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= -1.34 K(o=-1.3,f=0) USER MOD Single : A 29 MET CE :methyl 176:sc= -2.55! (180deg=-2.6!) USER MOD Single : A 30 LYS NZ :NH3+ 162:sc= -0.08 (180deg=-0.491) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.966 K(o=-0.97,f=-0.035) 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= -0.501 USER MOD Single : A 49 LYS NZ :NH3+ -155:sc= 1.34 (180deg=1.23) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0047 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.241 K(o=-0.24,f=-1.2) USER MOD Single : A 62 GLN : amide:sc= 0.525 K(o=0.52,f=-0.0061) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 5.765 -7.050 0.039 1.00 3.02 N ATOM 314 CA LEU A 22 5.869 -5.629 0.343 1.00 53.10 C ATOM 315 C LEU A 22 7.295 -5.230 0.692 1.00 11.24 C ATOM 316 O LEU A 22 8.046 -6.015 1.274 1.00 32.23 O ATOM 317 CB LEU A 22 4.962 -5.266 1.517 1.00 4.30 C ATOM 318 CG LEU A 22 3.473 -5.500 1.300 1.00 2.32 C ATOM 319 CD1 LEU A 22 2.700 -5.114 2.551 1.00 42.13 C ATOM 320 CD2 LEU A 22 2.980 -4.710 0.100 1.00 55.33 C ATOM 0 HA LEU A 22 5.560 -5.090 -0.553 1.00 53.10 H new ATOM 0 HB2 LEU A 22 5.278 -5.841 2.387 1.00 4.30 H new ATOM 0 HB3 LEU A 22 5.114 -4.214 1.758 1.00 4.30 H new ATOM 0 HG LEU A 22 3.308 -6.559 1.100 1.00 2.32 H new ATOM 0 HD11 LEU A 22 1.636 -5.284 2.388 1.00 42.13 H new ATOM 0 HD12 LEU A 22 3.040 -5.720 3.390 1.00 42.13 H new ATOM 0 HD13 LEU A 22 2.869 -4.060 2.773 1.00 42.13 H new ATOM 0 HD21 LEU A 22 1.914 -4.889 -0.040 1.00 55.33 H new ATOM 0 HD22 LEU A 22 3.150 -3.647 0.269 1.00 55.33 H new ATOM 0 HD23 LEU A 22 3.522 -5.027 -0.791 1.00 55.33 H new ATOM 332 N PRO A 23 7.687 -4.000 0.333 1.00 14.35 N ATOM 333 CA PRO A 23 8.940 -3.408 0.803 1.00 65.35 C ATOM 334 C PRO A 23 8.848 -3.076 2.289 1.00 63.42 C ATOM 335 O PRO A 23 7.757 -2.852 2.813 1.00 15.42 O ATOM 336 CB PRO A 23 9.076 -2.134 -0.034 1.00 11.42 C ATOM 337 CG PRO A 23 7.682 -1.791 -0.431 1.00 51.54 C ATOM 338 CD PRO A 23 6.949 -3.097 -0.567 1.00 71.13 C ATOM 0 HA PRO A 23 9.795 -4.075 0.693 1.00 65.35 H new ATOM 0 HB2 PRO A 23 9.533 -1.329 0.542 1.00 11.42 H new ATOM 0 HB3 PRO A 23 9.707 -2.300 -0.907 1.00 11.42 H new ATOM 0 HG2 PRO A 23 7.209 -1.156 0.318 1.00 51.54 H new ATOM 0 HG3 PRO A 23 7.670 -1.239 -1.371 1.00 51.54 H new ATOM 0 HD2 PRO A 23 5.904 -3.003 -0.273 1.00 71.13 H new ATOM 0 HD3 PRO A 23 6.960 -3.458 -1.595 1.00 71.13 H new ATOM 346 N ALA A 24 9.981 -3.049 2.968 1.00 71.00 N ATOM 347 CA ALA A 24 9.995 -2.810 4.406 1.00 60.41 C ATOM 348 C ALA A 24 9.966 -1.319 4.724 1.00 12.42 C ATOM 349 O ALA A 24 9.999 -0.922 5.886 1.00 34.03 O ATOM 350 CB ALA A 24 11.216 -3.462 5.033 1.00 40.13 C ATOM 0 H ALA A 24 10.902 -3.189 2.552 1.00 71.00 H new ATOM 0 HA ALA A 24 9.096 -3.257 4.830 1.00 60.41 H new ATOM 0 HB1 ALA A 24 11.216 -3.277 6.107 1.00 40.13 H new ATOM 0 HB2 ALA A 24 11.189 -4.536 4.850 1.00 40.13 H new ATOM 0 HB3 ALA A 24 12.120 -3.041 4.592 1.00 40.13 H new ATOM 356 N ASN A 25 9.897 -0.496 3.687 1.00 54.43 N ATOM 357 CA ASN A 25 9.897 0.959 3.846 1.00 61.32 C ATOM 358 C ASN A 25 8.505 1.541 3.632 1.00 43.11 C ATOM 359 O ASN A 25 8.368 2.642 3.110 1.00 62.13 O ATOM 360 CB ASN A 25 10.869 1.601 2.853 1.00 3.42 C ATOM 361 CG ASN A 25 12.309 1.623 3.340 1.00 40.13 C ATOM 362 OD1 ASN A 25 13.096 2.480 2.935 1.00 3.00 O ATOM 363 ND2 ASN A 25 12.666 0.696 4.214 1.00 2.25 N ATOM 0 H ASN A 25 9.840 -0.810 2.718 1.00 54.43 H new ATOM 0 HA ASN A 25 10.213 1.178 4.866 1.00 61.32 H new ATOM 0 HB2 ASN A 25 10.822 1.059 1.909 1.00 3.42 H new ATOM 0 HB3 ASN A 25 10.547 2.622 2.651 1.00 3.42 H new ATOM 0 HD21 ASN A 25 13.620 0.675 4.575 1.00 2.25 H new ATOM 0 HD22 ASN A 25 11.987 0.002 4.527 1.00 2.25 H new ATOM 370 N LEU A 26 7.481 0.815 4.069 1.00 0.12 N ATOM 371 CA LEU A 26 6.091 1.230 3.865 1.00 34.10 C ATOM 372 C LEU A 26 5.812 2.609 4.466 1.00 41.12 C ATOM 373 O LEU A 26 5.119 3.428 3.866 1.00 52.32 O ATOM 374 CB LEU A 26 5.134 0.200 4.469 1.00 72.41 C ATOM 375 CG LEU A 26 5.152 -1.178 3.803 1.00 60.55 C ATOM 376 CD1 LEU A 26 4.211 -2.130 4.525 1.00 53.44 C ATOM 377 CD2 LEU A 26 4.772 -1.067 2.332 1.00 31.33 C ATOM 0 H LEU A 26 7.585 -0.068 4.569 1.00 0.12 H new ATOM 0 HA LEU A 26 5.927 1.294 2.789 1.00 34.10 H new ATOM 0 HB2 LEU A 26 5.376 0.078 5.525 1.00 72.41 H new ATOM 0 HB3 LEU A 26 4.120 0.597 4.418 1.00 72.41 H new ATOM 0 HG LEU A 26 6.164 -1.577 3.867 1.00 60.55 H new ATOM 0 HD11 LEU A 26 4.236 -3.105 4.038 1.00 53.44 H new ATOM 0 HD12 LEU A 26 4.525 -2.234 5.563 1.00 53.44 H new ATOM 0 HD13 LEU A 26 3.196 -1.734 4.491 1.00 53.44 H new ATOM 0 HD21 LEU A 26 4.790 -2.057 1.876 1.00 31.33 H new ATOM 0 HD22 LEU A 26 3.770 -0.646 2.246 1.00 31.33 H new ATOM 0 HD23 LEU A 26 5.483 -0.418 1.820 1.00 31.33 H new ATOM 389 N ASP A 27 6.361 2.865 5.646 1.00 34.53 N ATOM 390 CA ASP A 27 6.137 4.137 6.327 1.00 54.52 C ATOM 391 C ASP A 27 7.078 5.204 5.783 1.00 52.24 C ATOM 392 O ASP A 27 6.857 6.402 5.966 1.00 13.43 O ATOM 393 CB ASP A 27 6.334 3.981 7.835 1.00 30.02 C ATOM 394 CG ASP A 27 5.885 5.205 8.609 1.00 13.31 C ATOM 395 OD1 ASP A 27 4.658 5.411 8.740 1.00 5.03 O ATOM 396 OD2 ASP A 27 6.748 5.952 9.115 1.00 72.11 O ATOM 0 H ASP A 27 6.962 2.214 6.151 1.00 34.53 H new ATOM 0 HA ASP A 27 5.109 4.448 6.141 1.00 54.52 H new ATOM 0 HB2 ASP A 27 5.777 3.111 8.183 1.00 30.02 H new ATOM 0 HB3 ASP A 27 7.387 3.790 8.043 1.00 30.02 H new ATOM 401 N ASP A 28 8.121 4.757 5.101 1.00 63.35 N ATOM 402 CA ASP A 28 9.084 5.660 4.483 1.00 42.41 C ATOM 403 C ASP A 28 8.581 6.102 3.114 1.00 62.32 C ATOM 404 O ASP A 28 9.149 6.993 2.479 1.00 72.22 O ATOM 405 CB ASP A 28 10.445 4.975 4.334 1.00 50.34 C ATOM 406 CG ASP A 28 11.101 4.654 5.661 1.00 53.22 C ATOM 407 OD1 ASP A 28 10.849 3.562 6.210 1.00 13.15 O ATOM 408 OD2 ASP A 28 11.877 5.494 6.163 1.00 12.23 O ATOM 0 H ASP A 28 8.324 3.767 4.960 1.00 63.35 H new ATOM 0 HA ASP A 28 9.198 6.533 5.125 1.00 42.41 H new ATOM 0 HB2 ASP A 28 10.320 4.053 3.766 1.00 50.34 H new ATOM 0 HB3 ASP A 28 11.107 5.619 3.755 1.00 50.34 H new ATOM 413 N MET A 29 7.512 5.468 2.660 1.00 50.51 N ATOM 414 CA MET A 29 6.932 5.779 1.365 1.00 50.24 C ATOM 415 C MET A 29 5.797 6.782 1.514 1.00 11.24 C ATOM 416 O MET A 29 5.094 6.798 2.525 1.00 30.34 O ATOM 417 CB MET A 29 6.430 4.504 0.687 1.00 24.10 C ATOM 418 CG MET A 29 7.544 3.540 0.312 1.00 42.05 C ATOM 419 SD MET A 29 6.931 1.987 -0.374 1.00 44.31 S ATOM 420 CE MET A 29 6.058 2.569 -1.824 1.00 42.41 C ATOM 0 H MET A 29 7.027 4.732 3.172 1.00 50.51 H new ATOM 0 HA MET A 29 7.705 6.225 0.739 1.00 50.24 H new ATOM 0 HB2 MET A 29 5.731 3.998 1.353 1.00 24.10 H new ATOM 0 HB3 MET A 29 5.875 4.774 -0.212 1.00 24.10 H new ATOM 0 HG2 MET A 29 8.201 4.018 -0.415 1.00 42.05 H new ATOM 0 HG3 MET A 29 8.146 3.328 1.195 1.00 42.05 H new ATOM 0 HE1 MET A 29 5.684 1.716 -2.391 1.00 42.41 H new ATOM 0 HE2 MET A 29 5.221 3.196 -1.517 1.00 42.41 H new ATOM 0 HE3 MET A 29 6.737 3.150 -2.448 1.00 42.41 H new ATOM 430 N LYS A 30 5.640 7.632 0.509 1.00 50.25 N ATOM 431 CA LYS A 30 4.598 8.648 0.513 1.00 4.53 C ATOM 432 C LYS A 30 3.272 8.068 0.050 1.00 44.23 C ATOM 433 O LYS A 30 3.206 6.922 -0.392 1.00 24.32 O ATOM 434 CB LYS A 30 4.994 9.803 -0.402 1.00 61.23 C ATOM 435 CG LYS A 30 6.287 10.470 0.009 1.00 24.54 C ATOM 436 CD LYS A 30 6.728 11.494 -1.014 1.00 5.10 C ATOM 437 CE LYS A 30 8.048 12.116 -0.617 1.00 3.31 C ATOM 438 NZ LYS A 30 9.126 11.099 -0.497 1.00 53.12 N ATOM 0 H LYS A 30 6.226 7.637 -0.326 1.00 50.25 H new ATOM 0 HA LYS A 30 4.482 9.011 1.534 1.00 4.53 H new ATOM 0 HB2 LYS A 30 5.092 9.433 -1.423 1.00 61.23 H new ATOM 0 HB3 LYS A 30 4.195 10.545 -0.407 1.00 61.23 H new ATOM 0 HG2 LYS A 30 6.157 10.953 0.977 1.00 24.54 H new ATOM 0 HG3 LYS A 30 7.065 9.716 0.130 1.00 24.54 H new ATOM 0 HD2 LYS A 30 6.823 11.021 -1.991 1.00 5.10 H new ATOM 0 HD3 LYS A 30 5.969 12.270 -1.109 1.00 5.10 H new ATOM 0 HE2 LYS A 30 8.334 12.863 -1.357 1.00 3.31 H new ATOM 0 HE3 LYS A 30 7.933 12.637 0.334 1.00 3.31 H new ATOM 0 HZ1 LYS A 30 10.053 11.570 -0.528 1.00 53.12 H new ATOM 0 HZ2 LYS A 30 9.025 10.591 0.405 1.00 53.12 H new ATOM 0 HZ3 LYS A 30 9.055 10.423 -1.284 1.00 53.12 H new ATOM 452 N VAL A 31 2.232 8.880 0.123 1.00 41.11 N ATOM 453 CA VAL A 31 0.901 8.464 -0.295 1.00 65.44 C ATOM 454 C VAL A 31 0.907 8.107 -1.781 1.00 12.52 C ATOM 455 O VAL A 31 0.397 7.063 -2.187 1.00 65.22 O ATOM 456 CB VAL A 31 -0.139 9.576 -0.041 1.00 32.43 C ATOM 457 CG1 VAL A 31 -1.549 9.088 -0.350 1.00 0.12 C ATOM 458 CG2 VAL A 31 -0.047 10.083 1.392 1.00 11.33 C ATOM 0 H VAL A 31 2.283 9.838 0.470 1.00 41.11 H new ATOM 0 HA VAL A 31 0.624 7.590 0.294 1.00 65.44 H new ATOM 0 HB VAL A 31 0.085 10.405 -0.713 1.00 32.43 H new ATOM 0 HG11 VAL A 31 -2.261 9.891 -0.162 1.00 0.12 H new ATOM 0 HG12 VAL A 31 -1.609 8.787 -1.396 1.00 0.12 H new ATOM 0 HG13 VAL A 31 -1.787 8.236 0.287 1.00 0.12 H new ATOM 0 HG21 VAL A 31 -0.789 10.866 1.549 1.00 11.33 H new ATOM 0 HG22 VAL A 31 -0.236 9.260 2.082 1.00 11.33 H new ATOM 0 HG23 VAL A 31 0.950 10.486 1.572 1.00 11.33 H new ATOM 468 N ALA A 32 1.521 8.973 -2.580 1.00 24.41 N ATOM 469 CA ALA A 32 1.644 8.748 -4.013 1.00 31.15 C ATOM 470 C ALA A 32 2.449 7.484 -4.300 1.00 72.23 C ATOM 471 O ALA A 32 2.101 6.707 -5.192 1.00 70.30 O ATOM 472 CB ALA A 32 2.291 9.951 -4.682 1.00 45.23 C ATOM 0 H ALA A 32 1.943 9.843 -2.255 1.00 24.41 H new ATOM 0 HA ALA A 32 0.643 8.613 -4.424 1.00 31.15 H new ATOM 0 HB1 ALA A 32 2.377 9.769 -5.753 1.00 45.23 H new ATOM 0 HB2 ALA A 32 1.677 10.836 -4.512 1.00 45.23 H new ATOM 0 HB3 ALA A 32 3.283 10.112 -4.261 1.00 45.23 H new ATOM 478 N GLU A 33 3.515 7.278 -3.532 1.00 5.05 N ATOM 479 CA GLU A 33 4.357 6.096 -3.694 1.00 63.43 C ATOM 480 C GLU A 33 3.575 4.822 -3.390 1.00 55.03 C ATOM 481 O GLU A 33 3.675 3.834 -4.121 1.00 4.42 O ATOM 482 CB GLU A 33 5.583 6.179 -2.781 1.00 41.21 C ATOM 483 CG GLU A 33 6.499 7.348 -3.093 1.00 72.34 C ATOM 484 CD GLU A 33 7.008 7.319 -4.519 1.00 74.34 C ATOM 485 OE1 GLU A 33 7.878 6.477 -4.830 1.00 32.02 O ATOM 486 OE2 GLU A 33 6.551 8.147 -5.330 1.00 2.34 O ATOM 0 H GLU A 33 3.816 7.913 -2.793 1.00 5.05 H new ATOM 0 HA GLU A 33 4.687 6.063 -4.732 1.00 63.43 H new ATOM 0 HB2 GLU A 33 5.250 6.256 -1.746 1.00 41.21 H new ATOM 0 HB3 GLU A 33 6.150 5.252 -2.865 1.00 41.21 H new ATOM 0 HG2 GLU A 33 5.964 8.282 -2.920 1.00 72.34 H new ATOM 0 HG3 GLU A 33 7.346 7.335 -2.407 1.00 72.34 H new ATOM 493 N LEU A 34 2.794 4.851 -2.316 1.00 73.02 N ATOM 494 CA LEU A 34 2.012 3.690 -1.904 1.00 14.11 C ATOM 495 C LEU A 34 0.939 3.353 -2.935 1.00 24.31 C ATOM 496 O LEU A 34 0.690 2.182 -3.219 1.00 63.21 O ATOM 497 CB LEU A 34 1.369 3.939 -0.540 1.00 72.32 C ATOM 498 CG LEU A 34 2.350 4.116 0.620 1.00 3.41 C ATOM 499 CD1 LEU A 34 1.606 4.519 1.882 1.00 73.43 C ATOM 500 CD2 LEU A 34 3.130 2.833 0.859 1.00 22.23 C ATOM 0 H LEU A 34 2.685 5.667 -1.714 1.00 73.02 H new ATOM 0 HA LEU A 34 2.690 2.840 -1.828 1.00 14.11 H new ATOM 0 HB2 LEU A 34 0.746 4.831 -0.607 1.00 72.32 H new ATOM 0 HB3 LEU A 34 0.707 3.104 -0.311 1.00 72.32 H new ATOM 0 HG LEU A 34 3.054 4.906 0.359 1.00 3.41 H new ATOM 0 HD11 LEU A 34 2.316 4.642 2.700 1.00 73.43 H new ATOM 0 HD12 LEU A 34 1.083 5.460 1.711 1.00 73.43 H new ATOM 0 HD13 LEU A 34 0.884 3.745 2.142 1.00 73.43 H new ATOM 0 HD21 LEU A 34 3.823 2.978 1.688 1.00 22.23 H new ATOM 0 HD22 LEU A 34 2.438 2.026 1.101 1.00 22.23 H new ATOM 0 HD23 LEU A 34 3.689 2.574 -0.040 1.00 22.23 H new ATOM 512 N LYS A 35 0.319 4.386 -3.504 1.00 31.14 N ATOM 513 CA LYS A 35 -0.727 4.201 -4.509 1.00 32.23 C ATOM 514 C LYS A 35 -0.200 3.454 -5.731 1.00 54.12 C ATOM 515 O LYS A 35 -0.931 2.685 -6.359 1.00 74.13 O ATOM 516 CB LYS A 35 -1.316 5.551 -4.925 1.00 40.12 C ATOM 517 CG LYS A 35 -2.176 6.186 -3.846 1.00 22.35 C ATOM 518 CD LYS A 35 -2.672 7.557 -4.259 1.00 71.23 C ATOM 519 CE LYS A 35 -3.601 8.143 -3.211 1.00 11.01 C ATOM 520 NZ LYS A 35 -4.036 9.517 -3.563 1.00 71.21 N ATOM 0 H LYS A 35 0.523 5.361 -3.286 1.00 31.14 H new ATOM 0 HA LYS A 35 -1.515 3.596 -4.060 1.00 32.23 H new ATOM 0 HB2 LYS A 35 -0.504 6.231 -5.181 1.00 40.12 H new ATOM 0 HB3 LYS A 35 -1.915 5.417 -5.826 1.00 40.12 H new ATOM 0 HG2 LYS A 35 -3.028 5.540 -3.632 1.00 22.35 H new ATOM 0 HG3 LYS A 35 -1.600 6.270 -2.924 1.00 22.35 H new ATOM 0 HD2 LYS A 35 -1.823 8.224 -4.410 1.00 71.23 H new ATOM 0 HD3 LYS A 35 -3.195 7.486 -5.213 1.00 71.23 H new ATOM 0 HE2 LYS A 35 -4.476 7.502 -3.102 1.00 11.01 H new ATOM 0 HE3 LYS A 35 -3.095 8.159 -2.246 1.00 11.01 H new ATOM 0 HZ1 LYS A 35 -4.669 9.881 -2.822 1.00 71.21 H new ATOM 0 HZ2 LYS A 35 -3.203 10.135 -3.642 1.00 71.21 H new ATOM 0 HZ3 LYS A 35 -4.541 9.499 -4.472 1.00 71.21 H new ATOM 534 N GLN A 36 1.069 3.669 -6.057 1.00 55.34 N ATOM 535 CA GLN A 36 1.706 2.952 -7.155 1.00 13.30 C ATOM 536 C GLN A 36 1.751 1.464 -6.844 1.00 72.11 C ATOM 537 O GLN A 36 1.341 0.636 -7.655 1.00 22.34 O ATOM 538 CB GLN A 36 3.125 3.477 -7.401 1.00 34.43 C ATOM 539 CG GLN A 36 3.176 4.938 -7.820 1.00 53.13 C ATOM 540 CD GLN A 36 2.540 5.193 -9.174 1.00 34.20 C ATOM 541 OE1 GLN A 36 1.975 6.260 -9.409 1.00 75.34 O ATOM 542 NE2 GLN A 36 2.644 4.230 -10.081 1.00 4.24 N ATOM 0 H GLN A 36 1.677 4.333 -5.577 1.00 55.34 H new ATOM 0 HA GLN A 36 1.118 3.115 -8.058 1.00 13.30 H new ATOM 0 HB2 GLN A 36 3.712 3.349 -6.492 1.00 34.43 H new ATOM 0 HB3 GLN A 36 3.598 2.871 -8.174 1.00 34.43 H new ATOM 0 HG2 GLN A 36 2.670 5.543 -7.068 1.00 53.13 H new ATOM 0 HG3 GLN A 36 4.215 5.266 -7.846 1.00 53.13 H new ATOM 0 HE21 GLN A 36 3.120 3.359 -9.848 1.00 4.24 H new ATOM 0 HE22 GLN A 36 2.248 4.361 -11.012 1.00 4.24 H new ATOM 551 N GLU A 37 2.222 1.142 -5.645 1.00 11.41 N ATOM 552 CA GLU A 37 2.338 -0.240 -5.204 1.00 15.23 C ATOM 553 C GLU A 37 0.971 -0.908 -5.104 1.00 3.45 C ATOM 554 O GLU A 37 0.838 -2.108 -5.354 1.00 65.10 O ATOM 555 CB GLU A 37 3.044 -0.298 -3.850 1.00 5.10 C ATOM 556 CG GLU A 37 4.512 0.081 -3.913 1.00 42.13 C ATOM 557 CD GLU A 37 5.290 -0.797 -4.868 1.00 25.02 C ATOM 558 OE1 GLU A 37 5.505 -1.984 -4.552 1.00 23.22 O ATOM 559 OE2 GLU A 37 5.679 -0.312 -5.947 1.00 32.14 O ATOM 0 H GLU A 37 2.532 1.827 -4.956 1.00 11.41 H new ATOM 0 HA GLU A 37 2.926 -0.781 -5.945 1.00 15.23 H new ATOM 0 HB2 GLU A 37 2.535 0.370 -3.155 1.00 5.10 H new ATOM 0 HB3 GLU A 37 2.955 -1.306 -3.446 1.00 5.10 H new ATOM 0 HG2 GLU A 37 4.603 1.122 -4.223 1.00 42.13 H new ATOM 0 HG3 GLU A 37 4.948 0.006 -2.917 1.00 42.13 H new ATOM 566 N LEU A 38 -0.030 -0.128 -4.726 1.00 63.31 N ATOM 567 CA LEU A 38 -1.390 -0.628 -4.603 1.00 1.13 C ATOM 568 C LEU A 38 -1.936 -1.091 -5.949 1.00 71.41 C ATOM 569 O LEU A 38 -2.258 -2.266 -6.124 1.00 72.53 O ATOM 570 CB LEU A 38 -2.304 0.453 -4.025 1.00 12.45 C ATOM 571 CG LEU A 38 -2.132 0.731 -2.531 1.00 65.22 C ATOM 572 CD1 LEU A 38 -2.831 2.023 -2.153 1.00 22.32 C ATOM 573 CD2 LEU A 38 -2.683 -0.423 -1.705 1.00 71.21 C ATOM 0 H LEU A 38 0.076 0.861 -4.498 1.00 63.31 H new ATOM 0 HA LEU A 38 -1.366 -1.484 -3.928 1.00 1.13 H new ATOM 0 HB2 LEU A 38 -2.132 1.380 -4.571 1.00 12.45 H new ATOM 0 HB3 LEU A 38 -3.339 0.164 -4.206 1.00 12.45 H new ATOM 0 HG LEU A 38 -1.067 0.831 -2.320 1.00 65.22 H new ATOM 0 HD11 LEU A 38 -2.701 2.209 -1.087 1.00 22.32 H new ATOM 0 HD12 LEU A 38 -2.401 2.849 -2.720 1.00 22.32 H new ATOM 0 HD13 LEU A 38 -3.894 1.941 -2.380 1.00 22.32 H new ATOM 0 HD21 LEU A 38 -2.552 -0.207 -0.645 1.00 71.21 H new ATOM 0 HD22 LEU A 38 -3.744 -0.551 -1.921 1.00 71.21 H new ATOM 0 HD23 LEU A 38 -2.149 -1.339 -1.957 1.00 71.21 H new ATOM 585 N LYS A 39 -2.021 -0.175 -6.903 1.00 23.43 N ATOM 586 CA LYS A 39 -2.676 -0.467 -8.170 1.00 52.02 C ATOM 587 C LYS A 39 -1.910 -1.506 -8.988 1.00 1.33 C ATOM 588 O LYS A 39 -2.506 -2.234 -9.779 1.00 45.24 O ATOM 589 CB LYS A 39 -2.894 0.814 -8.979 1.00 60.51 C ATOM 590 CG LYS A 39 -1.623 1.561 -9.352 1.00 31.21 C ATOM 591 CD LYS A 39 -1.956 2.896 -10.003 1.00 0.10 C ATOM 592 CE LYS A 39 -2.790 2.708 -11.261 1.00 11.21 C ATOM 593 NZ LYS A 39 -3.473 3.963 -11.666 1.00 22.33 N ATOM 0 H LYS A 39 -1.647 0.771 -6.825 1.00 23.43 H new ATOM 0 HA LYS A 39 -3.650 -0.898 -7.937 1.00 52.02 H new ATOM 0 HB2 LYS A 39 -3.431 0.562 -9.893 1.00 60.51 H new ATOM 0 HB3 LYS A 39 -3.536 1.483 -8.406 1.00 60.51 H new ATOM 0 HG2 LYS A 39 -1.017 1.726 -8.461 1.00 31.21 H new ATOM 0 HG3 LYS A 39 -1.027 0.956 -10.035 1.00 31.21 H new ATOM 0 HD2 LYS A 39 -2.499 3.522 -9.295 1.00 0.10 H new ATOM 0 HD3 LYS A 39 -1.034 3.421 -10.251 1.00 0.10 H new ATOM 0 HE2 LYS A 39 -2.149 2.365 -12.073 1.00 11.21 H new ATOM 0 HE3 LYS A 39 -3.533 1.929 -11.091 1.00 11.21 H new ATOM 0 HZ1 LYS A 39 -4.031 3.792 -12.527 1.00 22.33 H new ATOM 0 HZ2 LYS A 39 -4.104 4.277 -10.901 1.00 22.33 H new ATOM 0 HZ3 LYS A 39 -2.763 4.700 -11.854 1.00 22.33 H new ATOM 607 N LEU A 40 -0.599 -1.597 -8.779 1.00 63.52 N ATOM 608 CA LEU A 40 0.204 -2.608 -9.462 1.00 55.42 C ATOM 609 C LEU A 40 -0.138 -4.005 -8.951 1.00 62.45 C ATOM 610 O LEU A 40 0.080 -5.002 -9.638 1.00 53.12 O ATOM 611 CB LEU A 40 1.701 -2.336 -9.287 1.00 54.21 C ATOM 612 CG LEU A 40 2.226 -1.093 -10.007 1.00 41.35 C ATOM 613 CD1 LEU A 40 3.719 -0.935 -9.775 1.00 4.35 C ATOM 614 CD2 LEU A 40 1.918 -1.166 -11.497 1.00 2.13 C ATOM 0 H LEU A 40 -0.074 -0.990 -8.149 1.00 63.52 H new ATOM 0 HA LEU A 40 -0.032 -2.555 -10.525 1.00 55.42 H new ATOM 0 HB2 LEU A 40 1.914 -2.237 -8.223 1.00 54.21 H new ATOM 0 HB3 LEU A 40 2.256 -3.204 -9.643 1.00 54.21 H new ATOM 0 HG LEU A 40 1.721 -0.219 -9.597 1.00 41.35 H new ATOM 0 HD11 LEU A 40 4.076 -0.046 -10.294 1.00 4.35 H new ATOM 0 HD12 LEU A 40 3.913 -0.834 -8.707 1.00 4.35 H new ATOM 0 HD13 LEU A 40 4.241 -1.812 -10.157 1.00 4.35 H new ATOM 0 HD21 LEU A 40 2.299 -0.273 -11.992 1.00 2.13 H new ATOM 0 HD22 LEU A 40 2.394 -2.049 -11.924 1.00 2.13 H new ATOM 0 HD23 LEU A 40 0.840 -1.229 -11.643 1.00 2.13 H new ATOM 626 N ARG A 41 -0.683 -4.068 -7.743 1.00 3.30 N ATOM 627 CA ARG A 41 -1.101 -5.330 -7.150 1.00 55.12 C ATOM 628 C ARG A 41 -2.623 -5.443 -7.168 1.00 12.10 C ATOM 629 O ARG A 41 -3.194 -6.317 -6.514 1.00 74.14 O ATOM 630 CB ARG A 41 -0.586 -5.440 -5.713 1.00 73.42 C ATOM 631 CG ARG A 41 0.923 -5.570 -5.607 1.00 34.11 C ATOM 632 CD ARG A 41 1.376 -5.517 -4.159 1.00 43.23 C ATOM 633 NE ARG A 41 2.825 -5.671 -4.022 1.00 2.34 N ATOM 634 CZ ARG A 41 3.697 -4.672 -4.177 1.00 34.03 C ATOM 635 NH1 ARG A 41 3.282 -3.475 -4.558 1.00 22.13 N ATOM 636 NH2 ARG A 41 4.991 -4.870 -3.967 1.00 31.32 N ATOM 0 H ARG A 41 -0.846 -3.253 -7.152 1.00 3.30 H new ATOM 0 HA ARG A 41 -0.679 -6.145 -7.738 1.00 55.12 H new ATOM 0 HB2 ARG A 41 -0.905 -4.560 -5.155 1.00 73.42 H new ATOM 0 HB3 ARG A 41 -1.049 -6.304 -5.237 1.00 73.42 H new ATOM 0 HG2 ARG A 41 1.243 -6.510 -6.057 1.00 34.11 H new ATOM 0 HG3 ARG A 41 1.401 -4.768 -6.170 1.00 34.11 H new ATOM 0 HD2 ARG A 41 1.071 -4.567 -3.720 1.00 43.23 H new ATOM 0 HD3 ARG A 41 0.875 -6.304 -3.595 1.00 43.23 H new ATOM 0 HE ARG A 41 3.190 -6.596 -3.795 1.00 2.34 H new ATOM 0 HH11 ARG A 41 2.291 -3.311 -4.735 1.00 22.13 H new ATOM 0 HH12 ARG A 41 3.953 -2.716 -4.675 1.00 22.13 H new ATOM 0 HH21 ARG A 41 5.327 -5.791 -3.685 1.00 31.32 H new ATOM 0 HH22 ARG A 41 5.651 -4.101 -4.088 1.00 31.32 H new ATOM 650 N SER A 42 -3.262 -4.558 -7.934 1.00 52.32 N ATOM 651 CA SER A 42 -4.722 -4.496 -8.024 1.00 63.23 C ATOM 652 C SER A 42 -5.337 -4.175 -6.664 1.00 70.25 C ATOM 653 O SER A 42 -5.999 -5.011 -6.047 1.00 73.44 O ATOM 654 CB SER A 42 -5.289 -5.807 -8.578 1.00 51.31 C ATOM 655 OG SER A 42 -4.656 -6.150 -9.798 1.00 15.12 O ATOM 0 H SER A 42 -2.783 -3.865 -8.509 1.00 52.32 H new ATOM 0 HA SER A 42 -4.984 -3.693 -8.713 1.00 63.23 H new ATOM 0 HB2 SER A 42 -5.146 -6.607 -7.851 1.00 51.31 H new ATOM 0 HB3 SER A 42 -6.363 -5.707 -8.735 1.00 51.31 H new ATOM 0 HG SER A 42 -5.030 -6.991 -10.136 1.00 15.12 H new ATOM 661 N LEU A 43 -5.100 -2.958 -6.197 1.00 51.33 N ATOM 662 CA LEU A 43 -5.609 -2.506 -4.909 1.00 31.03 C ATOM 663 C LEU A 43 -6.161 -1.090 -5.024 1.00 12.10 C ATOM 664 O LEU A 43 -5.655 -0.294 -5.813 1.00 33.31 O ATOM 665 CB LEU A 43 -4.491 -2.540 -3.863 1.00 40.11 C ATOM 666 CG LEU A 43 -4.078 -3.935 -3.390 1.00 1.02 C ATOM 667 CD1 LEU A 43 -2.689 -3.904 -2.772 1.00 23.32 C ATOM 668 CD2 LEU A 43 -5.083 -4.462 -2.382 1.00 41.12 C ATOM 0 H LEU A 43 -4.552 -2.258 -6.697 1.00 51.33 H new ATOM 0 HA LEU A 43 -6.412 -3.174 -4.599 1.00 31.03 H new ATOM 0 HB2 LEU A 43 -3.615 -2.041 -4.276 1.00 40.11 H new ATOM 0 HB3 LEU A 43 -4.809 -1.960 -2.997 1.00 40.11 H new ATOM 0 HG LEU A 43 -4.057 -4.599 -4.254 1.00 1.02 H new ATOM 0 HD11 LEU A 43 -2.415 -4.906 -2.442 1.00 23.32 H new ATOM 0 HD12 LEU A 43 -1.969 -3.556 -3.513 1.00 23.32 H new ATOM 0 HD13 LEU A 43 -2.686 -3.227 -1.917 1.00 23.32 H new ATOM 0 HD21 LEU A 43 -4.780 -5.456 -2.051 1.00 41.12 H new ATOM 0 HD22 LEU A 43 -5.124 -3.791 -1.524 1.00 41.12 H new ATOM 0 HD23 LEU A 43 -6.068 -4.519 -2.846 1.00 41.12 H new ATOM 680 N PRO A 44 -7.226 -0.773 -4.270 1.00 60.01 N ATOM 681 CA PRO A 44 -7.788 0.582 -4.225 1.00 40.40 C ATOM 682 C PRO A 44 -6.764 1.595 -3.719 1.00 24.41 C ATOM 683 O PRO A 44 -5.985 1.297 -2.809 1.00 44.35 O ATOM 684 CB PRO A 44 -8.957 0.465 -3.238 1.00 4.50 C ATOM 685 CG PRO A 44 -9.276 -0.992 -3.185 1.00 54.42 C ATOM 686 CD PRO A 44 -7.979 -1.709 -3.419 1.00 30.41 C ATOM 0 HA PRO A 44 -8.093 0.933 -5.211 1.00 40.40 H new ATOM 0 HB2 PRO A 44 -8.682 0.844 -2.254 1.00 4.50 H new ATOM 0 HB3 PRO A 44 -9.817 1.045 -3.574 1.00 4.50 H new ATOM 0 HG2 PRO A 44 -9.703 -1.263 -2.219 1.00 54.42 H new ATOM 0 HG3 PRO A 44 -10.011 -1.258 -3.944 1.00 54.42 H new ATOM 0 HD2 PRO A 44 -7.457 -1.912 -2.484 1.00 30.41 H new ATOM 0 HD3 PRO A 44 -8.133 -2.668 -3.913 1.00 30.41 H new ATOM 694 N VAL A 45 -6.776 2.788 -4.296 1.00 42.13 N ATOM 695 CA VAL A 45 -5.779 3.803 -3.973 1.00 64.42 C ATOM 696 C VAL A 45 -6.377 4.934 -3.138 1.00 21.44 C ATOM 697 O VAL A 45 -5.688 5.894 -2.786 1.00 34.54 O ATOM 698 CB VAL A 45 -5.137 4.390 -5.252 1.00 52.41 C ATOM 699 CG1 VAL A 45 -4.405 3.307 -6.030 1.00 33.05 C ATOM 700 CG2 VAL A 45 -6.185 5.064 -6.128 1.00 14.12 C ATOM 0 H VAL A 45 -7.464 3.079 -4.990 1.00 42.13 H new ATOM 0 HA VAL A 45 -5.007 3.306 -3.386 1.00 64.42 H new ATOM 0 HB VAL A 45 -4.412 5.146 -4.949 1.00 52.41 H new ATOM 0 HG11 VAL A 45 -3.960 3.740 -6.926 1.00 33.05 H new ATOM 0 HG12 VAL A 45 -3.620 2.878 -5.406 1.00 33.05 H new ATOM 0 HG13 VAL A 45 -5.109 2.525 -6.316 1.00 33.05 H new ATOM 0 HG21 VAL A 45 -5.708 5.468 -7.021 1.00 14.12 H new ATOM 0 HG22 VAL A 45 -6.940 4.334 -6.419 1.00 14.12 H new ATOM 0 HG23 VAL A 45 -6.658 5.873 -5.572 1.00 14.12 H new ATOM 710 N SER A 46 -7.657 4.815 -2.822 1.00 24.14 N ATOM 711 CA SER A 46 -8.339 5.816 -2.009 1.00 43.31 C ATOM 712 C SER A 46 -7.902 5.717 -0.544 1.00 51.42 C ATOM 713 O SER A 46 -7.393 4.685 -0.111 1.00 0.40 O ATOM 714 CB SER A 46 -9.848 5.625 -2.120 1.00 65.32 C ATOM 715 OG SER A 46 -10.241 5.466 -3.475 1.00 73.23 O ATOM 0 H SER A 46 -8.247 4.036 -3.115 1.00 24.14 H new ATOM 0 HA SER A 46 -8.071 6.806 -2.378 1.00 43.31 H new ATOM 0 HB2 SER A 46 -10.151 4.750 -1.544 1.00 65.32 H new ATOM 0 HB3 SER A 46 -10.360 6.484 -1.687 1.00 65.32 H new ATOM 0 HG SER A 46 -11.212 5.343 -3.522 1.00 73.23 H new ATOM 721 N GLY A 47 -8.105 6.789 0.213 1.00 74.21 N ATOM 722 CA GLY A 47 -7.730 6.791 1.612 1.00 2.01 C ATOM 723 C GLY A 47 -6.491 7.621 1.876 1.00 0.42 C ATOM 724 O GLY A 47 -5.985 8.297 0.976 1.00 72.54 O ATOM 0 H GLY A 47 -8.524 7.658 -0.119 1.00 74.21 H new ATOM 0 HA2 GLY A 47 -8.557 7.179 2.207 1.00 2.01 H new ATOM 0 HA3 GLY A 47 -7.554 5.766 1.940 1.00 2.01 H new ATOM 728 N THR A 48 -6.013 7.579 3.111 1.00 34.33 N ATOM 729 CA THR A 48 -4.816 8.304 3.506 1.00 24.11 C ATOM 730 C THR A 48 -3.594 7.388 3.458 1.00 61.54 C ATOM 731 O THR A 48 -3.711 6.218 3.095 1.00 53.12 O ATOM 732 CB THR A 48 -4.978 8.881 4.926 1.00 62.42 C ATOM 733 OG1 THR A 48 -5.583 7.902 5.782 1.00 54.23 O ATOM 734 CG2 THR A 48 -5.828 10.142 4.915 1.00 54.24 C ATOM 0 H THR A 48 -6.443 7.043 3.865 1.00 34.33 H new ATOM 0 HA THR A 48 -4.670 9.125 2.804 1.00 24.11 H new ATOM 0 HB THR A 48 -3.988 9.139 5.301 1.00 62.42 H new ATOM 0 HG1 THR A 48 -5.682 8.273 6.684 1.00 54.23 H new ATOM 0 HG21 THR A 48 -5.924 10.525 5.931 1.00 54.24 H new ATOM 0 HG22 THR A 48 -5.353 10.895 4.286 1.00 54.24 H new ATOM 0 HG23 THR A 48 -6.817 9.911 4.520 1.00 54.24 H new ATOM 742 N LYS A 49 -2.431 7.921 3.834 1.00 14.11 N ATOM 743 CA LYS A 49 -1.182 7.157 3.822 1.00 15.21 C ATOM 744 C LYS A 49 -1.320 5.849 4.596 1.00 71.32 C ATOM 745 O LYS A 49 -1.050 4.773 4.067 1.00 61.04 O ATOM 746 CB LYS A 49 -0.042 7.982 4.426 1.00 20.01 C ATOM 747 CG LYS A 49 1.281 7.230 4.492 1.00 44.35 C ATOM 748 CD LYS A 49 2.326 7.991 5.294 1.00 41.21 C ATOM 749 CE LYS A 49 3.618 7.197 5.412 1.00 50.42 C ATOM 750 NZ LYS A 49 4.618 7.882 6.269 1.00 5.43 N ATOM 0 H LYS A 49 -2.328 8.884 4.152 1.00 14.11 H new ATOM 0 HA LYS A 49 -0.954 6.924 2.782 1.00 15.21 H new ATOM 0 HB2 LYS A 49 0.093 8.888 3.836 1.00 20.01 H new ATOM 0 HB3 LYS A 49 -0.324 8.296 5.431 1.00 20.01 H new ATOM 0 HG2 LYS A 49 1.120 6.251 4.942 1.00 44.35 H new ATOM 0 HG3 LYS A 49 1.652 7.059 3.482 1.00 44.35 H new ATOM 0 HD2 LYS A 49 2.528 8.949 4.815 1.00 41.21 H new ATOM 0 HD3 LYS A 49 1.937 8.207 6.289 1.00 41.21 H new ATOM 0 HE2 LYS A 49 3.401 6.212 5.825 1.00 50.42 H new ATOM 0 HE3 LYS A 49 4.039 7.040 4.419 1.00 50.42 H new ATOM 0 HZ1 LYS A 49 5.574 7.571 6.003 1.00 5.43 H new ATOM 0 HZ2 LYS A 49 4.540 8.911 6.139 1.00 5.43 H new ATOM 0 HZ3 LYS A 49 4.442 7.644 7.266 1.00 5.43 H new ATOM 764 N THR A 50 -1.752 5.950 5.844 1.00 23.12 N ATOM 765 CA THR A 50 -1.839 4.789 6.716 1.00 12.41 C ATOM 766 C THR A 50 -2.837 3.762 6.178 1.00 21.14 C ATOM 767 O THR A 50 -2.610 2.556 6.284 1.00 52.01 O ATOM 768 CB THR A 50 -2.239 5.207 8.138 1.00 13.22 C ATOM 769 OG1 THR A 50 -1.508 6.382 8.517 1.00 62.25 O ATOM 770 CG2 THR A 50 -1.955 4.087 9.128 1.00 73.43 C ATOM 0 H THR A 50 -2.048 6.825 6.276 1.00 23.12 H new ATOM 0 HA THR A 50 -0.852 4.327 6.745 1.00 12.41 H new ATOM 0 HB THR A 50 -3.308 5.419 8.151 1.00 13.22 H new ATOM 0 HG1 THR A 50 -1.765 6.649 9.424 1.00 62.25 H new ATOM 0 HG21 THR A 50 -2.246 4.404 10.129 1.00 73.43 H new ATOM 0 HG22 THR A 50 -2.525 3.201 8.848 1.00 73.43 H new ATOM 0 HG23 THR A 50 -0.891 3.852 9.116 1.00 73.43 H new ATOM 778 N GLU A 51 -3.921 4.249 5.579 1.00 50.10 N ATOM 779 CA GLU A 51 -4.920 3.375 4.976 1.00 23.24 C ATOM 780 C GLU A 51 -4.280 2.514 3.893 1.00 43.20 C ATOM 781 O GLU A 51 -4.549 1.319 3.794 1.00 54.32 O ATOM 782 CB GLU A 51 -6.059 4.197 4.370 1.00 10.11 C ATOM 783 CG GLU A 51 -6.846 5.006 5.388 1.00 2.11 C ATOM 784 CD GLU A 51 -7.598 4.133 6.366 1.00 4.02 C ATOM 785 OE1 GLU A 51 -8.526 3.419 5.936 1.00 2.21 O ATOM 786 OE2 GLU A 51 -7.274 4.159 7.571 1.00 54.01 O ATOM 0 H GLU A 51 -4.129 5.244 5.499 1.00 50.10 H new ATOM 0 HA GLU A 51 -5.326 2.731 5.756 1.00 23.24 H new ATOM 0 HB2 GLU A 51 -5.647 4.875 3.623 1.00 10.11 H new ATOM 0 HB3 GLU A 51 -6.741 3.525 3.849 1.00 10.11 H new ATOM 0 HG2 GLU A 51 -6.164 5.656 5.936 1.00 2.11 H new ATOM 0 HG3 GLU A 51 -7.552 5.652 4.866 1.00 2.11 H new ATOM 793 N LEU A 52 -3.416 3.131 3.098 1.00 13.42 N ATOM 794 CA LEU A 52 -2.740 2.434 2.016 1.00 12.31 C ATOM 795 C LEU A 52 -1.767 1.400 2.577 1.00 0.24 C ATOM 796 O LEU A 52 -1.675 0.281 2.069 1.00 64.43 O ATOM 797 CB LEU A 52 -1.993 3.430 1.128 1.00 32.24 C ATOM 798 CG LEU A 52 -2.799 4.662 0.697 1.00 31.24 C ATOM 799 CD1 LEU A 52 -1.989 5.511 -0.267 1.00 63.23 C ATOM 800 CD2 LEU A 52 -4.125 4.258 0.067 1.00 73.22 C ATOM 0 H LEU A 52 -3.167 4.116 3.184 1.00 13.42 H new ATOM 0 HA LEU A 52 -3.489 1.920 1.414 1.00 12.31 H new ATOM 0 HB2 LEU A 52 -1.103 3.767 1.659 1.00 32.24 H new ATOM 0 HB3 LEU A 52 -1.653 2.909 0.233 1.00 32.24 H new ATOM 0 HG LEU A 52 -3.017 5.253 1.587 1.00 31.24 H new ATOM 0 HD11 LEU A 52 -2.573 6.382 -0.564 1.00 63.23 H new ATOM 0 HD12 LEU A 52 -1.071 5.839 0.220 1.00 63.23 H new ATOM 0 HD13 LEU A 52 -1.740 4.922 -1.150 1.00 63.23 H new ATOM 0 HD21 LEU A 52 -4.675 5.152 -0.229 1.00 73.22 H new ATOM 0 HD22 LEU A 52 -3.937 3.640 -0.811 1.00 73.22 H new ATOM 0 HD23 LEU A 52 -4.714 3.692 0.789 1.00 73.22 H new ATOM 812 N ILE A 53 -1.057 1.779 3.639 1.00 4.24 N ATOM 813 CA ILE A 53 -0.116 0.882 4.300 1.00 72.30 C ATOM 814 C ILE A 53 -0.832 -0.370 4.806 1.00 73.14 C ATOM 815 O ILE A 53 -0.423 -1.494 4.508 1.00 15.12 O ATOM 816 CB ILE A 53 0.595 1.576 5.487 1.00 55.33 C ATOM 817 CG1 ILE A 53 1.364 2.806 5.000 1.00 32.15 C ATOM 818 CG2 ILE A 53 1.536 0.602 6.187 1.00 14.10 C ATOM 819 CD1 ILE A 53 2.020 3.593 6.115 1.00 12.32 C ATOM 0 H ILE A 53 -1.118 2.706 4.060 1.00 4.24 H new ATOM 0 HA ILE A 53 0.634 0.602 3.561 1.00 72.30 H new ATOM 0 HB ILE A 53 -0.160 1.900 6.203 1.00 55.33 H new ATOM 0 HG12 ILE A 53 2.130 2.488 4.292 1.00 32.15 H new ATOM 0 HG13 ILE A 53 0.681 3.460 4.458 1.00 32.15 H new ATOM 0 HG21 ILE A 53 2.028 1.106 7.019 1.00 14.10 H new ATOM 0 HG22 ILE A 53 0.966 -0.248 6.563 1.00 14.10 H new ATOM 0 HG23 ILE A 53 2.288 0.251 5.480 1.00 14.10 H new ATOM 0 HD11 ILE A 53 2.546 4.450 5.695 1.00 12.32 H new ATOM 0 HD12 ILE A 53 1.258 3.942 6.812 1.00 12.32 H new ATOM 0 HD13 ILE A 53 2.729 2.955 6.643 1.00 12.32 H new ATOM 831 N GLU A 54 -1.915 -0.165 5.548 1.00 44.50 N ATOM 832 CA GLU A 54 -2.681 -1.269 6.116 1.00 11.10 C ATOM 833 C GLU A 54 -3.302 -2.125 5.017 1.00 65.24 C ATOM 834 O GLU A 54 -3.369 -3.350 5.130 1.00 55.12 O ATOM 835 CB GLU A 54 -3.764 -0.732 7.056 1.00 72.10 C ATOM 836 CG GLU A 54 -3.201 0.051 8.231 1.00 53.41 C ATOM 837 CD GLU A 54 -4.269 0.521 9.194 1.00 2.35 C ATOM 838 OE1 GLU A 54 -4.901 -0.332 9.852 1.00 51.25 O ATOM 839 OE2 GLU A 54 -4.459 1.746 9.326 1.00 72.32 O ATOM 0 H GLU A 54 -2.284 0.760 5.771 1.00 44.50 H new ATOM 0 HA GLU A 54 -2.001 -1.899 6.689 1.00 11.10 H new ATOM 0 HB2 GLU A 54 -4.441 -0.091 6.491 1.00 72.10 H new ATOM 0 HB3 GLU A 54 -4.355 -1.566 7.433 1.00 72.10 H new ATOM 0 HG2 GLU A 54 -2.485 -0.573 8.767 1.00 53.41 H new ATOM 0 HG3 GLU A 54 -2.652 0.915 7.856 1.00 53.41 H new ATOM 846 N ARG A 55 -3.726 -1.471 3.943 1.00 23.32 N ATOM 847 CA ARG A 55 -4.319 -2.159 2.806 1.00 3.01 C ATOM 848 C ARG A 55 -3.290 -3.060 2.126 1.00 5.14 C ATOM 849 O ARG A 55 -3.594 -4.192 1.745 1.00 33.04 O ATOM 850 CB ARG A 55 -4.879 -1.139 1.814 1.00 21.34 C ATOM 851 CG ARG A 55 -5.651 -1.753 0.664 1.00 70.43 C ATOM 852 CD ARG A 55 -6.370 -0.681 -0.128 1.00 33.23 C ATOM 853 NE ARG A 55 -7.304 0.067 0.710 1.00 42.44 N ATOM 854 CZ ARG A 55 -7.562 1.369 0.576 1.00 44.52 C ATOM 855 NH1 ARG A 55 -6.954 2.078 -0.364 1.00 35.14 N ATOM 856 NH2 ARG A 55 -8.425 1.960 1.393 1.00 42.52 N ATOM 0 H ARG A 55 -3.669 -0.458 3.837 1.00 23.32 H new ATOM 0 HA ARG A 55 -5.135 -2.787 3.163 1.00 3.01 H new ATOM 0 HB2 ARG A 55 -5.532 -0.449 2.349 1.00 21.34 H new ATOM 0 HB3 ARG A 55 -4.055 -0.550 1.411 1.00 21.34 H new ATOM 0 HG2 ARG A 55 -4.969 -2.299 0.012 1.00 70.43 H new ATOM 0 HG3 ARG A 55 -6.372 -2.475 1.047 1.00 70.43 H new ATOM 0 HD2 ARG A 55 -5.641 0.003 -0.562 1.00 33.23 H new ATOM 0 HD3 ARG A 55 -6.910 -1.139 -0.957 1.00 33.23 H new ATOM 0 HE ARG A 55 -7.792 -0.441 1.448 1.00 42.44 H new ATOM 0 HH11 ARG A 55 -6.285 1.629 -0.989 1.00 35.14 H new ATOM 0 HH12 ARG A 55 -7.155 3.073 -0.462 1.00 35.14 H new ATOM 0 HH21 ARG A 55 -8.890 1.419 2.122 1.00 42.52 H new ATOM 0 HH22 ARG A 55 -8.623 2.955 1.292 1.00 42.52 H new ATOM 870 N LEU A 56 -2.068 -2.554 1.989 1.00 33.14 N ATOM 871 CA LEU A 56 -0.970 -3.341 1.438 1.00 25.41 C ATOM 872 C LEU A 56 -0.689 -4.557 2.313 1.00 22.42 C ATOM 873 O LEU A 56 -0.488 -5.663 1.807 1.00 63.44 O ATOM 874 CB LEU A 56 0.295 -2.487 1.312 1.00 52.02 C ATOM 875 CG LEU A 56 0.299 -1.484 0.158 1.00 32.32 C ATOM 876 CD1 LEU A 56 1.498 -0.557 0.267 1.00 54.33 C ATOM 877 CD2 LEU A 56 0.315 -2.211 -1.178 1.00 31.35 C ATOM 0 H LEU A 56 -1.813 -1.602 2.252 1.00 33.14 H new ATOM 0 HA LEU A 56 -1.264 -3.683 0.446 1.00 25.41 H new ATOM 0 HB2 LEU A 56 0.439 -1.942 2.245 1.00 52.02 H new ATOM 0 HB3 LEU A 56 1.151 -3.152 1.196 1.00 52.02 H new ATOM 0 HG LEU A 56 -0.611 -0.886 0.217 1.00 32.32 H new ATOM 0 HD11 LEU A 56 1.487 0.151 -0.562 1.00 54.33 H new ATOM 0 HD12 LEU A 56 1.453 -0.013 1.210 1.00 54.33 H new ATOM 0 HD13 LEU A 56 2.416 -1.144 0.231 1.00 54.33 H new ATOM 0 HD21 LEU A 56 0.318 -1.482 -1.989 1.00 31.35 H new ATOM 0 HD22 LEU A 56 1.209 -2.831 -1.244 1.00 31.35 H new ATOM 0 HD23 LEU A 56 -0.570 -2.842 -1.260 1.00 31.35 H new ATOM 889 N ARG A 57 -0.693 -4.348 3.627 1.00 44.31 N ATOM 890 CA ARG A 57 -0.441 -5.426 4.577 1.00 72.43 C ATOM 891 C ARG A 57 -1.494 -6.520 4.439 1.00 62.33 C ATOM 892 O ARG A 57 -1.179 -7.707 4.475 1.00 62.44 O ATOM 893 CB ARG A 57 -0.436 -4.890 6.011 1.00 53.35 C ATOM 894 CG ARG A 57 0.605 -3.810 6.264 1.00 4.33 C ATOM 895 CD ARG A 57 0.657 -3.426 7.735 1.00 10.23 C ATOM 896 NE ARG A 57 1.111 -4.540 8.564 1.00 1.41 N ATOM 897 CZ ARG A 57 0.659 -4.800 9.794 1.00 71.41 C ATOM 898 NH1 ARG A 57 -0.233 -4.001 10.367 1.00 10.53 N ATOM 899 NH2 ARG A 57 1.115 -5.855 10.454 1.00 72.31 N ATOM 0 H ARG A 57 -0.868 -3.440 4.058 1.00 44.31 H new ATOM 0 HA ARG A 57 0.539 -5.849 4.355 1.00 72.43 H new ATOM 0 HB2 ARG A 57 -1.423 -4.490 6.242 1.00 53.35 H new ATOM 0 HB3 ARG A 57 -0.259 -5.718 6.697 1.00 53.35 H new ATOM 0 HG2 ARG A 57 1.585 -4.164 5.944 1.00 4.33 H new ATOM 0 HG3 ARG A 57 0.372 -2.930 5.664 1.00 4.33 H new ATOM 0 HD2 ARG A 57 1.327 -2.576 7.867 1.00 10.23 H new ATOM 0 HD3 ARG A 57 -0.332 -3.106 8.064 1.00 10.23 H new ATOM 0 HE ARG A 57 1.821 -5.162 8.177 1.00 1.41 H new ATOM 0 HH11 ARG A 57 -0.578 -3.181 9.868 1.00 10.53 H new ATOM 0 HH12 ARG A 57 -0.573 -4.207 11.306 1.00 10.53 H new ATOM 0 HH21 ARG A 57 1.809 -6.466 10.023 1.00 72.31 H new ATOM 0 HH22 ARG A 57 0.772 -6.056 11.393 1.00 72.31 H new ATOM 913 N ALA A 58 -2.745 -6.105 4.261 1.00 60.23 N ATOM 914 CA ALA A 58 -3.850 -7.042 4.103 1.00 42.32 C ATOM 915 C ALA A 58 -3.689 -7.879 2.836 1.00 40.34 C ATOM 916 O ALA A 58 -4.092 -9.043 2.794 1.00 35.13 O ATOM 917 CB ALA A 58 -5.176 -6.296 4.089 1.00 43.14 C ATOM 0 H ALA A 58 -3.018 -5.123 4.223 1.00 60.23 H new ATOM 0 HA ALA A 58 -3.841 -7.723 4.954 1.00 42.32 H new ATOM 0 HB1 ALA A 58 -5.993 -7.008 3.970 1.00 43.14 H new ATOM 0 HB2 ALA A 58 -5.299 -5.755 5.027 1.00 43.14 H new ATOM 0 HB3 ALA A 58 -5.187 -5.589 3.259 1.00 43.14 H new ATOM 923 N TYR A 59 -3.093 -7.287 1.805 1.00 11.31 N ATOM 924 CA TYR A 59 -2.858 -7.995 0.553 1.00 12.30 C ATOM 925 C TYR A 59 -1.683 -8.958 0.689 1.00 1.34 C ATOM 926 O TYR A 59 -1.737 -10.079 0.197 1.00 72.22 O ATOM 927 CB TYR A 59 -2.609 -7.009 -0.592 1.00 44.24 C ATOM 928 CG TYR A 59 -2.382 -7.680 -1.931 1.00 1.33 C ATOM 929 CD1 TYR A 59 -3.440 -8.231 -2.646 1.00 35.33 C ATOM 930 CD2 TYR A 59 -1.111 -7.758 -2.481 1.00 13.31 C ATOM 931 CE1 TYR A 59 -3.233 -8.845 -3.867 1.00 65.50 C ATOM 932 CE2 TYR A 59 -0.897 -8.371 -3.700 1.00 33.42 C ATOM 933 CZ TYR A 59 -1.960 -8.909 -4.392 1.00 22.21 C ATOM 934 OH TYR A 59 -1.745 -9.524 -5.605 1.00 75.10 O ATOM 0 H TYR A 59 -2.765 -6.321 1.813 1.00 11.31 H new ATOM 0 HA TYR A 59 -3.753 -8.573 0.320 1.00 12.30 H new ATOM 0 HB2 TYR A 59 -3.462 -6.335 -0.672 1.00 44.24 H new ATOM 0 HB3 TYR A 59 -1.741 -6.396 -0.350 1.00 44.24 H new ATOM 0 HD1 TYR A 59 -4.440 -8.178 -2.241 1.00 35.33 H new ATOM 0 HD2 TYR A 59 -0.274 -7.332 -1.947 1.00 13.31 H new ATOM 0 HE1 TYR A 59 -4.065 -9.273 -4.407 1.00 65.50 H new ATOM 0 HE2 TYR A 59 0.101 -8.428 -4.110 1.00 33.42 H new ATOM 0 HH TYR A 59 -0.792 -9.480 -5.830 1.00 75.10 H new ATOM 944 N GLN A 60 -0.631 -8.528 1.376 1.00 71.21 N ATOM 945 CA GLN A 60 0.556 -9.360 1.547 1.00 70.02 C ATOM 946 C GLN A 60 0.215 -10.597 2.373 1.00 64.21 C ATOM 947 O GLN A 60 0.671 -11.702 2.077 1.00 2.24 O ATOM 948 CB GLN A 60 1.682 -8.557 2.211 1.00 13.20 C ATOM 949 CG GLN A 60 3.083 -9.094 1.938 1.00 30.23 C ATOM 950 CD GLN A 60 3.432 -10.334 2.743 1.00 11.45 C ATOM 951 OE1 GLN A 60 2.967 -10.514 3.870 1.00 45.31 O ATOM 952 NE2 GLN A 60 4.252 -11.199 2.168 1.00 61.24 N ATOM 0 H GLN A 60 -0.575 -7.612 1.822 1.00 71.21 H new ATOM 0 HA GLN A 60 0.903 -9.684 0.566 1.00 70.02 H new ATOM 0 HB2 GLN A 60 1.628 -7.525 1.866 1.00 13.20 H new ATOM 0 HB3 GLN A 60 1.515 -8.542 3.288 1.00 13.20 H new ATOM 0 HG2 GLN A 60 3.173 -9.324 0.876 1.00 30.23 H new ATOM 0 HG3 GLN A 60 3.811 -8.313 2.158 1.00 30.23 H new ATOM 0 HE21 GLN A 60 4.615 -11.013 1.233 1.00 61.24 H new ATOM 0 HE22 GLN A 60 4.521 -12.051 2.660 1.00 61.24 H new ATOM 961 N ASP A 61 -0.615 -10.405 3.392 1.00 54.40 N ATOM 962 CA ASP A 61 -1.033 -11.497 4.266 1.00 72.05 C ATOM 963 C ASP A 61 -1.742 -12.594 3.471 1.00 74.45 C ATOM 964 O ASP A 61 -1.480 -13.783 3.665 1.00 71.32 O ATOM 965 CB ASP A 61 -1.957 -10.965 5.365 1.00 43.02 C ATOM 966 CG ASP A 61 -2.339 -12.031 6.375 1.00 23.55 C ATOM 967 OD1 ASP A 61 -3.330 -12.754 6.138 1.00 73.41 O ATOM 968 OD2 ASP A 61 -1.650 -12.141 7.413 1.00 2.33 O ATOM 0 H ASP A 61 -1.014 -9.498 3.635 1.00 54.40 H new ATOM 0 HA ASP A 61 -0.142 -11.928 4.723 1.00 72.05 H new ATOM 0 HB2 ASP A 61 -1.464 -10.141 5.881 1.00 43.02 H new ATOM 0 HB3 ASP A 61 -2.861 -10.561 4.910 1.00 43.02 H new ATOM 973 N GLN A 62 -2.610 -12.188 2.547 1.00 73.51 N ATOM 974 CA GLN A 62 -3.400 -13.141 1.768 1.00 43.41 C ATOM 975 C GLN A 62 -2.587 -13.727 0.612 1.00 61.25 C ATOM 976 O GLN A 62 -3.071 -14.585 -0.127 1.00 72.03 O ATOM 977 CB GLN A 62 -4.684 -12.482 1.248 1.00 63.52 C ATOM 978 CG GLN A 62 -4.443 -11.311 0.313 1.00 61.04 C ATOM 979 CD GLN A 62 -5.719 -10.593 -0.071 1.00 65.31 C ATOM 980 OE1 GLN A 62 -6.363 -10.933 -1.061 1.00 73.43 O ATOM 981 NE2 GLN A 62 -6.095 -9.599 0.714 1.00 24.12 N ATOM 0 H GLN A 62 -2.784 -11.209 2.319 1.00 73.51 H new ATOM 0 HA GLN A 62 -3.676 -13.962 2.429 1.00 43.41 H new ATOM 0 HB2 GLN A 62 -5.280 -13.232 0.728 1.00 63.52 H new ATOM 0 HB3 GLN A 62 -5.274 -12.139 2.098 1.00 63.52 H new ATOM 0 HG2 GLN A 62 -3.764 -10.605 0.791 1.00 61.04 H new ATOM 0 HG3 GLN A 62 -3.947 -11.669 -0.589 1.00 61.04 H new ATOM 0 HE21 GLN A 62 -5.531 -9.349 1.526 1.00 24.12 H new ATOM 0 HE22 GLN A 62 -6.949 -9.081 0.508 1.00 24.12 H new