872 C LEU A 56 -0.650 -4.745 2.047 1.00 65.00 C ATOM 873 O LEU A 56 -0.583 -5.868 1.546 1.00 70.40 O ATOM 874 CB LEU A 56 0.353 -2.705 1.008 1.00 54.15 C ATOM 875 CG LEU A 56 0.331 -1.677 -0.121 1.00 54.41 C ATOM 876 CD1 LEU A 56 1.542 -0.761 -0.032 1.00 44.15 C ATOM 877 CD2 LEU A 56 0.290 -2.379 -1.469 1.00 42.44 C ATOM 0 H LEU A 56 -1.657 -1.748 2.041 1.00 61.12 H new ATOM 0 HA LEU A 56 -1.292 -3.849 0.215 1.00 40.23 H new ATOM 0 HB2 LEU A 56 0.569 -2.187 1.943 1.00 54.15 H new ATOM 0 HB3 LEU A 56 1.176 -3.397 0.829 1.00 54.15 H new ATOM 0 HG LEU A 56 -0.567 -1.067 -0.019 1.00 54.41 H new ATOM 0 HD11 LEU A 56 1.510 -0.035 -0.844 1.00 44.15 H new ATOM 0 HD12 LEU A 56 1.532 -0.237 0.924 1.00 44.15 H new ATOM 0 HD13 LEU A 56 2.453 -1.354 -0.111 1.00 44.15 H new ATOM 0 HD21 LEU A 56 0.275 -1.636 -2.266 1.00 42.44 H new ATOM 0 HD22 LEU A 56 1.172 -3.010 -1.578 1.00 42.44 H new ATOM 0 HD23 LEU A 56 -0.607 -2.996 -1.531 1.00 42.44 H new ATOM 889 N ARG A 57 -0.503 -4.518 3.346 1.00 1.43 N ATOM 890 CA ARG A 57 -0.143 -5.578 4.282 1.00 50.50 C ATOM 891 C ARG A 57 -1.275 -6.590 4.432 1.00 41.45 C ATOM 892 O ARG A 57 -1.037 -7.776 4.662 1.00 62.11 O ATOM 893 CB ARG A 57 0.216 -4.973 5.641 1.00 73.40 C ATOM 894 CG ARG A 57 1.271 -3.885 5.541 1.00 23.45 C ATOM 895 CD ARG A 57 1.534 -3.225 6.882 1.00 52.51 C ATOM 896 NE ARG A 57 2.239 -4.109 7.806 1.00 51.00 N ATOM 897 CZ ARG A 57 2.179 -3.993 9.129 1.00 24.44 C ATOM 898 NH1 ARG A 57 1.382 -3.087 9.689 1.00 3.13 N ATOM 899 NH2 ARG A 57 2.912 -4.789 9.894 1.00 64.22 N ATOM 0 H ARG A 57 -0.628 -3.603 3.779 1.00 1.43 H new ATOM 0 HA ARG A 57 0.724 -6.105 3.885 1.00 50.50 H new ATOM 0 HB2 ARG A 57 -0.683 -4.560 6.099 1.00 73.40 H new ATOM 0 HB3 ARG A 57 0.576 -5.762 6.301 1.00 73.40 H new ATOM 0 HG2 ARG A 57 2.198 -4.313 5.159 1.00 23.45 H new ATOM 0 HG3 ARG A 57 0.948 -3.131 4.823 1.00 23.45 H new ATOM 0 HD2 ARG A 57 2.121 -2.319 6.730 1.00 52.51 H new ATOM 0 HD3 ARG A 57 0.587 -2.920 7.326 1.00 52.51 H new ATOM 0 HE ARG A 57 2.810 -4.858 7.414 1.00 51.00 H new ATOM 0 HH11 ARG A 57 0.813 -2.477 9.103 1.00 3.13 H new ATOM 0 HH12 ARG A 57 1.340 -3.003 10.705 1.00 3.13 H new ATOM 0 HH21 ARG A 57 3.520 -5.488 9.467 1.00 64.22 H new ATOM 0 HH22 ARG A 57 2.868 -4.703 10.909 1.00 64.22 H new ATOM 913 N ALA A 58 -2.509 -6.121 4.305 1.00 5.44 N ATOM 914 CA ALA A 58 -3.666 -7.003 4.370 1.00 62.15 C ATOM 915 C ALA A 58 -3.736 -7.896 3.135 1.00 3.10 C ATOM 916 O ALA A 58 -4.043 -9.086 3.232 1.00 61.45 O ATOM 917 CB ALA A 58 -4.947 -6.198 4.518 1.00 51.22 C ATOM 0 H ALA A 58 -2.734 -5.137 4.157 1.00 5.44 H new ATOM 0 HA ALA A 58 -3.557 -7.641 5.247 1.00 62.15 H new ATOM 0 HB1 ALA A 58 -5.799 -6.876 4.565 1.00 51.22 H new ATOM 0 HB2 ALA A 58 -4.902 -5.608 5.433 1.00 51.22 H new ATOM 0 HB3 ALA A 58 -5.059 -5.532 3.662 1.00 51.22 H new ATOM 923 N TYR A 59 -3.442 -7.316 1.979 1.00 22.10 N ATOM 924 CA TYR A 59 -3.465 -8.051 0.720 1.00 53.43 C ATOM 925 C TYR A 59 -2.321 -9.054 0.652 1.00 1.31 C ATOM 926 O TYR A 59 -2.536 -10.233 0.383 1.00 10.14 O ATOM 927 CB TYR A 59 -3.384 -7.080 -0.461 1.00 32.44 C ATOM 928 CG TYR A 59 -3.220 -7.761 -1.804 1.00 73.02 C ATOM 929 CD1 TYR A 59 -4.226 -8.563 -2.329 1.00 72.44 C ATOM 930 CD2 TYR A 59 -2.054 -7.605 -2.542 1.00 45.12 C ATOM 931 CE1 TYR A 59 -4.075 -9.187 -3.552 1.00 13.44 C ATOM 932 CE2 TYR A 59 -1.896 -8.226 -3.766 1.00 32.52 C ATOM 933 CZ TYR A 59 -2.908 -9.016 -4.264 1.00 71.22 C ATOM 934 OH TYR A 59 -2.753 -9.642 -5.482 1.00 54.22 O ATOM 0 H TYR A 59 -3.183 -6.334 1.886 1.00 22.10 H new ATOM 0 HA TYR A 59 -4.405 -8.601 0.666 1.00 53.43 H new ATOM 0 HB2 TYR A 59 -4.288 -6.471 -0.481 1.00 32.44 H new ATOM 0 HB3 TYR A 59 -2.546 -6.401 -0.304 1.00 32.44 H new ATOM 0 HD1 TYR A 59 -5.141 -8.701 -1.772 1.00 72.44 H new ATOM 0 HD2 TYR A 59 -1.258 -6.988 -2.153 1.00 45.12 H new ATOM 0 HE1 TYR A 59 -4.867 -9.805 -3.948 1.00 13.44 H new ATOM 0 HE2 TYR A 59 -0.984 -8.093 -4.329 1.00 32.52 H new ATOM 0 HH TYR A 59 -1.875 -9.418 -5.855 1.00 54.22 H new ATOM 944 N GLN A 60 -1.112 -8.581 0.919 1.00 43.34 N ATOM 945 CA GLN A 60 0.085 -9.413 0.824 1.00 44.22 C ATOM 946 C GLN A 60 0.010 -10.642 1.722 1.00 32.35 C ATOM 947 O GLN A 60 0.512 -11.708 1.368 1.00 34.23 O ATOM 948 CB GLN A 60 1.326 -8.590 1.161 1.00 62.15 C ATOM 949 CG GLN A 60 1.770 -7.691 0.021 1.00 33.35 C ATOM 950 CD GLN A 60 2.309 -8.471 -1.166 1.00 40.24 C ATOM 951 OE1 GLN A 60 2.186 -8.041 -2.312 1.00 41.44 O ATOM 952 NE2 GLN A 60 2.921 -9.616 -0.902 1.00 23.44 N ATOM 0 H GLN A 60 -0.931 -7.619 1.205 1.00 43.34 H new ATOM 0 HA GLN A 60 0.151 -9.768 -0.204 1.00 44.22 H new ATOM 0 HB2 GLN A 60 1.122 -7.979 2.040 1.00 62.15 H new ATOM 0 HB3 GLN A 60 2.142 -9.264 1.424 1.00 62.15 H new ATOM 0 HG2 GLN A 60 0.928 -7.080 -0.303 1.00 33.35 H new ATOM 0 HG3 GLN A 60 2.539 -7.008 0.381 1.00 33.35 H new ATOM 0 HE21 GLN A 60 3.003 -9.940 0.062 1.00 23.44 H new ATOM 0 HE22 GLN A 60 3.310 -10.174 -1.662 1.00 23.44 H new ATOM 961 N ASP A 61 -0.621 -10.496 2.877 1.00 53.32 N ATOM 962 CA ASP A 61 -0.757 -11.606 3.812 1.00 25.05 C ATOM 963 C ASP A 61 -1.680 -12.688 3.257 1.00 42.35 C ATOM 964 O ASP A 61 -1.357 -13.876 3.300 1.00 73.35 O ATOM 965 CB ASP A 61 -1.284 -11.109 5.158 1.00 35.43 C ATOM 966 CG ASP A 61 -1.533 -12.235 6.141 1.00 12.33 C ATOM 967 OD1 ASP A 61 -0.557 -12.752 6.733 1.00 0.23 O ATOM 968 OD2 ASP A 61 -2.706 -12.609 6.330 1.00 53.41 O ATOM 0 H ASP A 61 -1.046 -9.623 3.190 1.00 53.32 H new ATOM 0 HA ASP A 61 0.231 -12.042 3.956 1.00 25.05 H new ATOM 0 HB2 ASP A 61 -0.568 -10.409 5.588 1.00 35.43 H new ATOM 0 HB3 ASP A 61 -2.212 -10.559 5.000 1.00 35.43 H new ATOM 973 N GLN A 62 -2.810 -12.275 2.696 1.00 45.14 N ATOM 974 CA GLN A 62 -3.826 -13.221 2.244 1.00 35.22 C ATOM 975 C GLN A 62 -3.471 -13.838 0.890 1.00 1.31 C ATOM 976 O GLN A 62 -4.196 -14.695 0.385 1.00 4.32 O ATOM 977 CB GLN A 62 -5.198 -12.548 2.181 1.00 43.45 C ATOM 978 CG GLN A 62 -5.264 -11.374 1.226 1.00 11.41 C ATOM 979 CD GLN A 62 -6.595 -10.659 1.284 1.00 3.51 C ATOM 980 OE1 GLN A 62 -7.524 -10.992 0.551 1.00 45.33 O ATOM 981 NE2 GLN A 62 -6.696 -9.670 2.156 1.00 22.24 N ATOM 0 H GLN A 62 -3.047 -11.295 2.543 1.00 45.14 H new ATOM 0 HA GLN A 62 -3.863 -14.030 2.973 1.00 35.22 H new ATOM 0 HB2 GLN A 62 -5.941 -13.288 1.883 1.00 43.45 H new ATOM 0 HB3 GLN A 62 -5.470 -12.207 3.180 1.00 43.45 H new ATOM 0 HG2 GLN A 62 -4.466 -10.671 1.463 1.00 11.41 H new ATOM 0 HG3 GLN A 62 -5.087 -11.725 0.209 1.00 11.41 H new ATOM 0 HE21 GLN A 62 -5.900 -9.426 2.745 1.00 22.24 H new ATOM 0 HE22 GLN A 62 -7.570 -9.151 2.239 1.00 22.24 H new